Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_3jsc _database_code_depnum_ccdc_archive 'CCDC 271748' _audit_creation_method SHELXL-97 _chemical_name_systematic ; rac-9a ; _chemical_name_common rac-9a _chemical_melting_point ? _chemical_formula_moiety 'C53 H41 N12 Ru2, 3(F6 P), O' _chemical_formula_sum 'C53 H41 F18 N12 O P3 Ru2' _chemical_formula_weight 1499.03 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' 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M P3(1)21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'y, x, -z' 'x-y, -y, -z+2/3' '-x, -x+y, -z+1/3' _cell_length_a 14.0309(12) _cell_length_b 14.0309(12) _cell_length_c 54.000(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 9206(2) _cell_formula_units_Z 6 _cell_measurement_temperature 163(2) _cell_measurement_reflns_used 1887 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 14.74 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.622 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4476 _exptl_absorpt_coefficient_mu 0.674 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.842 _exptl_absorpt_correction_T_max 0.993 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 163(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 63993 _diffrn_reflns_av_R_equivalents 0.2491 _diffrn_reflns_av_sigmaI/netI 0.5069 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -64 _diffrn_reflns_limit_l_max 63 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 25.05 _reflns_number_total 10749 _reflns_number_gt 3315 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.02(4) _refine_ls_number_reflns 10749 _refine_ls_number_parameters 822 _refine_ls_number_restraints 782 _refine_ls_R_factor_all 0.1978 _refine_ls_R_factor_gt 0.0560 _refine_ls_wR_factor_ref 0.0849 _refine_ls_wR_factor_gt 0.0651 _refine_ls_goodness_of_fit_ref 0.605 _refine_ls_restrained_S_all 0.602 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.001 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 0.09560(7) 0.35078(7) 0.872969(17) 0.0335(3) Uani 1 1 d . . . Ru2 Ru 0.04117(7) 0.56753(7) 0.967019(17) 0.0335(3) Uani 1 1 d . . . N1 N 0.0487(7) 0.4284(6) 0.89867(14) 0.024(2) Uani 1 1 d U . . C2 C 0.0989(9) 0.4959(8) 0.91754(18) 0.026(3) Uani 1 1 d U . . H2A H 0.1766 0.5375 0.9194 0.031 Uiso 1 1 calc R . . N3 N 0.0291(7) 0.4988(6) 0.93331(14) 0.029(2) Uani 1 1 d U . . C4 C -0.0773(9) 0.4296(8) 0.9250(2) 0.031(3) Uani 1 1 d U . . C5 C -0.0676(8) 0.3818(8) 0.9023(2) 0.034(3) Uani 1 1 d U . . N1' N -0.0746(6) 0.2691(6) 0.86790(15) 0.032(2) Uani 1 1 d U . . C2' C -0.1329(9) 0.2987(9) 0.8831(2) 0.034(3) Uani 1 1 d U . . C3' C -0.2502(9) 0.2554(10) 0.8793(2) 0.063(4) Uani 1 1 d U . . H3'A H -0.2923 0.2735 0.8900 0.075 Uiso 1 1 calc R . . C4' C -0.2971(10) 0.1865(11) 0.8592(2) 0.080(4) Uani 1 1 d U . . H4'A H -0.3715 0.1639 0.8553 0.096 Uiso 1 1 calc R . . C5' C -0.2421(9) 0.1477(10) 0.84409(19) 0.067(4) Uani 1 1 d U . . H5'A H -0.2789 0.0933 0.8317 0.081 Uiso 1 1 calc R . . C6' C -0.1285(9) 0.1955(9) 0.84867(18) 0.046(3) Uani 1 1 d U . . H6'A H -0.0865 0.1765 0.8381 0.055 Uiso 1 1 calc R . . N1" N -0.1304(6) 0.4748(7) 0.96258(16) 0.028(2) Uani 1 1 d U . . C2" C -0.1635(10) 0.4189(9) 0.9411(2) 0.037(3) Uani 1 1 d U . . C3" C -0.2786(9) 0.3620(9) 0.9354(2) 0.050(3) Uani 1 1 d U . . H3"A H -0.3042 0.3244 0.9201 0.060 Uiso 1 1 calc R . . C4" C -0.3509(9) 0.3618(10) 0.9520(2) 0.055(4) Uani 1 1 d U . . H4"A H -0.4274 0.3214 0.9484 0.065 Uiso 1 1 calc R . . C5" C -0.3176(9) 0.4176(9) 0.9737(2) 0.044(3) Uani 1 1 d U . . H5"A H -0.3687 0.4197 0.9849 0.052 Uiso 1 1 calc R . . C6" C -0.2021(9) 0.4734(8) 0.97906(19) 0.037(3) Uani 1 1 d U . . H6"A H -0.1762 0.5098 0.9945 0.044 Uiso 1 1 calc R . . N11 N 0.1415(7) 0.2773(7) 0.84593(16) 0.036(2) Uani 1 1 d U . . C12 C 0.1607(9) 0.3219(9) 0.8230(2) 0.038(3) Uani 1 1 d U . . C13 C 0.1978(11) 0.2827(9) 0.8034(2) 0.063(3) Uani 1 1 d U . . H13A H 0.2089 0.3135 0.7872 0.075 Uiso 1 1 calc R . . C14 C 0.2173(10) 0.1972(10) 0.8085(2) 0.063(3) Uani 1 1 d U . . H14A H 0.2401 0.1675 0.7955 0.076 Uiso 1 1 calc R . . C15 C 0.2044(10) 0.1540(10) 0.8321(2) 0.062(4) Uani 1 1 d U . . H15A H 0.2222 0.0984 0.8356 0.074 Uiso 1 1 calc R . . C16 C 0.1642(9) 0.1948(8) 0.8506(2) 0.046(3) Uani 1 1 d U . . H16A H 0.1524 0.1643 0.8667 0.056 Uiso 1 1 calc R . . N21 N 0.1070(6) 0.4412(7) 0.84264(16) 0.033(2) Uani 1 1 d U . . C22 C 0.1347(9) 0.4094(8) 0.8205(2) 0.033(3) Uani 1 1 d U . . C23 C 0.1477(9) 0.4671(9) 0.7985(2) 0.048(3) Uani 1 1 d U . . H23A H 0.1720 0.4490 0.7838 0.057 Uiso 1 1 calc R . . C24 C 0.1242(10) 0.5512(10) 0.7990(2) 0.063(4) Uani 1 1 d U . . H24A H 0.1276 0.5885 0.7841 0.075 Uiso 1 1 calc R . . C25 C 0.0962(10) 0.5823(9) 0.8204(2) 0.059(3) Uani 1 1 d U . . H25A H 0.0828 0.6423 0.8206 0.070 Uiso 1 1 calc R . . C26 C 0.0876(8) 0.5265(8) 0.8415(2) 0.044(3) Uani 1 1 d U . . H26A H 0.0668 0.5482 0.8562 0.052 Uiso 1 1 calc R . . N31 N 0.2590(7) 0.4424(7) 0.88393(17) 0.042(3) Uani 1 1 d U . . C32 C 0.2857(9) 0.4124(10) 0.9054(2) 0.041(3) Uani 1 1 d U . . C33 C 0.3866(8) 0.4706(9) 0.9164(2) 0.047(3) Uani 1 1 d U . . H33A H 0.4049 0.4462 0.9311 0.057 Uiso 1 1 calc R . . C34 C 0.4624(10) 0.5704(10) 0.9043(2) 0.059(4) Uani 1 1 d U . . H34A H 0.5321 0.6169 0.9117 0.071 Uiso 1 1 calc R . . C35 C 0.4368(10) 0.6008(10) 0.8821(2) 0.061(4) Uani 1 1 d U . . H35A H 0.4906 0.6648 0.8737 0.074 Uiso 1 1 calc R . . C36 C 0.3330(10) 0.5382(9) 0.8721(2) 0.059(4) Uani 1 1 d U . . H36A H 0.3130 0.5607 0.8573 0.071 Uiso 1 1 calc R . . N41 N 0.0988(7) 0.2609(7) 0.90267(16) 0.037(3) Uani 1 1 d U . . C42 C 0.1973(9) 0.3063(9) 0.91598(19) 0.030(2) Uani 1 1 d U . . C43 C 0.2034(10) 0.2528(9) 0.93623(19) 0.045(3) Uani 1 1 d U . . H43A H 0.2712 0.2850 0.9450 0.054 Uiso 1 1 calc R . . C44 C 0.1198(10) 0.1566(9) 0.9449(2) 0.049(3) Uani 1 1 d U . . H44A H 0.1277 0.1229 0.9594 0.059 Uiso 1 1 calc R . . C45 C 0.0209(10) 0.1090(10) 0.9316(2) 0.050(3) Uani 1 1 d U . . H45A H -0.0401 0.0411 0.9368 0.060 Uiso 1 1 calc R . . C46 C 0.0135(9) 0.1624(9) 0.9106(2) 0.043(3) Uani 1 1 d U . . H46A H -0.0533 0.1294 0.9014 0.052 Uiso 1 1 calc R . . N51 N 0.0494(6) 0.6194(7) 1.00291(15) 0.033(2) Uani 1 1 d U . . C52 C 0.0580(8) 0.5544(9) 1.02043(19) 0.032(3) Uani 1 1 d U . . C53 C 0.0745(9) 0.5858(9) 1.04633(18) 0.048(3) Uani 1 1 d U . . H53A H 0.0828 0.5411 1.0583 0.058 Uiso 1 1 calc R . . C54 C 0.0778(9) 0.6816(10) 1.0530(2) 0.052(3) Uani 1 1 d U . . H54A H 0.0894 0.7039 1.0699 0.062 Uiso 1 1 calc R . . C55 C 0.0646(9) 0.7461(9) 1.0357(2) 0.058(3) Uani 1 1 d U . . H55A H 0.0647 0.8114 1.0404 0.069 Uiso 1 1 calc R . . C56 C 0.0510(9) 0.7121(10) 1.0108(2) 0.048(3) Uani 1 1 d U . . H56A H 0.0424 0.7568 0.9988 0.058 Uiso 1 1 calc R . . N61 N 0.0407(7) 0.4390(8) 0.98637(15) 0.034(2) Uani 1 1 d U . . C62 C 0.0496(8) 0.4540(10) 1.0115(2) 0.036(3) Uani 1 1 d U . . C63 C 0.0462(9) 0.3706(10) 1.0268(2) 0.059(3) Uani 1 1 d U . . H63A H 0.0564 0.3820 1.0442 0.071 Uiso 1 1 calc R . . C64 C 0.0277(9) 0.2712(10) 1.0165(2) 0.065(4) Uani 1 1 d U . . H64A H 0.0210 0.2134 1.0268 0.078 Uiso 1 1 calc R . . C65 C 0.0194(9) 0.2579(10) 0.9908(2) 0.058(3) Uani 1 1 d U . . H65A H 0.0109 0.1928 0.9833 0.069 Uiso 1 1 calc R . . C66 C 0.0241(9) 0.3445(9) 0.9761(2) 0.052(3) Uani 1 1 d U . . H66A H 0.0153 0.3353 0.9587 0.063 Uiso 1 1 calc R . . N71 N 0.2082(6) 0.6622(7) 0.96194(15) 0.032(2) Uani 1 1 d U . . C72 C 0.2395(9) 0.7470(10) 0.9462(2) 0.044(3) Uani 1 1 d U . . C73 C 0.3477(10) 0.8085(9) 0.9375(2) 0.057(3) Uani 1 1 d U . . H73A H 0.3708 0.8727 0.9278 0.069 Uiso 1 1 calc R . . C74 C 0.4220(10) 0.7702(9) 0.9440(2) 0.060(3) Uani 1 1 d U . . H74A H 0.4945 0.8066 0.9374 0.071 Uiso 1 1 calc R . . C75 C 0.3905(10) 0.6832(9) 0.9592(2) 0.051(3) Uani 1 1 d U . . H75A H 0.4396 0.6580 0.9637 0.061 Uiso 1 1 calc R . . C76 C 0.2824(9) 0.6317(9) 0.9681(2) 0.040(3) Uani 1 1 d U . . H76A H 0.2598 0.5715 0.9792 0.048 Uiso 1 1 calc R . . N81 N 0.0557(7) 0.7025(7) 0.94918(15) 0.034(2) Uani 1 1 d U . . C82 C 0.1551(10) 0.7783(9) 0.94059(19) 0.037(3) Uani 1 1 d U . . C83 C 0.1721(10) 0.8699(9) 0.92591(18) 0.054(3) Uani 1 1 d U . . H83A H 0.2423 0.9202 0.9192 0.065 Uiso 1 1 calc R . . C84 C 0.0794(11) 0.8821(10) 0.9218(2) 0.060(4) Uani 1 1 d U . . H84A H 0.0850 0.9394 0.9114 0.072 Uiso 1 1 calc R . . C85 C -0.0150(10) 0.8133(10) 0.9325(2) 0.051(3) Uani 1 1 d U . . H85A H -0.0756 0.8254 0.9309 0.061 Uiso 1 1 calc R . . C86 C -0.0269(9) 0.7266(9) 0.9455(2) 0.048(3) Uani 1 1 d U . . H86A H -0.0968 0.6789 0.9527 0.057 Uiso 1 1 calc R . . P1 P 0.3888(3) 0.1372(3) 0.89259(7) 0.0548(11) Uani 1 1 d U . . F11 F 0.3388(6) 0.1235(5) 0.91983(10) 0.082(2) Uani 1 1 d U . . F12 F 0.3612(5) 0.2330(5) 0.88659(10) 0.0621(18) Uani 1 1 d U . . F13 F 0.5060(5) 0.2302(6) 0.90238(14) 0.096(3) Uani 1 1 d U . . F14 F 0.2725(5) 0.0468(5) 0.88158(11) 0.074(2) Uani 1 1 d U . . F15 F 0.4413(5) 0.1537(6) 0.86603(12) 0.084(2) Uani 1 1 d U . . F16 F 0.4176(6) 0.0452(6) 0.89979(12) 0.092(2) Uani 1 1 d U . . P2 P -0.1400(3) 0.1199(3) 0.77337(8) 0.0639(12) Uani 1 1 d U . . F21 F -0.1232(11) 0.1787(9) 0.74984(16) 0.229(5) Uani 1 1 d U . . F22 F -0.1621(7) 0.0574(7) 0.79860(14) 0.133(3) Uani 1 1 d U . . F23 F -0.2185(8) 0.0090(6) 0.76095(18) 0.169(4) Uani 1 1 d U . . F24 F -0.0674(6) 0.2265(6) 0.78748(16) 0.139(3) Uani 1 1 d U . . F25 F -0.0428(6) 0.0944(6) 0.77010(15) 0.107(3) Uani 1 1 d U . . F26 F -0.2390(7) 0.1397(7) 0.77839(18) 0.160(4) Uani 1 1 d U . . P3 P 0.3839(3) 0.3839(3) 1.0000 0.0524(14) Uani 1 2 d SU . . F31 F 0.4977(6) 0.4977(6) 1.0000 0.104(4) Uani 1 2 d SU . . F32 F 0.2716(5) 0.2716(5) 1.0000 0.059(3) Uani 1 2 d SU . . F33 F 0.3315(5) 0.4401(5) 0.98311(12) 0.073(2) Uani 1 1 d U . . F34 F 0.4208(5) 0.3464(5) 0.97561(11) 0.062(2) Uani 1 1 d U . . P4 P -0.1140(4) 0.8860(4) 1.0000 0.0537(15) Uani 1 2 d SU . . F41 F 0.0084(5) 0.9205(6) 0.99246(15) 0.111(3) Uani 1 1 d U . . F42 F -0.1472(6) 0.7651(5) 0.99255(12) 0.082(2) Uani 1 1 d U . . F43 F -0.1360(6) 0.9109(6) 0.97313(13) 0.107(3) Uani 1 1 d U . . O1 O 0.104(3) 0.380(2) 0.7416(5) 0.075(10) Uani 0.25 1 d PU . . O2 O 0.6198(14) 0.6623(13) 0.9637(3) 0.111(7) Uani 0.50 1 d PU . . O3 O 0.358(3) -0.158(3) 0.8628(6) 0.113(14) Uani 0.25 1 d PU . . 