Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_ru1025m _database_code_CSD 181953 _journal_coden_Cambridge 182 loop_ _publ_author_name _publ_author_address 'Hanan, Garry S.' ; Department of Chemistry University of Waterloo, Waterloo, Ontario, Canada N2L 3G1 ; 'Polson, Matthew' ; Department of Chemistry University of Waterloo, Waterloo, Ontario, Canada N2L 3G1 ; 'Taylor, Nicholas J.' ; Department of Chemistry University of Waterloo, Waterloo, Ontario, Canada N2L 3G1 ; _publ_contact_author_name 'Dr Garry Hanan' _publ_contact_author_address ; Department of Chemistry University of Waterloo 200 University Ave Waterloo Ontario N2L-3G1 CANADA ; _publ_contact_author_phone '+ 519 885-1211 ext 6229' _publ_contact_author_fax '+ 519 746-0435 ' _publ_contact_author_email 'ghanan@uwaterloo.ca' _publ_requested_journal 'Chem. Commun.' _publ_requested_coeditor_name ? _publ_contact_letter ? ; Ru(II) complexes of a new family of tridentate triazine-basedligands exhibitlong-lived luminescence at room temperature. Their facile synthesis and functionalisation makes them ideal candidates for incorporation into larger supramolecular assemblies. ; _publ_section_title ; Facile syntheses of tridentate ligands for room temperature luminescence in ruthenium complexes ; _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H27 F12 N9 P2 Ru' _chemical_formula_weight 976.68 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 Monoclinic _symmetry_space_group_name_H-M P2(1)/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 9.2165(4) _cell_length_b 32.6459(14) _cell_length_c 12.5834(5) _cell_angle_alpha 90.00 _cell_angle_beta 92.037(1) _cell_angle_gamma 90.00 _cell_volume 3783.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(1) _cell_measurement_reflns_used 9188 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 30.02 _exptl_crystal_description Needle _exptl_crystal_colour Red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.715 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1952 _exptl_absorpt_coefficient_mu 0.601 _exptl_absorpt_correction_type Integration _exptl_absorpt_correction_T_min 0.9093 _exptl_absorpt_correction_T_max 0.9656 _exptl_absorpt_process_details 'Face-indexed analytical' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(1) _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 