# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Hideki Ohtsu' _publ_contact_author_email ohtsu@ims.ac.jp loop_ _publ_author_name H.Ohtsu K.Tanaka data_Ru_bpy2_3Me1pbn _database_code_depnum_ccdc_archive 'CCDC 844850' #TrackingRef 'shelxl_3Me1pbn.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H33 F12 N7 O P2 Ru' _chemical_formula_sum 'C39 H33 F12 N7 O P2 Ru' _chemical_formula_weight 1006.73 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' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _publ_section_references ; Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, D. Siliqi, R. Spagna (2007) SIR2008 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1998). REQAB. Rigaku Corporation, Tokyo, Japan. ; _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' 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 14.366(3) _cell_length_b 17.909(4) _cell_length_c 15.685(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.139(3) _cell_angle_gamma 90.00 _cell_volume 3994.8(16) _cell_formula_units_Z 4 _cell_measurement_temperature 123 _cell_measurement_reflns_used 11145 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.674 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2024 _exptl_absorpt_coefficient_mu 0.572 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9242 _exptl_absorpt_correction_T_max 0.9556 _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123 _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 60851 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_sigmaI/netI 0.0201 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 27.49 _reflns_number_total 9123 _reflns_number_gt 8134 _reflns_threshold_expression F^2^>2.0\s(F^2^) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'CrystalStructure 4.0' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _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^)+(0.0715P)^2^+6.6566P] 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 9123 _refine_ls_number_parameters 562 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0566 _refine_ls_R_factor_gt 0.0511 _refine_ls_wR_factor_ref 0.1339 _refine_ls_wR_factor_gt 0.1287 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.079 _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 C1 C 0.4569(2) 0.01072(16) 0.2069(2) 0.0273(6) Uani 1 1 d . . . C2 C 0.3747(2) -0.01891(19) 0.1571(2) 0.0379(7) Uani 1 1 d . . . H2 H 0.3378 -0.0548 0.1819 0.046 Uiso 1 1 calc R . . C3 C 0.3483(2) 0.0037(2) 0.0739(2) 0.0391(8) Uani 1 1 d . . . H3 H 0.2932 -0.0160 0.0411 0.047 Uiso 1 1 calc R . . C4 C 0.3991(3) 0.1552(2) -0.1644(2) 0.0374(7) Uani 1 1 d . . . H4 H 0.3436 0.1354 -0.1967 0.045 Uiso 1 1 calc R . . C5 C 0.4486(3) 0.2081(2) -0.1996(2) 0.0383(8) Uani 1 1 d . . . H5 H 0.4271 0.2251 -0.2564 0.046 Uiso 1 1 calc R . . C6 C 0.5327(2) 0.2392(2) -0.1535(2) 0.0363(7) Uani 1 1 d . . . H6 H 0.5658 0.2770 -0.1792 0.044 Uiso 1 1 calc R . . C7 C 0.5652(2) 0.21439(19) -0.0727(2) 0.0329(7) Uani 1 1 d . . . H7 H 0.6221 0.2339 -0.0428 0.039 Uiso 1 1 calc R . . C8 C 0.5420(2) 0.13408(17) 0.05186(19) 0.0282(6) Uani 1 1 d . . . H8 H 0.5999 0.1506 0.0831 0.034 Uiso 1 1 calc R . . C9 C 0.4037(2) 0.05655(17) 0.0373(2) 0.0300(6) Uani 1 1 d . . . C10 C 0.4854(2) 0.08521(16) 0.08978(18) 0.0261(6) Uani 1 1 d . . . C11 C 0.4292(2) 0.12862(17) -0.0789(2) 0.0302(6) Uani 1 1 d . . . C12 C 0.5141(2) 0.15923(17) -0.03258(19) 0.0294(6) Uani 1 1 d . . . C13 C 0.49263(19) -0.01436(16) 0.29541(19) 0.0247(5) Uani 1 1 d . . . C14 C 0.4627(2) -0.07745(16) 0.3382(2) 0.0271(6) Uani 1 1 d . . . C15 C 0.5151(2) -0.09724(18) 0.4162(2) 0.0346(7) Uani 1 1 d . . . H15 H 0.4974 -0.1401 0.4459 0.042 Uiso 1 1 calc R . . C16 C 0.5920(2) -0.0563(2) 0.4516(2) 0.0355(7) Uani 1 1 d . . . H16 H 0.6288 -0.0713 0.5040 0.043 Uiso 1 1 calc R . . C17 C 0.6142(2) 0.00740(17) 0.4089(2) 0.0296(6) Uani 1 1 d . . . H17 H 0.6654 0.0374 0.4342 0.036 Uiso 1 1 calc R . . C18 C 0.3790(2) -0.12582(18) 0.3067(2) 0.0345(7) Uani 1 1 d . . . H18A H 0.3755 -0.1671 0.3471 0.052 Uiso 1 1 calc R . . H18B H 0.3856 -0.1459 0.2498 0.052 Uiso 1 1 calc R . . H18C H 0.3214 -0.0959 0.3028 0.052 Uiso 1 1 calc R . . C19 C 0.7721(2) 0.15695(16) 0.38080(18) 0.0264(6) Uani 1 1 d . . . C20 C 0.8356(2) 0.1899(2) 0.4458(2) 0.0356(7) Uani 1 1 d . . . H20 H 0.9008 0.1790 0.4504 0.043 Uiso 1 1 calc R . . C21 C 0.8028(3) 0.2382(2) 0.5030(2) 0.0408(8) Uani 1 1 d . . . H21 H 0.8453 0.2612 0.5471 0.049 Uiso 1 1 calc R . . C22 C 0.7077(3) 0.2529(2) 0.4958(2) 0.0417(8) Uani 1 1 d . . . H22 H 0.6838 0.2855 0.5353 0.050 Uiso 1 1 calc R . . C23 C 0.6479(2) 0.21937(18) 0.4302(2) 0.0330(7) Uani 1 1 d . . . H23 H 0.5825 0.2300 0.4249 0.040 Uiso 1 1 calc R . . C24 C 0.7983(2) 0.10398(17) 0.31659(19) 0.0271(6) Uani 1 1 d . . . C25 C 0.8894(2) 0.0798(2) 0.3136(2) 0.0357(7) Uani 1 1 d . . . H25 H 0.9397 0.0972 0.3546 0.043 Uiso 1 1 calc R . . C26 C 0.9061(2) 0.0301(2) 0.2502(3) 0.0407(8) Uani 1 1 d . . . H26 H 0.9681 0.0131 0.2470 0.049 Uiso 1 1 calc R . . C27 C 0.8312(2) 0.0050(2) 0.1909(2) 0.0375(7) Uani 1 1 d . . . H27 H 0.8411 -0.0296 0.1471 0.045 Uiso 1 1 calc R . . C28 C 0.7422(2) 0.03167(17) 0.1974(2) 0.0302(6) Uani 1 1 d . . . H28 H 0.6910 0.0146 0.1571 0.036 Uiso 1 1 calc R . . C29 C 0.5370(2) 0.27139(16) 0.20284(19) 0.0283(6) Uani 1 1 d . . . C30 C 0.5386(3) 0.34000(19) 0.1621(2) 0.0416(8) Uani 1 1 d . . . H30 H 0.4847 0.3714 0.1566 0.050 Uiso 1 1 calc R . . C31 C 0.6185(3) 0.3628(2) 0.1295(3) 0.0440(9) Uani 1 1 d . . . H31 H 0.6197 0.4091 0.1001 0.053 Uiso 1 1 calc R . . C32 C 0.6968(3) 0.31679(19) 0.1407(2) 0.0375(7) Uani 1 1 d . . . H32 H 0.7532 0.3317 0.1204 0.045 Uiso 1 1 calc R . . C33 C 0.6919(2) 0.24928(18) 0.18158(19) 0.0290(6) Uani 1 1 d . . . H33 H 0.7461 0.2183 0.1895 0.035 Uiso 1 1 calc R . . C34 C 0.4559(2) 0.24337(16) 0.24062(19) 0.0273(6) Uani 1 1 d . . . C35 C 0.3702(2) 0.27991(19) 0.2340(2) 0.0368(7) Uani 1 1 d . . . H35 H 0.3610 0.3258 0.2037 0.044 Uiso 1 1 calc R . . C36 C 0.2982(2) 0.2490(2) 0.2719(3) 0.0417(8) Uani 1 1 d . . . H36 H 0.2387 0.2730 0.2670 0.050 Uiso 1 1 calc R . . C37 C 0.3134(2) 0.18290(19) 0.3168(2) 0.0361(7) Uani 1 1 d . . . H37 H 0.2649 0.1610 0.3438 0.043 Uiso 1 1 calc R . . C38 C 0.4004(2) 0.14919(17) 0.3216(2) 0.0287(6) Uani 1 1 d . . . H38 H 0.4110 0.1039 0.3530 0.034 Uiso 1 1 calc R . . C39 C 0.1449(7) 0.0958(5) 0.1425(5) 0.117(3) Uani 1 1 d . . . H39A H 0.2133 0.0982 0.1579 0.176 Uiso 1 1 calc R . . H39B H 0.1293 0.0825 0.0815 0.176 Uiso 1 1 calc R . . H39C H 0.1193 0.0579 0.1779 0.176 Uiso 1 1 calc R . . F1 F 0.73649(13) 0.97516(11) 