# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Sala, Xavier' _publ_contact_author_email allobet@iciq.es loop_ _publ_author_name J.Mola C.Dinoi X.Sala M.Rodriguez I.Romero T.Parella ; X.Fontrodona ; A.Llobet data_cd10112g _database_code_depnum_ccdc_archive 'CCDC 787569' #TrackingRef '- cd10112g.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C41 H45 N10 O2 Ru2, 3(F6 P), H2 O' _chemical_formula_sum 'C41 H47 F18 N10 O3 P3 Ru2' _chemical_formula_weight 1364.94 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' 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' 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 P21/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 11.903(4) _cell_length_b 37.646(12) _cell_length_c 12.111(4) _cell_angle_alpha 90.00 _cell_angle_beta 99.927(6) _cell_angle_gamma 90.00 _cell_volume 5346(3) _cell_formula_units_Z 4 _cell_measurement_temperature 300(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.696 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2728 _exptl_absorpt_coefficient_mu 0.766 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.902471 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details ; SADABS Version 2.1 2001 Bruker-Nonius Blessing, Acta Cryst. (1995) A51 33-38 ; _diffrn_ambient_temperature 300(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 _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 63435 _diffrn_reflns_av_R_equivalents 0.0851 _diffrn_reflns_av_sigmaI/netI 0.1002 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -49 _diffrn_reflns_limit_k_max 49 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 28.25 _reflns_number_total 13030 _reflns_number_gt 5900 _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 ? _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. The ellipsoids for one of the pyridine rings are extremely prolate. Trying to add disorder to this ring didn't result in a better model, one of the disordered rings lying in a non realistic position. DELU instruction in Shelxtl is used to restrain Uij components in the bonding direction for the atoms in this pyridine ring, n9 c35 c36 C37 C38 C39 Unusually high U(eq) as compared with bonded neighbors are reported in the check cif for several atoms. All atoms types have been checked carefully to be the correct ones. the contribution of a disordred solvent water molecule was eliminated using the SQUEEZE tool of PLATON. Those solvent molecules are, however, included in the reported chemical formula and derived values (e.g. formula weight, F_000, etc). ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.000 0.000 0.000 33.0 8.1 2 0.000 0.000 0.500 16.6 1.1 3 -0.034 0.145 0.092 20.9 5.0 4 0.106 0.282 0.187 76.0 9.8 5 -0.107 0.718 0.813 75.8 9.6 6 0.034 0.855 0.907 21.1 5.6 7 0.393 0.782 0.313 75.9 10.7 8 0.500 0.500 0.500 33.0 7.1 9 0.466 0.355 0.593 21.0 5.8 10 0.606 0.218 0.687 75.8 10.3 11 0.500 0.500 0.000 16.6 1.4 12 0.533 0.645 0.407 20.9 5.5 _platon_squeeze_details ; ; _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^)+(0.1899P)^2^+15.8311P] 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 13030 _refine_ls_number_parameters 689 _refine_ls_number_restraints 40 _refine_ls_R_factor_all 0.2088 _refine_ls_R_factor_gt 0.1197 _refine_ls_wR_factor_ref 0.3827 _refine_ls_wR_factor_gt 0.3414 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.059 _refine_ls_shift/su_mean 0.002 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 0.32249(8) 0.11475(2) 1.04547(8) 0.0622(3) Uani 1 1 d D . . N6 N 0.2890(9) 0.1653(3) 0.9769(9) 0.098(4) Uani 1 1 d D . . C14 C 0.1939(14) 0.1852(4) 0.9992(17) 0.156(9) Uani 1 1 d D . . H14A H 0.1307 0.1739 1.0188 0.187 Uiso 1 1 calc R . . C15 C 0.1981(15) 0.2209(4) 0.991(2) 0.200(13) Uani 1 1 d D . . H15A H 0.1323 0.2329 1.0012 0.240 Uiso 1 1 calc R . . C16 C 0.2817(19) 0.2409(5) 0.971(2) 0.196(12) Uani 1 1 d D . . H16A H 0.2815 0.2655 0.9761 0.235 Uiso 1 1 calc R . . C17 C 0.3828(17) 0.2188(4) 0.9372(16) 0.156(8) Uani 1 1 d D . . H17A H 0.4425 0.2285 0.9067 0.188 Uiso 1 1 calc R . . C18 C 0.3717(9) 0.1850(3) 0.9577(11) 0.085(4) Uani 1 1 d D . . C19 C 0.4622(12) 0.1607(4) 0.9290(12) 0.110(5) Uani 1 1 d D . . H19A H 0.5323 0.1741 0.9321 0.132 Uiso 1 1 calc R . . H19B H 0.4392 0.1524 0.8527 0.132 Uiso 1 1 calc R . . Ru2 Ru 0.16404(8) 0.11348(2) 0.67702(8) 0.0652(3) Uani 1 1 d D . . N9 N 0.0938(10) 0.1552(3) 0.7560(11) 0.178(6) Uani 1 1 d DU . . C39 C 0.1249(19) 0.1910(4) 0.7384(19) 0.309(14) Uani 1 1 d DU . . H39 H 0.1966 0.1965 0.7227 0.370 Uiso 1 1 calc R . . C38 C 0.047(2) 0.2166(5) 0.745(2) 0.374(13) Uani 1 1 d DU . . H38A H 0.0694 0.2395 0.7295 0.449 Uiso 1 1 calc R . . C37 C -0.054(2) 0.2138(5) 0.771(2) 0.312(17) Uani 1 1 d DU . . H37A H -0.1044 0.2328 0.7697 0.375 Uiso 1 1 calc R . . C36 C -0.0830(17) 0.1748(5) 0.8036(18) 0.253(14) Uani 1 1 d DU . . H36A H -0.1451 0.1686 0.8368 0.304 Uiso 1 1 calc R . . C35 C -0.0075(10) 0.1523(3) 0.7779(12) 0.113(5) Uani 1 1 d DU . . C34 C -0.0254(16) 0.1139(4) 0.8024(18) 0.207(11) Uani 1 1 d DU . . H34A H 0.0218 0.1072 0.8727 0.248 Uiso 1 1 calc R . . H34B H -0.1046 0.1096 0.8078 0.248 Uiso 1 1 calc R . . N1 N 0.3694(7) 0.0662(2) 1.1243(7) 0.064(2) Uani 1 1 d . . . O1 O 0.1590(8) 0.1071(4) 1.0853(12) 0.126(4) Uani 1 1 d . . . H1A H 0.1235 0.0929 1.0412 0.188 Uiso 1 1 calc R . . C1 C 0.3563(9) 0.0379(3) 1.0543(8) 0.061(3) Uani 1 1 d . . . N2 N 0.2841(7) 0.0793(2) 0.9085(7) 0.060(2) Uani 1 1 d . . . O2 O 0.2859(7) 0.1433(3) 0.6619(9) 0.104(3) Uani 1 1 d . . . H2B H 0.3445 0.1316 0.6667 0.156 Uiso 1 1 calc R . . C2 C 0.3808(10) 0.0029(3) 1.0951(10) 0.074(3) Uani 1 1 d . . . H2A H 0.3715 -0.0167 1.0474 0.089 Uiso 1 1 calc R . . N3 N 0.2568(7) 0.0808(2) 0.7955(8) 0.063(2) Uani 1 1 d . . . C3 C 0.4186(11) -0.0009(4) 1.2074(12) 0.086(4) Uani 1 1 d . . . H3A H 0.4329 -0.0235 1.2371 0.104 Uiso 1 1 calc R . . C4 C 0.4361(11) 0.0281(4) 1.2780(11) 0.081(3) Uani 1 1 d . . . H4A H 0.4669 0.0256 1.3536 0.097 Uiso 1 1 calc R . . N4 N 0.1978(8) 0.0702(3) 0.5797(8) 0.074(3) Uani 1 1 d . . . C5 C 0.4064(10) 0.0601(3) 1.2320(9) 0.072(3) Uani 1 1 d . . . H5A H 0.4124 0.0795 1.2802 0.086 Uiso 1 1 calc R . . N5 N 0.3791(9) 0.1442(2) 1.1848(8) 0.074(3) Uani 1 1 d . . . C6 C 0.3164(8) 0.0448(3) 0.9354(9) 0.057(2) Uani 1 1 d . . . N7 N 0.4862(7) 0.1280(2) 1.0081(7) 0.059(2) Uani 1 1 d . . . C7 C 0.3116(8) 0.0254(3) 0.8423(9) 0.062(3) Uani 1 1 d . . . H7A H 0.3295 0.0015 0.8376 0.074 Uiso 1 1 calc R . . C8 C 0.3154(8) 0.1573(3) 1.2596(9) 0.060(3) Uani 1 1 d . . . H8A H 0.2388 0.1510 1.2524 0.073 Uiso 1 1 calc R . . N8 N 0.0580(8) 0.1367(2) 0.5465(8) 0.071(2) Uani 1 1 d . . . C9 C 0.3629(18) 0.1795(5) 1.3451(14) 0.122(6) Uani 1 1 d . . . H9A H 0.3189 0.1876 1.3963 0.147 Uiso 1 1 calc R . . N10 N 0.0063(8) 0.0936(2) 0.7101(8) 0.070(2) Uani 1 1 d . . . C10 C 0.4796(17) 0.1904(4) 1.3558(12) 0.106(5) Uani 1 1 d . . . H10A H 0.5104 0.2060 1.4126 0.127 Uiso 1 1 calc R . . C11 C 0.5458(15) 0.1778(3) 1.2830(12) 0.099(4) Uani 1 1 d . . . H11A H 0.6220 0.1841 1.2877 0.119 Uiso 1 1 calc R . . C12 C 0.4879(11) 0.1535(3) 1.1968(9) 0.070(3) Uani 1 1 d . . . C13 C 0.5583(9) 0.1379(3) 1.1163(10) 0.073(3) Uani 1 1 d . . . H13A H 0.6152 0.1550 1.1027 0.088 Uiso 1 1 calc R . . H13B H 0.5979 0.1170 1.1498 0.088 Uiso 1 1 calc R . . C20 C 0.5420(10) 0.0993(4) 0.9537(11) 0.078(3) Uani 1 1 d . . . H20A H 0.4907 0.0914 0.8871 0.093 Uiso 1 1 calc R . . H20B H 0.5560 0.0793 1.0045 0.093 Uiso 1 1 calc R . . C21 C 0.6552(17) 0.1108(5) 0.9205(17) 0.138(8) Uani 1 1 d . . . H21A H 0.6917 0.0906 0.8937 0.206 Uiso 1 1 calc R . . H21B H 0.7039 0.1207 0.9846 0.206 Uiso 1 1 calc R . . H21C H 0.6408 0.1285 0.8624 0.206 Uiso 1 1 calc R . . C22 C 0.2742(9) 0.0485(3) 0.7544(10) 0.069(3) Uani 1 1 d . . . C23 C 0.2452(9) 0.0418(3) 0.6367(9) 0.065(3) Uani 1 1 d . . . C24 C 0.2687(10) 0.0115(4) 0.5851(12) 0.082(3) Uani 1 1 d . . . H24A H 0.3026 -0.0076 0.6272 0.098 Uiso 1 1 calc R . . C25 C 0.2428(12) 0.0090(5) 0.4728(12) 0.101(5) Uani 1 1 d . . . H25A H 0.2596 -0.0117 0.4367 0.121 Uiso 1 1 calc R . . C26 C 0.1905(13) 0.0375(5) 0.4106(11) 0.101(5) Uani 1 1 d . . . H26A H 0.1717 0.0363 0.3329 0.121 Uiso 1 1 calc R . . C27 C 0.1678(9) 0.0674(4) 0.4669(10) 0.080(4) Uani 1 1 d . . . H27A H 0.1308 0.0864 0.4267 0.096 Uiso 1 1 calc R . . C33 C 0.0862(13) 0.1624(4) 0.4791(11) 0.093(4) Uani 1 1 d . . . H33A H 0.1619 0.1696 0.4871 0.111 Uiso 1 1 calc R . . C32 C 0.0074(19) 0.1782(5) 0.3997(18) 0.133(7) Uani 1 1 d . . . H32A H 0.0286 0.1970 0.3579 0.160 Uiso 1 1 calc R . . C31 C -0.099(2) 0.1668(6) 0.3817(17) 0.157(9) Uani 1 1 d . . . H31A H -0.1492 0.1753 0.3195 0.188 Uiso 1 1 calc R . . C30 C -0.1389(12) 0.1430(5) 0.4519(14) 0.112(5) Uani 1 1 d . . . H30A H -0.2158 0.1376 0.4470 0.134 Uiso 1 1 calc R . . C29 C -0.0533(11) 0.1277(4) 0.5315(11) 0.083(4) Uani 1 1 d . . . C28 C -0.0794(10) 0.0972(4) 0.6044(12) 0.087(4) Uani 1 1 d . . . H28A H -0.1544 0.1007 0.6237 0.104 Uiso 1 1 calc R . . H28B H -0.0814 0.0752 0.5620 0.104 Uiso 1 1 calc R . . C40 C 0.0023(10) 0.0573(4) 0.7589(12) 0.090(4) Uani 1 1 d . . . H40A H 0.0632 0.0553 0.8231 0.108 Uiso 1 1 calc R . . H40B H 0.0169 0.0400 0.7037 0.108 Uiso 1 1 calc R . . C41 C -0.1101(14) 0.0481(7) 0.7957(17) 0.172(10) Uani 1 1 d . . . H41A H -0.1073 0.0241 0.8225 0.257 Uiso 1 1 calc R . . H41B H -0.1712 0.0505 0.7332 0.257 Uiso 1 1 calc R . . H41C H -0.1226 0.0639 0.8545 0.257 Uiso 1 1 calc R . . P1Z P 0.5500(3) 0.09165(11) 0.5634(3) 0.0864(10) Uani 1 1 d . . . F1Z F 0.5147(14) 0.0507(3) 0.5415(11) 0.188(5) Uani 1 1 d . . . F2Z F 0.6573(8) 0.0785(4) 0.6415(10) 0.194(6) Uani 1 1 d . . . F3Z F 0.5935(18) 0.1292(3) 0.5872(13) 0.239(8) Uani 1 1 d . . . F4Z F 0.4344(9) 0.1015(4) 0.4853(9) 0.183(6) Uani 1 1 d . . . F5Z F 0.6083(11) 0.0918(5) 0.4598(9) 0.197(6) Uani 1 1 d . . . F6Z F 0.4881(7) 0.0913(3) 0.6681(7) 0.126(3) Uani 1 1 d . . . P1Y P 0.7899(5) 0.23151(12) 0.0720(5) 0.1231(18) Uani 1 1 d . . . F1Y F 0.684(3) 0.2229(7) 0.110(3) 0.41(2) Uani 1 1 d . . . F2Y F 0.852(3) 0.2335(8) 0.1854(16) 0.45(2) Uani 1 1 d . . . F3Y F 0.773(3) 0.2689(4) 0.071(2) 0.333(14) Uani 1 1 d . . . F4Y F 0.8888(13) 0.2346(6) 0.0226(16) 0.264(10) Uani 1 1 d . . . F5Y F 0.732(2) 0.2324(10) -0.0507(17) 0.40(2) Uani 1 1 d D . . F6Y F 0.799(2) 0.1906(4) 0.062(3) 0.325(15) Uani 1 1 d D . . F1X F 0.7362(11) 0.0566(3) 0.186(2) 0.322(15) Uani 1 1 d D . . F2X F 0.8235(15) 0.1055(3) 0.2068(17) 0.241(8) Uani 1 1 d D . . F3X F 0.9049(13) 0.0270(3) 0.2465(12) 0.189(5) Uani 1 1 d D . . F4X F 0.9854(10) 0.0819(4) 0.2440(12) 0.184(5) Uani 1 1 d D . . P1X P 0.8652(9) 0.0656(2) 0.2097(11) 0.282(8) Uani 1 1 d D . . F5X F 0.871(3) 0.0690(7) 0.3405(14) 0.356(16) Uani 1 1 d D . . F6X F 0.889(2) 0.0597(10) 0.1040(17) 0.39(2) 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 0.0678(6) 0.0537(5) 0.0646(6) 0.0033(4) 0.0101(4) 0.0016(4) N6 0.118(10) 0.075(7) 0.093(8) 0.013(6) -0.009(7) -0.001(7) C14 0.143(16) 0.126(16) 0.21(2) 0.060(15) 0.072(15) 0.075(13) C15 0.135(17) 0.075(12) 0.39(4) 0.067(18) 0.04(2) 0.035(12) C16 0.18(2) 0.100(16) 0.30(4) 0.009(19) 0.03(2) -0.027(16) C17 0.165(19) 0.104(14) 0.19(2) 0.043(14) 0.009(16) -0.048(13) C18 0.075(8) 0.057(7) 0.116(11) 0.004(7) -0.002(7) -0.015(6) C19 0.112(12) 0.107(11) 0.108(11) -0.006(9) 0.012(9) -0.034(10) Ru2 0.0663(6) 0.0642(6) 0.0645(6) 0.0093(4) 0.0094(4) 0.0045(4) N9 0.117(9) 0.270(14) 0.158(14) -0.062(14) 0.057(10) -0.041(10) C39 0.39(2) 0.331(17) 0.28(3) -0.20(2) 0.26(3) -0.246(17) C38 0.79(3) 0.209(15) 0.23(3) -0.025(18) 0.38(3) -0.094(19) C37 0.64(4) 0.145(10) 0.21(3) 0.027(18) 0.23(4) 0.14(2) C36 0.36(2) 0.215(14) 0.27(3) 0.097(19) 0.27(3) 0.135(17) C35 0.104(9) 0.106(7) 0.136(13) -0.038(9) 0.038(9) -0.010(7) C34 0.35(3) 0.108(7) 0.18(2) -0.061(13) 0.08(2) -0.061(12) N1 0.066(5) 0.069(6) 0.061(5) 0.015(4) 0.022(4) 0.007(4) O1 0.064(6) 0.152(11) 0.168(12) 0.015(8) 0.040(7) 0.002(6) C1 0.062(6) 0.064(7) 0.053(6) 0.001(5) -0.001(5) -0.001(5) N2 0.074(6) 0.053(5) 0.049(5) 0.013(4) 0.004(4) -0.010(4) O2 0.065(5) 0.137(9) 0.110(7) 0.035(6) 0.014(5) 0.004(5) C2 0.091(9) 0.055(6) 0.077(8) 0.010(6) 0.017(7) 0.008(6) N3 0.053(5) 0.063(5) 0.070(6) 0.000(4) 0.002(4) -0.001(4) C3 0.082(9) 0.091(9) 0.089(9) 0.025(8) 0.022(7) 0.011(7) C4 0.082(8) 0.095(9) 0.067(8) 0.012(7) 0.016(6) 0.022(7) N4 0.054(5) 0.091(7) 0.078(7) 0.011(5) 0.011(5) 0.005(5) C5 0.083(8) 0.079(8) 0.050(6) 0.008(5) 0.004(6) 0.007(6) N5 0.090(7) 0.063(6) 0.072(6) 0.001(5) 0.026(5) -0.012(5) C6 0.051(6) 0.050(6) 0.068(7) 0.004(5) 0.007(5) -0.002(4) N7 0.054(5) 0.059(5) 0.061(5) 0.000(4) 0.003(4) -0.002(4) C7 0.048(6) 0.059(6) 0.078(7) -0.006(6) 0.010(5) 0.005(5) C8 0.044(5) 0.074(7) 0.062(6) -0.007(5) 0.006(5) -0.008(5) N8 0.075(6) 0.061(6) 0.077(6) 0.016(5) 0.009(5) 0.020(5) C9 0.171(17) 0.115(13) 0.103(12) -0.031(10) 0.086(12) 0.003(12) N10 0.067(6) 0.069(6) 0.075(6) 0.013(5) 0.014(5) -0.006(5) C10 0.145(15) 0.098(11) 0.077(9) -0.025(8) 0.025(10) -0.008(10) C11 0.145(13) 0.070(8) 0.081(9) -0.005(7) 0.015(9) -0.019(8) C12 0.085(8) 0.065(7) 0.054(6) -0.012(5) -0.002(6) -0.002(6) C13 0.045(6) 0.079(8) 0.092(8) -0.013(6) -0.001(5) -0.018(5) C20 0.059(7) 0.096(9) 0.084(8) -0.023(7) 0.026(6) -0.007(6) C21 0.153(16) 0.140(15) 0.151(16) -0.048(12) 0.113(14) -0.033(12) C22 0.064(7) 0.067(7) 0.080(8) 0.001(6) 0.019(6) 0.005(6) C23 0.054(6) 0.079(7) 0.061(6) 0.002(6) 0.007(5) 0.010(5) C24 0.063(7) 0.093(9) 0.091(9) -0.009(7) 0.018(6) 0.016(6) C25 0.088(9) 0.139(13) 0.072(9) -0.010(9) 0.004(7) 0.050(9) C26 0.101(10) 0.148(14) 0.053(7) -0.026(8) 0.007(7) 0.013(10) C27 0.056(7) 0.101(10) 0.071(8) 0.017(7) -0.022(6) -0.001(6) C33 0.102(10) 0.103(10) 0.072(8) 0.032(8) 0.010(7) 0.000(8) C32 0.123(15) 0.104(13) 0.168(18) 0.064(12) 0.015(14) -0.004(11) C31 0.17(2) 0.166(19) 0.127(16) 0.086(15) 0.001(15) 0.056(17) C30 0.063(8) 0.141(14) 0.121(12) 0.043(11) -0.012(8) -0.002(8) C29 0.070(8) 0.099(9) 0.089(9) 0.035(7) 0.037(7) 0.017(7) C28 0.045(6) 0.106(10) 0.106(10) 0.010(8) 0.006(6) 0.002(6) C40 0.064(7) 0.101(10) 0.108(10) 0.045(8) 0.023(7) 0.029(7) C41 0.097(12) 0.25(3) 0.163(18) 0.129(18) 0.006(12) -0.011(14) P1Z 0.068(2) 0.110(3) 0.079(2) 0.015(2) 0.0088(17) -0.0010(19) F1Z 0.268(16) 0.142(10) 0.151(10) 0.006(8) 0.025(10) -0.028(10) F2Z 0.071(6) 0.349(19) 0.159(10) 0.061(11) 0.007(6) 0.066(8) F3Z 0.39(3) 0.108(9) 0.216(15) 0.000(10) 0.058(16) -0.045(12) F4Z 0.096(7) 0.314(16) 0.127(8) 0.066(10) -0.019(6) 0.064(9) F5Z 0.149(10) 0.340(19) 0.114(8) -0.010(10) 0.053(7) -0.073(11) F6Z 0.092(6) 0.188(10) 0.101(6) 0.010(6) 0.023(5) 0.006(6) P1Y 0.178(5) 0.085(3) 0.127(4) 0.011(2) 0.083(4) 0.001(3) F1Y 0.52(4) 0.34(3) 0.49(4) -0.14(3) 0.41(4) -0.16(3) F2Y 0.72(6) 0.41(4) 0.139(15) 0.090(19) -0.13(2) -0.16(4) F3Y 0.53(4) 0.124(12) 0.38(3) -0.013(15) 0.18(3) 0.061(18) F4Y 0.161(12) 0.39(3) 0.264(18) -0.098(18) 0.110(13) -0.116(15) F5Y 0.26(2) 0.73(7) 0.189(19) -0.09(3) -0.018(16) 0.06(3) F6Y 0.31(3) 0.133(12) 0.57(5) -0.039(18) 0.20(3) -0.034(14) F1X 0.32(2) 0.096(9) 