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 0.0307(7) 0.0257(6) 0.0381(7) -0.0027(6) -0.0009(6) 0.0096(6) Ru2 0.0384(7) 0.0344(6) 0.0335(7) 0.0002(6) -0.0015(6) 0.0226(6) N1 0.033(5) 0.006(5) 0.036(5) -0.001(4) 0.004(4) 0.013(4) C2 0.032(6) 0.024(6) 0.028(7) -0.009(5) -0.004(5) 0.019(5) N3 0.034(5) 0.028(5) 0.029(6) -0.006(4) -0.001(4) 0.017(5) C4 0.030(5) 0.030(6) 0.043(7) -0.004(5) 0.001(5) 0.024(5) C5 0.032(5) 0.023(6) 0.034(6) 0.002(5) 0.005(5) 0.005(5) N1' 0.017(5) 0.022(5) 0.053(6) -0.006(4) 0.002(4) 0.006(4) C2' 0.023(5) 0.040(7) 0.042(7) -0.007(5) -0.002(5) 0.018(5) C3' 0.024(6) 0.100(9) 0.064(9) -0.037(7) -0.020(6) 0.031(7) C4' 0.029(7) 0.124(11) 0.065(10) -0.041(7) -0.015(6) 0.021(7) C5' 0.022(6) 0.088(9) 0.063(8) -0.036(7) -0.002(6) 0.006(7) C6' 0.036(6) 0.045(7) 0.052(7) -0.017(5) 0.002(6) 0.016(6) N1" 0.025(5) 0.026(5) 0.040(6) 0.002(5) -0.002(4) 0.018(5) C2" 0.039(5) 0.038(7) 0.034(7) -0.005(5) 0.014(5) 0.018(6) C3" 0.037(6) 0.065(8) 0.039(8) -0.013(6) 0.001(6) 0.018(7) C4" 0.026(6) 0.074(9) 0.051(9) 0.017(7) 0.009(6) 0.016(7) C5" 0.034(6) 0.055(8) 0.051(8) 0.009(6) 0.016(6) 0.030(6) C6" 0.040(6) 0.052(7) 0.029(7) -0.004(6) 0.006(5) 0.031(6) N11 0.053(6) 0.013(5) 0.040(6) 0.001(5) 0.009(5) 0.015(5) C12 0.065(7) 0.029(6) 0.021(6) -0.010(5) -0.016(6) 0.023(5) C13 0.115(9) 0.052(8) 0.040(6) -0.026(6) -0.024(7) 0.056(7) C14 0.094(8) 0.076(9) 0.049(7) -0.022(7) -0.007(8) 0.064(7) C15 0.080(8) 0.065(8) 0.067(9) -0.005(7) -0.001(8) 0.056(7) C16 0.074(8) 0.035(7) 0.033(7) 0.011(6) 0.006(7) 0.029(6) N21 0.023(5) 0.018(5) 0.040(5) -0.003(4) -0.001(4) -0.003(4) C22 0.034(6) 0.022(6) 0.039(7) 0.001(5) 0.003(6) 0.011(5) C23 0.042(7) 0.050(8) 0.053(7) 0.004(6) -0.003(7) 0.024(6) C24 0.091(9) 0.056(8) 0.044(7) 0.027(7) 0.005(7) 0.039(7) C25 0.084(9) 0.039(7) 0.057(9) -0.003(6) -0.005(8) 0.033(6) C26 0.052(7) 0.024(7) 0.044(7) -0.001(6) 0.003(7) 0.011(6) N31 0.057(6) 0.030(5) 0.045(6) -0.006(5) -0.003(5) 0.027(5) C32 0.037(6) 0.043(7) 0.039(7) 0.004(5) 0.003(6) 0.016(5) C33 0.040(6) 0.050(8) 0.055(8) 0.003(6) -0.003(6) 0.025(6) C34 0.043(7) 0.046(8) 0.071(9) -0.004(7) 0.001(7) 0.010(6) C35 0.056(8) 0.048(8) 0.067(10) 0.010(7) -0.003(7) 0.016(6) C36 0.077(9) 0.022(7) 0.067(8) -0.002(6) -0.009(7) 0.017(7) N41 0.030(5) 0.037(6) 0.046(6) 0.009(5) -0.003(5) 0.018(4) C42 0.040(6) 0.035(6) 0.032(7) -0.010(5) -0.005(5) 0.030(5) C43 0.060(7) 0.045(7) 0.040(7) 0.010(6) -0.008(6) 0.034(6) C44 0.072(9) 0.042(7) 0.047(8) 0.014(6) 0.010(6) 0.038(7) C45 0.062(7) 0.047(8) 0.035(9) 0.003(6) 0.019(6) 0.023(6) C46 0.026(6) 0.047(7) 0.056(8) 0.004(6) 0.016(6) 0.018(5) N51 0.028(5) 0.043(6) 0.030(6) -0.001(4) 0.006(5) 0.020(5) C52 0.024(6) 0.058(6) 0.023(6) -0.017(5) -0.014(6) 0.027(5) C53 0.062(8) 0.067(8) 0.019(5) 0.004(6) 0.021(6) 0.035(7) C54 0.047(7) 0.074(8) 0.041(7) -0.026(6) -0.017(7) 0.035(7) C55 0.067(7) 0.082(8) 0.053(8) -0.030(6) -0.021(8) 0.059(7) C56 0.065(7) 0.074(8) 0.034(7) -0.001(6) 0.000(7) 0.057(7) N61 0.041(5) 0.052(6) 0.032(5) 0.000(5) -0.002(5) 0.041(5) C62 0.031(6) 0.059(6) 0.039(6) 0.005(5) 0.015(6) 0.038(6) C63 0.061(8) 0.065(8) 0.048(7) 0.021(6) 0.004(7) 0.028(8) C64 0.067(8) 0.042(7) 0.074(8) 0.037(7) 0.018(8) 0.019(7) C65 0.049(7) 0.055(7) 0.074(8) 0.023(7) 0.009(8) 0.029(6) C66 0.065(7) 0.044(7) 0.053(7) 0.019(5) 0.041(7) 0.030(7) N71 0.030(5) 0.021(6) 0.041(6) 0.011(4) 0.003(5) 0.009(5) C72 0.038(6) 0.038(7) 0.049(8) 0.012(6) 0.009(6) 0.014(6) C73 0.047(7) 0.039(7) 0.075(9) 0.016(6) 0.017(7) 0.014(6) C74 0.036(7) 0.044(8) 0.082(9) -0.004(6) 0.015(7) 0.008(6) C75 0.034(6) 0.054(8) 0.062(9) 0.005(6) 0.003(7) 0.019(7) C76 0.038(7) 0.030(7) 0.051(8) -0.004(6) 0.000(6) 0.016(5) N81 0.042(6) 0.045(6) 0.025(6) 0.000(5) 0.007(5) 0.028(5) C82 0.054(6) 0.032(7) 0.031(7) 0.002(5) -0.001(6) 0.026(6) C83 0.070(7) 0.051(7) 0.021(7) 0.008(5) -0.015(6) 0.016(6) C84 0.090(9) 0.046(8) 0.048(9) 0.017(6) -0.012(8) 0.036(7) C85 0.074(8) 0.056(9) 0.038(9) 0.005(6) -0.009(7) 0.044(7) C86 0.060(7) 0.055(8) 0.042(8) 0.011(6) 0.015(6) 0.039(6) P1 0.044(2) 0.056(3) 0.063(3) 0.013(2) -0.001(2) 0.024(2) F11 0.096(6) 0.081(5) 0.058(4) 0.020(4) 0.018(4) 0.037(4) F12 0.040(4) 0.059(4) 0.084(5) 0.027(4) 0.014(4) 0.023(4) F13 0.051(4) 0.087(5) 0.119(6) 0.023(5) -0.038(4) 0.011(4) F14 0.058(4) 0.061(4) 0.075(5) 0.021(4) -0.011(4) 0.010(4) F15 0.089(5) 0.102(6) 0.078(5) 0.019(4) 0.025(4) 0.062(5) F16 0.100(6) 0.081(5) 0.118(6) 0.029(5) -0.001(5) 0.063(4) P2 0.091(3) 0.051(3) 0.067(3) -0.014(2) -0.032(3) 0.049(3) F21 0.452(16) 0.219(9) 0.094(6) 0.064(6) 0.012(7) 0.226(11) F22 0.162(9) 0.148(7) 0.105(6) 0.050(5) 0.039(6) 0.088(6) F23 0.188(8) 0.097(5) 0.280(9) -0.126(6) -0.173(8) 0.114(6) F24 0.127(6) 0.067(5) 0.239(8) -0.066(5) -0.123(6) 0.061(5) F25 0.072(5) 0.097(6) 0.150(8) -0.013(5) 0.018(5) 0.040(5) F26 0.115(6) 0.126(8) 0.293(10) -0.117(7) -0.097(7) 0.102(6) P3 0.048(2) 0.048(2) 0.057(4) -0.0060(17) 0.0060(17) 0.020(3) F31 0.068(4) 0.068(4) 0.132(10) -0.031(4) 0.031(4) 0.001(5) F32 0.039(4) 0.039(4) 0.085(8) -0.005(3) 0.005(3) 0.009(4) F33 0.106(5) 0.061(5) 0.082(6) 0.018(4) 0.016(4) 0.063(4) F34 0.036(4) 0.082(5) 0.066(5) -0.020(4) 0.007(4) 0.028(4) P4 0.055(3) 0.055(3) 0.066(4) 0.0005(16) -0.0005(16) 0.040(3) F41 0.036(4) 0.086(6) 0.199(8) 0.003(6) 0.004(5) 0.021(4) F42 0.095(6) 0.056(4) 0.090(6) -0.029(4) -0.002(5) 0.034(4) F43 0.122(7) 0.177(8) 0.072(6) 0.046(6) 0.026(5) 0.112(7) O1 0.076(13) 0.078(13) 0.075(13) -0.005(9) 0.018(9) 0.041(9) O2 0.086(10) 0.120(10) 0.116(10) 0.000(8) -0.010(8) 0.042(8) O3 0.126(17) 0.113(16) 0.107(17) -0.020(10) -0.013(10) 0.066(11) _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 N21 2.029(8) . ? Ru1 N41 2.055(8) . ? Ru1 N1 2.064(7) . ? Ru1 N11 2.067(8) . ? Ru1 N31 2.077(9) . ? Ru1 N1' 2.087(8) . ? Ru2 N3 2.027(8) . ? Ru2 N81 2.043(8) . ? Ru2 N51 2.053(8) . ? Ru2 N71 2.054(8) . ? Ru2 N61 2.081(8) . ? Ru2 N1" 2.101(8) . ? N1 C2 1.329(11) . ? N1 C5 1.437(11) . ? C2 N3 1.313(10) . ? C2 H2A 0.9500 . ? N3 C4 1.386(11) . ? C4 C2" 1.432(13) . ? C4 C5 1.436(12) . ? C5 C2' 1.487(13) . ? N1' C2' 1.362(11) . ? N1' C6' 1.390(11) . ? C2' C3' 1.456(13) . ? C3' C4' 1.381(14) . ? C3' H3'A 0.9500 . ? C4' C5' 1.406(13) . ? C4' H4'A 0.9500 . ? C5' C6' 1.408(13) . ? C5' H5'A 0.9500 . ? C6' H6'A 0.9500 . ? N1" C6" 1.336(11) . ? N1" C2" 1.348(12) . ? C2" C3" 1.432(13) . ? C3" C4" 1.354(13) . ? C3" H3"A 0.9500 . ? C4" C5" 1.356(13) . ? C4" H4"A 0.9500 . ? C5" C6" 1.433(12) . ? C5" H5"A 0.9500 . ? C6" H6"A 0.9500 . ? N11 C12 1.351(11) . ? N11 C16 1.369(11) . ? C12 C13 1.410(12) . ? C12 C22 1.452(13) . ? C13 C14 1.386(13) . ? C13 H13A 0.9500 . ? C14 C15 1.380(13) . ? C14 H14A 0.9500 . ? C15 C16 1.401(13) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? N21 C26 1.355(10) . ? N21 C22 1.397(12) . ? C22 C23 1.396(13) . ? C23 C24 1.375(13) . ? C23 H23A 0.9500 . ? C24 C25 1.361(13) . ? C24 H24A 0.9500 . ? C25 C26 1.350(12) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? N31 C32 1.349(12) . ? N31 C36 1.377(12) . ? C32 C33 1.368(12) . ? C32 C42 1.495(13) . ? C33 C34 1.424(13) . ? C33 H33A 0.9500 . ? C34 C35 1.381(14) . ? C34 H34A 0.9500 . ? C35 C36 1.380(14) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? N41 C46 1.367(12) . ? N41 C42 1.397(11) . ? C42 C43 1.353(12) . ? C43 C44 1.354(13) . ? C43 H43A 0.9500 . ? C44 C45 1.400(13) . ? C44 H44A 0.9500 . ? C45 C46 1.392(13) . ? C45 H45A 0.9500 . ? C46 H46A 0.9500 . ? N51 C56 1.360(12) . ? N51 C52 1.360(11) . ? C52 C62 1.438(13) . ? C52 C53 1.450(12) . ? C53 C54 1.371(13) . ? C53 H53A 0.9500 . ? C54 C55 1.377(13) . ? C54 H54A 0.9500 . ? C55 C56 1.406(12) . ? C55 H55A 0.9500 . ? C56 H56A 0.9500 . ? N61 C66 1.346(12) . ? N61 C62 1.368(11) . ? C62 C63 1.415(13) . ? C63 C64 1.402(14) . ? C63 H63A 0.9500 . ? C64 C65 1.397(14) . ? C64 H64A 0.9500 . ? C65 C66 1.423(13) . ? C65 H65A 0.9500 . ? C66 H66A 0.9500 . ? N71 C72 1.343(12) . ? N71 C76 1.351(11) . ? C72 C73 1.399(14) . ? C72 C82 1.487(14) . ? C73 C74 1.434(14) . ? C73 H73A 0.9500 . ? C74 C75 1.350(13) . ? C74 H74A 0.9500 . ? C75 C76 1.399(13) . ? C75 H75A 0.9500 . ? C76 H76A 0.9500 . ? N81 C82 1.345(12) . ? N81 C86 1.373(11) . ? C82 C83 1.424(13) . ? C83 C84 1.411(14) . ? C83 H83A 0.9500 . ? C84 C85 1.320(14) . ? C84 H84A 0.9500 . ? C85 C86 1.343(13) . ? C85 H85A 0.9500 . ? C86 H86A 0.9500 . ? P1 F15 1.575(6) . ? P1 F16 1.581(6) . ? P1 F13 1.594(7) . ? P1 F14 1.599(6) . ? P1 F11 1.600(6) . ? P1 F12 1.607(6) . ? P2 F21 1.468(8) . ? P2 F24 1.526(7) . ? P2 F23 1.541(7) . ? P2 F22 1.566(7) . ? P2 F26 1.569(8) . ? P2 F25 1.585(8) . ? P3 F32 1.575(9) . ? P3 F34 1.597(6) 4_557 ? P3 F34 1.597(6) . ? P3 F31 1.598(9) . ? P3 F33 1.604(6) 4_557 ? P3 F33 1.604(6) . ? P4 F43 1.559(7) 4_467 ? P4 F43 1.559(7) . ? P4 F42 1.570(6) 4_467 ? P4 F42 1.570(6) . ? P4 F41 1.586(7) 4_467 ? P4 F41 1.586(7) . ? 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 N21 Ru1 N41 174.3(4) . . ? N21 Ru1 N1 99.2(3) . . ? N41 Ru1 N1 84.8(3) . . ? N21 Ru1 N11 78.2(3) . . ? N41 Ru1 N11 97.9(3) . . ? N1 Ru1 N11 177.3(3) . . ? N21 Ru1 N31 97.2(3) . . ? N41 Ru1 N31 78.5(4) . . ? N1 Ru1 N31 91.5(3) . . ? N11 Ru1 N31 89.3(3) . . ? N21 Ru1 N1' 87.0(3) . . ? N41 Ru1 N1' 97.8(3) . . ? N1 Ru1 N1' 78.4(3) . . ? N11 Ru1 N1' 100.9(3) . . ? N31 Ru1 N1' 169.6(4) . . ? N3 Ru2 N81 87.9(3) . . ? N3 Ru2 N51 173.1(3) . . ? N81 Ru2 N51 98.9(3) . . ? N3 Ru2 N71 89.1(3) . . ? N81 Ru2 N71 77.6(4) . . ? N51 Ru2 N71 93.0(3) . . ? N3 Ru2 N61 94.3(3) . . ? N81 Ru2 N61 174.9(4) . . ? N51 Ru2 N61 78.9(3) . . ? N71 Ru2 N61 97.8(3) . . ? N3 Ru2 N1" 78.8(4) . . ? N81 Ru2 N1" 94.2(3) . . ? N51 Ru2 N1" 99.9(3) . . ? N71 Ru2 N1" 165.7(3) . . ? N61 Ru2 N1" 90.8(3) . . ? C2 N1 C5 107.1(8) . . ? C2 N1 Ru1 134.2(7) . . ? C5 N1 Ru1 116.3(7) . . ? N3 C2 N1 112.5(10) . . ? N3 C2 H2A 123.8 . . ? N1 C2 H2A 123.8 . . ? C2 N3 C4 109.2(9) . . ? C2 N3 Ru2 135.3(8) . . ? C4 N3 Ru2 115.3(7) . . ? N3 C4 C2" 115.9(11) . . ? N3 C4 C5 106.4(9) . . ? C2" C4 C5 137.6(11) . . ? C4 C5 N1 104.9(9) . . ? C4 C5 C2' 142.9(10) . . ? N1 C5 C2' 112.0(10) . . ? C2' N1' C6' 119.3(9) . . ? C2' N1' Ru1 116.8(7) . . ? C6' N1' Ru1 123.6(7) . . ? N1' C2' C3' 120.9(10) . . ? N1' C2' C5 115.6(10) . . ? C3' C2' C5 123.4(10) . . ? C4' C3' C2' 116.5(11) . . ? C4' C3' H3'A 121.7 . . ? C2' C3' H3'A 121.7 . . ? C3' C4' C5' 124.4(12) . . ? C3' C4' H4'A 117.8 . . ? C5' C4' H4'A 117.8 . . ? C4' C5' C6' 115.1(11) . . ? C4' C5' H5'A 122.5 . . ? C6' C5' H5'A 122.5 . . ? N1' C6' C5' 123.4(10) . . ? N1' C6' H6'A 118.3 . . ? C5' C6' H6'A 118.3 . . ? C6" N1" C2" 121.9(10) . . ? C6" N1" Ru2 123.7(8) . . ? C2" N1" Ru2 114.4(8) . . ? N1" C2" C4 115.6(11) . . ? N1" C2" C3" 118.2(11) . . ? C4 C2" C3" 126.0(12) . . ? C4" C3" C2" 119.7(12) . . ? C4" C3" H3"A 120.2 . . ? C2" C3" H3"A 120.2 . . ? C3" C4" C5" 122.0(12) . . ? C3" C4" H4"A 119.0 . . ? C5" C4" H4"A 119.0 . . ? C4" C5" C6" 117.3(11) . . ? C4" C5" H5"A 121.4 . . ? C6" C5" H5"A 121.4 . . ? N1" C6" C5" 120.8(10) . . ? N1" C6" H6"A 119.6 . . ? C5" C6" H6"A 119.6 . . ? C12 N11 C16 118.8(9) . . ? C12 N11 Ru1 117.1(7) . . ? C16 N11 Ru1 123.7(8) . . ? N11 C12 C13 122.4(10) . . ? N11 C12 C22 113.7(10) . . ? C13 C12 C22 123.8(11) . . ? C14 C13 C12 117.2(11) . . ? C14 C13 H13A 121.4 . . ? C12 C13 H13A 121.4 . . ? C15 C14 C13 121.7(12) . . ? C15 C14 H14A 119.1 . . ? C13 C14 H14A 119.1 . . ? C14 C15 C16 117.9(12) . . ? C14 C15 H15A 121.0 . . ? C16 C15 H15A 121.0 . . ? N11 C16 C15 121.7(11) . . ? N11 C16 H16A 119.1 . . ? C15 C16 H16A 119.1 . . ? C26 N21 C22 116.9(10) . . ? C26 N21 Ru1 127.1(8) . . ? C22 N21 Ru1 116.0(7) . . ? C23 C22 N21 121.3(10) . . ? C23 C22 C12 123.7(11) . . ? N21 C22 C12 114.6(11) . . ? C24 C23 C22 117.6(12) . . ? C24 C23 H23A 121.2 . . ? C22 C23 H23A 121.2 . . ? C25 C24 C23 121.6(13) . . ? C25 C24 H24A 119.2 . . ? C23 C24 H24A 119.2 . . ? C26 C25 C24 119.0(13) . . ? C26 C25 H25A 120.5 . . ? C24 C25 H25A 120.5 . . ? C25 C26 N21 123.6(11) . . ? C25 C26 H26A 118.2 . . ? N21 C26 H26A 118.2 . . ? C32 N31 C36 120.8(11) . . ? C32 N31 Ru1 116.4(8) . . ? C36 N31 Ru1 122.2(8) . . ? N31 C32 C33 123.6(12) . . ? N31 C32 C42 114.7(11) . . ? C33 C32 C42 121.7(12) . . ? C32 C33 C34 115.4(11) . . ? C32 C33 H33A 122.3 . . ? C34 C33 H33A 122.3 . . ? C35 C34 C33 121.4(12) . . ? C35 C34 H34A 119.3 . . ? C33 C34 H34A 119.3 . . ? C36 C35 C34 119.9(13) . . ? C36 C35 H35A 120.1 . . ? C34 C35 H35A 120.1 . . ? N31 C36 C35 118.7(12) . . ? N31 C36 H36A 120.6 . . ? C35 C36 H36A 120.6 . . ? C46 N41 C42 117.9(10) . . ? C46 N41 Ru1 125.9(8) . . ? C42 N41 Ru1 116.2(7) . . ? C43 C42 N41 119.1(11) . . ? C43 C42 C32 127.6(12) . . ? N41 C42 C32 113.4(10) . . ? C42 C43 C44 124.6(12) . . ? C42 C43 H43A 117.7 . . ? C44 C43 H43A 117.7 . . ? C43 C44 C45 117.1(12) . . ? C43 C44 H44A 121.4 . . ? C45 C44 H44A 121.4 . . ? C46 C45 C44 119.0(12) . . ? C46 C45 H45A 120.5 . . ? C44 C45 H45A 120.5 . . ? N41 C46 C45 122.3(12) . . ? N41 C46 H46A 118.8 . . ? C45 C46 H46A 118.8 . . ? C56 N51 C52 117.2(9) . . ? C56 N51 Ru2 127.4(8) . . ? C52 N51 Ru2 115.3(7) . . ? N51 C52 C62 115.6(10) . . ? N51 C52 C53 121.4(10) . . ? C62 C52 C53 123.0(11) . . ? C54 C53 C52 118.4(11) . . ? C54 C53 H53A 120.8 . . ? C52 C53 H53A 120.8 . . ? C53 C54 C55 121.0(12) . . ? C53 C54 H54A 119.5 . . ? C55 C54 H54A 119.5 . . ? C54 C55 C56 117.8(12) . . ? C54 C55 H55A 121.1 . . ? C56 C55 H55A 121.1 . . ? N51 C56 C55 124.1(11) . . ? N51 C56 H56A 