0.63356(15) 0.0434(5) Uani 1 1 d . . . F2 F 0.86783(16) 1.03406(14) 0.69456(15) 0.0522(6) Uani 1 1 d . . . F3 F 0.93475(16) 1.01570(14) 0.57499(16) 0.0540(6) Uani 1 1 d . . . F4 F 0.80195(17) 0.95843(19) 0.51259(18) 0.0757(9) Uani 1 1 d . . . F5 F 0.79175(19) 1.07310(14) 0.56895(17) 0.0614(7) Uani 1 1 d . . . F6 F 0.87786(16) 0.91798(13) 0.6404(2) 0.0668(8) Uani 1 1 d . . . F7 F 0.7695(2) 0.13810(16) 0.04894(18) 0.0628(7) Uani 1 1 d . . . F8 F 0.8956(2) 0.2044(2) 0.10571(19) 0.0806(9) Uani 1 1 d . . . F9 F 0.9456(2) 0.20681(19) -0.0267(2) 0.0785(9) Uani 1 1 d . . . F10 F 0.8184(2) 0.13991(18) -0.08051(18) 0.0744(8) Uani 1 1 d . . . F11 F 0.8015(2) 0.24804(16) -0.01024(18) 0.0646(7) Uani 1 1 d . . . F12 F 0.9168(3) 0.09833(19) 0.0364(2) 0.0850(10) Uani 1 1 d . . . N1 N 0.50865(16) 0.06411(13) 0.17566(15) 0.0237(5) Uani 1 1 d . . . N2 N 0.37742(19) 0.07778(15) -0.04463(17) 0.0336(6) Uani 1 1 d . . . N3 N 0.56631(16) 0.02818(13) 0.33341(15) 0.0236(5) Uani 1 1 d . . . N4 N 0.67842(17) 0.17240(14) 0.37378(15) 0.0254(5) Uani 1 1 d . . . N5 N 0.72492(16) 0.08044(14) 0.25782(15) 0.0250(5) Uani 1 1 d . . . N6 N 0.61294(17) 0.22529(13) 0.21091(15) 0.0245(5) Uani 1 1 d . . . N7 N 0.47082(16) 0.17762(13) 0.28387(15) 0.0234(5) Uani 1 1 d . . . O1 O 0.1020(3) 0.1719(3) 0.1583(3) 0.0903(12) Uani 1 1 d . . . H1 H 0.0492 0.1759 0.1278 0.136 Uiso 1 1 calc R . . P1 P 0.83575(6) 0.99512(5) 0.60353(6) 0.03282(19) Uani 1 1 d . . . P2 P 0.85842(8) 0.17237(7) 0.01153(7) 0.0491(2) Uani 1 1 d . . . Ru1 Ru 0.595597(15) 0.123749(12) 0.271264(14) 0.02136(9) 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 C1 0.0218(13) 0.0242(13) 0.0345(15) -0.0027(11) -0.0006(11) 0.0009(10) C2 0.0314(16) 0.0345(17) 0.0446(18) 0.0044(14) -0.0062(14) -0.0120(13) C3 0.0348(17) 0.0390(18) 0.0392(18) 0.0004(14) -0.0099(14) -0.0114(14) C4 0.0428(18) 0.0372(17) 0.0289(16) -0.0048(13) -0.0059(13) 0.0089(14) C5 0.0459(19) 0.0433(19) 0.0243(15) -0.0013(13) 0.0000(13) 0.0146(15) C6 0.0407(18) 0.0378(17) 0.0305(15) 0.0011(13) 0.0059(13) 0.0075(14) C7 0.0320(15) 0.0394(17) 0.0266(15) -0.0014(13) 0.0020(12) 0.0040(13) C8 0.0268(14) 0.0315(15) 0.0245(14) -0.0034(11) -0.0031(11) 0.0027(11) C9 0.0266(14) 0.0276(14) 0.0325(15) -0.0042(12) -0.0066(12) 0.0012(11) C10 0.0253(13) 0.0265(14) 0.0245(13) -0.0040(11) -0.0032(11) 0.0044(11) C11 0.0330(16) 0.0308(15) 0.0246(14) -0.0059(11) -0.0038(12) 0.0085(12) C12 0.0318(15) 0.0301(15) 0.0251(14) -0.0042(11) 0.0001(11) 0.0060(12) C13 0.0202(12) 0.0224(13) 0.0312(14) -0.0009(11) 0.0030(11) -0.0013(10) C14 0.0250(13) 0.0235(13) 0.0338(15) -0.0033(11) 0.0080(11) -0.0024(11) C15 0.0364(17) 0.0299(16) 0.0385(17) 0.0058(13) 0.0082(13) -0.0058(13) C16 0.0307(15) 0.0404(17) 0.0333(16) 0.0108(14) -0.0027(13) -0.0033(13) C17 0.0245(14) 0.0322(15) 0.0308(15) 0.0069(12) -0.0006(11) -0.0031(11) C18 0.0334(16) 0.0312(16) 0.0395(18) 0.0000(13) 0.0068(14) -0.0105(12) C19 0.0255(13) 0.0286(14) 0.0236(13) 0.0063(11) -0.0018(11) -0.0072(11) C20 0.0318(16) 0.0432(18) 0.0296(15) 0.0076(13) -0.0033(12) -0.0117(14) C21 0.050(2) 0.0429(19) 0.0280(16) 0.0005(14) 0.0000(14) -0.0179(16) C22 0.055(2) 0.0406(18) 0.0300(16) -0.0049(14) 0.0084(15) -0.0106(16) C23 0.0380(17) 0.0331(16) 0.0277(15) -0.0027(12) 0.0041(12) -0.0045(13) C24 0.0225(13) 0.0287(14) 0.0283(14) 0.0056(11) -0.0022(11) -0.0058(11) C25 0.0231(14) 0.0395(17) 0.0422(18) 0.0058(14) -0.0033(13) -0.0010(12) C26 0.0208(14) 0.0437(19) 0.057(2) 0.0054(17) 0.0051(14) 0.0071(13) C27 0.0347(17) 0.0366(17) 0.0414(18) -0.0001(14) 0.0055(14) 0.0077(13) C28 0.0254(14) 0.0306(15) 0.0335(15) -0.0016(12) 0.0007(12) 0.0031(11) C29 0.0337(15) 0.0234(14) 0.0282(14) 0.0007(11) 0.0055(12) 0.0019(11) C30 0.051(2) 0.0303(16) 0.047(2) 0.0091(14) 0.0184(16) 0.0095(15) C31 0.062(2) 0.0287(16) 0.046(2) 0.0093(15) 0.0231(18) -0.0011(16) C32 0.0441(18) 0.0340(17) 0.0368(17) -0.0001(14) 0.0142(14) -0.0113(14) C33 0.0287(14) 0.0312(15) 0.0270(14) -0.0006(12) 0.0040(11) -0.0065(12) C34 0.0310(15) 0.0237(13) 0.0268(14) 0.0027(11) 0.0031(11) 0.0023(11) C35 0.0355(17) 0.0305(16) 0.0444(18) 0.0078(14) 0.0057(14) 0.0082(13) C36 0.0309(16) 0.0407(19) 0.054(2) 0.0105(16) 0.0069(15) 0.0106(14) C37 0.0277(15) 0.0357(17) 0.0461(19) 0.0050(14) 0.0095(13) 0.0019(13) C38 0.0261(14) 0.0283(14) 0.0317(15) 0.0030(12) 0.0047(12) 0.0025(11) C39 0.152(8) 0.106(6) 0.100(5) 0.019(5) 0.036(5) 0.006(6) F1 0.0278(9) 0.0362(10) 0.0655(14) -0.0036(10) 0.0047(9) -0.0008(8) F2 0.0472(13) 0.0621(15) 0.0457(12) -0.0132(11) 0.0011(10) -0.0122(11) F3 0.0398(12) 0.0604(14) 0.0651(15) -0.0123(12) 0.0195(11) -0.0102(10) F4 0.0377(12) 0.119(3) 0.0675(16) -0.0541(17) -0.0016(11) 0.0101(14) F5 0.0700(16) 0.0488(13) 0.0708(16) 0.0232(12) 0.0285(13) 0.0167(12) F6 0.0347(12) 0.0364(12) 0.127(2) 0.0100(14) 0.0030(13) 0.0098(9) F7 0.0624(16) 0.0692(16) 0.0602(16) 0.0062(13) 0.0202(13) -0.0097(13) F8 0.0606(17) 0.113(3) 0.0627(17) -0.0193(17) -0.0089(14) -0.0034(17) F9 0.0536(16) 0.095(2) 0.093(2) 0.0151(18) 0.0314(15) -0.0074(15) F10 0.097(2) 0.0768(19) 0.0503(15) -0.0069(14) 0.0156(15) -0.0120(17) F11 0.0702(17) 0.0618(16) 0.0661(16) 0.0103(13) 0.0251(14) 0.0087(13) F12 0.102(2) 0.077(2) 0.084(2) 0.0254(17) 0.0407(19) 0.0366(19) N1 0.0201(11) 0.0240(11) 0.0254(11) -0.0007(9) -0.0020(9) 0.0006(9) N2 0.0321(13) 0.0331(14) 0.0313(13) -0.0029(11) -0.0103(11) 0.0034(11) N3 0.0218(11) 0.0217(11) 0.0269(12) 0.0010(9) 0.0017(9) -0.0011(9) N4 0.0275(12) 0.0257(12) 0.0220(11) 0.0025(9) 0.0006(9) -0.0053(9) N5 0.0215(11) 0.0266(12) 0.0260(12) 0.0030(9) 0.0000(9) -0.0021(9) N6 0.0274(12) 0.0236(11) 0.0221(11) -0.0004(9) 0.0025(9) -0.0039(9) N7 0.0224(11) 0.0239(11) 0.0231(11) 0.0007(9) 0.0004(9) 0.0010(9) O1 0.073(3) 0.111(4) 0.083(3) 0.009(2) -0.002(2) -0.007(2) P1 0.0258(4) 0.0308(4) 0.0406(5) -0.0042(3) 0.0001(3) 0.0009(3) P2 0.0494(6) 0.0552(6) 0.0447(5) 0.0036(5) 0.0139(4) 0.0011(5) Ru1 0.01932(13) 0.02143(13) 0.02222(13) 0.00116(8) -0.00086(9) -0.00143(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 C1 N1 1.345(4) . ? C1 C2 1.423(4) . ? C1 C13 1.481(4) . ? C2 C3 1.368(5) . ? C2 H2 0.9500 . ? C3 C9 1.409(5) . ? C3 H3 0.9500 . ? C4 C5 1.349(5) . ? C4 C11 1.431(4) . ? C4 H4 0.9500 . ? C5 C6 1.430(5) . ? C5 H5 0.9500 . ? C6 C7 1.363(4) . ? C6 H6 0.9500 . ? C7 C12 1.428(5) . ? C7 H7 0.9500 . ? C8 C10 1.385(4) . ? C8 C12 1.403(4) . ? C8 H8 0.9500 . ? C9 N2 1.342(4) . ? C9 C10 1.430(4) . ? C10 N1 1.393(4) . ? C11 N2 1.336(4) . ? C11 C12 1.437(4) . ? C13 N3 1.370(4) . ? C13 C14 1.412(4) . ? C14 C15 1.389(5) . ? C14 C18 1.508(4) . ? C15 C16 1.376(5) . ? C15 H15 