0.45(3) -0.042(13) -0.19(2) 0.015(11) F2X 0.221(17) 0.220(17) 0.26(2) 0.072(14) -0.011(15) 0.002(13) F3X 0.238(14) 0.134(9) 0.200(13) 0.028(9) 0.050(11) -0.003(9) F4X 0.191(12) 0.171(11) 0.169(12) 0.019(9) -0.032(9) -0.056(10) P1X 0.353(15) 0.143(7) 0.277(13) 0.097(8) -0.156(12) -0.106(8) F5X 0.49(4) 0.28(3) 0.25(2) 0.06(2) -0.04(3) 0.16(3) F6X 0.31(3) 0.75(7) 0.148(14) -0.12(3) 0.088(17) -0.03(3) _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 N5 2.033(10) . ? Ru1 N6 2.088(9) . ? Ru1 N1 2.093(8) . ? Ru1 O1 2.104(9) . ? Ru1 N2 2.115(8) . ? Ru1 N7 2.134(8) . ? N6 C18 1.283(12) . ? N6 C14 1.422(16) . ? C14 C15 1.35(2) . ? C14 H14A 0.9300 . ? C15 C16 1.30(2) . ? C15 H15A 0.9300 . ? C16 C17 1.57(2) . ? C16 H16A 0.9300 . ? C17 C18 1.310(15) . ? C17 H17A 0.9300 . ? C18 C19 1.498(15) . ? C19 N7 1.556(15) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? Ru2 O2 1.869(9) . ? Ru2 N8 2.042(9) . ? Ru2 N3 2.061(9) . ? Ru2 N9 2.088(9) . ? Ru2 N4 2.090(10) . ? Ru2 N10 2.123(9) . ? N9 C35 1.284(12) . ? N9 C39 1.422(16) . ? C39 C38 1.35(2) . ? C39 H39 0.9300 . ? C38 C37 1.30(2) . ? C38 H38A 0.9300 . ? C37 C36 1.57(2) . ? C37 H37A 0.9300 . ? C36 C35 1.310(15) . ? C36 H36A 0.9300 . ? C35 C34 1.498(15) . ? C34 N10 1.458(17) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? N1 C5 1.323(13) . ? N1 C1 1.355(13) . ? O1 H1A 0.8200 . ? C1 C2 1.419(15) . ? C1 C6 1.460(14) . ? N2 N3 1.352(11) . ? N2 C6 1.379(12) . ? O2 H2B 0.8200 . ? C2 C3 1.364(17) . ? C2 H2A 0.9300 . ? N3 C22 1.343(14) . ? C3 C4 1.378(18) . ? C3 H3A 0.9300 . ? C4 C5 1.349(16) . ? C4 H4A 0.9300 . ? N4 C23 1.343(14) . ? N4 C27 1.355(15) . ? C5 H5A 0.9300 . ? N5 C12 1.326(15) . ? N5 C8 1.370(13) . ? C6 C7 1.336(14) . ? N7 C20 1.482(14) . ? N7 C13 1.485(13) . ? C7 C22 1.386(15) . ? C7 H7A 0.9300 . ? C8 C9 1.376(19) . ? C8 H8A 0.9300 . ? N8 C33 1.343(15) . ? N8 C29 1.349(15) . ? C9 C10 1.43(2) . ? C9 H9A 0.9300 . ? N10 C40 1.491(15) . ? N10 C28 1.499(16) . ? C10 C11 1.36(2) . ? C10 H10A 0.9300 . ? C11 C12 1.467(17) . ? C11 H11A 0.9300 . ? C12 C13 1.510(16) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C20 C21 1.533(18) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.430(15) . ? C23 C24 1.355(16) . ? C24 C25 1.345(17) . ? C24 H24A 0.9300 . ? C25 C26 1.40(2) . ? C25 H25A 0.9300 . ? C26 C27 1.366(19) . ? C26 H26A 0.9300 . ? C27 H27A 0.9300 . ? C33 C32 1.36(2) . ? C33 H33A 0.9300 . ? C32 C31 1.32(3) . ? C32 H32A 0.9300 . ? C31 C30 1.37(2) . ? C31 H31A 0.9300 . ? C30 C29 1.401(18) . ? C30 H30A 0.9300 . ? C29 C28 1.515(17) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C40 C41 1.521(19) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? P1Z F3Z 1.516(14) . ? P1Z F2Z 1.535(10) . ? P1Z F5Z 1.535(11) . ? P1Z F4Z 1.574(9) . ? P1Z F6Z 1.573(9) . ? P1Z F1Z 1.609(13) . ? P1Y F4Y 1.415(13) . ? P1Y F3Y 1.421(16) . ? P1Y F1Y 1.45(2) . ? P1Y F2Y 1.446(19) . ? P1Y F6Y 1.549(17) . ? P1Y F5Y 1.526(19) . ? F1X P1X 1.550(9) . ? F2X P1X 1.579(9) . ? F3X P1X 1.570(8) . ? F4X P1X 1.547(9) . ? P1X F6X 1.377(19) . ? P1X F5X 1.580(10) . ? 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 N5 Ru1 N6 81.2(4) . . ? N5 Ru1 N1 94.2(4) . . ? N6 Ru1 N1 174.5(4) . . ? N5 Ru1 O1 94.1(5) . . ? N6 Ru1 O1 95.5(5) . . ? N1 Ru1 O1 87.7(4) . . ? N5 Ru1 N2 171.7(4) . . ? N6 Ru1 N2 105.2(4) . . ? N1 Ru1 N2 79.2(3) . . ? O1 Ru1 N2 90.6(4) . . ? N5 Ru1 N7 82.2(4) . . ? N6 Ru1 N7 79.7(4) . . ? N1 Ru1 N7 96.9(3) . . ? O1 Ru1 N7 174.3(4) . . ? N2 Ru1 N7 93.6(3) . . ? C18 N6 C14 113.0(11) . . ? C18 N6 Ru1 119.9(8) . . ? C14 N6 Ru1 120.5(8) . . ? C15 C14 N6 118.1(15) . . ? C15 C14 H14A 121.0 . . ? N6 C14 H14A 121.0 . . ? C16 C15 C14 128.9(18) . . ? C16 C15 H15A 115.6 . . ? C14 C15 H15A 115.6 . . ? C15 C16 C17 112.8(16) . . ? C15 C16 H16A 123.6 . . ? C17 C16 H16A 123.6 . . ? C18 C17 C16 110.9(14) . . ? C18 C17 H17A 124.5 . . ? C16 C17 H17A 124.6 . . ? N6 C18 C17 134.5(13) . . ? N6 C18 C19 107.2(10) . . ? C17 C18 C19 116.6(12) . . ? C18 C19 N7 113.7(10) . . ? C18 C19 H19A 108.8 . . ? N7 C19 H19A 108.8 . . ? C18 C19 H19B 108.8 . . ? N7 C19 H19B 108.8 . . ? H19A C19 H19B 107.7 . . ? O2 Ru2 N8 93.0(4) . . ? O2 Ru2 N3 95.5(4) . . ? N8 Ru2 N3 168.6(4) . . ? O2 Ru2 N9 88.3(5) . . ? N8 Ru2 N9 77.8(5) . . ? N3 Ru2 N9 109.8(5) . . ? O2 Ru2 N4 100.7(4) . . ? N8 Ru2 N4 92.9(4) . . ? N3 Ru2 N4 78.2(4) . . ? N9 Ru2 N4 167.5(4) . . ? O2 Ru2 N10 163.2(4) . . ? N8 Ru2 N10 81.3(4) . . ? N3 Ru2 N10 92.4(3) . . ? N9 Ru2 N10 75.1(4) . . ? N4 Ru2 N10 95.4(4) . . ? C35 N9 C39 112.9(11) . . ? C35 N9 Ru2 119.7(8) . . ? C39 N9 Ru2 120.6(8) . . ? C38 C39 N9 118.1(15) . . ? C38 C39 H39 121.0 . . ? N9 C39 H39 121.0 . . ? C37 C38 C39 129.0(18) . . ? C37 C38 H38A 115.5 . . ? C39 C38 H38A 115.5 . . ? C38 C37 C36 112.8(16) . . ? C38 C37 H37A 123.6 . . ? C36 C37 H37A 123.6 . . ? C35 C36 C37 110.8(13) . . ? C35 C36 H36A 124.6 . . ? C37 C36 H36A 124.6 . . ? N9 C35 C36 134.5(13) . . ? N9 C35 C34 107.1(10) . . ? C36 C35 C34 116.8(12) . . ? N10 C34 C35 107.0(11) . . ? N10 C34 H34A 110.3 . . ? C35 C34 H34A 110.3 . . ? N10 C34 H34B 110.3 . . ? C35 C34 H34B 110.3 . . ? H34A C34 H34B 108.6 . . ? C5 N1 C1 117.6(10) . . ? C5 N1 Ru1 128.2(8) . . ? C1 N1 Ru1 114.2(7) . . ? Ru1 O1 H1A 109.5 . . ? N1 C1 C2 121.2(10) . . ? N1 C1 C6 117.3(9) . . ? C2 C1 C6 121.5(10) . . ? N3 N2 C6 106.5(8) . . ? N3 N2 Ru1 138.7(6) . . ? C6 N2 Ru1 113.3(6) . . ? Ru2 O2 H2B 109.5 . . ? C3 C2 C1 117.1(12) . . ? C3 C2 H2A 121.4 . . ? C1 C2 H2A 121.4 . . ? C22 N3 N2 108.3(9) . . ? C22 N3 Ru2 112.4(7) . . ? N2 N3 Ru2 137.3(7) . . ? C2 C3 C4 121.7(12) . . ? C2 C3 H3A 119.1 . . ? C4 C3 H3A 119.1 . . ? C5 C4 C3 116.7(12) . . ? C5 C4 H4A 121.7 . . ? C3 C4 H4A 121.7 . . ? C23 N4 C27 118.1(11) . . ? C23 N4 Ru2 115.7(8) . . ? C27 N4 Ru2 125.9(9) . . ? N1 C5 C4 125.6(12) . . ? N1 C5 H5A 117.2 . . ? C4 C5 H5A 117.2 . . ? C12 N5 C8 118.3(10) . . ? C12 N5 Ru1 114.4(7) . . ? C8 N5 Ru1 127.1(8) . . ? C7 C6 N2 110.3(9) . . ? C7 C6 C1 133.9(10) . . ? N2 C6 C1 115.6(9) . . ? C20 N7 C13 109.9(9) . . ? C20 N7 C19 110.6(9) . . ? C13 N7 C19 111.2(9) . . ? C20 N7 Ru1 114.8(7) . . ? C13 N7 Ru1 106.3(6) . . ? C19 N7 Ru1 103.8(7) . . ? C6 C7 C22 105.5(10) . . ? C6 C7 H7A 127.3 . . ? C22 C7 H7A 127.3 . . ? C9 C8 N5 120.9(11) . . ? C9 C8 H8A 119.5 . . ? N5 C8 H8A 119.5 . . ? C33 N8 C29 116.2(10) . . ? C33 N8 Ru2 126.4(9) . . ? C29 N8 Ru2 117.3(8) . . ? C8 C9 C10 120.6(12) . . ? C8 C9 H9A 119.7 . . ? C10 C9 H9A 119.7 . . ? C34 N10 C40 98.5(10) . . ? C34 N10 C28 112.3(12) . . ? C40 N10 C28 110.9(10) . . ? C34 N10 Ru2 108.2(8) . . ? C40 N10 Ru2 119.2(7) . . ? C28 N10 Ru2 107.5(7) . . ? C11 C10 C9 120.1(14) . . ? C11 C10 H10A 119.9 . . ? C9 C10 H10A 119.9 . . ? C10 C11 C12 115.0(15) . . ? C10 C11 H11A 122.5 . . ? C12 C11 H11A 122.5 . . ? N5 C12 C11 125.1(12) . . ? N5 C12 C13 117.8(9) . . ? C11 C12 C13 117.2(12) . . ? N7 C13 C12 111.5(9) . . ? N7 C13 H13A 109.3 . . ? C12 C13 H13A 109.3 . . ? N7 C13 H13B 109.3 . . ? C12 C13 H13B 109.3 . . ? H13A C13 H13B 108.0 . . ? N7 C20 C21 113.0(11) . . ? N7 C20 H20A 109.0 . . ? C21 C20 H20A 109.0 . . ? N7 C20 H20B 109.0 . . ? C21 C20 H20B 109.0 . . ? H20A C20 H20B 107.8 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N3 C22 C7 109.4(10) . . ? N3 C22 C23 120.1(10) . . ? C7 C22 C23 130.3(11) . . ? N4 C23 C24 122.4(11) . . ? N4 C23 C22 112.5(10) . . ? C24 C23 C22 125.0(11) . . ? C25 C24 C23 119.7(13) . . ? C25 C24 H24A 120.2 . . ? C23 C24 H24A 120.2 . . ? C24 C25 C26 119.7(14) . . ? C24 C25 H25A 120.2 . . ? C26 C25 H25A 120.2 . . ? C27 C26 C25 