# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1638 # Note CIF data available for structure 8 only data_s92 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H40 F18 N11 P3 Ru' _chemical_formula_weight 1066.69 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 Pna2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 12.8413(3) _cell_length_b 23.9689(3) _cell_length_c 14.0305(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4318.47(19) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour reddish-brown _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.641 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2144 _exptl_absorpt_coefficient_mu 0.589 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.9168 _exptl_absorpt_correction_T_max 0.9434 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45910 _diffrn_reflns_av_R_equivalents 0.1226 _diffrn_reflns_av_sigmaI/netI 0.1062 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8434 _reflns_number_gt 5692 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^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 SHELXL _refine_ls_extinction_coef 0.00025(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.13(3) _refine_ls_number_reflns 8434 _refine_ls_number_parameters 588 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0972 _refine_ls_R_factor_gt 0.0482 _refine_ls_wR_factor_ref 0.0979 _refine_ls_wR_factor_gt 0.0867 _refine_ls_goodness_of_fit_ref 0.958 _refine_ls_restrained_S_all 0.958 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.52844(3) 0.367148(14) 0.44698(4) 0.02432(11) Uani 1 1 d . . . N1 N 0.5502(3) 0.28106(14) 0.4445(4) 0.0277(9) Uani 1 1 d . . . N2 N 0.5040(3) 0.45147(14) 0.4429(4) 0.0257(9) Uani 1 1 d . . . N3 N 0.4323(3) 0.73864(14) 0.4418(4) 0.0285(9) Uani 1 1 d . . . N4 N 0.3671(3) 0.35153(19) 0.4250(3) 0.0344(12) Uani 1 1 d . . . H4A H 0.3558 0.3141 0.4230 0.29(7) Uiso 1 1 calc R . . H4B H 0.3468 0.3671 0.3688 0.15(4) Uiso 1 1 calc R . . H4C H 0.3298 0.3667 0.4736 0.06(2) Uiso 1 1 calc R . . N5 N 0.5487(4) 0.3697(2) 0.2958(4) 0.0338(13) Uani 1 1 d . . . H5A H 0.5622 0.3347 0.2738 0.19(5) Uiso 1 1 calc R . . H5B H 0.6029 0.3926 0.2812 0.08(3) Uiso 1 1 calc R . . H5C H 0.4895 0.3829 0.2680 0.11(3) Uiso 1 1 calc R . . N6 N 0.6918(3) 0.37983(19) 0.4745(3) 0.0332(12) Uani 