# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_2 _database_code_depnum_ccdc_archive 'CCDC 897551' #TrackingRef 'total.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H27 Cl4 N5 O Ru, 2(C H Cl3)' _chemical_formula_sum 'C30 H29 Cl10 N5 O Ru' _chemical_formula_weight 931.15 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.029(2) _cell_length_b 10.7100(10) _cell_length_c 17.939(2) _cell_angle_alpha 82.687(7) _cell_angle_beta 87.155(10) _cell_angle_gamma 78.307(9) _cell_volume 1870.9(5) _cell_formula_units_Z 2 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 130 _cell_measurement_theta_min 3 _cell_measurement_theta_max 20 _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.653 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 932 _exptl_absorpt_coefficient_mu 1.167 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type marmux _diffrn_measurement_method '\p scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14011 _diffrn_reflns_av_R_equivalents 0.0211 _diffrn_reflns_av_sigmaI/netI 0.0501 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 27.67 _reflns_number_total 7900 _reflns_number_gt 7404 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'marmux - Micro-beam system, marresearch, 2010' _computing_cell_refinement 'automar, marresearch, 2010' _computing_data_reduction 'automar, marresearch, 2010' _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^)+(0.0196P)^2^+2.2120P] 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 0.0135(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 7900 _refine_ls_number_parameters 462 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0393 _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_ref 0.0949 _refine_ls_wR_factor_gt 0.0928 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_restrained_S_all 1.083 _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 0.39884(2) 0.217807(17) 0.373682(10) 0.02055(8) Uani 1 1 d . . . Cl1 Cl 0.26652(7) 0.43271(5) 0.34052(4) 0.02623(14) Uani 1 1 d . . . Cl2 Cl 0.26249(7) 0.20093(6) 0.48869(3) 0.02765(14) Uani 1 1 d . . . Cl3 Cl 0.92857(8) 0.93181(7) -0.07533(4) 0.03523(16) Uani 1 1 d . . . Cl4 Cl 0.47637(9) 1.17905(7) 0.05425(5) 0.04182(18) Uani 1 1 d . . . O1 O 0.7995(2) 0.2970(2) 0.24874(12) 0.0362(5) Uani 1 1 d . . . N1 N 0.5218(2) 0.31105(19) 0.43057(12) 0.0223(4) Uani 1 1 d . . . N2 N 0.6774(2) 0.4227(2) 0.44687(12) 0.0252(4) Uani 1 1 d . . . N3 N 0.9497(2) 0.3945(2) 0.29840(13) 0.0281(5) Uani 1 1 d . . . H3A H 0.9997 0.4537 0.2891 0.034 Uiso 1 1 calc R . . N4 N 0.9266(3) 0.6203(2) 0.09591(13) 0.0299(5) Uani 1 1 d . . . N5 N 0.9418(2) 0.5621(2) 0.16728(13) 0.0282(5) Uani 1 1 d . . . C1 C 0.6081(3) 0.3800(2) 0.39631(15) 0.0247(5) Uani 1 1 d . . . H1 H 0.6193 0.3969 0.3433 0.030 Uiso 1 1 calc R . . C2 C 0.6326(3) 0.3795(3) 0.51710(15) 0.0285(6) Uani 1 1 d . . . H2 H 0.6630 0.3946 0.5639 0.034 Uiso 1 1 calc R . . C3 C 0.5360(3) 0.3107(2) 0.50654(14) 0.0256(5) Uani 1 1 d . . . H3B H 0.4866 0.2692 0.5453 0.031 Uiso 1 1 calc R . . C4 C 0.7847(3) 0.4976(3) 0.43039(17) 0.0305(6) Uani 1 1 d . . . H4A H 0.7772 0.5604 0.4672 0.037 Uiso 1 1 calc R . . H4B H 0.7713 0.5463 0.3797 0.037 Uiso 1 1 calc R . . C5 C 0.9259(3) 0.4135(3) 0.43353(15) 0.0276(5) Uani 1 1 d . . . H5A H 0.9369 0.3621 0.4836 0.033 Uiso 1 1 calc R . . H5B H 0.9941 0.4693 0.4282 0.033 Uiso 1 1 calc R . . C6 C 0.9554(3) 0.3225(3) 0.37336(15) 0.0270(5) Uani 1 1 d . . . H6A H 1.0469 0.2675 0.3808 0.032 Uiso 1 1 calc R . . H6B H 0.8877 0.2662 0.3781 0.032 Uiso 1 1 calc R . . C7 C 0.8740(3) 0.3767(2) 0.24290(15) 0.0270(5) Uani 1 1 d . . . C8 C 0.8814(3) 0.4612(2) 0.17151(15) 0.0264(5) Uani 1 1 d . . . C9 C 0.8227(3) 0.4542(2) 0.10160(14) 0.0262(5) Uani 1 1 d . . . C10 C 0.7452(3) 0.3746(3) 0.07384(16) 0.0315(6) Uani 1 1 d . . . H10 H 0.7223 0.3026 0.1046 0.038 Uiso 1 1 calc R . . C11 C 0.7041(3) 0.4048(3) 0.00078(17) 0.0369(7) Uani 1 1 d . . . H11 H 0.6510 0.3530 -0.0187 0.044 Uiso 1 1 calc R . . C12 C 0.7382(3) 0.5103(3) -0.04629(17) 0.0358(6) Uani 1 1 d . . . H12 H 0.7079 0.5273 -0.0966 0.043 Uiso 1 1 calc R . . C13 C 0.8145(3) 0.5892(3) -0.02091(16) 0.0317(6) Uani 1 1 d . . . H13 H 0.8389 0.6597 -0.0525 0.038 Uiso 1 1 calc R . . C14 C 0.8541(3) 0.5596(2) 0.05428(15) 0.0267(5) Uani 1 1 d . . . C15 C 0.9669(3) 0.7436(3) 0.07368(17) 0.0333(6) Uani 1 1 d . . . H15A H 1.0172 0.7413 0.0248 0.040 Uiso 1 1 calc R . . H15B H 1.0287 0.7587 0.1115 0.040 Uiso 1 1 calc R . . C16 C 0.8441(3) 0.8527(3) 0.06691(16) 0.0298(6) Uani 1 1 d . . . C17 C 0.8189(3) 0.9422(3) 0.00323(15) 0.0288(6) Uani 1 1 d . . . C18 C 0.7067(3) 1.0431(3) -0.00081(16) 0.0314(6) Uani 1 1 d . . . H18 H 0.6921 1.1039 -0.0445 0.038 Uiso 1 1 calc R . . C19 C 0.6169(3) 1.0530(3) 0.06011(17) 0.0335(6) Uani 1 1 d . . . C20 C 0.6358(4) 0.9654(3) 0.12378(19) 0.0400(7) Uani 1 1 d . . . H20 H 0.5722 0.9724 0.1648 0.048 Uiso 1 1 calc R . . C21 C 0.7496(4) 0.8665(3) 0.12663(18) 0.0379(7) Uani 1 1 d . . . H21 H 0.7636 0.8064 0.1706 0.045 Uiso 1 1 calc R . . C22 C 0.5525(3) 0.0437(3) 0.36920(17) 0.0359(7) Uani 1 1 d . . . H22 H 0.6231 0.0027 0.4026 0.043 Uiso 1 1 calc R . . C23 C 0.4230(4) 0.0125(2) 0.37804(17) 0.0368(7) Uani 1 1 d . . . H23 H 0.4046 -0.0474 0.4191 0.044 Uiso 1 1 calc R . . C24 C 0.3190(3) 0.0696(3) 0.32619(16) 0.0329(6) Uani 1 1 d . . . H24 H 0.2328 0.0454 0.3320 0.040 Uiso 1 1 calc R . . C25 C 0.3423(3) 0.1608(3) 0.26698(15) 0.0294(6) Uani 1 1 d . . . C26 C 0.4730(3) 0.1963(3) 0.25950(14) 0.0279(5) Uani 1 1 d . . . H26 H 0.4896 0.2603 0.2204 0.033 Uiso 1 1 calc R . . C27 C 0.5763(3) 0.1374(3) 0.30945(17) 0.0304(6) Uani 1 1 d . . . H27 H 0.6632 0.1603 0.3033 0.036 Uiso 1 1 calc R . . C28 C 0.2305(4) 0.2257(4) 0.21395(18) 0.0442(8) Uani 1 1 d . . . H28A H 0.2462 0.1894 0.1661 0.066 Uiso 1 1 calc R . . H28B H 0.2300 0.3180 0.2052 0.066 Uiso 1 1 calc R . . H28C H 0.1425 0.2120 0.2360 0.066 Uiso 1 1 calc R . . C29 C 0.5816(3) 1.3288(3) -0.23958(17) 0.0374(7) Uani 1 1 d . . . H29 H 0.6296 1.3879 -0.2735 0.045 Uiso 1 1 calc R . . Cl5 Cl 0.46990(11) 1.27118(9) -0.29324(5) 0.0540(2) Uani 1 1 d . . . Cl6 Cl 0.48949(11) 1.41426(11) -0.17056(6) 0.0590(3) Uani 1 1 d . . . Cl7 Cl 0.70369(11) 1.19836(11) -0.19944(6) 0.0643(3) Uani 1 1 d . . . C30 C 1.0418(14) 0.1403(14) 0.6441(6) 0.037(2) Uani 0.628(2) 1 d P A 1 H30 H 1.1140 0.1424 0.6038 0.045 Uiso 0.628(2) 1 calc PR A 1 Cl8 Cl 1.0696(6) -0.0091(5) 0.6954(3) 0.0429(7) Uani 0.628(2) 1 d P A 1 Cl9 Cl 1.04577(17) 0.26251(13) 0.70179(9) 0.0527(4) Uani 0.628(2) 1 d P A 1 Cl10 Cl 0.87874(16) 0.17400(15) 0.60161(9) 0.0544(5) Uani 0.628(2) 1 d P A 1 C31 C 1.024(2) 0.131(2) 0.6203(11) 0.047(4) Uani 0.372(2) 1 d P A 2 H31 H 1.1106 0.1451 0.5938 0.056 Uiso 0.372(2) 1 calc PR A 2 Cl11 Cl 1.0692(14) 0.0074(11) 0.6989(8) 0.082(3) Uani 0.372(2) 1 d P A 2 Cl12 Cl 0.9470(3) 0.2724(2) 0.64947(15) 0.0587(8) Uani 0.372(2) 1 d P A 2 Cl13 Cl 0.9292(4) 0.0762(3) 0.55681(18) 0.0713(10) Uani 0.372(2) 1 d P A 2 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 0.02289(14) 0.01803(11) 0.02082(11) -0.00192(7) -0.00262(7) -0.00402(8) Cl1 0.0271(4) 0.0203(3) 0.0312(3) -0.0009(2) -0.0069(2) -0.0042(2) Cl2 0.0294(4) 0.0282(3) 0.0249(3) -0.0009(2) 0.0007(2) -0.0065(2) Cl3 0.0388(4) 0.0406(4) 0.0279(3) -0.0021(3) 0.0013(3) -0.0133(3) Cl4 0.0390(5) 0.0342(4) 0.0530(5) -0.0114(3) -0.0007(3) -0.0053(3) O1 0.0429(14) 0.0386(11) 0.0315(10) 0.0011(8) -0.0068(9) -0.0205(10) N1 0.0214(12) 0.0226(10) 0.0228(10) -0.0034(8) -0.0040(8) -0.0029(8) N2 0.0226(13) 0.0258(10) 0.0289(11) -0.0084(8) -0.0030(8) -0.0053(8) N3 0.0288(14) 0.0320(11) 0.0248(11) -0.0013(9) -0.0014(9) -0.0102(9) N4 0.0354(14) 0.0267(11) 0.0278(11) 0.0008(9) -0.0031(9) -0.0085(9) N5 0.0290(14) 0.0289(11) 0.0262(11) -0.0006(9) -0.0025(9) -0.0060(9) C1 0.0243(15) 0.0254(12) 0.0253(12) -0.0061(9) -0.0028(9) -0.0047(10) C2 0.0272(16) 0.0343(13) 0.0236(12) -0.0059(10) -0.0044(10) -0.0028(11) C3 0.0260(15) 0.0291(12) 0.0210(12) -0.0033(9) -0.0038(9) -0.0032(10) C4 0.0288(16) 0.0273(13) 0.0377(15) -0.0088(11) -0.0020(11) -0.0077(11) C5 0.0247(15) 0.0325(13) 0.0270(13) -0.0034(10) -0.0047(10) -0.0082(10) C6 0.0251(15) 0.0291(13) 0.0257(13) -0.0007(10) -0.0045(10) -0.0034(10) C7 0.0290(16) 0.0252(12) 0.0260(13) -0.0027(10) -0.0017(10) -0.0037(10) C8 0.0256(15) 0.0262(12) 0.0275(13) -0.0025(10) -0.0009(10) -0.0056(10) C9 0.0273(15) 0.0257(12) 0.0242(12) -0.0029(10) -0.0013(10) -0.0020(10) C10 0.0332(17) 0.0291(13) 0.0330(14) -0.0048(11) -0.0011(11) -0.0073(11) C11 0.0427(19) 0.0343(15) 0.0361(16) -0.0065(12) -0.0084(13) -0.0101(13) C12 0.0419(19) 0.0375(15) 0.0270(14) -0.0017(11) -0.0086(12) -0.0051(13) C13 0.0365(17) 0.0296(13) 0.0274(13) 0.0001(10) -0.0027(11) -0.0045(11) C14 0.0290(15) 0.0259(12) 0.0246(12) -0.0037(10) 0.0001(10) -0.0036(10) C15 0.0342(17) 0.0307(14) 0.0361(15) 0.0033(11) -0.0012(11) -0.0135(12) C16 0.0325(17) 0.0276(13) 0.0314(14) -0.0013(10) -0.0007(11) -0.0125(11) C17 0.0347(17) 0.0276(13) 0.0275(13) -0.0045(10) -0.0029(11) -0.0129(11) C18 0.0401(18) 0.0269(13) 0.0306(14) -0.0039(10) -0.0033(11) -0.0137(11) C19 0.0378(18) 0.0262(13) 0.0391(16) -0.0073(11) -0.0018(12) -0.0102(12) C20 0.048(2) 0.0331(15) 0.0409(17) -0.0069(12) 0.0105(14) -0.0130(13) C21 0.046(2) 0.0319(14) 0.0348(16) 0.0021(12) 0.0044(13) -0.0093(13) C22 0.0356(18) 0.0249(13) 0.0410(16) -0.0099(11) -0.0088(12) 0.0141(11) C23 0.058(2) 0.0135(11) 0.0371(15) -0.0032(10) 0.0073(13) -0.0044(11) C24 0.0395(18) 0.0297(13) 0.0360(15) -0.0155(11) 0.0057(12) -0.0163(12) C25 0.0333(16) 0.0336(14) 0.0239(13) -0.0130(10) -0.0030(10) -0.0067(11) C26 0.0340(16) 0.0288(13) 0.0217(12) -0.0066(10) 0.0048(10) -0.0074(11) C27 0.0200(15) 0.0305(13) 0.0417(16) -0.0177(11) 0.0029(11) 0.0001(10) C28 0.038(2) 0.061(2) 0.0332(16) -0.0165(15) -0.0099(13) 0.0006(15) C29 0.0432(19) 0.0379(15) 0.0308(15) -0.0014(12) 0.0025(12) -0.0095(13) Cl5 0.0795(7) 0.0526(5) 0.0345(4) -0.0066(3) -0.0122(4) -0.0210(5) Cl6 0.0567(6) 0.0717(6) 0.0546(5) -0.0341(5) 0.0057(4) -0.0117(5) Cl7 0.0512(6) 0.0738(7) 0.0537(6) 0.0129(5) 0.0018(4) 0.0072(5) C30 0.026(4) 0.043(3) 0.042(5) 0.006(4) -0.004(3) -0.013(3) Cl8 0.0351(15) 0.0243(8) 0.0670(17) 0.0045(9) -0.0057(12) -0.0054(8) Cl9 0.0625(10) 0.0339(6) 0.0649(10) -0.0071(6) -0.0036(7) -0.0162(6) Cl10 0.0464(9) 0.0583(9) 0.0567(9) 0.0225(7) -0.0171(6) -0.0207(7) C31 0.034(8) 0.034(7) 0.063(13) 0.024(8) -0.002(8) -0.002(5) Cl11 0.055(4) 0.062(5) 0.111(7) 0.033(4) -0.005(4) 0.005(3) Cl12 0.077(2) 0.0361(12) 0.0549(15) 0.0010(10) 0.0177(13) -0.0004(11) Cl13 0.084(2) 0.0655(18) 0.0697(19) -0.0018(14) 0.0167(15) -0.0359(16) _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 N1 2.108(2) . ? Ru1 C23 2.154(3) . ? Ru1 C27 2.160(3) . ? Ru1 C26 2.168(3) . ? Ru1 C22 2.173(3) . ? Ru1 C24 2.194(3) . ? Ru1 C25 2.214(2) . ? Ru1 Cl2 2.4257(7) . ? Ru1 Cl1 2.4298(7) . ? Cl3 C17 1.745(3) . ? Cl4 C19 1.740(3) . ? O1 C7 1.236(3) . ? N1 C1 1.327(3) . ? N1 C3 1.377(3) . ? N2 C1 1.346(3) . ? N2 C2 1.372(3) . ? N2 C4 1.465(3) . ? N3 C7 1.336(3) . ? N3 C6 1.460(3) . ? N3 H3A 0.8800 . ? N4 N5 1.352(3) . ? N4 C14 1.370(3) . ? N4 C15 1.460(3) . ? N5 C8 1.335(3) . ? C1 H1 0.9500 . ? C2 C3 1.364(4) . ? C2 H2 0.9500 . ? C3 H3B 0.9500 . ? C4 C5 1.516(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.523(4) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.479(4) . ? C8 C9 1.428(4) . ? C9 C14 1.402(4) . ? C9 C10 1.413(4) . ? C10 C11 1.372(4) . ? C10 H10 0.9500 . ? C11 C12 1.411(4) . ? C11 H11 0.9500 . ? C12 C13 1.379(4) . ? C12 H12 0.9500 . ? C13 C14 1.404(4) . ? C13 H13 0.9500 . ? C15 C16 1.515(4) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.393(4) . ? C16 C21 1.397(4) . ? C17 C18 1.391(4) . ? C18 C19 1.382(4) . ? C18 H18 0.9500 . ? C19 C20 1.378(4) . ? C20 C21 1.388(5) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.402(5) . ? C22 C27 1.418(4) . ? C22 H22 0.9500 . ? C23 C24 1.421(5) . ? C23 H23 0.9500 . ? C24 C25 1.393(4) . ? C24 H24 0.9500 . ? C25 C26 1.432(4) . ? C25 C28 1.506(4) . ? C26 C27 1.400(4) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 Cl6 1.748(3) . ? C29 Cl5 1.761(3) . ? C29 Cl7 1.763(3) . ? C29 H29 1.0000 . ? C30 Cl8 1.718(15) . ? C30 Cl9 1.776(12) . ? C30 Cl10 1.789(11) . ? C30 H30 1.0000 . ? C31 Cl12 1.68(2) . ? C31 Cl13 1.748(17) . ? C31 Cl11 1.82(2) . ? C31 H31 1.0000 . ? 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 N1 Ru1 C23 124.56(11) . . ? N1 Ru1 C27 89.18(10) . . ? C23 Ru1 C27 68.48(12) . . ? N1 Ru1 C26 111.68(10) . . ? C23 Ru1 C26 80.97(11) . . ? C27 Ru1 C26 37.73(11) . . ? N1 Ru1 C22 94.73(10) . . ? C23 Ru1 C22 37.80(13) . . ? C27 Ru1 C22 38.21(12) . . ? C26 Ru1 C22 68.64(11) . . ? N1 Ru1 C24 162.39(10) . . ? C23 Ru1 C24 38.14(12) . . ? C27 Ru1 C24 80.42(11) . . ? C26 Ru1 C24 67.73(11) . . ? C22 Ru1 C24 68.35(12) . . ? N1 Ru1 C25 148.92(10) . . ? C23 Ru1 C25 68.07(11) . . ? C27 Ru1 C25 68.36(11) . . ? C26 Ru1 C25 38.12(11) . . ? C22 Ru1 C25 80.93(11) . . ? C24 Ru1 C25 36.84(11) . . ? N1 Ru1 Cl2 87.62(6) . . ? C23 Ru1 Cl2 87.06(8) . . ? C27 Ru1 Cl2 147.54(8) . . ? C26 Ru1 Cl2 160.66(8) . . ? C22 Ru1 Cl2 109.98(9) . . ? C24 Ru1 Cl2 93.54(8) . . ? C25 Ru1 Cl2 122.91(8) . . ? N1 Ru1 Cl1 84.61(6) . . ? C23 Ru1 Cl1 150.31(10) . . ? C27 Ru1 Cl1 122.84(8) . . ? C26 Ru1 Cl1 93.91(8) . . ? C22 Ru1 Cl1 161.01(9) . . ? C24 Ru1 Cl1 112.97(9) . . ? C25 Ru1 Cl1 89.85(8) . . ? Cl2 Ru1 Cl1 88.98(2) . . ? C1 N1 C3 106.3(2) . . ? C1 N1 Ru1 123.90(17) . . ? C3 N1 Ru1 129.70(18) . . ? C1 N2 C2 107.5(2) . . ? C1 N2 C4 126.5(2) . . ? C2 N2 C4 126.0(2) . . ? C7 N3 C6 124.6(2) . . ? C7 N3 H3A 117.7 . . ? C6 N3 H3A 117.7 . . ? N5 N4 C14 111.8(2) . . ? N5 N4 C15 120.8(2) . . ? C14 N4 C15 126.7(2) . . ? C8 N5 N4 106.1(2) . . ? N1 C1 N2 110.8(2) . . ? N1 C1 H1 124.6 . . ? N2 C1 H1 124.6 . . ? C3 C2 N2 106.5(2) . . ? C3 C2 H2 126.7 . . ? N2 C2 H2 126.7 . . ? C2 C3 N1 108.9(2) . . ? C2 C3 H3B 125.5 . . ? N1 C3 H3B 125.5 . . ? N2 C4 C5 112.2(2) . . ? N2 C4 H4A 109.2 . . ? C5 C4 H4A 109.2 . . ? N2 C4 H4B 109.2 . . ? C5 C4 H4B 109.2 . . ? H4A C4 H4B 107.9 . . ? C4 C5 C6 114.1(2) . . ? C4 C5 H5A 108.7 . . ? C6 C5 H5A 108.7 . . ? C4 C5 H5B 108.7 . . ? C6 C5 H5B 108.7 . . ? H5A C5 H5B 107.6 . . ? N3 C6 C5 110.7(2) . . ? N3 C6 H6A 109.5 . . ? C5 C6 H6A 109.5 . . ? N3 C6 H6B 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 108.1 . . ? O1 C7 N3 124.0(3) . . ? O1 C7 C8 120.0(2) . . ? N3 C7 C8 116.0(2) . . ? N5 C8 C9 111.2(2) . . ? N5 C8 C7 121.2(2) . . ? C9 C8 C7 127.5(2) . . ? C14 C9 C10 119.4(2) . . ? C14 C9 C8 104.1(2) . . ? C10 C9 C8 136.5(3) . . ? C11 C10 C9 117.6(3) . . ? C11 C10 H10 121.2 . . ? C9 C10 H10 121.2 . . ? C10 C11 C12 122.2(3) . . ? C10 C11 H11 118.9 . . ? C12 C11 H11 118.9 . . ? C13 C12 C11 121.5(3) . . ? C13 C12 H12 119.3 . . ? C11 C12 H12 119.3 . . ? C12 C13 C14 116.2(3) . . ? C12 C13 H13 121.9 . . ? C14 C13 H13 121.9 . . ? N4 C14 C9 106.8(2) . . ? N4 C14 C13 130.1(3) . . ? C9 C14 C13 123.1(2) . . ? N4 C15 C16 111.2(2) . . ? N4 C15 H15A 109.4 . . ? C16 C15 H15A 109.4 . . ? N4 C15 H15B 109.4 . . ? C16 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? C17 C16 C21 117.1(3) . . ? C17 C16 C15 123.3(3) . . ? C21 C16 C15 119.7(3) . . ? C18 C17 C16 122.0(3) . . ? C18 C17 Cl3 117.2(2) . . ? C16 C17 Cl3 120.8(2) . . ? C19 C18 C17 118.6(3) . . ? C19 C18 H18 120.7 . . ? C17 C18 H18 120.7 . . ? C20 C19 C18 121.6(3) . . ? C20 C19 Cl4 120.2(2) . . ? C18 C19 Cl4 118.2(2) . . ? C19 C20 C21 118.6(3) . . ? C19 C20 H20 120.7 . . ? C21 C20 H20 120.7 . . ? C20 C21 C16 122.1(3) . . ? C20 C21 H21 118.9 . . ? C16 C21 H21 118.9 . . ? C23 C22 C27 118.8(3) . . ? C23 C22 Ru1 70.39(16) . . ? C27 C22 Ru1 70.41(15) . . ? C23 C22 H22 120.6 . . ? C27 C22 H22 120.6 . . ? Ru1 C22 H22 131.2 . . ? C22 C23 C24 120.7(3) . . ? C22 C23 Ru1 71.81(15) . . ? C24 C23 Ru1 72.42(15) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? Ru1 C23 H23 128.3 . . ? C25 C24 C23 120.7(3) . . ? C25 C24 Ru1 72.39(15) . . ? C23 C24 Ru1 69.43(15) . . ? C25 C24 H24 119.7 . . ? C23 C24 H24 119.7 . . ? Ru1 C24 H24 131.4 . . ? C24 C25 C26 118.7(3) . . ? C24 C25 C28 120.8(3) . . ? C26 C25 C28 120.4(3) . . ? C24 C25 Ru1 70.77(15) . . ? C26 C25 Ru1 69.19(14) . . ? C28 C25 Ru1 129.7(2) . . ? C27 C26 C25 120.4(3) . . ? C27 C26 Ru1 70.81(15) . . ? C25 C26 Ru1 72.69(15) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? Ru1 C26 H26 129.1 . . ? C26 C27 C22 120.6(3) . . ? C26 C27 Ru1 71.45(15) . . ? C22 C27 Ru1 71.39(16) . . ? C26 C27 H27 119.7 . . ? C22 C27 H27 119.7 . . ? Ru1 C27 H27 130.0 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? Cl6 C29 Cl5 109.91(19) . . ? Cl6 C29 Cl7 111.38(17) . . ? Cl5 C29 Cl7 109.24(17) . . ? Cl6 C29 H29 108.8 . . ? Cl5 C29 H29 108.8 . . ? Cl7 C29 H29 108.8 . . ? Cl8 C30 Cl9 111.4(5) . . ? Cl8 C30 Cl10 110.4(7) . . ? Cl9 C30 Cl10 107.9(8) . . ? Cl8 C30 H30 109.0 . . ? Cl9 C30 H30 109.0 . . ? Cl10 C30 H30 109.0 . . ? Cl12 C31 Cl13 114.0(12) . . ? Cl12 C31 Cl11 111.8(12) . . ? Cl13 C31 Cl11 109.4(12) . . ? Cl12 C31 H31 107.1 . . ? Cl13 C31 H31 107.1 . . ? Cl11 C31 H31 107.1 . . ? 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 C23 Ru1 N1 C1 112.0(2) . . . . ? C27 Ru1 N1 C1 49.1(2) . . . . ? C26 Ru1 N1 C1 18.0(2) . . . . ? C22 Ru1 N1 C1 86.9(2) . . . . ? C24 Ru1 N1 C1 102.5(4) . . . . ? C25 Ru1 N1 C1 6.6(3) . . . . ? Cl2 Ru1 N1 C1 -163.3(2) . . . . ? Cl1 Ru1 N1 C1 -74.1(2) . . . . ? C23 Ru1 N1 C3 -64.9(3) . . . . ? C27 Ru1 N1 C3 -127.8(2) . . . . ? C26 Ru1 N1 C3 -158.9(2) . . . . ? C22 Ru1 N1 C3 -90.0(2) . . . . ? C24 Ru1 N1 C3 -74.4(4) . . . . ? C25 Ru1 N1 C3 -170.2(2) . . . . ? Cl2 Ru1 N1 C3 19.9(2) . . . . ? Cl1 Ru1 N1 C3 109.1(2) . . . . ? C14 N4 N5 C8 1.3(3) . . . . ? C15 N4 N5 C8 172.7(3) . . . . ? C3 N1 C1 N2 0.5(3) . . . . ? Ru1 N1 C1 N2 -177.01(16) . . . . ? C2 N2 C1 N1 -0.4(3) . . . . ? C4 N2 C1 N1 177.6(2) . . . . ? C1 N2 C2 C3 0.1(3) . . . . ? C4 N2 C2 C3 -177.9(2) . . . . ? N2 C2 C3 N1 0.2(3) . . . . ? C1 N1 C3 C2 -0.4(3) . . . . ? Ru1 N1 C3 C2 176.86(18) . . . . ? C1 N2 C4 C5 -95.0(3) . . . . ? C2 N2 C4 C5 82.5(3) . . . . ? N2 C4 C5 C6 65.3(3) . . . . ? C7 N3 C6 C5 -126.9(3) . . . . ? C4 C5 C6 N3 62.4(3) . . . . ? C6 N3 C7 O1 0.1(5) . . . . ? C6 N3 C7 C8 179.1(2) . . . . ? N4 N5 C8 C9 -1.1(3) . . . . ? N4 N5 C8 C7 -177.9(2) . . . . ? O1 C7 C8 N5 168.4(3) . . . . ? N3 C7 C8 N5 -10.6(4) . . . . ? O1 C7 C8 C9 -7.8(4) . . . . ? N3 C7 C8 C9 173.1(3) . . . . ? N5 C8 C9 C14 0.5(3) . . . . ? C7 C8 C9 C14 177.1(3) . . . . ? N5 C8 C9 C10 -177.6(3) . . . . ? C7 C8 C9 C10 -1.0(5) . . . . ? C14 C9 C10 C11 0.0(4) . . . . ? C8 C9 C10 C11 177.9(3) . . . . ? C9 C10 C11 C12 0.8(5) . . . . ? C10 C11 C12 C13 -0.3(5) . . . . ? C11 C12 C13 C14 -0.9(5) . . . . ? N5 N4 C14 C9 -1.0(3) . . . . ? C15 N4 C14 C9 -171.8(3) . . . . ? N5 N4 C14 C13 179.1(3) . . . . ? C15 N4 C14 C13 8.3(5) . . . . ? C10 C9 C14 N4 178.8(3) . . . . ? C8 C9 C14 N4 0.3(3) . . . . ? C10 C9 C14 C13 -1.3(4) . . . . ? C8 C9 C14 C13 -179.8(3) . . . . ? C12 C13 C14 N4 -178.4(3) . . . . ? C12 C13 C14 C9 1.7(4) . . . . ? N5 N4 C15 C16 -103.4(3) . . . . ? C14 N4 C15 C16 66.7(4) . . . . ? N4 C15 C16 C17 -127.6(3) . . . . ? N4 C15 C16 C21 52.3(4) . . . . ? C21 C16 C17 C18 1.4(4) . . . . ? C15 C16 C17 C18 -178.6(2) . . . . ? C21 C16 C17 Cl3 -178.6(2) . . . . ? C15 C16 C17 Cl3 1.3(4) . . . . ? C16 C17 C18 C19 -0.9(4) . . . . ? Cl3 C17 C18 C19 179.1(2) . . . . ? C17 C18 C19 C20 -0.5(4) . . . . ? C17 C18 C19 Cl4 -179.6(2) . . . . ? C18 C19 C20 C21 1.3(5) . . . . ? Cl4 C19 C20 C21 -179.6(2) . . . . ? C19 C20 C21 C16 -0.7(5) . . . . ? C17 C16 C21 C20 -0.6(4) . . . . ? C15 C16 C21 C20 179.4(3) . . . . ? N1 Ru1 C22 C23 145.29(18) . . . . ? C27 Ru1 C22 C23 -132.1(3) . . . . ? C26 Ru1 C22 C23 -103.26(19) . . . . ? C24 Ru1 C22 C23 -29.67(18) . . . . ? C25 Ru1 C22 C23 -65.72(19) . . . . ? Cl2 Ru1 C22 C23 56.11(18) . . . . ? Cl1 Ru1 C22 C23 -127.5(3) . . . . ? N1 Ru1 C22 C27 -82.63(17) . . . . ? C23 Ru1 C22 C27 132.1(3) . . . . ? C26 Ru1 C22 C27 28.82(16) . . . . ? C24 Ru1 C22 C27 102.41(18) . . . . ? C25 Ru1 C22 C27 66.36(17) . . . . ? Cl2 Ru1 C22 C27 -171.81(14) . . . . ? Cl1 Ru1 C22 C27 4.5(4) . . . . ? C27 C22 C23 C24 2.7(4) . . . . ? Ru1 C22 C23 C24 55.6(2) . . . . ? C27 C22 C23 Ru1 -53.0(2) . . . . ? N1 Ru1 C23 C22 -43.6(2) . . . . ? C27 Ru1 C23 C22 29.57(17) . . . . ? C26 Ru1 C23 C22 66.62(18) . . . . ? C24 Ru1 C23 C22 131.8(3) . . . . ? C25 Ru1 C23 C22 104.0(2) . . . . ? Cl2 Ru1 C23 C22 -128.63(17) . . . . ? Cl1 Ru1 C23 C22 148.60(16) . . . . ? N1 Ru1 C23 C24 -175.40(15) . . . . ? C27 Ru1 C23 C24 -102.28(19) . . . . ? C26 Ru1 C23 C24 -65.23(18) . . . . ? C22 Ru1 C23 C24 -131.8(3) . . . . ? C25 Ru1 C23 C24 -27.86(17) . . . . ? Cl2 Ru1 C23 C24 99.52(17) . . . . ? Cl1 Ru1 C23 C24 16.8(3) . . . . ? C22 C23 C24 C25 -2.1(4) . . . . ? Ru1 C23 C24 C25 53.2(2) . . . . ? C22 C23 C24 Ru1 -55.4(2) . . . . ? N1 Ru1 C24 C25 -121.1(3) . . . . ? C23 Ru1 C24 C25 -133.7(3) . . . . ? C27 Ru1 C24 C25 -66.51(18) . . . . ? C26 Ru1 C24 C25 -29.41(17) . . . . ? C22 Ru1 C24 C25 -104.3(2) . . . . ? Cl2 Ru1 C24 C25 145.61(17) . . . . ? Cl1 Ru1 C24 C25 55.22(18) . . . . ? N1 Ru1 C24 C23 12.6(4) . . . . ? C27 Ru1 C24 C23 67.20(19) . . . . ? C26 Ru1 C24 C23 104.3(2) . . . . ? C22 Ru1 C24 C23 29.42(18) . . . . ? C25 Ru1 C24 C23 133.7(3) . . . . ? Cl2 Ru1 C24 C23 -80.68(17) . . . . ? Cl1 Ru1 C24 C23 -171.08(15) . . . . ? C23 C24 C25 C26 -0.2(4) . . . . ? Ru1 C24 C25 C26 51.7(2) . . . . ? C23 C24 C25 C28 -177.3(3) . . . . ? Ru1 C24 C25 C28 -125.4(3) . . . . ? C23 C24 C25 Ru1 -51.9(2) . . . . ? N1 Ru1 C25 C24 149.87(19) . . . . ? C23 Ru1 C25 C24 28.77(18) . . . . ? C27 Ru1 C25 C24 103.4(2) . . . . ? C26 Ru1 C25 C24 132.6(3) . . . . ? C22 Ru1 C25 C24 65.80(19) . . . . ? Cl2 Ru1 C25 C24 -42.2(2) . . . . ? Cl1 Ru1 C25 C24 -130.87(17) . . . . ? N1 Ru1 C25 C26 17.3(3) . . . . ? C23 Ru1 C25 C26 -103.83(19) . . . . ? C27 Ru1 C25 C26 -29.24(16) . . . . ? C22 Ru1 C25 C26 -66.80(18) . . . . ? C24 Ru1 C25 C26 -132.6(3) . . . . ? Cl2 Ru1 C25 C26 -174.78(13) . . . . ? Cl1 Ru1 C25 C26 96.53(15) . . . . ? N1 Ru1 C25 C28 -95.6(3) . . . . ? C23 Ru1 C25 C28 143.3(3) . . . . ? C27 Ru1 C25 C28 -142.1(3) . . . . ? C26 Ru1 C25 C28 -112.9(3) . . . . ? C22 Ru1 C25 C28 -179.7(3) . . . . ? C24 Ru1 C25 C28 114.5(4) . . . . ? Cl2 Ru1 C25 C28 72.4(3) . . . . ? Cl1 Ru1 C25 C28 -16.3(3) . . . . ? C24 C25 C26 C27 2.0(4) . . . . ? C28 C25 C26 C27 179.1(2) . . . . ? Ru1 C25 C26 C27 54.4(2) . . . . ? C24 C25 C26 Ru1 -52.4(2) . . . . ? C28 C25 C26 Ru1 124.7(2) . . . . ? N1 Ru1 C26 C27 57.39(17) . . . . ? C23 Ru1 C26 C27 -66.32(18) . . . . ? C22 Ru1 C26 C27 -29.16(17) . . . . ? C24 Ru1 C26 C27 -103.62(18) . . . . ? C25 Ru1 C26 C27 -132.1(2) . . . . ? Cl2 Ru1 C26 C27 -118.8(2) . . . . ? Cl1 Ru1 C26 C27 143.13(15) . . . . ? N1 Ru1 C26 C25 -170.51(15) . . . . ? C23 Ru1 C26 C25 65.79(18) . . . . ? C27 Ru1 C26 C25 132.1(2) . . . . ? C22 Ru1 C26 C25 102.95(18) . . . . ? C24 Ru1 C26 C25 28.49(16) . . . . ? Cl2 Ru1 C26 C25 13.3(3) . . . . ? Cl1 Ru1 C26 C25 -84.76(15) . . . . ? C25 C26 C27 C22 -1.4(4) . . . . ? Ru1 C26 C27 C22 53.9(2) . . . . ? C25 C26 C27 Ru1 -55.2(2) . . . . ? C23 C22 C27 C26 -1.0(4) . . . . ? Ru1 C22 C27 C26 -53.9(2) . . . . ? C23 C22 C27 Ru1 53.0(2) . . . . ? N1 Ru1 C27 C26 -128.48(16) . . . . ? C23 Ru1 C27 C26 103.53(18) . . . . ? C22 Ru1 C27 C26 132.8(2) . . . . ? C24 Ru1 C27 C26 65.80(17) . . . . ? C25 Ru1 C27 C26 29.52(16) . . . . ? Cl2 Ru1 C27 C26 147.25(14) . . . . ? Cl1 Ru1 C27 C26 -45.44(18) . . . . ? N1 Ru1 C27 C22 98.71(17) . . . . ? C23 Ru1 C27 C22 -29.28(18) . . . . ? C26 Ru1 C27 C22 -132.8(2) . . . . ? C24 Ru1 C27 C22 -67.01(18) . . . . ? C25 Ru1 C27 C22 -103.29(19) . . . . ? Cl2 Ru1 C27 C22 14.4(2) . . . . ? Cl1 Ru1 C27 C22 -178.25(14) . . . . ? _diffrn_measured_fraction_theta_max 0.906 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.925 _refine_diff_density_max 0.537 _refine_diff_density_min -0.661 _refine_diff_density_rms 0.087 _iucr_refine_instructions_details ; TITL DG28 in P-1 CELL 0.71073 10.0290 10.7100 17.9390 82.687 87.155 78.307 ZERR 2.00 0.0020 0.0010 0.0020 0.007 0.010 0.009 LATT 1 SFAC C H N O CL RU UNIT 60 58 10 2 20 2 REM ------------------------------------------------------------------------- REM Data measured on the marmux REM Crystal colour: yellow; Crystal habit: prismatic REM Mole 1 is the Ru(II) complex REM Mole 2 and 3 are CHCl3 solvent molecules (one is disordered) REM ------------------------------------------------------------------------- L.S. 10 ACTA 50 OMIT 0 1 1 OMIT -8 6 1 OMIT -2 0 1 OMIT 8 -2 17 OMIT 6 3 0 CONF SIZE 0.36 0.21 0.17 WPDB -2 BOND $H FMAP 2 PLAN 10 TEMP -133 WGHT 0.019600 2.212000 EXTI 0.013500 FVAR 0.26513 0.62798 MOLE 1 RU1 6 0.398836 0.217807 0.373682 11.00000 0.02289 0.01803 = 0.02082 -0.00192 -0.00262 -0.00402 CL1 5 0.266518 0.432713 0.340524 11.00000 0.02706 0.02028 = 0.03120 -0.00087 -0.00688 -0.00425 CL2 5 0.262490 0.200931 0.488689 11.00000 0.02940 0.02820 = 0.02492 -0.00089 0.00075 -0.00650 CL3 5 0.928567 0.931812 -0.075330 11.00000 0.03880 0.04062 = 0.02786 -0.00213 0.00125 -0.01332 CL4 5 0.476372 1.179046 0.054245 11.00000 0.03903 0.03420 = 0.05296 -0.01137 -0.00073 -0.00527 O1 4 0.799540 0.296968 0.248736 11.00000 0.04291 0.03859 = 0.03151 0.00111 -0.00680 -0.02054 N1 3 0.521824 0.311053 0.430569 11.00000 0.02142 0.02263 = 0.02282 -0.00344 -0.00401 -0.00295 N2 3 0.677386 0.422719 0.446866 11.00000 0.02260 0.02576 = 0.02893 -0.00840 -0.00297 -0.00527 N3 3 0.949745 0.394463 0.298403 11.00000 0.02884 0.03196 = 0.02478 -0.00126 -0.00141 -0.01017 AFIX 43 H3A 2 0.999702 0.453665 0.289111 11.00000 -1.20000 AFIX 0 N4 3 0.926600 0.620296 0.095915 11.00000 0.03538 0.02669 = 0.02776 0.00085 -0.00312 -0.00847 N5 3 0.941849 0.562110 0.167279 11.00000 0.02898 0.02895 = 0.02620 -0.00059 -0.00253 -0.00597 C1 1 0.608068 0.380002 0.396307 11.00000 0.02425 0.02545 = 0.02527 -0.00611 -0.00285 -0.00469 AFIX 43 H1 2 0.619341 0.396902 0.343332 11.00000 -1.20000 AFIX 0 C2 1 0.632634 0.379503 0.517095 11.00000 0.02721 0.03432 = 0.02359 -0.00588 -0.00443 -0.00281 AFIX 43 H2 2 0.662952 0.394558 0.563880 11.00000 -1.20000 AFIX 0 C3 1 0.536042 0.310667 0.506537 11.00000 0.02596 0.02911 = 0.02102 -0.00328 -0.00380 -0.00318 AFIX 43 H3B 2 0.486634 0.269213 0.545297 11.00000 -1.20000 AFIX 0 C4 1 0.784670 0.497640 0.430386 11.00000 0.02876 0.02729 = 0.03771 -0.00881 -0.00197 -0.00772 AFIX 23 H4A 2 0.777199 0.560379 0.467170 11.00000 -1.20000 H4B 2 0.771337 0.546327 0.379684 11.00000 -1.20000 AFIX 0 C5 1 0.925880 0.413467 0.433529 11.00000 0.02474 0.03246 = 0.02700 -0.00341 -0.00467 -0.00824 AFIX 23 H5A 2 0.936930 0.362116 0.483571 11.00000 -1.20000 H5B 2 0.994120 0.469312 0.428195 11.00000 -1.20000 AFIX 0 C6 1 0.955421 0.322545 0.373360 11.00000 0.02510 0.02912 = 0.02565 -0.00069 -0.00447 -0.00339 AFIX 23 H6A 2 1.046918 0.267501 0.380761 11.00000 -1.20000 H6B 2 0.887734 0.266161 0.378074 11.00000 -1.20000 AFIX 0 C7 1 0.874027 0.376727 0.242901 11.00000 0.02901 0.02517 = 0.02601 -0.00275 -0.00166 -0.00370 C8 1 0.881375 0.461224 0.171506 11.00000 0.02558 0.02621 = 0.02748 -0.00252 -0.00093 -0.00558 C9 1 0.822651 0.454235 0.101603 11.00000 0.02730 0.02571 = 0.02418 -0.00292 -0.00132 -0.00199 C10 1 0.745171 0.374563 0.073841 11.00000 0.03325 0.02905 = 0.03299 -0.00482 -0.00111 -0.00728 AFIX 43 H10 2 0.722306 0.302605 0.104644 11.00000 -1.20000 AFIX 0 C11 1 0.704099 0.404805 0.000785 11.00000 0.04275 0.03426 = 0.03608 -0.00648 -0.00844 -0.01006 AFIX 43 H11 2 0.650952 0.353006 -0.018746 11.00000 -1.20000 AFIX 0 C12 1 0.738200 0.510309 -0.046290 11.00000 0.04186 0.03754 = 0.02703 -0.00169 -0.00857 -0.00505 AFIX 43 H12 2 0.707911 0.527347 -0.096587 11.00000 -1.20000 AFIX 0 C13 1 0.814496 0.589209 -0.020915 11.00000 0.03654 0.02963 = 0.02741 0.00011 -0.00270 -0.00450 AFIX 43 H13 2 0.838857 0.659655 -0.052524 11.00000 -1.20000 AFIX 0 C14 1 0.854149 0.559560 0.054279 11.00000 0.02902 0.02591 = 0.02457 -0.00368 0.00006 -0.00356 C15 1 0.966930 0.743582 0.073684 11.00000 0.03424 0.03072 = 0.03607 0.00329 -0.00121 -0.01354 AFIX 23 H15A 2 1.017196 0.741252 0.024808 11.00000 -1.20000 H15B 2 1.028722 0.758670 0.111481 11.00000 -1.20000 AFIX 0 C16 1 0.844053 0.852704 0.066909 11.00000 0.03254 0.02761 = 0.03137 -0.00129 -0.00066 -0.01254 C17 1 0.818924 0.942221 0.003234 11.00000 0.03473 0.02765 = 0.02748 -0.00449 -0.00291 -0.01294 C18 1 0.706714 1.043137 -0.000809 11.00000 0.04012 0.02693 = 0.03062 -0.00388 -0.00330 -0.01368 AFIX 43 H18 2 0.692129 1.103928 -0.044502 11.00000 -1.20000 AFIX 0 C19 1 0.616920 1.053044 0.060106 11.00000 0.03783 0.02623 = 0.03914 -0.00729 -0.00184 -0.01016 C20 1 0.635771 0.965350 0.123776 11.00000 0.04768 0.03314 = 0.04092 -0.00694 0.01055 -0.01300 AFIX 43 H20 2 0.572247 0.972363 0.164849 11.00000 -1.20000 AFIX 0 C21 1 0.749555 0.866533 0.126632 11.00000 0.04558 0.03190 = 0.03476 0.00210 0.00440 -0.00935 AFIX 43 H21 2 0.763592 0.806384 0.170627 11.00000 -1.20000 AFIX 0 C22 1 0.552498 0.043679 0.369197 11.00000 0.03561 0.02488 = 0.04098 -0.00990 -0.00878 0.01414 AFIX 43 H22 2 0.623067 0.002747 0.402643 11.00000 -1.20000 AFIX 0 C23 1 0.423019 0.012515 0.378039 11.00000 0.05782 0.01352 = 0.03711 -0.00321 0.00725 -0.00439 AFIX 43 H23 2 0.404588 -0.047381 0.419100 11.00000 -1.20000 AFIX 0 C24 1 0.319037 0.069623 0.326194 11.00000 0.03949 0.02967 = 0.03601 -0.01547 0.00570 -0.01630 AFIX 43 H24 2 0.232755 0.045354 0.331977 11.00000 -1.20000 AFIX 0 C25 1 0.342316 0.160823 0.266977 11.00000 0.03335 0.03360 = 0.02392 -0.01300 -0.00295 -0.00669 C26 1 0.472950 0.196315 0.259499 11.00000 0.03399 0.02878 = 0.02173 -0.00661 0.00480 -0.00735 AFIX 43 H26 2 0.489582 0.260302 0.220367 11.00000 -1.20000 AFIX 0 C27 1 0.576298 0.137374 0.309453 11.00000 0.02000 0.03052 = 0.04168 -0.01768 0.00291 0.00014 AFIX 43 H27 2 0.663183 0.160350 0.303277 11.00000 -1.20000 AFIX 0 C28 1 0.230505 0.225714 0.213952 11.00000 0.03803 0.06076 = 0.03316 -0.01647 -0.00987 0.00055 AFIX 33 H28A 2 0.246233 0.189403 0.166077 11.00000 -1.50000 H28B 2 0.229983 0.318018 0.205225 11.00000 -1.50000 H28C 2 0.142524 0.211958 0.236039 11.00000 -1.50000 AFIX 0 MOLE 2 C29 1 0.581598 1.328778 -0.239578 11.00000 0.04316 0.03790 = 0.03080 -0.00143 0.00251 -0.00949 AFIX 13 H29 2 0.629580 1.387909 -0.273540 11.00000 -1.20000 AFIX 0 CL5 5 0.469903 1.271184 -0.293241 11.00000 0.07954 0.05264 = 0.03453 -0.00663 -0.01222 -0.02097 CL6 5 0.489494 1.414260 -0.170559 11.00000 0.05667 0.07170 = 0.05458 -0.03411 0.00571 -0.01168 CL7 5 0.703685 1.198356 -0.199441 11.00000 0.05123 0.07385 = 0.05368 0.01291 0.00179 0.00721 MOLE 3 PART 1 C30 1 1.041787 0.140287 0.644131 21.00000 0.02605 0.04345 = 0.04188 0.00635 -0.00425 -0.01301 AFIX 13 H30 2 1.114045 0.142417 0.603783 21.00000 -1.20000 AFIX 0 CL8 5 1.069578 -0.009111 0.695364 21.00000 0.03509 0.02426 = 0.06703 0.00452 -0.00569 -0.00544 CL9 5 1.045774 0.262509 0.701790 21.00000 0.06252 0.03395 = 0.06487 -0.00712 -0.00357 -0.01624 CL10 5 0.878744 0.174002 0.601612 21.00000 0.04642 0.05827 = 0.05668 0.02247 -0.01706 -0.02075 PART 2 C31 1 1.023788 0.131372 0.620346 -21.00000 0.03398 0.03355 = 0.06282 0.02359 -0.00248 -0.00211 AFIX 13 H31 2 1.110613 0.145067 0.593756 -21.00000 -1.20000 AFIX 0 CL11 5 1.069171 0.007369 0.698859 -21.00000 0.05522 0.06163 = 0.11103 0.03291 -0.00499 0.00537 CL12 5 0.947048 0.272379 0.649467 -21.00000 0.07660 0.03612 = 0.05495 0.00101 0.01774 -0.00038 CL13 5 0.929159 0.076172 0.556814 -21.00000 0.08401 0.06550 = 0.06974 -0.00180 0.01672 -0.03591 PART 0 MOLE 0 HKLF 4 REM DG28 in P-1 REM R1 = 0.0365 for 7404 Fo > 4sig(Fo) and 0.0393 for all 7900 data REM 462 parameters refined using 0 restraints END WGHT 0.0196 2.2120 REM Highest difference peak 0.537, deepest hole -0.661, 1-sigma level 0.087 Q1 1 0.7272 1.2638 -0.1921 11.00000 0.05 0.54 Q2 1 0.9953 0.2555 0.6782 11.00000 0.05 0.52 Q3 1 0.5436 0.1987 0.3751 11.00000 0.05 0.50 Q4 1 0.2557 0.2492 0.3735 11.00000 0.05 0.47 Q5 1 0.5316 1.2931 -0.3164 11.00000 0.05 0.44 Q6 1 0.3202 0.3344 0.3708 11.00000 0.05 0.42 Q7 1 0.4766 0.1012 0.3769 11.00000 0.05 0.39 Q8 1 0.5027 0.2587 0.3927 11.00000 0.05 0.39 Q9 1 0.7425 0.9833 -0.0061 11.00000 0.05 0.38 Q10 1 1.0053 0.0363 0.5821 11.00000 0.05 0.37 ; data_3 _database_code_depnum_ccdc_archive 'CCDC 897552' #TrackingRef 'total.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C31 H33 Cl4 N5 O Ru, 3(C H Cl3)' _chemical_formula_sum 'C34 H36 Cl13 N5 O Ru' _chemical_formula_weight 1092.60 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.4680(9) _cell_length_b 20.4319(15) _cell_length_c 21.6099(16) _cell_angle_alpha 90.501(8) _cell_angle_beta 105.712(8) _cell_angle_gamma 112.689(9) _cell_volume 6794.0(8) _cell_formula_units_Z 6 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 438 _cell_measurement_theta_min 3 _cell_measurement_theta_max 22 _exptl_crystal_description prismatic _exptl_crystal_colour orange _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.602 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3288 _exptl_absorpt_coefficient_mu 1.148 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6476 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_process_details 'SADABS 2008, Bruker AXS, 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 103178 _diffrn_reflns_av_R_equivalents 0.1045 _diffrn_reflns_av_sigmaI/netI 0.0973 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.00 _reflns_number_total 23373 _reflns_number_gt 15225 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)' _computing_data_reduction 'EvalCCD (Duisenberg & Schreurs, 1990-2000)' _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^)+(0.0125P)^2^+11.3958P] 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 23373 _refine_ls_number_parameters 1459 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.1202 _refine_ls_R_factor_gt 0.0622 _refine_ls_wR_factor_ref 0.0967 _refine_ls_wR_factor_gt 0.0817 _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_restrained_S_all 1.103 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.25841(3) 0.16824(2) 0.20894(2) 0.01118(10) Uani 1 1 d . . . Ru2 Ru 0.74292(3) 0.15769(2) 0.45166(2) 0.01147(11) Uani 1 1 d . . . Ru3 Ru 0.74950(3) 0.50763(2) 0.12780(2) 0.01299(11) Uani 1 1 d . . . Cl1 Cl 0.37235(8) 0.28520(6) 0.25874(7) 0.0150(3) Uani 1 1 d . . . Cl2 Cl 0.33308(8) 0.16694(6) 0.12900(6) 0.0145(3) Uani 1 1 d . . . Cl3 Cl 0.50908(10) 0.52690(7) 0.70466(8) 0.0303(4) Uani 1 1 d . . . Cl4 Cl 0.35285(11) 0.27636(7) 0.78962(7) 0.0327(4) Uani 1 1 d . . . Cl5 Cl 0.62789(8) 0.04060(6) 0.40458(7) 0.0158(3) Uani 1 1 d . . . Cl6 Cl 0.67290(8) 0.16367(6) 0.53345(7) 0.0154(3) Uani 1 1 d . . . Cl7 Cl 0.69454(10) 0.07578(7) -0.12096(7) 0.0285(4) Uani 1 1 d . . . Cl8 Cl 0.47502(10) -0.16063(8) -0.05260(8) 0.0379(4) Uani 1 1 d . . . Cl9 Cl 0.64548(8) 0.38790(6) 0.07566(7) 0.0157(3) Uani 1 1 d . . . Cl10 Cl 0.66806(8) 0.49942(6) 0.20436(7) 0.0158(3) Uani 1 1 d . . . Cl11 Cl 0.69378(10) 0.37566(7) -0.43807(8) 0.0311(4) Uani 1 1 d . . . Cl12 Cl 0.48836(10) 0.13872(7) -0.36197(8) 0.0343(4) Uani 1 1 d . . . O1 O 0.1942(2) 0.06442(18) 0.38613(19) 0.0184(9) Uani 1 1 d . . . O2 O 0.8179(2) 0.27832(18) 0.28229(19) 0.0183(9) Uani 1 1 d . . . O3 O 0.8056(2) 0.60577(17) -0.05082(18) 0.0163(9) Uani 1 1 d . . . N1 N 0.3432(3) 0.1269(2) 0.2678(2) 0.0142(10) Uani 1 1 d . . . N2 N 0.4195(3) 0.1001(2) 0.3550(2) 0.0145(10) Uani 1 1 d . . . N3 N 0.2935(3) 0.0438(2) 0.4673(2) 0.0167(11) Uani 1 1 d . . . H3 H 0.3202 0.0521 0.5092 0.020 Uiso 1 1 calc R . . N4 N 0.2529(3) 0.1779(2) 0.5846(2) 0.0227(12) Uani 1 1 d . . . N5 N 0.2786(3) 0.1353(2) 0.5532(2) 0.0188(11) Uani 1 1 d . . . N6 N 0.6583(3) 0.1989(2) 0.3924(2) 0.0105(10) Uani 1 1 d . . . N7 N 0.5836(3) 0.2254(2) 0.3037(2) 0.0128(10) Uani 1 1 d . . . N8 N 0.7175(3) 0.2953(2) 0.1989(2) 0.0191(11) Uani 1 1 d . . . H8 H 0.6929 0.2869 0.1567 0.023 Uiso 1 1 calc R . . N9 N 0.7760(3) 0.1717(2) 0.0841(2) 0.0197(11) Uani 1 1 d . . . N10 N 0.7496(3) 0.2153(2) 0.1135(2) 0.0166(11) Uani 1 1 d . . . N11 N 0.6594(3) 0.5430(2) 0.0679(2) 0.0132(10) Uani 1 1 d . . . N12 N 0.5800(3) 0.5657(2) -0.0205(2) 0.0132(10) Uani 1 1 d . . . N13 N 0.7041(3) 0.6230(2) -0.1334(2) 0.0157(10) Uani 1 1 d . . . H13 H 0.6772 0.6136 -0.1753 0.019 Uiso 1 1 calc R . . N14 N 0.7444(3) 0.4857(2) -0.2473(2) 0.0213(11) Uani 1 1 d . . . N15 N 0.7213(3) 0.5315(2) -0.2173(2) 0.0190(11) Uani 1 1 d . . . C1 C 0.3737(3) 0.1397(2) 0.3313(3) 0.0124(12) Uani 1 1 d . . . H1 H 0.3649 0.1724 0.3572 0.015 Uiso 1 1 calc R . . C2 C 0.4167(4) 0.0594(3) 0.3022(3) 0.0189(14) Uani 1 1 d . . . H2 H 0.4431 0.0265 0.3033 0.023 Uiso 1 1 calc R . . C3 C 0.3691(3) 0.0756(2) 0.2487(3) 0.0148(13) Uani 1 1 d . . . H3A H 0.3557 0.0552 0.2054 0.018 Uiso 1 1 calc R . . C4 C 0.4579(4) 0.0964(3) 0.4241(3) 0.0175(13) Uani 1 1 d . . . H4A H 0.4524 0.1325 0.4515 0.021 Uiso 1 1 calc R . . H4B H 0.5205 0.1073 0.4327 0.021 Uiso 1 1 calc R . . C5 C 0.4113(3) 0.0216(3) 0.4409(3) 0.0186(13) Uani 1 1 d . . . H5A H 0.4223 -0.0132 0.4163 0.022 Uiso 1 1 calc R . . H5B H 0.4365 0.0206 0.4876 0.022 Uiso 1 1 calc R . . C6 C 0.3136(3) -0.0018(3) 0.4263(3) 0.0181(13) Uani 1 1 d . . . H6A H 0.2880 0.0010 0.3801 0.022 Uiso 1 1 calc R . . H6B H 0.2871 -0.0522 0.4342 0.022 Uiso 1 1 calc R . . C7 C 0.2369(4) 0.0731(2) 0.4439(3) 0.0155(13) Uani 1 1 d . . . C8 C 0.2268(3) 0.1189(2) 0.4923(3) 0.0135(12) Uani 1 1 d . . . C9 C 0.1655(3) 0.1512(3) 0.4824(3) 0.0150(13) Uani 1 1 d . . . C10 C 0.0988(3) 0.1536(2) 0.4311(3) 0.0185(13) Uani 1 1 d . . . H10 H 0.0840 0.1282 0.3896 0.022 Uiso 1 1 calc R . . C11 C 0.0543(4) 0.1939(3) 0.4418(3) 0.0262(15) Uani 1 1 d . . . H11 H 0.0092 0.1967 0.4070 0.031 Uiso 1 1 calc R . . C12 C 0.0752(4) 0.2312(3) 0.5041(3) 0.0288(16) Uani 1 1 d . . . H12 H 0.0432 0.2581 0.5099 0.035 Uiso 1 1 calc R . . C13 C 0.1392(4) 0.2296(3) 0.5556(3) 0.0223(14) Uani 1 1 d . . . H13A H 0.1524 0.2541 0.5972 0.027 Uiso 1 1 calc R . . C14 C 0.1853(4) 0.1891(3) 0.5436(3) 0.0204(14) Uani 1 1 d . . . C15 C 0.2975(4) 0.2059(3) 0.6524(3) 0.0268(15) Uani 1 1 d . . . H15A H 0.3354 0.1808 0.6705 0.032 Uiso 1 1 calc R . . H15B H 0.2538 0.1953 0.6762 0.032 Uiso 1 1 calc R . . C16 C 0.3526(4) 0.2864(3) 0.6639(3) 0.0203(13) Uani 1 1 d . . . C17 C 0.3789(4) 0.3254(3) 0.6156(3) 0.0255(14) Uani 1 1 d . . . H17 H 0.3632 0.3011 0.5735 0.031 Uiso 1 1 calc R . . C18 C 0.4273(4) 0.3988(3) 0.6268(3) 0.0284(15) Uani 1 1 d . . . H18 H 0.4443 0.4246 0.5930 0.034 Uiso 1 1 calc R . . C19 C 0.4506(4) 0.4338(3) 0.6894(3) 0.0219(14) Uani 1 1 d . . . C20 C 0.4277(4) 0.3971(3) 0.7391(3) 0.0228(14) Uani 1 1 d . . . H20 H 0.4445 0.4214 0.7814 0.027 Uiso 1 1 calc R . . C21 C 0.3791(4) 0.3233(3) 0.7260(3) 0.0194(13) Uani 1 1 d . . . C22 C 0.1631(3) 0.2080(3) 0.2262(3) 0.0156(13) Uani 1 1 d . . . C23 C 0.1663(3) 0.1525(2) 0.2646(3) 0.0152(13) Uani 1 1 d . . . H23 H 0.1758 0.1597 0.3100 0.018 Uiso 1 1 calc R . . C24 C 0.1553(3) 0.0861(3) 0.2342(3) 0.0158(13) Uani 1 1 d . . . H24 H 0.1591 0.0498 0.2606 0.019 Uiso 1 1 calc R . . C25 C 0.1390(3) 0.0711(3) 0.1663(3) 0.0148(12) Uani 1 1 d . . . C26 C 0.1390(3) 0.1290(3) 0.1296(3) 0.0150(12) Uani 1 1 d . . . H26 H 0.1320 0.1225 0.0845 0.018 Uiso 1 1 calc R . . C27 C 0.1490(3) 0.1961(3) 0.1581(3) 0.0145(12) Uani 1 1 d . . . H27 H 0.1464 0.2327 0.1319 0.017 Uiso 1 1 calc R . . C28 C 0.1749(4) 0.2792(3) 0.2566(3) 0.0239(15) Uani 1 1 d . . . H28A H 0.1179 0.2793 0.2535 0.036 Uiso 1 1 calc R . . H28B H 0.2054 0.3173 0.2338 0.036 Uiso 1 1 calc R . . H28C H 0.2092 0.2874 0.3023 0.036 Uiso 1 1 calc R . . C29 C 0.1262(4) -0.0019(3) 0.1372(3) 0.0223(14) Uani 1 1 d . . . H29 H 0.1709 -0.0161 0.1663 0.027 Uiso 1 1 calc R . . C30 C 0.1368(4) -0.0037(3) 0.0695(3) 0.0308(16) Uani 1 1 d . . . H30A H 0.0905 0.0059 0.0390 0.046 Uiso 1 1 calc R . . H30B H 0.1331 -0.0510 0.0559 0.046 Uiso 1 1 calc R . . H30C H 0.1934 0.0328 0.0701 0.046 Uiso 1 1 calc R . . C31 C 0.0357(4) -0.0570(3) 0.1371(3) 0.0399(18) Uani 1 1 d . . . H31A H 0.0304 -0.0557 0.1810 0.060 Uiso 1 1 calc R . . H31B H 0.0288 -0.1050 0.1223 0.060 Uiso 1 1 calc R . . H31C H -0.0095 -0.0453 0.1078 0.060 Uiso 1 1 calc R . . C32 C 0.6321(3) 0.1888(2) 0.3282(3) 0.0141(12) Uani 1 1 d . . . H32 H 0.6458 0.1593 0.3027 0.017 Uiso 1 1 calc R . . C33 C 0.6259(3) 0.2463(2) 0.4101(3) 0.0157(13) Uani 1 1 d . . . H33 H 0.6344 0.2642 0.4533 0.019 Uiso 1 1 calc R . . C34 C 0.5804(3) 0.2627(3) 0.3558(3) 0.0164(13) Uani 1 1 d . . . H34 H 0.5516 0.2940 0.3539 0.020 Uiso 1 1 calc R . . C35 C 0.5489(3) 0.2308(3) 0.2347(3) 0.0160(13) Uani 1 1 d . . . H35A H 0.4853 0.2160 0.2235 0.019 Uiso 1 1 calc R . . H35B H 0.5601 0.1980 0.2078 0.019 Uiso 1 1 calc R . . C36 C 0.5908(3) 0.3071(3) 0.2197(3) 0.0169(13) Uani 1 1 d . . . H36A H 0.5745 0.3387 0.2435 0.020 Uiso 1 1 calc R . . H36B H 0.5671 0.3083 0.1728 0.020 Uiso 1 1 calc R . . C37 C 0.6901(3) 0.3366(2) 0.2375(3) 0.0149(13) Uani 1 1 d . . . H37A H 0.7131 0.3873 0.2298 0.018 Uiso 1 1 calc R . . H37B H 0.7144 0.3345 0.2841 0.018 Uiso 1 1 calc R . . C38 C 0.7778(3) 0.2694(2) 0.2241(3) 0.0145(13) Uani 1 1 d . . . C39 C 0.7932(3) 0.2260(2) 0.1759(3) 0.0145(12) Uani 1 1 d . . . C40 C 0.8501(3) 0.1894(2) 0.1892(3) 0.0159(13) Uani 1 1 d . . . C41 C 0.9098(3) 0.1815(3) 0.2442(3) 0.0171(13) Uani 1 1 d . . . H41 H 0.9214 0.2057 0.2855 0.021 Uiso 1 1 calc R . . C42 C 0.9510(3) 0.1379(3) 0.2365(3) 0.0206(14) Uani 1 1 d . . . H42 H 0.9911 0.1317 0.2730 0.025 Uiso 1 1 calc R . . C43 C 0.9340(4) 0.1019(3) 0.1740(3) 0.0229(14) Uani 1 1 d . . . H43 H 0.9625 0.0713 0.1703 0.027 Uiso 1 1 calc R . . C44 C 0.8782(3) 0.1100(2) 0.1196(3) 0.0189(14) Uani 1 1 d . . . H44 H 0.8687 0.0874 0.0780 0.023 Uiso 1 1 calc R . . C45 C 0.8356(3) 0.1538(2) 0.1286(3) 0.0153(13) Uani 1 1 d . . . C46 C 0.7391(4) 0.1469(3) 0.0149(3) 0.0214(13) Uani 1 1 d . . . H46A H 0.7867 0.1522 -0.0038 0.026 Uiso 1 1 calc R . . H46B H 0.7103 0.1777 -0.0061 0.026 Uiso 1 1 calc R . . C47 C 0.6737(4) 0.0696(3) -0.0005(3) 0.0183(13) Uani 1 1 d . . . C48 C 0.6493(3) 0.0322(3) -0.0618(3) 0.0192(13) