data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Sylvia M. Draper' _publ_contact_author_address ; School of Chemistry Trinity College Dublin Trinity College Dublin School of Chemistry Dublin D2 REPUBLIC OF IRELAND ; _publ_contact_author_email SMDRAPER@TCD.IE _publ_section_title ; Intermolecular Interactions of Extended Aromatic Ligands: The Synchrotron Molecular Structures of [Ru(bpy)2(N-HSB)].2PF6 and [Ru(bpy)2(N-1/2HSB)].2PF6 ; loop_ _publ_author_name 'Sylvia M. Draper' 'Christopher M. Fitchett' 'Daniel J. Gregg' data_Ru-NHSB(1) _database_code_depnum_ccdc_archive 'CCDC 291925' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C74 H62 N8 Ru, F6 P, 0.5(F6 P), 0.5(F6 P)' _chemical_formula_sum 'C74 H62 F12 N8 P2 Ru' _chemical_formula_weight 1454.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_int_tables_number 2 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.6396(12) _cell_length_b 16.9812(17) _cell_length_c 18.4297(18) _cell_angle_alpha 87.348(4) _cell_angle_beta 73.266(4) _cell_angle_gamma 84.678(4) _cell_volume 3472.7(6) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description lath _exptl_crystal_colour red _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.391 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1488 _exptl_absorpt_coefficient_mu 0.353 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5987 _exptl_absorpt_correction_T_max 0.9965 _exptl_absorpt_process_details 'blessing, Acta Cryst. 199(A51) 33-38' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.68870 _diffrn_source synchrotron _diffrn_source_type 'SRS Station 9.8' _diffrn_radiation_monochromator nickel111 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19499 _diffrn_reflns_av_R_equivalents 0.0846 _diffrn_reflns_av_sigmaI/netI 0.1126 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 21.08 _reflns_number_total 8218 _reflns_number_gt 4914 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1789P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8218 _refine_ls_number_parameters 937 _refine_ls_number_restraints 213 _refine_ls_R_factor_all 0.1426 _refine_ls_R_factor_gt 0.0881 _refine_ls_wR_factor_ref 0.2759 _refine_ls_wR_factor_gt 0.2398 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.070 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.67209(8) 0.23285(5) 0.52987(5) 0.0560(4) Uani 1 1 d . . . N1 N 0.6970(7) 0.0133(5) 0.6628(5) 0.053(2) Uani 1 1 d . . . C2 C 0.7180(9) 0.0672(6) 0.6062(6) 0.055(3) Uani 1 1 d . . . H2A H 0.7846 0.0557 0.5631 0.066 Uiso 1 1 calc R . . N3 N 0.6501(7) 0.1380(4) 0.6059(4) 0.050(2) Uani 1 1 d . . . C4 C 0.5549(9) 0.1501(5) 0.6673(5) 0.045(2) Uani 1 1 d . . . C5 C 0.4790(9) 0.2203(5) 0.6680(5) 0.047(2) Uani 1 1 d . . . N6 N 0.5101(7) 0.2706(4) 0.6057(4) 0.053(2) Uani 1 1 d . . . C7 C 0.4280(11) 0.3342(6) 0.6085(6) 0.060(3) Uani 1 1 d . . . H7A H 0.4437 0.3688 0.5654 0.073 Uiso 1 1 calc R . . N8 N 0.3314(8) 0.3533(5) 0.6626(5) 0.058(2) Uani 1 1 d . . . C9 C 0.3034(9) 0.3063(5) 0.7248(6) 0.048(2) Uani 1 1 d . . . C10 C 0.3792(9) 0.2358(5) 0.7295(5) 0.044(2) Uani 1 1 d . . . C11 C 0.3513(8) 0.1839(5) 0.7924(5) 0.043(2) Uani 1 1 d . . . C12 C 0.4266(8) 0.1138(5) 0.7914(5) 0.040(2) Uani 1 1 d . . . C13 C 0.5281(8) 0.0975(5) 0.7283(5) 0.043(2) Uani 1 1 d . . . C14 C 0.6056(9) 0.0277(5) 0.7244(6) 0.047(2) Uani 1 1 d . . . C15 C 0.5810(8) -0.0280(5) 0.7891(5) 0.042(2) Uani 1 1 d . . . C16 C 0.6554(9) -0.0965(5) 0.7882(6) 0.049(2) Uani 1 1 d . . . H16A H 0.7232 -0.1068 0.7455 0.058 Uiso 1 1 calc R . . C17 C 0.6328(8) -0.1508(5) 0.8488(6) 0.046(2) Uani 1 1 d . . . C18 C 0.5357(9) -0.1334(6) 0.9094(6) 0.051(3) Uani 1 1 d . . . H18A H 0.5211 -0.1700 0.9510 0.062 Uiso 1 1 calc R . . C19 C 0.4549(9) -0.0646(5) 0.9150(5) 0.049(2) Uani 1 1 d . . . C20 C 0.4796(8) -0.0111(5) 0.8518(6) 0.044(2) Uani 1 1 d . . . C21 C 0.3993(8) 0.0601(5) 0.8542(5) 0.042(2) Uani 1 1 d . . . C22 C 0.2998(8) 0.0741(5) 0.9134(5) 0.042(2) Uani 1 1 d . . . C23 C 0.2191(9) 0.1453(5) 0.9155(5) 0.047(2) Uani 1 1 d . . . C24 C 0.2499(9) 0.2002(5) 0.8533(5) 0.043(2) Uani 1 1 d . . . C25 C 0.1754(8) 0.2730(5) 0.8529(5) 0.044(2) Uani 1 1 d . . . C26 C 0.2012(9) 0.3252(5) 0.7901(6) 0.050(3) Uani 1 1 d . . . C27 C 0.1296(9) 0.3972(5) 0.7908(6) 0.053(3) Uani 1 1 d . . . H27A H 0.1480 0.4325 0.7483 0.064 Uiso 1 1 calc R . . C28 C 0.0327(9) 0.4166(6) 0.8532(6) 0.054(3) Uani 1 1 d . . . C29 C 0.0077(9) 0.3634(6) 0.9146(6) 0.054(3) Uani 1 1 d . . . H29A H -0.0582 0.3767 0.9576 0.065 Uiso 1 1 calc R . . C30 C 0.0754(9) 0.2918(5) 0.9153(6) 0.048(2) Uani 1 1 d . . . C31 C 0.0398(8) 0.2336(5) 0.9788(5) 0.045(2) Uani 1 1 d . . . C32 C 0.1144(9) 0.1600(5) 0.9765(5) 0.045(2) Uani 1 1 d . . . C33 C 0.0813(9) 0.1031(6) 1.0354(6) 0.052(3) Uani 1 1 d . . . C34 C 0.1603(9) 0.0312(6) 1.0350(6) 0.052(3) Uani 1 1 d . . . C35 C 0.2672(9) 0.0189(5) 0.9761(6) 0.049(2) Uani 1 1 d . . . C36 C 0.3471(9) -0.0506(6) 0.9774(6) 0.053(3) Uani 1 1 d . . . C37 C 0.3145(10) -0.1042(6) 1.0386(6) 0.061(3) Uani 1 1 d . . . H37A H 0.3687 -0.1490 1.0409 0.073 Uiso 1 1 calc R . . C38 C 0.2082(10) -0.0952(6) 1.0954(6) 0.062(3) Uani 1 1 d . . . C39 C 0.1311(10) -0.0274(6) 1.0935(6) 0.066(3) Uani 1 1 d . . . H39A H 0.0572 -0.0203 1.1324 0.080 Uiso 1 1 calc R . . C40 C -0.0237(10) 0.1200(6) 1.0940(6) 0.060(3) Uani 1 1 d . . . H40A H -0.0467 0.0817 1.1336 0.072 Uiso 1 1 calc R . . C41 C -0.0959(9) 0.1898(6) 1.0970(6) 0.053(3) Uani 1 1 d . . . C42 C -0.0609(9) 0.2457(6) 1.0394(6) 0.050(3) Uani 1 1 d . . . H42A H -0.1088 0.2945 1.0419 0.061 Uiso 1 1 calc R . . C43 C -0.0411(10) 0.4953(6) 0.8540(7) 0.067(3) Uani 1 1 d U . . C44 C -0.0311(18) 0.5296(10) 0.7769(9) 0.154(6) Uani 1 1 d U . . H44A H -0.0806 0.5800 0.7810 0.231 Uiso 1 1 calc R . . H44B H -0.0592 0.4929 0.7475 0.231 Uiso 1 1 calc R . . H44C H 0.0531 0.5385 0.7514 0.231 Uiso 1 1 calc R . . C45 C -0.0004(18) 0.5530(9) 0.8969(11) 0.156(6) Uani 1 1 d U . . H45A H -0.0486 0.6037 0.8978 0.235 Uiso 1 1 calc R . . H45B H 0.0846 0.5606 0.8725 0.235 Uiso 1 1 calc R . . H45C H -0.0103 0.5331 0.9490 0.235 Uiso 1 1 calc R . . C46 C -0.1721(14) 0.4857(11) 0.8802(14) 0.175(7) Uani 1 1 d U . . H46A H -0.2170 0.5375 0.8802 0.263 Uiso 1 1 calc R . . H46B H -0.1930 0.4628 0.9317 0.263 Uiso 1 1 calc R . . H46C H -0.1929 0.4506 0.8461 0.263 Uiso 1 1 calc R . . C47 C -0.2077(9) 0.2065(7) 1.1646(6) 0.064(3) Uani 1 1 d . . . C48 C -0.3053(12) 0.2597(9) 1.1403(9) 0.117(5) Uani 1 1 d U . . H48A H -0.3757 0.2695 1.1843 0.175 Uiso 1 1 calc R . . H48B H -0.3288 0.2333 1.1013 0.175 Uiso 1 1 calc R . . H48C H -0.2734 0.3101 1.1199 0.175 Uiso 1 1 calc R . . C49 C -0.1710(13) 0.2410(10) 1.2272(8) 0.123(6) Uani 1 1 d U . . H49A H -0.1087 0.2050 1.2403 0.185 Uiso 1 1 calc R . . H49B H -0.2411 0.2481 1.2718 0.185 Uiso 1 1 calc R . . H49C H -0.1392 0.2923 1.2105 0.185 Uiso 1 1 calc R . . C50 C -0.2624(11) 0.1297(8) 1.1973(8) 0.092(4) Uani 1 1 d U . . H50A H -0.2027 0.0946 1.2138 0.138 Uiso 1 1 calc R . . H50B H -0.2868 0.1037 1.1583 0.138 Uiso 1 1 calc R . . H50C H -0.3330 0.1415 1.2407 0.138 Uiso 1 1 calc R . . C51 C 0.1725(12) -0.1586(8) 1.1580(6) 0.082(4) Uani 1 1 d . . . C52 C 0.0418(14) -0.1606(10) 1.1902(9) 0.124(6) Uani 1 1 d U . . H52A H 0.0079 -0.1104 1.2150 0.186 Uiso 1 1 calc R . . H52B H 0.0250 -0.2042 1.2274 0.186 Uiso 1 1 calc R . . H52C H 0.0053 -0.1684 1.1496 0.186 Uiso 1 1 calc R . . C53 C 0.2416(18) -0.1538(12) 1.2093(10) 0.168(8) Uani 1 1 d U . . H53A H 0.2266 -0.1009 1.2310 0.253 Uiso 1 1 calc R . . H53B H 0.3273 -0.1636 1.1824 0.253 Uiso 1 1 calc R . . H53C H 0.2188 -0.1935 1.2500 0.253 Uiso 1 1 calc R . . C54 C 0.2020(17) -0.2414(10) 1.1252(10) 0.133(6) Uani 1 1 d U . . H54A H 0.1803 -0.2809 1.1662 0.199 Uiso 1 1 calc R . . H54B H 0.2884 -0.2492 1.0994 0.199 Uiso 1 1 calc R . . H54C H 0.1564 -0.2471 1.0889 0.199 Uiso 1 1 calc R . . C55 C 0.7094(9) -0.2284(6) 0.8463(6) 0.056(3) Uani 1 1 d . . . C56 C 0.6612(12) -0.2865(8) 0.8086(9) 0.108(5) Uani 1 1 d U . . H56A H 0.7100 -0.3371 0.8060 0.162 Uiso 1 1 calc R . . H56B H 0.6637 -0.2673 0.7573 0.162 Uiso 1 1 calc R . . H56C H 0.5778 -0.2938 0.8375 0.162 Uiso 1 1 calc R . . C57 C 0.7118(15) -0.2599(9) 0.9247(8) 0.121(5) Uani 1 1 d U . . H57A H 0.7623 -0.3099 0.9197 0.181 Uiso 1 1 calc R . . H57B H 0.6297 -0.2687 0.9552 0.181 Uiso 1 1 calc R . . H57C H 0.7447 -0.2213 0.9495 0.181 Uiso 1 1 calc R . . C58 C 0.8410(12) -0.2172(9) 0.8066(10) 0.132(6) Uani 1 1 d U . . H58A H 0.8889 -0.2681 0.8050 0.197 Uiso 1 1 calc R . . H58B H 0.8699 -0.1793 0.8343 0.197 Uiso 1 1 calc R . . H58C H 0.8491 -0.1972 0.7548 0.197 Uiso 1 1 calc R . . N59 N 0.6724(8) 0.3288(5) 0.4585(5) 0.061(2) Uani 1 1 d . . . C60 C 0.6008(11) 0.3266(6) 0.4120(6) 0.064(3) Uani 1 1 d . . . C61 C 0.5886(12) 0.3916(7) 0.3640(7) 0.083(4) Uani 1 1 d . . . H61A H 0.5387 0.3902 0.3315 0.099 Uiso 1 1 calc R . . C62 C 0.6491(15) 0.4568(7) 0.3644(7) 0.090(4) Uani 1 1 d . . . H62A H 0.6405 0.5008 0.3321 0.109 Uiso 1 1 calc R . . C63 C 0.7206(13) 0.4595(7) 0.4100(7) 0.078(4) Uani 1 1 d . . . H63A H 0.7631 0.5047 0.4094 0.094 Uiso 1 1 calc R . . C64 C 0.7316(11) 0.3951(6) 0.4581(6) 0.071(3) Uani 1 1 d . . . H64A H 0.7808 0.3972 0.4910 0.085 Uiso 1 1 calc R . . N65 N 0.5773(7) 0.1955(5) 0.4611(4) 0.055(2) Uani 1 1 d . . . C66 C 0.5455(10) 0.2521(6) 0.4135(6) 0.059(3) Uani 1 1 d . . . C67 C 0.4737(11) 0.2372(7) 0.3697(7) 0.076(3) Uani 1 1 d . . . H67A H 0.4505 0.2782 0.3387 0.091 Uiso 1 1 calc R . . C68 C 0.4352(11) 0.1640(8) 0.3703(7) 0.077(3) Uani 1 1 d . . . H68A H 0.3840 0.1533 0.3406 0.092 Uiso 1 1 calc R . . C69 C 0.4728(11) 0.1053(7) 0.4154(6) 0.074(3) Uani 1 1 d . . . H69A H 0.4500 0.0529 0.4158 0.089 Uiso 1 1 calc R . . C70 C 0.5419(10) 0.1234(6) 0.4586(6) 0.061(3) Uani 1 1 d . . . H70A H 0.5669 0.0825 0.4891 0.073 Uiso 1 1 calc R . . N71 N 0.8391(8) 