118.0 . . ? C55 C56 H56A 118.0 . . ? C66 N61 C62 121.0(10) . . ? C66 N61 Ru2 124.9(8) . . ? C62 N61 Ru2 113.9(8) . . ? N61 C62 C63 119.5(11) . . ? N61 C62 C52 116.1(11) . . ? C63 C62 C52 124.4(11) . . ? C64 C63 C62 120.0(12) . . ? C64 C63 H63A 120.0 . . ? C62 C63 H63A 120.0 . . ? C65 C64 C63 119.5(12) . . ? C65 C64 H64A 120.3 . . ? C63 C64 H64A 120.3 . . ? C64 C65 C66 118.1(13) . . ? C64 C65 H65A 120.9 . . ? C66 C65 H65A 120.9 . . ? N61 C66 C65 121.7(12) . . ? N61 C66 H66A 119.2 . . ? C65 C66 H66A 119.2 . . ? C72 N71 C76 118.2(10) . . ? C72 N71 Ru2 114.8(7) . . ? C76 N71 Ru2 125.0(8) . . ? N71 C72 C73 122.2(11) . . ? N71 C72 C82 115.8(10) . . ? C73 C72 C82 121.8(11) . . ? C72 C73 C74 117.0(11) . . ? C72 C73 H73A 121.5 . . ? C74 C73 H73A 121.5 . . ? C75 C74 C73 121.1(12) . . ? C75 C74 H74A 119.4 . . ? C73 C74 H74A 119.4 . . ? C74 C75 C76 117.1(12) . . ? C74 C75 H75A 121.4 . . ? C76 C75 H75A 121.4 . . ? N71 C76 C75 124.1(11) . . ? N71 C76 H76A 118.0 . . ? C75 C76 H76A 118.0 . . ? C82 N81 C86 115.2(10) . . ? C82 N81 Ru2 118.6(8) . . ? C86 N81 Ru2 126.2(8) . . ? N81 C82 C83 123.0(11) . . ? N81 C82 C72 111.1(10) . . ? C83 C82 C72 125.6(12) . . ? C84 C83 C82 116.6(12) . . ? C84 C83 H83A 121.7 . . ? C82 C83 H83A 121.7 . . ? C85 C84 C83 119.5(13) . . ? C85 C84 H84A 120.3 . . ? C83 C84 H84A 120.3 . . ? C84 C85 C86 121.1(13) . . ? C84 C85 H85A 119.4 . . ? C86 C85 H85A 119.5 . . ? C85 C86 N81 124.0(12) . . ? C85 C86 H86A 118.0 . . ? N81 C86 H86A 118.0 . . ? F15 P1 F16 93.1(4) . . ? F15 P1 F13 88.1(4) . . ? F16 P1 F13 90.4(4) . . ? F15 P1 F14 89.7(4) . . ? F16 P1 F14 91.2(4) . . ? F13 P1 F14 177.4(4) . . ? F15 P1 F11 178.3(5) . . ? F16 P1 F11 87.3(4) . . ? F13 P1 F11 90.3(4) . . ? F14 P1 F11 91.9(4) . . ? F15 P1 F12 89.0(4) . . ? F16 P1 F12 177.3(4) . . ? F13 P1 F12 87.9(4) . . ? F14 P1 F12 90.6(4) . . ? F11 P1 F12 90.6(4) . . ? F21 P2 F24 92.4(6) . . ? F21 P2 F23 91.4(6) . . ? F24 P2 F23 175.6(6) . . ? F21 P2 F22 177.9(7) . . ? F24 P2 F22 87.9(5) . . ? F23 P2 F22 88.3(5) . . ? F21 P2 F26 87.7(6) . . ? F24 P2 F26 87.6(5) . . ? F23 P2 F26 90.3(5) . . ? F22 P2 F26 90.2(6) . . ? F21 P2 F25 96.6(6) . . ? F24 P2 F25 92.8(4) . . ? F23 P2 F25 89.1(5) . . ? F22 P2 F25 85.5(4) . . ? F26 P2 F25 175.7(6) . . ? F32 P3 F34 89.9(3) . 4_557 ? F32 P3 F34 89.9(3) . . ? F34 P3 F34 179.7(6) 4_557 . ? F32 P3 F31 180.0(7) . . ? F34 P3 F31 90.1(3) 4_557 . ? F34 P3 F31 90.1(3) . . ? F32 P3 F33 91.0(3) . 4_557 ? F34 P3 F33 89.8(3) 4_557 4_557 ? F34 P3 F33 90.2(3) . 4_557 ? F31 P3 F33 89.0(3) . 4_557 ? F32 P3 F33 91.0(3) . . ? F34 P3 F33 90.2(3) 4_557 . ? F34 P3 F33 89.8(3) . . ? F31 P3 F33 89.0(3) . . ? F33 P3 F33 178.1(6) 4_557 . ? F43 P4 F43 178.5(8) 4_467 . ? F43 P4 F42 91.1(4) 4_467 4_467 ? F43 P4 F42 89.9(4) . 4_467 ? F43 P4 F42 89.9(4) 4_467 . ? F43 P4 F42 91.1(4) . . ? F42 P4 F42 93.0(6) 4_467 . ? F43 P4 F41 89.9(4) 4_467 4_467 ? F43 P4 F41 89.1(4) . 4_467 ? F42 P4 F41 87.4(4) 4_467 4_467 ? F42 P4 F41 179.6(5) . 4_467 ? F43 P4 F41 89.1(4) 4_467 . ? F43 P4 F41 89.9(4) . . ? F42 P4 F41 179.6(5) 4_467 . ? F42 P4 F41 87.4(4) . . ? F41 P4 F41 92.2(6) 4_467 . ? 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 N21 Ru1 N1 C2 -107.6(9) . . . . ? N41 Ru1 N1 C2 68.3(9) . . . . ? N11 Ru1 N1 C2 -116(7) . . . . ? N31 Ru1 N1 C2 -10.0(9) . . . . ? N1' Ru1 N1 C2 167.4(10) . . . . ? N21 Ru1 N1 C5 92.7(7) . . . . ? N41 Ru1 N1 C5 -91.4(7) . . . . ? N11 Ru1 N1 C5 84(7) . . . . ? N31 Ru1 N1 C5 -169.8(7) . . . . ? N1' Ru1 N1 C5 7.6(7) . . . . ? C5 N1 C2 N3 0.4(11) . . . . ? Ru1 N1 C2 N3 -160.6(7) . . . . ? N1 C2 N3 C4 -0.5(12) . . . . ? N1 C2 N3 Ru2 172.9(6) . . . . ? N81 Ru2 N3 C2 91.5(10) . . . . ? N51 Ru2 N3 C2 -94(3) . . . . ? N71 Ru2 N3 C2 13.9(10) . . . . ? N61 Ru2 N3 C2 -83.9(10) . . . . ? N1" Ru2 N3 C2 -173.9(10) . . . . ? N81 Ru2 N3 C4 -95.4(7) . . . . ? N51 Ru2 N3 C4 79(3) . . . . ? N71 Ru2 N3 C4 -173.0(7) . . . . ? N61 Ru2 N3 C4 89.2(7) . . . . ? N1" Ru2 N3 C4 -0.8(7) . . . . ? C2 N3 C4 C2" 176.6(9) . . . . ? Ru2 N3 C4 C2" 1.7(12) . . . . ? C2 N3 C4 C5 0.4(11) . . . . ? Ru2 N3 C4 C5 -174.5(6) . . . . ? N3 C4 C5 N1 -0.1(10) . . . . ? C2" C4 C5 N1 -175.1(12) . . . . ? N3 C4 C5 C2' 173.8(13) . . . . ? C2" C4 C5 C2' -1(3) . . . . ? C2 N1 C5 C4 -0.2(10) . . . . ? Ru1 N1 C5 C4 164.8(6) . . . . ? C2 N1 C5 C2' -176.2(8) . . . . ? Ru1 N1 C5 C2' -11.3(11) . . . . ? N21 Ru1 N1' C2' -102.3(7) . . . . ? N41 Ru1 N1' C2' 80.7(7) . . . . ? N1 Ru1 N1' C2' -2.3(7) . . . . ? N11 Ru1 N1' C2' -179.7(7) . . . . ? N31 Ru1 N1' C2' 12(2) . . . . ? N21 Ru1 N1' C6' 71.3(8) . . . . ? N41 Ru1 N1' C6' -105.7(8) . . . . ? N1 Ru1 N1' C6' 171.3(8) . . . . ? N11 Ru1 N1' C6' -6.0(8) . . . . ? N31 Ru1 N1' C6' -174.2(16) . . . . ? C6' N1' C2' C3' -0.7(15) . . . . ? Ru1 N1' C2' C3' 173.2(8) . . . . ? C6' N1' C2' C5 -177.1(9) . . . . ? Ru1 N1' C2' C5 -3.2(12) . . . . ? C4 C5 C2' N1' -164.4(13) . . . . ? N1 C5 C2' N1' 9.3(13) . . . . ? C4 C5 C2' C3' 19(2) . . . . ? N1 C5 C2' C3' -167.0(10) . . . . ? N1' C2' C3' C4' -2.0(17) . . . . ? C5 C2' C3' C4' 174.1(11) . . . . ? C2' C3' C4' C5' 7(2) . . . . ? C3' C4' C5' C6' -8(2) . . . . ? C2' N1' C6' C5' -0.9(16) . . . . ? Ru1 N1' C6' C5' -174.4(9) . . . . ? C4' C5' C6' N1' 5.1(17) . . . . ? N3 Ru2 N1" C6" -177.9(9) . . . . ? N81 Ru2 N1" C6" -90.9(9) . . . . ? N51 Ru2 N1" C6" 8.9(9) . . . . ? N71 Ru2 N1" C6" -145.0(13) . . . . ? N61 Ru2 N1" C6" 87.8(8) . . . . ? N3 Ru2 N1" C2" -0.3(7) . . . . ? N81 Ru2 N1" C2" 86.7(8) . . . . ? N51 Ru2 N1" C2" -173.5(8) . . . . ? N71 Ru2 N1" C2" 32.7(17) . . . . ? N61 Ru2 N1" C2" -94.5(8) . . . . ? C6" N1" C2" C4 179.0(9) . . . . ? Ru2 N1" C2" C4 1.3(12) . . . . ? C6" N1" C2" C3" 3.5(16) . . . . ? Ru2 N1" C2" C3" -174.1(8) . . . . ? N3 C4 C2" N1" -2.0(15) . . . . ? C5 C4 C2" N1" 172.6(11) . . . . ? N3 C4 C2" C3" 173.0(10) . . . . ? C5 C4 C2" C3" -12(2) . . . . ? N1" C2" C3" C4" -2.7(18) . . . . ? C4 C2" C3" C4" -177.6(11) . . . . ? C2" C3" C4" C5" 2(2) . . . . ? C3" C4" C5" C6" -2.9(19) . . . . ? C2" N1" C6" C5" -4.1(16) . . . . ? Ru2 N1" C6" C5" 173.4(7) . . . . ? C4" C5" C6" N1" 3.6(16) . . . . ? N21 Ru1 N11 C12 2.5(8) . . . . ? N41 Ru1 N11 C12 -173.3(8) . . . . ? N1 Ru1 N11 C12 11(8) . . . . ? N31 Ru1 N11 C12 -95.0(8) . . . . ? N1' Ru1 N11 C12 87.1(8) . . . . ? N21 Ru1 N11 C16 175.5(9) . . . . ? N41 Ru1 N11 C16 -0.4(9) . . . . ? N1 Ru1 N11 C16 -176(7) . . . . ? N31 Ru1 N11 C16 78.0(9) . . . . ? N1' Ru1 N11 C16 -99.9(8) . . . . ? C16 N11 C12 C13 3.5(17) . . . . ? Ru1 N11 C12 C13 176.8(9) . . . . ? C16 N11 C12 C22 -179.3(9) . . . . ? Ru1 N11 C12 C22 -6.0(13) . . . . ? N11 C12 C13 C14 -1.8(19) . . . . ? C22 C12 C13 C14 -178.8(11) . . . . ? C12 C13 C14 C15 -2(2) . . . . ? C13 C14 C15 C16 4(2) . . . . ? C12 N11 C16 C15 -1.4(16) . . . . ? Ru1 N11 C16 C15 -174.3(8) . . . . ? C14 C15 C16 N11 -2.1(18) . . . . ? N41 Ru1 N21 C26 -134(3) . . . . ? N1 Ru1 N21 C26 -0.1(9) . . . . ? N11 Ru1 N21 C26 179.5(9) . . . . ? N31 Ru1 N21 C26 -92.8(9) . . . . ? N1' Ru1 N21 C26 77.7(9) . . . . ? N41 Ru1 N21 C22 48(4) . . . . ? N1 Ru1 N21 C22 -178.0(7) . . . . ? N11 Ru1 N21 C22 1.6(7) . . . . ? N31 Ru1 N21 C22 89.3(7) . . . . ? N1' Ru1 N21 C22 -100.2(7) . . . . ? C26 N21 C22 C23 3.6(15) . . . . ? Ru1 N21 C22 C23 -178.3(8) . . . . ? C26 N21 C22 C12 176.7(9) . . . . ? Ru1 N21 C22 C12 -5.2(12) . . . . ? N11 C12 C22 C23 -179.9(10) . . . . ? C13 C12 C22 C23 -2.7(19) . . . . ? N11 C12 C22 N21 7.2(15) . . . . ? C13 C12 C22 N21 -175.6(10) . . . . ? N21 C22 C23 C24 -4.9(17) . . . . ? C12 C22 C23 C24 -177.3(11) . . . . ? C22 C23 C24 C25 4.2(19) . . . . ? C23 C24 C25 C26 -2(2) . . . . ? C24 C25 C26 N21 1.0(19) . . . . ? C22 N21 C26 C25 -1.6(16) . . . . ? Ru1 N21 C26 C25 -179.4(9) . . . . ? N21 Ru1 N31 C32 175.6(8) . . . . ? N41 Ru1 N31 C32 -8.2(8) . . . . ? N1 Ru1 N31 C32 76.2(8) . . . . ? N11 Ru1 N31 C32 -106.4(8) . . . . ? N1' Ru1 N31 C32 62(2) . . . . ? N21 Ru1 N31 C36 4.9(9) . . . . ? N41 Ru1 N31 C36 -178.9(9) . . . . ? N1 Ru1 N31 C36 -94.6(8) . . . . ? N11 Ru1 N31 C36 82.8(9) . . . . ? N1' Ru1 N31 C36 -108.8(19) . . . . ? C36 N31 C32 C33 -2.4(18) . . . . ? Ru1 N31 C32 C33 -173.3(9) . . . . ? C36 N31 C32 C42 -179.7(9) . . . . ? Ru1 N31 C32 C42 9.5(13) . . . . ? N31 C32 C33 C34 3.1(18) . . . . ? C42 C32 C33 C34 -179.8(10) . . . . ? C32 C33 C34 C35 -4.3(18) . . . . ? C33 C34 C35 C36 5(2) . . . . ? C32 N31 C36 C35 2.6(17) . . . . ? Ru1 N31 C36 C35 172.9(9) . . . . ? C34 C35 C36 N31 -3.8(19) . . . . ? N21 Ru1 N41 C46 -134(3) . . . . ? N1 Ru1 N41 C46 92.0(9) . . . . ? N11 Ru1 N41 C46 -87.8(9) . . . . ? N31 Ru1 N41 C46 -175.5(9) . . . . ? N1' Ru1 N41 C46 14.4(9) . . . . ? N21 Ru1 N41 C42 47(4) . . . . ? N1 Ru1 N41 C42 -87.2(7) . . . . ? N11 Ru1 N41 C42 93.0(7) . . . . ? N31 Ru1 N41 C42 5.3(7) . . . . ? N1' Ru1 N41 C42 -164.8(7) . . . . ? C46 N41 C42 C43 -1.4(15) . . . . ? Ru1 N41 C42 C43 177.9(7) . . . . ? C46 N41 C42 C32 178.6(9) . . . . ? Ru1 N41 C42 C32 -2.1(11) . . . . ? N31 C32 C42 C43 175.2(10) . . . . ? C33 C32 C42 C43 -2.1(19) . . . . ? N31 C32 C42 N41 -4.8(14) . . . . ? C33 C32 C42 N41 177.9(10) . . . . ? N41 C42 C43 C44 -0.2(17) . . . . ? C32 C42 C43 C44 179.8(11) . . . . ? C42 C43 C44 C45 1.2(18) . . . . ? C43 C44 C45 C46 -0.6(17) . . . . ? C42 N41 C46 C45 2.0(16) . . . . ? Ru1 N41 C46 C45 -177.2(8) . . . . ? C44 C45 C46 N41 -1.0(17) . . . . ? N3 Ru2 N51 C56 -167(3) . . . . ? N81 Ru2 N51 C56 6.6(9) . . . . ? N71 Ru2 N51 C56 84.5(9) . . . . ? N61 Ru2 N51 C56 -178.2(9) . . . . ? N1" Ru2 N51 C56 -89.3(9) . . . . ? N3 Ru2 N51 C52 15(3) . . . . ? N81 Ru2 N51 C52 -171.0(7) . . . . ? N71 Ru2 N51 C52 -93.2(8) . . . . ? N61 Ru2 N51 C52 4.2(7) . . . . ? N1" Ru2 N51 C52 93.1(7) . . . . ? C56 N51 C52 C62 176.6(9) . . . . ? Ru2 N51 C52 C62 -5.5(12) . . . . ? C56 N51 C52 C53 -3.5(15) . . . . ? Ru2 N51 C52 C53 174.4(8) . . . . ? N51 C52 C53 C54 2.1(16) . . . . ? C62 C52 C53 C54 -178.0(10) . . . . ? C52 C53 C54 C55 0.7(18) . . . . ? C53 C54 C55 C56 -1.9(18) . . . . ? C52 N51 C56 C55 2.3(16) . . . . ? Ru2 N51 C56 C55 -175.3(8) . . . . ? C54 C55 C56 N51 0.4(18) . . . . ? N3 Ru2 N61 C66 -6.2(9) . . . . ? N81 Ru2 N61 C66 -122(4) . . . . ? N51 Ru2 N61 C66 172.5(9) . . . . ? N71 Ru2 N61 C66 -95.9(9) . . . . ? N1" Ru2 N61 C66 72.6(9) . . . . ? N3 Ru2 N61 C62 179.1(7) . . . . ? N81 Ru2 N61 C62 64(4) . . . . ? N51 Ru2 N61 C62 -2.2(7) . . . . ? N71 Ru2 N61 C62 89.4(7) . . . . ? N1" Ru2 N61 C62 -102.1(7) . . . . ? C66 N61 C62 C63 2.8(15) . . . . ? Ru2 N61 C62 C63 177.6(8) . . . . ? C66 N61 C62 C52 -174.9(9) . . . . ? Ru2 N61 C62 C52 -0.1(11) . . . . ? N51 C52 C62 N61 3.7(14) . . . . ? C53 C52 C62 N61 -176.2(9) . . . . ? N51 C52 C62 C63 -173.9(10) . . . . ? C53 C52 C62 C63 6.2(17) . . . . ? N61 C62 C63 C64 -3.4(16) . . . . ? C52 C62 C63 C64 174.1(11) . . . . ? C62 C63 C64 C65 3.8(18) . . . . ? C63 C64 C65 C66 -3.4(18) . . . . ? C62 N61 C66 C65 -2.5(16) . . . . ? Ru2 N61 C66 C65 -176.8(8) . . . . ? C64 C65 C66 N61 2.8(17) . . . . ? N3 Ru2 N71 C72 75.6(8) . . . . ? N81 Ru2 N71 C72 -12.5(8) . . . . ? N51 Ru2 N71 C72 -110.9(9) . . . . ? N61 Ru2 N71 C72 169.8(8) . . . . ? N1" Ru2 N71 C72 43.3(18) . . . . ? N3 Ru2 N71 C76 -88.1(9) . . . . ? N81 Ru2 N71 C76 -176.2(10) . . . . ? N51 Ru2 N71 C76 85.3(9) . . . . ? N61 Ru2 N71 C76 6.1(10) . . . . ? N1" Ru2 N71 C76 -120.4(14) . . . . ? C76 N71 C72 C73 -4.3(18) . . . . ? Ru2 N71 C72 C73 -169.2(9) . . . . ? C76 N71 C72 C82 -178.7(10) . . . . ? Ru2 N71 C72 C82 16.4(13) . . . . ? N71 C72 C73 C74 6.4(19) . . . . ? C82 C72 C73 C74 -179.6(10) . . . . ? C72 C73 C74 C75 -4.5(19) . . . . ? C73 C74 C75 C76 0.8(19) . . . . ? C72 N71 C76 C75 0.2(18) . . . . ? Ru2 N71 C76 C75 163.4(8) . . . . ? C74 C75 C76 N71 1.5(18) . . . . ? N3 Ru2 N81 C82 -82.8(8) . . . . ? N51 Ru2 N81 C82 97.9(8) . . . . ? N71 Ru2 N81 C82 6.7(7) . . . . ? N61 Ru2 N81 C82 33(4) . . . . ? N1" Ru2 N81 C82 -161.4(8) . . . . ? N3 Ru2 N81 