0.9500 . ? C16 C17 1.383(4) . ? C16 H16 0.9500 . ? C17 N3 1.336(4) . ? C17 H17 0.9500 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 N4 1.364(4) . ? C19 C20 1.398(4) . ? C19 C24 1.470(4) . ? C20 C21 1.377(5) . ? C20 H20 0.9500 . ? C21 C22 1.381(6) . ? C21 H21 0.9500 . ? C22 C23 1.381(5) . ? C22 H22 0.9500 . ? C23 N4 1.339(4) . ? C23 H23 0.9500 . ? C24 N5 1.365(4) . ? C24 C25 1.386(4) . ? C25 C26 1.381(5) . ? C25 H25 0.9500 . ? C26 C27 1.393(5) . ? C26 H26 0.9500 . ? C27 C28 1.382(4) . ? C27 H27 0.9500 . ? C28 N5 1.338(4) . ? C28 H28 0.9500 . ? C29 N6 1.360(4) . ? C29 C30 1.387(4) . ? C29 C34 1.468(4) . ? C30 C31 1.383(5) . ? C30 H30 0.9500 . ? C31 C32 1.386(5) . ? C31 H31 0.9500 . ? C32 C33 1.375(5) . ? C32 H32 0.9500 . ? C33 N6 1.353(4) . ? C33 H33 0.9500 . ? C34 N7 1.361(4) . ? C34 C35 1.385(4) . ? C35 C36 1.379(5) . ? C35 H35 0.9500 . ? C36 C37 1.378(5) . ? C36 H36 0.9500 . ? C37 C38 1.381(4) . ? C37 H37 0.9500 . ? C38 N7 1.342(4) . ? C38 H38 0.9500 . ? C39 O1 1.532(9) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? F1 P1 1.604(2) . ? F2 P1 1.597(2) . ? F3 P1 1.593(2) . ? F4 P1 1.583(2) . ? F5 P1 1.596(2) . ? F6 P1 1.584(2) . ? F7 P2 1.602(3) . ? F8 P2 1.604(3) . ? F9 P2 1.589(3) . ? F10 P2 1.587(3) . ? F11 P2 1.594(3) . ? F12 P2 1.588(3) . ? N1 Ru1 2.102(2) . ? N3 Ru1 2.043(2) . ? N4 Ru1 2.054(2) . ? N5 Ru1 2.051(2) . ? N6 Ru1 2.081(2) . ? N7 Ru1 2.070(2) . ? O1 H1 0.8400 . ? 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 N1 C1 C2 121.6(3) . . ? N1 C1 C13 114.9(2) . . ? C2 C1 C13 123.5(3) . . ? C3 C2 C1 120.6(3) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 C9 119.4(3) . . ? C2 C3 H3 120.3 . . ? C9 C3 H3 120.3 . . ? C5 C4 C11 120.7(3) . . ? C5 C4 H4 119.6 . . ? C11 C4 H4 119.6 . . ? C4 C5 C6 121.5(3) . . ? C4 C5 H5 119.2 . . ? C6 C5 H5 119.2 . . ? C7 C6 C5 119.8(3) . . ? C7 C6 H6 120.1 . . ? C5 C6 H6 120.1 . . ? C6 C7 C12 120.4(3) . . ? C6 C7 H7 119.8 . . ? C12 C7 H7 119.8 . . ? C10 C8 C12 120.1(3) . . ? C10 C8 H8 119.9 . . ? C12 C8 H8 119.9 . . ? N2 C9 C3 118.8(3) . . ? N2 C9 C10 123.1(3) . . ? C3 C9 C10 118.1(3) . . ? C8 C10 N1 120.8(3) . . ? C8 C10 C9 117.6(3) . . ? N1 C10 C9 121.6(3) . . ? N2 C11 C4 119.5(3) . . ? N2 C11 C12 122.6(3) . . ? C4 C11 C12 118.0(3) . . ? C8 C12 C7 122.8(3) . . ? C8 C12 C11 117.6(3) . . ? C7 C12 C11 119.5(3) . . ? N3 C13 C14 120.4(3) . . ? N3 C13 C1 112.5(2) . . ? C14 C13 C1 126.9(3) . . ? C15 C14 C13 117.4(3) . . ? C15 C14 C18 116.7(3) . . ? C13 C14 C18 125.9(3) . . ? C16 C15 C14 121.6(3) . . ? C16 C15 H15 119.2 . . ? C14 C15 H15 119.2 . . ? C15 C16 C17 118.1(3) . . ? C15 C16 H16 120.9 . . ? C17 C16 H16 120.9 . . ? N3 C17 C16 122.3(3) . . ? N3 C17 H17 118.9 . . ? C16 C17 H17 118.9 . . ? C14 C18 H18A 109.5 . . ? C14 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C14 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N4 C19 C20 120.5(3) . . ? N4 C19 C24 114.9(2) . . ? C20 C19 C24 124.6(3) . . ? C21 C20 C19 119.5(3) . . ? C21 C20 H20 120.2 . . ? C19 C20 H20 120.2 . . ? C20 C21 C22 119.5(3) . . ? C20 C21 H21 120.2 . . ? C22 C21 H21 120.2 . . ? C21 C22 C23 118.8(3) . . ? C21 C22 H22 120.6 . . ? C23 C22 H22 120.6 . . ? N4 C23 C22 122.6(3) . . ? N4 C23 H23 118.7 . . ? C22 C23 H23 118.7 . . ? N5 C24 C25 121.5(3) . . ? N5 C24 C19 114.5(3) . . ? C25 C24 C19 124.0(3) . . ? C26 C25 C24 119.2(3) . . ? C26 C25 H25 120.4 . . ? C24 C25 H25 120.4 . . ? C25 C26 C27 119.5(3) . . ? C25 C26 H26 120.3 . . ? C27 C26 H26 120.3 . . ? C28 C27 C26 118.3(3) . . ? C28 C27 H27 120.8 . . ? C26 C27 H27 120.8 . . ? N5 C28 C27 123.0(3) . . ? N5 C28 H28 118.5 . . ? C27 C28 H28 118.5 . . ? N6 C29 C30 121.0(3) . . ? N6 C29 C34 115.3(3) . . ? C30 C29 C34 123.7(3) . . ? C31 C30 C29 120.1(3) . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C31 C32 118.6(3) . . ? C30 C31 H31 120.7 . . ? C32 C31 H31 120.7 . . ? C33 C32 C31 119.2(3) . . ? C33 C32 H32 120.4 . . ? C31 C32 H32 120.4 . . ? N6 C33 C32 122.6(3) . . ? N6 C33 H33 118.7 . . ? C32 C33 H33 118.7 . . ? N7 C34 C35 121.5(3) . . ? N7 C34 C29 114.8(3) . . ? C35 C34 C29 123.8(3) . . ? C36 C35 C34 119.4(3) . . ? C36 C35 H35 120.3 . . ? C34 C35 H35 120.3 . . ? C37 C36 C35 119.4(3) . . ? C37 C36 H36 120.3 . . ? C35 C36 H36 120.3 . . ? C36 C37 C38 118.7(3) . . ? C36 C37 H37 120.7 . . ? C38 C37 H37 120.7 . . ? N7 C38 C37 122.9(3) . . ? N7 C38 H38 118.6 . . ? C37 C38 H38 118.6 . . ? O1 C39 H39A 109.5 . . ? O1 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? O1 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C1 N1 C10 118.4(2) . . ? C1 N1 Ru1 113.87(19) . . ? C10 N1 Ru1 126.06(19) . . ? C11 N2 C9 118.8(3) . . ? C17 N3 C13 120.0(2) . . ? C17 N3 Ru1 122.8(2) . . ? C13 N3 Ru1 117.19(19) . . ? C23 N4 C19 119.1(3) . . ? C23 N4 Ru1 125.2(2) . . ? C19 N4 Ru1 115.7(2) . . ? C28 N5 C24 118.5(3) . . ? C28 N5 Ru1 125.5(2) . . ? C24 N5 Ru1 115.9(2) . . ? C33 N6 C29 118.4(3) . . ? C33 N6 Ru1 126.3(2) . . ? C29 N6 Ru1 115.24(19) . . ? C38 N7 C34 118.2(3) . . ? C38 N7 Ru1 125.6(2) . . ? C34 N7 Ru1 115.68(19) . . ? C39 O1 H1 109.5 . . ? F4 P1 F6 91.11(18) . . ? F4 P1 F3 90.86(14) . . ? F6 P1 F3 89.67(14) . . ? F4 P1 F5 90.04(17) . . ? F6 P1 F5 178.25(16) . . ? F3 P1 F5 91.63(14) . . ? F4 P1 F2 178.37(16) . . ? F6 P1 F2 90.44(16) . . ? F3 P1 F2 89.66(13) . . ? F5 P1 F2 88.40(15) . . ? F4 P1 F1 90.00(14) . . ? F6 P1 F1 90.46(13) . . ? F3 P1 F1 179.12(14) . . ? F5 P1 F1 88.22(13) . . ? F2 P1 F1 89.47(12) . . ? F10 P2 F12 91.62(19) . . ? F10 P2 F9 90.12(18) . . ? F12 P2 F9 89.95(18) . . ? F10 P2 F11 90.45(17) . . ? F12 P2 F11 177.9(2) . . ? F9 P2 F11 89.82(17) . . ? F10 P2 F7 89.32(16) . . ? F12 P2 F7 90.66(17) . . ? F9 P2 F7 179.18(18) . . ? F11 P2 F7 89.59(15) . . ? F10 P2 F8 178.07(19) . . ? F12 P2 F8 88.7(2) . . ? F9 P2 F8 91.79(18) . . ? F11 P2 F8 89.25(18) . . ? F7 P2 F8 88.77(17) . . ? N3 Ru1 N5 89.02(9) . . ? N3 Ru1 N4 96.75(9) . . ? N5 Ru1 N4 78.94(10) . . ? N3 Ru1 N7 96.05(9) . . ? N5 Ru1 N7 174.43(9) . . ? N4 Ru1 N7 98.11(10) . . ? N3 Ru1 N6 174.33(9) . . ? N5 Ru1 N6 96.61(9) . . ? N4 Ru1 N6 83.80(9) . . ? N7 Ru1 N6 78.30(10) . . ? N3 Ru1 N1 76.88(9) . . ? N5 Ru1 N1 100.94(9) . . ? N4 Ru1 N1 173.62(9) . . ? N7 Ru1 N1 82.52(9) . . ? N6 Ru1 N1 102.52(9) . . ? 