# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 182/1152 data_global _publ_contact_author m.g.b.drew _publ_contact_author_email m.g.b.drew@reading.ac.uk _publ_contact_author_fax '0118 931 6310' _publ_contact_author_phone '0118 931 8789' _publ_contact_author_address ; Department of Chemistry University of Reading, Whiteknights, Reading RG6 6AD ; data_delta-4.cif _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety [Ru(bpy)2(dmbpy)].2PF6.CH3CN _chemical_formula_sum 'C34 H31 F12 N7 O0 P2 Ru' _chemical_formula_weight 928.67 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' 'Ru' 'Ru' -1.2594 0.8363 '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' 'P' 'P' 0.1023 0.0942 '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 13.731(11) _cell_length_b 20.496(9) _cell_length_c 13.521(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3805(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used all _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas 1.63 _exptl_crystal_density_diffrn 1.621 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1864 _exptl_absorpt_coefficient_mu 0.591 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku AFC7R' _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 9892 _diffrn_reflns_av_R_equivalents 0.0184 _diffrn_reflns_av_sigmaI/netI 0.0656 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.90 _diffrn_reflns_theta_max 27.51 _reflns_number_total 8740 _reflns_number_gt 6197 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'XDS (Kabsch, 1991)' _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON(Spek,1994)' _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 w=1/[\s^2^(Fo^2^)+(0.1199P)^2^+1.1141P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.07(5) _refine_ls_number_reflns 8740 _refine_ls_number_parameters 508 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0972 _refine_ls_R_factor_gt 0.0519 _refine_ls_wR_factor_ref 0.1755 _refine_ls_wR_factor_gt 0.1444 _refine_ls_goodness_of_fit_ref 0.977 _refine_ls_restrained_S_all 0.977 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.52595(3) 0.69062(2) 0.12269(3) 0.03811(13) Uani 1 d . . . P1 P 0.8027(2) 0.70068(11) 0.51618(15) 0.0688(6) Uani 1 d . . . P2 P 0.98220(18) 0.96867(11) 0.24847(18) 0.0695(6) Uani 1 d . . . F1 F 0.8881(6) 0.6616(4) 0.5713(5) 0.112(2) Uani 1 d . . . F2 F 0.8116(4) 0.7559(3) 0.5982(4) 0.0855(15) Uani 1 d . . . F3 F 0.8813(6) 0.7360(4) 0.4511(4) 0.113(2) Uani 1 d . . . F4 F 0.7199(6) 0.7392(4) 0.4632(5) 0.116(2) Uani 1 d . . . F5 F 0.7930(8) 0.6448(4) 0.4369(5) 0.137(3) Uani 1 d . . . F6 F 0.7262(6) 0.6655(3) 0.5849(5) 0.117(2) Uani 1 d . . . F7 F 1.0390(14) 0.9294(10) 0.3191(12) 0.296(10) Uani 1 d . . . F8 F 0.9942(8) 1.0245(7) 0.3193(12) 0.266(9) Uani 1 d . . . F9 F 0.9041(12) 1.0048(6) 0.1874(11) 0.231(7) Uani 1 d . . . F10 F 0.9652(8) 0.9118(6) 0.1826(11) 0.221(7) Uani 1 d . . . F11 F 1.0734(10) 0.9809(11) 0.2057(12) 0.330(13) Uani 1 d . . . F12 F 0.8859(8) 0.9496(7) 0.3067(10) 0.198(5) Uani 1 d . . . N11 N 0.4840(4) 0.6577(2) 0.2616(4) 0.0434(10) Uani 1 d . . . C12 C 0.5335(6) 0.6689(4) 0.3465(5) 0.0572(16) Uani 1 d . . . H12 H 0.5883 0.6955 0.3449 0.069 Uiso 1 calc R . . C13 C 0.5046(6) 0.6416(4) 0.4363(5) 0.061(2) Uani 1 d . . . H13 H 0.5395 0.6492 0.4941 0.073 Uiso 1 calc R . . C14 C 0.4220(8) 0.6025(4) 0.4366(6) 0.068(2) Uani 1 d . . . H14 H 0.4007 0.5835 0.4952 0.082 Uiso 1 calc R . . C15 C 0.3729(6) 0.5921(4) 0.3525(5) 0.063(2) Uani 1 d . . . H15 H 0.3173 0.5662 0.3529 0.076 Uiso 1 calc R . . C16 C 0.4050(5) 0.6203(3) 0.2638(5) 0.0434(13) Uani 1 d . . . C17 C 0.3549(5) 0.6119(3) 0.1675(5) 0.0423(13) Uani 1 d . . . C18 C 0.2712(6) 0.5727(4) 0.1541(6) 0.0592(18) Uani 1 d . . . H18 H 0.2432 0.5510 0.2074 0.071 Uiso 1 calc R . . C19 C 0.2320(6) 0.5672(4) 0.0613(7) 0.066(2) Uani 1 d . . . H19 H 0.1774 0.5412 0.0506 0.079 Uiso 1 calc R . . C20 C 0.2743(6) 0.6007(4) -0.0161(6) 0.0574(17) Uani 1 d . . . H20 H 0.2481 0.5979 -0.0794 0.069 Uiso 1 calc R . . C21 C 0.3553(5) 0.6381(4) 0.0009(5) 0.0545(16) Uani 1 d . . . H21 H 0.3828 0.6607 -0.0518 0.065 Uiso 1 calc R . . N22 N 0.3971(4) 0.6437(2) 0.0912(4) 0.0402(11) Uani 1 d . . . N31 N 0.6098(4) 0.6070(3) 0.1117(4) 0.0464(12) Uani 1 d . . . C32 C 0.5789(7) 0.5493(3) 0.0752(7) 0.0629(19) Uani 1 d . . . H32 H 0.5158 0.5456 0.0509 0.075 Uiso 1 calc R . . C33 C 0.6398(8) 0.4955(4) 0.0734(8) 0.080(3) Uani 1 d . . . H33 H 0.6185 0.4563 0.0465 0.096 Uiso 1 calc R . . C34 C 0.7319(7) 0.5007(4) 0.1115(9) 0.084(3) Uani 1 d . . . H34 H 0.7722 0.4642 0.1135 0.101 Uiso 1 calc R . . C35 C 0.7649(6) 0.5595(4) 0.1468(7) 0.069(2) Uani 1 d . . . H35 H 0.8281 0.5635 0.1707 0.083 Uiso 1 calc R . . C36 C 0.7020(5) 0.6133(4) 0.1463(5) 0.0575(18) Uani 1 d . . . C37 C 0.7299(5) 0.6791(4) 0.1784(5) 0.0522(17) Uani 1 d . . . C38 C 0.8213(5) 0.6953(6) 0.2140(6) 0.072(2) Uani 1 d . . . H38 H 0.8691 0.6634 0.2205 0.087 Uiso 1 calc R . . C39 C 0.8411(6) 0.7598(5) 0.2400(6) 0.069(2) Uani 1 d . . . H39 H 0.9026 0.7718 0.2622 0.083 Uiso 1 calc R . . C40 C 0.7693(6) 0.8043(4) 0.2322(5) 0.0609(18) Uani 1 d . . . H40 H 0.7810 0.8471 0.2519 0.073 Uiso 1 calc R . . C41 C 0.6792(6) 0.7878(4) 0.1958(6) 0.0611(19) Uani 1 d . . . H41 H 0.6318 0.8198 0.1884 0.073 Uiso 1 calc R . . N42 N 0.6587(4) 0.7247(3) 0.1702(4) 0.0445(12) Uani 1 d . . . N51 N 0.4586(3) 0.7805(2) 0.1242(4) 0.0407(10) Uani 1 d . . . C52 C 0.4055(5) 0.8062(4) 0.1986(5) 0.0512(15) Uani 1 d . . . H52 H 0.3904 0.7799 0.2525 0.061 Uiso 1 calc R . . C53 C 0.3728(6) 0.8694(4) 0.1981(5) 0.0569(17) Uani 1 d . . . H53 H 0.3366 0.8846 0.2515 0.068 Uiso 1 calc R . . C54 C 0.3920(5) 0.9108(3) 0.1212(6) 0.0570(16) Uani 1 d . . . C55 C 0.4465(6) 0.8844(3) 0.0420(5) 0.0538(18) Uani 1 d . . . H55 H 0.4608 0.9100 -0.0128 0.065 Uiso 1 calc R . . C56 C 0.4788(5) 0.8197(3) 0.0459(4) 0.0398(11) Uani 1 d . . . C57 C 0.5316(5) 0.7880(3) -0.0358(4) 0.0401(11) Uani 1 d . . . C58 C 0.5510(4) 0.8179(3) -0.1264(4) 0.0448(12) Uani 1 d . . . H58 H 0.5331 0.8612 -0.1364 0.054 Uiso 1 calc R . . C59 C 0.5962(5) 0.7839(4) -0.2008(5) 0.0498(15) Uani 1 d . . . C60 C 0.6235(5) 0.7200(4) -0.1826(5) 0.0576(18) Uani 1 d . . . H60 H 0.6550 0.6956 -0.2310 0.069 Uiso 1 calc R . . C61 C 0.6029(4) 0.6928(4) -0.0903(4) 0.0466(13) Uani 1 d . . . H61 H 0.6217 0.6498 -0.0787 0.056 Uiso 1 calc R . . N62 N 0.5577(4) 0.7250(2) -0.0178(3) 0.0393(10) Uani 1 d . . . C590 C 0.6113(7) 0.8142(5) -0.3000(5) 0.074(2) Uani 1 d . . . H59A H 0.5983 0.8602 -0.2961 0.088 Uiso 1 calc R . . H59B H 0.5680 0.7945 -0.3470 0.088 Uiso 1 calc R . . H59C H 0.6775 0.8075 -0.3206 0.088 Uiso 1 calc R . . C540 C 0.3625(9) 0.9804(4) 0.1200(7) 0.083(3) Uani 1 d . . . H54A H 0.2960 0.9841 0.1413 0.100 Uiso 1 calc R . . H54B H 0.3687 0.9973 0.0541 0.100 Uiso 1 calc R . . H54C H 0.4037 1.0048 0.1639 0.100 Uiso 1 calc R . . C102 C 0.6126(14) 0.8960(8) 0.4584(13) 0.142(6) Uani 1 d . . . H10A H 0.5560 0.8705 0.4738 0.170 Uiso 1 calc R . . H10B H 0.6153 0.9332 0.5014 0.170 Uiso 1 calc R . . H10C H 0.6700 0.8699 0.4675 0.170 Uiso 1 calc R . . C101 C 0.6075(9) 0.9173(6) 0.3584(12) 0.097(3) Uani 1 d . . . N100 N 0.6005(10) 0.9356(5) 0.2802(11) 0.119(4) Uani 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 0.0410(2) 0.0381(2) 0.03529(19) 0.0043(2) -0.0009(2) -0.0015(2) P1 0.0970(16) 0.0619(13) 0.0474(9) 0.0021(9) -0.0099(10) 0.0005(11) P2 0.0615(11) 0.0663(11) 0.0806(14) -0.0290(10) -0.0037(12) 0.0032(10) F1 0.135(6) 0.110(5) 0.091(4) -0.006(4) -0.021(4) 0.047(4) F2 0.100(4) 0.075(3) 0.081(3) -0.015(3) -0.018(3) 0.006(3) F3 0.115(5) 0.148(6) 0.075(4) 0.012(4) 0.005(3) -0.029(5) F4 0.116(5) 0.115(5) 0.116(5) 0.020(4) -0.054(4) 0.009(4) F5 0.234(10) 0.099(5) 0.079(4) -0.036(4) -0.009(5) -0.016(6) F6 0.148(6) 0.110(5) 0.094(4) 0.013(4) 0.020(4) -0.021(4) F7 0.284(19) 0.38(2) 0.220(14) 0.090(15) -0.077(14) 0.157(18) F8 0.131(8) 0.258(13) 0.41(2) -0.260(14) -0.025(10) -0.007(8) F9 0.262(15) 0.175(11) 0.256(15) 0.067(11) -0.116(13) 0.008(10) F10 0.127(7) 0.216(11) 0.319(15) -0.189(11) -0.049(9) 0.023(7) F11 0.174(11) 0.59(3) 0.225(14) -0.148(18) 0.110(11) -0.241(16) F12 0.140(8) 0.242(13) 0.212(12) -0.015(10) 0.046(8) -0.057(9) N11 0.047(3) 0.045(3) 0.038(2) 0.006(2) -0.004(2) 0.003(2) C12 0.067(4) 0.064(4) 0.041(3) 0.004(3) -0.010(3) -0.007(4) C13 0.078(6) 0.071(5) 0.033(3) 0.010(3) -0.005(3) 0.005(4) C14 0.095(6) 0.060(5) 0.049(4) 0.019(4) 0.016(4) -0.001(4) C15 0.072(5) 0.064(5) 0.054(4) 0.016(3) 0.009(3) -0.009(4) C16 0.055(3) 0.036(3) 0.040(3) 0.006(2) 0.003(3) 0.001(3) C17 0.041(3) 0.037(3) 0.048(3) 0.007(3) -0.001(3) 0.002(2) C18 0.052(4) 0.058(4) 0.067(4) 0.011(3) 0.005(3) -0.009(3) C19 0.053(4) 0.066(5) 0.079(5) -0.007(4) -0.015(4) -0.016(4) C20 0.056(4) 0.060(4) 0.056(4) 0.005(3) -0.016(3) -0.005(3) C21 0.056(4) 0.062(4) 0.046(3) 0.007(3) -0.004(3) -0.010(3) N22 0.045(3) 0.035(2) 0.040(2) 0.0030(19) -0.005(2) -0.002(2) N31 0.052(3) 0.045(3) 0.043(3) 0.010(2) 0.007(2) 0.000(2) C32 0.073(5) 0.035(3) 0.081(5) 0.006(3) 0.006(4) 0.007(3) C33 0.092(7) 0.052(4) 0.095(6) 0.006(4) 0.026(6) 0.014(4) C34 0.080(6) 0.057(4) 0.116(8) 0.021(5) 0.021(6) 0.022(4) C35 0.055(4) 0.079(5) 0.074(5) 0.030(4) 0.012(4) 0.019(4) C36 0.048(4) 0.069(5) 0.055(4) 0.018(3) 0.007(3) 0.004(3) C37 0.044(3) 0.071(5) 0.041(3) 0.019(3) 0.004(2) -0.005(3) C38 0.043(3) 0.116(7) 0.058(4) 0.018(5) -0.003(3) -0.011(5) C39 0.058(4) 0.100(7) 0.051(4) 0.011(4) -0.009(3) -0.031(5) C40 0.070(4) 0.064(4) 0.049(3) 0.005(4) -0.006(3) -0.030(4) C41 0.060(4) 0.068(5) 0.055(4) 0.015(3) -0.004(3) -0.012(3) N42 0.046(3) 0.048(3) 0.039(3) 0.008(2) 0.002(2) -0.006(2) N51 0.046(3) 0.040(2) 0.035(2) -0.001(2) 0.004(2) 0.0014(19) C52 0.061(4) 0.051(3) 0.042(3) 0.001(3) 0.013(3) 0.012(4) C53 0.065(4) 0.061(4) 0.045(3) -0.004(3) 0.007(3) 0.008(3) C54 0.070(4) 0.058(4) 0.044(3) -0.010(4) 0.001(4) 0.017(3) C55 0.079(5) 0.040(3) 0.042(3) 0.004(3) 0.002(3) 0.003(3) C56 0.042(3) 0.045(3) 0.032(2) 0.008(2) -0.003(2) -0.001(3) C57 0.043(3) 0.043(3) 0.035(2) 0.000(2) -0.003(3) -0.001(3) C58 0.046(3) 0.049(3) 0.039(3) 0.010(3) 0.004(2) -0.006(2) C59 0.056(4) 0.057(4) 0.036(3) 0.006(3) 0.005(3) -0.011(3) C60 0.050(4) 0.079(5) 0.043(3) -0.006(3) 0.014(3) 0.003(3) C61 0.048(3) 0.049(3) 0.043(3) 0.001(3) 0.006(2) 0.001(3) N62 0.043(3) 0.041(2) 0.034(2) 0.000(2) 0.0029(19) -0.0056(19) C590 0.098(6) 0.077(5) 0.046(4) 0.019(4) 0.017(4) -0.002(5) C540 0.135(9) 0.057(4) 0.057(4) -0.002(4) 0.004(6) 0.016(5) C102 0.146(15) 0.114(11) 0.165(16) 0.016(11) -0.031(12) 0.002(10) C101 0.084(7) 0.090(8) 0.119(10) -0.007(8) -0.015(7) 0.016(6) N100 0.148(10) 0.079(6) 0.131(9) -0.006(6) -0.010(8) -0.013(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N42 2.055(6) . ? Ru1 N22 2.059(5) . ? Ru1 N51 2.062(5) . ? Ru1 N31 2.069(5) . ? Ru1 N62 2.073(5) . ? Ru1 N11 2.077(5) . ? P1 F4 1.558(7) . ? P1 F3 1.570(7) . ? P1 F5 1.575(6) . ? P1 F6 1.577(7) . ? P1 F2 1.590(5) . ? P1 F1 1.605(7) . ? P2 F11 1.402(9) . ? P2 F7 1.473(11) . ? P2 F10 1.486(8) . ? P2 F8 1.501(8) . ? P2 F9 1.542(12) . ? P2 F12 1.588(11) . ? N11 C16 1.329(9) . ? N11 C12 1.354(8) . ? C12 C13 1.395(9) . ? C13 C14 1.389(13) . ? C14 C15 1.339(12) . ? C15 C16 1.401(9) . ? C16 C17 1.483(9) . ? C17 N22 1.351(8) . ? C17 C18 1.414(10) . ? C18 C19 1.371(12) . ? C19 C20 1.380(12) . ? C20 C21 1.371(10) . ? C21 N22 1.353(8) . ? N31 C32 1.350(9) . ? N31 C36 1.356(9) . ? C32 C33 1.385(11) . ? C33 C34 1.369(15) . ? C34 C35 1.373(14) . ? C35 C36 1.402(11) . ? C36 C37 1.468(11) . ? C37 N42 1.357(9) . ? C37 C38 1.384(10) . ? C38 C39 1.395(14) . ? C39 C40 1.347(13) . ? C40 C41 1.374(10) . ? C41 N42 1.367(10) . ? N51 C52 1.349(8) . ? N51 C56 1.358(7) . ? C52 C53 1.371(11) . ? C53 C54 1.368(11) . ? C54 C55 1.413(10) . ? C54 C540 1.482(10) . ? C55 C56 1.398(9) . ? C56 C57 1.472(8) . ? C57 N62 1.362(8) . ? C57 C58 1.395(8) . ? C58 C59 1.372(9) . ? C59 C60 1.385(11) . ? C59 C590 1.493(9) . ? C60 C61 1.396(9) . ? C61 N62 1.335(8) . ? C102 C101 1.42(2) . ? C101 N100 1.125(16) . ? 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 N42 Ru1 N22 170.4(2) . . ? N42 Ru1 N51 95.2(2) . . ? N22 Ru1 N51 92.0(2) . . ? N42 Ru1 N31 79.1(2) . . ? N22 Ru1 N31 94.4(2) . . ? N51 Ru1 N31 171.93(19) . . ? N42 Ru1 N62 89.11(19) . . ? N22 Ru1 N62 98.63(19) . . ? N51 Ru1 N62 78.4(2) . . ? N31 Ru1 N62 95.7(2) . . ? N42 Ru1 N11 94.2(2) . . ? N22 Ru1 N11 78.3(2) . . ? N51 Ru1 N11 99.04(19) . . ? N31 Ru1 N11 87.1(2) . . ? N62 Ru1 N11 176.0(2) . . ? F4 P1 F3 90.6(4) . . ? F4 P1 F5 89.6(5) . . ? F3 P1 F5 90.7(5) . . ? F4 P1 F6 91.0(5) . . ? F3 P1 F6 177.9(4) . . ? F5 P1 F6 90.7(5) . . ? F4 P1 F2 90.9(4) . . ? F3 P1 F2 90.5(4) . . ? F5 P1 F2 178.7(4) . . ? F6 P1 F2 88.1(4) . . ? F4 P1 F1 179.5(4) . . ? F3 P1 F1 89.3(5) . . ? F5 P1 F1 90.9(5) . . ? F6 P1 F1 89.1(4) . . ? F2 P1 F1 88.5(3) . . ? F11 P2 F7 83.8(12) . . ? F11 P2 F10 91.9(9) . . ? F7 P2 F10 92.5(9) . . ? F11 P2 F8 91.6(8) . . ? F7 P2 F8 86.8(10) . . ? F10 P2 F8 176.3(9) . . ? F11 P2 F9 108.3(12) . . ? F7 P2 F9 167.9(11) . . ? F10 P2 F9 86.9(8) . . ? F8 P2 F9 93.0(8) . . ? F11 P2 F12 172.9(12) . . ? F7 P2 F12 89.2(10) . . ? F10 P2 F12 88.4(8) . . ? F8 P2 F12 87.9(7) . . ? F9 P2 F12 78.7(8) . . ? C16 N11 C12 119.2(6) . . ? C16 N11 Ru1 115.8(4) . . ? C12 N11 Ru1 124.9(5) . . ? N11 C12 C13 121.8(7) . . ? C14 C13 C12 117.8(7) . . ? C15 C14 C13 120.0(7) . . ? C14 C15 C16 120.2(8) . . ? N11 C16 C15 120.9(6) . . ? N11 C16 C17 115.2(5) . . ? C15 C16 C17 123.9(6) . . ? N22 C17 C18 121.7(6) . . ? N22 C17 C16 114.6(5) . . ? C18 C17 C16 123.7(6) . . ? C19 C18 C17 118.9(7) . . ? C18 C19 C20 119.2(7) . . ? C21 C20 C19 119.5(7) . . ? N22 C21 C20 122.9(7) . . ? C17 N22 C21 117.8(6) . . ? C17 N22 Ru1 115.9(4) . . ? C21 N22 Ru1 126.2(4) . . ? C32 N31 C36 120.2(6) . . ? C32 N31 Ru1 125.2(5) . . ? C36 N31 Ru1 114.6(5) . . ? N31 C32 C33 121.0(9) . . ? C34 C33 C32 119.3(9) . . ? C33 C34 C35 120.2(8) . . ? C34 C35 C36 119.1(8) . . ? N31 C36 C35 120.2(8) . . ? N31 C36 C37 115.7(6) . . ? C35 C36 C37 124.1(7) . . ? N42 C37 C38 121.1(8) . . ? N42 C37 C36 114.9(6) . . ? C38 C37 C36 124.0(8) . . ? C37 C38 C39 119.4(9) . . ? C40 C39 C38 118.7(7) . . ? C39 C40 C41 121.3(8) . . ? N42 C41 C40 120.6(8) . . ? C37 N42 C41 118.8(6) . . ? C37 N42 Ru1 115.5(4) . . ? C41 N42 Ru1 125.7(5) . . ? C52 N51 C56 117.5(5) . . ? C52 N51 Ru1 126.8(4) . . ? C56 N51 Ru1 115.4(4) . . ? N51 C52 C53 122.9(6) . . ? C54 C53 C52 121.7(6) . . ? C53 C54 C55 116.1(6) . . ? C53 C54 C540 123.4(7) . . ? C55 C54 C540 120.4(7) . . ? C56 C55 C54 120.3(6) . . ? N51 C56 C55 121.6(5) . . ? N51 C56 C57 115.1(5) . . ? C55 C56 C57 123.2(5) . . ? N62 C57 C58 121.5(5) . . ? N62 C57 C56 114.5(5) . . ? C58 C57 C56 124.0(5) . . ? C59 C58 C57 120.5(6) . . ? C58 C59 C60 118.2(6) . . ? C58 C59 C590 120.7(7) . . ? C60 C59 C590 121.1(7) . . ? C59 C60 C61 118.8(7) . . ? N62 C61 C60 123.5(7) . . ? C61 N62 C57 117.4(5) . . ? C61 N62 Ru1 127.1(4) . . ? C57 N62 Ru1 115.5(4) . . ? N100 C101 C102 177.4(15) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.023 _refine_diff_density_min -0.689 _refine_diff_density_rms 0.093 _publ_section_references ; Kabsch, W. (1988), J.Appl.Cryst 21 916-932. Sheldrick, G.M. (1990) SHELX86, Acta Cryst. A46 467-480. Sheldrick, G.M. (1993) SHELXL program for crystallography refinement. University of Gottingen, Germany. Spek, A.L., (1994) PLATON-94 program, Utrecht University, The Netherlands Walker, N. and Stuart, D., Acta Crystl 1983 A39 158. ; #=END