'Bruker APEX' _diffrn_measurement_method Omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47295 _diffrn_reflns_av_R_equivalents 0.0609 _diffrn_reflns_av_sigmaI/netI 0.0584 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -45 _diffrn_reflns_limit_k_max 45 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 30.04 _reflns_number_total 11037 _reflns_number_gt 8192 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART' _computing_cell_refinement 'SAINT' _computing_data_reduction 'SAINT' _computing_structure_solution 'SHELXTL' _computing_structure_refinement 'SHELXTL' _computing_molecular_graphics 'SHELXTL' _computing_publication_material '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 difmap _refine_ls_hydrogen_treatment 'refined, isotropic U' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11037 _refine_ls_number_parameters 641 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0573 _refine_ls_R_factor_gt 0.0376 _refine_ls_wR_factor_ref 0.0706 _refine_ls_wR_factor_gt 0.0667 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.011 _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 0.299043(17) 0.133071(5) 0.247069(14) 0.01950(5) Uani 1 1 d . . . N1 N 0.10714(18) 0.11407(5) 0.16883(14) 0.0239(4) Uani 1 1 d . . . N2 N 0.31304(17) 0.07313(5) 0.25550(14) 0.0204(4) Uani 1 1 d . . . N3 N 0.20796(18) 0.00815(5) 0.22669(14) 0.0236(4) Uani 1 1 d . . . N4 N 0.43659(18) 0.01530(5) 0.32254(14) 0.0232(4) Uani 1 1 d . . . N5 N 0.49957(17) 0.12517(5) 0.32558(14) 0.0218(4) Uani 1 1 d . . . N6 N 0.39694(17) 0.14691(5) 0.10532(14) 0.0223(4) Uani 1 1 d . . . N7 N 0.28720(17) 0.19370(5) 0.24576(14) 0.0223(4) Uani 1 1 d . . . N8 N 0.19854(17) 0.14398(5) 0.38872(14) 0.0226(4) Uani 1 1 d . . . C1 C 0.0035(2) 0.13756(7) 0.1223(2) 0.0326(5) Uani 1 1 d . . . C2 C -0.1171(3) 0.12097(8) 0.0684(2) 0.0422(7) Uani 1 1 d . . . C3 C -0.1343(3) 0.07943(8) 0.0628(2) 0.0446(7) Uani 1 1 d . . . C4 C -0.0294(2) 0.05445(8) 0.1107(2) 0.0347(6) Uani 1 1 d . . . C5 C 0.0888(2) 0.07228(6) 0.16285(18) 0.0240(5) Uani 1 1 d . . . C6 C 0.2061(2) 0.04862(6) 0.21672(17) 0.0216(4) Uani 1 1 d . . . C7 C 0.3254(2) -0.00722(6) 0.28028(17) 0.0236(5) Uani 1 1 d . . . C8 C 0.4261(2) 0.05518(6) 0.30729(16) 0.0206(4) Uani 1 1 d . . . C9 C 0.5362(2) 0.08503(6) 0.34454(17) 0.0214(4) Uani 1 1 d . . . C10 C 0.5967(2) 0.15387(7) 