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 N1 C1 C2 C3 3.2(5) . . . . ? C13 C1 C2 C3 -176.4(3) . . . . ? C1 C2 C3 C9 0.4(6) . . . . ? C11 C4 C5 C6 0.3(5) . . . . ? C4 C5 C6 C7 1.1(5) . . . . ? C5 C6 C7 C12 -2.0(5) . . . . ? C2 C3 C9 N2 179.4(3) . . . . ? C2 C3 C9 C10 -0.8(5) . . . . ? C12 C8 C10 N1 -175.2(3) . . . . ? C12 C8 C10 C9 5.8(4) . . . . ? N2 C9 C10 C8 -3.5(5) . . . . ? C3 C9 C10 C8 176.7(3) . . . . ? N2 C9 C10 N1 177.5(3) . . . . ? C3 C9 C10 N1 -2.3(4) . . . . ? C5 C4 C11 N2 178.1(3) . . . . ? C5 C4 C11 C12 -0.8(5) . . . . ? C10 C8 C12 C7 174.5(3) . . . . ? C10 C8 C12 C11 -4.1(4) . . . . ? C6 C7 C12 C8 -177.1(3) . . . . ? C6 C7 C12 C11 1.5(5) . . . . ? N2 C11 C12 C8 -0.2(4) . . . . ? C4 C11 C12 C8 178.6(3) . . . . ? N2 C11 C12 C7 -178.9(3) . . . . ? C4 C11 C12 C7 -0.1(4) . . . . ? N1 C1 C13 N3 7.4(4) . . . . ? C2 C1 C13 N3 -173.1(3) . . . . ? N1 C1 C13 C14 -168.2(3) . . . . ? C2 C1 C13 C14 11.4(5) . . . . ? N3 C13 C14 C15 -4.7(4) . . . . ? C1 C13 C14 C15 170.6(3) . . . . ? N3 C13 C14 C18 175.6(3) . . . . ? C1 C13 C14 C18 -9.2(5) . . . . ? C13 C14 C15 C16 1.3(5) . . . . ? C18 C14 C15 C16 -178.9(3) . . . . ? C14 C15 C16 C17 2.4(5) . . . . ? C15 C16 C17 N3 -3.0(5) . . . . ? N4 C19 C20 C21 0.1(5) . . . . ? C24 C19 C20 C21 -179.3(3) . . . . ? C19 C20 C21 C22 0.5(5) . . . . ? C20 C21 C22 C23 -0.9(5) . . . . ? C21 C22 C23 N4 0.8(5) . . . . ? N4 C19 C24 N5 2.2(4) . . . . ? C20 C19 C24 N5 -178.4(3) . . . . ? N4 C19 C24 C25 -178.7(3) . . . . ? C20 C19 C24 C25 0.7(5) . . . . ? N5 C24 C25 C26 -0.7(5) . . . . ? C19 C24 C25 C26 -179.7(3) . . . . ? C24 C25 C26 C27 -0.3(5) . . . . ? C25 C26 C27 C28 0.6(5) . . . . ? C26 C27 C28 N5 0.1(5) . . . . ? N6 C29 C30 C31 -0.5(5) . . . . ? C34 C29 C30 C31 178.9(3) . . . . ? C29 C30 C31 C32 -1.8(6) . . . . ? C30 C31 C32 C33 1.7(6) . . . . ? C31 C32 C33 N6 0.7(5) . . . . ? N6 C29 C34 N7 4.6(4) . . . . ? C30 C29 C34 N7 -174.8(3) . . . . ? N6 C29 C34 C35 -175.6(3) . . . . ? C30 C29 C34 C35 5.0(5) . . . . ? N7 C34 C35 C36 -0.1(5) . . . . ? C29 C34 C35 C36 -180.0(3) . . . . ? C34 C35 C36 C37 1.0(6) . . . . ? C35 C36 C37 C38 -0.7(6) . . . . ? C36 C37 C38 N7 -0.6(5) . . . . ? C2 C1 N1 C10 -6.1(4) . . . . ? C13 C1 N1 C10 173.4(2) . . . . ? C2 C1 N1 Ru1 160.0(3) . . . . ? C13 C1 N1 Ru1 -20.4(3) . . . . ? C8 C10 N1 C1 -173.2(3) . . . . ? C9 C10 N1 C1 5.8(4) . . . . ? C8 C10 N1 Ru1 22.5(4) . . . . ? C9 C10 N1 Ru1 -158.5(2) . . . . ? C4 C11 N2 C9 -176.2(3) . . . . ? C12 C11 N2 C9 2.6(5) . . . . ? C3 C9 N2 C11 179.1(3) . . . . ? C10 C9 N2 C11 -0.7(5) . . . . ? C16 C17 N3 C13 -0.4(5) . . . . ? C16 C17 N3 Ru1 178.0(2) . . . . ? C14 C13 N3 C17 4.3(4) . . . . ? C1 C13 N3 C17 -171.6(3) . . . . ? C14 C13 N3 Ru1 -174.2(2) . . . . ? C1 C13 N3 Ru1 9.9(3) . . . . ? C22 C23 N4 C19 -0.2(5) . . . . ? C22 C23 N4 Ru1 -177.1(2) . . . . ? C20 C19 N4 C23 -0.3(4) . . . . ? C24 C19 N4 C23 179.2(3) . . . . ? C20 C19 N4 Ru1 177.0(2) . . . . ? C24 C19 N4 Ru1 -3.6(3) . . . . ? C27 C28 N5 C24 -1.1(5) . . . . ? C27 C28 N5 Ru1 179.3(2) . . . . ? C25 C24 N5 C28 1.4(4) . . . . ? C19 C24 N5 C28 -179.5(3) . . . . ? C25 C24 N5 Ru1 -178.9(2) . . . . ? C19 C24 N5 Ru1 0.2(3) . . . . ? C32 C33 N6 C29 -2.9(4) . . . . ? C32 C33 N6 Ru1 178.6(2) . . . . ? C30 C29 N6 C33 2.9(4) . . . . ? C34 C29 N6 C33 -176.6(3) . . . . ? C30 C29 N6 Ru1 -178.5(3) . . . . ? C34 C29 N6 Ru1 2.0(3) . . . . ? C37 C38 N7 C34 1.5(5) . . . . ? C37 C38 N7 Ru1 -169.9(2) . . . . ? C35 C34 N7 C38 -1.1(4) . . . . ? C29 C34 N7 C38 178.8(3) . . . . ? C35 C34 N7 Ru1 171.1(2) . . . . ? C29 C34 N7 Ru1 -9.0(3) . . . . ? C17 N3 Ru1 N5 64.2(2) . . . . ? C13 N3 Ru1 N5 -117.3(2) . . . . ? C17 N3 Ru1 N4 -14.5(3) . . . . ? C13 N3 Ru1 N4 164.0(2) . . . . ? C17 N3 Ru1 N7 -113.5(2) . . . . ? C13 N3 Ru1 N7 65.0(2) . . . . ? C17 N3 Ru1 N6 -109.7(9) . . . . ? C13 N3 Ru1 N6 68.7(10) . . . . ? C17 N3 Ru1 N1 165.7(3) . . . . ? C13 N3 Ru1 N1 -15.8(2) . . . . ? C28 N5 Ru1 N3 81.0(2) . . . . ? C24 N5 Ru1 N3 -98.7(2) . . . . ? C28 N5 Ru1 N4 178.0(3) . . . . ? C24 N5 Ru1 N4 -1.6(2) . . . . ? C28 N5 Ru1 N7 -123.5(9) . . . . ? C24 N5 Ru1 N7 56.9(10) . . . . ? C28 N5 Ru1 N6 -99.6(2) . . . . ? C24 N5 Ru1 N6 80.7(2) . . . . ? C28 N5 Ru1 N1 4.5(3) . . . . ? C24 N5 Ru1 N1 -175.1(2) . . . . ? C23 N4 Ru1 N3 -92.4(2) . . . . ? C19 N4 Ru1 N3 90.5(2) . . . . ? C23 N4 Ru1 N5 179.9(3) . . . . ? C19 N4 Ru1 N5 2.9(2) . . . . ? C23 N4 Ru1 N7 4.7(3) . . . . ? C19 N4 Ru1 N7 -172.3(2) . . . . ? C23 N4 Ru1 N6 81.9(2) . . . . ? C19 N4 Ru1 N6 -95.1(2) . . . . ? C23 N4 Ru1 N1 -90.5(9) . . . . ? C19 N4 Ru1 N1 92.5(9) . . . . ? C38 N7 Ru1 N3 -1.0(2) . . . . ? C34 N7 Ru1 N3 -172.6(2) . . . . ? C38 N7 Ru1 N5 -156.4(9) . . . . ? C34 N7 Ru1 N5 32.0(10) . . . . ? C38 N7 Ru1 N4 -98.8(2) . . . . ? C34 N7 Ru1 N4 89.7(2) . . . . ? C38 N7 Ru1 N6 179.3(3) . . . . ? C34 N7 Ru1 N6 7.8(2) . . . . ? C38 N7 Ru1 N1 74.8(2) . . . . ? C34 N7 Ru1 N1 -96.7(2) . . . . ? C33 N6 Ru1 N3 169.5(8) . . . . ? C29 N6 Ru1 N3 -8.9(10) . . . . ? C33 N6 Ru1 N5 -4.4(2) . . . . ? C29 N6 Ru1 N5 177.1(2) . . . . ? C33 N6 Ru1 N4 73.7(2) . . . . ? C29 N6 Ru1 N4 -104.8(2) . . . . ? C33 N6 Ru1 N7 173.3(2) . . . . ? C29 N6 Ru1 N7 -5.2(2) . . . . ? C33 N6 Ru1 N1 -107.2(2) . . . . ? C29 N6 Ru1 N1 74.3(2) . . . . ? C1 N1 Ru1 N3 19.57(19) . . . . ? C10 N1 Ru1 N3 -175.5(2) . . . . ? C1 N1 Ru1 N5 106.0(2) . . . . ? C10 N1 Ru1 N5 -89.1(2) . . . . ? C1 N1 Ru1 N4 17.6(10) . . . . ? C10 N1 Ru1 N4 -177.5(8) . . . . ? C1 N1 Ru1 N7 -78.5(2) . . . . ? C10 N1 Ru1 N7 86.5(2) . . . . ? C1 N1 Ru1 N6 -154.7(2) . . . . ? C10 N1 Ru1 N6 10.3(2) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.455 _refine_diff_density_min -0.750 _refine_diff_density_rms 0.098 # Attachment 'shelxl_3Me1pbnHH.cif' data_Ru_bpy2_3Me1pbnHH _database_code_depnum_ccdc_archive 'CCDC 844851' #TrackingRef 'shelxl_3Me1pbnHH.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H44 F12 N8 O P2 Ru' _chemical_formula_sum 'C44 H44 F12 N8 O P2 Ru' _chemical_formula_weight 1091.88 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' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _publ_section_references ; Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, D. Siliqi, R. Spagna (2007) SIR2008 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1998). REQAB. Rigaku Corporation, Tokyo, Japan. ; _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.0594(11) _cell_length_b 12.6422(10) _cell_length_c 16.2069(16) _cell_angle_alpha 79.539(3) _cell_angle_beta 89.898(4) _cell_angle_gamma 69.469(2) _cell_volume 2270.3(4) _cell_formula_units_Z 2 _cell_measurement_temperature 123 _cell_measurement_reflns_used 6983 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.597 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1108 _exptl_absorpt_coefficient_mu 0.511 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8786 _exptl_absorpt_correction_T_max 0.9651 _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123 _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 34726 _diffrn_reflns_av_R_equivalents 0.0177 _diffrn_reflns_av_sigmaI/netI 0.0174 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 27.50 _reflns_number_total 10253 _reflns_number_gt 9444 _reflns_threshold_expression F^2^>2.0\s(F^2^) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'CrystalStructure 4.0' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _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^)+(0.0524P)^2^+2.3235P] 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 10253 _refine_ls_number_parameters 617 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0371 _refine_ls_wR_factor_ref 0.0972 _refine_ls_wR_factor_gt 0.0948 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.002 _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 C1 C 0.40209(18) 0.69864(17) 0.66693(13) 0.0199(4) Uani 1 1 d . . . C2 C 0.4764(2) 0.6270(2) 0.61787(14) 0.0258(4) Uani 1 1 d . . . H2 H 0.5191 0.6570 0.5765 0.031 Uiso 1 1 calc R . . C3 C 0.4882(2) 0.5131(2) 0.62914(14) 0.0272(5) Uani 1 1 d . . . H3 H 0.5383 0.4643 0.5955 0.033 Uiso 1 1 calc R . . C4 C 0.4192(2) 0.1867(2) 0.78945(16) 0.0326(5) Uani 1 1 d . . . H4 H 0.4745 0.1395 0.7574 0.039 Uiso 1 1 calc R . . C5 C 0.3678(3) 0.1378(2) 0.85419(17) 0.0382(6) Uani 1 1 d . . . H5 H 0.3881 0.0566 0.8667 0.046 Uiso 1 1 calc R . . C6 C 0.2868(3) 0.2058(2) 0.90129(18) 0.0389(6) Uani 1 1 d . . . H6 H 0.2512 0.1717 0.9456 0.047 Uiso 1 1 calc R . . C7 C 0.2582(2) 0.3246(2) 0.88284(16) 0.0332(5) Uani 1 1 d . . . H7 H 0.2031 0.3714 0.9152 0.040 Uiso 1 1 calc R . . C8 C 0.2737(2) 0.50439(19) 0.79802(15) 0.0282(5) Uani 1 1 d . . . H8A H 0.1892 0.5386 0.7770 0.034 Uiso 1 1 calc R . . H8B H 0.2809 0.5315 0.8506 0.034 Uiso 1 1 calc R . . C9 C 0.42597(19) 0.47049(18) 0.69022(14) 0.0231(4) Uani 1 1 d . . . C10 C 0.34545(18) 0.54797(18) 0.73442(13) 0.0213(4) Uani 1 1 d . . . C11 C 0.3895(2) 0.30647(19) 0.77103(14) 0.0261(4) Uani 1 1 d . . . C12 C 0.3088(2) 0.37582(19) 0.81805(14) 0.0251(4) Uani 1 1 d . . . C13 C 0.38906(18) 0.82032(18) 0.65986(13) 0.0203(4) Uani 1 1 d . . . C14 C 0.46801(19) 0.8723(2) 0.62209(13) 0.0250(4) Uani 1 1 d . . . C15 C 0.4337(2) 0.9910(2) 0.61270(14) 0.0282(5) Uani 1 1 d . . . H15 H 0.4839 1.0286 0.5862 0.034 Uiso 1 1 calc R . . C16 C 0.3284(2) 1.0554(2) 0.64103(15) 0.0300(5) Uani 1 1 d . . . H16 H 0.3030 1.1370 0.6314 0.036 Uiso 1 1 calc R . . C17 C 0.2608(2) 0.99808(19) 0.68382(14) 0.0266(4) Uani 1 1 d . . . H17 H 0.1903 1.0413 0.7066 0.032 Uiso 1 1 calc R . . C18 C 0.5882(2) 0.8083(2) 0.59361(16) 0.0323(5) Uani 1 1 d . . . H18A H 0.5786 0.7916 0.5379 0.049 Uiso 1 1 calc R . . H18B H 0.6264 0.7360 0.6337 0.049 Uiso 1 1 calc R . . H18C H 0.6377 0.8558 0.5908 0.049 Uiso 1 1 calc R . . C19 C 0.14433(18) 0.95221(18) 0.88748(13) 0.0213(4) Uani 1 1 d . . . C20 C 0.0837(2) 1.0441(2) 0.92569(15) 0.0273(5) Uani 1 1 d . . . H20 H 0.1179 1.0552 0.9747 0.033 Uiso 1 1 calc R . . C21 C -0.0269(2) 1.1190(2) 0.89166(16) 0.0315(5) Uani 1 1 d . . . H21 H -0.0689 1.1830 0.9165 0.038 Uiso 1 1 calc R . . C22 C -0.0760(2) 1.1003(2) 0.82108(16) 0.0307(5) Uani 1 1 d . . . H22 H -0.1524 1.1504 0.7972 0.037 Uiso 1 1 calc R . . C23 C -0.0115(2) 1.00706(19) 0.78616(15) 0.0265(4) Uani 1 1 d . . . H23 H -0.0455 0.9936 0.7381 0.032 Uiso 1 1 calc R . . C24 C 0.26206(19) 0.86657(18) 0.91901(13) 0.0218(4) Uani 1 1 d . . . C25 C 0.3216(2) 0.8656(2) 0.99253(15) 0.0293(5) Uani 1 1 d . . . H25 H 0.2885 0.9239 1.0245 0.035 Uiso 1 1 calc R . . C26 C 0.4298(2) 0.7785(2) 1.01864(16) 0.0346(5) Uani 1 1 d . . . H26 H 0.4715 0.7759 1.0691 0.042 Uiso 1 1 calc R . . C27 C 0.4761(2) 0.6957(2) 0.97061(16) 0.0332(5) Uani 1 1 d . . . H27 H 0.5504 0.6355 0.9874 0.040 Uiso 1 1 calc R . . C28 C 0.41323(19) 0.7014(2) 0.89766(15) 0.0271(5) Uani 1 1 d . . . H28 H 0.4459 0.6445 0.8645 0.032 Uiso 1 1 calc R . . C29 C 0.00342(18) 0.71154(18) 0.79238(13) 0.0219(4) Uani 1 1 d . . . C30 C -0.0780(2) 0.6668(2) 0.83064(15) 0.0287(5) Uani 1 1 d . . . H30 H -0.1393 0.6598 0.7978 0.034 Uiso 1 1 calc R . . C31 C -0.0689(2) 0.6326(2) 0.91724(16) 0.0319(5) Uani 1 1 d . . . H31 H -0.1235 0.6014 0.9444 0.038 Uiso 1 1 calc R . . C32 C 0.0205(2) 0.6443(2) 0.96364(14) 0.0285(5) Uani 1 1 d . . . H32 H 0.0261 0.6247 1.0233 0.034 Uiso 1 1 calc R . . C33 C 0.1018(2) 0.68518(18) 0.92168(13) 0.0239(4) Uani 1 1 d . . . H33 H 0.1651 0.6904 0.9536 0.029 Uiso 1 1 calc R . . C34 C -0.00140(18) 0.75385(18) 0.70107(13) 0.0225(4) Uani 1 1 d . . . C35 C -0.0830(2) 0.7474(2) 0.64381(15) 0.0323(5) Uani 1 1 d . . . H35 H -0.1404 0.7142 0.6626 0.039 Uiso 1 1 calc R . . C36 C -0.0803(2) 0.7896(3) 0.55896(16) 0.0394(6) Uani 1 1 d . . . H36 H -0.1359 0.7861 0.5190 0.047 Uiso 1 1 calc R . . C37 C 0.0042(2) 0.8369(2) 0.53351(15) 0.0352(5) Uani 1 1 d . . . H37 H 0.0077 0.8664 0.4757 0.042 Uiso 1 1 calc R . . C38 C 0.0839(2) 0.8406(2) 0.59338(14) 0.0274(5) Uani 1 1 d . . . H38 H 0.1422 0.8729 0.5754 0.033 Uiso 1 1 calc R . . C39 C 0.6200(3) 0.8604(3) 0.8111(2) 0.0502(7) Uani 1 1 d . . . H39A H 0.6285 0.8806 0.7507 0.075 Uiso 1 1 calc R . . H39B H 0.5374 0.8983 0.8233 0.075 Uiso 1 1 calc R . . H39C H 0.6421 0.7767 0.8276 0.075 Uiso 1 1 calc R . . C40 C 0.6968(3) 0.8980(2) 0.85773(16) 0.0389(6) Uani 1 1 d . . . C41 C 0.2469(4) 0.4666(4) 0.4987(3) 0.0817(13) Uani 1 1 d . . . H41A H 0.3236 0.4227 0.5300 0.123 Uiso 1 1 calc R . . H41B H 0.2503 0.5377 0.4646 0.123 Uiso 1 1 calc R . . H41C H 0.2290 0.4202 0.4620 0.123 Uiso 1 1 calc R . . C42 C 0.1556(4) 0.4947(4) 0.5568(3) 0.0642(9) Uani 1 1 d . . . H42A H 0.1782 0.5321 0.5992 0.077 Uiso 1 1 calc R . . H42B H 0.0800 0.5483 0.5265 0.077 Uiso 1 1 calc R . . C43 C 0.0435(4) 0.2955(3) 0.6943(3) 0.0738(12) Uani 1 1 d . . . H43A H 0.0376 0.2555 0.6490 0.111 Uiso 1 1 calc R . . H43B H -0.0273 0.3077 0.7265 0.111 Uiso 1 1 calc R . . H43C H 0.1142 0.2488 0.7316 0.111 Uiso 1 1 calc R . . C44 C 0.0526(3) 0.4085(3) 0.6576(2) 0.0553(8) Uani 1 1 d . . . H44A H -0.0248 0.4621 0.6298 0.066 Uiso 1 1 calc R . . H44B H 0.0748 0.4425 0.7024 0.066 Uiso 1 1 calc R . . F1 F 0.3056(2) 0.97119(19) 0.33299(14) 0.0706(6) Uani 1 1 d . . . F2 F 0.30383(18) 0.7979(2) 0.32363(15) 0.0721(7) Uani 1 1 d . . . F3 F 0.28964(19) 0.7605(2) 0.46377(16) 0.0765(7) Uani 1 1 d . . . F4 F 0.29263(19) 0.9327(2) 0.47144(13) 0.0710(7) Uani 1 1 d . . . F5 F 0.15592(14) 0.91817(17) 0.38484(10) 0.0495(4) Uani 1 1 d . . . F6 F 0.43987(14) 0.81178(15) 0.41041(11) 0.0442(4) Uani 1 1 d . . . F7 F 0.7030(2) 0.58063(18) 0.76893(18) 0.0940(9) Uani 1 1 d U . . F8 F 0.73634(18) 0.39667(19) 0.75857(13) 0.0601(5) Uani 1 1 d . . . F9 F 0.75226(16) 