118.2(12) . . ? C27 C26 H26A 120.9 . . ? C25 C26 H26A 120.9 . . ? N4 C27 C26 121.8(12) . . ? N4 C27 H27A 119.1 . . ? C26 C27 H27A 119.1 . . ? N8 C33 C32 122.0(15) . . ? N8 C33 H33A 119.0 . . ? C32 C33 H33A 119.0 . . ? C31 C32 C33 120.1(16) . . ? C31 C32 H32A 119.9 . . ? C33 C32 H32A 119.9 . . ? C32 C31 C30 122.1(17) . . ? C32 C31 H31A 119.0 . . ? C30 C31 H31A 119.0 . . ? C31 C30 C29 114.1(15) . . ? C31 C30 H30A 123.0 . . ? C29 C30 H30A 123.0 . . ? N8 C29 C30 124.8(11) . . ? N8 C29 C28 114.1(10) . . ? C30 C29 C28 121.0(12) . . ? N10 C28 C29 112.8(10) . . ? N10 C28 H28A 109.0 . . ? C29 C28 H28A 109.0 . . ? N10 C28 H28B 109.0 . . ? C29 C28 H28B 109.0 . . ? H28A C28 H28B 107.8 . . ? N10 C40 C41 114.5(12) . . ? N10 C40 H40A 108.6 . . ? C41 C40 H40A 108.6 . . ? N10 C40 H40B 108.6 . . ? C41 C40 H40B 108.6 . . ? H40A C40 H40B 107.6 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? F3Z P1Z F2Z 88.0(10) . . ? F3Z P1Z F5Z 88.0(9) . . ? F2Z P1Z F5Z 93.4(7) . . ? F3Z P1Z F4Z 97.3(10) . . ? F2Z P1Z F4Z 174.3(9) . . ? F5Z P1Z F4Z 88.8(7) . . ? F3Z P1Z F6Z 92.6(8) . . ? F2Z P1Z F6Z 87.5(6) . . ? F5Z P1Z F6Z 178.9(7) . . ? F4Z P1Z F6Z 90.2(6) . . ? F3Z P1Z F1Z 175.2(10) . . ? F2Z P1Z F1Z 87.6(9) . . ? F5Z P1Z F1Z 90.6(8) . . ? F4Z P1Z F1Z 87.2(8) . . ? F6Z P1Z F1Z 88.8(7) . . ? F4Y P1Y F3Y 92.5(14) . . ? F4Y P1Y F1Y 170.0(13) . . ? F3Y P1Y F1Y 95.3(15) . . ? F4Y P1Y F2Y 94.1(18) . . ? F3Y P1Y F2Y 90.1(17) . . ? F1Y P1Y F2Y 92.1(19) . . ? F4Y P1Y F6Y 88.8(12) . . ? F3Y P1Y F6Y 174.4(18) . . ? F1Y P1Y F6Y 82.9(13) . . ? F2Y P1Y F6Y 95.3(18) . . ? F4Y P1Y F5Y 81.6(12) . . ? F3Y P1Y F5Y 86.2(17) . . ? F1Y P1Y F5Y 92.6(19) . . ? F2Y P1Y F5Y 174.2(18) . . ? F6Y P1Y F5Y 88.6(11) . . ? F6X P1X F4X 89.0(16) . . ? F6X P1X F1X 98.6(15) . . ? F4X P1X F1X 167.9(12) . . ? F6X P1X F3X 90.8(19) . . ? F4X P1X F3X 94.1(9) . . ? F1X P1X F3X 95.2(9) . . ? F6X P1X F2X 104.4(18) . . ? F4X P1X F2X 84.3(9) . . ? F1X P1X F2X 84.7(10) . . ? F3X P1X F2X 164.7(13) . . ? F6X P1X F5X 165.0(19) . . ? F4X P1X F5X 79.7(14) . . ? F1X P1X F5X 94.2(17) . . ? F3X P1X F5X 80.3(10) . . ? F2X P1X F5X 84.5(12) . . ? 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 N5 Ru1 N6 C18 73.6(10) . . . . ? N1 Ru1 N6 C18 41(5) . . . . ? O1 Ru1 N6 C18 166.9(10) . . . . ? N2 Ru1 N6 C18 -101.0(10) . . . . ? N7 Ru1 N6 C18 -10.0(10) . . . . ? N5 Ru1 N6 C14 -76.0(12) . . . . ? N1 Ru1 N6 C14 -109(4) . . . . ? O1 Ru1 N6 C14 17.3(12) . . . . ? N2 Ru1 N6 C14 109.4(12) . . . . ? N7 Ru1 N6 C14 -159.6(12) . . . . ? C18 N6 C14 C15 4(2) . . . . ? Ru1 N6 C14 C15 155.5(16) . . . . ? N6 C14 C15 C16 -4(3) . . . . ? C14 C15 C16 C17 9(3) . . . . ? C15 C16 C17 C18 -13(3) . . . . ? C14 N6 C18 C17 -13(2) . . . . ? Ru1 N6 C18 C17 -164.3(15) . . . . ? C14 N6 C18 C19 -176.7(12) . . . . ? Ru1 N6 C18 C19 31.6(13) . . . . ? C16 C17 C18 N6 17(3) . . . . ? C16 C17 C18 C19 179.8(14) . . . . ? N6 C18 C19 N7 -44.8(14) . . . . ? C17 C18 C19 N7 147.9(13) . . . . ? O2 Ru2 N9 C35 171.5(11) . . . . ? N8 Ru2 N9 C35 78.0(11) . . . . ? N3 Ru2 N9 C35 -93.3(11) . . . . ? N4 Ru2 N9 C35 35(3) . . . . ? N10 Ru2 N9 C35 -6.1(10) . . . . ? O2 Ru2 N9 C39 22.4(12) . . . . ? N8 Ru2 N9 C39 -71.1(12) . . . . ? N3 Ru2 N9 C39 117.6(12) . . . . ? N4 Ru2 N9 C39 -114(2) . . . . ? N10 Ru2 N9 C39 -155.2(12) . . . . ? C35 N9 C39 C38 -1(2) . . . . ? Ru2 N9 C39 C38 150.3(17) . . . . ? N9 C39 C38 C37 3(4) . . . . ? C39 C38 C37 C36 4(4) . . . . ? C38 C37 C36 C35 -12(3) . . . . ? C39 N9 C35 C36 -12(2) . . . . ? Ru2 N9 C35 C36 -163.2(17) . . . . ? C39 N9 C35 C34 -176.1(12) . . . . ? Ru2 N9 C35 C34 32.6(13) . . . . ? C37 C36 C35 N9 18(3) . . . . ? C37 C36 C35 C34 -178.8(16) . . . . ? N9 C35 C34 N10 -51.0(15) . . . . ? C36 C35 C34 N10 141.6(16) . . . . ? N5 Ru1 N1 C5 8.4(10) . . . . ? N6 Ru1 N1 C5 41(4) . . . . ? O1 Ru1 N1 C5 -85.5(10) . . . . ? N2 Ru1 N1 C5 -176.5(10) . . . . ? N7 Ru1 N1 C5 91.1(9) . . . . ? N5 Ru1 N1 C1 -173.5(7) . . . . ? N6 Ru1 N1 C1 -141(4) . . . . ? O1 Ru1 N1 C1 92.6(8) . . . . ? N2 Ru1 N1 C1 1.6(7) . . . . ? N7 Ru1 N1 C1 -90.8(7) . . . . ? C5 N1 C1 C2 0.4(15) . . . . ? Ru1 N1 C1 C2 -177.9(8) . . . . ? C5 N1 C1 C6 -179.5(9) . . . . ? Ru1 N1 C1 C6 2.2(12) . . . . ? N5 Ru1 N2 N3 -132(2) . . . . ? N6 Ru1 N2 N3 8.1(11) . . . . ? N1 Ru1 N2 N3 -168.5(11) . . . . ? O1 Ru1 N2 N3 104.0(11) . . . . ? N7 Ru1 N2 N3 -72.2(10) . . . . ? N5 Ru1 N2 C6 32(3) . . . . ? N6 Ru1 N2 C6 171.4(7) . . . . ? N1 Ru1 N2 C6 -5.2(7) . . . . ? O1 Ru1 N2 C6 -92.7(8) . . . . ? N7 Ru1 N2 C6 91.1(7) . . . . ? N1 C1 C2 C3 -0.4(17) . . . . ? C6 C1 C2 C3 179.4(10) . . . . ? C6 N2 N3 C22 -1.3(11) . . . . ? Ru1 N2 N3 C22 162.7(9) . . . . ? C6 N2 N3 Ru2 160.4(8) . . . . ? Ru1 N2 N3 Ru2 -35.6(15) . . . . ? O2 Ru2 N3 C22 -109.0(8) . . . . ? N8 Ru2 N3 C22 30(2) . . . . ? N9 Ru2 N3 C22 160.8(7) . . . . ? N4 Ru2 N3 C22 -9.2(7) . . . . ? N10 Ru2 N3 C22 85.8(8) . . . . ? O2 Ru2 N3 N2 89.7(10) . . . . ? N8 Ru2 N3 N2 -131.7(18) . . . . ? N9 Ru2 N3 N2 -0.5(11) . . . . ? N4 Ru2 N3 N2 -170.4(10) . . . . ? N10 Ru2 N3 N2 -75.5(10) . . . . ? C1 C2 C3 C4 -2.2(18) . . . . ? C2 C3 C4 C5 4.6(19) . . . . ? O2 Ru2 N4 C23 102.0(8) . . . . ? N8 Ru2 N4 C23 -164.4(8) . . . . ? N3 Ru2 N4 C23 8.5(8) . . . . ? N9 Ru2 N4 C23 -122(2) . . . . ? N10 Ru2 N4 C23 -82.8(8) . . . . ? O2 Ru2 N4 C27 -83.7(10) . . . . ? N8 Ru2 N4 C27 9.9(10) . . . . ? N3 Ru2 N4 C27 -177.2(10) . . . . ? N9 Ru2 N4 C27 52(2) . . . . ? N10 Ru2 N4 C27 91.5(9) . . . . ? C1 N1 C5 C4 2.4(18) . . . . ? Ru1 N1 C5 C4 -179.5(9) . . . . ? C3 C4 C5 N1 -4.9(19) . . . . ? N6 Ru1 N5 C12 -88.7(9) . . . . ? N1 Ru1 N5 C12 88.3(8) . . . . ? O1 Ru1 N5 C12 176.3(9) . . . . ? N2 Ru1 N5 C12 52(3) . . . . ? N7 Ru1 N5 C12 -8.0(8) . . . . ? N6 Ru1 N5 C8 85.4(9) . . . . ? N1 Ru1 N5 C8 -97.5(9) . . . . ? O1 Ru1 N5 C8 -9.5(10) . . . . ? N2 Ru1 N5 C8 -134(2) . . . . ? N7 Ru1 N5 C8 166.1(9) . . . . ? N3 N2 C6 C7 1.1(11) . . . . ? Ru1 N2 C6 C7 -167.4(7) . . . . ? N3 N2 C6 C1 176.4(8) . . . . ? Ru1 N2 C6 C1 7.9(11) . . . . ? N1 C1 C6 C7 167.1(11) . . . . ? C2 C1 C6 C7 -12.8(18) . . . . ? N1 C1 C6 N2 -6.8(14) . . . . ? C2 C1 C6 N2 173.3(10) . . . . ? C18 C19 N7 C20 159.3(10) . . . . ? C18 C19 N7 C13 -78.3(12) . . . . ? C18 C19 N7 Ru1 35.7(11) . . . . ? N5 Ru1 N7 C20 142.5(8) . . . . ? N6 Ru1 N7 C20 -135.1(8) . . . . ? N1 Ru1 N7 C20 49.2(8) . . . . ? O1 Ru1 N7 C20 -168(4) . . . . ? N2 Ru1 N7 C20 -30.3(8) . . . . ? N5 Ru1 N7 C13 20.8(7) . . . . ? N6 Ru1 N7 C13 103.2(7) . . . . ? N1 Ru1 N7 C13 -72.6(7) . . . . ? O1 Ru1 N7 C13 71(5) . . . . ? N2 Ru1 N7 C13 -152.1(7) . . . . ? N5 Ru1 N7 C19 -96.6(7) . . . . ? N6 Ru1 N7 C19 -14.2(7) . . . . ? N1 Ru1 N7 C19 170.0(7) . . . . ? O1 Ru1 N7 C19 -47(5) . . . . ? N2 Ru1 N7 C19 90.5(7) . . . . ? N2 C6 C7 C22 -0.5(12) . . . . ? C1 C6 C7 C22 -174.6(11) . . . . ? C12 N5 C8 C9 -0.1(18) . . . . ? Ru1 N5 C8 C9 -174.1(11) . . . . ? O2 Ru2 N8 C33 4.1(11) . . . . ? N3 Ru2 N8 C33 -134.7(18) . . . . ? N9 Ru2 N8 C33 91.7(11) . . . . ? N4 Ru2 N8 C33 -96.8(11) . . . . ? N10 Ru2 N8 C33 168.2(11) . . . . ? O2 Ru2 N8 C29 -170.1(10) . . . . ? N3 Ru2 N8 C29 51(2) . . . . ? N9 Ru2 N8 C29 -82.5(10) . . . . ? N4 Ru2 N8 C29 89.0(10) . . . . ? N10 Ru2 N8 C29 -6.0(9) . . . . ? N5 C8 C9 C10 2(2) . . . . ? C35 C34 N10 C40 170.7(12) . . . . ? C35 C34 N10 C28 -72.4(14) . . . . ? C35 C34 N10 Ru2 46.1(15) . . . . ? O2 Ru2 N10 C34 -31.5(19) . . . . ? N8 Ru2 N10 C34 -102.8(11) . . . . ? N3 Ru2 N10 C34 86.7(11) . . . . ? N9 Ru2 N10 C34 -23.2(11) . . . . ? N4 Ru2 N10 C34 165.1(10) . . . . ? O2 Ru2 N10 C40 -142.8(14) . . . . ? N8 Ru2 N10 C40 146.0(10) . . . . ? N3 Ru2 N10 C40 -24.5(10) . . . . ? N9 Ru2 N10 C40 -134.4(11) . . . . ? N4 Ru2 N10 C40 53.8(10) . . . . ? O2 Ru2 N10 C28 89.9(16) . . . . ? N8 Ru2 N10 C28 18.7(8) . . . . ? N3 Ru2 N10 C28 -151.8(8) . . . . ? N9 Ru2 N10 C28 98.3(9) . . . . ? N4 Ru2 N10 C28 -73.4(8) . . . . ? C8 C9 C10 C11 -2(3) . . . . ? C9 C10 C11 C12 0(2) . . . . ? C8 N5 C12 C11 -1.6(18) . . . . ? Ru1 N5 C12 C11 173.1(10) . . . . ? C8 N5 C12 C13 177.9(10) . . . . ? Ru1 N5 C12 C13 -7.4(13) . . . . ? C10 C11 C12 N5 1(2) . . . . ? C10 C11 C12 C13 -178.0(12) . . . . ? C20 N7 C13 C12 -154.3(10) . . . . ? C19 N7 C13 C12 82.9(12) . . . . ? Ru1 N7 C13 C12 -29.5(11) . . . . ? N5 C12 C13 N7 26.2(15) . . . . ? C11 C12 C13 N7 -154.4(10) . . . . ? C13 N7 C20 C21 -64.5(15) . . . . ? C19 N7 C20 C21 58.7(15) . . . . ? Ru1 N7 C20 C21 175.8(11) . . . . ? N2 N3 C22 C7 1.1(12) . . . . ? Ru2 N3 C22 C7 -165.6(7) . . . . ? N2 N3 C22 C23 176.1(9) . . . . ? Ru2 N3 C22 C23 9.4(13) . . . . ? C6 C7 C22 N3 -0.4(12) . . . . ? C6 C7 C22 C23 -174.7(11) . . . . ? C27 N4 C23 C24 3.2(16) . . . . ? Ru2 N4 C23 C24 178.0(9) . . . . ? C27 N4 C23 C22 179.1(10) . . . . ? Ru2 N4 C23 C22 -6.1(12) . . . . ? N3 C22 C23 N4 -2.3(15) . . . . ? C7 C22 C23 N4 171.5(11) . . . . ? N3 C22 C23 C24 173.5(11) . . . . ? C7 C22 C23 C24 -13(2) . . . . ? N4 C23 C24 C25 -0.9(19) . . . . ? C22 C23 C24 C25 -176.3(12) . . . . ? C23 C24 C25 C26 -1(2) . . . . ? C24 C25 C26 C27 0(2) . . . . ? C23 N4 C27 C26 -3.7(18) . . . . ? Ru2 N4 C27 C26 -177.9(10) . . . . ? C25 C26 C27 N4 2(2) . . . . ? C29 N8 C33 C32 -1(2) . . . . ? Ru2 N8 C33 C32 -174.8(14) . . . . ? N8 C33 C32 C31 -4(3) . . . . ? C33 C32 C31 C30 10(4) . . . . ? C32 C31 C30 C29 -10(3) . . . . ? C33 N8 C29 C30 0(2) . . . . ? Ru2 N8 C29 C30 174.9(13) . . . . ? C33 N8 C29 C28 176.4(12) . . . . ? Ru2 N8 C29 C28 -8.8(15) . . . . ? C31 C30 C29 N8 5(3) . . . . ? C31 C30 C29 C28 -171.1(17) . . . . ? C34 N10 C28 C29 90.4(13) . . . . ? C40 N10 C28 C29 -160.4(11) . . . . ? Ru2 N10 C28 C29 -28.5(13) . . . . ? N8 C29 C28 N10 25.6(17) . . . . ? C30 C29 C28 N10 -158.0(13) . . . . ? C34 N10 C40 C41 54.5(17) . . . . ? C28 N10 C40 C41 -63.4(17) . . . . ? Ru2 N10 C40 C41 171.0(12) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 28.25 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 1.669 _refine_diff_density_min -1.035 _refine_diff_density_rms 0.143 # Attachment '- qul840eg.cif' data_qul840eg _database_code_depnum_ccdc_archive 'CCDC 787570' #TrackingRef '- qul840eg.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C41 H43 Cl2 N10 Ru2, F6 P' _chemical_formula_sum 'C41 H43 Cl2 F6 N10 P Ru2' _chemical_formula_weight 1093.86 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' Ru Ru -1.2594 0.8363 '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' 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' _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 12.193(2) _cell_length_b 13.033(2) _cell_length_c 16.319(3) _cell_angle_alpha 113.015(3) _cell_angle_beta 103.473(3) _cell_angle_gamma 99.218(3) _cell_volume 2227.7(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.631 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1100 _exptl_absorpt_coefficient_mu 0.902 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34545 _diffrn_reflns_av_R_equivalents 0.0956 _diffrn_reflns_av_sigmaI/netI 0.1273 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 28.39 _reflns_number_total 10814 _reflns_number_gt 6517 _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 ? _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. Check cif A-alert for maximum residual electron density larger than normally expected is reported. The anormally high density peak lies in a small void not greater than 20 cubic A, so it could not be a water molecule. It's considered to be a spourious peak. ; _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^)+(0.0902P)^2^+18.2896P] 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 10814 _refine_ls_number_parameters 561 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1380 _refine_ls_R_factor_gt 0.0744 _refine_ls_wR_factor_ref 0.2099 _refine_ls_wR_factor_gt 0.1796 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _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 0.89793(5) 0.28081(5) 0.17109(4) 0.01159(16) Uani 1 1 d . . . Cl1 Cl 0.73976(17) 0.15092(16) 0.02290(12) 0.0166(4) Uani 1 1 d . . . N1 N 1.0163(6) 0.2156(5) 0.1099(4) 0.0138(13) Uani 1 1 d . . . C1 C 1.0476(7) 0.1273(7) 0.1244(5) 0.0149(16) Uani 1 1 d . . . Ru2 Ru 0.73398(5) 0.09925(5) 0.32372(4) 0.01264(16) Uani 1 1 d . . . Cl2 Cl 0.86288(17) 0.26137(17) 0.47008(13) 0.0185(4) Uani 1 1 d . . . N2 N 0.9068(5) 0.1429(5) 0.2078(4) 0.0119(13) Uani 1 1 d . . . C2 C 1.1254(7) 0.0735(7) 0.0848(5) 0.0187(17) Uani 1 1 d . . . H2A H 1.1468 0.0141 0.0968 0.022 Uiso 1 1 calc R . . N3 N 0.8696(5) 0.1021(5) 0.2641(4) 0.0123(13) Uani 1 1 d . . . C3 C 1.1699(7) 0.1103(7) 0.0273(5) 0.0202(18) Uani 1 1 d . . . H3A H 1.2200 0.0743 -0.0013 0.024 Uiso 1 1 calc R . . N4 N 0.8167(6) -0.0089(5) 0.3617(4) 0.0144(13) Uani 1 1 d . . . C4 C 1.1394(7) 0.2012(7) 0.0124(5) 0.0198(17) Uani 1 1 d . . . H4A H 1.1700 0.2282 -0.0249 0.024 Uiso 1 1 calc R . . N5 N 0.9194(6) 0.4219(6) 0.1419(4) 0.0156(14) Uani 1 1 d . . . C5 C 1.0624(7) 0.2505(7) 0.0543(5) 0.0182(17) Uani 1 1 d . . . H5A H 1.0412 0.3108 0.0436 0.022 Uiso 1 1 calc R . . N6 N 0.7902(6) 0.3685(6) 0.2345(4) 0.0162(14) Uani 1 1 d . . . C6 C 0.9914(7) 0.0946(6) 0.1836(5) 0.0122(15) Uani 1 1 d . . . N7 N 1.0278(6) 0.4016(6) 0.2998(4) 0.0148(14) Uani 1 1 d . . . C7 C 1.0114(7) 0.0217(7) 0.2247(5) 0.0166(16) Uani 1 1 d . . . H7A H 1.0647 -0.0223 0.2193 0.020 Uiso 1 1 calc R . . C8 C 0.8478(7) 0.4329(7) 0.0715(6) 0.0190(17) Uani 1 1 d . . . H8A H 0.7884 0.3679 0.0247 0.023 Uiso 1 1 calc R . . N8 N 0.5986(6) 0.0752(6) 0.3766(4) 0.0172(14) Uani 1 1 d . . . N9 N 0.6332(6) 0.1953(6) 0.2822(5) 0.0171(14) Uani 1 1 d . . . C9 C 0.8589(8) 0.5375(8) 0.0657(6) 0.028(2) Uani 1 1 d . . . H9A H 0.8085 0.5423 0.0157 0.034 Uiso 1 1 calc R . . C10 C 0.9460(8) 0.6336(8) 0.1354(6) 0.026(2) Uani 1 1 d . . . H10A H 0.9549 0.7049 0.1336 0.031 Uiso 1 1 calc R . . N10 N 0.6100(6) -0.0363(5) 0.1966(4) 0.0148(14) Uani 1 1 d . . . C11 C 1.0209(8) 0.6232(8) 0.2089(6) 0.0223(18) Uani 1 1 d . . . H11A H 1.0808 0.6872 0.2564 0.027 Uiso 1 1 calc R . . C12 C 1.0050(7) 0.5167(7) 0.2100(5) 0.0149(16) Uani 1 1 d . . . C13 C 1.0863(7) 0.4973(7) 0.2827(5) 0.0180(17) Uani 1 1 d . . . H13A H 1.1165 0.5684 0.3412 0.022 Uiso 1 1 calc R . . H13B H 1.1524 0.4787 0.2625 0.022 Uiso 1 1 calc R . . C14 C 0.6878(7) 0.3750(8) 0.1863(6) 0.0212(18) Uani 1 1 d . . . H14A H 0.6455 0.3143 0.1271 0.025 Uiso 1 1 calc R . . C15 C 0.6423(8) 0.4682(8) 0.2213(6) 0.0243(19) Uani 1 1 d . . . H15A H 0.5712 0.4697 0.1860 0.029 Uiso 1 1 calc R . . C16 C 0.7050(8) 0.5593(8) 0.3099(6) 0.0257(19) Uani 1 1 d . . . H16A H 0.6770 0.6232 0.3347 0.031 Uiso 1 1 calc R . . C17 C 0.8091(7) 0.5531(7) 0.3600(6) 0.0208(18) Uani 1 1 d . . . H17A H 0.8522 0.6129 0.4194 0.025 Uiso 1 1 calc R . . C18 C 0.8502(7) 0.4569(7) 0.3216(5) 0.0165(16) Uani 1 1 d . . . C19 C 0.9631(7) 0.4428(7) 0.3689(5) 0.0161(16) Uani 1 1 d . . . H19A H 0.9476 0.3870 0.3933 0.019 Uiso 1 1 calc R . . H19B H 1.0111 0.5165 0.4213 0.019 Uiso 1 1 calc R . . C20 C 1.1222(7) 0.3553(7) 0.3396(5) 0.0178(17) Uani 1 1 d . . . H20A H 1.1546 0.3168 0.2907 0.021 Uiso 1 1 calc R . . H20B H 1.0858 0.2971 0.3556 0.021 Uiso 1 1 calc R . . C21 C 1.2234(8) 0.4460(8) 0.4266(6) 0.0252(19) Uani 1 1 d . . . H21A H 1.2767 0.4082 0.4484 0.038 Uiso 1 1 calc R . . H21B H 1.1927 0.4858 0.4754 0.038 Uiso 1 1 calc R . . H21C H 1.2644 0.5009 0.4106 0.038 Uiso 1 1 calc R . . C22 C 0.9345(7) 0.0290(7) 0.2755(5) 0.0155(16) Uani 1 1 d . . . C23 C 0.9104(7) -0.0282(7) 0.3321(5) 0.0152(16) Uani 1 1 d . . . C24 C 0.9736(7) -0.0994(7) 0.3532(5) 0.0190(17) Uani 1 1 d . . . H24A H 1.0369 -0.1119 0.3318 0.023 Uiso 1 1 calc R . . C25 C 0.9412(8) -0.1517(7) 0.4069(6) 0.0243(19) Uani 1 1 d . . . H25A H 0.9820 -0.1998 0.4219 0.029 Uiso 1 1 calc R . . C26 C 0.8470(8) -0.1305(7) 0.4373(6) 0.0231(19) Uani 1 1 d . . . H26A H 0.8241 -0.1646 0.4734 0.028 Uiso 1 1 calc R . . C27 C 0.7863(8) -0.0594(7) 0.4149(5) 0.0197(17) Uani 1 1 d . . . H27A H 0.7235 -0.0458 0.4366 0.024 Uiso 1 1 calc R . . C28 C 0.5094(7) -0.0850(8) 0.2202(6) 0.0211(18) Uani 1 1 d . . . H28A H 0.5183 -0.1559 0.2239 0.025 Uiso 1 1 calc R . . H28B H 0.4373 -0.1052 0.1696 0.025 Uiso 1 1 calc R . . C29 C 0.4987(7) -0.0030(7) 0.3115(6) 0.0207(18) Uani 1 1 d . . . C30 C 0.3926(9) -0.0108(9) 0.3292(7) 0.032(2) Uani 1 1 d . . . H30A H 0.3238 -0.0630 0.2820 0.038 Uiso 1 1 calc R . . C31 C 0.3892(8) 0.0589(9) 0.4168(7) 0.033(2) Uani 1 1 d . . . H31A H 0.3186 0.0540 0.4295 0.040 Uiso 1 1 calc R . . C32 C 0.4925(9) 0.1362(9) 0.4857(6) 0.031(2) Uani 1 1 d . . . H32A H 0.4931 0.1829 0.5460 0.037 Uiso 1 1 calc R . . C33 C 0.5953(8) 0.1426(7) 0.4626(6) 0.0202(18) Uani 1 1 d . . . H33A H 0.6647 0.1954 0.5084 0.024 Uiso 1 1 calc R . . C34 C 0.5731(8) 0.0226(7) 0.1362(5) 0.0199(18) Uani 1 1 d . . . H34A H 0.5027 -0.0280 0.0837 0.024 Uiso 1 1 calc R . . H34B H 0.6348 0.0401 0.1114 0.024 Uiso 1 1 calc R . . C35 C 0.5498(7) 0.1334(7) 0.1961(6) 0.0180(17) Uani 1 1 d . . . C36 C 0.4529(7) 0.1672(7) 0.1698(6) 0.0223(18) Uani 1 1 d . . . H36A H 0.3971 0.1220 0.1105 0.027 Uiso 1 1 calc R . . C37 C 0.4371(8) 0.2686(8) 0.2308(7) 0.029(2) Uani 1 1 d . . . H37A H 0.3713 0.2928 0.2138 0.035 Uiso 1 1 calc R . . C38 C 0.5229(8) 0.3326(7) 0.3181(6) 0.0219(18) Uani 1 1 d . . . H38A H 0.5163 0.4021 0.3605 0.026 Uiso 1 1 calc R . . C39 C 0.6174(7) 0.2935(7) 0.3421(5) 0.0170(16) Uani 1 1 d . . . H39A H 0.6728 0.3362 0.4018 0.020 Uiso 1 1 calc R . . C40 C 0.6567(8) -0.1328(7) 0.1441(6) 0.0227(18) Uani 1 1 d . . . H40A H 0.6865 -0.1664 0.1852 0.027 Uiso 1 1 calc R . . H40B H 0.7224 -0.0998 0.1295 0.027 Uiso 1 1 calc R . . C41 C 0.5670(8) -0.2307(7) 0.0520(6) 0.027(2) Uani 1 1 d . . . H41A H 0.6039 -0.2887 0.0235 0.041 Uiso 1 1 calc R . . H41B H 0.5390 -0.1992 0.0095 0.041 Uiso 1 1 calc R . . H41C H 0.5021 -0.2652 0.0654 0.041 Uiso 1 1 calc R . . P1 P 0.3619(2) 0.6039(2) 0.21526(17) 0.0246(5) Uani 1 1 d . . . F1 F 0.2325(5) 0.5153(4) 0.1561(4) 0.0340(13) Uani 1 1 d . . . F2 F 0.3135(5) 0.6760(5) 0.2963(4) 0.0438(16) Uani 1 1 d . . . F3 F 0.3299(5) 0.6804(5) 0.1619(5) 0.0486(17) Uani 1 1 d . . . F4 F 0.3920(6) 0.5261(5) 0.2674(4) 0.0492(17) Uani 1 1 d . . . F5 F 0.4084(6) 0.5309(7) 0.1340(4) 0.0536(19) Uani 1 1 d . . . F6 F 0.4898(5) 0.6925(6) 0.2737(5) 0.0476(17) 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 0.0118(3) 0.0121(3) 0.0083(3) 0.0034(2) 0.0022(2) 0.0012(2) Cl1 0.0143(9) 0.0170(9) 0.0116(8) 0.0030(7) 0.0011(7) 0.0004(7) N1 0.012(3) 0.014(3) 0.008(3) 0.002(3) 0.002(2) -0.002(3) C1 0.013(4) 0.014(4) 0.010(3) 0.002(3) 0.002(3) -0.002(3) Ru2 0.0139(3) 0.0124(3) 0.0092(3) 0.0038(2) 0.0033(2) 0.0009(3) Cl2 0.0204(10) 0.0160(10) 0.0129(8) 0.0047(8) 0.0004(8) 0.0013(8) N2 0.011(3) 0.014(3) 0.009(3) 0.005(3) 0.002(2) 0.002(3) C2 0.015(4) 0.024(4) 0.013(4) 0.006(3) 0.002(3) 0.004(3) N3 0.010(3) 0.015(3) 0.011(3) 0.006(3) 0.003(2) 0.003(3) C3 0.016(4) 0.022(4) 0.011(3) 0.001(3) 0.000(3) -0.001(3) N4 0.021(4) 0.010(3) 0.009(3) 0.003(3) 0.002(3) 0.004(3) C4 0.018(4) 0.028(5) 0.013(4) 0.010(3) 0.004(3) 0.005(4) N5 0.016(3) 0.019(3) 0.009(3) 0.004(3) 0.004(3) 0.003(3) C5 0.016(4) 0.021(4) 0.016(4) 0.010(3) 0.000(3) 0.005(3) N6 0.017(3) 0.018(3) 0.014(3) 0.007(3) 0.008(3) 0.004(3) C6 0.017(4) 0.008(4) 0.010(3) 0.003(3) 0.004(3) 0.004(3) N7 0.013(3) 0.016(3) 0.011(3) 0.006(3) -0.001(3) 0.000(3) C7 0.017(4) 0.011(4) 0.014(4) 0.001(3) 0.000(3) 0.002(3) C8 0.021(4) 0.018(4) 0.020(4) 0.012(3) 0.005(3) 0.005(3) N8 0.021(4) 0.018(3) 0.016(3) 0.011(3) 0.008(3) 0.002(3) N9 0.017(4) 0.014(3) 0.018(3) 0.005(3) 0.007(3) 0.003(3) C9 0.034(5) 0.030(5) 0.026(5) 0.019(4) 0.006(4) 0.010(4) C10 0.032(5) 0.025(5) 0.029(5) 0.018(4) 0.009(4) 0.010(4) N10 0.012(3) 0.013(3) 0.013(3) 0.001(3) 0.003(3) -0.001(3) C11 0.023(5) 0.023(4) 0.022(4) 0.013(4) 0.009(4) 0.001(4) C12 0.011(4) 0.018(4) 0.014(3) 0.006(3) 0.006(3) 0.001(3) C13 0.016(4) 0.017(4) 0.017(4) 0.006(3) 0.005(3) 0.001(3) C14 0.020(4) 0.025(5) 0.021(4) 0.012(4) 0.009(4) 0.006(4) C15 0.019(4) 0.034(5) 0.032(5) 0.020(4) 0.014(4) 0.016(4) C16 0.024(5) 0.020(4) 0.034(5) 0.010(4) 0.014(4) 0.009(4) C17 0.024(5) 0.012(4) 0.021(4) 0.002(3) 0.012(4) 0.000(3) C18 0.020(4) 0.012(4) 0.015(4) 0.002(3) 0.011(3) 0.001(3) C19 0.024(4) 0.010(4) 0.010(3) 0.002(3) 0.006(3) 0.001(3) C20 0.023(4) 0.013(4) 0.011(3) 0.004(3) 0.000(3) 0.001(3) C21 0.021(5) 0.030(5) 0.017(4) 0.010(4) -0.002(3) 0.002(4) C22 0.012(4) 0.017(4) 0.014(3) 0.006(3) 0.000(3) 0.004(3) C23 0.015(4) 0.013(4) 0.009(3) 0.001(3) 0.001(3) -0.002(3) C24 0.017(4) 0.018(4) 0.019(4) 0.007(3) 0.004(3) 0.005(3) C25 0.028(5) 0.016(4) 0.021(4) 0.005(4) 0.000(4) 0.005(4) C26 0.039(5) 0.016(4) 0.016(4) 0.010(3) 0.010(4) 0.004(4) C27 0.026(5) 0.022(4) 0.015(4) 0.010(3) 0.008(3) 0.008(4) C28 0.016(4) 0.026(5) 0.018(4) 0.009(4) 0.005(3) 0.000(4) C29 0.024(5) 0.024(4) 0.017(4) 0.011(4) 0.011(4) 0.003(4) C30 0.026(5) 0.041(6) 0.030(5) 0.018(5) 0.012(4) 0.008(4) C31 0.027(5) 0.051(6) 0.032(5) 0.021(5) 0.022(4) 0.012(5) C32 0.038(6) 0.037(6) 0.022(4) 0.014(4) 0.021(4) 0.008(5) C33 0.026(5) 0.019(4) 0.016(4) 0.009(3) 0.008(3) 0.002(4) C34 0.024(5) 0.019(4) 0.010(3) 0.004(3) 0.002(3) -0.002(4) C35 0.016(4) 0.018(4) 0.022(4) 0.011(3) 0.006(3) 0.003(3) C36 0.019(4) 0.023(5) 0.023(4) 0.010(4) 0.003(4) 0.007(4) C37 0.017(5) 0.033(5) 0.037(5) 0.015(4) 0.008(4) 0.010(4) C38 0.025(5) 0.014(4) 0.025(4) 0.005(4) 0.012(4) 0.004(4) C39 0.018(4) 0.020(4) 0.014(4) 0.008(3) 0.007(3) 0.003(3) C40 0.024(5) 0.022(4) 0.018(4) 0.004(4) 0.009(4) 0.005(4) C41 0.031(5) 0.018(4) 0.017(4) -0.004(4) 0.006(4) -0.002(4) P1 0.0241(12) 0.0286(13) 0.0316(12) 0.0191(11) 0.0157(10) 0.0101(10) F1 0.039(3) 0.026(3) 0.026(3) 0.004(2) 0.015(3) -0.007(2) F2 0.026(3) 0.036(3) 0.042(3) -0.008(3) 0.011(3) 0.004(3) F3 0.027(3) 0.047(4) 0.077(5) 0.047(4) -0.001(3) 0.000(3) F4 0.083(5) 0.042(4) 0.034(3) 0.028(3) 0.019(3) 0.020(3) F5 0.052(4) 0.100(6) 0.037(3) 0.038(4) 0.032(3) 0.051(4) F6 0.017(3) 0.074(5) 0.062(4) 0.049(4) 0.003(3) 0.003(3) _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 N1 2.051(6) . ? Ru1 N5 2.065(7) . ? Ru1 N6 2.071(6) . ? Ru1 N7 2.113(6) . ? Ru1 N2 2.116(6) . ? Ru1 Cl1 2.4520(19) . ? N1 C5 1.351(10) . ? N1 C1 1.355(10) . ? C1 C2 1.399(11) . ? C1 C6 1.456(10) . ? Ru2 N4 2.057(6) . ? Ru2 N8 2.068(6) . ? Ru2 N9 2.074(7) . ? Ru2 N3 2.107(6) . ? Ru2 N10 2.128(6) . ? Ru2 Cl2 2.4248(19) . ? N2 C6 1.349(9) . ? N2 N3 1.353(8) . ? C2 C3 1.383(11) . ? C2 H2A 0.9300 . ? N3 C22 1.372(10) . ? C3 C4 1.387(12) . ? C3 H3A 0.9300 . ? N4 C27 1.358(10) . ? N4 C23 1.363(10) . ? C4 C5 1.382(11) . ? C4 H4A 0.9300 . ? N5 C8 1.343(10) . ? N5 C12 1.351(10) . ? C5 H5A 0.9300 . ? N6 C14 1.346(10) . ? N6 C18 1.360(10) . ? C6 C7 1.381(10) . ? N7 C13 1.492(10) . ? N7 C19 1.502(9) . ? N7 C20 1.514(10) . ? C7 C22 1.380(11) . ? C7 H7A 0.9300 . ? C8 C9 1.391(12) . ? C8 H8A 0.9300 . ? N8 C29 1.344(11) . ? N8 C33 1.348(10) . ? N9 C39 1.349(10) . ? N9 C35 1.358(10) . ? C9 C10 1.374(13) . ? C9 H9A 0.9300 . ? C10 C11 1.397(12) . ? C10 H10A 0.9300 . ? N10 C28 1.489(10) . ? N10 C40 1.501(10) . ? N10 C34 1.503(10) . ? C11 C12 1.378(11) . ? C11 H11A 0.9300 . ? C12 C13 1.490(11) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C15 1.389(12) . ? C14 H14A 0.9300 . ? C15 C16 1.392(13) . ? C15 H15A 0.9300 . ? C16 C17 1.374(12) . ? C16 H16A 0.9300 . ? C17 C18 1.396(11) . ? C17 H17A 0.9300 . ? C18 C19 1.490(12) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 C21 1.529(11) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.444(11) . ? C23 C24 1.390(11) . ? C24 C25 1.388(12) . ? C24 H24A 0.9300 . ? C25 C26 1.379(13) . ? C25 H25A 0.9300 . ? C26 C27 1.377(12) . ? C26 H26A 0.9300 . ? C27 H27A 0.9300 . ? C28 C29 1.507(11) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.387(12) . ? C30 C31 1.376(13) . ? C30 H30A 0.9300 . ? C31 C32 1.383(14) . ? C31 H31A 0.9300 . ? C32 C33 1.389(12) . ? C32 H32A 0.9300 . ? C33 H33A 0.9300 . ? C34 C35 1.510(11) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.361(11) . ? C36 C37 1.385(12) . ? C36 H36A 0.9300 . ? C37 C38 1.384(12) . ? C37 H37A 0.9300 . ? C38 C39 1.369(12) . ? C38 H38A 0.9300 . ? C39 H39A 0.9300 . ? C40 C41 1.540(11) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? P1 F5 1.588(6) . ? P1 F4 1.593(6) . ? P1 F6 1.595(6) . ? P1 F3 1.596(6) . ? P1 F2 1.597(6) . ? P1 F1 1.609(6) . ? 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 Ru1 N5 94.3(3) . . ? N1 Ru1 N6 172.1(3) . . ? N5 Ru1 N6 78.3(3) . . ? N1 Ru1 N7 94.3(2) . . ? N5 Ru1 N7 82.0(2) . . ? N6 Ru1 N7 81.9(3) . . ? N1 Ru1 N2 78.9(2) . . ? N5 Ru1 N2 170.4(2) . . ? N6 Ru1 N2 108.1(2) . . ? N7 Ru1 N2 91.7(2) . . ? N1 Ru1 Cl1 88.87(17) . . ? N5 Ru1 Cl1 95.33(18) . . ? N6 Ru1 Cl1 94.70(19) . . ? N7 Ru1 Cl1 176.00(19) . . ? N2 Ru1 Cl1 91.27(17) . . ? C5 N1 C1 117.7(7) . . ? C5 N1 Ru1 125.6(6) . . ? C1 N1 Ru1 116.7(5) . . ? N1 C1 C2 122.3(7) . . ? N1 C1 C6 113.5(7) . . ? C2 C1 C6 124.3(7) . . ? N4 Ru2 N8 95.7(3) . . ? N4 Ru2 N9 173.7(3) . . ? N8 Ru2 N9 79.2(3) . . ? N4 Ru2 N3 79.0(2) . . ? N8 Ru2 N3 173.1(3) . . ? N9 Ru2 N3 105.7(2) . . ? N4 Ru2 N10 95.0(3) . . ? N8 Ru2 N10 82.6(2) . . ? N9 Ru2 N10 80.6(3) . . ? N3 Ru2 N10 93.3(2) . . ? N4 Ru2 Cl2 88.66(18) . . ? N8 Ru2 Cl2 94.28(19) . . ? N9 Ru2 Cl2 95.50(19) . . ? N3 Ru2 Cl2 90.11(17) . . ? N10 Ru2 Cl2 175.40(18) . . ? C6 N2 N3 108.3(6) . . ? C6 N2 Ru1 111.6(5) . . ? N3 N2 Ru1 138.5(5) . . ? C3 C2 C1 118.6(8) . . ? C3 C2 H2A 120.7 . . ? C1 C2 H2A 120.7 . . ? N2 N3 C22 107.2(6) . . ? N2 N3 Ru2 140.3(5) . . ? C22 N3 Ru2 112.0(5) . . ? C2 C3 C4 119.7(8) . . ? C2 C3 H3A 120.1 . . ? C4 C3 H3A 120.1 . . ? C27 N4 C23 118.5(7) . . ? C27 N4 Ru2 125.0(6) . . ? C23 N4 Ru2 116.4(5) . . ? C5 C4 C3 118.4(8) . . ? C5 C4 H4A 120.8 . . ? C3 C4 H4A 120.8 . . ? C8 N5 C12 118.5(7) . . ? C8 N5 Ru1 126.7(5) . . ? C12 N5 Ru1 114.0(5) . . ? N1 C5 C4 123.3(8) . . ? N1 C5 H5A 118.3 . . ? C4 C5 H5A 118.3 . . ? C14 N6 C18 117.9(7) . . ? C14 N6 Ru1 123.7(5) . . ? C18 N6 Ru1 112.8(5) . . ? N2 C6 C7 110.3(7) . . ? N2 C6 C1 118.6(7) . . ? C7 C6 C1 131.1(7) . . ? C13 N7 C19 112.0(6) . . ? C13 N7 C20 107.8(6) . . ? C19 N7 C20 108.7(6) . . ? C13 N7 Ru1 106.8(4) . . ? C19 N7 Ru1 105.8(5) . . ? C20 N7 Ru1 115.8(5) . . ? C22 C7 C6 104.4(7) . . ? C22 C7 H7A 127.8 . . ? C6 C7 H7A 127.8 . . ? N5 C8 C9 122.7(8) . . ? N5 C8 H8A 118.7 . . ? C9 C8 H8A 118.7 . . ? C29 N8 C33 118.3(7) . . ? C29 N8 Ru2 114.1(5) . . ? C33 N8 Ru2 126.5(6) . . ? C39 N9 C35 117.5(7) . . ? C39 N9 Ru2 124.3(5) . . ? C35 N9 Ru2 114.1(5) . . ? C10 C9 C8 118.5(8) . . ? C10 C9 H9A 120.7 . . ? C8 C9 H9A 120.7 . . ? C9 C10 C11 119.3(8) . . ? C9 C10 H10A 120.4 . . ? C11 C10 H10A 120.4 . . ? C28 N10 C40 109.3(6) . . ? C28 N10 C34 111.2(6) . . ? C40 N10 C34 108.7(6) . . ? C28 N10 Ru2 107.9(5) . . ? C40 N10 Ru2 115.2(5) . . ? C34 N10 Ru2 104.5(4) . . ? C12 C11 C10 119.1(8) . . ? C12 C11 H11A 120.5 . . ? C10 C11 H11A 120.5 . . ? N5 C12 C11 122.0(7) . . ? N5 C12 C13 115.8(7) . . ? C11 C12 C13 122.0(7) . . ? C12 C13 N7 112.5(6) . . ? C12 C13 H13A 109.1 . . ? N7 C13 H13A 109.1 . . ? C12 C13 H13B 109.1 . . ? N7 C13 H13B 109.1 . . ? H13A C13 H13B 107.8 . . ? N6 C14 C15 122.9(8) . . ? N6 C14 H14A 118.5 . . ? C15 C14 H14A 118.5 . . ? C14 C15 C16 118.9(8) . . ? C14 C15 H15A 120.5 . . ? C16 C15 H15A 120.5 . . ? C17 C16 C15 118.6(8) . . ? C17 C16 H16A 120.7 . . ? C15 C16 H16A 120.7 . . ? C16 C17 C18 120.0(8) . . ? C16 C17 H17A 120.0 . . ? C18 C17 H17A 120.0 . . ? N6 C18 C17 121.6(8) . . ? N6 C18 C19 114.1(7) . . ? C17 C18 C19 124.3(7) . . ? C18 C19 N7 109.8(6) . . ? C18 C19 H19A 109.7 . . ? N7 C19 H19A 109.7 . . ? C18 C19 H19B 109.7 . . ? N7 C19 H19B 109.7 . . ? H19A C19 H19B 108.2 . . ? N7 C20 C21 115.5(7) . . ? N7 C20 H20A 108.4 . . ? C21 C20 H20A 108.4 . . ? N7 C20 H20B 108.4 . . ? C21 C20 H20B 108.4 . . ? H20A C20 H20B 107.5 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N3 C22 C7 109.9(7) . . ? N3 C22 C23 118.3(7) . . ? C7 C22 C23 131.8(7) . . ? N4 C23 C24 121.9(7) . . ? N4 C23 C22 114.0(7) . . ? C24 C23 C22 124.1(7) . . ? C25 C24 C23 119.2(8) . . ? C25 C24 H24A 120.4 . . ? C23 C24 H24A 120.4 . . ? C26 C25 C24 118.4(8) . . ? C26 C25 H25A 120.8 . . ? C24 C25 H25A 120.8 . . ? C27 C26 C25 120.9(8) . . ? C27 C26 H26A 119.6 . . ? C25 C26 H26A 119.6 . . ? N4 C27 C26 121.2(8) . . ? N4 C27 H27A 119.4 . . ? C26 C27 H27A 119.4 . . ? N10 C28 C29 113.6(7) . . ? N10 C28 H28A 108.8 . . ? C29 C28 H28A 108.8 . . ? N10 C28 H28B 108.8 . . ? C29 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? N8 C29 C30 121.6(8) . . ? N8 C29 C28 116.3(7) . . ? C30 C29 C28 122.0(8) . . ? C31 C30 C29 119.8(9) . . ? C31 C30 H30A 120.1 . . ? C29 C30 H30A 120.1 . . ? C30 C31 C32 119.0(8) . . ? C30 C31 H31A 120.5 . . ? C32 C31 H31A 120.5 . . ? C31 C32 C33 118.4(8) . . ? C31 C32 H32A 120.8 . . ? C33 C32 H32A 120.8 . . ? N8 C33 C32 122.7(8) . . ? N8 C33 H33A 118.6 . . ? C32 C33 H33A 118.6 . . ? N10 C34 C35 108.3(6) . . ? N10 C34 H34A 110.0 . . ? C35 C34 H34A 110.0 . . ? N10 C34 H34B 110.0 . . ? C35 C34 H34B 110.0 . . ? H34A C34 H34B 108.4 . . ? N9 C35 C36 122.3(8) . . ? N9 C35 C34 113.3(7) . . ? C36 C35 C34 124.4(7) . . ? C35 C36 C37 120.3(8) . . ? C35 C36 H36A 119.8 . . ? C37 C36 H36A 119.9 . . ? C38 C37 C36 117.5(8) . . ? C38 C37 H37A 121.3 . . ? C36 C37 H37A 121.3 . . ? C39 C38 C37 120.0(8) . . ? C39 C38 H38A 120.0 . . ? C37 C38 H38A 120.0 . . ? N9 C39 C38 122.4(7) . . ? N9 C39 H39A 118.8 . . ? C38 C39 H39A 118.8 . . ? N10 C40 C41 115.1(7) . . ? N10 C40 H40A 108.5 . . ? C41 C40 H40A 108.5 . . ? N10 C40 H40B 108.5 . . ? C41 C40 H40B 108.5 . . ? H40A C40 H40B 107.5 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? F5 P1 F4 90.3(3) . . ? F5 P1 F6 90.8(4) . . ? F4 P1 F6 89.9(3) . . ? F5 P1 F3 89.5(4) . . ? F4 P1 F3 179.2(4) . . ? F6 P1 F3 90.9(3) . . ? F5 P1 F2 179.3(4) . . ? F4 P1 F2 89.5(4) . . ? F6 P1 F2 89.9(3) . . ? F3 P1 F2 90.6(4) . . ? F5 P1 F1 89.3(3) . . ? F4 P1 F1 90.5(3) . . ? F6 P1 F1 179.6(4) . . ? F3 P1 F1 88.7(3) . . ? F2 P1 F1 90.0(3) . . ? 