C86 99.3(9) . . . . ? N51 Ru2 N81 C86 -80.0(9) . . . . ? N71 Ru2 N81 C86 -171.2(9) . . . . ? N61 Ru2 N81 C86 -145(3) . . . . ? N1" Ru2 N81 C86 20.7(9) . . . . ? C86 N81 C82 C83 -8.0(15) . . . . ? Ru2 N81 C82 C83 173.9(8) . . . . ? C86 N81 C82 C72 177.8(9) . . . . ? Ru2 N81 C82 C72 -0.3(12) . . . . ? N71 C72 C82 N81 -10.6(15) . . . . ? C73 C72 C82 N81 175.0(11) . . . . ? N71 C72 C82 C83 175.4(10) . . . . ? C73 C72 C82 C83 1.0(19) . . . . ? N81 C82 C83 C84 3.7(17) . . . . ? C72 C82 C83 C84 177.1(11) . . . . ? C82 C83 C84 C85 3.4(19) . . . . ? C83 C84 C85 C86 -6(2) . . . . ? C84 C85 C86 N81 1(2) . . . . ? C82 N81 C86 C85 5.9(16) . . . . ? Ru2 N81 C86 C85 -176.2(8) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.466 _refine_diff_density_min -0.650 _refine_diff_density_rms 0.082 data_3jsh _database_code_depnum_ccdc_archive 'CCDC 271749' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 9meso ; _chemical_name_common 9meso _chemical_melting_point ? _chemical_formula_moiety ; 'C53 H41 N12 Ru2, 3(F6 P), 1.5(C7 H8), C2 H3 N' ; _chemical_formula_sum 'C65.50 H56 F18 N13 P3 Ru2' _chemical_formula_weight 1662.28 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' 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.585(6) _cell_length_b 13.339(7) _cell_length_c 22.104(12) _cell_angle_alpha 73.085(9) _cell_angle_beta 81.326(10) _cell_angle_gamma 62.856(9) _cell_volume 3159(3) _cell_formula_units_Z 2 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 5067 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 25.52 _exptl_crystal_description Block _exptl_crystal_colour red _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.748 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1670 _exptl_absorpt_coefficient_mu 0.664 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7283 _exptl_absorpt_correction_T_max 0.9427 _exptl_absorpt_process_details SADABS _exptl_special_details ; meso-9b ; _diffrn_ambient_temperature 93(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 22821 _diffrn_reflns_av_R_equivalents 0.0836 _diffrn_reflns_av_sigmaI/netI 0.1419 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 25.05 _reflns_number_total 10548 _reflns_number_gt 6017 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+86.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10548 _refine_ls_number_parameters 962 _refine_ls_number_restraints 648 _refine_ls_R_factor_all 0.1736 _refine_ls_R_factor_gt 0.0860 _refine_ls_wR_factor_ref 0.2176 _refine_ls_wR_factor_gt 0.1778 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.010 _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 0.57807(9) -0.35466(8) 0.24280(5) 0.0202(3) Uani 1 1 d . . . Ru2 Ru 0.32051(9) 0.15795(7) 0.24611(4) 0.0167(2) Uani 1 1 d . . . N1 N 0.5375(8) -0.1882(8) 0.2438(5) 0.021(2) Uani 1 1 d U . . C2 C 0.4519(10) -0.0858(9) 0.2187(5) 0.020(3) Uani 1 1 d U . . H2A H 0.4057 -0.0698 0.1839 0.023 Uiso 1 1 calc R . . N3 N 0.4389(8) -0.0083(7) 0.2485(4) 0.017(2) Uani 1 1 d U . . C4 C 0.5233(10) -0.0631(10) 0.2950(5) 0.023(3) Uani 1 1 d U . . C5 C 0.5861(11) -0.1764(10) 0.2919(6) 0.026(3) Uani 1 1 d U . . N1' N 0.6760(8) -0.3792(7) 0.3162(4) 0.016(2) Uani 1 1 d U . . C2' C 0.6759(11) -0.2821(10) 0.3259(6) 0.027(3) Uani 1 1 d U . . C3' C 0.7573(13) -0.2928(12) 0.3658(8) 0.050(4) Uani 1 1 d U . . H3'A H 0.7612 -0.2254 0.3695 0.061 Uiso 1 1 calc R . . C4' C 0.8321(14) -0.4004(13) 0.3997(7) 0.056(5) Uani 1 1 d U . . H4'A H 0.8886 -0.4086 0.4270 0.067 Uiso 1 1 calc R . . C5' C 0.8247(12) -0.4958(11) 0.3939(7) 0.044(4) Uani 1 1 d U . . H5'A H 0.8709 -0.5709 0.4198 0.052 Uiso 1 1 calc R . . C6' C 0.7503(11) -0.4818(10) 0.3506(6) 0.029(3) Uani 1 1 d U . . H6'A H 0.7513 -0.5498 0.3444 0.034 Uiso 1 1 calc R . . N1" N 0.4190(8) 0.1147(7) 0.3237(4) 0.017(2) Uani 1 1 d U . . C2" C 0.5137(11) 0.0087(9) 0.3362(6) 0.023(3) Uani 1 1 d U . . C3" C 0.5864(12) -0.0256(10) 0.3859(6) 0.033(3) Uani 1 1 d U . . H3"A H 0.6529 -0.1001 0.3942 0.039 Uiso 1 1 calc R . . C4" C 0.5628(12) 0.0474(11) 0.4232(7) 0.039(4) Uani 1 1 d U . . H4"A H 0.6136 0.0251 0.4572 0.046 Uiso 1 1 calc R . . C5" C 0.4649(12) 0.1538(10) 0.4113(6) 0.031(3) Uani 1 1 d U . . H5"A H 0.4462 0.2061 0.4369 0.037 Uiso 1 1 calc R . . C6" C 0.3957(11) 0.1821(9) 0.3621(6) 0.024(3) Uani 1 1 d U . . H6"A H 0.3265 0.2545 0.3548 0.028 Uiso 1 1 calc R . . N11 N 0.6321(9) -0.5246(7) 0.2468(4) 0.020(2) Uani 1 1 d U . . C12 C 0.7356(10) -0.5761(9) 0.2157(5) 0.018(3) Uani 1 1 d U . . C13 C 0.7826(11) -0.6913(10) 0.2151(5) 0.023(3) Uani 1 1 d U . . H13A H 0.8543 -0.7249 0.1919 0.028 Uiso 1 1 calc R . . C14 C 0.7258(12) -0.7563(10) 0.2478(6) 0.031(3) Uani 1 1 d U . . H14A H 0.7589 -0.8373 0.2506 0.037 Uiso 1 1 calc R . . C15 C 0.6163(12) -0.6997(11) 0.2773(6) 0.029(3) Uani 1 1 d U . . H15A H 0.5711 -0.7414 0.2977 0.035 Uiso 1 1 calc R . . C16 C 0.5740(12) -0.5863(10) 0.2770(6) 0.028(3) Uani 1 1 d U . . H16A H 0.5012 -0.5505 0.2989 0.034 Uiso 1 1 calc R . . N21 N 0.7291(8) -0.3885(7) 0.1900(4) 0.020(2) Uani 1 1 d U . . C22 C 0.7910(10) -0.4984(9) 0.1831(5) 0.017(2) Uani 1 1 d U . . C23 C 0.8942(10) -0.5316(10) 0.1472(6) 0.025(3) Uani 1 1 d U . . H23A H 0.9349 -0.6094 0.1432 0.030 Uiso 1 1 calc R . . C24 C 0.9384(11) -0.4537(10) 0.1174(6) 0.026(3) Uani 1 1 d U . . H24A H 1.0093 -0.4750 0.0920 0.032 Uiso 1 1 calc R . . C25 C 0.8764(12) -0.3422(11) 0.1255(6) 0.032(3) Uani 1 1 d U . . H25A H 0.9044 -0.2851 0.1056 0.038 Uiso 1 1 calc R . . C26 C 0.7734(10) -0.3140(10) 0.1625(5) 0.020(3) Uani 1 1 d U . . H26A H 0.7330 -0.2374 0.1683 0.024 Uiso 1 1 calc R . . N31 N 0.4711(8) -0.3132(7) 0.1707(5) 0.020(2) Uani 1 1 d U . . C32 C 0.3546(11) -0.2762(9) 0.1848(6) 0.024(3) Uani 1 1 d U . . C33 C 0.2715(12) -0.2404(10) 0.1385(7) 0.035(3) Uani 1 1 d U . . H33A H 0.1886 -0.2120 0.1491 0.042 Uiso 1 1 calc R . . C34 C 0.3097(13) -0.2464(11) 0.0786(7) 0.039(4) Uani 1 1 d U . . H34A H 0.2546 -0.2230 0.0466 0.047 Uiso 1 1 calc R . . C35 C 0.4288(12) -0.2869(11) 0.0654(6) 0.033(3) Uani 1 1 d U . . H35A H 0.4578 -0.2945 0.0239 0.040 Uiso 1 1 calc R . . C36 C 0.5070(11) -0.3165(10) 0.1108(6) 0.025(3) Uani 1 1 d U . . H36A H 0.5893 -0.3403 0.0998 0.030 Uiso 1 1 calc R . . N41 N 0.4201(9) -0.3241(8) 0.2874(5) 0.029(3) Uani 1 1 d U . . C42 C 0.3246(11) -0.2828(10) 0.2508(7) 0.033(3) Uani 1 1 d U . . C43 C 0.2104(12) -0.2510(12) 0.2748(7) 0.043(4) Uani 1 1 d U . . H43A H 0.1456 -0.2240 0.2478 0.052 Uiso 1 1 calc R . . C44 C 0.1914(13) -0.2586(14) 0.3373(8) 0.054(4) Uani 1 1 d U . . H44A H 0.1126 -0.2363 0.3547 0.065 Uiso 1 1 calc R . . C45 C 0.2865(14) -0.2987(14) 0.3759(7) 0.051(4) Uani 1 1 d U . . H45A H 0.2739 -0.3025 0.4199 0.061 Uiso 1 1 calc R . . C46 C 0.3987(12) -0.3327(13) 0.3498(7) 0.044(4) Uani 1 1 d U . . H46A H 0.4644 -0.3636 0.3767 0.053 Uiso 1 1 calc R . . N51 N 0.2160(8) 0.3270(7) 0.2473(4) 0.014(2) Uani 1 1 d U . . C52 C 0.2587(11) 0.4035(10) 0.2112(5) 0.023(3) Uani 1 1 d U . . C53 C 0.1909(11) 0.5189(10) 0.2070(7) 0.033(3) Uani 1 1 d U . . H53A H 0.2202 0.5728 0.1823 0.040 Uiso 1 1 calc R . . C54 C 0.0887(12) 0.5579(11) 0.2353(6) 0.031(3) Uani 1 1 d U . . H54A H 0.0450 0.6395 0.2304 0.038 Uiso 1 1 calc R . . C55 C 0.0404(12) 0.4869(12) 0.2720(7) 0.037(3) Uani 1 1 d U . . H55A H -0.0348 0.5156 0.2933 0.044 Uiso 1 1 calc R . . C56 C 0.1097(10) 0.3689(10) 0.2759(5) 0.023(3) Uani 1 1 d U . . H56A H 0.0795 0.3155 0.3002 0.028 Uiso 1 1 calc R . . N61 N 0.4235(8) 0.2340(7) 0.1942(4) 0.016(2) Uani 1 1 d U . . C62 C 0.3750(10) 0.3516(9) 0.1823(5) 0.017(2) Uani 1 1 d U . . C63 C 0.4319(11) 0.4135(10) 0.1456(6) 0.026(3) Uani 1 1 d U . . H63A H 0.3970 0.4956 0.1391 0.032 Uiso 1 1 calc R . . C64 C 0.5387(11) 0.3581(11) 0.1182(6) 0.030(3) Uani 1 1 d U . . H64A H 0.5782 0.4007 0.0909 0.036 Uiso 1 1 calc R . . C65 C 0.5884(12) 0.2396(11) 0.1306(6) 0.031(3) Uani 1 1 d U . . H65A H 0.6646 0.1983 0.1131 0.037 Uiso 1 1 calc R . . C66 C 0.5292(10) 0.1819(10) 0.1676(5) 0.019(3) Uani 1 1 d U . . H66A H 0.5647 0.0995 0.1752 0.023 Uiso 1 1 calc R . . N71 N 0.2260(8) 0.1808(7) 0.1726(4) 0.015(2) Uani 1 1 d U . . C72 C 0.1478(10) 0.1363(9) 0.1854(5) 0.020(3) Uani 1 1 d U . . C73 C 0.0818(11) 0.1394(10) 0.1401(6) 0.026(3) Uani 1 1 d U . . H73A H 0.0291 0.1035 0.1510 0.031 Uiso 1 1 calc R . . C74 C 0.0946(11) 0.1965(10) 0.0779(6) 0.030(3) Uani 1 1 d U . . H74A H 0.0494 0.2021 0.0453 0.036 Uiso 1 1 calc R . . C75 C 0.1735(11) 0.2444(10) 0.0648(6) 0.028(3) Uani 1 1 d U . . H75A H 0.1824 0.2854 0.0228 0.033 Uiso 1 1 calc R . . C76 C 0.2398(11) 0.2336(10) 0.1119(6) 0.025(3) Uani 1 1 d U . . H76A H 0.2971 0.2641 0.1016 0.030 Uiso 1 1 calc R . . N81 N 0.2016(8) 0.0945(7) 0.2899(5) 0.020(2) Uani 1 1 d U . . C82 C 0.1321(11) 0.0889(9) 0.2531(6) 0.022(3) Uani 1 1 d U . . C83 C 0.0482(11) 0.0480(10) 0.2766(6) 0.028(3) Uani 1 1 d U . . H83A H 0.0018 0.0429 0.2485 0.034 Uiso 1 1 calc R . . C84 C 0.0312(12) 0.0145(12) 0.3406(7) 0.037(3) Uani 1 1 d U . . H84A H -0.0275 -0.0127 0.3578 0.045 Uiso 1 1 calc R . . C85 C 0.1027(12) 0.0218(11) 0.3790(6) 0.032(3) Uani 1 1 d U . . H85A H 0.0936 -0.0005 0.4237 0.039 Uiso 1 1 calc R . . C86 C 0.1871(11) 0.0613(10) 0.3529(6) 0.029(3) Uani 1 1 d U . . H86A H 0.2362 0.0653 0.3799 0.035 Uiso 1 1 calc R . . P1 P 0.8587(3) -1.0835(3) 0.20779(19) 0.0335(9) Uani 1 1 d U . . F11 F 0.7701(7) -1.0553(6) 0.1557(4) 0.048(2) Uani 1 1 d U . . F12 F 0.7495(7) -1.0162(6) 0.2482(4) 0.046(2) Uani 1 1 d U . . F13 F 0.8710(7) -0.9664(6) 0.1766(4) 0.048(2) Uani 1 1 d U . . F14 F 0.9442(7) -1.1120(6) 0.2636(4) 0.047(2) Uani 1 1 d U . . F15 F 0.9716(7) -1.1519(7) 0.1691(4) 0.059(2) Uani 1 1 d U . . F16 F 0.8484(7) -1.2006(6) 0.2395(4) 0.046(2) Uani 1 1 d U . . P2 P 0.7904(3) -0.5697(3) 0.00099(15) 0.0252(7) Uani 1 1 d U . . F21 F 0.9060(6) -0.5615(6) 0.0137(3) 0.0294(16) Uani 1 1 d U . . F22 F 0.6747(7) -0.5785(7) -0.0112(3) 0.0387(19) Uani 1 1 d U . . F23 F 0.7789(7) -0.4832(7) -0.0647(4) 0.054(2) Uani 1 1 d U . . F24 F 0.8729(7) -0.6739(7) -0.0300(4) 0.053(2) Uani 1 1 d U . . F25 F 0.8066(8) -0.6612(9) 0.0672(4) 0.069(3) Uani 1 1 d U . . F26 F 0.7109(8) -0.4692(9) 0.0327(5) 0.073(3) Uani 1 1 d U . . P3 P 0.0859(4) -0.7896(3) 0.50792(17) 0.0354(9) Uani 1 1 d U . . F31 F -0.020(3) -0.815(3) 0.5147(11) 0.068(8) Uani 0.51(3) 1 d PU . . F31' F 0.102(3) -0.9171(15) 0.5176(9) 0.059(8) Uani 0.49(3) 1 d PU . . F32 F 0.1026(8) -0.8237(8) 0.5816(4) 0.062(3) Uani 1 1 d U . . F33 F 0.0678(8) -0.7534(7) 0.4346(3) 0.062(3) Uani 1 1 d U . . F34 F 0.008(2) -0.662(2) 0.5170(13) 0.054(8) Uani 0.51(3) 1 d PU . . F34' F -0.0592(18) -0.749(2) 0.5201(9) 0.048(7) Uani 0.49(3) 1 d PU . . F35 F 0.203(2) -0.763(2) 0.5028(11) 0.047(6) Uani 0.51(3) 1 d PU . . F35' F 0.054(3) -0.657(2) 0.4974(12) 0.043(7) Uani 0.49(3) 1 d PU . . F36 F 0.183(3) -0.9153(16) 0.4977(13) 0.067(9) Uani 0.51(3) 1 d PU . . F36' F 0.215(2) -0.819(3) 0.4970(12) 0.064(9) Uani 0.49(3) 1 d PU . . C91 C 0.6778(13) 0.2501(12) 0.4543(7) 0.040(4) Uani 1 1 d U . . C92 C 0.6520(18) 0.1787(17) 0.5082(8) 0.070(5) Uani 1 1 d U . . H92A H 0.7098 0.1001 0.5210 0.084 Uiso 1 1 calc R . . C93 C 0.5532(19) 0.2125(16) 0.5427(10) 0.080(6) Uani 1 1 d U . . H93A H 0.5421 0.1604 0.5800 0.096 Uiso 1 1 calc R . . C94 C 0.467(2) 0.3239(19) 0.5238(10) 0.092(7) Uani 1 1 d U . . H94A H 0.3939 0.3499 0.5471 0.111 Uiso 1 1 calc R . . C95 C 0.4868(19) 0.3962(17) 0.4720(10) 0.077(6) Uani 1 1 d U . . H95A H 0.4286 0.4743 0.4580 0.093 Uiso 1 1 calc R . . C96 C 0.5898(15) 0.3558(13) 0.4408(8) 0.058(5) Uani 1 1 d U . . H96A H 0.6015 0.4092 0.4044 0.069 Uiso 1 1 calc R . . C97 C 0.7898(15) 0.2030(15) 0.4208(9) 0.068(5) Uani 1 1 d U . . H97A H 0.7946 0.2637 0.3843 0.102 Uiso 1 1 calc R . . H97B H 0.7951 0.1381 0.4062 0.102 Uiso 1 1 calc R . . H97C H 0.8560 0.1750 0.4491 0.102 Uiso 1 1 calc R . . C101 C 0.5289(17) -0.0182(13) 