1 1 d . . . H6A H 0.7242 0.3462 0.4794 0.09(2) Uiso 1 1 calc R . . H6B H 0.6997 0.3990 0.5300 0.21(6) Uiso 1 1 calc R . . H6C H 0.7205 0.3996 0.4258 0.13(3) Uiso 1 1 calc R . . N7 N 0.5066(4) 0.36509(19) 0.5987(4) 0.0317(13) Uani 1 1 d . . . H7A H 0.5141 0.3295 0.6200 0.06(2) Uiso 1 1 calc R . . H7B H 0.4416 0.3776 0.6131 0.07(2) Uiso 1 1 calc R . . H7C H 0.5548 0.3873 0.6272 0.08(3) Uiso 1 1 calc R . . C1 C 0.6220(4) 0.2575(2) 0.3857(4) 0.0301(13) Uani 1 1 d . . . H1 H 0.6680 0.2810 0.3511 0.028(14) Uiso 1 1 calc R . . C2 C 0.6300(4) 0.2006(2) 0.3749(4) 0.0342(14) Uani 1 1 d . . . H2 H 0.6783 0.1853 0.3309 0.056(19) Uiso 1 1 calc R . . C3 C 0.5670(4) 0.1661(2) 0.4288(4) 0.0359(15) Uani 1 1 d . . . H3 H 0.5740 0.1267 0.4248 0.041(15) Uiso 1 1 calc R . . C4 C 0.4945(5) 0.1894(2) 0.4878(4) 0.0395(15) Uani 1 1 d . . . H4 H 0.4491 0.1665 0.5241 0.07(2) Uiso 1 1 calc R . . C5 C 0.4881(4) 0.2462(2) 0.4941(4) 0.0303(13) Uani 1 1 d . . . H5 H 0.4374 0.2619 0.5355 0.10(3) Uiso 1 1 calc R . . C6 C 0.5694(4) 0.4855(2) 0.3953(4) 0.0264(12) Uani 1 1 d . . . H6 H 0.6273 0.4691 0.3636 0.008(11) Uiso 1 1 calc R . . C7 C 0.5571(4) 0.5434(2) 0.3897(3) 0.0252(13) Uani 1 1 d . . . C8 C 0.4707(3) 0.56717(17) 0.4381(5) 0.0238(11) Uani 1 1 d . . . C9 C 0.4022(4) 0.5322(2) 0.4888(4) 0.0264(12) Uani 1 1 d . . . C10 C 0.4227(4) 0.4753(2) 0.4890(4) 0.0301(13) Uani 1 1 d . . . H10 H 0.3770 0.4516 0.5236 0.049(17) Uiso 1 1 calc R . . C11 C 0.4575(4) 0.62580(17) 0.4373(5) 0.0264(12) Uani 1 1 d . . . C12 C 0.5291(4) 0.6597(2) 0.3890(4) 0.0273(12) Uani 1 1 d . . . C13 C 0.6142(4) 0.6352(2) 0.3396(4) 0.0305(13) Uani 1 1 d . . . H13 H 0.6620 0.6584 0.3066 0.026(14) Uiso 1 1 calc R . . C14 C 0.6281(4) 0.5786(2) 0.3390(4) 0.0308(13) Uani 1 1 d . . . H14 H 0.6847 0.5627 0.3050 0.009(12) Uiso 1 1 calc R . . C15 C 0.3151(4) 0.5572(2) 0.5385(4) 0.0367(14) Uani 1 1 d . . . H15 H 0.2676 0.5344 0.5728 0.017(12) Uiso 1 1 calc R . . C16 C 0.3014(4) 0.6132(2) 0.5361(4) 0.0363(15) Uani 1 1 d . . . H16 H 0.2432 0.6290 0.5680 0.039(16) Uiso 1 1 calc R . . C17 C 0.3719(4) 0.6493(2) 0.4871(4) 0.0295(13) Uani 1 1 d . . . C18 C 0.3623(4) 0.7068(2) 0.4867(4) 0.0304(13) Uani 1 1 d . . . H18 H 0.3053 0.7238 0.5186 0.040(15) Uiso 1 1 calc R . . C19 C 0.5139(4) 0.7174(2) 0.3929(4) 0.0309(13) Uani 1 1 d . . . H19 