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 N5 Ru1 N1 C5 -12.4(6) . . . . ? N6 Ru1 N1 C5 -34(2) . . . . ? N7 Ru1 N1 C5 -94.7(6) . . . . ? N2 Ru1 N1 C5 174.4(6) . . . . ? Cl1 Ru1 N1 C5 82.9(6) . . . . ? N5 Ru1 N1 C1 169.9(5) . . . . ? N6 Ru1 N1 C1 148.2(17) . . . . ? N7 Ru1 N1 C1 87.6(5) . . . . ? N2 Ru1 N1 C1 -3.4(5) . . . . ? Cl1 Ru1 N1 C1 -94.9(5) . . . . ? C5 N1 C1 C2 0.6(11) . . . . ? Ru1 N1 C1 C2 178.5(6) . . . . ? C5 N1 C1 C6 -178.8(6) . . . . ? Ru1 N1 C1 C6 -0.8(8) . . . . ? N1 Ru1 N2 C6 7.1(5) . . . . ? N5 Ru1 N2 C6 -38.0(16) . . . . ? N6 Ru1 N2 C6 -168.9(5) . . . . ? N7 Ru1 N2 C6 -86.9(5) . . . . ? Cl1 Ru1 N2 C6 95.7(5) . . . . ? N1 Ru1 N2 N3 170.5(7) . . . . ? N5 Ru1 N2 N3 125.4(13) . . . . ? N6 Ru1 N2 N3 -5.6(8) . . . . ? N7 Ru1 N2 N3 76.4(7) . . . . ? Cl1 Ru1 N2 N3 -100.9(7) . . . . ? N1 C1 C2 C3 -1.4(11) . . . . ? C6 C1 C2 C3 177.9(7) . . . . ? C6 N2 N3 C22 1.0(8) . . . . ? Ru1 N2 N3 C22 -162.7(6) . . . . ? C6 N2 N3 Ru2 -168.9(6) . . . . ? Ru1 N2 N3 Ru2 27.4(12) . . . . ? N4 Ru2 N3 N2 173.3(8) . . . . ? N8 Ru2 N3 N2 132.4(19) . . . . ? N9 Ru2 N3 N2 -2.3(8) . . . . ? N10 Ru2 N3 N2 78.8(7) . . . . ? Cl2 Ru2 N3 N2 -98.0(7) . . . . ? N4 Ru2 N3 C22 3.7(5) . . . . ? N8 Ru2 N3 C22 -37(2) . . . . ? N9 Ru2 N3 C22 -172.0(5) . . . . ? N10 Ru2 N3 C22 -90.8(5) . . . . ? Cl2 Ru2 N3 C22 92.3(5) . . . . ? C1 C2 C3 C4 1.8(11) . . . . ? N8 Ru2 N4 C27 -7.0(6) . . . . ? N9 Ru2 N4 C27 -44(2) . . . . ? N3 Ru2 N4 C27 177.6(7) . . . . ? N10 Ru2 N4 C27 -90.1(6) . . . . ? Cl2 Ru2 N4 C27 87.2(6) . . . . ? N8 Ru2 N4 C23 174.4(5) . . . . ? N9 Ru2 N4 C23 137(2) . . . . ? N3 Ru2 N4 C23 -1.0(5) . . . . ? N10 Ru2 N4 C23 91.3(5) . . . . ? Cl2 Ru2 N4 C23 -91.4(5) . . . . ? C2 C3 C4 C5 -1.5(12) . . . . ? N1 Ru1 N5 C8 100.6(7) . . . . ? N6 Ru1 N5 C8 -82.4(7) . . . . ? N7 Ru1 N5 C8 -165.7(7) . . . . ? N2 Ru1 N5 C8 144.8(12) . . . . ? Cl1 Ru1 N5 C8 11.3(6) . . . . ? N1 Ru1 N5 C12 -89.8(5) . . . . ? N6 Ru1 N5 C12 87.2(5) . . . . ? N7 Ru1 N5 C12 3.9(5) . . . . ? N2 Ru1 N5 C12 -45.6(16) . . . . ? Cl1 Ru1 N5 C12 -179.1(5) . . . . ? C1 N1 C5 C4 -0.3(11) . . . . ? Ru1 N1 C5 C4 -178.0(6) . . . . ? C3 C4 C5 N1 0.8(12) . . . . ? N1 Ru1 N6 C14 92.9(19) . . . . ? N5 Ru1 N6 C14 70.8(7) . . . . ? N7 Ru1 N6 C14 154.3(7) . . . . ? N2 Ru1 N6 C14 -116.6(6) . . . . ? Cl1 Ru1 N6 C14 -23.7(6) . . . . ? N1 Ru1 N6 C18 -60(2) . . . . ? N5 Ru1 N6 C18 -82.4(5) . . . . ? N7 Ru1 N6 C18 1.1(5) . . . . ? N2 Ru1 N6 C18 90.2(6) . . . . ? Cl1 Ru1 N6 C18 -176.9(5) . . . . ? N3 N2 C6 C7 -0.5(8) . . . . ? Ru1 N2 C6 C7 168.0(5) . . . . ? N3 N2 C6 C1 -178.6(6) . . . . ? Ru1 N2 C6 C1 -10.1(8) . . . . ? N1 C1 C6 N2 7.6(10) . . . . ? C2 C1 C6 N2 -171.7(7) . . . . ? N1 C1 C6 C7 -170.0(8) . . . . ? C2 C1 C6 C7 10.7(13) . . . . ? N1 Ru1 N7 C13 74.5(5) . . . . ? N5 Ru1 N7 C13 -19.2(5) . . . . ? N6 Ru1 N7 C13 -98.5(5) . . . . ? N2 Ru1 N7 C13 153.5(5) . . . . ? Cl1 Ru1 N7 C13 -68(3) . . . . ? N1 Ru1 N7 C19 -166.0(5) . . . . ? N5 Ru1 N7 C19 100.3(5) . . . . ? N6 Ru1 N7 C19 21.0(5) . . . . ? N2 Ru1 N7 C19 -87.0(5) . . . . ? Cl1 Ru1 N7 C19 52(3) . . . . ? N1 Ru1 N7 C20 -45.5(5) . . . . ? N5 Ru1 N7 C20 -139.2(5) . . . . ? N6 Ru1 N7 C20 141.5(5) . . . . ? N2 Ru1 N7 C20 33.5(5) . . . . ? Cl1 Ru1 N7 C20 172(2) . . . . ? N2 C6 C7 C22 -0.2(8) . . . . ? C1 C6 C7 C22 177.6(8) . . . . ? C12 N5 C8 C9 0.5(12) . . . . ? Ru1 N5 C8 C9 169.7(6) . . . . ? N4 Ru2 N8 C29 -98.3(6) . . . . ? N9 Ru2 N8 C29 77.9(6) . . . . ? N3 Ru2 N8 C29 -58(2) . . . . ? N10 Ru2 N8 C29 -3.9(6) . . . . ? Cl2 Ru2 N8 C29 172.7(6) . . . . ? N4 Ru2 N8 C33 94.1(7) . . . . ? N9 Ru2 N8 C33 -89.8(7) . . . . ? N3 Ru2 N8 C33 134.3(19) . . . . ? N10 Ru2 N8 C33 -171.6(7) . . . . ? Cl2 Ru2 N8 C33 5.0(7) . . . . ? N4 Ru2 N9 C39 104(2) . . . . ? N8 Ru2 N9 C39 66.6(6) . . . . ? N3 Ru2 N9 C39 -118.4(6) . . . . ? N10 Ru2 N9 C39 150.8(6) . . . . ? Cl2 Ru2 N9 C39 -26.7(6) . . . . ? N4 Ru2 N9 C35 -52(2) . . . . ? N8 Ru2 N9 C35 -89.8(6) . . . . ? N3 Ru2 N9 C35 85.2(6) . . . . ? N10 Ru2 N9 C35 -5.6(5) . . . . ? Cl2 Ru2 N9 C35 176.8(5) . . . . ? N5 C8 C9 C10 -0.6(13) . . . . ? C8 C9 C10 C11 0.6(13) . . . . ? N4 Ru2 N10 C28 85.0(5) . . . . ? N8 Ru2 N10 C28 -10.2(5) . . . . ? N9 Ru2 N10 C28 -90.4(5) . . . . ? N3 Ru2 N10 C28 164.2(5) . . . . ? Cl2 Ru2 N10 C28 -58(2) . . . . ? N4 Ru2 N10 C40 -37.4(6) . . . . ? N8 Ru2 N10 C40 -132.5(6) . . . . ? N9 Ru2 N10 C40 147.2(6) . . . . ? N3 Ru2 N10 C40 41.9(5) . . . . ? Cl2 Ru2 N10 C40 179(100) . . . . ? N4 Ru2 N10 C34 -156.6(5) . . . . ? N8 Ru2 N10 C34 108.3(5) . . . . ? N9 Ru2 N10 C34 28.0(5) . . . . ? N3 Ru2 N10 C34 -77.3(5) . . . . ? Cl2 Ru2 N10 C34 60(2) . . . . ? C9 C10 C11 C12 -0.5(13) . . . . ? C8 N5 C12 C11 -0.3(11) . . . . ? Ru1 N5 C12 C11 -170.8(6) . . . . ? C8 N5 C12 C13 -176.2(7) . . . . ? Ru1 N5 C12 C13 13.3(8) . . . . ? C10 C11 C12 N5 0.3(12) . . . . ? C10 C11 C12 C13 175.9(8) . . . . ? N5 C12 C13 N7 -30.9(9) . . . . ? C11 C12 C13 N7 153.2(7) . . . . ? C19 N7 C13 C12 -84.0(8) . . . . ? C20 N7 C13 C12 156.4(6) . . . . ? Ru1 N7 C13 C12 31.4(7) . . . . ? C18 N6 C14 C15 1.0(12) . . . . ? Ru1 N6 C14 C15 -151.0(7) . . . . ? N6 C14 C15 C16 0.0(13) . . . . ? C14 C15 C16 C17 -0.7(13) . . . . ? C15 C16 C17 C18 0.3(12) . . . . ? C14 N6 C18 C17 -1.4(11) . . . . ? Ru1 N6 C18 C17 153.5(6) . . . . ? C14 N6 C18 C19 -179.2(7) . . . . ? Ru1 N6 C18 C19 -24.4(8) . . . . ? C16 C17 C18 N6 0.8(12) . . . . ? C16 C17 C18 C19 178.4(8) . . . . ? N6 C18 C19 N7 43.5(9) . . . . ? C17 C18 C19 N7 -134.3(8) . . . . ? C13 N7 C19 C18 77.1(8) . . . . ? C20 N7 C19 C18 -163.9(6) . . . . ? Ru1 N7 C19 C18 -38.9(7) . . . . ? C13 N7 C20 C21 53.8(8) . . . . ? C19 N7 C20 C21 -67.8(8) . . . . ? Ru1 N7 C20 C21 173.3(5) . . . . ? N2 N3 C22 C7 -1.2(8) . . . . ? Ru2 N3 C22 C7 171.9(5) . . . . ? N2 N3 C22 C23 -179.0(6) . . . . ? Ru2 N3 C22 C23 -5.9(8) . . . . ? C6 C7 C22 N3 0.9(8) . . . . ? C6 C7 C22 C23 178.3(8) . . . . ? C27 N4 C23 C24 1.3(11) . . . . ? Ru2 N4 C23 C24 179.9(6) . . . . ? C27 N4 C23 C22 179.6(7) . . . . ? Ru2 N4 C23 C22 -1.7(8) . . . . ? N3 C22 C23 N4 5.2(10) . . . . ? C7 C22 C23 N4 -172.0(8) . . . . ? N3 C22 C23 C24 -176.5(7) . . . . ? C7 C22 C23 C24 6.3(13) . . . . ? N4 C23 C24 C25 -0.6(12) . . . . ? C22 C23 C24 C25 -178.8(7) . . . . ? C23 C24 C25 C26 -0.1(12) . . . . ? C24 C25 C26 C27 0.1(12) . . . . ? C23 N4 C27 C26 -1.2(11) . . . . ? Ru2 N4 C27 C26 -179.8(6) . . . . ? C25 C26 C27 N4 0.5(13) . . . . ? C40 N10 C28 C29 147.7(7) . . . . ? C34 N10 C28 C29 -92.3(8) . . . . ? Ru2 N10 C28 C29 21.8(8) . . . . ? C33 N8 C29 C30 3.8(12) . . . . ? Ru2 N8 C29 C30 -164.9(7) . . . . ? C33 N8 C29 C28 -173.5(7) . . . . ? Ru2 N8 C29 C28 17.8(9) . . . . ? N10 C28 C29 N8 -27.3(11) . . . . ? N10 C28 C29 C30 155.4(8) . . . . ? N8 C29 C30 C31 -3.2(14) . . . . ? C28 C29 C30 C31 174.0(9) . . . . ? C29 C30 C31 C32 0.3(15) . . . . ? C30 C31 C32 C33 1.7(15) . . . . ? C29 N8 C33 C32 -1.7(12) . . . . ? Ru2 N8 C33 C32 165.5(7) . . . . ? C31 C32 C33 N8 -1.1(14) . . . . ? C28 N10 C34 C35 70.9(8) . . . . ? C40 N10 C34 C35 -168.7(6) . . . . ? Ru2 N10 C34 C35 -45.2(7) . . . . ? C39 N9 C35 C36 -0.2(11) . . . . ? Ru2 N9 C35 C36 158.0(7) . . . . ? C39 N9 C35 C34 -177.5(7) . . . . ? Ru2 N9 C35 C34 -19.4(8) . . . . ? N10 C34 C35 N9 44.4(9) . . . . ? N10 C34 C35 C36 -132.9(8) . . . . ? N9 C35 C36 C37 0.8(13) . . . . ? C34 C35 C36 C37 177.8(8) . . . . ? C35 C36 C37 C38 0.0(13) . . . . ? C36 C37 C38 C39 -1.5(13) . . . . ? C35 N9 C39 C38 -1.3(11) . . . . ? Ru2 N9 C39 C38 -157.0(6) . . . . ? C37 C38 C39 N9 2.2(12) . . . . ? C28 N10 C40 C41 58.6(9) . . . . ? C34 N10 C40 C41 -63.0(9) . . . . ? Ru2 N10 C40 C41 -179.8(6) . . . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 28.39 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 9.254 _refine_diff_density_min -1.395 _refine_diff_density_rms 0.210