# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2000 # CCDC Number: 440/225 data_L _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H20 N6 ' _chemical_formula_weight 416.48 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' '-x, y-1/2, -z-1/2' _cell_length_a 10.404(14) _cell_length_b 18.94(2) _cell_length_c 11.673(14) _cell_angle_alpha 90.00 _cell_angle_beta 105.800(10) _cell_angle_gamma 90.00 _cell_volume 2213(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.250 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 872 _exptl_absorpt_coefficient_mu 0.078 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Marresearch Image Plate' _diffrn_measurement_method '95 frames at 2^o intervals, counting time 2 min.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7894 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_sigmaI/netI 0.0477 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 26.03 _reflns_number_total 4337 _reflns_number_gt 2576 _reflns_threshold_expression 2sigma(I) _computing_data_collection 'XDS (Kabsch, 1991)' _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'PLATON(Spek,1994)' _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^)+(0.1349P)^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 0.015(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 4337 _refine_ls_number_parameters 290 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1218 _refine_ls_R_factor_gt 0.0695 _refine_ls_wR_factor_ref 0.2214 _refine_ls_wR_factor_gt 0.1867 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5387(2) 0.11859(12) 0.4437(2) 0.0512(6) Uani 1 d . . . C2 C 0.5386(2) 0.13843(11) 0.3183(2) 0.0504(6) Uani 1 d . . . N3 N 0.6153(2) 0.06998(10) 0.50286(18) 0.0576(6) Uani 1 d . . . N4 N 0.6921(2) 0.03859(11) 0.43372(19) 0.0628(6) Uani 1 d . . . C5 C 0.7720(3) -0.00838(12) 0.4897(2) 0.0574(6) Uani 1 d . . . H5 H 0.7765 -0.0177 0.5689 0.069 Uiso 1 calc R . . N6 N 0.6033(2) 0.19313(11) 0.29756(18) 0.0557(5) Uani 1 d . . . N7 N 0.6689(2) 0.22904(10) 0.40329(18) 0.0594(6) Uani 1 d . . . C8 C 0.7492(3) 0.27558(12) 0.3889(2) 0.0572(6) Uani 1 d . . . H8 H 0.7564 0.2849 0.3126 0.069 Uiso 1 calc R . . C11 C 0.8568(3) -0.04795(12) 0.4314(2) 0.0572(6) Uani 1 d . . . C12 C 0.8477(3) -0.04008(16) 0.3114(3) 0.0746(8) Uani 1 d . . . H12 H 0.7874 -0.0082 0.2650 0.090 Uiso 1 calc R . . C13 C 0.9294(4) -0.08025(19) 0.2620(3) 0.0901(10) Uani 1 d . . . H13 H 0.9246 -0.0762 0.1815 0.108 Uiso 1 calc R . . C14 C 1.0174(3) -0.12598(18) 0.3327(3) 0.0888(10) Uani 1 d . . . H14 H 1.0727 -0.1541 0.3012 0.107 Uiso 1 calc R . . C15 C 1.0226(3) -0.12968(16) 0.4511(4) 0.0870(10) Uani 1 d . . . H15 H 1.0851 -0.1599 0.4990 0.104 Uiso 1 calc R . . N16 N 0.9437(2) -0.09269(12) 0.5023(2) 0.0703(7) Uani 1 d . . . C21 C 0.4627(2) 0.09488(12) 0.2179(2) 0.0528(6) Uani 1 d . . . C22 C 0.4526(3) 0.11407(15) 0.1002(2) 0.0647(7) Uani 1 d . . . H22 H 0.4935 0.1551 0.0841 0.078 Uiso 1 calc R . . C23 C 0.4000(3) 0.03343(13) 0.2384(2) 0.0645(7) Uani 1 d . . . H23 H 0.4061 0.0198 0.3163 0.077 Uiso 1 calc R . . C24 C 0.3818(3) 0.07213(17) 0.0079(3) 0.0767(8) Uani 1 d . . . H24 H 0.3754 0.0852 -0.0702 0.092 Uiso 1 calc R . . C25 C 0.3283(3) -0.00816(15) 0.1448(3) 0.0767(8) Uani 1 d . . . H25 H 0.2857 -0.0489 0.1598 0.092 Uiso 1 calc R . . C26 C 0.3207(3) 0.01121(16) 0.0299(3) 0.0778(9) Uani 1 d . . . H26 H 0.2742 -0.0169 -0.0332 0.093 Uiso 1 calc R . . C36 C 0.4580(3) 0.15146(14) 0.6200(2) 0.0670(7) Uani 1 d . . . H36 H 0.5261 0.1242 0.6679 0.080 Uiso 1 calc R . . C32 C 0.3419(3) 0.19692(14) 0.4286(3) 0.0668(7) Uani 1 d . . . H32 H 0.3317 0.2006 0.3471 0.080 Uiso 1 calc R . . C33 C 0.2539(3) 0.23182(16) 0.4793(3) 0.0804(9) Uani 1 d . . . H33 H 0.1845 0.2586 0.4320 0.096 Uiso 1 calc R . . C34 C 0.2698(3) 0.22667(16) 0.6003(3) 0.0809(9) Uani 1 d . . . H34 H 0.2118 0.2505 0.6349 0.097 Uiso 1 calc R . . C35 C 0.3708(4) 0.18650(15) 0.6694(3) 0.0789(9) Uani 1 d . . . H35 H 0.3804 0.1829 0.7507 0.095 Uiso 1 calc R . . C31 C 0.4450(3) 0.15653(12) 0.4983(2) 0.0534(6) Uani 1 d . . . C41 C 0.8325(3) 0.31581(12) 0.4907(2) 0.0548(6) Uani 1 d . . . N42 N 0.9331(3) 0.35147(14) 0.4676(2) 0.0806(7) Uani 1 d . . . C43 C 1.0149(4) 0.38557(19) 0.5597(3) 0.0968(11) Uani 1 d . . . H43 H 1.0877 0.4093 0.5465 0.116 Uiso 1 calc R . . C44 C 0.9979(4) 0.38775(18) 0.6730(3) 0.0893(10) Uani 1 d . . . H44 H 1.0572 0.4124 0.7339 0.107 Uiso 1 calc R . . C45 C 0.8919(4) 0.35270(18) 0.6924(3) 0.0881(10) Uani 1 d . . . H45 H 0.8763 0.3537 0.7671 0.106 Uiso 1 calc R . . C46 C 0.8081(3) 0.31580(15) 0.6009(2) 0.0705(8) Uani 1 d . . . H46 H 0.7357 0.2911 0.6131 0.085 Uiso 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 C1 0.0529(13) 0.0487(11) 0.0500(14) 0.0007(10) 0.0108(11) -0.0072(11) C2 0.0499(13) 0.0497(12) 0.0504(14) 0.0026(10) 0.0117(11) 0.0035(10) N3 0.0652(13) 0.0551(11) 0.0512(12) 0.0034(9) 0.0136(10) 0.0020(10) N4 0.0689(14) 0.0600(11) 0.0573(13) 0.0064(10) 0.0136(11) 0.0111(11) C5 0.0608(15) 0.0547(12) 0.0516(15) 0.0061(11) 0.0068(12) -0.0021(12) N6 0.0568(12) 0.0597(11) 0.0500(12) 0.0016(9) 0.0135(10) -0.0031(10) N7 0.0660(13) 0.0587(11) 0.0537(12) 0.0005(10) 0.0164(10) -0.0069(11) C8 0.0603(15) 0.0574(13) 0.0565(15) 0.0031(11) 0.0201(12) -0.0044(12) C11 0.0579(15) 0.0510(12) 0.0553(15) 0.0022(11) 0.0030(12) -0.0033(11) C12 0.077(2) 0.0789(17) 0.0652(18) 0.0034(15) 0.0152(16) 0.0156(16) C13 0.100(3) 0.100(2) 0.075(2) -0.0038(18) 0.032(2) 0.017(2) C14 0.075(2) 0.092(2) 0.101(3) -0.016(2) 0.026(2) 0.0109(18) C15 0.070(2) 0.0748(18) 0.106(3) 0.0028(18) 0.0079(19) 0.0196(16) N16 0.0655(15) 0.0633(12) 0.0731(16) 0.0053(11) 0.0034(12) 0.0072(11) C21 0.0511(14) 0.0528(12) 0.0522(14) 0.0005(11) 0.0101(11) 0.0073(11) C22 0.0640(16) 0.0743(16) 0.0540(16) 0.0033(13) 0.0132(13) 0.0020(13) C23 0.0738(18) 0.0585(14) 0.0580(16) 0.0031(12) 0.0124(14) -0.0056(13) C24 0.076(2) 0.095(2) 0.0538(17) -0.0019(15) 0.0090(15) 0.0059(17) C25 0.0759(19) 0.0639(15) 0.079(2) -0.0038(15) 0.0007(16) -0.0073(14) C26 0.0745(19) 0.0759(18) 0.068(2) -0.0169(15) -0.0061(15) 0.0060(16) C36 0.087(2) 0.0600(14) 0.0556(16) -0.0063(12) 0.0221(15) -0.0019(14) C32 0.0738(18) 0.0651(14) 0.0645(17) 0.0061(13) 0.0241(15) 0.0043(14) C33 0.075(2) 0.0742(17) 0.097(2) -0.0013(16) 0.0323(18) 0.0066(16) C34 0.087(2) 0.0713(17) 0.096(2) -0.0249(17) 0.045(2) -0.0117(17) C35 0.107(3) 0.0688(16) 0.069(2) -0.0127(15) 0.0388(19) -0.0118(18) C31 0.0638(15) 0.0443(11) 0.0523(14) -0.0054(10) 0.0165(12) -0.0096(11) C41 0.0569(14) 0.0523(12) 0.0551(15) 0.0009(11) 0.0153(12) -0.0013(11) N42 0.0805(17) 0.0936(16) 0.0752(16) -0.0149(13) 0.0341(14) -0.0311(14) C43 0.090(2) 0.110(3) 0.093(3) -0.021(2) 0.031(2) -0.040(2) C44 0.096(2) 0.091(2) 0.076(2) -0.0227(18) 0.0140(19) -0.0181(19) C45 0.112(3) 0.092(2) 0.0622(19) -0.0085(16) 0.0280(19) -0.015(2) C46 0.0807(19) 0.0727(16) 0.0636(18) -0.0007(14) 0.0290(16) -0.0087(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N3 1.288(3) . ? C1 C31 1.488(4) . ? C1 C2 1.512(4) . ? C2 N6 1.293(3) . ? C2 C21 1.474(3) . ? N3 N4 1.413(3) . ? N4 C5 1.270(3) . ? C5 C11 1.459(4) . ? N6 N7 1.411(3) . ? N7 C8 1.258(3) . ? C8 C41 1.477(4) . ? C11 N16 1.347(3) . ? C11 C12 1.386(4) . ? C12 C13 1.379(4) . ? C13 C14 1.363(5) . ? C14 C15 1.370(5) . ? C15 N16 1.337(4) . ? C21 C23 1.387(4) . ? C21 C22 1.396(4) . ? C22 C24 1.379(4) . ? C23 C25 1.389(4) . ? C24 C26 1.375(5) . ? C25 C26 1.372(5) . ? C36 C35 1.371(4) . ? C36 C31 1.393(4) . ? C32 C33 1.386(4) . ? C32 C31 1.387(4) . ? C33 C34 1.380(5) . ? C34 C35 1.368(5) . ? C41 N42 1.333(4) . ? C41 C46 1.378(4) . ? N42 C43 1.341(4) . ? C43 C44 1.381(5) . ? C44 C45 1.359(5) . ? C45 C46 1.372(4) . ? 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 N3 C1 C31 119.9(2) . . ? N3 C1 C2 122.3(2) . . ? C31 C1 C2 117.9(2) . . ? N6 C2 C21 119.5(2) . . ? N6 C2 C1 121.1(2) . . ? C21 C2 C1 119.3(2) . . ? C1 N3 N4 111.0(2) . . ? C5 N4 N3 113.2(2) . . ? N4 C5 C11 120.9(2) . . ? C2 N6 N7 112.0(2) . . ? C8 N7 N6 113.7(2) . . ? N7 C8 C41 121.3(2) . . ? N16 C11 C12 122.6(3) . . ? N16 C11 C5 115.2(2) . . ? C12 C11 C5 122.2(2) . . ? C13 C12 C11 118.9(3) . . ? C14 C13 C12 119.1(3) . . ? C13 C14 C15 118.6(3) . . ? N16 C15 C14 124.3(3) . . ? C15 N16 C11 116.5(3) . . ? C23 C21 C22 118.4(2) . . ? C23 C21 C2 120.5(2) . . ? C22 C21 C2 121.1(2) . . ? C24 C22 C21 120.0(3) . . ? C21 C23 C25 121.1(3) . . ? C26 C24 C22 120.9(3) . . ? C26 C25 C23 119.6(3) . . ? C25 C26 C24 120.0(3) . . ? C35 C36 C31 120.2(3) . . ? C33 C32 C31 120.5(3) . . ? C34 C33 C32 119.6(3) . . ? C35 C34 C33 120.1(3) . . ? C34 C35 C36 120.7(3) . . ? C32 C31 C36 118.8(2) . . ? C32 C31 C1 120.5(2) . . ? C36 C31 C1 120.7(2) . . ? N42 C41 C46 122.9(2) . . ? N42 C41 C8 114.8(2) . . ? C46 C41 C8 122.3(2) . . ? C41 N42 C43 116.3(3) . . ? N42 C43 C44 124.3(3) . . ? C45 C44 C43 117.8(3) . . ? C44 C45 C46 119.5(3) . . ? C45 C46 C41 119.1(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 C1 C2 N6 -99.5(3) . . . . ? C31 C1 C2 N6 81.4(3) . . . . ? N3 C1 C2 C21 80.9(3) . . . . ? C31 C1 C2 C21 -98.2(3) . . . . ? C31 C1 N3 N4 177.50(19) . . . . ? C2 C1 N3 N4 -1.6(3) . . . . ? C1 N3 N4 C5 178.1(2) . . . . ? N3 N4 C5 C11 178.2(2) . . . . ? C21 C2 N6 N7 179.32(19) . . . . ? C1 C2 N6 N7 -0.3(3) . . . . ? C2 N6 N7 C8 169.4(2) . . . . ? N6 N7 C8 C41 -176.5(2) . . . . ? N4 C5 C11 N16 175.5(2) . . . . ? N4 C5 C11 C12 -4.8(4) . . . . ? N16 C11 C12 C13 0.9(4) . . . . ? C5 C11 C12 C13 -178.8(3) . . . . ? C11 C12 C13 C14 -0.6(5) . . . . ? C12 C13 C14 C15 -0.9(5) . . . . ? C13 C14 C15 N16 2.1(5) . . . . ? C14 C15 N16 C11 -1.8(5) . . . . ? C12 C11 N16 C15 0.2(4) . . . . ? C5 C11 N16 C15 179.9(2) . . . . ? N6 C2 C21 C23 175.7(2) . . . . ? C1 C2 C21 C23 -4.7(3) . . . . ? N6 C2 C21 C22 -4.0(4) . . . . ? C1 C2 C21 C22 175.6(2) . . . . ? C23 C21 C22 C24 -0.2(4) . . . . ? C2 C21 C22 C24 179.5(2) . . . . ? C22 C21 C23 C25 -0.2(4) . . . . ? C2 C21 C23 C25 -179.9(2) . . . . ? C21 C22 C24 C26 -0.1(4) . . . . ? C21 C23 C25 C26 0.9(4) . . . . ? C23 C25 C26 C24 -1.2(5) . . . . ? C22 C24 C26 C25 0.8(5) . . . . ? C31 C32 C33 C34 0.5(4) . . . . ? C32 C33 C34 C35 -0.9(5) . . . . ? C33 C34 C35 C36 0.6(4) . . . . ? C31 C36 C35 C34 0.2(4) . . . . ? C33 C32 C31 C36 0.3(4) . . . . ? C33 C32 C31 C1 179.5(2) . . . . ? C35 C36 C31 C32 -0.6(4) . . . . ? C35 C36 C31 C1 -179.8(2) . . . . ? N3 C1 C31 C32 -165.3(2) . . . . ? C2 C1 C31 C32 13.8(3) . . . . ? N3 C1 C31 C36 13.9(3) . . . . ? C2 C1 C31 C36 -167.0(2) . . . . ? N7 C8 C41 N42 165.6(2) . . . . ? N7 C8 C41 C46 -13.9(4) . . . . ? C46 C41 N42 C43 2.9(4) . . . . ? C8 C41 N42 C43 -176.6(3) . . . . ? C41 N42 C43 C44 -2.4(5) . . . . ? N42 C43 C44 C45 0.4(6) . . . . ? C43 C44 C45 C46 1.2(5) . . . . ? C44 C45 C46 C41 -0.7(5) . . . . ? N42 C41 C46 C45 -1.4(5) . . . . ? C8 C41 C46 C45 178.1(3) . . . . ? _refine_diff_density_max 0.281 _refine_diff_density_min -0.206 _refine_diff_density_rms 0.045 #===END data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H32 F12 N8 O P2 Ru' _chemical_formula_weight 1079.79 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.785(15) _cell_length_b 16.860(19) _cell_length_c 20.91(2) _cell_angle_alpha 90.00 _cell_angle_beta 102.037(10) _cell_angle_gamma 90.00 _cell_volume 4753(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2168 _exptl_absorpt_coefficient_mu 0.488 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Marresearch Image Plate' _diffrn_measurement_method '95 frames at 2^o intervals, counting time 2 min.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20082 _diffrn_reflns_av_R_equivalents 0.0754 _diffrn_reflns_av_sigmaI/netI 0.1063 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 26.02 _reflns_number_total 7954 _reflns_number_gt 3716 _reflns_threshold_expression 2sigma(I) _computing_data_collection 'XDS (Kabsch, 1991)' _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'PLATON(Spek,1994)' _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^)+(0.1765P)^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 0.0013(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7954 _refine_ls_number_parameters 615 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2252 _refine_ls_R_factor_gt 0.1137 _refine_ls_wR_factor_ref 0.3301 _refine_ls_wR_factor_gt 0.2809 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.118 _refine_ls_shift/su_mean 0.007 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 0.74902(7) 0.23901(5) 0.98308(5) 0.0790(5) Uani 1 d . . . P1 P 1.0052(4) 0.1413(3) 1.2287(2) 0.1294(15) Uani 1 d . . . F11 F 0.9746(10) 0.2277(7) 1.2197(8) 0.245(8) Uani 1 d . . . F12 F 0.9230(11) 0.1167(9) 1.1753(9) 0.312(11) Uani 1 d . . . F13 F 1.0918(11) 0.1673(13) 1.2777(12) 0.401(16) Uani 1 d . . . F14 F 1.0711(14) 0.1396(10) 1.1820(9) 0.297(9) Uani 1 d . . . F15 F 0.955(2) 0.1311(13) 1.2766(11) 0.410(16) Uani 1 d . . . F16 F 1.0434(13) 0.0543(9) 1.2340(8) 0.268(7) Uani 1 d . . . P2 P 1.1401(4) 0.2237(2) 0.8902(2) 0.1220(14) Uani 1 d . . . F21 F 1.0795(13) 0.1609(10) 0.8499(11) 0.317(9) Uani 1 d . . . F22 F 1.0863(15) 0.1927(11) 0.9397(12) 0.326(11) Uani 1 d . . . F23 F 1.0604(14) 0.2808(7) 0.8671(11) 0.351(13) Uani 1 d . . . F24 F 1.1913(15) 0.2798(8) 0.9367(10) 0.310(11) Uani 1 d . . . F25 F 1.2048(16) 0.2363(17) 0.8455(11) 0.407(17) Uani 1 d . . . F26 F 1.2184(8) 0.1631(7) 0.9220(7) 0.217(5) Uani 1 d . . . N11 N 0.7942(7) 0.2537(4) 0.8995(4) 0.072(2) Uani 1 d . . . N12 N 0.8030(7) 0.3253(4) 0.8708(4) 0.080(2) Uani 1 d . . . C13 C 0.8293(8) 0.3267(5) 0.8140(5) 0.070(3) Uani 1 d . . . C14 C 0.8450(8) 0.2576(6) 0.7821(5) 0.076(3) Uani 1 d . . . N15 N 0.8453(6) 0.1891(5) 0.8123(4) 0.079(2) Uani 1 d . . . C16 C 0.8247(8) 0.1897(5) 0.8712(5) 0.073(3) Uani 1 d . . . C131 C 0.8463(9) 0.4098(5) 0.7924(5) 0.079(3) Uani 1 d . . . C132 C 0.9289(10) 0.4281(6) 0.7717(6) 0.107(4) Uani 1 d . . . H132 H 0.9741 0.3880 0.7688 0.129 Uiso 1 calc R . . C133 C 0.9502(15) 0.5056(8) 0.7541(8) 0.152(7) Uani 1 d . . . H133 H 1.0081 0.5172 0.7397 0.183 Uiso 1 calc R . . C134 C 0.8850(18) 0.5614(9) 0.7588(8) 0.155(7) Uani 1 d . . . H134 H 0.8994 0.6134 0.7493 0.186 Uiso 1 calc R . . C135 C 0.7966(13) 0.5461(7) 0.7772(7) 0.125(5) Uani 1 d . . . H135 H 0.7510 0.5866 0.7778 0.149 Uiso 1 calc R . . C136 C 0.7757(10) 0.4667(6) 0.7955(5) 0.101(4) Uani 1 d . . . H136 H 0.7172 0.4543 0.8088 0.122 Uiso 1 calc R . . C141 C 0.8569(9) 0.2502(6) 0.7117(5) 0.080(3) Uani 1 d . . . C142 C 0.7974(10) 0.2961(7) 0.6615(6) 0.107(4) Uani 1 d . . . H142 H 0.7549 0.3345 0.6720 0.128 Uiso 1 calc R . . C143 C 0.8029(12) 0.2836(9) 0.5974(7) 0.118(5) Uani 1 d . . . H143 H 0.7609 0.3115 0.5645 0.142 Uiso 1 calc R . . C144 C 0.8664(15) 0.2329(9) 0.5821(7) 0.121(5) Uani 1 d . . . H144 H 0.8687 0.2256 0.5384 0.145 Uiso 1 calc R . . C145 C 0.9293(13) 0.1904(8) 0.6290(7) 0.126(5) Uani 1 d . . . H145 H 0.9751 0.1561 0.6168 0.151 Uiso 1 calc R . . C146 C 0.9256(10) 0.1982(7) 0.6966(6) 0.099(4) Uani 1 d . . . H146 H 0.9678 0.1695 0.7288 0.119 Uiso 1 calc R . . N21 N 0.6146(8) 0.1909(5) 0.9430(5) 0.087(3) Uani 1 d . . . C22 C 0.5688(12) 0.1896(7) 0.8817(8) 0.109(4) Uani 1 d . . . H22 H 0.5987 0.2140 0.8509 0.131 Uiso 1 calc R . . C23 C 0.4711(12) 0.1509(8) 0.8591(8) 0.115(4) Uani 1 d . . . H23 H 0.4396 0.1492 0.8152 0.137 Uiso 1 calc R . . C24 C 0.4311(13) 0.1186(9) 0.9059(12) 0.134(6) Uani 1 d . . . H24 H 0.3698 0.0938 0.8936 0.160 Uiso 1 calc R . . C25 C 0.4761(14) 0.1198(8) 0.9722(11) 0.125(5) Uani 1 d . . . C26 C 0.5668(11) 0.1575(7) 0.9883(8) 0.097(4) Uani 1 d . . . C27 C 0.4332(16) 0.0810(10) 1.0207(13) 0.146(7) Uani 1 d . . . H27 H 0.3756 0.0511 1.0085 0.175 Uiso 1 calc R . . C28 C 0.4766(16) 0.0884(11) 1.0829(15) 0.160(9) Uani 1 d . . . H28 H 0.4473 0.0650 1.1144 0.193 Uiso 1 calc R . . C29 C 0.5641(18) 0.1296(10) 1.1027(10) 0.137(6) Uani 1 d . . . C30 C 0.6200(17) 0.1487(13) 1.1672(12) 0.163(8) Uani 1 d . . . H30 H 0.5968 0.1284 1.2027 0.195 Uiso 1 calc R . . C31 C 0.7045(15) 0.1942(13) 1.1807(8) 0.151(7) Uani 1 d . . . H31 H 0.7367 0.2046 1.2236 0.182 Uiso 1 calc R . . C32 C 0.7403(13) 0.2241(9) 1.1285(8) 0.123(5) Uani 1 d . . . H32 H 0.7954 0.2573 1.1379 0.147 Uiso 1 calc R . . N33 N 0.7035(10) 0.2095(7) 1.0686(6) 0.103(3) Uani 1 d . . . C34 C 0.6148(14) 0.1665(8) 1.0529(8) 0.108(5) Uani 1 d . . . N41 N 0.8096(6) 0.1278(4) 0.9713(4) 0.075(2) Uani 1 d . . . C42 C 0.8340(8) 0.1181(5) 0.9135(5) 0.077(3) Uani 1 d . . . C43 C 0.8690(9) 0.0483(6) 0.8934(5) 0.093(3) Uani 1 d . . . H43 H 0.8856 0.0440 0.8527 0.111 Uiso 1 calc R . . C44 C 0.8789(10) -0.0166(6) 0.9366(7) 0.110(4) Uani 1 d . . . H44 H 0.9014 -0.0655 0.9252 0.132 Uiso 1 calc R . . C45 C 0.8546(10) -0.0051(6) 0.9950(7) 0.109(4) Uani 1 d . . . H45 H 0.8622 -0.0469 1.0247 0.130 Uiso 1 calc R . . C46 C 0.8190(9) 0.0663(6) 1.0122(6) 0.092(3) Uani 1 d . . . H46 H 0.8013 0.0717 1.0525 0.111 Uiso 1 calc R . . N61 N 0.8768(10) 0.2933(6) 1.0285(5) 0.094(3) Uani 1 d . . . C66 C 0.8714(16) 0.3745(10) 1.0365(6) 0.115(5) Uani 1 d . . . C62 C 0.9675(14) 0.2671(10) 1.0504(7) 0.126(5) Uani 1 d . . . H62 H 0.9765 0.2126 1.0478 0.151 Uiso 1 calc R . . C63 C 1.051(2) 0.310(2) 1.0768(11) 0.203(15) Uani 1 d . . . H63 H 1.1119 0.2855 1.0905 0.244 Uiso 1 calc R . . C64 C 1.043(3) 0.387(3) 1.0824(13) 0.22(2) Uani 1 d . . . H64 H 1.0991 0.4174 1.0989 0.258 Uiso 1 calc R . . C65 C 0.954(2) 0.4220(12) 1.0642(10) 0.150(8) Uani 1 d . . . C68 C 0.934(3) 0.5049(18) 1.0677(16) 0.223(16) Uani 1 d . . . H68 H 0.9850 0.5385 1.0882 0.268 Uiso 1 calc R . . C70 C 0.842(3) 0.5366(14) 1.0414(15) 0.25(2) Uani 1 d . . . H70 H 0.8347 0.5914 1.0429 0.305 Uiso 1 calc R . . C71 C 0.756(2) 0.4908(11) 1.0119(10) 0.174(10) Uani 1 d . . . C72 C 0.659(3) 0.5112(12) 0.9816(14) 0.199(14) Uani 1 d . . . H72 H 0.6438 0.5649 0.9784 0.239 Uiso 1 calc R . . C73 C 0.590(2) 0.4630(12) 0.9580(10) 0.188(10) Uani 1 d . . . H73 H 0.5263 0.4817 0.9405 0.226 Uiso 1 calc R . . C74 C 0.6104(14) 0.3785(8) 0.9584(7) 0.128(5) Uani 1 d . . . H74 H 0.5616 0.3424 0.9398 0.154 Uiso 1 calc R . . N75 N 0.7007(11) 0.3546(6) 0.9862(5) 0.105(3) Uani 1 d . . . C76 C 0.7783(19) 0.4038(9) 1.0101(8) 0.126(6) Uani 1 d . . . O100 O 1.138(3) 0.084(2) 0.6494(18) 0.261(15) Uiso 0.50 d P . . O200 O 0.892(2) 0.160(2) 1.4065(16) 0.241(13) Uiso 0.50 d P . . 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 0.1020(9) 0.0688(6) 0.0726(6) 0.0090(4) 0.0329(5) 0.0118(5) P1 0.126(4) 0.164(4) 0.097(3) -0.006(3) 0.020(3) 0.015(3) F11 0.229(14) 0.152(8) 0.306(19) -0.037(10) -0.055(13) 0.047(8) F12 0.186(13) 0.292(17) 0.37(2) -0.147(15) -0.131(15) 0.078(12) F13 0.170(12) 0.48(3) 0.47(3) -0.34(2) -0.122(16) 0.112(15) F14 0.36(2) 0.299(18) 0.294(18) -0.059(15) 0.216(19) -0.081(16) F15 0.63(4) 0.40(3) 0.30(2) 0.12(2) 0.33(3) 0.08(3) F16 0.288(16) 0.223(13) 0.259(16) -0.025(11) -0.026(13) 0.099(13) P2 0.143(4) 0.092(2) 0.125(3) 0.004(2) 0.014(3) -0.007(3) F21 0.251(16) 0.273(16) 0.40(2) -0.180(17) -0.007(16) -0.029(13) F22 0.34(2) 0.255(18) 0.44(3) 0.06(2) 0.23(2) 0.081(16) F23 0.293(19) 0.135(8) 0.52(3) 0.084(14) -0.159(19) 0.010(11) F24 0.37(2) 0.139(8) 0.33(2) -0.044(12) -0.118(18) 0.006(12) F25 0.30(2) 0.66(4) 0.27(2) 0.20(3) 0.082(19) -0.14(3) F26 0.178(10) 0.179(9) 0.286(14) 0.076(10) 0.030(10) 0.052(8) N11 0.107(7) 0.054(4) 0.056(5) 0.002(3) 0.020(5) 0.011(4) N12 0.104(7) 0.067(5) 0.072(6) 0.005(4) 0.027(5) 0.014(4) C13 0.085(8) 0.064(5) 0.062(6) -0.002(5) 0.015(6) 0.003(5) C14 0.075(8) 0.077(6) 0.074(7) 0.008(5) 0.015(6) -0.001(5) N15 0.094(7) 0.074(5) 0.073(6) -0.010(4) 0.025(5) -0.012(4) C16 0.077(8) 0.064(6) 0.081(7) 0.005(5) 0.018(6) 0.004(5) C131 0.102(9) 0.066(6) 0.074(7) -0.005(5) 0.033(7) -0.009(6) C132 0.143(13) 0.078(7) 0.114(10) -0.004(6) 0.058(9) -0.004(7) C133 0.230(19) 0.080(9) 0.180(16) 0.013(9) 0.119(15) 0.000(11) C134 0.27(2) 0.092(10) 0.130(13) 0.031(9) 0.097(15) -0.020(13) C135 0.182(16) 0.078(8) 0.100(10) -0.009(7) -0.002(10) 0.040(9) C136 0.139(12) 0.073(7) 0.092(9) 0.007(6) 0.023(8) 0.022(7) C141 0.095(9) 0.085(7) 0.061(6) -0.008(5) 0.020(6) -0.018(6) C142 0.130(12) 0.093(8) 0.091(9) 0.004(7) 0.009(9) -0.043(8) C143 0.145(14) 0.132(11) 0.078(10) -0.015(8) 0.027(9) -0.026(10) C144 0.184(17) 0.123(11) 0.058(8) -0.018(8) 0.030(10) -0.024(11) C145 0.188(16) 0.116(10) 0.086(10) -0.039(8) 0.055(11) -0.028(10) C146 0.118(11) 0.097(8) 0.082(8) -0.026(6) 0.024(8) -0.006(7) N21 0.115(8) 0.069(5) 0.081(7) 0.003(5) 0.030(6) 0.005(5) C22 0.131(14) 0.086(8) 0.117(12) 0.003(8) 0.040(10) 0.015(8) C23 0.102(12) 0.106(9) 0.134(13) -0.036(9) 0.019(10) 0.007(8) C24 0.110(14) 0.118(11) 0.187(19) -0.046(12) 0.064(15) -0.017(9) C25 0.127(16) 0.083(8) 0.177(18) -0.003(10) 0.062(14) 0.008(9) C26 0.082(11) 0.084(7) 0.133(13) 0.011(8) 0.042(10) 0.016(7) C27 0.146(18) 0.098(10) 0.21(2) 0.006(13) 0.065(17) -0.025(10) C28 0.102(17) 0.129(14) 0.28(3) 0.022(17) 0.102(19) 0.006(12) C29 0.174(19) 0.145(13) 0.111(13) 0.043(10) 0.075(13) 0.053(13) C30 0.155(18) 0.199(19) 0.156(19) 0.093(15) 0.083(16) 0.072(15) C31 0.129(15) 0.24(2) 0.097(11) 0.052(13) 0.039(11) 0.047(15) C32 0.144(13) 0.154(12) 0.089(10) 0.029(9) 0.067(10) 0.025(10) N33 0.107(10) 0.114(8) 0.092(9) -0.003(6) 0.030(7) 0.028(7) C34 0.119(13) 0.100(9) 0.117(12) 0.034(8) 0.052(11) 0.058(9) N41 0.086(7) 0.060(4) 0.085(6) 0.006(4) 0.030(5) 0.005(4) C42 0.103(9) 0.047(5) 0.088(8) -0.001(5) 0.037(7) 0.005(5) C43 0.130(11) 0.076(7) 0.071(7) -0.007(5) 0.018(7) -0.008(6) C44 0.134(12) 0.069(7) 0.134(12) 0.015(7) 0.041(10) 0.025(7) C45 0.136(12) 0.061(7) 0.133(12) 0.032(7) 0.037(10) 0.004(7) C46 0.110(10) 0.082(7) 0.088(8) 0.033(6) 0.028(7) 0.004(7) N61 0.112(10) 0.094(7) 0.078(7) -0.009(5) 0.020(6) -0.006(6) C66 0.154(16) 0.137(14) 0.052(8) -0.009(8) 0.017(9) 0.003(13) C62 0.113(14) 0.170(14) 0.086(10) 0.004(9) 0.000(10) 0.017(13) C63 0.125(18) 0.38(4) 0.100(14) -0.05(2) 0.022(12) -0.12(3) C64 0.21(3) 0.37(5) 0.080(14) -0.05(2) 0.046(18) -0.15(4) C65 0.21(2) 0.127(14) 0.116(15) -0.043(11) 0.053(16) -0.087(16) C68 0.35(5) 0.14(2) 0.18(3) -0.031(17) 0.05(3) -0.08(2) C70 0.52(7) 0.098(16) 0.18(3) -0.073(17) 0.16(4) -0.14(3) C71 0.31(3) 0.103(14) 0.123(15) 0.024(11) 0.087(18) 0.036(18) C72 0.34(4) 0.085(13) 0.19(3) 0.005(14) 0.10(3) 0.040(19) C73 0.26(3) 0.117(14) 0.169(19) 0.010(13) 0.009(17) 0.078(17) C74 0.183(16) 0.104(10) 0.109(11) 0.020(8) 0.058(11) 0.067(10) N75 0.147(11) 0.090(7) 0.091(7) 0.013(6) 0.058(7) 0.044(8) C76 0.21(2) 0.088(10) 0.098(11) -0.017(8) 0.070(13) -0.039(12) _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 N11 1.990(8) . ? Ru1 N21 2.036(11) . ? Ru1 N61 2.036(12) . ? Ru1 N75 2.065(10) . ? Ru1 N33 2.075(12) . ? Ru1 N41 2.088(7) . ? P1 F15 1.344(15) . ? P1 F14 1.467(13) . ? P1 F13 1.468(13) . ? P1 F12 1.474(12) . ? P1 F11 1.517(12) . ? P1 F16 1.556(13) . ? P2 F24 1.433(14) . ? P2 F25 1.436(18) . ? P2 F23 1.466(14) . ? P2 F22 1.488(17) . ? P2 F21 1.495(14) . ? P2 F26 1.534(11) . ? N11 C16 1.338(12) . ? N11 N12 1.365(10) . ? N12 C13 1.312(11) . ? C13 C14 1.381(13) . ? C13 C131 1.506(13) . ? C14 N15 1.316(12) . ? C14 C141 1.520(15) . ? N15 C16 1.321(12) . ? C16 C42 1.486(13) . ? C131 C132 1.337(14) . ? C131 C136 1.377(14) . ? C132 C133 1.405(16) . ? C133 C134 1.32(2) . ? C134 C135 1.38(2) . ? C135 C136 1.438(17) . ? C141 C146 1.375(15) . ? C141 C142 1.418(16) . ? C142 C143 1.375(17) . ? C143 C144 1.31(2) . ? C144 C145 1.37(2) . ? C145 C146 1.431(16) . ? N21 C22 1.305(16) . ? N21 C26 1.381(15) . ? C22 C23 1.483(18) . ? C23 C24 1.33(2) . ? C24 C25 1.40(2) . ? C25 C26 1.381(19) . ? C25 C27 1.43(2) . ? C26 C34 1.383(19) . ? C27 C28 1.32(2) . ? C28 C29 1.38(2) . ? C29 C30 1.44(3) . ? C29 C34 1.504(19) . ? C30 C31 1.38(3) . ? C31 C32 1.383(18) . ? C32 N33 1.274(17) . ? N33 C34 1.400(18) . ? N41 C42 1.331(11) . ? N41 C46 1.332(11) . ? C42 C43 1.370(13) . ? C43 C44 1.407(15) . ? C44 C45 1.345(16) . ? C45 C46 1.377(15) . ? N61 C62 1.315(17) . ? N61 C66 1.384(18) . ? C66 C76 1.38(2) . ? C66 C65 1.41(2) . ? C62 C63 1.38(2) . ? C63 C64 1.30(4) . ? C64 C65 1.35(4) . ? C65 C68 1.43(3) . ? C68 C70 1.39(5) . ? C70 C71 1.44(4) . ? C71 C72 1.40(3) . ? C71 C76 1.50(2) . ? C72 C73 1.27(3) . ? C73 C74 1.45(2) . ? C74 N75 1.323(18) . ? N75 C76 1.36(2) . ? 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 N11 Ru1 N21 96.4(4) . . ? N11 Ru1 N61 87.4(4) . . ? N21 Ru1 N61 174.7(4) . . ? N11 Ru1 N75 94.2(3) . . ? N21 Ru1 N75 96.8(5) . . ? N61 Ru1 N75 79.3(5) . . ? N11 Ru1 N33 173.2(4) . . ? N21 Ru1 N33 81.2(5) . . ? N61 Ru1 N33 95.4(5) . . ? N75 Ru1 N33 92.4(4) . . ? N11 Ru1 N41 78.6(3) . . ? N21 Ru1 N41 86.9(3) . . ? N61 Ru1 N41 97.5(4) . . ? N75 Ru1 N41 172.2(4) . . ? N33 Ru1 N41 94.9(4) . . ? F15 P1 F14 169.2(14) . . ? F15 P1 F13 89.4(15) . . ? F14 P1 F13 86.8(13) . . ? F15 P1 F12 95.3(15) . . ? F14 P1 F12 88.6(10) . . ? F13 P1 F12 175.3(15) . . ? F15 P1 F11 92.3(10) . . ? F14 P1 F11 97.6(10) . . ? F13 P1 F11 88.0(10) . . ? F12 P1 F11 91.6(8) . . ? F15 P1 F16 92.6(12) . . ? F14 P1 F16 77.4(9) . . ? F13 P1 F16 91.0(10) . . ? F12 P1 F16 89.0(8) . . ? F11 P1 F16 174.9(11) . . ? F24 P2 F25 93.3(13) . . ? F24 P2 F23 91.1(9) . . ? F25 P2 F23 102.2(13) . . ? F24 P2 F22 90.4(14) . . ? F25 P2 F22 166.4(13) . . ? F23 P2 F22 90.7(12) . . ? F24 P2 F21 171.3(15) . . ? F25 P2 F21 95.1(14) . . ? F23 P2 F21 89.3(10) . . ? F22 P2 F21 81.0(12) . . ? F24 P2 F26 86.7(8) . . ? F25 P2 F26 84.5(11) . . ? F23 P2 F26 173.0(12) . . ? F22 P2 F26 82.7(8) . . ? F21 P2 F26 91.9(9) . . ? C16 N11 N12 117.0(8) . . ? C16 N11 Ru1 118.2(6) . . ? N12 N11 Ru1 124.6(6) . . ? C13 N12 N11 118.6(7) . . ? N12 C13 C14 121.6(8) . . ? N12 C13 C131 112.2(8) . . ? C14 C13 C131 126.1(9) . . ? N15 C14 C13 119.5(10) . . ? N15 C14 C141 113.7(9) . . ? C13 C14 C141 126.7(9) . . ? C14 N15 C16 117.4(8) . . ? N15 C16 N11 124.5(8) . . ? N15 C16 C42 122.6(9) . . ? N11 C16 C42 112.8(9) . . ? C132 C131 C136 120.8(10) . . ? C132 C131 C13 120.6(10) . . ? C136 C131 C13 118.6(10) . . ? C131 C132 C133 122.6(13) . . ? C134 C133 C132 117.4(15) . . ? C133 C134 C135 123.0(14) . . ? C134 C135 C136 119.1(13) . . ? C131 C136 C135 117.0(13) . . ? C146 C141 C142 119.8(11) . . ? C146 C141 C14 119.6(10) . . ? C142 C141 C14 120.6(11) . . ? C143 C142 C141 119.8(14) . . ? C144 C143 C142 120.9(15) . . ? C143 C144 C145 121.5(13) . . ? C144 C145 C146 120.8(14) . . ? C141 C146 C145 117.0(13) . . ? C22 N21 C26 117.6(13) . . ? C22 N21 Ru1 128.6(9) . . ? C26 N21 Ru1 113.8(10) . . ? N21 C22 C23 122.8(13) . . ? C24 C23 C22 115.6(16) . . ? C23 C24 C25 123.8(17) . . ? C26 C25 C24 116.1(17) . . ? C26 C25 C27 122(2) . . ? C24 C25 C27 122(2) . . ? C25 C26 N21 123.9(16) . . ? C25 C26 C34 120.8(17) . . ? N21 C26 C34 115.2(14) . . ? C28 C27 C25 119(2) . . ? C27 C28 C29 122(2) . . ? C28 C29 C30 131(2) . . ? C28 C29 C34 120(2) . . ? C30 C29 C34 108.7(19) . . ? C31 C30 C29 125.5(17) . . ? C30 C31 C32 117.9(19) . . ? N33 C32 C31 124.8(19) . . ? C32 N33 C34 118.7(14) . . ? C32 N33 Ru1 132.1(12) . . ? C34 N33 Ru1 109.2(9) . . ? C26 C34 N33 120.1(13) . . ? C26 C34 C29 115.8(19) . . ? N33 C34 C29 124.1(18) . . ? C42 N41 C46 118.6(8) . . ? C42 N41 Ru1 113.6(6) . . ? C46 N41 Ru1 127.6(8) . . ? N41 C42 C43 123.7(9) . . ? N41 C42 C16 115.7(8) . . ? C43 C42 C16 120.5(9) . . ? C42 C43 C44 117.7(11) . . ? C45 C44 C43 117.5(11) . . ? C44 C45 C46 122.2(10) . . ? N41 C46 C45 120.3(11) . . ? C62 N61 C66 111.2(14) . . ? C62 N61 Ru1 132.8(11) . . ? C66 N61 Ru1 116.0(11) . . ? C76 C66 N61 112.1(15) . . ? C76 C66 C65 124.3(19) . . ? N61 C66 C65 123.5(18) . . ? N61 C62 C63 128(2) . . ? C64 C63 C62 119(4) . . ? C63 C64 C65 120(3) . . ? C64 C65 C66 119(2) . . ? C64 C65 C68 126(3) . . ? C66 C65 C68 116(3) . . ? C70 C68 C65 122(3) . . ? C68 C70 C71 125(3) . . ? C72 C71 C70 133(3) . . ? C72 C71 C76 114(2) . . ? C70 C71 C76 112(2) . . ? C73 C72 C71 126(2) . . ? C72 C73 C74 120(2) . . ? N75 C74 C73 117.9(18) . . ? C74 N75 C76 124.8(14) . . ? C74 N75 Ru1 123.6(11) . . ? C76 N75 Ru1 110.6(11) . . ? N75 C76 C66 121.5(15) . . ? N75 C76 C71 117(2) . . ? C66 C76 C71 121(2) . . ? _refine_diff_density_max 0.838 _refine_diff_density_min -0.826 _refine_diff_density_rms 0.112 #===END