0.35637(18) 0.0268(5) Uani 1 1 d . . . C11 C 0.7278(2) 0.14420(7) 0.4060(2) 0.0350(6) Uani 1 1 d . . . C12 C 0.7630(3) 0.10391(8) 0.4239(2) 0.0373(6) Uani 1 1 d . . . C13 C 0.6664(2) 0.07374(7) 0.3930(2) 0.0304(5) Uani 1 1 d . . . C14 C 0.3351(2) -0.05196(6) 0.29468(18) 0.0262(5) Uani 1 1 d . . . C15 C 0.4528(3) -0.06904(7) 0.3505(2) 0.0333(5) Uani 1 1 d . . . C16 C 0.4629(3) -0.11122(7) 0.3625(2) 0.0404(6) Uani 1 1 d . . . C17 C 0.3549(3) -0.13640(8) 0.3214(2) 0.0393(6) Uani 1 1 d . . . C18 C 0.2372(3) -0.11955(7) 0.2660(2) 0.0346(6) Uani 1 1 d . . . C19 C 0.2272(2) -0.07763(7) 0.2522(2) 0.0298(5) Uani 1 1 d . . . C20 C 0.4493(2) 0.12072(7) 0.03449(19) 0.0270(5) Uani 1 1 d . . . C21 C 0.5192(2) 0.13343(8) -0.05484(19) 0.0305(5) Uani 1 1 d . . . C22 C 0.5383(3) 0.17455(8) -0.0718(2) 0.0332(6) Uani 1 1 d . . . C23 C 0.4844(2) 0.20211(7) -0.00055(19) 0.0295(5) Uani 1 1 d . . . C24 C 0.4126(2) 0.18799(6) 0.08679(17) 0.0239(5) Uani 1 1 d . . . C25 C 0.3489(2) 0.21482(6) 0.16661(18) 0.0242(5) Uani 1 1 d . . . C26 C 0.2235(2) 0.21310(6) 0.32715(18) 0.0251(5) Uani 1 1 d . . . C27 C 0.2184(2) 0.25556(7) 0.3295(2) 0.0311(5) Uani 1 1 d . . . C28 C 0.2816(3) 0.27741(7) 0.2502(2) 0.0344(6) Uani 1 1 d . . . C29 C 0.3480(2) 0.25738(7) 0.1684(2) 0.0310(5) Uani 1 1 d . . . C30 C 0.1713(2) 0.18457(6) 0.40754(17) 0.0245(5) Uani 1 1 d . . . C31 C 0.1591(2) 0.11629(7) 0.46167(18) 0.0261(5) Uani 1 1 d . . . C32 C 0.0926(2) 0.12756(8) 0.5539(2) 0.0312(5) Uani 1 1 d . . . C33 C 0.0625(2) 0.16835(8) 0.5717(2) 0.0348(6) Uani 1 1 d . . . C34 C 0.1017(2) 0.19677(8) 0.49764(19) 0.0307(5) Uani 1 1 d . . . P1 P 0.5000 0.0000 0.0000 0.0320(2) Uani 1 2 d S . . F1 F 0.55736(16) 0.02548(4) 0.10146(11) 0.0450(4) Uani 1 1 d . . . F2 F 0.54099(16) 0.03722(4) -0.07518(11) 0.0431(4) Uani 1 1 d . . . F3 F 0.34169(15) 0.01900(4) 0.01242(12) 0.0477(4) Uani 1 1 d . . . P2 P 0.0000 0.0000 0.5000 0.02856(19) Uani 1 2 d S . . F4 F -0.02686(14) 0.02741(4) 0.39572(11) 0.0400(3) Uani 1 1 d . . . F5 F 0.16680(14) 0.01396(4) 0.50562(13) 0.0449(4) Uani 1 1 d . . . F6 F -0.04131(15) 0.03821(4) 0.57231(11) 0.0429(4) Uani 1 1 d . . . P3 P 0.80602(6) 0.243591(18) 0.21131(5) 0.03063(14) Uani 1 1 d . . . F7 F 0.74516(14) 0.20107(4) 0.16624(12) 0.0430(4) Uani 1 1 d . . . F8 F 0.66284(14) 0.24914(4) 0.27846(13) 0.0472(4) Uani 1 1 d . . . F9 F 0.95028(15) 