0.1868(5) 0.4697(5) 0.057(2) Uani 1 1 d . . . C72 C 0.9301(11) 0.2002(6) 0.5000(6) 0.061(3) Uani 1 1 d . . . C73 C 1.0461(11) 0.1657(7) 0.4704(7) 0.071(3) Uani 1 1 d . . . H73A H 1.1084 0.1770 0.4912 0.085 Uiso 1 1 calc R . . C74 C 1.0701(12) 0.1158(8) 0.4113(8) 0.079(4) Uani 1 1 d . . . H74A H 1.1490 0.0910 0.3915 0.095 Uiso 1 1 calc R . . C75 C 0.9796(12) 0.1008(7) 0.3798(7) 0.080(4) Uani 1 1 d . . . H75A H 0.9958 0.0666 0.3381 0.095 Uiso 1 1 calc R . . C76 C 0.8640(10) 0.1375(6) 0.4109(6) 0.063(3) Uani 1 1 d . . . H76A H 0.8013 0.1273 0.3899 0.075 Uiso 1 1 calc R . . N77 N 0.7765(8) 0.2773(5) 0.5889(5) 0.054(2) Uani 1 1 d . . . C78 C 0.8948(11) 0.2531(6) 0.5648(6) 0.062(3) Uani 1 1 d . . . C79 C 0.9773(12) 0.2793(8) 0.6001(8) 0.082(4) Uani 1 1 d . . . H79A H 1.0605 0.2619 0.5839 0.099 Uiso 1 1 calc R . . C80 C 0.9314(17) 0.3314(8) 0.6591(8) 0.090(4) Uani 1 1 d . . . H80A H 0.9841 0.3506 0.6838 0.107 Uiso 1 1 calc R . . C81 C 0.8155(14) 0.3548(7) 0.6813(7) 0.079(4) Uani 1 1 d . . . H81A H 0.7853 0.3908 0.7217 0.094 Uiso 1 1 calc R . . C82 C 0.7398(12) 0.3274(6) 0.6466(6) 0.070(3) Uani 1 1 d . . . H82A H 0.6566 0.3446 0.6640 0.084 Uiso 1 1 calc R . . P10 P 0.7661(3) 0.91805(18) 0.38157(17) 0.0661(9) Uani 1 1 d D . . F11 F 0.7426(6) 0.8388(3) 0.4320(4) 0.090(2) Uani 1 1 d D . . F12 F 0.9034(5) 0.9074(4) 0.3792(4) 0.0809(19) Uani 1 1 d D . . F13 F 0.7362(6) 0.9678(3) 0.4571(3) 0.0774(18) Uani 1 1 d D . . F14 F 0.6267(6) 0.9300(4) 0.3860(4) 0.097(2) Uani 1 1 d D . . F15 F 0.7918(7) 0.8716(5) 0.3068(4) 0.120(3) Uani 1 1 d D . . F16 F 0.7876(7) 0.9969(4) 0.3328(4) 0.103(2) Uani 1 1 d D . . P20 P 0.5222(10) 0.5270(7) 0.1782(7) 0.182(7) Uani 0.50 1 d PD . . F21 F 0.545(2) 0.4821(14) 0.1000(9) 0.281(17) Uani 0.50 1 d PDU . . F22 F 0.4694(19) 0.4527(12) 0.2235(11) 0.244(15) Uani 0.50 1 d PDU . . F23 F 0.6547(13) 0.4968(12) 0.1809(12) 0.209(11) Uani 0.50 1 d PDU . . F24 F 0.581(2) 0.6031(12) 0.1312(15) 0.36(2) Uani 0.50 1 d PDU . . F25 F 0.3967(16) 0.5640(15) 0.1738(14) 0.308(19) Uani 0.50 1 d PDU . . F26 F 0.5022(18) 0.5727(13) 0.2534(12) 0.263(16) Uani 0.50 1 d PDU . . P30 P 0.8196(9) 0.5774(4) 0.5746(5) 0.120(3) Uani 0.50 1 d PD . . F31 F 0.7559(17) 0.6305(8) 0.5203(9) 0.171(9) Uani 0.50 1 d PDU . . F32 F 0.9079(16) 0.5361(12) 0.5046(10) 0.32(2) Uani 0.50 1 d PDU . . F33 F 0.7253(16) 0.5124(9) 0.5824(13) 0.279(18) Uani 0.50 1 d PDU . . F34 F 0.7220(16) 0.6170(13) 0.6477(8) 0.272(16) Uani 0.50 1 d PDU . . F35 F 0.9035(16) 0.6427(8) 0.5767(10) 0.225(13) Uani 0.50 1 d PDU . . F36 F 0.8776(18) 0.5259(11) 0.6299(12) 0.253(15) Uani 0.50 1 d PDU . . 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 0.0671(7) 0.0363(5) 0.0605(6) 0.0024(4) -0.0137(4) 0.0005(4) N1 0.056(6) 0.048(5) 0.049(5) 0.001(4) -0.009(5) 0.001(4) C2 0.056(7) 0.046(6) 0.060(7) 0.001(5) -0.013(5) -0.005(5) N3 0.056(5) 0.039(5) 0.054(5) -0.001(4) -0.014(5) -0.001(4) C4 0.051(6) 0.028(5) 0.055(6) -0.005(5) -0.013(5) -0.005(5) C5 0.066(7) 0.031(5) 0.049(6) 0.002(5) -0.022(6) -0.011(5) N6 0.063(6) 0.032(4) 0.059(5) 0.004(4) -0.013(4) 0.002(4) C7 0.074(8) 0.039(6) 0.065(7) 0.010(5) -0.019(7) 0.002(6) N8 0.073(7) 0.038(5) 0.061(6) 0.006(4) -0.020(5) 0.002(4) C9 0.054(6) 0.034(5) 0.058(7) 0.000(5) -0.021(5) -0.001(5) C10 0.049(6) 0.033(5) 0.052(6) -0.001(5) -0.018(5) -0.005(4) C11 0.045(6) 0.037(5) 0.047(6) 0.003(5) -0.017(5) -0.006(5) C12 0.040(6) 0.030(5) 0.054(6) 0.002(4) -0.019(5) -0.003(4) C13 0.046(6) 0.033(5) 0.052(6) -0.001(5) -0.018(5) -0.005(4) C14 0.056(7) 0.035(6) 0.056(7) -0.003(5) -0.024(6) -0.003(5) C15 0.048(6) 0.031(5) 0.048(6) 0.007(4) -0.017(5) -0.001(5) C16 0.046(6) 0.038(6) 0.064(7) -0.003(5) -0.020(5) -0.002(5) C17 0.037(6) 0.043(6) 0.062(7) -0.001(5) -0.020(5) 0.002(4) C18 0.057(7) 0.042(6) 0.063(7) 0.012(5) -0.031(6) -0.007(5) C19 0.053(7) 0.045(6) 0.054(6) 0.002(5) -0.024(5) -0.004(5) C20 0.042(6) 0.035(5) 0.064(7) 0.000(5) -0.026(5) -0.007(4) C21 0.044(6) 0.034(5) 0.054(6) 0.002(4) -0.023(5) 0.000(4) C22 0.043(6) 0.037(5) 0.047(6) 0.003(4) -0.017(5) -0.002(4) C23 0.055(7) 0.039(6) 0.052(6) 0.001(5) -0.023(5) -0.007(5) C24 0.051(6) 0.035(5) 0.051(6) 0.003(5) -0.024(5) -0.008(5) C25 0.043(6) 0.027(5) 0.063(7) -0.006(5) -0.020(5) 0.004(4) C26 0.058(7) 0.039(6) 0.060(7) 0.002(5) -0.027(6) -0.011(5) C27 0.051(7) 0.039(6) 0.072(7) -0.001(5) -0.022(6) 0.000(5) C28 0.053(7) 0.038(6) 0.077(8) -0.008(5) -0.030(6) 0.002(5) C29 0.050(6) 0.045(6) 0.071(7) -0.006(5) -0.023(5) -0.001(5) C30 0.055(7) 0.034(6) 0.063(7) -0.004(5) -0.029(6) -0.003(5) C31 0.043(6) 0.043(6) 0.054(6) 0.001(5) -0.019(5) -0.008(5) C32 0.052(6) 0.036(5) 0.051(6) -0.006(5) -0.020(5) -0.002(5) C33 0.047(7) 0.050(6) 0.060(7) 0.001(5) -0.018(6) -0.007(5) C34 0.056(7) 0.045(6) 0.059(7) 0.005(5) -0.022(6) -0.006(5) C35 0.050(6) 0.045(6) 0.055(6) 0.007(5) -0.022(5) -0.007(5) C36 0.054(7) 0.044(6) 0.062(7) 0.003(5) -0.022(6) 0.004(5) C37 0.064(8) 0.054(7) 0.065(7) 0.013(6) -0.023(6) 0.009(5) C38 0.055(7) 0.069(8) 0.058(7) 0.016(6) -0.012(6) -0.004(6) C39 0.059(7) 0.064(7) 0.066(7) 0.013(6) -0.007(6) 0.006(6) C40 0.064(8) 0.054(7) 0.061(7) 0.010(5) -0.019(6) -0.007(6) C41 0.043(6) 0.058(7) 0.064(7) -0.011(6) -0.023(5) -0.004(5) C42 0.046(6) 0.053(6) 0.058(7) -0.002(5) -0.024(6) -0.007(5) C43 0.074(7) 0.036(6) 0.085(7) -0.004(5) -0.016(6) 0.014(5) C44 0.197(13) 0.136(12) 0.109(8) 0.002(8) -0.047(9) 0.099(10) C45 0.217(14) 0.070(9) 0.228(14) -0.054(10) -0.148(13) 0.053(9) C46 0.082(8) 0.127(12) 0.294(17) 0.047(12) -0.037(10) 0.028(8) C47 0.050(7) 0.077(8) 0.068(7) 0.004(6) -0.023(6) -0.011(6) C48 0.076(9) 0.127(11) 0.122(10) 0.050(9) -0.007(8) 0.025(8) C49 0.096(10) 0.162(13) 0.113(10) -0.066(10) -0.019(8) -0.022(9) C50 0.062(8) 0.084(9) 0.113(10) 0.009(7) 0.002(7) -0.005(7) C51 0.084(9) 0.085(9) 0.059(7) 0.023(7) -0.007(7) 0.034(7) C52 0.114(12) 0.130(12) 0.139(12) 0.066(10) -0.053(10) -0.044(9) C53 0.230(16) 0.181(14) 0.161(13) 0.100(11) -0.142(12) -0.131(13) C54 0.173(14) 0.106(11) 0.129(12) 0.012(10) -0.056(11) -0.027(10) C55 0.040(6) 0.047(6) 0.083(8) 0.006(5) -0.025(6) 0.007(5) C56 0.103(10) 0.070(8) 0.179(13) -0.036(8) -0.094(10) 0.034(7) C57 0.145(12) 0.107(10) 0.111(10) 0.006(8) -0.056(9) 0.052(9) C58 0.083(10) 0.088(9) 0.195(14) 0.046(10) -0.008(10) 0.017(8) N59 0.080(7) 0.043(5) 0.050(5) 0.001(4) -0.002(5) -0.006(5) C60 0.086(8) 0.044(7) 0.056(7) 0.001(5) -0.018(7) 0.002(6) C61 0.115(11) 0.052(8) 0.078(8) 0.009(6) -0.030(8) 0.005(7) C62 0.150(13) 0.036(7) 0.078(9) 0.007(6) -0.023(9) -0.006(8) C63 0.119(11) 0.042(7) 0.074(8) 0.011(6) -0.027(8) -0.018(7) C64 0.087(9) 0.049(7) 0.067(7) -0.004(6) -0.006(6) -0.014(6) N65 0.060(6) 0.047(5) 0.052(5) -0.003(4) -0.005(4) -0.005(4) C66 0.069(7) 0.039(6) 0.060(7) 0.000(5) -0.010(6) 0.010(5) C67 0.095(10) 0.065(9) 0.078(8) -0.007(6) -0.042(8) 0.000(7) C68 0.087(9) 0.076(9) 0.070(8) -0.002(7) -0.030(7) 0.004(7) C69 0.084(9) 0.070(8) 0.073(8) 0.010(7) -0.029(7) -0.017(7) C70 0.071(8) 0.046(7) 0.068(7) 0.002(5) -0.021(6) -0.015(6) N71 0.067(6) 0.045(5) 0.059(6) 0.013(4) -0.017(5) -0.013(4) C72 0.068(8) 0.050(7) 0.056(7) 0.011(5) -0.007(6) 0.007(6) C73 0.066(9) 0.065(8) 0.078(9) 0.010(7) -0.016(7) -0.005(6) C74 0.057(8) 0.071(9) 0.099(11) 0.022(8) -0.012(8) 0.006(7) C75 0.085(10) 0.051(7) 0.075(8) 0.005(6) 0.014(8) 0.014(7) C76 0.072(8) 0.045(6) 0.064(7) -0.006(6) -0.007(6) -0.010(6) N77 0.061(6) 0.037(5) 0.064(6) 0.015(4) -0.016(5) -0.013(4) C78 0.075(9) 0.042(6) 0.075(8) 0.009(6) -0.032(7) -0.001(6) C79 0.088(10) 0.073(9) 0.092(10) 0.014(8) -0.039(8) 0.004(7) C80 0.138(15) 0.063(8) 0.095(10) 0.006(8) -0.075(10) -0.018(9) C81 0.104(11) 0.057(8) 0.083(9) -0.007(6) -0.041(9) 0.005(8) C82 0.095(9) 0.050(7) 0.061(7) -0.010(6) -0.013(7) -0.009(6) P10 0.064(2) 0.066(2) 0.074(2) -0.0080(16) -0.0248(16) -0.0097(15) F11 0.074(5) 0.057(4) 0.137(6) 0.001(4) -0.025(4) -0.009(3) F12 0.054(4) 0.092(5) 0.099(5) -0.009(4) -0.026(4) -0.004(3) F13 0.084(5) 0.068(4) 0.076(4) -0.014(3) -0.014(3) -0.006(3) F14 0.065(5) 0.112(6) 0.124(6) 0.001(5) -0.046(4) -0.002(4) F15 0.106(6) 0.161(8) 0.097(5) -0.055(5) -0.018(5) -0.043(5) F16 0.107(6) 0.112(6) 0.097(5) 0.024(5) -0.040(5) -0.020(5) P20 0.177(12) 0.135(10) 0.294(19) -0.075(11) -0.172(13) 0.041(9) F21 0.31(3) 0.32(4) 0.25(3) -0.07(3) -0.14(3) 0.01(3) F22 0.26(3) 0.34(3) 0.18(2) 0.01(2) -0.10(2) -0.19(3) F23 0.19(2) 0.17(2) 0.31(3) -0.03(2) -0.14(2) 0.013(17) F24 0.43(4) 0.40(4) 0.35(4) 0.14(3) -0.20(3) -0.33(4) F25 0.28(3) 0.41(4) 0.30(3) -0.09(3) -0.20(3) 0.04(3) F26 0.18(2) 0.32(3) 0.32(3) -0.24(3) -0.12(2) 0.09(2) P30 0.218(11) 0.061(5) 0.117(7) 0.009(4) -0.102(8) -0.020(6) F31 0.23(2) 0.136(16) 0.206(19) -0.041(14) -0.180(18) 0.062(15) F32 0.25(3) 0.38(4) 0.35(4) -0.15(3) -0.11(3) -0.02(3) F33 0.16(2) 0.24(3) 0.37(4) 0.20(3) -0.02(2) 0.01(2) F34 0.26(3) 0.47(4) 0.117(17) 0.01(2) -0.09(2) -0.04(3) F35 0.31(3) 0.084(13) 0.20(2) 0.041(13) 0.07(2) -0.096(16) F36 0.32(3) 0.25(3) 0.25(3) 0.08(2) -0.17(3) -0.09(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 N71 2.044(9) . ? Ru1 N59 2.045(8) . ? Ru1 N65 2.059(8) . ? Ru1 N77 2.059(9) . ? Ru1 N6 2.064(8) . ? Ru1 N3 2.069(7) . ? N1 C14 1.327(12) . ? N1 C2 1.339(12) . ? C2 N3 1.378(12) . ? C2 H2A 0.9500 . ? N3 C4 1.345(11) . ? C4 C13 1.384(13) . ? C4 C5 1.414(13) . ? C5 N6 1.380(11) . ? C5 C10 1.385(13) . ? N6 C7 1.367(13) . ? C7 N8 1.297(13) . ? C7 H7A 0.9500 . ? N8 C9 1.342(12) . ? C9 C10 1.435(13) . ? C9 C26 1.452(13) . ? C10 C11 1.403(12) . ? C11 C24 1.391(13) . ? C11 C12 1.408(12) . ? C12 C13 1.415(12) . ? C12 C21 1.421(12) . ? C13 C14 1.413(13) . ? C14 C15 1.466(12) . ? C15 C16 1.381(13) . ? C15 C20 1.412(13) . ? C16 C17 1.395(13) . ? C16 H16A 0.9500 . ? C17 C18 1.362(13) . ? C17 C55 1.516(13) . ? C18 C19 1.419(13) . ? C18 H18A 0.9500 . ? C19 C20 1.421(13) . ? C19 C36 1.446(14) . ? C20 