H 0.5609 0.7417 0.3612 0.037 Uiso 1 1 calc R . . C20 C 0.4203(4) 0.80044(17) 0.4459(6) 0.0417(13) Uani 1 1 d . . . H20A H 0.4768 0.8181 0.4100 0.06(2) Uiso 1 1 calc R . . H20B H 0.4231 0.8128 0.5125 0.052(18) Uiso 1 1 calc R . . H20C H 0.3532 0.8111 0.4180 0.08(2) Uiso 1 1 calc R . . P1 P 0.73552(13) 0.78826(7) 0.21806(12) 0.0404(4) Uani 1 1 d . . . F1 F 0.6803(3) 0.83937(15) 0.1675(3) 0.0771(12) Uani 1 1 d . . . F2 F 0.7879(4) 0.73868(16) 0.2707(4) 0.1043(19) Uani 1 1 d . . . F3 F 0.8301(3) 0.82839(14) 0.2443(3) 0.0601(10) Uani 1 1 d . . . F4 F 0.6388(3) 0.74896(18) 0.1937(3) 0.0706(13) Uani 1 1 d . . . F5 F 0.7858(3) 0.77289(16) 0.1196(3) 0.0816(13) Uani 1 1 d . . . F6 F 0.6811(4) 0.80718(19) 0.3151(3) 0.0923(16) Uani 1 1 d . . . P2 P 0.86637(14) 0.24417(7) 0.16620(12) 0.0387(4) Uani 1 1 d . . . F7 F 0.8406(3) 0.19053(14) 0.2290(3) 0.0618(11) Uani 1 1 d . . . F8 F 0.8908(3) 0.29669(17) 0.1028(3) 0.0890(15) Uani 1 1 d . . . F9 F 0.9774(3) 0.2186(2) 0.1466(3) 0.1013(18) Uani 1 1 d . . . F10 F 0.8248(4) 0.21352(16) 0.0727(3) 0.0798(13) Uani 1 1 d . . . F11 F 0.7541(3) 0.26854(16) 0.1850(3) 0.0672(13) Uani 1 1 d . . . F12 F 0.9050(4) 0.27359(18) 0.2589(3) 0.0993(16) Uani 1 1 d . . . P3 P 0.92556(13) 0.50748(6) 0.48025(12) 0.0375(4) Uani 1 1 d . . . F13 F 0.9308(3) 0.44174(13) 0.4749(3) 0.0758(13) Uani 1 1 d . . . F14 F 0.8910(3) 0.50360(16) 0.5885(2) 0.0649(11) Uani 1 1 d . . . F15 F 0.8066(2) 0.50379(12) 0.4488(3) 0.0597(9) Uani 1 1 d . . . F16 F 0.9594(3) 0.51022(19) 0.3706(3) 0.0805(14) Uani 1 1 d . . . F17 F 1.0435(3) 0.5102(2) 0.5117(3) 0.0797(14) Uani 1 1 d . . . F18 F 0.9176(4) 0.57262(13) 0.4863(3) 0.0875(15) Uani 1 1 d . . . N100 N 0.6034(5) 0.4830(3) 0.6537(5) 0.085(2) Uani 1 1 d . . . C101 C 0.6787(5) 0.5794(3) 0.6101(5) 0.0524(17) Uani 1 1 d . . . H10A H 0.7183 0.5944 0.6641 0.10(3) Uiso 1 1 calc R . . H10B H 0.6215 0.6049 0.5945 0.08(2) Uiso 1 1 calc R . . H10C H 0.7248 0.5757 0.5547 0.09(3) Uiso 1 1 calc R . . C102 C 0.6362(6) 0.5244(3) 0.6354(5) 0.0539(18) Uani 1 1 d . . . N200 N 0.7470(5) 0.6122(2) 0.1192(4) 0.0516(14) Uani 1 1 d . . . C201 C 0.9312(5) 0.6059(4) 0.1931(5) 0.066(2) Uani 1 1 d . . . H20D H 0.9267 0.5905 0.2576 0.16(4) Uiso 1 1 calc R . . H20E H 0.9618 0.6434 0.1958 0.09(3) Uiso 1 1 calc R . . H20F H 0.9752 0.5818 0.1536 0.13(4) Uiso 