0.0607(8) 0.057(5) Uani 1 1 d U . . H10A H 0.5493 -0.0318 0.1029 0.069 Uiso 1 1 calc R . . C102 C 0.4229(16) -0.0109(13) 0.0500(8) 0.055(4) Uani 1 1 d U A . H10B H 0.3698 -0.0177 0.0847 0.066 Uiso 1 1 calc R . . C103 C 0.3893(16) 0.0066(13) -0.0115(8) 0.053(4) Uani 1 1 d U . . C104 C 0.280(3) 0.014(3) -0.0205(14) 0.054(8) Uani 0.50 1 d PU A 1 H10C H 0.2374 0.0057 0.0203 0.081 Uiso 0.50 1 calc PR A 1 H10D H 0.2913 -0.0484 -0.0394 0.081 Uiso 0.50 1 calc PR A 1 H10E H 0.2327 0.0897 -0.0488 0.081 Uiso 0.50 1 calc PR A 1 H10F H 0.3115 0.0115 -0.0185 0.065 Uiso 0.50 1 d PR A 2 N110 N 0.317(2) -0.5466(17) 0.3387(11) 0.111(7) Uani 1 1 d U . . C111 C 0.247(3) -0.529(3) 0.3812(15) 0.134(11) Uani 1 1 d U . . C112 C 0.144(3) -0.493(3) 0.4244(16) 0.179(14) Uani 1 1 d U . . H11A H 0.1619 -0.4631 0.4551 0.269 Uiso 1 1 calc R . . H11B H 0.1286 -0.5605 0.4467 0.269 Uiso 1 1 calc R . . H11C H 0.0741 -0.4326 0.4003 0.269 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0237(6) 0.0118(5) 0.0229(6) -0.0058(4) -0.0052(4) -0.0036(4) Ru2 0.0249(5) 0.0094(5) 0.0138(5) 0.0003(4) -0.0031(4) -0.0069(4) N1 0.023(5) 0.011(5) 0.025(6) -0.015(4) 0.000(4) 0.002(4) C2 0.017(6) 0.015(6) 0.017(6) -0.006(5) -0.001(5) 0.002(5) N3 0.028(5) 0.013(4) 0.007(4) 0.006(4) -0.005(4) -0.009(4) C4 0.026(6) 0.019(6) 0.019(6) -0.004(5) -0.008(5) -0.005(5) C5 0.033(7) 0.020(6) 0.021(7) -0.004(5) -0.009(5) -0.006(5) N1' 0.018(5) 0.006(4) 0.020(5) -0.003(4) -0.006(4) -0.001(4) C2' 0.027(7) 0.020(6) 0.033(7) -0.014(5) -0.008(5) -0.003(5) C3' 0.049(9) 0.028(7) 0.066(10) -0.014(7) -0.033(7) 0.001(6) C4' 0.057(9) 0.046(9) 0.050(10) -0.018(8) -0.030(7) 0.002(7) C5' 0.042(8) 0.023(7) 0.048(9) -0.010(6) -0.028(7) 0.010(6) C6' 0.031(7) 0.008(6) 0.036(8) -0.007(5) -0.011(6) 0.005(5) N1" 0.020(5) 0.009(5) 0.024(6) -0.006(4) -0.004(4) -0.006(4) C2" 0.033(7) 0.014(6) 0.029(7) -0.005(5) -0.007(5) -0.014(5) C3" 0.039(8) 0.020(6) 0.035(8) -0.005(6) -0.020(6) -0.006(5) C4" 0.048(8) 0.027(7) 0.039(8) -0.005(6) -0.022(6) -0.010(6) C5" 0.044(8) 0.017(6) 0.027(7) -0.010(5) -0.006(6) -0.006(5) C6" 0.033(6) 0.008(5) 0.029(6) -0.008(4) -0.002(5) -0.005(4) N11 0.030(6) 0.012(5) 0.021(6) -0.008(4) -0.003(4) -0.007(4) C12 0.022(6) 0.012(5) 0.010(6) 0.002(5) -0.008(4) 0.001(5) C13 0.030(7) 0.022(6) 0.019(7) -0.011(5) 0.001(5) -0.009(5) C14 0.052(8) 0.015(6) 0.026(7) 0.000(5) -0.007(6) -0.016(6) C15 0.036(7) 0.033(7) 0.028(7) -0.001(6) -0.009(6) -0.025(6) C16 0.044(8) 0.012(6) 0.030(7) -0.006(5) -0.003(6) -0.012(5) N21 0.026(5) 0.009(5) 0.021(5) -0.002(4) -0.013(4) -0.002(4) C22 0.023(6) 0.016(6) 0.014(6) 0.001(5) -0.007(5) -0.010(5) C23 0.025(7) 0.018(6) 0.024(7) -0.007(5) -0.010(5) 0.001(5) C24 0.030(7) 0.028(7) 0.023(7) -0.008(5) 0.004(5) -0.015(5) C25 0.039(8) 0.035(7) 0.019(7) 0.006(6) -0.009(5) -0.019(6) C26 0.020(6) 0.015(6) 0.023(7) -0.002(5) -0.004(5) -0.007(5) N31 0.024(5) 0.005(4) 0.027(6) -0.004(4) -0.010(4) -0.002(4) C32 0.026(7) 0.013(6) 0.036(8) -0.007(5) -0.009(5) -0.009(5) C33 0.034(7) 0.016(6) 0.052(9) 0.002(6) -0.016(6) -0.009(5) C34 0.051(9) 0.028(7) 0.033(8) 0.001(6) -0.020(6) -0.013(6) C35 0.043(8) 0.027(7) 0.029(8) 0.004(6) -0.012(6) -0.018(6) C36 0.027(7) 0.024(6) 0.023(7) -0.007(5) -0.002(5) -0.010(5) N41 0.034(6) 0.012(5) 0.031(6) -0.008(5) -0.011(5) 0.004(4) C42 0.029(7) 0.022(6) 0.046(9) -0.012(6) -0.003(6) -0.007(5) C43 0.029(7) 0.052(9) 0.045(9) -0.027(7) -0.007(6) -0.005(6) C44 0.032(8) 0.059(9) 0.058(10) -0.023(8) 0.001(7) -0.004(7) C45 0.052(9) 0.065(10) 0.032(8) -0.022(7) 0.006(7) -0.019(8) C46 0.027(7) 0.055(9) 0.048(9) -0.020(7) -0.004(6) -0.009(6) N51 0.028(5) 0.008(4) 0.004(5) -0.001(4) 0.002(4) -0.007(4) C52 0.035(7) 0.019(6) 0.013(6) -0.001(5) -0.006(5) -0.010(5) C53 0.032(6) 0.015(5) 0.049(7) -0.008(5) -0.016(5) -0.002(4) C54 0.045(7) 0.029(6) 0.038(6) -0.023(5) -0.003(5) -0.022(5) C55 0.028(7) 0.046(8) 0.042(8) -0.023(7) -0.002(6) -0.014(6) C56 0.022(6) 0.020(6) 0.018(6) -0.005(5) -0.002(5) -0.001(5) N61 0.020(5) 0.011(4) 0.012(5) 0.002(4) -0.007(4) -0.003(4) C62 0.021(6) 0.017(6) 0.016(6) -0.006(5) -0.003(4) -0.008(5) C63 0.037(7) 0.022(6) 0.020(7) 0.010(5) -0.015(5) -0.016(5) C64 0.025(7) 0.035(7) 0.024(7) 0.007(6) -0.002(5) -0.017(6) C65 0.030(7) 0.040(7) 0.018(7) 0.001(6) 0.001(5) -0.017(6) C66 0.016(6) 0.015(6) 0.021(7) -0.004(5) -0.002(5) -0.002(5) N71 0.013(5) 0.011(5) 0.020(5) -0.003(4) -0.003(4) -0.003(4) C72 0.021(6) 0.006(5) 0.023(7) 0.001(5) -0.004(5) 0.002(4) C73 0.033(7) 0.020(6) 0.022(7) -0.003(5) -0.008(5) -0.007(5) C74 0.030(7) 0.029(7) 0.025(7) -0.008(6) -0.013(5) -0.005(5) C75 0.039(7) 0.024(6) 0.011(6) 0.003(5) -0.009(5) -0.008(5) C76 0.024(6) 0.028(6) 0.019(7) -0.002(5) 0.002(5) -0.012(5) N81 0.016(5) 0.012(5) 0.024(6) 0.006(4) -0.007(4) -0.004(4) C82 0.031(7) 0.013(6) 0.023(7) -0.007(5) -0.001(5) -0.010(5) C83 0.034(7) 0.028(7) 0.027(7) -0.007(6) 0.000(5) -0.016(6) C84 0.036(8) 0.045(8) 0.038(8) -0.009(6) 0.004(6) -0.026(6) C85 0.043(8) 0.041(8) 0.019(7) -0.006(6) 0.006(6) -0.027(6) C86 0.033(7) 0.028(7) 0.028(7) -0.007(6) -0.006(5) -0.014(5) P1 0.0221(18) 0.0169(16) 0.062(3) -0.0134(17) -0.0036(16) -0.0062(14) F11 0.054(5) 0.028(4) 0.063(6) -0.013(4) -0.021(4) -0.011(4) F12 0.047(5) 0.019(4) 0.063(6) -0.017(4) 0.009(4) -0.006(3) F13 0.056(5) 0.023(4) 0.060(6) 0.001(4) 0.003(4) -0.021(4) F14 0.045(5) 0.032(4) 0.070(6) -0.005(4) -0.016(4) -0.023(4) F15 0.042(5) 0.048(5) 0.079(7) -0.029(5) 0.024(4) -0.013(4) F16 0.049(5) 0.019(4) 0.071(6) -0.010(4) -0.003(4) -0.016(3) P2 0.0312(19) 0.0276(18) 0.0148(17) 0.0016(14) -0.0006(13) -0.0152(15) F21 0.032(4) 0.040(4) 0.019(4) -0.003(3) -0.001(3) -0.021(3) F22 0.039(4) 0.059(5) 0.023(4) 0.001(4) -0.004(3) -0.031(4) F23 0.052(5) 0.058(5) 0.035(5) 0.037(4) -0.021(4) -0.033(4) F24 0.057(5) 0.037(5) 0.065(6) -0.028(4) -0.002(4) -0.011(4) F25 0.063(6) 0.103(7) 0.030(5) 0.033(5) -0.013(4) -0.052(5) F26 0.051(6) 0.091(7) 0.086(7) -0.066(6) 0.004(5) -0.014(5) P3 0.048(2) 0.031(2) 0.022(2) -0.0009(16) -0.0075(16) -0.0149(17) F31 0.068(15) 0.106(17) 0.052(12) -0.014(12) -0.008(10) -0.057(13) F31' 0.111(18) 0.017(9) 0.034(10) -0.005(7) 0.005(10) -0.020(10) F32 0.078(6) 0.095(7) 0.018(4) 0.004(4) -0.011(4) -0.051(6) F33 0.084(6) 0.045(5) 0.011(4) -0.004(4) -0.007(4) 0.011(4) F34 0.046(12) 0.045(12) 0.050(14) -0.034(10) -0.004(9) 0.010(9) F34' 0.038(10) 0.065(14) 0.024(10) -0.016(9) 0.003(7) -0.007(9) F35 0.057(12) 0.055(13) 0.044(11) -0.027(10) 0.017(8) -0.032(10) F35' 0.071(15) 0.034(10) 0.030(12) 0.004(8) -0.012(10) -0.032(11) F36 0.093(16) 0.038(10) 0.065(14) -0.024(9) -0.040(11) -0.005(10) F36' 0.027(10) 0.077(16) 0.041(12) 0.027(12) -0.009(8) -0.006(11) C91 0.047(8) 0.038(8) 0.031(8) -0.008(6) 0.005(6) -0.018(7) C92 0.081(12) 0.068(11) 0.043(10) -0.006(9) -0.003(9) -0.022(9) C93 0.088(13) 0.056(11) 0.081(13) -0.003(9) -0.003(10) -0.028(9) C94 0.120(15) 0.083(13) 0.054(11) -0.018(10) -0.019(10) -0.022(11) C95 0.079(12) 0.066(11) 0.081(13) -0.007(10) 0.013(10) -0.038(9) C96 0.057(10) 0.040(8) 0.066(11) -0.014(8) 0.013(8) -0.016(7) C97 0.059(10) 0.063(10) 0.074(12) -0.023(9) -0.009(9) -0.016(8) C101 0.086(12) 0.039(8) 0.032(9) 0.002(7) 0.004(8) -0.023(8) C102 0.074(11) 0.046(9) 0.039(9) -0.010(7) 0.000(8) -0.022(8) C103 0.078(11) 0.033(8) 0.051(10) -0.014(7) 0.009(8) -0.026(7) C104 0.065(16) 0.048(15) 0.044(15) -0.007(12) -0.011(12) -0.020(12) N110 0.120(14) 0.095(12) 0.120(14) -0.021(11) 0.006(11) -0.054(11) C111 0.134(18) 0.136(17) 0.126(17) -0.048(14) 0.035(14) -0.055(14) C112 0.18(2) 0.18(2) 0.15(2) -0.042(16) 0.043(16) -0.082(16) _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 N41 1.998(11) . ? Ru1 N21 2.009(10) . ? Ru1 N11 2.026(9) . ? Ru1 N31 2.027(9) . ? Ru1 N1 2.045(9) . ? Ru1 N1' 2.047(9) . ? Ru2 N3 2.020(9) . ? Ru2 N61 2.025(9) . ? Ru2 N71 2.027(9) . ? Ru2 N51 2.033(8) . ? Ru2 N81 2.034(9) . ? Ru2 N1" 2.055(9) . ? N1 C2 1.316(13) . ? N1 C5 1.383(14) . ? C2 N3 1.318(14) . ? C2 H2A 0.9500 . ? N3 C4 1.379(13) . ? C4 C5 1.367(15) . ? C4 C2" 1.459(15) . ? C5 C2' 1.419(15) . ? N1' C6' 1.329(13) . ? N1' C2' 1.371(14) . ? C2' C3' 1.384(17) . ? C3' C4' 1.365(19) . ? C3' H3'A 0.9500 . ? C4' C5' 1.36(2) . ? C4' H4'A 0.9500 . ? C5' C6' 1.355(17) . ? C5' H5'A 0.9500 . ? C6' H6'A 0.9500 . ? N1" C6" 1.321(14) . ? N1" C2" 1.353(14) . ? C2" C3" 1.373(16) . ? C3" C4" 1.359(17) . ? C3" H3"A 0.9500 . ? C4" C5" 1.373(17) . ? C4" H4"A 0.9500 . ? C5" C6" 1.353(16) . ? C5" H5"A 0.9500 . ? C6" H6"A 0.9500 . ? N11 C16 1.319(15) . ? N11 C12 1.353(14) . ? C12 C13 1.375(15) . ? C12 C22 1.467(15) . ? C13 C14 1.353(17) . ? C13 H13A 0.9500 . ? C14 C15 1.400(18) . ? C14 H14A 0.9500 . ? C15 C16 1.354(16) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? N21 C26 1.311(14) . ? N21 C22 1.354(13) . ? C22 C23 1.372(16) . ? C23 C24 1.357(16) . ? C23 H23A 0.9500 . ? C24 C25 1.380(17) . ? C24 H24A 0.9500 . ? C25 C26 1.380(17) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? N31 C32 1.335(15) . ? N31 C36 1.340(15) . ? C32 C33 1.398(17) . ? C32 C42 1.438(18) . ? C33 C34 1.351(19) . ? C33 H33A 0.9500 . ? C34 C35 1.359(19) . ? C34 H34A 0.9500 . ? C35 C36 1.358(16) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? N41 C46 1.347(17) . ? N41 C42 1.354(16) . ? C42 C43 1.367(18) . ? C43 C44 1.35(2) . ? C43 H43A 0.9500 . ? C44 C45 1.38(2) . ? C44 H44A 0.9500 . ? C45 C46 1.362(19) . ? C45 H45A 0.9500 . ? C46 H46A 0.9500 . ? N51 C56 1.330(14) . ? N51 C52 1.365(14) . ? C52 C53 1.360(16) . ? C52 C62 1.443(16) . ? C53 C54 1.286(18) . ? C53 H53A 0.9500 . ? C54 C55 1.362(18) . ? C54 H54A 0.9500 . ? C55 C56 1.392(17) . ? C55 H55A 0.9500 . ? C56 H56A 0.9500 . ? N61 C66 1.325(14) . ? N61 C62 1.356(13) . ? C62 C63 1.351(16) . ? C63 C64 1.353(17) . ? C63 H63A 0.9500 . ? C64 C65 1.365(17) . ? C64 H64A 0.9500 . ? C65 C66 1.337(16) . ? C65 H65A 0.9500 . ? C66 H66A 0.9500 . ? N71 C72 1.324(14) . ? N71 C76 1.349(14) . ? C72 C73 1.374(16) . ? C72 C82 1.466(16) . ? C73 C74 1.390(17) . ? C73 H73A 0.9500 . ? C74 C75 1.366(17) . ? C74 H74A 0.9500 . ? C75 C76 1.365(16) . ? C75 H75A 0.9500 . ? C76 H76A 0.9500 . ? N81 C82 1.320(14) . ? N81 C86 1.344(15) . ? C82 C83 1.370(16) . ? C83 C84 1.368(18) . ? C83 H83A 0.9500 . ? C84 C85 1.378(18) . ? C84 H84A 0.9500 . ? C85 C86 1.374(17) . ? C85 H85A 0.9500 . ? C86 H86A 0.9500 . ? P1 F12 1.569(8) . ? P1 F11 1.570(8) . ? P1 F16 1.571(8) . ? P1 F15 1.577(8) . ? P1 F13 1.581(8) . ? P1 F14 1.606(8) . ? P2 F23 1.548(8) . ? P2 F26 1.550(9) . ? P2 F21 1.579(7) . ? P2 F25 1.580(8) . ? P2 F22 1.581(8) . ? P2 F24 1.581(8) . ? P3 F36' 1.49(2) . ? P3 F31 1.50(2) . ? P3 F31' 1.570(19) . ? P3 F33 1.571(8) . ? P3 F35' 1.57(2) . ? P3 F32 1.578(8) . ? P3 F34 1.58(2) . ? P3 F36 1.62(2) . ? P3 F35 1.65(2) . ? P3 F34' 1.65(2) . ? F31 F34' 0.82(3) . ? F31 F31' 1.52(3) . ? F31' F36 1.05(3) . ? F34 F35' 0.69(3) . ? F34 F34' 1.70(4) . ? F35 F36' 0.74(3) . ? F35 F35' 1.75(3) . ? F36 F36' 1.51(3) . ? C91 C96 1.316(19) . ? C91 C92 1.39(2) . ? C91 C97 1.44(2) . ? C92 C93 1.32(2) . ? C92 H92A 0.9500 . ? C93 C94 1.37(3) . ? C93 H93A 0.9500 . ? C94 C95 1.34(3) . ? C94 H94A 0.9500 . ? C95 C96 1.33(2) . ? C95 H95A 0.9500 . ? C96 H96A 0.9500 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C101 C102 1.34(2) . ? C101 C103 1.41(2) 2_655 ? C101 H10A 0.9500 . ? C102 C103 1.41(2) . ? C102 H10B 0.9500 . ? C103 C104 1.38(3) . ? C103 C101 1.41(2) 2_655 ? C103 H10F 0.9844 . ? C104 H10C 0.9800 . ? C104 H10D 0.9800 . ? C104 H10E 0.9800 . ? C104 H10F 0.3934 . ? N110 C111 1.19(3) . ? C111 C112 1.46(4) . ? C112 H11A 0.9800 . ? C112 H11B 0.9800 . ? C112 H11C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N41 Ru1 N21 173.3(4) . . ? N41 Ru1 N11 98.1(4) . . ? N21 Ru1 N11 79.1(4) . . ? N41 Ru1 N31 78.2(4) . . ? N21 Ru1 N31 95.5(4) . . ? N11 Ru1 N31 88.1(4) . . ? N41 Ru1 N1 84.5(4) . . ? N21 Ru1 N1 