0.34601(17) 0.89973(13) 0.0570(5) Uani 1 1 d . . . F10 F 0.71839(16) 0.5297(2) 0.90942(16) 0.0761(8) Uani 1 1 d . . . F11 F 0.58797(14) 0.48656(16) 0.83324(14) 0.0613(6) Uani 1 1 d . . . F12 F 0.86617(14) 0.43936(15) 0.83495(11) 0.0435(4) Uani 1 1 d . . . N1 N 0.33133(15) 0.66035(15) 0.72155(11) 0.0190(3) Uani 1 1 d . . . N2 N 0.44097(19) 0.35615(17) 0.70596(13) 0.0309(4) Uani 1 1 d . . . H2A H 0.4854 0.3121 0.6733 0.037 Uiso 1 1 calc R . . N3 N 0.29100(15) 0.88289(15) 0.69455(11) 0.0204(3) Uani 1 1 d . . . N4 N 0.09710(16) 0.93475(15) 0.81731(11) 0.0204(3) Uani 1 1 d . . . N5 N 0.30727(15) 0.78473(15) 0.87187(11) 0.0204(3) Uani 1 1 d . . . N6 N 0.09479(15) 0.71780(14) 0.83746(11) 0.0190(3) Uani 1 1 d . . . N7 N 0.08222(15) 0.80045(15) 0.67590(11) 0.0204(3) Uani 1 1 d . . . N8 N 0.7597(3) 0.9252(2) 0.89442(17) 0.0553(7) Uani 1 1 d . . . O1 O 0.1424(2) 0.3898(2) 0.59675(17) 0.0637(6) Uani 1 1 d . . . P1 P 0.29687(5) 0.86559(5) 0.39744(4) 0.02820(13) Uani 1 1 d . . . P2 P 0.72676(6) 0.46282(6) 0.83296(5) 0.03473(15) Uani 1 1 d . . . Ru1 Ru 0.201364(14) 0.794416(13) 0.769573(10) 0.01776(6) 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 C1 0.0190(9) 0.0198(9) 0.0199(9) -0.0024(7) -0.0016(7) -0.0064(8) C2 0.0243(10) 0.0276(11) 0.0250(11) -0.0047(9) 0.0045(8) -0.0089(9) C3 0.0273(11) 0.0290(11) 0.0257(11) -0.0105(9) 0.0079(9) -0.0079(9) C4 0.0413(14) 0.0246(11) 0.0340(12) -0.0100(9) 0.0049(10) -0.0122(10) C5 0.0538(16) 0.0251(12) 0.0412(14) -0.0062(10) 0.0052(12) -0.0209(11) C6 0.0509(16) 0.0341(13) 0.0391(14) -0.0046(11) 0.0112(12) -0.0256(12) C7 0.0371(13) 0.0300(12) 0.0354(13) -0.0067(10) 0.0098(10) -0.0152(10) C8 0.0304(11) 0.0220(10) 0.0315(12) -0.0064(9) 0.0114(9) -0.0078(9) C9 0.0241(10) 0.0202(10) 0.0240(10) -0.0051(8) 0.0003(8) -0.0065(8) C10 0.0196(9) 0.0220(10) 0.0210(10) -0.0045(8) -0.0013(8) -0.0058(8) C11 0.0281(11) 0.0256(11) 0.0271(11) -0.0062(9) 0.0004(9) -0.0121(9) C12 0.0255(11) 0.0252(11) 0.0257(11) -0.0049(8) 0.0012(8) -0.0106(9) C13 0.0190(9) 0.0229(10) 0.0176(9) -0.0022(8) -0.0020(7) -0.0067(8) C14 0.0226(10) 0.0329(12) 0.0205(10) -0.0023(8) -0.0012(8) -0.0125(9) C15 0.0326(12) 0.0331(12) 0.0239(11) -0.0003(9) -0.0016(9) -0.0201(10) C16 0.0392(13) 0.0249(11) 0.0277(11) -0.0017(9) -0.0021(10) -0.0154(10) C17 0.0296(11) 0.0234(10) 0.0263(11) -0.0035(8) 0.0027(9) -0.0094(9) C18 0.0252(11) 0.0356(13) 0.0370(13) -0.0026(10) 0.0053(10) -0.0140(10) C19 0.0215(10) 0.0212(10) 0.0224(10) -0.0046(8) 0.0022(8) -0.0087(8) C20 0.0305(11) 0.0268(11) 0.0278(11) -0.0102(9) 0.0047(9) -0.0117(9) C21 0.0312(12) 0.0242(11) 0.0365(13) -0.0104(10) 0.0069(10) -0.0046(9) C22 0.0241(11) 0.0252(11) 0.0366(13) -0.0048(9) 0.0006(9) -0.0017(9) C23 0.0216(10) 0.0254(11) 0.0292(11) -0.0047(9) -0.0037(8) -0.0047(8) C24 0.0210(10) 0.0235(10) 0.0224(10) -0.0045(8) 0.0002(8) -0.0097(8) C25 0.0291(11) 0.0327(12) 0.0280(11) -0.0115(9) -0.0015(9) -0.0108(10) C26 0.0295(12) 0.0443(14) 0.0294(12) -0.0086(10) -0.0092(10) -0.0116(11) C27 0.0226(11) 0.0383(13) 0.0319(12) -0.0054(10) -0.0059(9) -0.0033(10) C28 0.0197(10) 0.0292(11) 0.0283(11) -0.0061(9) -0.0017(8) -0.0036(9) C29 0.0195(9) 0.0209(10) 0.0239(10) -0.0064(8) 0.0027(8) -0.0047(8) C30 0.0230(11) 0.0304(12) 0.0332(12) -0.0062(9) 0.0030(9) -0.0100(9) C31 0.0306(12) 0.0330(12) 0.0330(12) -0.0025(10) 0.0088(10) -0.0142(10) C32 0.0332(12) 0.0276(11) 0.0223(11) -0.0016(9) 0.0065(9) -0.0094(9) C33 0.0262(10) 0.0229(10) 0.0215(10) -0.0046(8) 0.0018(8) -0.0074(8) C34 0.0179(9) 0.0244(10) 0.0238(10) -0.0082(8) 0.0011(8) -0.0041(8) C35 0.0224(11) 0.0477(14) 0.0302(12) -0.0112(11) 0.0004(9) -0.0149(10) C36 0.0302(13) 0.0632(18) 0.0274(12) -0.0123(12) -0.0048(10) -0.0181(12) C37 0.0334(13) 0.0515(15) 0.0187(11) -0.0048(10) -0.0016(9) -0.0137(11) C38 0.0262(11) 0.0341(12) 0.0214(10) -0.0042(9) -0.0002(8) -0.0106(9) C39 0.0509(18) 0.0406(16) 0.0562(19) -0.0089(14) -0.0068(14) -0.0128(13) C40 0.0556(17) 0.0282(12) 0.0283(12) -0.0065(10) 0.0013(11) -0.0086(12) C41 0.074(3) 0.098(3) 0.065(3) -0.032(2) 0.008(2) -0.014(2) C42 0.061(2) 0.066(2) 0.071(2) -0.0196(19) 0.0094(18) -0.0265(19) C43 0.093(3) 0.0442(19) 0.079(3) -0.0138(18) 0.034(2) -0.0174(19) C44 0.0485(18) 0.0479(18) 0.062(2) -0.0085(15) 0.0039(15) -0.0088(14) F1 0.0685(13) 0.0602(13) 0.0683(13) 0.0228(10) 0.0057(11) -0.0222(11) F2 0.0473(11) 0.0920(16) 0.0823(15) -0.0626(13) -0.0100(10) -0.0088(10) F3 0.0505(12) 0.0678(14) 0.0898(16) 0.0358(12) -0.0015(11) -0.0201(10) F4 0.0583(12) 0.0896(16) 0.0562(12) -0.0452(11) -0.0138(9) 0.0000(11) F5 0.0275(8) 0.0721(12) 0.0384(9) -0.0058(8) -0.0041(6) -0.0070(8) F6 0.0286(8) 0.0535(10) 0.0528(10) -0.0172(8) -0.0001(7) -0.0140(7) F7 0.1076(19) 0.0445(11) 0.118(2) 0.0262(12) -0.0699(17) -0.0322(12) F8 0.0637(12) 0.0731(13) 0.0561(11) -0.0363(10) 0.0008(9) -0.0278(10) F9 0.0390(9) 0.0570(11) 0.0622(12) 0.0111(9) -0.0067(8) -0.0124(8) F10 0.0332(9) 0.1001(17) 0.1014(17) -0.0777(15) -0.0063(10) -0.0028(10) F11 0.0253(8) 0.0523(10) 0.1011(16) -0.0413(11) -0.0201(9) 0.0059(7) F12 0.0357(8) 0.0503(10) 0.0463(9) -0.0154(8) 0.0012(7) -0.0145(7) N1 0.0179(8) 0.0188(8) 0.0173(8) -0.0041(6) -0.0006(6) -0.0026(6) N2 0.0388(11) 0.0230(9) 0.0320(10) -0.0100(8) 0.0131(9) -0.0101(8) N3 0.0205(8) 0.0213(8) 0.0195(8) -0.0034(7) 0.0005(6) -0.0079(7) N4 0.0204(8) 0.0193(8) 0.0202(8) -0.0044(7) 0.0010(7) -0.0052(7) N5 0.0183(8) 0.0219(8) 0.0209(8) -0.0043(7) -0.0001(6) -0.0071(7) N6 0.0194(8) 0.0171(8) 0.0196(8) -0.0048(6) 0.0026(6) -0.0045(6) N7 0.0186(8) 0.0224(8) 0.0190(8) -0.0053(7) 0.0000(6) -0.0051(7) N8 0.082(2) 0.0445(14) 0.0414(14) -0.0166(12) -0.0051(14) -0.0203(14) O1 0.0617(15) 0.0567(15) 0.0676(16) -0.0163(12) 0.0146(12) -0.0129(12) P1 0.0266(3) 0.0330(3) 0.0242(3) -0.0048(2) -0.0011(2) -0.0100(2) P2 0.0296(3) 0.0260(3) 0.0427(4) -0.0115(3) -0.0126(3) -0.0001(2) Ru1 0.01727(9) 0.01802(9) 0.01710(9) -0.00352(6) -0.00038(6) -0.00514(6) _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 C1 N1 1.370(3) . ? C1 C2 1.395(3) . ? C1 C13 1.473(3) . ? C2 C3 1.373(3) . ? C2 H2 0.9500 . ? C3 C9 1.386(3) . ? C3 H3 0.9500 . ? C4 C5 1.378(4) . ? C4 C11 1.402(3) . ? C4 H4 0.9500 . ? C5 C6 1.386(4) . ? C5 H5 0.9500 . ? C6 C7 1.392(4) . ? C6 H6 0.9500 . ? C7 C12 1.386(3) . ? C7 H7 0.9500 . ? C8 C10 1.496(3) . ? C8 C12 1.501(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 N2 1.367(3) . ? C9 C10 1.415(3) . ? C10 N1 1.347(3) . ? C11 N2 1.387(3) . ? C11 C12 1.392(3) . ? C13 N3 1.358(3) . ? C13 C14 1.415(3) . ? C14 C15 1.389(3) . ? C14 C18 1.510(3) . ? C15 C16 1.377(4) . ? C15 H15 0.9500 . ? C16 C17 1.379(3) . ? C16 H16 0.9500 . ? C17 N3 1.349(3) . ? C17 H17 0.9500 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 N4 1.360(3) . ? C19 C20 1.390(3) . ? C19 C24 1.474(3) . ? C20 C21 1.381(3) . ? C20 H20 0.9500 . ? C21 C22 1.384(4) . ? C21 H21 0.9500 . ? C22 C23 1.383(3) . ? C22 H22 0.9500 . ? C23 N4 1.342(3) . ? C23 H23 0.9500 . ? C24 N5 1.357(3) . ? C24 C25 1.388(3) . ? C25 C26 1.385(3) . ? C25 H25 0.9500 . ? C26 C27 1.377(4) . ? C26 H26 0.9500 . ? C27 C28 1.383(3) . ? C27 H27 0.9500 . ? C28 N5 1.347(3) . ? C28 H28 0.9500 . ? C29 N6 1.356(3) . ? C29 C30 1.389(3) . ? C29 C34 1.473(3) . ? C30 C31 1.384(3) . ? C30 H30 0.9500 . ? C31 C32 1.380(4) . ? C31 H31 0.9500 . ? C32 C33 1.384(3) . ? C32 H32 0.9500 . ? C33 N6 1.346(3) . ? C33 H33 0.9500 . ? C34 N7 1.363(3) . ? C34 C35 1.387(3) . ? C35 C36 1.387(4) . ? C35 H35 0.9500 . ? C36 C37 1.379(4) . ? C36 H36 0.9500 . ? C37 C38 1.386(3) . ? C37 H37 0.9500 . ? C38 N7 1.344(3) . ? C38 H38 0.9500 . ? C39 C40 1.449(4) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 N8 1.143(4) . ? C41 C42 1.438(6) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 O1 1.428(5) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.485(5) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 O1 1.451(4) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? F1 P1 1.5738(19) . ? F2 P1 1.5786(19) . ? F3 P1 1.579(2) . ? F4 P1 1.5815(19) . ? F5 P1 1.5912(16) . ? F6 P1 1.6148(16) . ? F7 P2 1.587(2) . ? F8 P2 1.5698(18) . ? F9 P2 1.5965(19) . ? F10 P2 1.6063(19) . ? F11 P2 1.5937(18) . ? F12 P2 1.6007(17) . ? N1 Ru1 2.1321(17) . ? N2 H2A 0.8800 . ? N3 Ru1 2.0609(17) . ? N4 Ru1 2.0633(17) . ? N5 Ru1 2.0540(17) . ? N6 Ru1 2.0692(17) . ? N7 Ru1 2.0649(17) . ? 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 N1 C1 C2 121.00(19) . . ? N1 C1 C13 116.10(18) . . ? C2 C1 C13 122.80(19) . . ? C3 C2 C1 120.3(2) . . ? C3 C2 H2 119.9 . . ? C1 C2 H2 119.9 . . ? C2 C3 C9 119.1(2) . . ? C2 C3 H3 120.4 . . ? C9 C3 H3 120.4 . . ? C5 C4 C11 119.7(2) . . ? C5 C4 H4 120.1 . . ? C11 C4 H4 120.1 . . ? C4 C5 C6 120.7(2) . . ? C4 C5 H5 119.6 . . ? C6 C5 H5 119.6 . . ? C5 C6 C7 119.2(2) . . ? C5 C6 H6 120.4 . . ? C7 C6 H6 120.4 . . ? C12 C7 C6 121.1(2) . . ? C12 C7 H7 119.4 . . ? C6 C7 H7 119.4 . . ? C10 C8 C12 114.73(18) . . ? C10 C8 H8A 108.6 . . ? C12 C8 H8A 108.6 . . ? C10 C8 H8B 108.6 . . ? C12 C8 H8B 108.6 . . ? H8A C8 H8B 107.6 . . ? N2 C9 C3 120.3(2) . . ? N2 C9 C10 121.0(2) . . ? C3 C9 C10 118.6(2) . . ? N1 C10 C9 122.13(19) . . ? N1 C10 C8 118.51(18) . . ? C9 C10 C8 119.36(19) . . ? N2 C11 C12 119.8(2) . . ? N2 C11 C4 120.0(2) . . ? C12 C11 C4 120.3(2) . . ? C7 C12 C11 119.0(2) . . ? C7 C12 C8 120.0(2) . . ? C11 C12 C8 121.0(2) . . ? N3 C13 C14 120.58(19) . . ? N3 C13 C1 113.49(18) . . ? C14 C13 C1 125.93(19) . . ? C15 C14 C13 117.5(2) . . ? C15 C14 C18 117.4(2) . . ? C13 C14 C18 125.1(2) . . ? C16 C15 C14 121.3(2) . . ? C16 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? C15 C16 C17 118.1(2) . . ? C15 C16 H16 120.9 . . ? C17 C16 H16 120.9 . . ? N3 C17 C16 122.4(2) . . ? N3 C17 H17 118.8 . . ? C16 C17 H17 118.8 . . ? C14 C18 H18A 109.5 . . ? C14 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C14 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N4 C19 C20 121.4(2) . . ? N4 C19 C24 114.93(18) . . ? C20 C19 C24 123.7(2) . . ? C21 C20 C19 119.3(2) . . ? C21 C20 H20 120.4 . . ? C19 C20 H20 120.4 . . ? C20 C21 C22 119.5(2) . . ? C20 C21 H21 120.3 . . ? C22 C21 H21 120.3 . . ? C23 C22 C21 118.5(2) . . ? C23 C22 H22 120.7 . . ? C21 C22 H22 120.7 . . ? N4 C23 C22 122.8(2) . . ? N4 C23 H23 118.6 . . ? C22 C23 H23 118.6 . . ? N5 C24 C25 121.7(2) . . ? N5 C24 C19 114.66(18) . . ? C25 C24 C19 123.5(2) . . ? C26 C25 C24 119.1(2) . . ? C26 C25 H25 120.4 . . ? C24 C25 H25 120.4 . . ? C27 C26 C25 119.2(2) . . ? C27 C26 H26 120.4 . . ? C25 C26 H26 120.4 . . ? C26 C27 C28 119.1(2) . . ? C26 C27 H27 120.4 . . ? C28 C27 H27 120.4 . . ? N5 C28 C27 122.4(2) . . ? N5 C28 H28 118.8 . . ? C27 C28 H28 118.8 . . ? N6 C29 C30 121.6(2) . . ? N6 C29 C34 115.22(18) . . ? C30 C29 C34 123.2(2) . . ? C31 C30 C29 119.2(2) . . ? C31 C30 H30 120.4 . . ? C29 C30 H30 120.4 . . ? C32 C31 C30 119.3(2) . . ? C32 C31 H31 120.4 . . ? C30 C31 H31 120.4 . . ? C31 C32 C33 118.8(2) . . ? C31 C32 H32 120.6 . . ? C33 C32 H32 120.6 . . ? N6 C33 C32 122.6(2) . . ? N6 C33 H33 118.7 . . ? C32 C33 H33 118.7 . . ? N7 C34 C35 121.5(2) . . ? N7 C34 C29 114.62(18) . . ? C35 C34 C29 123.8(2) . . ? C36 C35 C34 119.5(2) . . ? C36 C35 H35 120.2 . . ? C34 C35 H35 120.2 . . ? C37 C36 C35 118.9(2) . . ? C37 C36 H36 120.5 . . ? C35 C36 H36 120.5 . . ? C36 C37 C38 119.1(2) . . ? C36 C37 H37 120.5 . . ? C38 C37 H37 120.5 . . ? N7 C38 C37 122.7(2) . . ? N7 C38 H38 118.6 . . ? C37 C38 H38 118.6 . . ? C40 C39 H39A 109.5 . . ? C40 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C40 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N8 C40 C39 178.3(3) . . ? C42 C41 H41A 109.5 . . ? C42 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C42 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O1 C42 C41 107.6(4) . . ? O1 C42 H42A 110.2 . . ? C41 C42 H42A 110.2 . . ? O1 C42 H42B 110.2 . . ? C41 C42 H42B 110.2 . . ? H42A C42 H42B 108.5 . . ? C44 C43 H43A 109.5 . . ? C44 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C44 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? O1 C44 C43 108.1(3) . . ? O1 C44 H44A 110.1 . . ? C43 C44 H44A 110.1 . . ? O1 C44 H44B 110.1 . . ? C43 C44 H44B 110.1 . . ? H44A C44 H44B 108.4 . . ? C10 N1 C1 118.36(17) . . ? C10 N1 Ru1 127.99(14) . . ? C1 N1 Ru1 113.51(13) . . ? C9 N2 C11 123.04(19) . . ? C9 N2 H2A 118.5 . . ? C11 N2 H2A 118.5 . . ? C17 N3 C13 119.57(18) . . ? C17 N3 Ru1 122.63(15) . . ? C13 N3 Ru1 117.64(14) . . ? C23 N4 C19 118.54(18) . . ? C23 N4 Ru1 125.94(15) . . ? C19 N4 Ru1 115.51(14) . . ? C28 N5 C24 118.36(18) . . ? C28 N5 Ru1 125.47(15) . . ? C24 N5 Ru1 116.07(14) . . ? C33 N6 C29 118.43(18) . . ? C33 N6 Ru1 125.65(15) . . ? C29 N6 Ru1 115.57(14) . . ? C38 N7 C34 118.20(19) . . ? C38 N7 Ru1 125.94(15) . . ? C34 N7 Ru1 115.78(14) . . ? C42 O1 C44 112.0(3) . . ? F1 P1 F3 178.62(14) . . ? F1 P1 F2 90.12(14) . . ? F3 P1 F2 91.07(15) . . ? F1 P1 F4 89.70(14) . . ? F3 P1 F4 89.10(15) . . ? F2 P1 F4 178.88(12) . . ? F1 P1 F5 90.52(11) . . ? F3 P1 F5 90.16(11) . . ? F2 P1 F5 91.07(10) . . ? F4 P1 F5 90.04(11) . . ? F1 P1 F6 89.69(11) . . ? F3 P1 F6 89.63(10) . . ? F2 P1 F6 88.90(10) . . ? F4 P1 F6 89.99(10) . . ? F5 P1 F6 179.79(12) . . ? F8 P2 F7 91.17(14) . . ? F8 P2 F11 90.22(11) . . ? F7 P2 F11 90.78(13) . . ? F8 P2 F9 90.59(12) . . ? F7 P2 F9 178.08(13) . . ? F11 P2 F9 89.98(11) . . ? F8 P2 F12 91.03(10) . . ? F7 P2 F12 89.73(13) . . ? F11 P2 F12 178.65(11) . . ? F9 P2 F12 89.48(10) . . ? F8 P2 F10 179.39(12) . . ? F7 P2 F10 89.11(15) . . ? F11 P2 F10 90.31(10) . . ? F9 P2 F10 89.12(14) . . ? F12 P2 F10 88.44(10) . . ? N5 Ru1 N3 89.37(7) . . ? N5 Ru1 N4 78.80(7) . . ? N3 Ru1 N4 94.95(7) . . ? N5 Ru1 N7 173.79(7) . . ? N3 Ru1 N7 96.50(7) . . ? N4 Ru1 N7 98.60(7) . . ? N5 Ru1 N6 95.33(7) . . ? N3 Ru1 N6 173.80(7) . . ? N4 Ru1 N6 82.05(7) . . ? N7 Ru1 N6 78.68(7) . . ? N5 Ru1 N1 95.21(7) . . ? N3 Ru1 N1 77.80(7) . . ? N4 Ru1 N1 170.74(7) . . ? N7 Ru1 N1 88.04(7) . . ? N6 Ru1 N1 105.71(7) . . ? 