0.23809(4) 0.14500(13) 0.0478(4) Uani 1 1 d . . . F10 F 0.88306(14) 0.22003(4) 0.30866(12) 0.0435(4) Uani 1 1 d . . . F11 F 0.86671(15) 0.28615(4) 0.25698(12) 0.0427(4) Uani 1 1 d . . . F12 F 0.72933(18) 0.26712(4) 0.11326(13) 0.0566(4) Uani 1 1 d . . . N35 N 0.1549(4) 0.37363(12) 0.3432(3) 0.0982(12) Uani 1 1 d . . . C36 C 0.1738(4) 0.40683(16) 0.3218(3) 0.0763(13) Uani 1 1 d . . . C37 C 0.1978(3) 0.44909(13) 0.2897(3) 0.0890(13) Uani 1 1 d . . . H37X H 0.2757 0.4501 0.2387 0.133 Uiso 1 1 calc R . . H37Y H 0.2255 0.4655 0.3524 0.133 Uiso 1 1 calc R . . H37Z H 0.1083 0.4601 0.2565 0.133 Uiso 1 1 calc R . . H1 H 0.017(2) 0.1660(7) 0.1251(17) 0.029(6) Uiso 1 1 d . . . H2 H -0.182(3) 0.1398(7) 0.037(2) 0.045(7) Uiso 1 1 d . . . H3 H -0.212(3) 0.0671(8) 0.027(2) 0.058(8) Uiso 1 1 d . . . H4 H -0.032(2) 0.0261(7) 0.1124(19) 0.042(7) Uiso 1 1 d . . . H10 H 0.570(2) 0.1808(7) 0.3380(17) 0.030(6) Uiso 1 1 d . . . H11 H 0.784(2) 0.1656(7) 0.4284(19) 0.039(7) Uiso 1 1 d . . . H12 H 0.842(3) 0.0971(7) 0.4570(19) 0.039(7) Uiso 1 1 d . . . H13 H 0.685(2) 0.0473(7) 0.4024(18) 0.032(7) Uiso 1 1 d . . . H15 H 0.520(2) -0.0521(7) 0.3818(19) 0.038(7) Uiso 1 1 d . . . H16 H 0.543(3) -0.1211(7) 0.403(2) 0.045(8) Uiso 1 1 d . . . H17 H 0.357(3) -0.1642(8) 0.331(2) 0.048(8) Uiso 1 1 d . . . H18 H 0.167(2) -0.1357(6) 0.2367(17) 0.026(6) Uiso 1 1 d . . . H19 H 0.150(2) -0.0666(7) 0.2116(18) 0.031(6) Uiso 1 1 d . . . H20 H 0.437(2) 0.0940(6) 0.0482(17) 0.023(6) Uiso 1 1 d . . . H21 H 0.550(2) 0.1158(6) -0.0995(18) 0.026(6) Uiso 1 1 d . . . H22 H 0.584(2) 0.1823(7) -0.129(2) 0.038(7) Uiso 1 1 d . . . H23 H 0.492(2) 0.2292(6) -0.0120(16) 0.022(6) Uiso 1 1 d . . . H27 H 0.173(2) 0.2681(7) 0.3849(19) 0.032(7) Uiso 1 1 d . . . H28 H 0.280(2) 0.3045(7) 0.2519(18) 0.035(7) Uiso 1 1 d . . . H29 H 0.391(2) 0.2726(7) 0.1130(19) 0.036(7) Uiso 1 1 d . . . H31 H 0.181(2) 0.0887(7) 0.4500(17) 0.029(6) Uiso 1 1 d . . . H32 H 0.072(2) 0.1077(7) 0.6021(18) 0.032(7) Uiso 1 1 d . . . H33 H 0.022(2) 0.1761(7) 0.6319(19) 0.037(7) Uiso 1 1 d . . . H34 H 0.083(2) 0.2225(7) 0.5071(17) 0.028(6) Uiso 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 0.01573(7) 0.01620(8) 0.02643(9) -0.00005(7) -0.00104(6) 0.00064(7) N1 0.0200(8) 0.0196(9) 0.0319(11) -0.0025(8) -0.0009(8) 0.0018(7) N2 0.0165(8) 0.0194(8) 0.0253(9) 0.0010(7) 0.0020(7) 0.0000(7) N3 0.0230(9) 0.0198(9) 0.0285(10) -0.0016(7) 0.0063(8) -0.0018(7) N4 0.0227(9) 0.0178(9) 0.0294(10) 0.0031(7) 0.0051(8) 0.0011(7) N5 0.0192(8) 0.0205(9) 0.0258(10) 0.0030(7) 0.0003(7) 0.0003(7) N6 0.0176(8) 0.0206(9) 0.0285(10) 0.0025(7) -0.0022(7) 0.0016(7) N7 0.0168(8) 0.0190(8) 0.0306(10) 0.0000(8) -0.0054(7) 0.0017(7) N8 0.0148(8) 0.0230(9) 0.0297(10) -0.0039(7) -0.0030(7) -0.0005(7) C1 0.0263(11) 0.0255(12) 0.0455(15) -0.0009(11) -0.0058(10) 0.0029(10) C2 0.0290(13) 0.0337(14) 0.0624(19) -0.0019(13) -0.0188(13) 0.0048(11) C3 0.0279(13) 0.0390(15) 0.065(2) -0.0027(14) -0.0189(13) -0.0045(11) C4 0.0303(12) 0.0256(12) 0.0476(16) -0.0025(11) -0.0070(11) -0.0047(10) C5 0.0193(10) 0.0225(11) 0.0302(12) -0.0024(9) 0.0004(9) -0.0006(8) C6 0.0203(10) 0.0211(10) 0.0237(11) -0.0027(8) 0.0048(9) -0.0006(8) C7 0.0242(11) 0.0206(10) 0.0267(12) 0.0000(9) 0.0103(9) -0.0003(8) C8 0.0179(10) 0.0208(10) 0.0234(11) 0.0014(8) 0.0048(8) 0.0021(8) C9 0.0188(10) 0.0195(10) 0.0260(11) 0.0037(8) 0.0026(8) -0.0006(8) C10 0.0240(11) 0.0227(11) 0.0336(13) 0.0047(10) -0.0019(9) -0.0038(9) C11 0.0245(12) 0.0299(13) 0.0498(16) 0.0066(11) -0.0096(11) -0.0093(10) C12 0.0215(12) 0.0340(14) 0.0555(17) 0.0104(12) -0.0105(12) -0.0021(10) C13 0.0224(11) 0.0249(12) 0.0434(15) 0.0065(11) -0.0039(10) 0.0012(9) C14 0.0301(11) 0.0185(10) 0.0308(13) 0.0002(9) 0.0110(10) -0.0002(9) C15 0.0395(14) 0.0243(12) 0.0360(14) 0.0026(10) 0.0007(11) -0.0017(10) C16 0.0529(17) 0.0247(13) 0.0435(16) 0.0081(11) -0.0013(13) 0.0039(12) C17 0.0584(17) 0.0184(12) 0.0421(15) 0.0049(11) 0.0144(13) -0.0005(12) C18 0.0405(14) 0.0219(11) 0.0423(16) -0.0024(10) 0.0140(12) -0.0075(10) C19 0.0295(13) 0.0233(11) 0.0373(14) -0.0017(10) 0.0097(11) -0.0011(9) C20 0.0246(11) 0.0217(11) 0.0346(13) 0.0035(10) -0.0007(10) 0.0015(9) C21 0.0299(12) 0.0332(13) 0.0284(13) 0.0005(11) 0.0023(10) 0.0020(11) C22 0.0302(13) 0.0400(15) 0.0293(14) 0.0085(11) 0.0003(11) -0.0040(11) C23 0.0299(12) 0.0239(12) 0.0341(13) 0.0089(10) -0.0061(10) -0.0041(10) C24 0.0183(10) 0.0218(11) 0.0310(12) 0.0034(9) -0.0073(9) -0.0009(8) C25 0.0196(10) 0.0216(11) 0.0308(12) 0.0030(9) -0.0069(9) -0.0004(8) C26 0.0183(10) 0.0229(11) 0.0336(13) -0.0045(9) -0.0073(9) 0.0022(8) C27 0.0269(12) 0.0249(12) 0.0409(15) -0.0086(11) -0.0098(11) 0.0039(9) C28 0.0338(13) 0.0184(11) 0.0500(16) -0.0038(11) -0.0138(12) 0.0034(10) C29 0.0281(12) 0.0217(11) 0.0424(15) 0.0059(11) -0.0089(11) -0.0011(9) C30 0.0180(10) 0.0248(11) 0.0303(12) -0.0062(9) -0.0055(9) 0.0023(8) C31 0.0223(11) 0.0271(12) 0.0288(13) -0.0016(10) -0.0003(9) -0.0011(9) C32 0.0268(11) 0.0366(14) 0.0302(13) -0.0010(11) 0.0004(10) -0.0054(10) C33 0.0272(12) 0.0466(16) 0.0306(14) -0.0120(12) 0.0011(11) -0.0023(11) C34 0.0252(11) 0.0313(13) 0.0353(14) -0.0107(11) -0.0020(10) 0.0031(10) P1 0.0448(5) 0.0257(4) 0.0262(5) 0.0004(4) 0.0107(4) 0.0005(4) F1 0.0665(10) 0.0377(8) 0.0309(8) -0.0058(6) 0.0058(7) -0.0075(7) F2 0.0653(10) 0.0297(7) 0.0354(8) 0.0058(6) 0.0163(7) -0.0017(7) F3 0.0475(9) 0.0507(9) 0.0458(9) 0.0050(7) 0.0147(7) 0.0108(7) P2 0.0279(4) 0.0229(4) 0.0354(5) 0.0036(4) 0.0087(4) 0.0066(3) F4 0.0431(8) 0.0370(8) 0.0403(9) 0.0126(6) 0.0097(7) 0.0134(6) F5 0.0275(7) 0.0414(9) 0.0661(11) 0.0095(7) 0.0049(7) 0.0016(6) F6 0.0536(9) 0.0294(7) 0.0465(9) -0.0026(6) 0.0127(7) 0.0128(7) P3 0.0273(3) 0.0219(3) 0.0424(4) 0.0033(3) -0.0027(3) 0.0015(2) F7 0.0382(8) 0.0267(7) 0.0638(10) -0.0080(7) -0.0037(7) -0.0015(6) F8 0.0302(7) 0.0394(8) 0.0725(12) -0.0107(8) 0.0095(7) 0.0027(6) F9 0.0468(9) 0.0337(8) 0.0642(11) 0.0075(7) 0.0221(8) -0.0012(7) F10 0.0352(7) 0.0399(8) 0.0547(10) 0.0194(7) -0.0085(7) -0.0035(6) F11 0.0469(8) 0.0264(7) 0.0546(10) -0.0016(7) -0.0004(7) -0.0083(6) F12 0.0767(11) 0.0381(9) 0.0531(10) 0.0061(7) -0.0233(9) 0.0153(8) N35 0.078(2) 0.119(3) 0.095(3) -0.023(3) -0.021(2) 0.026(2) C36 0.0441(19) 0.112(3) 0.071(3) -0.046(3) -0.0223(18) 0.025(2) C37 0.050(2) 0.113(3) 0.103(3) -0.057(3) -0.013(2) 0.007(2) _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 1.9638(16) . ? Ru1 N7 1.9824(16) . ? Ru1 N8 2.0687(18) . ? Ru1 N6 2.0770(17) . ? Ru1 N5 2.0804(16) . ? Ru1 N1 2.0878(17) . ? N1 C1 1.343(3) . ? N1 C5 1.376(2) . ? N2 C8 1.344(2) . ? N2 C6 1.347(2) . ? N3 C6 1.327(2) . ? N3 C7 1.352(3) . ? N4 C8 1.319(2) . ? N4 C7 1.354(3) . ? N5 C10 1.343(3) . ? N5 C9 1.372(2) . ? N6 C20 1.337(3) . ? N6 C24 1.370(2) . ? N7 C25 1.353(3) . ? N7 C26 1.356(3) . ? N8 C31 1.348(3) . ? N8 C30 1.371(2) . ? C1 C2 1.391(3) . ? C2 C3 1.367(3) . ? C3 C4 1.386(3) . ? C4 C5 1.381(3) . ? C5 C6 1.474(3) . ? C7 C14 1.474(3) . ? C8 C9 1.472(3) . ? C9 C13 1.376(3) . ? C10 C11 1.377(3) . ? C11 C12 1.371(3) . ? C12 C13 1.375(3) . ? C14 C15 1.388(3) . ? C14 C19 1.392(3) . ? C15 C16 1.388(3) . ? C16 C17 1.378(4) . ? C17 C18 1.383(4) . ? C18 C19 1.382(3) . ? C20 C21 1.379(3) . ? C21 C22 1.371(3) . ? C22 C23 1.375(3) . ? C23 C24 1.382(3) . ? C24 C25 1.470(3) . ? C25 C29 1.390(3) . ? C26 C27 1.387(3) . ? C26 C30 1.469(3) . ? C27 C28 1.374(3) . ? C28 C29 1.380(3) . ? C30 C34 1.381(3) . ? C31 C32 1.381(3) . ? C32 C33 1.380(3) . ? C33 C34 1.373(3) . ? P1 F2 1.5935(13) 3_655 ? P1 F2 1.5935(13) . ? P1 F1 1.5980(14) 3_655 ? P1 F1 1.5980(14) . ? P1 F3 1.5982(14) 3_655 ? P1 F3 1.5982(14) . ? P2 F6 1.5980(13) 3_556 ? P2 F6 1.5980(13) . ? P2 F4 1.6003(13) . ? P2 F4 1.6003(13) 3_556 ? P2 F5 1.6026(13) 3_556 ? P2 F5 1.6026(13) . ? P3 F10 1.5919(14) . ? P3 F7 1.5940(14) . ? P3 F12 1.5969(15) . ? P3 F11 1.5972(14) . ? P3 F8 1.6023(15) . ? P3 F9 1.6047(15) . ? N35 C36 1.132(5) . ? C36 C37 1.456(5) . ? 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 N7 177.33(7) . . ? N2 Ru1 N8 98.95(7) . . ? N7 Ru1 N8 78.99(7) . . ? N2 Ru1 N6 103.50(7) . . ? N7 Ru1 N6 78.53(7) . . ? N8 Ru1 N6 157.51(6) . . ? N2 Ru1 N5 78.18(6) . . ? N7 Ru1 N5 100.11(6) . . ? N8 Ru1 N5 91.70(6) . . ? N6 Ru1 N5 91.67(6) . . ? N2 Ru1 N1 77.42(7) . . ? N7 Ru1 N1 104.32(6) . . ? N8 Ru1 N1 93.42(7) . . ? N6 Ru1 N1 92.65(7) . . ? N5 Ru1 N1 155.57(6) . . ? C1 N1 C5 117.28(18) . . ? C1 N1 Ru1 127.83(15) . . ? C5 N1 Ru1 114.87(13) . . ? C8 N2 C6 117.48(17) . . ? C8 N2 Ru1 120.60(13) . . ? C6 N2 Ru1 121.75(13) . . ? C6 N3 C7 115.10(17) . . ? C8 N4 C7 115.36(18) . . ? C10 N5 C9 117.29(17) . . ? C10 N5 Ru1 128.46(14) . . ? C9 N5 Ru1 114.22(13) . . ? C20 N6 C24 118.02(19) . . ? C20 N6 Ru1 127.68(15) . . ? C24 N6 Ru1 114.25(14) . . ? C25 N7 C26 121.53(17) . . ? C25 N7 Ru1 119.36(14) . . ? C26 N7 Ru1 119.03(14) . . ? C31 N8 C30 118.38(19) . . ? C31 N8 Ru1 127.68(15) . . ? C30 N8 Ru1 113.94(14) . . ? N1 C1 C2 122.3(2) . . ? C3 C2 C1 120.0(2) . . ? C2 C3 C4 118.9(2) . . ? C5 C4 C3 119.0(2) . . ? N1 C5 C4 122.5(2) . . ? N1 C5 C6 114.06(17) . . ? C4 C5 C6 123.5(2) . . ? N3 C6 N2 123.36(18) . . ? N3 C6 C5 124.89(18) . . ? N2 C6 C5 111.75(17) . . ? N3 C7 N4 125.14(18) . . ? N3 C7 C14 118.23(19) . . ? N4 C7 C14 116.63(19) . . ? N4 C8 N2 123.54(18) . . ? N4 C8 C9 124.13(18) . . ? N2 C8 C9 112.33(17) . . ? N5 C9 C13 122.57(19) . . ? N5 C9 C8 114.46(17) . . ? C13 C9 C8 122.96(18) . . ? N5 C10 C11 122.4(2) . . ? C12 C11 C10 