1 1 calc R . . C202 C 0.8280(6) 0.6091(3) 0.1519(4) 0.0452(16) Uani 1 1 d . . . N300 N 0.7772(4) 0.4116(2) 0.2682(4) 0.0593(16) Uani 1 1 d . . . C301 C 0.9695(5) 0.4090(3) 0.2189(5) 0.0576(19) Uani 1 1 d . . . H30A H 1.0118 0.4285 0.2665 0.086 Uiso 1 1 calc R . . H30B H 0.9768 0.4276 0.1571 0.086 Uiso 1 1 calc R . . H30C H 0.9932 0.3702 0.2136 0.086 Uiso 1 1 calc R . . C302 C 0.8624(5) 0.4098(3) 0.2476(4) 0.0450(17) Uani 1 1 d . . . N400 N 1.2278(4) 0.4458(2) 0.3363(4) 0.0516(14) Uani 1 1 d . . . C401 C 1.1895(5) 0.5508(2) 0.3034(5) 0.0504(17) Uani 1 1 d . . . H40A H 1.2542 0.5693 0.2840 0.06(2) Uiso 1 1 calc R . . H40B H 1.1625 0.5687 0.3612 0.09(3) Uiso 1 1 calc R . . H40C H 1.1379 0.5541 0.2522 0.20(5) Uiso 1 1 calc R . . C402 C 1.2101(4) 0.4916(3) 0.3225(4) 0.0381(15) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0234(2) 0.02400(18) 0.02553(19) 0.0008(3) -0.0013(3) -0.00077(18) N1 0.029(2) 0.0263(19) 0.028(2) -0.001(3) -0.005(3) -0.0007(17) N2 0.026(2) 0.0276(19) 0.023(2) 0.000(3) -0.001(3) -0.0044(16) N3 0.037(2) 0.0217(19) 0.027(2) -0.004(3) -0.002(3) 0.0028(18) N4 0.030(3) 0.035(2) 0.039(4) -0.004(2) -0.003(2) 0.002(2) N5 0.038(3) 0.035(3) 0.028(3) -0.005(2) -0.003(3) -0.009(3) N6 0.024(2) 0.034(2) 0.042(4) 0.008(2) -0.008(2) -0.004(2) N7 0.029(3) 0.032(3) 0.034(3) -0.003(2) 0.006(2) 0.001(2) C1 0.022(3) 0.041(3) 0.028(3) -0.001(3) -0.002(3) 0.002(3) C2 0.034(3) 0.031(3) 0.038(3) -0.005(3) -0.003(3) 0.006(3) C3 0.037(3) 0.032(3) 0.038(4) -0.006(3) -0.005(3) 0.006(3) C4 0.045(4) 0.033(3) 0.040(3) 0.008(3) 0.001(3) -0.003(3) C5 0.030(3) 0.032(3) 0.029(3) 0.006(3) 0.002(3) -0.001(3) C6 0.024(3) 0.026(3) 0.029(3) -0.003(2) -0.001(2) -0.001(3) C7 0.025(3) 0.025(3) 0.025(3) 0.003(2) 0.002(2) -0.006(2) C8 0.024(2) 0.026(2) 0.022(3) 0.001(3) 0.003(3) 0.003(2) C9 0.024(3) 0.028(3) 0.027(3) 0.001(2) 0.000(2) 0.000(2) C10 0.025(3) 0.032(3) 0.034(3) 0.004(3) 0.004(3) -0.010(3) C11 0.029(3) 0.030(2) 0.021(3) 0.002(3) -0.011(3) 0.003(2) C12 0.029(3) 0.024(3) 0.029(3) 0.003(2) 0.002(3) -0.002(3) C13 0.034(3) 0.026(3) 0.031(3) 0.004(3) 0.003(3) -0.005(3) C14 0.027(3) 0.028(3) 0.038(3) 0.000(3) 0.008(3) 0.007(3) C15 0.034(4) 0.033(3) 0.042(4) 0.007(3) 0.009(3) -0.004(3) C16 0.038(4) 0.027(3) 0.044(4) 0.001(3) 0.023(3) 0.007(3) C17 0.033(3) 0.031(3) 0.024(3) 0.001(2) -0.003(3) 0.001(3) C18 0.032(3) 0.030(3) 0.029(3) 0.004(3) 0.001(3) 0.010(3) C19 0.035(3) 0.031(3) 0.027(3) 0.003(3) -0.003(3) 0.002(3) C20 0.058(4) 0.020(2) 0.047(4) -0.002(4) -0.003(5) 0.003(2) P1 0.0391(10) 0.0496(10) 0.0326(9) 0.0109(8) -0.0018(8) -0.0128(9) F1 0.083(3) 0.069(3) 0.080(3) 0.004(2) -0.034(2) 0.010(2) F2 0.119(4) 0.062(3) 0.132(5) 0.049(3) -0.079(3) -0.025(3) F3 0.044(2) 0.062(2) 0.075(3) 0.008(2) -0.0056(19) -0.0236(18) F4 0.068(3) 0.092(3) 0.052(3) 0.006(2) -0.012(2) -0.042(2) F5 0.102(3) 0.079(3) 0.063(3) -0.017(2) 0.045(2) -0.015(2) F6 0.099(3) 0.132(4) 0.046(3) -0.022(3) 0.023(2) -0.062(3) P2 0.0386(10) 0.0426(9) 0.0349(9) 0.0077(8) 0.0002(7) 0.0085(8) F7 0.072(3) 0.060(2) 0.053(2) 0.020(2) 0.0083(19) 0.001(2) F8 0.070(3) 0.080(3) 0.117(4) 0.069(3) 0.004(3) 0.003(2) F9 0.057(3) 0.148(4) 0.100(4) 0.078(3) 0.037(2) 0.059(3) F10 0.125(4) 0.066(2) 0.048(3) -0.016(2) -0.019(2) 0.032(3) F11 0.060(3) 0.099(3) 0.043(2) 0.013(2) 0.010(2) 0.042(2) F12 0.119(4) 0.086(3) 0.093(4) -0.005(3) -0.065(3) -0.008(3) P3 0.0400(9) 0.0342(8) 0.0384(10) -0.0031(7) 0.0005(7) -0.0025(7) F13 0.091(3) 0.0380(18) 0.098(4) -0.005(2) -0.012(2) 0.0120(19) F14 0.060(3) 0.096(3) 0.039(2) -0.003(2) 0.0064(18) -0.006(2) F15 0.0437(18) 0.0648(19) 0.070(2) -0.019(2) -0.020(2) 0.0060(15) F16 0.085(3) 0.110(4) 0.046(3) 0.000(2) 0.016(2) -0.025(3) F17 0.036(2) 0.133(4) 0.070(3) -0.022(3) -0.002(2) -0.007(2) F18 0.122(3) 0.0277(19) 0.112(4) -0.003(2) -0.008(3) -0.013(2) N100 0.097(6) 0.078(5) 0.081(5) 0.009(4) -0.051(4) -0.033(4) C101 0.053(5) 0.045(4) 0.059(5) -0.010(4) -0.003(4) 0.006(4) C102 0.065(5) 0.049(4) 0.048(4) -0.012(4) -0.020(4) 0.006(4) N200 0.052(4) 0.063(4) 0.040(3) -0.002(3) 0.000(3) -0.001(3) C201 0.038(4) 0.111(7) 0.050(5) 0.006(5) -0.009(4) 0.002(5) C202 0.049(5) 0.061(4) 0.026(4) 0.004(3) -0.001(3) -0.003(4) N300 0.032(3) 0.096(4) 0.050(4) -0.006(3) 0.006(3) -0.010(3) C301 0.054(5) 0.067(5) 0.052(4) 0.004(4) 0.018(4) -0.017(4) C302 0.046(5) 0.062(4) 0.027(4) -0.004(3) -0.007(3) -0.010(4) N400 0.047(4) 0.053(3) 0.055(4) 0.005(3) 0.000(3) 0.000(3) C401 0.049(4) 0.038(4) 0.064(5) 0.005(3) 0.002(4) 0.013(3) C402 0.029(4) 0.047(4) 0.039(4) 0.004(3) -0.004(3) 0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N2 2.046(3) . ? Ru1 N1 2.083(3) . ? Ru1 N4 2.127(4) . ? Ru1 N5 2.138(5) . ? Ru1 N7 2.147(5) . ? Ru1 N6 2.154(4) . ? N1 C5 1.348(6) . ? N1 C1 1.359(7) . ? N2 C6 1.347(6) . ? N2 C10 1.354(6) . ? N3 C18 1.337(6) . ? N3 C19 1.352(7) . ? N3 C20 1.490(5) . ? N4 H4A 0.9100 . ? N4 H4B 0.9100 . ? N4 H4C 0.9100 . ? N5 H5A 0.9100 . ? N5 H5B 0.9100 . ? N5 H5C 0.9100 . ? N6 H6A 0.9100 . ? N6 H6B 0.9100 . ? N6 H6C 0.9100 . ? N7 H7A 0.9100 . ? N7 H7B 0.9100 . ? N7 H7C 0.9100 . ? C1 C2 1.376(7) . ? C1 H1 0.9500 . ? C2 C3 1.383(7) . ? C2 H2 0.9500 . ? C3 C4 1.367(7) . ? C3 H3 0.9500 . ? C4 C5 1.366(7) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C7 1.399(7) . ? C6 H6 0.9500 . ? C7 C8 1.420(7) . ? C7 C14 1.432(7) . ? C8 C9 1.408(7) . ? C8 C11 1.416(6) . ? C9 C10 1.391(7) . ? C9 C15 1.448(7) . ? C10 H10 0.9500 . ? C11 C12 1.402(7) . ? C11 C17 1.419(7) . ? C12 C19 1.398(7) . ? C12 C13 1.420(7) . ? C13 C14 1.369(6) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.354(7) . ? C15 H15 0.9500 . ? C16 C17 1.428(7) . ? C16 H16 0.9500 . ? C17 C18 1.383(6) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? P1 F2 1.553(4) . ? P1 F5 1.569(4) . ? P1 F1 1.583(4) . ? P1 F3 1.593(4) . ? P1 F4 1.595(4) . ? P1 F6 1.597(4) . ? P2 F12 1.560(4) . ? P2 F8 1.573(4) . ? P2 F9 1.576(4) . ? P2 F11 1.578(4) . ? P2 F7 1.593(4) . ? P2 F10 1.595(4) . ? P3 F18 1.567(4) . ? P3 F13 1.579(4) . ? P3 F17 1.579(4) . ? P3 F14 1.585(4) . ? P3 F15 1.592(3) . ? P3 F16 1.600(4) . ? N100 C102 1.109(8) . ? C101 C102 1.470(9) . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? N200 C202 1.139(7) . ? C201 C202 1.448(9) . ? C201 H20D 0.9800 . ? C201 H20E 0.9800 . ? C201 H20F 0.9800 . ? N300 C302 1.133(7) . ? C301 C302 1.433(8) . ? C301 H30A 0.9800 . ? C301 H30B 0.9800 . ? C301 H30C 0.9800 . ? N400 C402 1.138(7) . ? C401 C402 1.470(8) . ? C401 H40A 0.9800 . ? C401 H40B 0.9800 . ? C401 H40C 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 N2 Ru1 N1 177.2(2) . . ? N2 Ru1 N4 91.18(16) . . ? N1 Ru1 N4 87.37(16) . . ? N2 Ru1 N5 87.9(2) . . ? N1 Ru1 N5 89.7(2) . . ? N4 Ru1 N5 88.8(2) . . ? N2 Ru1 N7 91.7(2) . . ? N1 Ru1 N7 90.6(2) . . ? N4 Ru1 N7 90.72(19) . . ? N5 Ru1 N7 179.4(2) . . ? N2 Ru1 N6 90.85(15) . . ? N1 Ru1 N6 90.68(16) . . ? N4 Ru1 N6 177.21(19) . . ? N5 Ru1 N6 93.18(19) . . ? N7 Ru1 N6 87.30(19) . . ? C5 N1 C1 117.2(4) . . ? C5 N1 Ru1 121.7(4) . . ? C1 N1 Ru1 120.8(4) . . ? C6 N2 C10 117.6(4) . . ? C6 N2 Ru1 121.1(3) . . ? C10 N2 Ru1 121.4(3) . . ? C18 N3 C19 123.0(4) . . ? C18 N3 C20 118.7(5) . . ? C19 N3 C20 118.3(5) . . ? Ru1 N4 H4A 109.5 . . ? Ru1 N4 H4B 109.5 . . ? H4A N4 H4B 109.5 . . ? Ru1 N4 H4C 109.5 . . ? H4A N4 H4C 109.5 . . ? H4B N4 H4C 109.5 . . ? Ru1 N5 H5A 109.5 . . ? Ru1 N5 H5B 109.5 . . ? H5A N5 H5B 109.5 . . ? Ru1 N5 H5C 109.5 . . ? H5A N5 H5C 109.5 . . ? H5B N5 H5C 109.5 . . ? Ru1 N6 H6A 109.5 . . ? Ru1 N6 H6B 109.5 . . ? H6A N6 H6B 109.5 . . ? Ru1 N6 H6C 109.5 . . ? H6A N6 H6C 109.5 . . ? H6B N6 H6C 109.5 . . ? Ru1 N7 H7A 109.5 . . ? Ru1 N7 H7B 109.5 . . ? H7A N7 H7B 109.5 . . ? Ru1 N7 H7C 109.5 . . ? H7A N7 H7C 109.5 . . ? H7B N7 H7C 109.5 . . ? N1 C1 C2 122.0(5) . . ? N1 C1 H1 119.0 . . ? C2 C1 H1 119.0 . . ? C1 C2 C3 119.3(5) . . ? C1 C2 H2 120.3 . . ? C3 C2 H2 120.3 . . ? C4 C3 C2 119.0(5) . . ? C4 C3 H3 120.5 . . ? C2 C3 H3 120.5 . . ? C5 C4 C3 119.2(5) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? N1 C5 C4 123.3(5) . . ? N1 C5 H5 118.4 . . ? C4 C5 H5 118.4 . . ? N2 C6 C7 123.9(5) . . ? N2 C6 H6 118.1 . . ? C7 C6 H6 118.1 . . ? C6 C7 C8 117.4(4) . . ? C6 C7 C14 122.7(5) . . ? C8 C7 C14 119.9(4) . . ? C9 C8 C11 121.3(5) . . ? C9 C8 C7 119.4(4) . . ? C11 C8 C7 119.3(5) . . ? C10 C9 C8 117.8(5) . . ? C10 C9 C15 123.5(5) . . ? C8 C9 C15 118.7(4) . . ? N2 C10 C9 124.0(5) . . ? N2 C10 H10 118.0 . . ? C9 C10 H10 118.0 . . ? C12 C11 C8 120.0(5) . . ? C12 C11 C17 121.1(4) . . ? C8 C11 C17 118.9(5) . . ? C19 C12 C11 117.5(5) . . ? C19 C12 C13 122.4(5) . . ? C11 C12 C13 120.1(4) . . ? C14 C13 C12 120.8(5) . . ? C14 C13 H13 119.6 . . ? C12 C13 H13 119.6 . . ? C13 C14 C7 119.9(5) . . ? C13 C14 H14 120.0 . . ? C7 C14 H14 120.0 . . ? C16 C15 C9 119.9(5) . . ? C16 C15 H15 120.1 . . ? C9 C15 H15 120.1 . . ? C15 C16 C17 122.0(5) . . ? C15 C16 H16 119.0 . . ? C17 C16 H16 119.0 . . ? C18 C17 C11 117.5(5) . . ? C18 C17 C16 123.3(5) . . ? C11 C17 C16 119.2(5) . . ? N3 C18 C17 120.8(5) . . ? N3 C18 H18 119.6 . . ? C17 C18 H18 119.6 . . ? N3 C19 C12 120.1(5) . . ? N3 C19 H19 119.9 . . ? C12 C19 H19 119.9 . . ? N3 C20 H20A 109.5 . . ? N3 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? N3 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? F2 P1 F5 93.5(3) . . ? F2 P1 F1 178.2(3) . . ? F5 P1 F1 88.3(2) . . ? F2 P1 F3 91.2(2) . . ? F5 P1 F3 91.8(2) . . ? F1 P1 F3 88.7(2) . . ? F2 P1 F4 89.3(2) . . ? F5 P1 F4 89.6(2) . . ? F1 P1 F4 90.7(2) . . ? F3 P1 F4 178.5(3) . . ? F2 P1 F6 90.1(3) . . ? F5 P1 F6 176.4(3) . . ? F1 P1 F6 88.1(3) . . ? F3 P1 F6 88.0(2) . . ? F4 P1 F6 90.6(2) . . ? F12 P2 F8 92.6(3) . . ? F12 P2 F9 91.9(3) . . ? F8 P2 F9 91.8(2) . . ? F12 P2 F11 89.0(3) . . ? F8 P2 F11 88.9(2) . . ? F9 P2 F11 178.8(3) . . ? F12 P2 F7 88.3(2) . . ? F8 P2 F7 179.1(3) . . ? F9 P2 F7 88.3(2) . . ? F11 P2 F7 90.9(2) . . ? F12 P2 F10 178.7(3) . . ? F8 P2 F10 88.3(3) . . ? F9 P2 F10 88.9(3) . . ? F11 P2 F10 90.1(2) . . ? F7 P2 F10 90.8(2) . . ? F18 P3 F13 178.7(3) . . ? F18 P3 F17 90.3(2) . . ? F13 P3 F17 90.8(2) . . ? F18 P3 F14 89.3(2) . . ? F13 P3 F14 89.9(2) . . ? F17 P3 F14 90.2(2) . . ? F18 P3 F15 90.4(2) . . ? F13 P3 F15 88.43(19) . . ? F17 P3 F15 179.2(2) . . ? F14 P3 F15 89.6(2) . . ? F18 P3 F16 91.6(3) . . ? F13 P3 F16 89.1(2) . . ? F17 P3 F16 90.4(2) . . ? F14 P3 F16 178.9(3) . . ? F15 P3 F16 89.8(2) . . ? C102 C101 H10A 109.5 . . ? C102 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? C102 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? N100 C102 C101 179.2(8) . . ? C202 C201 H20D 109.5 . . ? C202 C201 H20E 109.5 . . ? H20D C201 H20E 109.5 . . ? C202 C201 H20F 109.5 . . ? H20D C201 H20F 109.5 . . ? H20E C201 H20F 109.5 . . ? N200 C202 C201 179.3(8) . . ? C302 C301 H30A 109.5 . . ? C302 C301 H30B 109.5 . . ? H30A C301 H30B 109.5 . . ? C302 C301 H30C 109.5 . . ? H30A C301 H30C 109.5 . . ? H30B C301 H30C 109.5 . . ? N300 C302 C301 178.0(7) . . ? C402 C401 H40A 109.5 . . ? C402 C401 H40B 109.5 . . ? H40A C401 H40B 109.5 . . ? C402 C401 H40C 109.5 . . ? H40A C401 H40C 109.5 . . ? H40B C401 H40C 109.5 . . ? N400 C402 C401 178.6(7) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N4 H4B F7 0.91 2.40 2.948(6) 118.7 3_455 N4 H4B N400 0.91 2.47 3.139(7) 130.7 1_455 N4 H4C N200 0.91 2.32 3.214(7) 165.9 2_665 N5 H5A F9 0.91 2.45 3.115(6) 130.0 3_455 N5 H5B N300 0.91 2.29 3.125(8) 152.3 . N6 H6C N300 0.91 2.34 3.187(7) 153.8 . N7 H7B N200 0.91 2.44 3.315(8) 162.4 2_665 N7 H7C N100 0.91 2.40 3.182(8) 143.4 . _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.436 _refine_diff_density_min -0.451 _refine_diff_density_rms 0.078