98.8(4) . . ? N11 Ru1 N1 174.5(4) . . ? N31 Ru1 N1 97.2(4) . . ? N41 Ru1 N1' 99.3(4) . . ? N21 Ru1 N1' 87.1(4) . . ? N11 Ru1 N1' 97.6(3) . . ? N31 Ru1 N1' 174.1(3) . . ? N1 Ru1 N1' 77.1(3) . . ? N3 Ru2 N61 96.9(4) . . ? N3 Ru2 N71 96.3(3) . . ? N61 Ru2 N71 96.0(4) . . ? N3 Ru2 N51 173.7(4) . . ? N61 Ru2 N51 79.3(4) . . ? N71 Ru2 N51 89.2(3) . . ? N3 Ru2 N81 87.1(4) . . ? N61 Ru2 N81 172.9(3) . . ? N71 Ru2 N81 77.7(4) . . ? N51 Ru2 N81 97.2(4) . . ? N3 Ru2 N1" 78.2(3) . . ? N61 Ru2 N1" 88.6(4) . . ? N71 Ru2 N1" 173.2(3) . . ? N51 Ru2 N1" 96.6(3) . . ? N81 Ru2 N1" 98.0(4) . . ? C2 N1 C5 107.9(9) . . ? C2 N1 Ru1 133.4(8) . . ? C5 N1 Ru1 116.3(7) . . ? N1 C2 N3 110.7(10) . . ? N1 C2 H2A 124.6 . . ? N3 C2 H2A 124.6 . . ? C2 N3 C4 107.7(9) . . ? C2 N3 Ru2 135.3(8) . . ? C4 N3 Ru2 116.7(7) . . ? C5 C4 N3 107.1(10) . . ? C5 C4 C2" 138.1(11) . . ? N3 C4 C2" 114.4(9) . . ? C4 C5 N1 106.6(10) . . ? C4 C5 C2' 139.0(11) . . ? N1 C5 C2' 114.2(10) . . ? C6' N1' C2' 117.0(10) . . ? C6' N1' Ru1 125.4(8) . . ? C2' N1' Ru1 117.1(7) . . ? N1' C2' C3' 120.5(11) . . ? N1' C2' C5 113.3(10) . . ? C3' C2' C5 126.2(11) . . ? C4' C3' C2' 119.9(14) . . ? C4' C3' H3'A 120.1 . . ? C2' C3' H3'A 120.1 . . ? C5' C4' C3' 119.1(13) . . ? C5' C4' H4'A 120.4 . . ? C3' C4' H4'A 120.4 . . ? C6' C5' C4' 118.8(12) . . ? C6' C5' H5'A 120.6 . . ? C4' C5' H5'A 120.6 . . ? N1' C6' C5' 124.2(12) . . ? N1' C6' H6'A 117.9 . . ? C5' C6' H6'A 117.9 . . ? C6" N1" C2" 118.2(10) . . ? C6" N1" Ru2 124.8(7) . . ? C2" N1" Ru2 117.0(7) . . ? N1" C2" C3" 120.7(10) . . ? N1" C2" C4 113.5(10) . . ? C3" C2" C4 125.7(11) . . ? C4" C3" C2" 119.7(12) . . ? C4" C3" H3"A 120.2 . . ? C2" C3" H3"A 120.2 . . ? C3" C4" C5" 119.3(12) . . ? C3" C4" H4"A 120.3 . . ? C5" C4" H4"A 120.3 . . ? C6" C5" C4" 118.2(11) . . ? C6" C5" H5"A 120.9 . . ? C4" C5" H5"A 120.9 . . ? N1" C6" C5" 123.7(11) . . ? N1" C6" H6"A 118.2 . . ? C5" C6" H6"A 118.2 . . ? C16 N11 C12 119.1(10) . . ? C16 N11 Ru1 124.8(8) . . ? C12 N11 Ru1 116.1(8) . . ? N11 C12 C13 121.9(11) . . ? N11 C12 C22 114.1(9) . . ? C13 C12 C22 124.0(11) . . ? C14 C13 C12 119.4(12) . . ? C14 C13 H13A 120.3 . . ? C12 C13 H13A 120.3 . . ? C13 C14 C15 117.5(11) . . ? C13 C14 H14A 121.2 . . ? C15 C14 H14A 121.2 . . ? C16 C15 C14 120.9(12) . . ? C16 C15 H15A 119.6 . . ? C14 C15 H15A 119.6 . . ? N11 C16 C15 121.0(12) . . ? N11 C16 H16A 119.5 . . ? C15 C16 H16A 119.5 . . ? C26 N21 C22 117.5(10) . . ? C26 N21 Ru1 125.7(8) . . ? C22 N21 Ru1 116.8(8) . . ? N21 C22 C23 122.2(10) . . ? N21 C22 C12 113.9(10) . . ? C23 C22 C12 123.9(10) . . ? C24 C23 C22 120.3(11) . . ? C24 C23 H23A 119.9 . . ? C22 C23 H23A 119.9 . . ? C23 C24 C25 117.4(12) . . ? C23 C24 H24A 121.3 . . ? C25 C24 H24A 121.3 . . ? C26 C25 C24 119.8(12) . . ? C26 C25 H25A 120.1 . . ? C24 C25 H25A 120.1 . . ? N21 C26 C25 122.8(11) . . ? N21 C26 H26A 118.6 . . ? C25 C26 H26A 118.6 . . ? C32 N31 C36 118.2(10) . . ? C32 N31 Ru1 116.0(8) . . ? C36 N31 Ru1 125.7(8) . . ? N31 C32 C33 121.3(12) . . ? N31 C32 C42 114.6(10) . . ? C33 C32 C42 124.0(12) . . ? C34 C33 C32 119.6(13) . . ? C34 C33 H33A 120.2 . . ? C32 C33 H33A 120.2 . . ? C33 C34 C35 118.4(13) . . ? C33 C34 H34A 120.8 . . ? C35 C34 H34A 120.8 . . ? C36 C35 C34 120.7(13) . . ? C36 C35 H35A 119.7 . . ? C34 C35 H35A 119.7 . . ? N31 C36 C35 121.8(12) . . ? N31 C36 H36A 119.1 . . ? C35 C36 H36A 119.1 . . ? C46 N41 C42 117.0(12) . . ? C46 N41 Ru1 126.0(9) . . ? C42 N41 Ru1 116.8(9) . . ? N41 C42 C43 122.9(13) . . ? N41 C42 C32 113.7(12) . . ? C43 C42 C32 123.4(12) . . ? C44 C43 C42 118.8(13) . . ? C44 C43 H43A 120.6 . . ? C42 C43 H43A 120.6 . . ? C43 C44 C45 120.0(15) . . ? C43 C44 H44A 120.0 . . ? C45 C44 H44A 120.0 . . ? C46 C45 C44 118.6(15) . . ? C46 C45 H45A 120.7 . . ? C44 C45 H45A 120.7 . . ? N41 C46 C45 122.6(13) . . ? N41 C46 H46A 118.7 . . ? C45 C46 H46A 118.7 . . ? C56 N51 C52 118.6(9) . . ? C56 N51 Ru2 126.6(8) . . ? C52 N51 Ru2 114.7(7) . . ? C53 C52 N51 118.2(12) . . ? C53 C52 C62 126.3(12) . . ? N51 C52 C62 115.4(10) . . ? C54 C53 C52 122.4(14) . . ? C54 C53 H53A 118.8 . . ? C52 C53 H53A 118.8 . . ? C53 C54 C55 122.7(13) . . ? C53 C54 H54A 118.7 . . ? C55 C54 H54A 118.7 . . ? C54 C55 C56 114.7(12) . . ? C54 C55 H55A 122.6 . . ? C56 C55 H55A 122.6 . . ? N51 C56 C55 123.4(12) . . ? N51 C56 H56A 118.3 . . ? C55 C56 H56A 118.3 . . ? C66 N61 C62 117.0(10) . . ? C66 N61 Ru2 126.9(7) . . ? C62 N61 Ru2 115.9(7) . . ? C63 C62 N61 121.8(11) . . ? C63 C62 C52 123.7(11) . . ? N61 C62 C52 114.4(10) . . ? C62 C63 C64 119.8(11) . . ? C62 C63 H63A 120.1 . . ? C64 C63 H63A 120.1 . . ? C63 C64 C65 118.5(12) . . ? C63 C64 H64A 120.8 . . ? C65 C64 H64A 120.8 . . ? C66 C65 C64 119.6(12) . . ? C66 C65 H65A 120.2 . . ? C64 C65 H65A 120.2 . . ? N61 C66 C65 123.2(11) . . ? N61 C66 H66A 118.4 . . ? C65 C66 H66A 118.4 . . ? C72 N71 C76 117.9(10) . . ? C72 N71 Ru2 116.8(8) . . ? C76 N71 Ru2 125.2(8) . . ? N71 C72 C73 123.6(11) . . ? N71 C72 C82 114.0(10) . . ? C73 C72 C82 122.3(11) . . ? C72 C73 C74 118.0(12) . . ? C72 C73 H73A 121.0 . . ? C74 C73 H73A 121.0 . . ? C75 C74 C73 118.4(11) . . ? C75 C74 H74A 120.8 . . ? C73 C74 H74A 120.8 . . ? C76 C75 C74 120.2(12) . . ? C76 C75 H75A 119.9 . . ? C74 C75 H75A 119.9 . . ? N71 C76 C75 121.7(12) . . ? N71 C76 H76A 119.1 . . ? C75 C76 H76A 119.1 . . ? C82 N81 C86 118.4(10) . . ? C82 N81 Ru2 116.8(8) . . ? C86 N81 Ru2 124.8(8) . . ? N81 C82 C83 122.5(11) . . ? N81 C82 C72 114.2(11) . . ? C83 C82 C72 123.2(11) . . ? C84 C83 C82 120.1(12) . . ? C84 C83 H83A 119.9 . . ? C82 C83 H83A 119.9 . . ? C83 C84 C85 117.3(13) . . ? C83 C84 H84A 121.3 . . ? C85 C84 H84A 121.3 . . ? C86 C85 C84 120.2(12) . . ? C86 C85 H85A 119.9 . . ? C84 C85 H85A 119.9 . . ? N81 C86 C85 121.4(11) . . ? N81 C86 H86A 119.3 . . ? C85 C86 H86A 119.3 . . ? F12 P1 F11 89.3(5) . . ? F12 P1 F16 91.4(4) . . ? F11 P1 F16 89.4(4) . . ? F12 P1 F15 177.8(5) . . ? F11 P1 F15 92.9(5) . . ? F16 P1 F15 88.8(5) . . ? F12 P1 F13 88.9(4) . . ? F11 P1 F13 91.6(5) . . ? F16 P1 F13 179.0(5) . . ? F15 P1 F13 91.0(5) . . ? F12 P1 F14 88.3(5) . . ? F11 P1 F14 177.2(5) . . ? F16 P1 F14 89.4(4) . . ? F15 P1 F14 89.6(5) . . ? F13 P1 F14 89.6(4) . . ? F23 P2 F26 91.7(6) . . ? F23 P2 F21 90.3(4) . . ? F26 P2 F21 90.7(5) . . ? F23 P2 F25 178.0(6) . . ? F26 P2 F25 90.2(6) . . ? F21 P2 F25 88.8(4) . . ? F23 P2 F22 90.2(4) . . ? F26 P2 F22 89.2(5) . . ? F21 P2 F22 179.5(4) . . ? F25 P2 F22 90.7(4) . . ? F23 P2 F24 89.5(5) . . ? F26 P2 F24 178.8(6) . . ? F21 P2 F24 88.8(4) . . ? F25 P2 F24 88.7(5) . . ? F22 P2 F24 91.3(5) . . ? F36' P3 F31 153.7(16) . . ? F36' P3 F31' 95.1(14) . . ? F31 P3 F31' 59.3(13) . . ? F36' P3 F33 90.2(11) . . ? F31 P3 F33 86.6(10) . . ? F31' P3 F33 95.1(8) . . ? F36' P3 F35' 91.3(14) . . ? F31 P3 F35' 114.2(14) . . ? F31' P3 F35' 173.4(14) . . ? F33 P3 F35' 83.2(10) . . ? F36' P3 F32 90.3(11) . . ? F31 P3 F32 93.4(9) . . ? F31' P3 F32 85.8(8) . . ? F33 P3 F32 179.0(6) . . ? F35' P3 F32 95.9(10) . . ? F36' P3 F34 113.5(15) . . ? F31 P3 F34 92.8(14) . . ? F31' P3 F34 149.6(13) . . ? F33 P3 F34 94.9(10) . . ? F35' P3 F34 25.2(10) . . ? F32 P3 F34 84.0(11) . . ? F36' P3 F36 57.9(13) . . ? F31 P3 F36 95.7(14) . . ? F31' P3 F36 38.4(9) . . ? F33 P3 F36 85.7(9) . . ? F35' P3 F36 147.2(13) . . ? F32 P3 F36 95.3(9) . . ? F34 P3 F36 171.4(13) . . ? F36' P3 F35 26.8(13) . . ? F31 P3 F35 178.2(12) . . ? F31' P3 F35 120.7(13) . . ? F33 P3 F35 95.2(9) . . ? F35' P3 F35 65.8(12) . . ? F32 P3 F35 84.8(9) . . ? F34 P3 F35 86.8(12) . . ? F36 P3 F35 84.7(11) . . ? F36' P3 F34' 176.6(15) . . ? F31 P3 F34' 29.7(11) . . ? F31' P3 F34' 88.3(12) . . ? F33 P3 F34' 89.9(8) . . ? F35' P3 F34' 85.4(12) . . ? F32 P3 F34' 89.6(8) . . ? F34 P3 F34' 63.2(12) . . ? F36 P3 F34' 125.4(12) . . ? F35 P3 F34' 149.8(11) . . ? F34' F31 P3 86(3) . . ? F34' F31 F31' 146(3) . . ? P3 F31 F31' 62.7(12) . . ? F36 F31' F31 127(2) . . ? F36 F31' P3 73.3(18) . . ? F31 F31' P3 58.0(11) . . ? F35' F34 P3 77(3) . . ? F35' F34 F34' 128(5) . . ? P3 F34 F34' 60.5(12) . . ? F31 F34' P3 65(2) . . ? F31 F34' F34 121(3) . . ? P3 F34' F34 56.3(10) . . ? F36' F35 P3 64(3) . . ? F36' F35 F35' 117(4) . . ? P3 F35 F35' 55.1(11) . . ? F34 F35' P3 78(4) . . ? F34 F35' F35 125(4) . . ? P3 F35' F35 59.1(11) . . ? F31' F36 F36' 123(3) . . ? F31' F36 P3 68.3(17) . . ? F36' F36 P3 56.6(11) . . ? F35 F36' P3 89(3) . . ? F35 F36' F36 154(4) . . ? P3 F36' F36 65.5(14) . . ? C96 C91 C92 111.9(15) . . ? C96 C91 C97 128.8(15) . . ? C92 C91 C97 119.3(15) . . ? C93 C92 C91 124.6(18) . . ? C93 C92 H92A 117.7 . . ? C91 C92 H92A 117.7 . . ? C92 C93 C94 119(2) . . ? C92 C93 H93A 120.7 . . ? C94 C93 H93A 120.7 . . ? C95 C94 C93 119(2) . . ? C95 C94 H94A 120.4 . . ? C93 C94 H94A 120.4 . . ? C96 C95 C94 118(2) . . ? C96 C95 H95A 120.9 . . ? C94 C95 H95A 120.9 . . ? C91 C96 C95 127.5(18) . . ? C91 C96 H96A 116.3 . . ? C95 C96 H96A 116.3 . . ? C91 C97 H97A 109.5 . . ? C91 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C91 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C102 C101 C103 122.3(17) . 2_655 ? C102 C101 H10A 118.9 . . ? C103 C101 H10A 118.9 2_655 . ? C101 C102 C103 121.2(17) . . ? C101 C102 H10B 119.4 . . ? C103 C102 H10B 119.4 . . ? C104 C103 C101 124(2) . 2_655 ? C104 C103 C102 120(2) . . ? C101 C103 C102 116.5(17) 2_655 . ? C104 C103 H10F 0.8 . . ? C101 C103 H10F 123.2 2_655 . ? C102 C103 H10F 120.3 . . ? C103 C104 H10C 109.5 . . ? C103 C104 H10D 109.5 . . ? C103 C104 H10E 109.5 . . ? C103 C104 H10F 2.0 . . ? H10C C104 H10F 111.4 . . ? H10D C104 H10F 107.9 . . ? H10E C104 H10F 109.1 . . ? N110 C111 C112 170(4) . . ? C111 C112 H11A 109.5 . . ? C111 C112 H11B 109.5 . . ? H11A C112 H11B 109.5 . . ? C111 C112 H11C 109.5 . . ? H11A C112 H11C 109.5 . . ? H11B C112 H11C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.944 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.944 _refine_diff_density_max 1.985 _refine_diff_density_min -1.949 _refine_diff_density_rms 0.175 data_3jsda _database_code_depnum_ccdc_archive 'CCDC 271750' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C62.50 H49 F18 N12 P3 Ru2' _chemical_formula_weight 1605.19 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' 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 Orthorhombic _symmetry_space_group_name_H-M Cmca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1, z+1/2' '-x+1/2, y+1, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y-1/2, -z-1/2' 'x, -y-1/2, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y, -z-1/2' 'x+1/2, -y, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 26.8898(18) _cell_length_b 11.6087(7) _cell_length_c 43.684(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 13636.3(15) _cell_formula_units_Z 8 _cell_measurement_temperature 163(2) _cell_measurement_reflns_used 7018 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 21.56 _exptl_crystal_description rod _exptl_crystal_colour red _exptl_crystal_size_max 0.77 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.564 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6424 _exptl_absorpt_coefficient_mu 0.611 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6503 _exptl_absorpt_correction_T_max 0.9701 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 163(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 47350 _diffrn_reflns_av_R_equivalents 0.0718 _diffrn_reflns_av_sigmaI/netI 0.1015 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_limit_l_max 52 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 25.05 _reflns_number_total 6166 _reflns_number_gt 3081 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1610P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6166 _refine_ls_number_parameters 516 _refine_ls_number_restraints 92 _refine_ls_R_factor_all 0.1442 _refine_ls_R_factor_gt 0.0826 _refine_ls_wR_factor_ref 0.2551 _refine_ls_wR_factor_gt 0.2322 _refine_ls_goodness_of_fit_ref 0.953 _refine_ls_restrained_S_all 0.983 _refine_ls_shift/su_max 1.826 _refine_ls_shift/su_mean 0.017 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 0.11673(3) 0.46847(6) 0.131660(16) 0.0457(3) Uani 1 1 d . . . N1 N 0.0424(3) 0.4228(6) 0.13373(15) 0.0417(19) Uani 1 1 d . . . C2 C 0.0000 0.4598(9) 0.1478(3) 0.040(3) Uani 1 2 d S . . C5 C 0.0255(3) 0.3546(6) 0.11019(18) 0.040(2) Uani 1 1 d . . . N1' N 0.1110(3) 0.3494(6) 0.09645(17) 0.052(2) Uani 1 1 d . . . C2' C 0.0652(5) 0.3049(10) 0.0911(2) 0.073(4) Uani 1 1 d . . . C3' C 0.0576(7) 0.2166(18) 0.0707(5) 0.186(8) Uani 1 1 d U . . H3'A H 0.0257 0.1833 0.0679 0.223 Uiso 1 1 calc R . . C4' C 0.0992(10) 0.178(2) 0.0540(6) 0.226(11) Uani 1 1 d U . . H4'A H 0.0953 0.1161 0.0399 0.271 Uiso 1 1 calc R . . C5' C 0.1473(6) 0.229(2) 0.0578(4) 0.203(12) Uani 1 1 d . . . H5'A H 0.1754 0.2060 0.0461 0.244 Uiso 1 1 calc R . . C6' C 0.1499(5) 0.3121(10) 0.0793(2) 0.076(4) Uani 1 1 d . . . H6'A H 0.1813 0.3473 0.0826 0.092 Uiso 1 1 calc R . . N11 N 0.1913(3) 0.4925(8) 0.1268(2) 0.059(2) Uani 1 1 d . . . C12 C 0.2213(5) 0.4170(11) 0.1424(2) 0.072(4) Uani 1 1 d . . . C13 C 0.2730(6) 0.4230(17) 0.1408(3) 0.106(6) Uani 1 1 d . . . H13A H 0.2926 0.3694 0.1520 0.127 Uiso 1 1 calc R . . C14 C 0.2946(6) 0.500(2) 0.1243(4) 0.116(6) Uani 1 1 d . . . H14A H 0.3298 0.5034 0.1228 0.139 Uiso 1 1 calc R . . C15 C 0.2640(5) 0.5831(14) 0.1079(3) 0.091(4) Uani 1 1 d . . . H15A H 0.2788 0.6417 0.0958 0.109 Uiso 1 1 calc R . . C16 C 0.2131(5) 0.5748(12) 0.1103(3) 0.072(3) Uani 1 1 d . . . H16A H 0.1929 0.6294 0.0999 0.087 Uiso 1 1 calc R . . N21 N 0.1442(4) 0.3404(7) 0.15867(18) 0.058(2) Uani 1 1 d . . . C22 C 0.1941(6) 0.3276(10) 0.1598(3) 0.077(4) Uani 1 1 d . . . C23 C 0.2174(7) 0.2427(14) 0.1779(3) 0.117(7) Uani 1 1 d . . . H23A H 0.2526 0.2370 0.1795 0.141 Uiso 1 1 calc R . . C24 C 0.1851(10) 0.1658(15) 0.1937(4) 0.147(10) Uani 1 1 d . . . H24A H 0.1990 0.1045 0.2053 0.176 Uiso 1 1 calc R . . C25 C 0.1363(8) 0.1775(11) 0.1927(3) 0.107(6) Uani 1 1 d . . . H25A H 0.1150 0.1292 0.2044 0.128 Uiso 1 1 calc R . . C26 C 0.1172(6) 0.2642(10) 0.1736(3) 0.085(4) Uani 1 1 d . . . H26A H 0.0821 0.2682 0.1713 0.102 Uiso 1 1 calc R . . N31 N 0.0949(3) 0.6099(6) 0.10686(16) 0.0374(17) Uani 1 1 d . . . C32 C 0.0940(3) 0.7131(8) 0.1219(2) 0.044(2) Uani 1 1 d . . . C33 C 0.0793(4) 0.8135(8) 0.1073(3) 0.057(3) Uani 1 1 d . . . H33A H 0.0796 0.8847 0.1180 0.068 Uiso 1 1 calc R . . C34 C 0.0642(4) 0.8095(8) 0.0769(3) 0.062(3) Uani 1 1 d . . . H34A H 0.0529 0.8771 0.0669 0.074 Uiso 1 1 calc R . . C35 C 0.0661(4) 0.7065(8) 0.0618(2) 0.051(2) Uani 1 1 d . . . H35A H 0.0566 0.7016 0.0409 0.061 Uiso 1 1 calc R . . C36 C 0.0818(4) 0.6103(8) 0.0773(2) 0.049(3) Uani 1 1 d . . . H36A H 0.0835 0.5397 0.0663 0.059 Uiso 1 1 calc R . . N41 N 0.1196(3) 0.5968(7) 0.16454(19) 0.054(2) Uani 1 1 d . . . C42 C 0.1095(3) 0.7052(7) 0.1536(2) 0.045(2) Uani 1 1 d . . . C43 C 0.1137(4) 0.7990(9) 0.1732(3) 0.065(3) Uani 1 1 d . . . H43A H 0.1060 0.8737 0.1657 0.078 Uiso 1 1 calc R . . C44 C 0.1290(4) 0.7863(11) 0.2036(3) 0.073(4) Uani 1 1 d . . . H44A H 0.1320 0.8506 0.2169 0.087 Uiso 1 1 calc R . . C45 C 0.1390(4) 0.6798(13) 0.2131(3) 0.078(4) Uani 1 1 d . . . H45A H 0.1495 0.6684 0.2336 0.093 Uiso 1 1 calc R . . C46 C 0.1348(4) 0.5839(11) 0.1937(2) 0.068(3) Uani 1 1 d . . . H46A H 0.1427 0.5094 0.2013 0.082 Uiso 1 1 calc R . . C51 C 0.0000 0.5217(8) 0.1775(3) 0.035(3) Uani 1 2 d S . . C52 C 0.0000 0.6413(9) 0.1802(3) 0.037(3) Uani 1 2 d S . . H52A H 0.0000 0.6879 0.1623 0.044 Uiso 1 2 calc SR . . C53 C 0.0000 0.6930(10) 0.2092(3) 0.042(3) Uani 1 2 d S . . H53A H 0.0000 0.7746 0.2109 0.050 Uiso 1 2 calc SR . . C54 C 0.0000 0.6278(11) 0.2348(3) 0.057(4) Uani 1 2 d S . . H54A H 0.0000 0.6633 0.2544 0.069 Uiso 1 2 calc SR . . C55 C 0.0000 0.5112(12) 0.2323(3) 0.075(5) Uani 1 2 d S . . H55A H 0.0000 0.4660 0.2504 0.089 Uiso 1 2 calc SR . . C56 C 0.0000 0.4566(11) 0.2045(3) 0.075(6) Uani 1 2 d S . . H56A H 0.0000 0.3748 0.2036 0.089 Uiso 1 2 calc SR . . P1 P 0.2500 0.4174(10) 0.2500 0.124(3) Uani 1 2 d S . . F11 F 0.1933(3) 0.4193(11) 0.2409(2) 0.163(4) Uani 1 1 d . . . F12 F 0.2655(3) 0.4209(10) 0.21453(18) 0.149(4) Uani 1 1 d . . . F13 F 0.2500 0.5644(17) 0.2500 0.166(6) Uani 1 2 d S . . F14 F 0.2500 0.2696(16) 0.2500 0.173(6) Uani 1 2 d S . . P2 P 0.5000 0.5000 0.0000 0.0472(14) Uani 1 4 d S . . F21 F 0.4409(4) 0.5000 0.0000 0.109(4) Uani 1 2 d S . . F22 F 0.5000 0.3666(5) 0.00264(19) 0.094(4) Uani 1 2 d S . . F23 F 0.5000 0.5135(6) 0.03644(17) 0.077(3) Uani 1 2 d S . . P3 P 0.0000 0.0398(3) 0.16586(10) 0.0665(13) Uani 1 2 d S . . F31 F 0.0408(3) 0.0111(6) 0.19154(17) 0.110(3) Uani 1 1 d . . . F32 F 0.0418(3) 0.0655(5) 0.14230(17) 0.094(2) Uani 1 1 d . . . F33 F 0.0000 -0.0935(6) 0.15633(18) 0.069(2) Uani 1 2 d S . . F34 F 0.0000 0.1712(6) 0.1766(2) 0.088(3) Uani 1 2 d S . . P4 P 0.2916(3) 0.3323(5) 0.03825(16) 0.032(2) Uani 0.25 1 d PD . . F41 F 0.3048(7) 0.3100(14) 0.0717(2) 0.073(5) Uani 0.25 1 d PDU . . F42 F 0.2743(8) 0.3469(14) 0.0028(3) 0.073(5) Uani 0.25 1 d PDU . . F43 F 0.2477(9) 0.419(2) 0.0460(7) 0.187(17) Uani 0.25 1 d PDU . . F44 F 0.3318(8) 0.245(2) 0.0253(5) 0.141(12) Uani 0.25 1 d PDU . . F45 F 0.3333(8) 0.422(2) 0.0308(5) 0.110(9) Uani 0.25 1 d PDU . . F46 F 0.2569(16) 0.218(3) 0.0370(8) 0.33(4) Uani 0.25 1 d PDU . . C91 C 0.1204(12) 0.5000 0.0000 0.162(11) Uani 1 2 d SU . . H91A H 0.1561 0.5000 0.0000 0.195 Uiso 0.50 2 d SPR . . C92 C 0.0753(12) 0.600(2) -0.0125(5) 0.093(8) Uani 0.50 1 d PU . . H92 H 0.0815 0.6730 -0.0217 0.111 Uiso 0.50 1 calc PR . . C93 C 0.0300(10) 0.5537(17) -0.0062(5) 0.076(7) Uani 0.50 1 d PU . . H93 H -0.0002 0.5939 -0.0113 0.092 Uiso 1 2 d SR . . C94 C 0.184(4) 0.5000 0.0000 0.32(5) Uani 0.50 2 d SPU . . H94A H 0.1965 0.4223 -0.0046 0.478 Uiso 0.25 1 calc PR . . H94B H 0.1965 0.5239 0.0202 0.478 Uiso 0.25 1 calc PR . . H94C H 0.1965 0.5538 -0.0156 0.478 Uiso 0.25 1 calc PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0567(6) 0.0458(5) 0.0346(5) -0.0159(3) -0.0117(4) 0.0148(4) N1 0.063(6) 0.034(4) 0.028(4) -0.009(3) -0.001(4) 0.001(4) C2 0.066(10) 0.030(6) 0.022(6) 0.002(5) 0.000 0.000 C5 0.064(6) 0.031(4) 0.026(5) -0.003(3) 0.002(4) 0.000(4) N1' 0.064(6) 0.053(5) 0.039(5) -0.020(4) -0.015(4) 0.016(4) C2' 0.075(9) 0.078(7) 0.066(8) -0.053(6) -0.006(7) 0.015(6) C3' 0.118(12) 0.225(15) 0.216(15) -0.184(13) 0.016(11) -0.003(11) C4' 0.185(17) 0.264(17) 0.228(17) -0.192(15) 0.043(14) -0.001(14) C5' 0.068(11) 0.34(3) 0.21(2) -0.23(2) -0.016(12) 0.010(15) C6' 0.073(9) 0.085(8) 0.071(8) -0.050(7) -0.003(7) 0.019(6) N11 0.056(6) 0.076(6) 0.045(5) -0.029(4) -0.008(5) 0.028(5) C12 0.074(9) 0.103(9) 0.039(6) -0.028(6) -0.020(6) 0.049(8) C13 0.075(12) 0.180(17) 0.062(10) -0.022(10) -0.013(8) 0.081(11) C14 0.051(9) 0.22(2) 0.078(12) -0.052(12) 0.001(9) 0.035(12) C15 0.048(9) 0.153(13) 0.072(9) -0.045(9) 0.004(7) 0.010(8) C16 0.058(9) 0.100(9) 0.059(8) -0.026(7) 0.001(7) 0.024(7) N21 0.081(7) 0.059(5) 0.035(5) -0.011(4) -0.017(5) 0.015(5) C22 0.107(11) 0.077(8) 0.046(7) -0.024(6) -0.033(7) 0.044(8) C23 0.156(17) 0.134(13) 0.061(10) -0.036(9) -0.072(11) 0.077(13) C24 0.26(3) 0.110(13) 0.074(12) 0.004(9) -0.104(16) 0.046(16) C25 0.178(18) 0.061(8) 0.082(10) 0.018(7) -0.079(11) -0.002(9) C26 0.122(12) 0.069(8) 0.065(8) -0.019(7) -0.048(8) 0.005(8) N31 0.030(4) 0.038(4) 0.044(5) -0.013(3) -0.002(4) 0.002(3) C32 0.023(5) 0.044(5) 0.064(7) -0.019(5) 0.009(5) -0.009(4) C33 0.057(7) 0.033(5) 0.081(8) -0.008(5) 0.023(6) -0.007(5) C34 0.057(7) 0.045(6) 0.083(8) 0.012(5) 0.004(6) 0.006(5) C35 0.046(6) 0.047(5) 0.059(6) 0.001(5) 0.005(5) 0.006(5) C36 0.050(7) 0.042(5) 0.056(7) -0.014(5) -0.007(5) 0.000(5) N41 0.031(5) 0.068(5) 0.063(6) -0.031(4) -0.004(4) 0.003(4) C42 0.029(6) 0.041(5) 0.065(7) -0.026(5) 0.013(5) -0.003(4) C43 0.043(7) 0.072(7) 0.079(8) -0.044(6) 0.018(6) -0.016(5) C44 0.050(8) 0.083(8) 0.085(9) -0.052(7) 0.006(6) -0.012(6) C45 0.056(8) 0.130(11) 0.047(7) -0.050(7) -0.010(6) -0.005(8) C46 0.064(8) 0.099(8) 0.043(6) -0.037(6) -0.013(6) 0.005(6) C51 0.057(9) 0.019(5) 0.030(7) -0.005(5) 0.000 0.000 C52 0.032(7) 0.043(7) 0.035(7) -0.003(5) 0.000 0.000 C53 0.043(8) 0.033(6) 0.050(8) -0.019(6) 0.000 0.000 C54 0.095(12) 0.044(8) 0.032(8) -0.016(6) 0.000 0.000 C55 0.149(18) 0.051(9) 0.024(7) 0.004(6) 0.000 0.000 C56 0.165(18) 0.035(7) 0.023(7) 0.009(6) 0.000 0.000 P1 0.060(4) 0.270(10) 0.043(3) 0.000 0.007(3) 0.000 F11 0.073(6) 0.302(13) 0.113(7) 0.081(8) -0.001(5) -0.006(7) F12 0.122(8) 0.255(11) 0.070(5) -0.011(6) 0.008(5) -0.059(7) F13 0.167(15) 0.225(17) 0.107(11) 0.000 0.046(10) 0.000 F14 0.166(15) 0.206(16) 0.149(13) 0.000 -0.072(11) 0.000 P2 0.089(5) 0.022(2) 0.031(3) -0.0034(17) 0.000 0.000 F21 0.072(7) 0.137(9) 0.120(9) -0.068(7) 0.000 0.000 F22 0.198(11) 0.014(3) 0.069(6) -0.007(3) 0.000 0.000 F23 0.152(9) 0.042(4) 0.038(5) -0.003(3) 0.000 0.000 P3 0.106(4) 0.0331(19) 0.061(3) -0.0087(17) 0.000 0.000 F31 0.169(8) 0.076(4) 0.084(5) -0.011(4) -0.040(5) 0.002(4) F32 0.136(7) 0.053(4) 0.093(5) -0.008(3) 0.037(5) -0.009(4) F33 0.100(7) 0.038(4) 0.069(5) -0.012(4) 0.000 0.000 F34 0.121(9) 0.037(4) 0.105(7) -0.025(4) 0.000 0.000 P4 0.055(6) 0.014(3) 0.027(5) 0.003(3) 0.028(4) 0.009(4) F41 0.130(12) 0.054(8) 0.037(8) -0.023(6) 0.035(8) 0.024(8) F42 0.130(12) 0.054(8) 0.037(8) -0.023(6) 0.035(8) 0.024(8) F43 0.22(2) 0.21(2) 0.13(2) -0.065(18) -0.006(18) 0.034(19) F44 0.124(19) 0.19(2) 0.105(17) -0.070(16) -0.052(15) 0.022(16) F45 0.133(18) 0.119(15) 0.079(14) 0.074(13) -0.060(13) -0.068(14) F46 0.32(4) 0.34(4) 0.33(4) 0.03(2) 0.03(2) 0.02(2) C91 0.18(2) 0.209(19) 0.096(14) -0.068(14) 0.000 0.000 C92 0.137(18) 0.072(13) 0.069(13) -0.021(11) 0.013(14) -0.029(13) C93 0.095(15) 0.076(13) 0.058(12) -0.004(10) 0.004(11) 0.009(10) C94 0.31(5) 0.33(5) 0.31(5) -0.01(2) 0.000 0.000 _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 N21 2.037(8) . ? Ru1 N11 2.036(10) . ? Ru1 N31 2.053(7) . ? Ru1 N41 2.071(7) . ? Ru1 N1 2.069(8) . ? Ru1 N1' 2.073(7) . ? N1 C2 1.365(9) . ? N1 C5 1.375(10) . ? C2 N1 1.365(9) 12 ? C2 C51 1.485(15) . ? C5 C5 1.370(18) 12 ? C5 C2' 1.474(13) . ? N1' C2' 1.355(13) . ? N1' C6' 1.359(13) . ? C2' C3' 1.374(16) . ? C3' C4' 1.41(2) . ? C3' H3'A 0.9500 . ? C4' C5' 1.43(3) . ? C4' H4'A 0.9500 . ? C5' C6' 1.345(16) . ? C5' H5'A 0.9500 . ? C6' H6'A 0.9500 . ? N11 C16 1.332(15) . ? N11 C12 1.375(14) . ? C12 C13 1.393(19) . ? C12 C22 1.479(17) . ? C13 C14 1.29(2) . ? C13 H13A 0.9500 . ? C14 C15 1.45(2) . ? C14 H14A 0.9500 . ? C15 C16 1.375(17) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? N21 C26 1.317(15) . ? N21 C22 1.353(14) . ? C22 C23 1.410(16) . ? C23 C24 1.42(3) . ? C23 H23A 0.9500 . ? C24 C25 1.32(2) . ? C24 H24A 0.9500 . ? C25 C26 1.405(16) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? N31 C36 1.340(11) . ? N31 C32 1.367(10) . ? C32 C33 1.386(13) . ? C32 C42 1.450(14) . ? C33 C34 1.388(14) . ? C33 H33A 0.9500 . ? C34 C35 1.367(13) . ? C34 H34A 0.9500 . ? C35 C36 1.371(12) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? N41 C46 1.348(12) . ? N41 C42 1.372(12) . ? C42 C43 1.387(12) . ? C43 C44 1.400(16) . ? C43 H43A 0.9500 . ? C44 C45 1.331(16) . ? C44 H44A 0.9500 . ? C45 C46 1.402(14) . ? C45 H45A 0.9500 . ? C46 H46A 0.9500 . ? C51 C52 1.393(14) . ? C51 C56 1.402(16) . ? C52 C53 1.404(15) . ? C52 H52A 0.9500 . ? C53 C54 1.349(17) . ? C53 H53A 0.9500 . ? C54 C55 1.359(17) . ? C54 H54A 0.9500 . ? C55 C56 1.367(18) . ? C55 H55A 0.9500 . ? C56 H56A 0.9500 . ? P1 F11 1.575(8) . ? P1 F11 1.575(8) 7_545 ? P1 F12 1.605(8) . ? P1 F12 1.605(8) 7_545 ? P1 F14 1.715(19) . ? P1 F13 1.707(19) . ? P2 F22 1.553(6) 9_665 ? P2 F22 1.553(6) . ? P2 F21 1.588(10) . ? P2 F21 1.588(10) 9_665 ? P2 F23 1.599(7) 9_665 ? P2 F23 1.600(7) . ? P3 F32 1.554(7) 12 ? P3 F32 1.554(7) . ? P3 F34 1.597(8) . ? P3 F31 1.604(8) . ? P3 F31 1.604(8) 12 ? P3 F33 1.602(7) . ? P4 F41 1.528(9) . ? P4 F45 1.565(9) . ? P4 F43 1.587(9) . ? P4 F44 1.588(9) . ? P4 F46 1.619(9) . ? P4 F42 1.627(9) . ? C91 C94 1.72(10) . ? C91 C92 1.77(3) 4_565 ? C91 C92 1.77(3) . ? C91 H91A 0.9600 . ? C92 C93 1.36(3) . ? C92 H92 0.9500 . ? C93 C93 1.36(4) 4_565 ? C93 C93 1.61(5) 12 ? C93 H93 0.9635 . ? C94 H91A 0.7584 . ? C94 H94A 1.2327 . ? C94 H94B 1.2327 . ? C94 H94C 1.2327 . ? 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 N21 Ru1 N11 78.7(4) . . ? N21 Ru1 N31 173.4(3) . . ? N11 Ru1 N31 96.7(4) . . ? N21 Ru1 N41 96.3(3) . . ? N11 Ru1 N41 86.4(3) . . ? N31 Ru1 N41 78.5(3) . . ? N21 Ru1 N1 97.9(4) . . ? N11 Ru1 N1 172.3(3) . . ? N31 Ru1 N1 87.2(3) . . ? N41 Ru1 N1 100.9(3) . . ? N21 Ru1 N1' 88.3(3) . . ? N11 Ru1 N1' 95.0(3) . . ? N31 Ru1 N1' 96.9(3) . . ? N41 Ru1 N1' 175.4(3) . . ? N1 Ru1 N1' 77.9(3) . . ? C2 N1 C5 103.9(8) . . ? C2 N1 Ru1 138.3(6) . . ? C5 N1 Ru1 115.8(6) . . ? N1 C2 N1 113.4(10) 12 . ? N1 C2 C51 123.1(5) 12 . ? N1 C2 C51 123.1(5) . . ? C5 C5 N1 109.3(5) 12 . ? C5 C5 C2' 136.5(6) 12 . ? N1 C5 C2' 114.1(8) . . ? C2' N1' C6' 118.8(8) . . ? C2' N1' Ru1 116.8(6) . . ? C6' N1' Ru1 124.4(7) . . ? N1' C2' C3' 122.1(12) . . ? N1' C2' C5 114.3(8) . . ? C3' C2' C5 123.5(13) . . ? C4' C3' C2' 117.2(18) . . ? C4' C3' H3'A 121.4 . . ? C2' C3' H3'A 121.4 . . ? C3' C4' C5' 121.5(16) . . ? C3' C4' H4'A 119.3 . . ? C5' C4' H4'A 119.3 . . ? C6' C5' C4' 115.2(15) . . ? C6' C5' H5'A 122.4 . . ? C4' C5' H5'A 122.4 . . ? N1' C6' C5' 125.0(13) . . ? N1' C6' H6'A 117.5 . . ? C5' C6' H6'A 117.5 . . ? C16 N11 C12 117.9(11) . . ? C16 N11 Ru1 126.1(8) . . ? C12 N11 Ru1 116.0(10) . . ? N11 C12 C13 121.9(14) . . ? N11 C12 C22 114.5(12) . . ? C13 C12 C22 123.6(13) . . ? C14 C13 C12 120.8(15) . . ? C14 C13 H13A 119.6 . . ? C12 C13 H13A 119.6 . . ? C13 C14 C15 118.7(15) . . ? C13 C14 H14A 120.6 . . ? C15 C14 H14A 120.7 . . ? C16 C15 C14 118.7(15) . . ? C16 C15 H15A 120.6 . . ? C14 C15 H15A 120.6 . . ? N11 C16 C15 121.9(13) . . ? N11 C16 H16A 119.0 . . ? C15 C16 H16A 119.0 . . ? C26 N21 C22 117.0(11) . . ? C26 N21 Ru1 125.3(9) . . ? C22 N21 Ru1 117.5(8) . . ? N21 C22 C23 122.6(15) . . ? N21 C22 C12 113.2(10) . . ? C23 C22 C12 124.0(15) . . ? C22 C23 C24 116.0(17) . . ? C22 C23 H23A 122.0 . . ? C24 C23 H23A 122.0 . . ? C25 C24 C23 121.7(16) . . ? C25 C24 H24A 119.1 . . ? C23 C24 H24A 119.1 . . ? C24 C25 C26 117.2(17) . . ? C24 C25 H25A 121.4 . . ? C26 C25 H25A 121.4 . . ? N21 C26 C25 125.1(15) . . ? N21 C26 H26A 117.5 . . ? C25 C26 H26A 117.5 . . ? C36 N31 C32 117.2(8) . . ? C36 N31 Ru1 125.9(6) . . ? C32 N31 Ru1 116.9(6) . . ? N31 C32 C33 121.3(9) . . ? N31 C32 C42 113.6(8) . . ? C33 C32 C42 125.1(8) . . ? C32 C33 C34 119.7(9) . . ? C32 C33 H33A 120.2 . . ? C34 C33 H33A 120.2 . . ? C35 C34 C33 118.7(9) . . ? C35 C34 H34A 120.7 . . ? C33 C34 H34A 120.7 . . ? C34 C35 C36 119.2(10) . . ? C34 C35 H35A 120.4 . . ? C36 C35 H35A 120.4 . . ? N31 C36 C35 123.9(8) . . ? N31 C36 H36A 118.1 . . ? C35 C36 H36A 118.1 . . ? C46 N41 C42 119.3(9) . . ? C46 N41 Ru1 126.0(7) . . ? C42 N41 Ru1 114.3(6) . . ? N41 C42 C43 119.4(10) . . ? N41 C42 C32 116.5(7) . . ? C43 C42 C32 124.1(9) . . ? C42 C43 C44 121.7(11) . . ? C42 C43 H43A 119.2 . . ? C44 C43 H43A 119.2 . . ? C45 C44 C43 116.9(10) . . ? C45 C44 H44A 121.6 . . ? C43 C44 H44A 121.6 . . ? C44 C45 C46 122.3(11) . . ? C44 C45 H45A 118.9 . . ? C46 C45 H45A 118.9 . . ? N41 C46 C45 120.4(12) . . ? N41 C46 H46A 119.8 . . ? C45 C46 H46A 119.8 . . ? C52 C51 C56 117.9(11) . . ? C52 C51 C2 123.7(10) . . ? C56 C51 C2 118.4(9) . . ? C51 C52 C53 120.0(11) . . ? C51 C52 H52A 120.0 . . ? C53 C52 H52A 120.0 . . ? C54 C53 C52 120.6(11) . . ? C54 C53 H53A 119.7 . . ? C52 C53 H53A 119.7 . . ? C53 C54 C55 119.5(12) . . ? C53 C54 H54A 120.2 . . ? C55 C54 H54A 120.2 . . ? C54 C55 C56 122.2(13) . . ? C54 C55 H55A 118.9 . . ? C56 C55 H55A 118.9 . . ? C55 C56 C51 119.8(12) . . ? C55 C56 H56A 120.1 . . ? C51 C56 H56A 120.1 . . ? F11 P1 F11 178.3(12) . 7_545 ? F11 P1 F12 90.5(5) . . ? F11 P1 F12 89.5(5) 7_545 . ? F11 P1 F12 89.5(5) . 7_545 ? F11 P1 F12 90.5(5) 7_545 7_545 ? F12 P1 F12 177.0(12) . 7_545 ? F11 P1 F14 90.8(6) . . ? F11 P1 F14 90.8(6) 7_545 . ? F12 P1 F14 91.5(6) . . ? F12 P1 F14 91.5(6) 7_545 . ? F11 P1 F13 89.2(6) . . ? F11 P1 F13 89.2(6) 7_545 . ? F12 P1 F13 88.5(6) . . ? F12 P1 F13 88.5(6) 7_545 . ? F14 P1 F13 180.000(7) . . ? F22 P2 F22 180.0(6) 9_665 . ? F22 P2 F21 90.0 9_665 . ? F22 P2 F21 90.0 . . ? F22 P2 F21 90.0 9_665 9_665 ? F22 P2 F21 90.0 . 9_665 ? F21 P2 F21 180.0 . 9_665 ? F22 P2 F23 91.3(4) 9_665 9_665 ? F22 P2 F23 88.7(4) . 9_665 ? F21 P2 F23 90.0 . 9_665 ? F21 P2 F23 90.0 9_665 9_665 ? F22 P2 F23 88.7(4) 9_665 . ? F22 P2 F23 91.3(4) . . ? F21 P2 F23 90.0 . . ? F21 P2 F23 90.0 9_665 . ? F23 P2 F23 180.00(5) 9_665 . ? F32 P3 F32 92.8(7) 12 . ? F32 P3 F34 90.6(4) 12 . ? F32 P3 F34 90.6(4) . . ? F32 P3 F31 176.8(5) 12 . ? F32 P3 F31 90.5(5) . . ? F34 P3 F31 89.6(4) . . ? F32 P3 F31 90.5(5) 12 12 ? F32 P3 F31 176.8(5) . 12 ? F34 P3 F31 89.6(4) . 12 ? F31 P3 F31 86.3(7) . 12 ? F32 P3 F33 90.8(3) 12 . ? F32 P3 F33 90.8(3) . . ? F34 P3 F33 178.0(5) . . ? F31 P3 F33 89.0(4) . . ? F31 P3 F33 89.0(4) 12 . ? F41 P4 F45 98.2(9) . . ? F41 P4 F43 94.4(10) . . ? F45 P4 F43 98.9(14) . . ? F41 P4 F44 94.2(9) . . ? F45 P4 F44 82.2(14) . . ? F43 P4 F44 171.1(16) . . ? F41 P4 F46 91.7(10) . . ? F45 P4 F46 162(2) . . ? F43 P4 F46 95.6(14) . . ? F44 P4 F46 81.8(14) . . ? F41 P4 F42 175.2(8) . . ? F45 P4 F42 86.5(9) . . ? F43 P4 F42 85.7(13) . . ? F44 P4 F42 85.6(10) . . ? F46 P4 F42 83.5(10) . . ? C94 C91 C92 133.3(12) . 4_565 ? C94 C91 C92 133.3(12) . . ? C92 C91 C92 93(2) 4_565 . ? C94 C91 H91A 0.0 . . ? C92 C91 H91A 133.3 4_565 . ? C92 C91 H91A 133.3 . . ? C93 C92 C91 107(2) . . ? C93 C92 H92 126.6 . . ? C91 C92 H92 126.6 . . ? C92 C93 C93 116.5(16) . 4_565 ? C92 C93 C93 153.5(16) . 12 ? C93 C93 C93 90.000(5) 4_565 12 ? C92 C93 H93 121.0 . . ? C93 C93 H93 122.4 4_565 . ? C93 C93 H93 32.5 12 . ? C91 C94 H91A 0.0 . . ? C91 C94 H94A 131.4 . . ? H91A C94 H94A 131.4 . . ? C91 C94 H94B 131.4 . . ? H91A C94 H94B 131.4 . . ? H94A C94 H94B 81.1 . . ? C91 C94 H94C 131.4 . . ? H91A C94 H94C 131.4 . . ? H94A C94 H94C 81.1 . . ? H94B C94 H94C 81.1 . . ? 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 N21 Ru1 N1 C2 104.9(10) . . . . ? N11 Ru1 N1 C2 169(2) . . . . ? N31 Ru1 N1 C2 -70.9(10) . . . . ? N41 Ru1 N1 C2 6.8(10) . . . . ? N1' Ru1 N1 C2 -168.6(10) . . . . ? N21 Ru1 N1 C5 -94.7(6) . . . . ? N11 Ru1 N1 C5 -31(3) . . . . ? N31 Ru1 N1 C5 89.5(6) . . . . ? N41 Ru1 N1 C5 167.3(6) . . . . ? N1' Ru1 N1 C5 -8.2(6) . . . . ? C5 N1 C2 N1 -2.6(12) . . . 12 ? Ru1 N1 C2 N1 159.3(4) . . . 12 ? C5 N1 C2 C51 170.2(9) . . . . ? Ru1 N1 C2 C51 -27.9(16) . . . . ? C2 N1 C5 C5 1.5(7) . . . 12 ? Ru1 N1 C5 C5 -165.2(3) . . . 12 ? C2 N1 C5 C2' 179.3(9) . . . . ? Ru1 N1 C5 C2' 12.6(9) . . . . ? N21 Ru1 N1' C2' 100.6(8) . . . . ? N11 Ru1 N1' C2' 179.1(8) . . . . ? N31 Ru1 N1' C2' -83.5(8) . . . . ? N41 Ru1 N1' C2' -73(4) . . . . ? N1 Ru1 N1' C2' 2.1(8) . . . . ? N21 Ru1 N1' C6' -77.7(9) . . . . ? N11 Ru1 N1' C6' 0.8(9) . . . . ? N31 Ru1 N1' C6' 98.1(9) . . . . ? N41 Ru1 N1' C6' 109(4) . . . . ? N1 Ru1 N1' C6' -176.2(9) . . . . ? C6' N1' C2' C3' 5(2) . . . . ? Ru1 N1' C2' C3' -173.0(14) . . . . ? C6' N1' C2' C5 -177.8(9) . . . . ? Ru1 N1' C2' C5 3.8(13) . . . . ? C5 C5 C2' N1' 166.3(5) 12 . . . ? N1 C5 C2' N1' -10.7(13) . . . . ? C5 C5 C2' C3' -16.9(19) 12 . . . ? N1 C5 C2' C3' 166.1(15) . . . . ? N1' C2' C3' C4' -3(3) . . . . ? C5 C2' C3' C4' -179.9(19) . . . . ? C2' C3' C4' C5' -1(4) . . . . ? C3' C4' C5' C6' 3(4) . . . . ? C2' N1' C6' C5' -3(2) . . . . ? Ru1 N1' C6' C5' 175.0(16) . . . . ? C4' C5' C6' N1' -1(3) . . . . ? N21 Ru1 N11 C16 -178.6(9) . . . . ? N31 Ru1 N11 C16 -3.4(9) . . . . ? N41 Ru1 N11 C16 -81.4(8) . . . . ? N1 Ru1 N11 C16 117(2) . . . . ? N1' Ru1 N11 C16 94.2(8) . . . . ? N21 Ru1 N11 C12 0.5(7) . . . . ? N31 Ru1 N11 C12 175.7(7) . . . . ? N41 Ru1 N11 C12 97.7(7) . . . . ? N1 Ru1 N11 C12 -64(3) . . . . ? N1' Ru1 N11 C12 -86.8(7) . . . . ? C16 N11 C12 C13 -1.6(15) . . . . ? Ru1 N11 C12 C13 179.3(9) . . . . ? C16 N11 C12 C22 -179.4(9) . . . . ? Ru1 N11 C12 C22 1.5(11) . . . . ? N11 C12 C13 C14 0(2) . . . . ? C22 C12 C13 C14 177.3(14) . . . . ? C12 C13 C14 C15 1(2) . . . . ? C13 C14 C15 C16 -1(2) . . . . ? C12 N11 C16 C15 2.2(15) . . . . ? Ru1 N11 C16 C15 -178.8(8) . . . . ? C14 C15 C16 N11 -1.0(17) . . . . ? N11 Ru1 N21 C26 -178.1(9) . . . . ? N31 Ru1 N21 C26 135(3) . . . . ? N41 Ru1 N21 C26 96.8(8) . . . . ? N1 Ru1 N21 C26 -5.2(9) . . . . ? N1' Ru1 N21 C26 -82.7(9) . . . . ? N11 Ru1 N21 C22 -2.6(7) . . . . ? N31 Ru1 N21 C22 -49(3) . . . . ? N41 Ru1 N21 C22 -87.7(7) . . . . ? N1 Ru1 N21 C22 170.3(7) . . . . ? N1' Ru1 N21 C22 92.8(7) . . . . ? C26 N21 C22 C23 -4.7(15) . . . . ? Ru1 N21 C22 C23 179.5(8) . . . . ? C26 N21 C22 C12 -180.0(9) . . . . ? Ru1 N21 C22 C12 4.1(11) . . . . ? N11 C12 C22 N21 -3.6(13) . . . . ? C13 C12 C22 N21 178.7(10) . . . . ? N11 C12 C22 C23 -178.9(9) . . . . ? C13 C12 C22 C23 3.4(17) . . . . ? N21 C22 C23 C24 3.5(18) . . . . ? C12 C22 C23 C24 178.3(12) . . . . ? C22 C23 C24 C25 -3(2) . . . . ? C23 C24 C25 C26 4(2) . . . . ? C22 N21 C26 C25 5.8(16) . . . . ? Ru1 N21 C26 C25 -178.6(9) . . . . ? C24 C25 C26 N21 -6(2) . . . . ? N21 Ru1 N31 C36 142(3) . . . . ? N11 Ru1 N31 C36 96.3(8) . . . . ? N41 Ru1 N31 C36 -178.7(8) . . . . ? N1 Ru1 N31 C36 -77.0(8) . . . . ? N1' Ru1 N31 C36 0.4(8) . . . . ? N21 Ru1 N31 C32 -37(3) . . . . ? N11 Ru1 N31 C32 -83.1(6) . . . . ? N41 Ru1 N31 C32 1.9(6) . . . . ? N1 Ru1 N31 C32 103.6(6) . . . . ? N1' Ru1 N31 C32 -179.0(6) . . . . ? C36 N31 C32 C33 1.2(13) . . . . ? Ru1 N31 C32 C33 -179.3(7) . . . . ? C36 N31 C32 C42 -179.0(8) . . . . ? Ru1 N31 C32 C42 0.4(10) . . . . ? N31 C32 C33 C34 1.2(14) . . . . ? C42 C32 C33 C34 -178.5(9) . . . . ? C32 C33 C34 C35 -2.4(15) . . . . ? C33 C34 C35 C36 1.2(15) . . . . ? C32 N31 C36 C35 -2.5(14) . . . . ? Ru1 N31 C36 C35 178.1(7) . . . . ? C34 C35 C36 N31 1.3(15) . . . . ? N21 Ru1 N41 C46 -1.2(9) . . . . ? N11 Ru1 N41 C46 -79.4(9) . . . . ? N31 Ru1 N41 C46 -177.0(9) . . . . ? N1 Ru1 N41 C46 98.1(8) . . . . ? N1' Ru1 N41 C46 172(4) . . . . ? N21 Ru1 N41 C42 171.8(7) . . . . ? N11 Ru1 N41 C42 93.6(7) . . . . ? N31 Ru1 N41 C42 -4.0(6) . . . . ? N1 Ru1 N41 C42 -88.8(6) . . . . ? N1' Ru1 N41 C42 -14(5) . . . . ? C46 N41 C42 C43 -2.0(13) . . . . ? Ru1 N41 C42 C43 -175.6(7) . . . . ? C46 N41 C42 C32 179.1(8) . . . . ? Ru1 N41 C42 C32 5.5(10) . . . . ? N31 C32 C42 N41 -4.0(11) . . . . ? C33 C32 C42 N41 175.8(9) . . . . ? N31 C32 C42 C43 177.2(8) . . . . ? C33 C32 C42 C43 -3.1(14) . . . . ? N41 C42 C43 C44 1.4(14) . . . . ? C32 C42 C43 C44 -179.8(9) . . . . ? C42 C43 C44 C45 -0.3(16) . . . . ? C43 C44 C45 C46 0.0(18) . . . . ? C42 N41 C46 C45 1.7(15) . . . . ? Ru1 N41 C46 C45 174.5(8) . . . . ? C44 C45 C46 N41 -0.7(18) . . . . ? N1 C2 C51 C52 -94.0(9) 12 . . . ? N1 C2 C51 C52 94.0(9) . . . . ? N1 C2 C51 C56 86.0(9) 12 . . . ? N1 C2 C51 C56 -86.0(9) . . . . ? C56 C51 C52 C53 0.000(4) . . . . ? C2 C51 C52 C53 180.000(3) . . . . ? C51 C52 C53 C54 0.000(5) . . . . ? C52 C53 C54 C55 0.000(5) . . . . ? C53 C54 C55 C56 0.000(6) . . . . ? C54 C55 C56 C51 0.000(5) . . . . ? C52 C51 C56 C55 0.000(5) . . . . ? C2 C51 C56 C55 180.000(4) . . . . ? C94 C91 C92 C93 -179.2(11) . . . . ? C92 C91 C92 C93 0.8(11) 4_565 . . . ? C91 C92 C93 C93 -2(3) . . . 4_565 ? C91 C92 C93 C93 -179(100) . . . 12 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.817 _refine_diff_density_min -1.081 _refine_diff_density_rms 0.148