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 N1 C1 C2 C3 -6.0(3) . . . . ? C13 C1 C2 C3 177.8(2) . . . . ? C1 C2 C3 C9 -0.5(3) . . . . ? C11 C4 C5 C6 0.1(4) . . . . ? C4 C5 C6 C7 -0.4(4) . . . . ? C5 C6 C7 C12 0.4(4) . . . . ? C2 C3 C9 N2 -176.4(2) . . . . ? C2 C3 C9 C10 4.8(3) . . . . ? N2 C9 C10 N1 178.3(2) . . . . ? C3 C9 C10 N1 -2.9(3) . . . . ? N2 C9 C10 C8 -1.4(3) . . . . ? C3 C9 C10 C8 177.4(2) . . . . ? C12 C8 C10 N1 -170.78(19) . . . . ? C12 C8 C10 C9 8.9(3) . . . . ? C5 C4 C11 N2 180.0(2) . . . . ? C5 C4 C11 C12 0.2(4) . . . . ? C6 C7 C12 C11 0.0(4) . . . . ? C6 C7 C12 C8 178.3(2) . . . . ? N2 C11 C12 C7 180.0(2) . . . . ? C4 C11 C12 C7 -0.3(3) . . . . ? N2 C11 C12 C8 1.7(3) . . . . ? C4 C11 C12 C8 -178.6(2) . . . . ? C10 C8 C12 C7 172.6(2) . . . . ? C10 C8 C12 C11 -9.1(3) . . . . ? N1 C1 C13 N3 -13.6(3) . . . . ? C2 C1 C13 N3 162.77(19) . . . . ? N1 C1 C13 C14 165.94(19) . . . . ? C2 C1 C13 C14 -17.7(3) . . . . ? N3 C13 C14 C15 -7.8(3) . . . . ? C1 C13 C14 C15 172.7(2) . . . . ? N3 C13 C14 C18 170.2(2) . . . . ? C1 C13 C14 C18 -9.3(3) . . . . ? C13 C14 C15 C16 1.7(3) . . . . ? C18 C14 C15 C16 -176.5(2) . . . . ? C14 C15 C16 C17 3.9(3) . . . . ? C15 C16 C17 N3 -3.7(4) . . . . ? N4 C19 C20 C21 0.1(3) . . . . ? C24 C19 C20 C21 -179.4(2) . . . . ? C19 C20 C21 C22 1.0(4) . . . . ? C20 C21 C22 C23 -0.7(4) . . . . ? C21 C22 C23 N4 -0.7(4) . . . . ? N4 C19 C24 N5 1.7(3) . . . . ? C20 C19 C24 N5 -178.8(2) . . . . ? N4 C19 C24 C25 -176.0(2) . . . . ? C20 C19 C24 C25 3.5(3) . . . . ? N5 C24 C25 C26 -0.3(4) . . . . ? C19 C24 C25 C26 177.3(2) . . . . ? C24 C25 C26 C27 0.6(4) . . . . ? C25 C26 C27 C28 -0.3(4) . . . . ? C26 C27 C28 N5 -0.5(4) . . . . ? N6 C29 C30 C31 3.0(3) . . . . ? C34 C29 C30 C31 -177.9(2) . . . . ? C29 C30 C31 C32 0.4(4) . . . . ? C30 C31 C32 C33 -2.9(4) . . . . ? C31 C32 C33 N6 2.4(3) . . . . ? N6 C29 C34 N7 -4.3(3) . . . . ? C30 C29 C34 N7 176.5(2) . . . . ? N6 C29 C34 C35 175.4(2) . . . . ? C30 C29 C34 C35 -3.8(3) . . . . ? N7 C34 C35 C36 -0.3(4) . . . . ? C29 C34 C35 C36 -180.0(2) . . . . ? C34 C35 C36 C37 0.3(4) . . . . ? C35 C36 C37 C38 0.0(4) . . . . ? C36 C37 C38 N7 -0.3(4) . . . . ? C9 C10 N1 C1 -3.4(3) . . . . ? C8 C10 N1 C1 176.24(19) . . . . ? C9 C10 N1 Ru1 171.79(15) . . . . ? C8 C10 N1 Ru1 -8.6(3) . . . . ? C2 C1 N1 C10 7.9(3) . . . . ? C13 C1 N1 C10 -175.69(18) . . . . ? C2 C1 N1 Ru1 -167.99(16) . . . . ? C13 C1 N1 Ru1 8.4(2) . . . . ? C3 C9 N2 C11 174.2(2) . . . . ? C10 C9 N2 C11 -7.1(4) . . . . ? C12 C11 N2 C9 6.9(4) . . . . ? C4 C11 N2 C9 -172.8(2) . . . . ? C16 C17 N3 C13 -2.4(3) . . . . ? C16 C17 N3 Ru1 172.87(17) . . . . ? C14 C13 N3 C17 8.2(3) . . . . ? C1 C13 N3 C17 -172.22(18) . . . . ? C14 C13 N3 Ru1 -167.23(15) . . . . ? C1 C13 N3 Ru1 12.3(2) . . . . ? C22 C23 N4 C19 1.8(3) . . . . ? C22 C23 N4 Ru1 -179.37(18) . . . . ? C20 C19 N4 C23 -1.5(3) . . . . ? C24 C19 N4 C23 178.01(19) . . . . ? C20 C19 N4 Ru1 179.58(16) . . . . ? C24 C19 N4 Ru1 -1.0(2) . . . . ? C27 C28 N5 C24 0.9(3) . . . . ? C27 C28 N5 Ru1 -175.32(18) . . . . ? C25 C24 N5 C28 -0.5(3) . . . . ? C19 C24 N5 C28 -178.28(19) . . . . ? C25 C24 N5 Ru1 176.07(17) . . . . ? C19 C24 N5 Ru1 -1.7(2) . . . . ? C32 C33 N6 C29 0.8(3) . . . . ? C32 C33 N6 Ru1 173.74(16) . . . . ? C30 C29 N6 C33 -3.5(3) . . . . ? C34 C29 N6 C33 177.23(18) . . . . ? C30 C29 N6 Ru1 -177.14(16) . . . . ? C34 C29 N6 Ru1 3.6(2) . . . . ? C37 C38 N7 C34 0.3(3) . . . . ? C37 C38 N7 Ru1 176.80(19) . . . . ? C35 C34 N7 C38 0.1(3) . . . . ? C29 C34 N7 C38 179.74(19) . . . . ? C35 C34 N7 Ru1 -176.82(17) . . . . ? C29 C34 N7 Ru1 2.9(2) . . . . ? C41 C42 O1 C44 179.5(3) . . . . ? C43 C44 O1 C42 178.8(3) . . . . ? C28 N5 Ru1 N3 -87.60(18) . . . . ? C24 N5 Ru1 N3 96.10(15) . . . . ? C28 N5 Ru1 N4 177.23(19) . . . . ? C24 N5 Ru1 N4 0.93(15) . . . . ? C28 N5 Ru1 N7 111.5(6) . . . . ? C24 N5 Ru1 N7 -64.8(7) . . . . ? C28 N5 Ru1 N6 96.44(18) . . . . ? C24 N5 Ru1 N6 -79.86(15) . . . . ? C28 N5 Ru1 N1 -9.91(19) . . . . ? C24 N5 Ru1 N1 173.79(15) . . . . ? C17 N3 Ru1 N5 -86.06(17) . . . . ? C13 N3 Ru1 N5 89.25(15) . . . . ? C17 N3 Ru1 N4 -7.36(18) . . . . ? C13 N3 Ru1 N4 167.95(15) . . . . ? C17 N3 Ru1 N7 91.90(17) . . . . ? C13 N3 Ru1 N7 -92.79(15) . . . . ? C17 N3 Ru1 N6 53.4(7) . . . . ? C13 N3 Ru1 N6 -131.3(6) . . . . ? C17 N3 Ru1 N1 178.47(18) . . . . ? C13 N3 Ru1 N1 -6.22(14) . . . . ? C23 N4 Ru1 N5 -178.82(19) . . . . ? C19 N4 Ru1 N5 0.06(14) . . . . ? C23 N4 Ru1 N3 92.81(19) . . . . ? C19 N4 Ru1 N3 -88.31(15) . . . . ? C23 N4 Ru1 N7 -4.54(19) . . . . ? C19 N4 Ru1 N7 174.33(15) . . . . ? C23 N4 Ru1 N6 -81.74(18) . . . . ? C19 N4 Ru1 N6 97.14(15) . . . . ? C23 N4 Ru1 N1 130.9(4) . . . . ? C19 N4 Ru1 N1 -50.2(5) . . . . ? C38 N7 Ru1 N5 167.4(6) . . . . ? C34 N7 Ru1 N5 -16.0(7) . . . . ? C38 N7 Ru1 N3 6.55(19) . . . . ? C34 N7 Ru1 N3 -176.83(15) . . . . ? C38 N7 Ru1 N4 102.58(18) . . . . ? C34 N7 Ru1 N4 -80.81(15) . . . . ? C38 N7 Ru1 N6 -177.38(19) . . . . ? C34 N7 Ru1 N6 -0.77(14) . . . . ? C38 N7 Ru1 N1 -70.94(19) . . . . ? C34 N7 Ru1 N1 105.68(15) . . . . ? C33 N6 Ru1 N5 3.64(17) . . . . ? C29 N6 Ru1 N5 176.72(14) . . . . ? C33 N6 Ru1 N3 -135.6(6) . . . . ? C29 N6 Ru1 N3 37.5(7) . . . . ? C33 N6 Ru1 N4 -74.24(17) . . . . ? C29 N6 Ru1 N4 98.84(15) . . . . ? C33 N6 Ru1 N7 -174.72(18) . . . . ? C29 N6 Ru1 N7 -1.64(14) . . . . ? C33 N6 Ru1 N1 100.59(17) . . . . ? C29 N6 Ru1 N1 -86.33(15) . . . . ? C10 N1 Ru1 N5 94.84(17) . . . . ? C1 N1 Ru1 N5 -89.76(14) . . . . ? C10 N1 Ru1 N3 -176.94(18) . . . . ? C1 N1 Ru1 N3 -1.54(13) . . . . ? C10 N1 Ru1 N4 144.1(4) . . . . ? C1 N1 Ru1 N4 -40.5(5) . . . . ? C10 N1 Ru1 N7 -79.86(18) . . . . ? C1 N1 Ru1 N7 95.54(14) . . . . ? C10 N1 Ru1 N6 -2.20(18) . . . . ? C1 N1 Ru1 N6 173.20(13) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 1.420 _refine_diff_density_min -0.609 _refine_diff_density_rms 0.076