C21 1.453(13) . ? C21 C22 1.354(12) . ? C22 C35 1.439(12) . ? C22 C23 1.456(13) . ? C23 C32 1.411(13) . ? C23 C24 1.426(13) . ? C24 C25 1.444(12) . ? C25 C30 1.405(13) . ? C25 C26 1.403(13) . ? C26 C27 1.411(13) . ? C27 C28 1.387(14) . ? C27 H27A 0.9500 . ? C28 C29 1.395(14) . ? C28 C43 1.517(14) . ? C29 C30 1.388(13) . ? C29 H29A 0.9500 . ? C30 C31 1.486(13) . ? C31 C42 1.373(13) . ? C31 C32 1.449(13) . ? C32 C33 1.412(13) . ? C33 C40 1.395(14) . ? C33 C34 1.458(14) . ? C34 C35 1.401(14) . ? C34 C39 1.421(14) . ? C35 C36 1.438(13) . ? C36 C37 1.403(13) . ? C37 C38 1.373(14) . ? C37 H37A 0.9500 . ? C38 C39 1.398(15) . ? C38 C51 1.535(15) . ? C39 H39A 0.9500 . ? C40 C41 1.382(14) . ? C40 H40A 0.9500 . ? C41 C42 1.386(13) . ? C41 C47 1.536(14) . ? C42 H42A 0.9500 . ? C43 C46 1.483(19) . ? C43 C45 1.479(18) . ? C43 C44 1.488(18) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C49 1.499(16) . ? C47 C50 1.527(16) . ? C47 C48 1.540(16) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C53 1.416(19) . ? C51 C52 1.468(18) . ? C51 C54 1.53(2) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.470(16) . ? C55 C58 1.521(16) . ? C55 C57 1.524(16) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? N59 C60 1.360(14) . ? N59 C64 1.372(13) . ? C60 C61 1.405(15) . ? C60 C66 1.466(15) . ? C61 C62 1.367(17) . ? C61 H61A 0.9500 . ? C62 C63 1.347(18) . ? C62 H62A 0.9500 . ? C63 C64 1.395(16) . ? C63 H63A 0.9500 . ? C64 H64A 0.9500 . ? N65 C70 1.334(12) . ? N65 C66 1.368(12) . ? C66 C67 1.364(15) . ? C67 C68 1.358(16) . ? C67 H67A 0.9500 . ? C68 C69 1.390(15) . ? C68 H68A 0.9500 . ? C69 C70 1.346(15) . ? C69 H69A 0.9500 . ? C70 H70A 0.9500 . ? N71 C76 1.349(13) . ? N71 C72 1.373(14) . ? C72 C73 1.385(15) . ? C72 C78 1.466(15) . ? C73 C74 1.361(16) . ? C73 H73A 0.9500 . ? C74 C75 1.387(17) . ? C74 H74A 0.9500 . ? C75 C76 1.400(15) . ? C75 H75A 0.9500 . ? C76 H76A 0.9500 . ? N77 C82 1.338(13) . ? N77 C78 1.350(13) . ? C78 C79 1.416(16) . ? C79 C80 1.385(18) . ? C79 H79A 0.9500 . ? C80 C81 1.321(18) . ? C80 H80A 0.9500 . ? C81 C82 1.352(16) . ? C81 H81A 0.9500 . ? C82 H82A 0.9500 . ? P10 F15 1.559(7) . ? P10 F16 1.576(7) . ? P10 F12 1.580(7) . ? P10 F13 1.595(6) . ? P10 F14 1.596(7) . ? P10 F11 1.600(7) . ? P20 F22 1.556(10) . ? P20 F25 1.559(10) . ? P20 F26 1.568(10) . ? P20 F23 1.593(10) . ? P20 F21 1.603(10) . ? P20 F24 1.614(10) . ? P30 F32 1.549(10) . ? P30 F35 1.553(10) . ? P30 F36 1.570(10) . ? P30 F33 1.601(10) . ? P30 F31 1.607(9) . ? P30 F34 1.618(10) . ? 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 N71 Ru1 N59 93.9(3) . . ? N71 Ru1 N65 97.6(3) . . ? N59 Ru1 N65 78.7(4) . . ? N71 Ru1 N77 79.7(4) . . ? N59 Ru1 N77 95.9(3) . . ? N65 Ru1 N77 173.9(3) . . ? N71 Ru1 N6 170.7(3) . . ? N59 Ru1 N6 94.1(3) . . ? N65 Ru1 N6 88.5(3) . . ? N77 Ru1 N6 94.9(3) . . ? N71 Ru1 N3 92.3(3) . . ? N59 Ru1 N3 173.3(4) . . ? N65 Ru1 N3 98.0(3) . . ? N77 Ru1 N3 87.6(3) . . ? N6 Ru1 N3 79.9(3) . . ? C14 N1 C2 119.3(8) . . ? N1 C2 N3 124.8(9) . . ? N1 C2 H2A 117.6 . . ? N3 C2 H2A 117.6 . . ? C4 N3 C2 115.1(8) . . ? C4 N3 Ru1 113.2(6) . . ? C2 N3 Ru1 131.6(7) . . ? N3 C4 C13 123.3(8) . . ? N3 C4 C5 117.2(8) . . ? C13 C4 C5 119.5(9) . . ? N6 C5 C10 123.2(8) . . ? N6 C5 C4 116.9(9) . . ? C10 C5 C4 119.9(8) . . ? C7 N6 C5 113.2(9) . . ? C7 N6 Ru1 134.5(7) . . ? C5 N6 Ru1 112.2(6) . . ? N8 C7 N6 128.1(9) . . ? N8 C7 H7A 116.0 . . ? N6 C7 H7A 116.0 . . ? C7 N8 C9 118.9(9) . . ? N8 C9 C10 119.7(9) . . ? N8 C9 C26 122.8(9) . . ? C10 C9 C26 117.4(9) . . ? C5 C10 C11 121.7(8) . . ? C5 C10 C9 116.7(8) . . ? C11 C10 C9 121.6(9) . . ? C24 C11 C10 120.8(8) . . ? C24 C11 C12 120.9(8) . . ? C10 C11 C12 118.3(9) . . ? C11 C12 C13 120.1(8) . . ? C11 C12 C21 119.2(9) . . ? C13 C12 C21 120.7(8) . . ? C4 C13 C14 117.3(9) . . ? C4 C13 C12 120.6(8) . . ? C14 C13 C12 122.1(8) . . ? N1 C14 C13 120.1(9) . . ? N1 C14 C15 121.5(8) . . ? C13 C14 C15 118.4(9) . . ? C16 C15 C20 120.6(8) . . ? C16 C15 C14 120.3(9) . . ? C20 C15 C14 119.1(8) . . ? C15 C16 C17 121.3(9) . . ? C15 C16 H16A 119.4 . . ? C17 C16 H16A 119.4 . . ? C18 C17 C16 117.7(9) . . ? C18 C17 C55 120.6(9) . . ? C16 C17 C55 121.6(9) . . ? C17 C18 C19 124.7(9) . . ? C17 C18 H18A 117.7 . . ? C19 C18 H18A 117.7 . . ? C18 C19 C20 116.1(9) . . ? C18 C19 C36 123.5(9) . . ? C20 C19 C36 120.2(8) . . ? C15 C20 C19 119.6(8) . . ? C15 C20 C21 121.9(8) . . ? C19 C20 C21 118.5(9) . . ? C22 C21 C12 120.9(8) . . ? C22 C21 C20 121.2(8) . . ? C12 C21 C20 117.8(9) . . ? C21 C22 C35 122.0(8) . . ? C21 C22 C23 121.1(8) . . ? C35 C22 C23 116.9(9) . . ? C32 C23 C24 121.0(9) . . ? C32 C23 C22 121.6(8) . . ? C24 C23 C22 117.5(9) . . ? C11 C24 C23 120.4(8) . . ? C11 C24 C25 119.4(8) . . ? C23 C24 C25 120.2(9) . . ? C30 C25 C26 119.3(8) . . ? C30 C25 C24 120.1(9) . . ? C26 C25 C24 120.6(9) . . ? C25 C26 C27 120.2(9) . . ? C25 C26 C9 120.1(8) . . ? C27 C26 C9 119.7(9) . . ? C28 C27 C26 120.4(9) . . ? C28 C27 H27A 119.8 . . ? C26 C27 H27A 119.8 . . ? C27 C28 C29 118.4(9) . . ? C27 C28 C43 119.8(10) . . ? C29 C28 C43 121.8(10) . . ? C30 C29 C28 122.6(10) . . ? C30 C29 H29A 118.7 . . ? C28 C29 H29A 118.7 . . ? C29 C30 C25 119.0(9) . . ? C29 C30 C31 121.0(9) . . ? C25 C30 C31 119.9(8) . . ? C42 C31 C32 118.2(9) . . ? C42 C31 C30 123.3(9) . . ? C32 C31 C30 118.4(9) . . ? C23 C32 C33 120.3(8) . . ? C23 C32 C31 120.1(8) . . ? C33 C32 C31 119.6(9) . . ? C40 C33 C32 118.2(9) . . ? C40 C33 C34 122.4(9) . . ? C32 C33 C34 119.3(9) . . ? C35 C34 C39 118.9(9) . . ? C35 C34 C33 119.9(9) . . ? C39 C34 C33 121.2(10) . . ? C34 C35 C36 119.8(9) . . ? C34 C35 C22 121.9(9) . . ? C36 C35 C22 118.3(9) . . ? C37 C36 C35 118.0(9) . . ? C37 C36 C19 122.4(9) . . ? C35 C36 C19 119.6(9) . . ? C38 C37 C36 123.3(10) . . ? C38 C37 H37A 118.3 . . ? C36 C37 H37A 118.3 . . ? C37 C38 C39 118.1(9) . . ? C37 C38 C51 121.3(10) . . ? C39 C38 C51 120.6(10) . . ? C38 C39 C34 121.8(10) . . ? C38 C39 H39A 119.1 . . ? C34 C39 H39A 119.1 . . ? C41 C40 C33 122.9(10) . . ? C41 C40 H40A 118.5 . . ? C33 C40 H40A 118.5 . . ? C40 C41 C42 118.1(10) . . ? C40 C41 C47 120.6(10) . . ? C42 C41 C47 121.2(9) . . ? C31 C42 C41 123.0(9) . . ? C31 C42 H42A 118.5 . . ? C41 C42 H42A 118.5 . . ? C46 C43 C45 114.5(14) . . ? C46 C43 C44 99.9(14) . . ? C45 C43 C44 107.8(13) . . ? C46 C43 C28 111.6(10) . . ? C45 C43 C28 109.6(10) . . ? C44 C43 C28 113.2(10) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C49 C47 C50 105.7(11) . . ? C49 C47 C41 109.3(9) . . ? C50 C47 C41 110.7(10) . . ? C49 C47 C48 112.8(12) . . ? C50 C47 C48 107.3(10) . . ? C41 C47 C48 110.9(10) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C53 C51 C52 117.4(13) . . ? C53 C51 C54 106.8(13) . . ? C52 C51 C54 99.0(14) . . ? C53 C51 C38 108.7(12) . . ? C52 C51 C38 113.5(10) . . ? C54 C51 C38 110.8(11) . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C51 C54 H54A 109.5 . . ? C51 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C51 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C56 C55 C17 108.1(8) . . ? C56 C55 C58 112.3(12) . . ? C17 C55 C58 110.7(9) . . ? C56 C55 C57 109.6(11) . . ? C17 C55 C57 112.9(10) . . ? C58 C55 C57 103.2(11) . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C55 C58 H58A 109.5 . . ? C55 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C55 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C60 N59 C64 119.3(9) . . ? C60 N59 Ru1 115.3(7) . . ? C64 N59 Ru1 125.3(8) . . ? N59 C60 C61 120.0(11) . . ? N59 C60 C66 115.6(9) . . ? C61 C60 C66 124.3(12) . . ? C62 C61 C60 119.6(13) . . ? C62 C61 H61A 120.2 . . ? C60 C61 H61A 120.2 . . ? C63 C62 C61 120.9(12) . . ? C63 C62 H62A 119.5 . . ? C61 C62 H62A 119.5 . . ? C62 C63 C64 119.3(12) . . ? C62 C63 H63A 120.4 . . ? C64 C63 H63A 120.4 . . ? N59 C64 C63 121.0(12) . . ? N59 C64 H64A 119.5 . . ? C63 C64 H64A 119.5 . . ? C70 N65 C66 116.9(9) . . ? C70 N65 Ru1 127.6(7) . . ? C66 N65 Ru1 115.6(7) . . ? C67 C66 N65 121.6(10) . . ? C67 C66 C60 124.7(10) . . ? N65 C66 C60 113.6(10) . . ? C68 C67 C66 120.3(11) . . ? C68 C67 H67A 119.8 . . ? C66 C67 H67A 119.8 . . ? C67 C68 C69 118.1(12) . . ? C67 C68 H68A 121.0 . . ? C69 C68 H68A 121.0 . . ? C70 C69 C68 119.3(11) . . ? C70 C69 H69A 120.4 . . ? C68 C69 H69A 120.4 . . ? N65 C70 C69 123.7(11) . . ? N65 C70 H70A 118.1 . . ? C69 C70 H70A 118.1 . . ? C76 N71 C72 118.5(10) . . ? C76 N71 Ru1 126.3(8) . . ? C72 N71 Ru1 114.6(7) . . ? N71 C72 C73 121.5(11) . . ? N71 C72 C78 115.0(10) . . ? C73 C72 C78 123.6(12) . . ? C74 C73 C72 119.6(12) . . ? C74 C73 H73A 120.2 . . ? C72 C73 H73A 120.2 . . ? C73 C74 C75 120.1(12) . . ? C73 C74 H74A 119.9 . . ? C75 C74 H74A 119.9 . . ? C74 C75 C76 118.5(12) . . ? C74 C75 H75A 120.8 . . ? C76 C75 H75A 120.8 . . ? N71 C76 C75 121.8(11) . . ? N71 C76 H76A 119.1 . . ? C75 C76 H76A 119.1 . . ? C82 N77 C78 117.9(10) . . ? C82 N77 Ru1 127.2(8) . . ? C78 N77 Ru1 114.9(7) . . ? N77 C78 C79 121.0(11) . . ? N77 C78 C72 115.4(10) . . ? C79 C78 C72 123.6(12) . . ? C80 C79 C78 117.1(13) . . ? C80 C79 H79A 121.4 . . ? C78 C79 H79A 121.4 . . ? C81 C80 C79 120.9(13) . . ? C81 C80 H80A 119.6 . . ? C79 C80 H80A 119.6 . . ? C80 C81 C82 119.9(12) . . ? C80 C81 H81A 120.0 . . ? C82 C81 H81A 120.0 . . ? N77 C82 C81 123.1(12) . . ? N77 C82 H82A 118.4 . . ? C81 C82 H82A 118.4 . . ? F15 P10 F16 88.9(5) . . ? F15 P10 F12 91.5(4) . . ? F16 P10 F12 90.5(4) . . ? F15 P10 F13 177.8(5) . . ? F16 P10 F13 89.7(4) . . ? F12 P10 F13 90.2(4) . . ? F15 P10 F14 90.0(4) . . ? F16 P10 F14 89.6(4) . . ? F12 P10 F14 178.5(4) . . ? F13 P10 F14 88.3(4) . . ? F15 P10 F11 91.8(4) . . ? F16 P10 F11 179.1(5) . . ? F12 P10 F11 90.1(4) . . ? F13 P10 F11 89.5(4) . . ? F14 P10 F11 89.8(4) . . ? F22 P20 F25 93.2(7) . . ? F22 P20 F26 91.1(7) . . ? F25 P20 F26 88.7(7) . . ? F22 P20 F23 91.6(7) . . ? F25 P20 F23 174.9(8) . . ? F26 P20 F23 89.7(6) . . ? F22 P20 F21 90.5(7) . . ? F25 P20 F21 91.7(7) . . ? F26 P20 F21 178.4(8) . . ? F23 P20 F21 89.8(6) . . ? F22 P20 F24 178.4(8) . . ? F25 P20 F24 88.4(7) . . ? F26 P20 F24 88.9(7) . . ? F23 P20 F24 86.8(7) . . ? F21 P20 F24 89.5(7) . . ? F32 P30 F35 94.8(7) . . ? F32 P30 F36 91.5(7) . . ? F35 P30 F36 88.4(7) . . ? F32 P30 F33 91.4(7) . . ? F35 P30 F33 173.4(8) . . ? F36 P30 F33 89.0(6) . . ? F32 P30 F31 90.3(6) . . ? F35 P30 F31 92.3(6) . . ? F36 P30 F31 178.0(8) . . ? F33 P30 F31 90.0(6) . . ? F32 P30 F34 176.7(8) . . ? F35 P30 F34 88.4(7) . . ? F36 P30 F34 88.7(6) . . ? F33 P30 F34 85.4(6) . . ? F31 P30 F34 89.5(6) . . ? 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 C14 N1 C2 N3 -0.7(15) . . . . ? N1 C2 N3 C4 -1.9(14) . . . . ? N1 C2 N3 Ru1 174.7(7) . . . . ? N71 Ru1 N3 C4 168.7(7) . . . . ? N59 Ru1 N3 C4 -33(3) . . . . ? N65 Ru1 N3 C4 -93.4(7) . . . . ? N77 Ru1 N3 C4 89.1(7) . . . . ? N6 Ru1 N3 C4 -6.3(6) . . . . ? N71 Ru1 N3 C2 -8.0(9) . . . . ? N59 Ru1 N3 C2 150(3) . . . . ? N65 Ru1 N3 C2 90.0(9) . . . . ? N77 Ru1 N3 C2 -87.6(9) . . . . ? N6 Ru1 N3 C2 177.0(9) . . . . ? C2 N3 C4 C13 2.4(13) . . . . ? Ru1 N3 C4 C13 -174.9(7) . . . . ? C2 N3 C4 C5 -177.0(8) . . . . ? Ru1 N3 C4 C5 5.8(11) . . . . ? N3 C4 C5 N6 -0.7(13) . . . . ? C13 C4 C5 N6 180.0(8) . . . . ? N3 C4 C5 C10 179.7(8) . . . . ? C13 C4 C5 C10 0.4(14) . . . . ? C10 C5 N6 C7 -4.5(13) . . . . ? C4 C5 N6 C7 175.9(9) . . . . ? C10 C5 N6 Ru1 174.8(7) . . . . ? C4 C5 N6 Ru1 -4.8(10) . . . . ? N71 Ru1 N6 C7 152.4(18) . . . . ? N59 Ru1 N6 C7 2.0(10) . . . . ? N65 Ru1 N6 C7 -76.6(10) . . . . ? N77 Ru1 N6 C7 98.3(10) . . . . ? N3 Ru1 N6 C7 -175.0(10) . . . . ? N71 Ru1 N6 C5 -27(2) . . . . ? N59 Ru1 N6 C5 -177.1(7) . . . . ? N65 Ru1 N6 C5 104.3(6) . . . . ? N77 Ru1 N6 C5 -80.8(6) . . . . ? N3 Ru1 N6 C5 5.9(6) . . . . ? C5 N6 C7 N8 3.4(16) . . . . ? Ru1 N6 C7 N8 -175.7(8) . . . . ? N6 C7 N8 C9 -0.8(17) . . . . ? C7 N8 C9 C10 -1.0(14) . . . . ? C7 N8 C9 C26 176.2(9) . . . . ? N6 C5 C10 C11 -179.0(8) . . . . ? C4 C5 C10 C11 0.5(14) . . . . ? N6 C5 C10 C9 3.2(14) . . . . ? C4 C5 C10 C9 -177.3(9) . . . . ? N8 C9 C10 C5 -0.2(13) . . . . ? C26 C9 C10 C5 -177.5(8) . . . . ? N8 C9 C10 C11 -178.0(8) . . . . ? C26 C9 C10 C11 4.7(14) . . . . ? C5 C10 C11 C24 -179.3(8) . . . . ? C9 C10 C11 C24 -1.6(14) . . . . ? C5 C10 C11 C12 -0.9(14) . . . . ? C9 C10 C11 C12 176.8(8) . . . . ? C24 C11 C12 C13 178.8(8) . . . . ? C10 C11 C12 C13 0.5(13) . . . . ? C24 C11 C12 C21 -1.2(13) . . . . ? C10 C11 C12 C21 -179.5(8) . . . . ? N3 C4 C13 C14 -0.3(14) . . . . ? C5 C4 C13 C14 179.0(8) . . . . ? N3 C4 C13 C12 179.9(8) . . . . ? C5 C4 C13 C12 -0.8(13) . . . . ? C11 C12 C13 C4 0.4(13) . . . . ? C21 C12 C13 C4 -179.6(8) . . . . ? C11 C12 C13 C14 -179.4(9) . . . . ? C21 C12 C13 C14 0.6(13) . . . . ? C2 N1 C14 C13 2.9(14) . . . . ? C2 N1 C14 C15 -177.9(8) . . . . ? C4 C13 C14 N1 -2.5(13) . . . . ? C12 C13 C14 N1 177.4(8) . . . . ? C4 C13 C14 C15 178.4(8) . . . . ? C12 C13 C14 C15 -1.8(13) . . . . ? N1 C14 C15 C16 1.7(14) . . . . ? C13 C14 C15 C16 -179.1(9) . . . . ? N1 C14 C15 C20 -177.5(8) . . . . ? C13 C14 C15 C20 1.7(13) . . . . ? C20 C15 C16 C17 -0.1(14) . . . . ? C14 C15 C16 C17 -179.2(8) . . . . ? C15 C16 C17 C18 -0.8(14) . . . . ? C15 C16 C17 C55 176.2(9) . . . . ? C16 C17 C18 C19 0.9(14) . . . . ? C55 C17 C18 C19 -176.2(9) . . . . ? C17 C18 C19 C20 0.0(14) . . . . ? C17 C18 C19 C36 174.9(9) . . . . ? C16 C15 C20 C19 0.9(13) . . . . ? C14 C15 C20 C19 -179.9(8) . . . . ? C16 C15 C20 C21 -179.6(9) . . . . ? C14 C15 C20 C21 -0.4(13) . . . . ? C18 C19 C20 C15 -0.9(13) . . . . ? C36 C19 C20 C15 -176.0(8) . . . . ? C18 C19 C20 C21 179.6(8) . . . . ? C36 C19 C20 C21 4.5(13) . . . . ? C11 C12 C21 C22 2.6(13) . . . . ? C13 C12 C21 C22 -177.5(8) . . . . ? C11 C12 C21 C20 -179.3(8) . . . . ? C13 C12 C21 C20 0.7(13) . . . . ? C15 C20 C21 C22 177.4(8) . . . . ? C19 C20 C21 C22 -3.1(13) . . . . ? C15 C20 C21 C12 -0.8(13) . . . . ? C19 C20 C21 C12 178.7(8) . . . . ? C12 C21 C22 C35 177.1(8) . . . . ? C20 C21 C22 C35 -1.0(14) . . . . ? C12 C21 C22 C23 -1.5(14) . . . . ? C20 C21 C22 C23 -179.7(8) . . . . ? C21 C22 C23 C32 179.3(8) . . . . ? C35 C22 C23 C32 0.5(13) . . . . ? C21 C22 C23 C24 -0.8(13) . . . . ? C35 C22 C23 C24 -179.5(8) . . . . ? C10 C11 C24 C23 177.2(8) . . . . ? C12 C11 C24 C23 -1.1(13) . . . . ? C10 C11 C24 C25 -2.4(13) . . . . ? C12 C11 C24 C25 179.3(8) . . . . ? C32 C23 C24 C11 -178.0(8) . . . . ? C22 C23 C24 C11 2.1(13) . . . . ? C32 C23 C24 C25 1.6(13) . . . . ? C22 C23 C24 C25 -178.4(8) . . . . ? C11 C24 C25 C30 -177.5(8) . . . . ? C23 C24 C25 C30 3.0(13) . . . . ? C11 C24 C25 C26 3.1(13) . . . . ? C23 C24 C25 C26 -176.4(8) . . . . ? C30 C25 C26 C27 2.1(14) . . . . ? C24 C25 C26 C27 -178.5(9) . . . . ? C30 C25 C26 C9 -179.3(8) . . . . ? C24 C25 C26 C9 0.1(14) . . . . ? N8 C9 C26 C25 178.9(9) . . . . ? C10 C9 C26 C25 -3.8(13) . . . . ? N8 C9 C26 C27 -2.5(14) . . . . ? C10 C9 C26 C27 174.7(9) . . . . ? C25 C26 C27 C28 -0.6(14) . . . . ? C9 C26 C27 C28 -179.1(9) . . . . ? C26 C27 C28 C29 -0.2(14) . . . . ? C26 C27 C28 C43 178.2(9) . . . . ? C27 C28 C29 C30 -0.5(15) . . . . ? C43 C28 C29 C30 -179.0(10) . . . . ? C28 C29 C30 C25 2.1(15) . . . . ? C28 C29 C30 C31 -174.6(8) . . . . ? C26 C25 C30 C29 -2.8(14) . . . . ? C24 C25 C30 C29 177.8(9) . . . . ? C26 C25 C30 C31 173.9(8) . . . . ? C24 C25 C30 C31 -5.5(13) . . . . ? C29 C30 C31 C42 0.8(14) . . . . ? C25 C30 C31 C42 -175.9(9) . . . . ? C29 C30 C31 C32 -179.7(9) . . . . ? C25 C30 C31 C32 3.6(13) . . . . ? C24 C23 C32 C33 176.2(8) . . . . ? C22 C23 C32 C33 -3.8(14) . . . . ? C24 C23 C32 C31 -3.4(13) . . . . ? C22 C23 C32 C31 176.5(8) . . . . ? C42 C31 C32 C23 -179.7(8) . . . . ? C30 C31 C32 C23 0.8(13) . . . . ? C42 C31 C32 C33 0.7(13) . . . . ? C30 C31 C32 C33 -178.8(8) . . . . ? C23 C32 C33 C40 -179.3(9) . . . . ? C31 C32 C33 C40 0.4(14) . . . . ? C23 C32 C33 C34 3.9(14) . . . . ? C31 C32 C33 C34 -176.5(9) . . . . ? C40 C33 C34 C35 -177.4(9) . . . . ? C32 C33 C34 C35 -0.7(14) . . . . ? C40 C33 C34 C39 2.7(15) . . . . ? C32 C33 C34 C39 179.4(9) . . . . ? C39 C34 C35 C36 -2.4(14) . . . . ? C33 C34 C35 C36 177.7(9) . . . . ? C39 C34 C35 C22 177.2(9) . . . . ? C33 C34 C35 C22 -2.7(14) . . . . ? C21 C22 C35 C34 -176.0(9) . . . . ? C23 C22 C35 C34 2.7(13) . . . . ? C21 C22 C35 C36 3.6(14) . . . . ? C23 C22 C35 C36 -177.6(9) . . . . ? C34 C35 C36 C37 -0.1(14) . . . . ? C22 C35 C36 C37 -179.7(9) . . . . ? C34 C35 C36 C19 177.5(9) . . . . ? C22 C35 C36 C19 -2.1(14) . . . . ? C18 C19 C36 C37 0.8(15) . . . . ? C20 C19 C36 C37 175.6(9) . . . . ? C18 C19 C36 C35 -176.6(9) . . . . ? C20 C19 C36 C35 -1.9(14) . . . . ? C35 C36 C37 C38 2.8(16) . . . . ? C19 C36 C37 C38 -174.8(10) . . . . ? C36 C37 C38 C39 -2.7(17) . . . . ? C36 C37 C38 C51 175.5(11) . . . . ? C37 C38 C39 C34 0.0(17) . . . . ? C51 C38 C39 C34 -178.2(11) . . . . ? C35 C34 C39 C38 2.5(16) . . . . ? C33 C34 C39 C38 -177.6(10) . . . . ? C32 C33 C40 C41 -0.3(15) . . . . ? C34 C33 C40 C41 176.4(9) . . . . ? C33 C40 C41 C42 -0.8(15) . . . . ? C33 C40 C41 C47 -177.4(9) . . . . ? C32 C31 C42 C41 -1.9(14) . . . . ? C30 C31 C42 C41 177.6(9) . . . . ? C40 C41 C42 C31 1.9(14) . . . . ? C47 C41 C42 C31 178.6(9) . . . . ? C27 C28 C43 C46 134.1(14) . . . . ? C29 C28 C43 C46 -47.5(17) . . . . ? C27 C28 C43 C45 -98.0(14) . . . . ? C29 C28 C43 C45 80.4(15) . . . . ? C27 C28 C43 C44 22.3(17) . . . . ? C29 C28 C43 C44 -159.3(13) . . . . ? C40 C41 C47 C49 84.7(13) . . . . ? C42 C41 C47 C49 -91.9(13) . . . . ? C40 C41 C47 C50 -31.3(14) . . . . ? C42 C41 C47 C50 152.1(10) . . . . ? C40 C41 C47 C48 -150.3(11) . . . . ? C42 C41 C47 C48 33.1(14) . . . . ? C37 C38 C51 C53 75.3(17) . . . . ? C39 C38 C51 C53 -106.5(16) . . . . ? C37 C38 C51 C52 -152.2(13) . . . . ? C39 C38 C51 C52 26.0(18) . . . . ? C37 C38 C51 C54 -41.8(17) . . . . ? C39 C38 C51 C54 136.4(13) . . . . ? C18 C17 C55 C56 91.5(13) . . . . ? C16 C17 C55 C56 -85.5(12) . . . . ? C18 C17 C55 C58 -145.1(12) . . . . ? C16 C17 C55 C58 37.9(15) . . . . ? C18 C17 C55 C57 -30.0(14) . . . . ? C16 C17 C55 C57 153.0(11) . . . . ? N71 Ru1 N59 C60 105.8(8) . . . . ? N65 Ru1 N59 C60 8.9(7) . . . . ? N77 Ru1 N59 C60 -174.2(7) . . . . ? N6 Ru1 N59 C60 -78.8(8) . . . . ? N3 Ru1 N59 C60 -52(3) . . . . ? N71 Ru1 N59 C64 -78.6(9) . . . . ? N65 Ru1 N59 C64 -175.6(9) . . . . ? N77 Ru1 N59 C64 1.4(9) . . . . ? N6 Ru1 N59 C64 96.8(8) . . . . ? N3 Ru1 N59 C64 123(3) . . . . ? C64 N59 C60 C61 0.3(15) . . . . ? Ru1 N59 C60 C61 176.1(8) . . . . ? C64 N59 C60 C66 177.2(9) . . . . ? Ru1 N59 C60 C66 -6.9(12) . . . . ? N59 C60 C61 C62 0.1(17) . . . . ? C66 C60 C61 C62 -176.6(11) . . . . ? C60 C61 C62 C63 0(2) . . . . ? C61 C62 C63 C64 -1(2) . . . . ? C60 N59 C64 C63 -0.9(16) . . . . ? Ru1 N59 C64 C63 -176.3(8) . . . . ? C62 C63 C64 N59 1.2(18) . . . . ? N71 Ru1 N65 C70 79.1(9) . . . . ? N59 Ru1 N65 C70 171.6(9) . . . . ? N77 Ru1 N65 C70 142(3) . . . . ? N6 Ru1 N65 C70 -93.9(8) . . . . ? N3 Ru1 N65 C70 -14.3(9) . . . . ? N71 Ru1 N65 C66 -102.2(7) . . . . ? N59 Ru1 N65 C66 -9.6(7) . . . . ? N77 Ru1 N65 C66 -39(3) . . . . ? N6 Ru1 N65 C66 84.9(7) . . . . ? N3 Ru1 N65 C66 164.4(7) . . . . ? C70 N65 C66 C67 4.7(14) . . . . ? Ru1 N65 C66 C67 -174.2(8) . . . . ? C70 N65 C66 C60 -172.3(9) . . . . ? Ru1 N65 C66 C60 8.8(11) . . . . ? N59 C60 C66 C67 -178.2(10) . . . . ? C61 C60 C66 C67 -1.4(18) . . . . ? N59 C60 C66 N65 -1.2(13) . . . . ? C61 C60 C66 N65 175.6(10) . . . . ? N65 C66 C67 C68 -2.5(17) . . . . ? C60 C66 C67 C68 174.2(11) . . . . ? C66 C67 C68 C69 -1.1(18) . . . . ? C67 C68 C69 C70 2.3(18) . . . . ? C66 N65 C70 C69 -3.5(15) . . . . ? Ru1 N65 C70 C69 175.2(8) . . . . ? C68 C69 C70 N65 0.1(18) . . . . ? N59 Ru1 N71 C76 -88.1(8) . . . . ? N65 Ru1 N71 C76 -8.9(8) . . . . ? N77 Ru1 N71 C76 176.6(8) . . . . ? N6 Ru1 N71 C76 122(2) . . . . ? N3 Ru1 N71 C76 89.4(8) . . . . ? N59 Ru1 N71 C72 101.2(7) . . . . ? N65 Ru1 N71 C72 -179.7(6) . . . . ? N77 Ru1 N71 C72 5.9(6) . . . . ? N6 Ru1 N71 C72 -49(2) . . . . ? N3 Ru1 N71 C72 -81.3(7) . . . . ? C76 N71 C72 C73 1.6(14) . . . . ? Ru1 N71 C72 C73 173.1(8) . . . . ? C76 N71 C72 C78 -178.6(8) . . . . ? Ru1 N71 C72 C78 -7.1(11) . . . . ? N71 C72 C73 C74 -1.9(16) . . . . ? C78 C72 C73 C74 178.4(10) . . . . ? C72 C73 C74 C75 1.5(17) . . . . ? C73 C74 C75 C76 -0.8(17) . . . . ? C72 N71 C76 C75 -0.9(14) . . . . ? Ru1 N71 C76 C75 -171.3(7) . . . . ? C74 C75 C76 N71 0.5(16) . . . . ? N71 Ru1 N77 C82 175.4(8) . . . . ? N59 Ru1 N77 C82 82.4(8) . . . . ? N65 Ru1 N77 C82 112(3) . . . . ? N6 Ru1 N77 C82 -12.2(8) . . . . ? N3 Ru1 N77 C82 -91.9(8) . . . . ? N71 Ru1 N77 C78 -3.6(6) . . . . ? N59 Ru1 N77 C78 -96.6(7) . . . . ? N65 Ru1 N77 C78 -67(3) . . . . ? N6 Ru1 N77 C78 168.8(6) . . . . ? N3 Ru1 N77 C78 89.1(7) . . . . ? C82 N77 C78 C79 0.6(14) . . . . ? Ru1 N77 C78 C79 179.7(8) . . . . ? C82 N77 C78 C72 -178.2(9) . . . . ? Ru1 N77 C78 C72 0.9(11) . . . . ? N71 C72 C78 N77 4.1(13) . . . . ? C73 C72 C78 N77 -176.1(9) . . . . ? N71 C72 C78 C79 -174.7(9) . . . . ? C73 C72 C78 C79 5.1(16) . . . . ? N77 C78 C79 C80 -1.0(16) . . . . ? C72 C78 C79 C80 177.8(10) . . . . ? C78 C79 C80 C81 0.5(18) . . . . ? C79 C80 C81 C82 0.4(19) . . . . ? C78 N77 C82 C81 0.2(15) . . . . ? Ru1 N77 C82 C81 -178.7(8) . . . . ? C80 C81 C82 N77 -0.7(18) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 21.08 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.215 _refine_diff_density_min -0.654 _refine_diff_density_rms 0.098 #===END data_Ru-1/2NHSB(2) _database_code_depnum_ccdc_archive 'CCDC 291926' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C74 H68 N8 Ru, 2(F6 P)' _chemical_formula_sum 'C74 H68 F12 N8 P2 Ru' _chemical_formula_weight 1460.37 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_int_tables_number 2 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.277(2) _cell_length_b 17.707(2) _cell_length_c 18.273(2) _cell_angle_alpha 68.345(2) _cell_angle_beta 89.786(2) _cell_angle_gamma 78.094(2) _cell_volume 3894.4(9) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.245 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1500 _exptl_absorpt_coefficient_mu 0.315 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5982 _exptl_absorpt_correction_T_max 0.9969 _exptl_absorpt_process_details 'blessing, Acta Cryst. 1995(A51) 33-38' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.67780 _diffrn_source synchrotron _diffrn_source_type 'SRS Station 9.8' _diffrn_radiation_monochromator nickel111 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19935 _diffrn_reflns_av_R_equivalents 0.1161 _diffrn_reflns_av_sigmaI/netI 0.1523 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 19.86 _reflns_number_total 8129 _reflns_number_gt 4839 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.72(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 8129 _refine_ls_number_parameters 876 _refine_ls_number_restraints 1281 _refine_ls_R_factor_all 0.2485 _refine_ls_R_factor_gt 0.1962 _refine_ls_wR_factor_ref 0.5001 _refine_ls_wR_factor_gt 0.4741 _refine_ls_goodness_of_fit_ref 1.775 _refine_ls_restrained_S_all 1.660 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.80244(12) 0.28681(10) 0.97154(14) 0.0825(14) Uani 1 1 d U . . N1 N 1.0712(13) 0.2146(10) 0.8516(12) 0.076(5) Uani 1 1 d U . . C2 C 0.9893(19) 0.2131(14) 0.8926(15) 0.088(6) Uani 1 1 d U . . H2A H 0.9787 0.1594 0.9239 0.106 Uiso 1 1 calc R . . N3 N 0.9196(12) 0.2775(10) 0.8955(11) 0.077(5) Uani 1 1 d U . . C4 C 0.9360(15) 0.3517(13) 0.8507(14) 0.074(6) Uani 1 1 d U . . C5 C 0.8654(15) 0.4284(12) 0.8501(14) 0.069(5) Uani 1 1 d U . . N6 N 0.7920(11) 0.4114(11) 0.9046(10) 0.070(5) Uani 1 1 d U . . C7 C 0.7257(16) 0.4844(15) 0.9007(15) 0.080(6) Uani 1 1 d U . . H7A H 0.6776 0.4792 0.9399 0.096 Uiso 1 1 calc R . . N8 N 0.7217(12) 0.5578(10) 0.8505(11) 0.069(5) Uani 1 1 d U . . C9 C 0.8012(15) 0.5678(12) 0.8048(13) 0.068(5) Uani 1 1 d U . . C10 C 0.8744(13) 0.5049(12) 0.7976(13) 0.061(5) Uani 1 1 d U . . C11 C 0.9592(16) 0.5157(13) 0.7502(14) 0.076(6) Uani 1 1 d U . . C12 C 1.0335(15) 0.4431(12) 0.7512(13) 0.070(5) Uani 1 1 d U . . C13 C 1.0225(16) 0.3619(14) 0.8027(14) 0.075(5) Uani 1 1 d U . . C14 C 1.0891(17) 0.2884(13) 0.8045(14) 0.077(6) Uani 1 1 d U . . C15 C 1.1730(16) 0.2947(13) 0.7540(15) 0.075(6) Uani 1 1 d U . . C16 C 1.231(2) 0.2302(17) 0.7473(16) 0.099(7) Uani 1 1 d U . . H16A H 1.2145 0.1786 0.7787 0.119 Uiso 1 1 calc R . . C17 C 1.315(2) 0.2239(16) 0.7001(17) 0.103(7) Uani 1 1 d U . . C18 C 1.323(2) 0.3068(18) 0.6529(17) 0.109(8) Uani 1 1 d U . . H18A H 1.3718 0.3104 0.6141 0.130 Uiso 1 1 calc R . . C19 C 1.2730(16) 0.3812(14) 0.6543(15) 0.085(6) Uani 1 1 d U . . H19A H 1.2892 0.4330 0.6237 0.102 Uiso 1 1 calc R . . C20 C 1.1905(17) 0.3722(15) 0.7087(16) 0.089(6) Uani 1 1 d U . . C21 C 1.1253(13) 0.4504(11) 0.7116(13) 0.065(5) Uani 1 1 d U . . C22 C 1.1447(16) 0.5348(13) 0.6778(14) 0.076(6) Uani 1 1 d U . . C23 C 1.0698(15) 0.6025(11) 0.6733(13) 0.066(5) Uani 1 1 d U . . C24 C 0.9762(18) 0.5953(13) 0.7045(15) 0.085(6) Uani 1 1 d U . . C25 C 0.8841(17) 0.6657(14) 0.6950(16) 0.089(6) Uani 1 1 d U . . C26 C 0.8038(17) 0.6520(12) 0.7492(15) 0.080(6) Uani 1 1 d U . . C27 C 0.7172(17) 0.7231(14) 0.7355(16) 0.091(7) Uani 1 1 d U . . H27A H 0.6617 0.7149 0.7685 0.109 Uiso 1 1 calc R . . C28 C 0.7109(17) 0.8004(14) 0.6784(16) 0.088(6) Uani 1 1 d U . . C29 C 0.7900(19) 0.8087(15) 0.6282(16) 0.095(7) Uani 1 1 d U . . H29A H 0.7870 0.8604 0.5857 0.115 Uiso 1 1 calc R . . C30 C 0.8704(19) 0.7455(14) 0.6384(15) 0.091(7) Uani 1 1 d U . . H30A H 0.9233 0.7563 0.6034 0.110 Uiso 1 1 calc R . . C31 C 1.1003(17) 0.6865(14) 0.6527(17) 0.085(6) Uani 1 1 d U . . C32 C 1.1150(18) 0.7110(13) 0.7167(17) 0.089(7) Uani 1 1 d U . . H32A H 1.1073 0.6761 0.7693 0.107 Uiso 1 1 calc R . . C33 C 1.1417(19) 0.7893(14) 0.7004(17) 0.094(7) Uani 1 1 d U . . H33A H 1.1541 0.8056 0.7430 0.113 Uiso 1 1 calc R . . C34 C 1.150(2) 0.8413(17) 0.625(2) 0.106(7) Uani 1 1 d U . . C35 C 1.136(2) 0.8144(15) 0.5659(19) 0.103(7) Uani 1 1 d U . . H35A H 1.1459 0.8489 0.5137 0.124 Uiso 1 1 calc R . . C36 C 1.107(2) 0.7354(15) 0.5776(18) 0.102(8) Uani 1 1 d U . . H36A H 1.0938 0.7199 0.5346 0.122 Uiso 1 1 calc R . . C37 C 1.2511(16) 0.5485(14) 0.6583(16) 0.077(6) Uani 1 1 d U . . C38 C 1.2706(19) 0.5818(15) 0.5824(17) 0.091(7) Uani 1 1 d U . . H38A H 1.2189 0.5967 0.5406 0.109 Uiso 1 1 calc R . . C39 C 1.377(2) 0.5941(15) 0.5667(17) 0.095(7) Uani 1 1 d U . . H39A H 1.3915 0.6232 0.5140 0.114 Uiso 1 1 calc R . . C40 C 1.4584(19) 0.5637(16) 0.6279(17) 0.089(6) Uani 1 1 d U . . C41 C 1.4311(18) 0.5243(15) 0.7046(14) 0.082(6) Uani 1 1 d U . . H41A H 1.4838 0.5017 0.7467 0.099 Uiso 1 1 calc R . . C42 C 1.3308(16) 0.5164(13) 0.7227(14) 0.075(6) Uani 1 1 d U . . H42A H 1.3152 0.4906 0.7757 0.090 Uiso 1 1 calc R . . C43 C 1.377(2) 0.1484(16) 0.696(2) 0.123(9) Uani 1 1 d DU . . C44 C 1.344(3) 0.0693(17) 0.7441(19) 0.150(12) Uani 1 1 d DU . . H44A H 1.3531 0.0592 0.8004 0.225 Uiso 1 1 calc R . . H44B H 1.3871 0.0226 0.7338 0.225 Uiso 1 1 calc R . . H44C H 1.2718 0.0745 0.7292 0.225 Uiso 1 1 calc R . . C45 C 1.350(3) 0.142(2) 0.613(2) 0.166(14) Uani 1 1 d DU . . H45A H 1.3658 0.1895 0.5701 0.249 Uiso 1 1 calc R . . H45B H 1.2759 0.1431 0.6081 0.249 Uiso 1 1 calc R . . H45C H 1.3904 0.0901 0.6116 0.249 Uiso 1 1 calc R . . C46 C 1.474(3) 0.163(2) 0.672(3) 0.24(2) Uani 1 1 d DU . . H46A H 1.5129 0.1689 0.7140 0.357 Uiso 1 1 calc R . . H46B H 1.4642 0.2146 0.6245 0.357 Uiso 1 1 calc R . . H46C H 1.5121 0.1164 0.6592 0.357 Uiso 1 1 calc R . . C47 C 0.627(2) 0.8744(15) 0.679(2) 0.119(9) Uani 1 1 d U . . C48 C 0.551(3) 0.8537(17) 0.7386(19) 0.150(14) Uani 1 1 d U . . H48A H 0.5863 0.8337 0.7916 0.225 Uiso 1 1 calc R . . H48B H 0.5202 0.8102 0.7333 0.225 Uiso 1 1 calc R . . H48C H 0.4973 0.9036 0.7306 0.225 Uiso 1 1 calc R . . C49 C 0.672(3) 0.9456(17) 0.678(2) 0.173(15) Uani 1 1 d U . . H49A H 0.7091 0.9308 0.7299 0.259 Uiso 1 1 calc R . . H49B H 0.6169 0.9952 0.6680 0.259 Uiso 1 1 calc R . . H49C H 0.7208 0.9574 0.6371 0.259 Uiso 1 1 calc R . . C50 C 0.570(3) 0.908(2) 0.593(2) 0.175(16) Uani 1 1 d U . . H50A H 0.5361 0.8661 0.5875 0.263 Uiso 1 1 calc R . . H50B H 0.6211 0.9195 0.5531 0.263 Uiso 1 1 calc R . . H50C H 0.5188 0.9595 0.5841 0.263 Uiso 1 1 calc R . . C51 C 1.563(2) 0.5751(19) 0.612(2) 0.104(7) Uani 1 1 d U . . C52 C 1.549(3) 0.671(2) 0.571(3) 0.182(15) Uani 1 1 d U . . H52A H 1.4958 0.6928 0.5271 0.273 Uiso 1 1 calc R . . H52B H 1.6146 0.6844 0.5512 0.273 Uiso 1 1 calc R . . H52C H 1.5283 0.6973 0.6094 0.273 Uiso 1 1 calc R . . C53 C 1.598(2) 0.550(3) 0.549(2) 0.165(13) Uani 1 1 d U . . H53A H 1.6076 0.4894 0.5662 0.247 Uiso 1 1 calc R . . H53B H 1.6646 0.5654 0.5347 0.247 Uiso 1 1 calc R . . H53C H 1.5477 0.5777 0.5034 0.247 Uiso 1 1 calc R . . C54 C 1.639(3) 0.532(2) 0.677(2) 0.140(11) Uani 1 1 d U . . H54A H 1.6405 0.4717 0.6961 0.210 Uiso 1 1 calc R . . H54B H 1.6212 0.5517 0.7199 0.210 Uiso 1 1 calc R . . H54C H 1.7066 0.5413 0.6603 0.210 Uiso 1 1 calc R . . C55 C 1.181(3) 0.9207(18) 0.613(2) 0.134(9) Uani 1 1 d DU . . C56 C 1.113(3) 0.967(2) 0.656(3) 0.206(18) Uani 1 1 d DU . . H56A H 1.0434 0.9880 0.6293 0.309 Uiso 1 1 calc R . . H56B H 1.1415 1.0144 0.6553 0.309 Uiso 1 1 calc R . . H56C H 1.1106 0.9299 0.7105 0.309 Uiso 1 1 calc R . . C57 C 1.281(3) 0.901(3) 0.672(3) 0.24(2) Uani 1 1 d DU . . H57A H 1.3404 0.8696 0.6552 0.360 Uiso 1 1 calc R . . H57B H 1.2683 0.8688 0.7257 0.360 Uiso 1 1 calc R . . H57C H 1.2968 0.9539 0.6695 0.360 Uiso 1 1 calc R . . C58 C 1.239(4) 0.947(3) 0.548(3) 0.23(2) Uani 1 1 d DU . . H58A H 1.1950 0.9634 0.4994 0.345 Uiso 1 1 calc R . . H58B H 1.2967 0.9012 0.5512 0.345 Uiso 1 1 calc R . . H58C H 1.2654 0.9946 0.5483 0.345 Uiso 1 1 calc R . . N59 N 0.9230(12) 0.2715(11) 1.0505(11) 0.078(5) Uani 1 1 d U . . C60 C 0.9609(17) 0.1917(13) 1.0979(16) 0.080(6) Uani 1 1 d U . . C61 C 1.046(2) 0.1716(16) 1.1592(18) 0.111(8) Uani 1 1 d U . . H61A H 1.0716 0.1159 1.1948 0.133 Uiso 1 1 calc R . . C62 C 1.0843(18) 0.2344(14) 1.1628(16) 0.086(6) Uani 1 1 d U . . H62A H 1.1417 0.2236 1.1989 0.103 Uiso 1 1 calc R . . C63 C 1.0429(19) 0.3097(15) 1.1167(17) 0.096(7) Uani 1 1 d U . . H63A H 1.0678 0.3540 1.1222 0.115 Uiso 1 1 calc R . . C64 C 0.9614(15) 0.3292(13) 1.0581(15) 0.077(6) Uani 1 1 d U . . H64A H 0.9351 0.3855 1.0242 0.093 Uiso 1 1 calc R . . N65 N 0.8291(14) 0.1601(11) 1.0363(11) 0.073(5) Uani 1 1 d U . . C66 C 0.906(2) 0.1249(15) 1.0921(17) 0.092(7) Uani 1 1 d U . . C67 C 0.9377(18) 0.0418(13) 1.1383(15) 0.089(7) Uani 1 1 d U . . H67A H 0.9906 0.0204 1.1802 0.106 Uiso 1 1 calc R . . C68 C 0.883(2) -0.0081(13) 1.1163(16) 0.089(7) Uani 1 1 d U . . H68A H 0.9075 -0.0668 1.1384 0.107 Uiso 1 1 calc R . . C69 C 0.801(2) 0.0221(16) 1.0677(18) 0.111(8) Uani 1 1 d U . . H69A H 0.7581 -0.0117 1.0610 0.133 Uiso 1 1 calc R . . C70 C 0.782(2) 0.1060(15) 1.0265(17) 0.096(7) Uani 1 1 d U . . H70A H 0.7274 0.1280 0.9858 0.115 Uiso 1 1 calc R . . N71 N 0.6879(14) 0.3122(10) 1.0388(13) 0.079(5) Uani 1 1 d U . . C72 C 0.5852(19) 0.3212(14) 1.0094(19) 0.093(7) Uani 1 1 d U . . C73 C 0.4989(18) 0.3427(15) 1.0486(19) 0.093(7) Uani 1 1 d U . . H73A H 0.4305 0.3494 1.0283 0.112 Uiso 1 1 calc R . . C74 C 0.517(2) 0.3529(16) 1.113(2) 0.112(9) Uani 1 1 d U . . H74A H 0.4592 0.3672 1.1399 0.134 Uiso 1 1 calc R . . C75 C 0.618(2) 0.3442(15) 1.1474(18) 0.105(8) Uani 1 1 d U . . H75A H 0.6291 0.3538 1.1944 0.126 Uiso 1 1 calc R . . C76 C 0.7024(19) 0.3197(14) 1.1046(17) 0.084(6) Uani 1 1 d U . . H76A H 0.7713 0.3088 1.1263 0.101 Uiso 1 1 calc R . . C78 C 0.5822(18) 0.3122(15) 0.9387(19) 0.096(7) Uani 1 1 d U . . N77 N 0.6758(14) 0.2928(10) 0.9031(13) 0.079(5) Uani 1 1 d U . . C79 C 0.494(2) 0.3167(17) 0.896(2) 0.116(9) Uani 1 1 d U . . H79A H 0.4311 0.3221 0.9213 0.139 Uiso 1 1 calc R . . C80 C 0.486(3) 0.315(2) 0.828(3) 0.141(11) Uani 1 1 d U . . H80A H 0.4205 0.3257 0.8010 0.169 Uiso 1 1 calc R . . C81 C 0.586(3) 0.2934(19) 0.788(2) 0.146(10) Uani 1 1 d U . . H81A H 0.5866 0.2904 0.7375 0.175 Uiso 1 1 calc R . . C82 C 0.6782(19) 0.2791(15) 0.8371(19) 0.099(8) Uani 1 1 d U . . H82A H 0.7430 0.2589 0.8212 0.119 Uiso 1 1 calc R . . P10 P 0.8082(4) 0.5639(4) 0.0581(5) 0.090(2) Uani 1 1 d DU . . F11 F 0.7078(9) 0.5281(8) 0.0503(9) 0.110(5) Uani 1 1 d DU . . F12 F 0.8586(10) 0.4818(7) 0.1332(8) 0.103(4) Uani 1 1 d DU . . F13 F 0.7535(11) 0.6028(9) 0.1187(9) 0.111(5) Uani 1 1 d DU . . F14 F 0.7547(9) 0.6498(7) -0.0185(9) 0.102(4) Uani 1 1 d DU . . F15 F 0.8652(9) 0.5260(7) -0.0062(8) 0.099(4) Uani 1 1 d DU . . F16 F 0.9063(9) 0.6035(8) 0.0619(9) 0.106(4) Uani 1 1 d DU . . P20 P 0.7710(18) 0.0569(14) 0.8259(13) 0.318(10) Uani 1 1 d DU . . F21 F 0.698(3) -0.004(2) 0.818(2) 0.325(18) Uani 1 1 d DU . . F22 F 0.837(3) -0.0148(18) 0.9016(16) 0.287(15) Uani 1 1 d DU . . F23 F 0.699(3) 0.085(2) 0.886(2) 0.35(2) Uani 1 1 d DU . . F24 F 0.699(3) 0.133(2) 0.7472(19) 0.35(2) Uani 1 1 d DU . . F25 F 0.843(2) 0.0325(17) 0.7595(14) 0.229(11) Uani 1 1 d DU . . F26 F 0.843(2) 0.1206(15) 0.8274(15) 0.222(10) Uani 1 1 d DU . . 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 0.0435(14) 0.0580(15) 0.158(3) -0.0495(13) 0.0135(11) -0.0191(8) N1 0.058(10) 0.051(10) 0.128(14) -0.040(9) 0.017(10) -0.019(8) C2 0.080(15) 0.051(12) 0.129(17) -0.030(12) 0.021(13) -0.010(11) N3 0.054(10) 0.055(10) 0.137(14) -0.050(10) 0.010(10) -0.023(8) C4 0.043(10) 0.059(11) 0.129(15) -0.045(11) -0.013(11) -0.013(9) C5 0.041(10) 0.054(11) 0.116(14) -0.039(11) -0.019(11) -0.006(9) N6 0.027(8) 0.094(12) 0.098(12) -0.050(10) 0.012(8) -0.010(8) C7 0.047(11) 0.071(14) 0.123(16) -0.045(13) 0.015(11) 0.004(10) N8 0.041(9) 0.048(10) 0.110(13) -0.025(9) -0.003(9) -0.004(7) C9 0.037(10) 0.059(11) 0.112(14) -0.038(10) -0.002(10) -0.011(9) C10 0.035(10) 0.051(11) 0.112(14) -0.048(10) 0.011(10) -0.007(8) C11 0.058(12) 0.059(11) 0.122(15) -0.044(11) 0.006(11) -0.015(9) C12 0.056(11) 0.052(11) 0.115(14) -0.045(10) 0.002(11) -0.014(9) C13 0.054(11) 0.080(13) 0.111(14) -0.059(11) 0.008(11) -0.016(10) C14 0.072(12) 0.062(12) 0.104(14) -0.043(11) 0.001(11) -0.011(10) C15 0.054(11) 0.055(11) 0.127(15) -0.054(11) -0.002(11) 0.006(9) C16 0.085(15) 0.106(16) 0.139(18) -0.076(14) 0.009(14) -0.034(13) C17 0.088(14) 0.090(14) 0.150(17) -0.059(13) 0.045(13) -0.038(12) C18 0.096(16) 0.110(17) 0.134(18) -0.061(15) 0.033(14) -0.026(14) C19 0.063(13) 0.073(13) 0.143(17) -0.072(12) 0.029(12) -0.006(10) C20 0.054(12) 0.087(14) 0.139(16) -0.061(12) -0.016(12) -0.014(10) C21 0.034(10) 0.046(10) 0.127(14) -0.044(10) -0.007(10) -0.008(8) C22 0.057(11) 0.073(12) 0.115(14) -0.047(11) 0.013(11) -0.029(10) C23 0.048(11) 0.049(10) 0.120(14) -0.049(10) 0.014(10) -0.019(8) C24 0.080(13) 0.053(11) 0.130(15) -0.047(11) 0.027(12) -0.008(10) C25 0.061(12) 0.068(12) 0.141(16) -0.040(12) 0.016(12) -0.021(10) C26 0.066(12) 0.055(11) 0.124(15) -0.039(11) 0.014(11) -0.011(10) C27 0.056(12) 0.069(13) 0.142(18) -0.039(13) 0.023(12) -0.004(10) C28 0.054(12) 0.066(12) 0.141(17) -0.042(12) 0.005(12) -0.002(10) C29 0.078(15) 0.074(14) 0.125(17) -0.023(13) 0.032(14) -0.024(12) C30 0.074(14) 0.056(13) 0.127(17) -0.017(12) 0.009(13) -0.010(11) C31 0.069(12) 0.066(12) 0.106(16) -0.022(12) 0.030(12) -0.007(10) C32 0.079(14) 0.054(12) 0.123(18) -0.023(12) 0.001(13) -0.013(10) C33 0.104(16) 0.055(13) 0.130(18) -0.038(13) 0.013(14) -0.027(11) C34 0.110(16) 0.074(14) 0.141(19) -0.042(14) 0.012(15) -0.031(12) C35 0.103(16) 0.070(14) 0.136(19) -0.031(14) 0.013(15) -0.033(12) C36 0.103(16) 0.066(13) 0.119(18) -0.017(13) 0.033(14) -0.017(12) C37 0.052(11) 0.088(13) 0.104(15) -0.050(12) 0.037(11) -0.022(10) C38 0.074(14) 0.090(14) 0.115(17) -0.049(13) 0.008(14) -0.012(12) C39 0.088(15) 0.094(14) 0.128(17) -0.062(13) 0.013(14) -0.038(12) C40 0.071(13) 0.112(15) 0.118(16) -0.068(13) 0.026(13) -0.044(11) C41 0.076(14) 0.101(15) 0.081(15) -0.041(12) -0.005(12) -0.032(12) C42 0.060(12) 0.078(13) 0.104(15) -0.040(11) 0.000(12) -0.043(10) C43 0.100(18) 0.100(17) 0.19(2) -0.071(17) 0.053(17) -0.038(14) C44 0.16(3) 0.09(2) 0.20(3) -0.09(2) 0.01(2) 0.016(19) C45 0.17(3) 0.10(2) 0.21(3) -0.05(2) 0.02(3) -0.02(2) C46 0.15(3) 0.15(3) 0.39(5) -0.11(3) 0.09(3) 0.04(3) C47 0.103(17) 0.054(14) 0.17(2) -0.008(15) 0.016(17) -0.008(12) C48 0.14(3) 0.079(18) 0.16(3) 0.001(18) 0.05(2) 0.038(17) C49 0.22(3) 0.063(17) 0.23(3) -0.09(2) -0.04(3) 0.05(2) C50 0.13(3) 0.13(3) 0.20(3) 0.02(2) 0.01(3) -0.02(2) C51 0.108(17) 0.124(17) 0.136(19) -0.084(15) 0.036(16) -0.083(14) C52 0.16(3) 0.15(3) 0.28(4) -0.12(3) 0.06(3) -0.07(2) C53 0.080(19) 0.31(4) 0.18(3) -0.14(3) 0.046(19) -0.11(2) C54 0.11(2) 0.16(3) 0.17(3) -0.05(2) 0.03(2) -0.08(2) C55 0.15(2) 0.102(18) 0.17(2) -0.066(17) 0.025(19) -0.034(17) C56 0.27(4) 0.09(2) 0.29(4) -0.07(2) 0.03(4) -0.09(3) C57 0.24(4) 0.18(3) 0.28(4) -0.02(3) -0.02(4) -0.14(3) C58 0.27(4) 0.18(3) 0.26(4) -0.06(3) 0.04(4) -0.13(3) N59 0.044(9) 0.057(10) 0.126(14) -0.025(10) 0.018(9) -0.014(8) C60 0.066(12) 0.054(11) 0.141(16) -0.055(11) 0.038(12) -0.026(10) C61 0.087(16) 0.068(14) 0.17(2) -0.043(14) 0.006(15) 0.004(12) C62 0.065(13) 0.056(13) 0.138(17) -0.038(12) -0.002(13) -0.014(11) C63 0.073(14) 0.061(13) 0.17(2) -0.053(13) 0.009(14) -0.020(11) C64 0.037(11) 0.063(12) 0.139(17) -0.039(12) 0.001(11) -0.024(9) N65 0.064(11) 0.073(11) 0.101(13) -0.048(10) 0.011(10) -0.028(9) C66 0.069(13) 0.071(13) 0.135(17) -0.040(12) 0.023(13) -0.014(11) C67 0.076(14) 0.059(13) 0.125(17) -0.029(12) 0.020(13) -0.012(11) C68 0.095(15) 0.034(11) 0.150(19) -0.041(12) 0.016(14) -0.024(11) C69 0.102(17) 0.062(14) 0.15(2) -0.030(14) 0.024(16) -0.005(13) C70 0.087(15) 0.068(13) 0.149(18) -0.058(13) 0.010(14) -0.019(12) N71 0.063(11) 0.058(10) 0.099(14) -0.010(10) -0.001(11) -0.009(8) C72 0.064(13) 0.065(12) 0.133(18) -0.018(13) -0.002(14) -0.013(10) C73 0.039(12) 0.087(14) 0.14(2) -0.036(15) -0.002(14) -0.007(10) C74 0.071(15) 0.079(14) 0.14(2) 0.001(16) 0.020(16) 0.012(12) C75 0.095(16) 0.074(14) 0.134(18) -0.029(13) 0.020(15) -0.014(13) C76 0.065(13) 0.076(13) 0.113(18) -0.041(13) 0.010(14) -0.008(10) C78 0.051(12) 0.078(13) 0.137(18) -0.015(14) -0.018(14) -0.019(10) N77 0.068(12) 0.062(10) 0.109(15) -0.028(10) 0.001(11) -0.028(8) C79 0.086(16) 0.090(15) 0.17(2) -0.042(17) -0.022(18) -0.037(12) C80 0.099(18) 0.112(17) 0.21(3) -0.045(19) -0.05(2) -0.040(15) C81 0.124(19) 0.108(17) 0.20(2) -0.034(17) -0.038(19) -0.061(16) C82 0.062(13) 0.089(14) 0.15(2) -0.036(15) -0.016(14) -0.043(11) P10 0.052(3) 0.074(4) 0.157(7) -0.055(5) 0.013(4) -0.022(3) F11 0.058(8) 0.093(9) 0.187(14) -0.050(9) 0.002(8) -0.038(7) F12 0.085(9) 0.072(8) 0.139(11) -0.028(8) 0.004(8) -0.010(7) F13 0.092(10) 0.126(11) 0.141(12) -0.078(10) 0.022(9) -0.030(8) F14 0.054(7) 0.068(8) 0.178(13) -0.036(8) 0.005(8) -0.021(6) F15 0.057(7) 0.080(8) 0.174(13) -0.067(9) 0.009(8) -0.005(6) F16 0.069(8) 0.105(10) 0.153(12) -0.047(9) 0.022(8) -0.043(7) P20 0.311(13) 0.318(13) 0.323(13) -0.120(9) 0.021(9) -0.068(9) F21 0.33(2) 0.32(2) 0.335(19) -0.126(11) 0.018(10) -0.083(10) F22 0.288(17) 0.286(17) 0.285(17) -0.109(10) 0.025(9) -0.056(10) F23 0.35(2) 0.36(2) 0.35(2) -0.137(11) 0.030(10) -0.075(10) F24 0.35(2) 0.35(2) 0.35(2) -0.130(11) 0.019(10) -0.072(10) F25 0.226(14) 0.230(13) 0.235(13) -0.097(9) 0.013(9) -0.039(9) F26 0.221(13) 0.220(13) 0.235(13) -0.091(9) -0.008(9) -0.059(9) _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 N71 2.03(2) . ? Ru1 N77 