119.6(2) . . ? C11 C12 C13 119.6(2) . . ? C12 C13 C9 118.6(2) . . ? C15 C14 C19 119.1(2) . . ? C15 C14 C7 120.2(2) . . ? C19 C14 C7 120.7(2) . . ? C16 C15 C14 120.1(2) . . ? C17 C16 C15 120.4(3) . . ? C16 C17 C18 119.7(2) . . ? C19 C18 C17 120.3(2) . . ? C18 C19 C14 120.3(2) . . ? N6 C20 C21 122.7(2) . . ? C22 C21 C20 119.2(2) . . ? C21 C22 C23 119.2(2) . . ? C22 C23 C24 119.6(2) . . ? N6 C24 C23 121.2(2) . . ? N6 C24 C25 114.82(19) . . ? C23 C24 C25 124.0(2) . . ? N7 C25 C29 119.6(2) . . ? N7 C25 C24 112.82(18) . . ? C29 C25 C24 127.6(2) . . ? N7 C26 C27 119.9(2) . . ? N7 C26 C30 112.68(18) . . ? C27 C26 C30 127.3(2) . . ? C28 C27 C26 119.2(2) . . ? C27 C28 C29 120.4(2) . . ? C28 C29 C25 119.3(2) . . ? N8 C30 C34 120.9(2) . . ? N8 C30 C26 115.30(19) . . ? C34 C30 C26 123.8(2) . . ? N8 C31 C32 122.1(2) . . ? C33 C32 C31 119.4(2) . . ? C34 C33 C32 118.9(2) . . ? C33 C34 C30 120.2(2) . . ? F2 P1 F2 180.00(10) 3_655 . ? F2 P1 F1 89.93(7) 3_655 3_655 ? F2 P1 F1 90.07(7) . 3_655 ? F2 P1 F1 90.07(7) 3_655 . ? F2 P1 F1 89.93(7) . . ? F1 P1 F1 180.00(10) 3_655 . ? F2 P1 F3 89.92(7) 3_655 3_655 ? F2 P1 F3 90.08(7) . 3_655 ? F1 P1 F3 89.83(8) 3_655 3_655 ? F1 P1 F3 90.17(8) . 3_655 ? F2 P1 F3 90.08(7) 3_655 . ? F2 P1 F3 89.92(7) . . ? F1 P1 F3 90.17(8) 3_655 . ? F1 P1 F3 89.83(8) . . ? F3 P1 F3 180.00(10) 3_655 . ? F6 P2 F6 180.00(10) 3_556 . ? F6 P2 F4 90.15(7) 3_556 . ? F6 P2 F4 89.85(7) . . ? F6 P2 F4 89.85(7) 3_556 3_556 ? F6 P2 F4 90.15(7) . 3_556 ? F4 P2 F4 180.00(8) . 3_556 ? F6 P2 F5 90.03(7) 3_556 3_556 ? F6 P2 F5 89.97(7) . 3_556 ? F4 P2 F5 90.16(7) . 3_556 ? F4 P2 F5 89.84(7) 3_556 3_556 ? F6 P2 F5 89.97(7) 3_556 . ? F6 P2 F5 90.03(7) . . ? F4 P2 F5 89.84(7) . . ? F4 P2 F5 90.16(7) 3_556 . ? F5 P2 F5 180.00(9) 3_556 . ? F10 P3 F7 89.70(8) . . ? F10 P3 F12 179.70(10) . . ? F7 P3 F12 90.20(8) . . ? F10 P3 F11 90.14(8) . . ? F7 P3 F11 179.75(9) . . ? F12 P3 F11 89.96(8) . . ? F10 P3 F8 90.12(8) . . ? F7 P3 F8 90.00(8) . . ? F12 P3 F8 90.16(9) . . ? F11 P3 F8 89.80(8) . . ? F10 P3 F9 89.48(8) . . ? F7 P3 F9 90.29(8) . . ? F12 P3 F9 90.24(9) . . ? F11 P3 F9 89.90(8) . . ? F8 P3 F9 179.50(10) . . ? N35 C36 C37 177.7(5) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 30.04 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.807 _refine_diff_density_min -0.736 _refine_diff_density_rms 0.075 #===END