2.060(19) . ? Ru1 N6 2.066(18) . ? Ru1 N59 2.066(18) . ? Ru1 N65 2.068(18) . ? Ru1 N3 2.104(18) . ? N1 C2 1.32(3) . ? N1 C14 1.34(3) . ? C2 N3 1.33(3) . ? C2 H2A 0.9500 . ? N3 C4 1.33(3) . ? C4 C13 1.44(3) . ? C4 C5 1.48(3) . ? C5 C10 1.37(3) . ? C5 N6 1.39(3) . ? N6 C7 1.38(3) . ? C7 N8 1.28(3) . ? C7 H7A 0.9500 . ? N8 C9 1.34(3) . ? C9 C10 1.37(3) . ? C9 C26 1.47(3) . ? C10 C11 1.42(3) . ? C11 C24 1.41(3) . ? C11 C12 1.44(3) . ? C12 C21 1.42(3) . ? C12 C13 1.43(3) . ? C13 C14 1.40(3) . ? C14 C15 1.44(3) . ? C15 C16 1.28(3) . ? C15 C20 1.38(3) . ? C16 C17 1.42(3) . ? C16 H16A 0.9500 . ? C17 C18 1.43(4) . ? C17 C43 1.45(3) . ? C18 C19 1.36(3) . ? C18 H18A 0.9500 . ? C19 C20 1.47(3) . ? C19 H19A 0.9500 . ? C20 C21 1.49(3) . ? C21 C22 1.47(3) . ? C22 C23 1.37(3) . ? C22 C37 1.50(3) . ? C23 C24 1.38(3) . ? C23 C31 1.53(3) . ? C24 C25 1.51(3) . ? C25 C30 1.38(3) . ? C25 C26 1.45(3) . ? C26 C27 1.46(3) . ? C27 C28 1.37(3) . ? C27 H27A 0.9500 . ? C28 C29 1.39(3) . ? C28 C47 1.53(4) . ? C29 C30 1.33(3) . ? C29 H29A 0.9500 . ? C30 H30A 0.9500 . ? C31 C36 1.34(3) . ? C31 C32 1.42(3) . ? C32 C33 1.43(3) . ? C32 H32A 0.9500 . ? C33 C34 1.36(3) . ? C33 H33A 0.9500 . ? C34 C35 1.36(4) . ? C34 C55 1.49(4) . ? C35 C36 1.47(3) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? C37 C38 1.34(3) . ? C37 C42 1.45(3) . ? C38 C39 1.49(3) . ? C38 H38A 0.9500 . ? C39 C40 1.43(3) . ? C39 H39A 0.9500 . ? C40 C41 1.40(3) . ? C40 C51 1.45(3) . ? C41 C42 1.39(3) . ? C41 H41A 0.9500 . ? C42 H42A 0.9500 . ? C43 C46 1.40(4) . ? C43 C44 1.50(3) . ? C43 C45 1.61(4) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.48(4) . ? C47 C49 1.50(4) . ? C47 C50 1.59(5) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C53 1.43(4) . ? C51 C54 1.43(4) . ? C51 C52 1.56(4) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C58 1.40(4) . ? C55 C56 1.50(3) . ? C55 C57 1.61(4) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? N59 C64 1.28(2) . ? N59 C60 1.34(3) . ? C60 C61 1.48(4) . ? C60 C66 1.55(3) . ? C61 C62 1.34(3) . ? C61 H61A 0.9500 . ? C62 C63 1.29(3) . ? C62 H62A 0.9500 . ? C63 C64 1.42(3) . ? C63 H63A 0.9500 . ? C64 H64A 0.9500 . ? N65 C70 1.31(3) . ? N65 C66 1.32(3) . ? C66 C67 1.37(3) . ? C67 C68 1.42(3) . ? C67 H67A 0.9500 . ? C68 C69 1.29(3) . ? C68 H68A 0.9500 . ? C69 C70 1.36(3) . ? C69 H69A 0.9500 . ? C70 H70A 0.9500 . ? N71 C76 1.28(3) . ? N71 C72 1.42(3) . ? C72 C78 1.36(4) . ? C72 C73 1.41(4) . ? C73 C74 1.28(4) . ? C73 H73A 0.9500 . ? C74 C75 1.44(4) . ? C74 H74A 0.9500 . ? C75 C76 1.44(3) . ? C75 H75A 0.9500 . ? C76 H76A 0.9500 . ? C78 C79 1.38(4) . ? C78 N77 1.44(3) . ? N77 C82 1.31(3) . ? C79 C80 1.27(4) . ? C79 H79A 0.9500 . ? C80 C81 1.55(5) . ? C80 H80A 0.9500 . ? C81 C82 1.44(4) . ? C81 H81A 0.9500 . ? C82 H82A 0.9500 . ? P10 F12 1.605(14) . ? P10 F13 1.605(15) . ? P10 F16 1.615(13) . ? P10 F11 1.618(12) . ? P10 F14 1.664(14) . ? P10 F15 1.664(14) . ? P20 F22 1.59(2) . ? P20 F23 1.61(2) . ? P20 F21 1.63(2) . ? P20 F26 1.632(19) . ? P20 F25 1.668(19) . ? P20 F24 1.69(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 N71 Ru1 N77 80.2(9) . . ? N71 Ru1 N6 92.8(6) . . ? N77 Ru1 N6 87.7(6) . . ? N71 Ru1 N59 95.9(8) . . ? N77 Ru1 N59 173.6(7) . . ? N6 Ru1 N59 97.5(6) . . ? N71 Ru1 N65 92.5(7) . . ? N77 Ru1 N65 96.1(7) . . ? N6 Ru1 N65 174.0(6) . . ? N59 Ru1 N65 79.0(7) . . ? N71 Ru1 N3 172.5(6) . . ? N77 Ru1 N3 100.4(8) . . ? N6 Ru1 N3 79.8(6) . . ? N59 Ru1 N3 84.2(7) . . ? N65 Ru1 N3 94.9(7) . . ? C2 N1 C14 119.1(18) . . ? N1 C2 N3 128(2) . . ? N1 C2 H2A 116.1 . . ? N3 C2 H2A 116.1 . . ? C4 N3 C2 114.7(19) . . ? C4 N3 Ru1 111.9(14) . . ? C2 N3 Ru1 132.3(16) . . ? N3 C4 C13 122.9(18) . . ? N3 C4 C5 120(2) . . ? C13 C4 C5 117.1(19) . . ? C10 C5 N6 127.3(17) . . ? C10 C5 C4 120(2) . . ? N6 C5 C4 112.2(18) . . ? C7 N6 C5 110.5(18) . . ? C7 N6 Ru1 134.0(15) . . ? C5 N6 Ru1 115.5(12) . . ? N8 C7 N6 127(2) . . ? N8 C7 H7A 116.3 . . ? N6 C7 H7A 116.3 . . ? C7 N8 C9 116.3(17) . . ? N8 C9 C10 125.3(19) . . ? N8 C9 C26 118.6(17) . . ? C10 C9 C26 115(2) . . ? C5 C10 C9 111.9(19) . . ? C5 C10 C11 122.4(17) . . ? C9 C10 C11 125.2(19) . . ? C24 C11 C10 122.2(18) . . ? C24 C11 C12 119(2) . . ? C10 C11 C12 119.1(18) . . ? C21 C12 C13 118.7(17) . . ? C21 C12 C11 121.3(18) . . ? C13 C12 C11 119(2) . . ? C14 C13 C12 123(2) . . ? C14 C13 C4 116(2) . . ? C12 C13 C4 121.0(18) . . ? N1 C14 C13 119(2) . . ? N1 C14 C15 122.1(19) . . ? C13 C14 C15 119(2) . . ? C16 C15 C20 118(2) . . ? C16 C15 C14 122(2) . . ? C20 C15 C14 119.8(19) . . ? C15 C16 C17 130(3) . . ? C15 C16 H16A 115.0 . . ? C17 C16 H16A 115.0 . . ? C16 C17 C18 107(2) . . ? C16 C17 C43 127(2) . . ? C18 C17 C43 126(2) . . ? C19 C18 C17 131(3) . . ? C19 C18 H18A 114.7 . . ? C17 C18 H18A 114.7 . . ? C18 C19 C20 112(2) . . ? C18 C19 H19A 124.0 . . ? C20 C19 H19A 124.0 . . ? C15 C20 C19 121(2) . . ? C15 C20 C21 122(2) . . ? C19 C20 C21 117(2) . . ? C12 C21 C22 115.8(16) . . ? C12 C21 C20 116.7(17) . . ? C22 C21 C20 127.5(19) . . ? C23 C22 C21 120.8(18) . . ? C23 C22 C37 117.5(18) . . ? C21 C22 C37 121.1(18) . . ? C22 C23 C24 122.5(18) . . ? C22 C23 C31 118.4(17) . . ? C24 C23 C31 117.2(17) . . ? C23 C24 C11 119.7(18) . . ? C23 C24 C25 127(2) . . ? C11 C24 C25 114(2) . . ? C30 C25 C26 116(2) . . ? C30 C25 C24 125(2) . . ? C26 C25 C24 120(2) . . ? C25 C26 C27 116(2) . . ? C25 C26 C9 121.0(18) . . ? C27 C26 C9 122(2) . . ? C28 C27 C26 124(2) . . ? C28 C27 H27A 117.9 . . ? C26 C27 H27A 117.9 . . ? C27 C28 C29 116(2) . . ? C27 C28 C47 120(2) . . ? C29 C28 C47 123(2) . . ? C30 C29 C28 121(2) . . ? C30 C29 H29A 119.4 . . ? C28 C29 H29A 119.4 . . ? C29 C30 C25 126(2) . . ? C29 C30 H30A 116.8 . . ? C25 C30 H30A 116.8 . . ? C36 C31 C32 122(2) . . ? C36 C31 C23 121(3) . . ? C32 C31 C23 116(2) . . ? C31 C32 C33 118(2) . . ? C31 C32 H32A 120.8 . . ? C33 C32 H32A 120.8 . . ? C34 C33 C32 122(3) . . ? C34 C33 H33A 119.2 . . ? C32 C33 H33A 119.2 . . ? C33 C34 C35 118(3) . . ? C33 C34 C55 118(3) . . ? C35 C34 C55 124(3) . . ? C34 C35 C36 124(3) . . ? C34 C35 H35A 117.9 . . ? C36 C35 H35A 117.9 . . ? C31 C36 C35 116(3) . . ? C31 C36 H36A 122.1 . . ? C35 C36 H36A 122.1 . . ? C38 C37 C42 123(2) . . ? C38 C37 C22 119(2) . . ? C42 C37 C22 118(2) . . ? C37 C38 C39 117(2) . . ? C37 C38 H38A 121.7 . . ? C39 C38 H38A 121.7 . . ? C40 C39 C38 122(2) . . ? C40 C39 H39A 118.8 . . ? C38 C39 H39A 118.8 . . ? C41 C40 C39 116(2) . . ? C41 C40 C51 122(3) . . ? C39 C40 C51 122(3) . . ? C42 C41 C40 124(2) . . ? C42 C41 H41A 118.2 . . ? C40 C41 H41A 118.2 . . ? C41 C42 C37 118(2) . . ? C41 C42 H42A 120.9 . . ? C37 C42 H42A 120.9 . . ? C46 C43 C17 109(2) . . ? C46 C43 C44 131(2) . . ? C17 C43 C44 116(2) . . ? C46 C43 C45 90(2) . . ? C17 C43 C45 110(3) . . ? C44 C43 C45 93(2) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C48 C47 C49 113(3) . . ? C48 C47 C28 116(2) . . ? C49 C47 C28 112(3) . . ? C48 C47 C50 110(3) . . ? C49 C47 C50 103(2) . . ? C28 C47 C50 102(3) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C53 C51 C54 107(3) . . ? C53 C51 C40 111(2) . . ? C54 C51 C40 116(3) . . ? C53 C51 C52 100(3) . . ? C54 C51 C52 118(3) . . ? C40 C51 C52 104(3) . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C51 C54 H54A 109.5 . . ? C51 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C51 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C58 C55 C34 114(3) . . ? C58 C55 C56 132(3) . . ? C34 C55 C56 110(3) . . ? C58 C55 C57 90(3) . . ? C34 C55 C57 109(3) . . ? C56 C55 C57 93(2) . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C55 C58 H58A 109.5 . . ? C55 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C55 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C64 N59 C60 120(2) . . ? C64 N59 Ru1 126.7(15) . . ? C60 N59 Ru1 113.6(15) . . ? N59 C60 C61 119.6(19) . . ? N59 C60 C66 118(2) . . ? C61 C60 C66 122(2) . . ? C62 C61 C60 118(2) . . ? C62 C61 H61A 121.0 . . ? C60 C61 H61A 121.0 . . ? C63 C62 C61 119(3) . . ? C63 C62 H62A 120.4 . . ? C61 C62 H62A 120.4 . . ? C62 C63 C64 123(2) . . ? C62 C63 H63A 118.6 . . ? C64 C63 H63A 118.6 . . ? N59 C64 C63 121(2) . . ? N59 C64 H64A 119.7 . . ? C63 C64 H64A 119.7 . . ? C70 N65 C66 113(2) . . ? C70 N65 Ru1 127.8(18) . . ? C66 N65 Ru1 119.4(14) . . ? N65 C66 C67 128(2) . . ? N65 C66 C60 110(2) . . ? C67 C66 C60 122(3) . . ? C66 C67 C68 112(2) . . ? C66 C67 H67A 123.9 . . ? C68 C67 H67A 123.9 . . ? C69 C68 C67 123(2) . . ? C69 C68 H68A 118.3 . . ? C67 C68 H68A 118.3 . . ? C68 C69 C70 115(3) . . ? C68 C69 H69A 122.3 . . ? C70 C69 H69A 122.3 . . ? N65 C70 C69 128(3) . . ? N65 C70 H70A 116.1 . . ? C69 C70 H70A 116.1 . . ? C76 N71 C72 119(2) . . ? C76 N71 Ru1 124.6(16) . . ? C72 N71 Ru1 116.4(19) . . ? C78 C72 C73 126(3) . . ? C78 C72 N71 112(2) . . ? C73 C72 N71 122(3) . . ? C74 C73 C72 117(3) . . ? C74 C73 H73A 121.5 . . ? C72 C73 H73A 121.5 . . ? C73 C74 C75 125(3) . . ? C73 C74 H74A 117.6 . . ? C75 C74 H74A 117.6 . . ? C74 C75 C76 114(3) . . ? C74 C75 H75A 122.8 . . ? C76 C75 H75A 122.8 . . ? N71 C76 C75 123(2) . . ? N71 C76 H76A 118.7 . . ? C75 C76 H76A 118.7 . . ? C72 C78 C79 125(3) . . ? C72 C78 N77 121(2) . . ? C79 C78 N77 114(3) . . ? C82 N77 C78 124(2) . . ? C82 N77 Ru1 125.9(17) . . ? C78 N77 Ru1 110.5(17) . . ? C80 C79 C78 127(4) . . ? C80 C79 H79A 116.3 . . ? C78 C79 H79A 116.3 . . ? C79 C80 C81 119(3) . . ? C79 C80 H80A 120.4 . . ? C81 C80 H80A 120.4 . . ? C82 C81 C80 112(3) . . ? C82 C81 H81A 123.8 . . ? C80 C81 H81A 123.8 . . ? N77 C82 C81 122(3) . . ? N77 C82 H82A 118.8 . . ? C81 C82 H82A 118.8 . . ? F12 P10 F13 87.8(8) . . ? F12 P10 F16 90.5(8) . . ? F13 P10 F16 90.0(8) . . ? F12 P10 F11 92.3(8) . . ? F13 P10 F11 90.4(8) . . ? F16 P10 F11 177.1(9) . . ? F12 P10 F14 178.9(8) . . ? F13 P10 F14 91.1(8) . . ? F16 P10 F14 89.6(7) . . ? F11 P10 F14 87.5(7) . . ? F12 P10 F15 93.4(7) . . ? F13 P10 F15 178.6(9) . . ? F16 P10 F15 89.3(7) . . ? F11 P10 F15 90.3(7) . . ? F14 P10 F15 87.7(7) . . ? F22 P20 F23 87.1(16) . . ? F22 P20 F21 92.3(17) . . ? F23 P20 F21 92.3(17) . . ? F22 P20 F26 90.8(16) . . ? F23 P20 F26 89.5(16) . . ? F21 P20 F26 176.5(19) . . ? F22 P20 F25 95.9(16) . . ? F23 P20 F25 176.9(19) . . ? F21 P20 F25 88.3(15) . . ? F26 P20 F25 89.7(14) . . ? F22 P20 F24 178.7(19) . . ? F23 P20 F24 91.6(17) . . ? F21 P20 F24 87.6(16) . . ? F26 P20 F24 89.3(15) . . ? F25 P20 F24 85.4(15) . . ? 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 C14 N1 C2 N3 -2(4) . . . . ? N1 C2 N3 C4 0(4) . . . . ? N1 C2 N3 Ru1 -167.0(18) . . . . ? N71 Ru1 N3 C4 -1(7) . . . . ? N77 Ru1 N3 C4 92.4(14) . . . . ? N6 Ru1 N3 C4 6.7(14) . . . . ? N59 Ru1 N3 C4 -92.1(14) . . . . ? N65 Ru1 N3 C4 -170.4(14) . . . . ? N71 Ru1 N3 C2 167(5) . . . . ? N77 Ru1 N3 C2 -100(2) . . . . ? N6 Ru1 N3 C2 174(2) . . . . ? N59 Ru1 N3 C2 76(2) . . . . ? N65 Ru1 N3 C2 -3(2) . . . . ? C2 N3 C4 C13 0(3) . . . . ? Ru1 N3 C4 C13 170.0(16) . . . . ? C2 N3 C4 C5 -178.5(19) . . . . ? Ru1 N3 C4 C5 -9(2) . . . . ? N3 C4 C5 C10 -172.3(18) . . . . ? C13 C4 C5 C10 9(3) . . . . ? N3 C4 C5 N6 5(3) . . . . ? C13 C4 C5 N6 -173.4(17) . . . . ? C10 C5 N6 C7 -1(3) . . . . ? C4 C5 N6 C7 -178.2(17) . . . . ? C10 C5 N6 Ru1 178.4(16) . . . . ? C4 C5 N6 Ru1 1(2) . . . . ? N71 Ru1 N6 C7 -6(2) . . . . ? N77 Ru1 N6 C7 74(2) . . . . ? N59 Ru1 N6 C7 -102(2) . . . . ? N65 Ru1 N6 C7 -156(6) . . . . ? N3 Ru1 N6 C7 175(2) . . . . ? N71 Ru1 N6 C5 174.9(14) . . . . ? N77 Ru1 N6 C5 -105.1(14) . . . . ? N59 Ru1 N6 C5 78.6(14) . . . . ? N65 Ru1 N6 C5 25(7) . . . . ? N3 Ru1 N6 C5 -4.1(13) . . . . ? C5 N6 C7 N8 7(3) . . . . ? Ru1 N6 C7 N8 -172.3(16) . . . . ? N6 C7 N8 C9 -12(3) . . . . ? C7 N8 C9 C10 13(3) . . . . ? C7 N8 C9 C26 -176(2) . . . . ? N6 C5 C10 C9 1(3) . . . . ? C4 C5 C10 C9 178.6(17) . . . . ? N6 C5 C10 C11 173.2(18) . . . . ? C4 C5 C10 C11 -10(3) . . . . ? N8 C9 C10 C5 -7(3) . . . . ? C26 C9 C10 C5 -178.7(17) . . . . ? N8 C9 C10 C11 -178.9(19) . . . . ? C26 C9 C10 C11 10(3) . . . . ? C5 C10 C11 C24 -171(2) . . . . ? C9 C10 C11 C24 0(3) . . . . ? C5 C10 C11 C12 6(3) . . . . ? C9 C10 C11 C12 177(2) . . . . ? C24 C11 C12 C21 4(3) . . . . ? C10 C11 C12 C21 -173.2(19) . . . . ? C24 C11 C12 C13 174(2) . . . . ? C10 C11 C12 C13 -3(3) . . . . ? C21 C12 C13 C14 -12(3) . . . . ? C11 C12 C13 C14 177(2) . . . . ? C21 C12 C13 C4 173.4(18) . . . . ? C11 C12 C13 C4 3(3) . . . . ? N3 C4 C13 C14 1(3) . . . . ? C5 C4 C13 C14 179.5(18) . . . . ? N3 C4 C13 C12 175.8(19) . . . . ? C5 C4 C13 C12 -6(3) . . . . ? C2 N1 C14 C13 3(3) . . . . ? C2 N1 C14 C15 -176(2) . . . . ? C12 C13 C14 N1 -177.0(19) . . . . ? C4 C13 C14 N1 -2(3) . . . . ? C12 C13 C14 C15 1(3) . . . . ? C4 C13 C14 C15 176.2(19) . . . . ? N1 C14 C15 C16 5(3) . . . . ? C13 C14 C15 C16 -173(2) . . . . ? N1 C14 C15 C20 -178(2) . . . . ? C13 C14 C15 C20 4(3) . . . . ? C20 C15 C16 C17 1(4) . . . . ? C14 C15 C16 C17 179(2) . . . . ? C15 C16 C17 C18 -4(4) . . . . ? C15 C16 C17 C43 179(3) . . . . ? C16 C17 C18 C19 7(4) . . . . ? C43 C17 C18 C19 -176(3) . . . . ? C17 C18 C19 C20 -7(4) . . . . ? C16 C15 C20 C19 0(3) . . . . ? C14 C15 C20 C19 -178(2) . . . . ? C16 C15 C20 C21 178(2) . . . . ? C14 C15 C20 C21 1(3) . . . . ? C18 C19 C20 C15 3(3) . . . . ? C18 C19 C20 C21 -176(2) . . . . ? C13 C12 C21 C22 -164.0(18) . . . . ? C11 C12 C21 C22 6(3) . . . . ? C13 C12 C21 C20 16(3) . . . . ? C11 C12 C21 C20 -173(2) . . . . ? C15 C20 C21 C12 -11(3) . . . . ? C19 C20 C21 C12 167.4(19) . . . . ? C15 C20 C21 C22 169(2) . . . . ? C19 C20 C21 C22 -12(3) . . . . ? C12 C21 C22 C23 -11(3) . . . . ? C20 C21 C22 C23 169(2) . . . . ? C12 C21 C22 C37 160(2) . . . . ? C20 C21 C22 C37 -20(3) . . . . ? C21 C22 C23 C24 5(3) . . . . ? C37 C22 C23 C24 -167(2) . . . . ? C21 C22 C23 C31 168(2) . . . . ? C37 C22 C23 C31 -3(3) . . . . ? C22 C23 C24 C11 7(4) . . . . ? C31 C23 C24 C11 -157(2) . . . . ? C22 C23 C24 C25 -173(2) . . . . ? C31 C23 C24 C25 23(4) . . . . ? C10 C11 C24 C23 166(2) . . . . ? C12 C11 C24 C23 -11(3) . . . . ? C10 C11 C24 C25 -14(3) . . . . ? C12 C11 C24 C25 169(2) . . . . ? C23 C24 C25 C30 16(4) . . . . ? C11 C24 C25 C30 -163(2) . . . . ? C23 C24 C25 C26 -162(2) . . . . ? C11 C24 C25 C26 19(3) . . . . ? C30 C25 C26 C27 2(3) . . . . ? C24 C25 C26 C27 -180(2) . . . . ? C30 C25 C26 C9 171(2) . . . . ? C24 C25 C26 C9 -10(3) . . . . ? N8 C9 C26 C25 -176(2) . . . . ? C10 C9 C26 C25 -4(3) . . . . ? N8 C9 C26 C27 -7(3) . . . . ? C10 C9 C26 C27 164(2) . . . . ? C25 C26 C27 C28 -3(4) . . . . ? C9 C26 C27 C28 -172(2) . . . . ? C26 C27 C28 C29 4(4) . . . . ? C26 C27 C28 C47 -169(3) . . . . ? C27 C28 C29 C30 -4(4) . . . . ? C47 C28 C29 C30 169(3) . . . . ? C28 C29 C30 C25 3(4) . . . . ? C26 C25 C30 C29 -2(4) . . . . ? C24 C25 C30 C29 180(3) . . . . ? C22 C23 C31 C36 83(3) . . . . ? C24 C23 C31 C36 -113(3) . . . . ? C22 C23 C31 C32 -101(3) . . . . ? C24 C23 C31 C32 64(3) . . . . ? C36 C31 C32 C33 -2(4) . . . . ? C23 C31 C32 C33 -178.9(19) . . . . ? C31 C32 C33 C34 2(4) . . . . ? C32 C33 C34 C35 -3(4) . . . . ? C32 C33 C34 C55 -178(2) . . . . ? C33 C34 C35 C36 4(4) . . . . ? C55 C34 C35 C36 179(3) . . . . ? C32 C31 C36 C35 3(4) . . . . ? C23 C31 C36 C35 179(2) . . . . ? C34 C35 C36 C31 -4(4) . . . . ? C23 C22 C37 C38 -78(3) . . . . ? C21 C22 C37 C38 111(3) . . . . ? C23 C22 C37 C42 109(2) . . . . ? C21 C22 C37 C42 -63(3) . . . . ? C42 C37 C38 C39 -7(3) . . . . ? C22 C37 C38 C39 179.9(19) . . . . ? C37 C38 C39 C40 7(3) . . . . ? C38 C39 C40 C41 -2(3) . . . . ? C38 C39 C40 C51 179(2) . . . . ? C39 C40 C41 C42 -2(3) . . . . ? C51 C40 C41 C42 176(2) . . . . ? C40 C41 C42 C37 2(3) . . . . ? C38 C37 C42 C41 3(3) . . . . ? C22 C37 C42 C41 176.1(19) . . . . ? C16 C17 C43 C46 -155(3) . . . . ? C18 C17 C43 C46 29(4) . . . . ? C16 C17 C43 C44 4(5) . . . . ? C18 C17 C43 C44 -172(3) . . . . ? C16 C17 C43 C45 108(3) . . . . ? C18 C17 C43 C45 -68(4) . . . . ? C27 C28 C47 C48 -6(4) . . . . ? C29 C28 C47 C48 -178(3) . . . . ? C27 C28 C47 C49 125(3) . . . . ? C29 C28 C47 C49 -47(4) . . . . ? C27 C28 C47 C50 -125(3) . . . . ? C29 C28 C47 C50 63(3) . . . . ? C41 C40 C51 C53 132(3) . . . . ? C39 C40 C51 C53 -50(4) . . . . ? C41 C40 C51 C54 10(4) . . . . ? C39 C40 C51 C54 -172(3) . . . . ? C41 C40 C51 C52 -121(3) . . . . ? C39 C40 C51 C52 57(3) . . . . ? C33 C34 C55 C58 147(3) . . . . ? C35 C34 C55 C58 -28(4) . . . . ? C33 C34 C55 C56 -52(4) . . . . ? C35 C34 C55 C56 133(3) . . . . ? C33 C34 C55 C57 49(4) . . . . ? C35 C34 C55 C57 -126(3) . . . . ? N71 Ru1 N59 C64 -83.7(19) . . . . ? N77 Ru1 N59 C64 -135(6) . . . . ? N6 Ru1 N59 C64 9.9(19) . . . . ? N65 Ru1 N59 C64 -175(2) . . . . ? N3 Ru1 N59 C64 88.8(19) . . . . ? N71 Ru1 N59 C60 95.4(14) . . . . ? N77 Ru1 N59 C60 44(7) . . . . ? N6 Ru1 N59 C60 -171.0(14) . . . . ? N65 Ru1 N59 C60 4.0(14) . . . . ? N3 Ru1 N59 C60 -92.2(14) . . . . ? C64 N59 C60 C61 1(3) . . . . ? Ru1 N59 C60 C61 -178.2(17) . . . . ? C64 N59 C60 C66 174(2) . . . . ? Ru1 N59 C60 C66 -5(2) . . . . ? N59 C60 C61 C62 -3(3) . . . . ? C66 C60 C61 C62 -176(2) . . . . ? C60 C61 C62 C63 4(4) . . . . ? C61 C62 C63 C64 -4(4) . . . . ? C60 N59 C64 C63 -1(3) . . . . ? Ru1 N59 C64 C63 178.3(16) . . . . ? C62 C63 C64 N59 2(4) . . . . ? N71 Ru1 N65 C70 86(2) . . . . ? N77 Ru1 N65 C70 6(2) . . . . ? N6 Ru1 N65 C70 -124(6) . . . . ? N59 Ru1 N65 C70 -179(2) . . . . ? N3 Ru1 N65 C70 -95(2) . . . . ? N71 Ru1 N65 C66 -98.4(18) . . . . ? N77 Ru1 N65 C66 -178.7(17) . . . . ? N6 Ru1 N65 C66 52(7) . . . . ? N59 Ru1 N65 C66 -2.8(17) . . . . ? N3 Ru1 N65 C66 80.3(17) . . . . ? C70 N65 C66 C67 0(4) . . . . ? Ru1 N65 C66 C67 -176.7(19) . . . . ? C70 N65 C66 C60 177.4(19) . . . . ? Ru1 N65 C66 C60 1(2) . . . . ? N59 C60 C66 N65 3(3) . . . . ? C61 C60 C66 N65 176(2) . . . . ? N59 C60 C66 C67 -179(2) . . . . ? C61 C60 C66 C67 -6(3) . . . . ? N65 C66 C67 C68 4(4) . . . . ? C60 C66 C67 C68 -173(2) . . . . ? C66 C67 C68 C69 -11(4) . . . . ? C67 C68 C69 C70 12(4) . . . . ? C66 N65 C70 C69 2(4) . . . . ? Ru1 N65 C70 C69 178(2) . . . . ? C68 C69 C70 N65 -8(4) . . . . ? N77 Ru1 N71 C76 179.4(19) . . . . ? N6 Ru1 N71 C76 -93.4(19) . . . . ? N59 Ru1 N71 C76 4.5(19) . . . . ? N65 Ru1 N71 C76 83.6(19) . . . . ? N3 Ru1 N71 C76 -86(6) . . . . ? N77 Ru1 N71 C72 -0.1(14) . . . . ? N6 Ru1 N71 C72 87.1(15) . . . . ? N59 Ru1 N71 C72 -175.0(14) . . . . ? N65 Ru1 N71 C72 -95.9(15) . . . . ? N3 Ru1 N71 C72 94(6) . . . . ? C76 N71 C72 C78 180(2) . . . . ? Ru1 N71 C72 C78 -1(3) . . . . ? C76 N71 C72 C73 4(3) . . . . ? Ru1 N71 C72 C73 -176.9(17) . . . . ? C78 C72 C73 C74 -176(3) . . . . ? N71 C72 C73 C74 -1(4) . . . . ? C72 C73 C74 C75 0(4) . . . . ? C73 C74 C75 C76 -2(4) . . . . ? C72 N71 C76 C75 -6(3) . . . . ? Ru1 N71 C76 C75 175.0(16) . . . . ? C74 C75 C76 N71 5(3) . . . . ? C73 C72 C78 C79 -5(4) . . . . ? N71 C72 C78 C79 179(2) . . . . ? C73 C72 C78 N77 178(2) . . . . ? N71 C72 C78 N77 2(3) . . . . ? C72 C78 N77 C82 176(2) . . . . ? C79 C78 N77 C82 -1(3) . . . . ? C72 C78 N77 Ru1 -2(3) . . . . ? C79 C78 N77 Ru1 -179.6(17) . . . . ? N71 Ru1 N77 C82 -177.3(19) . . . . ? N6 Ru1 N77 C82 89.5(19) . . . . ? N59 Ru1 N77 C82 -125(6) . . . . ? N65 Ru1 N77 C82 -85.9(19) . . . . ? N3 Ru1 N77 C82 10.3(19) . . . . ? N71 Ru1 N77 C78 1.1(13) . . . . ? N6 Ru1 N77 C78 -92.1(14) . . . . ? N59 Ru1 N77 C78 53(7) . . . . ? N65 Ru1 N77 C78 92.5(14) . . . . ? N3 Ru1 N77 C78 -171.3(13) . . . . ? C72 C78 C79 C80 175(3) . . . . ? N77 C78 C79 C80 -8(4) . . . . ? C78 C79 C80 C81 9(5) . . . . ? C79 C80 C81 C82 0(4) . . . . ? C78 N77 C82 C81 9(4) . . . . ? Ru1 N77 C82 C81 -172.9(17) . . . . ? C80 C81 C82 N77 -8(4) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 19.86 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.766 _refine_diff_density_min -0.910 _refine_diff_density_rms 0.267 #===END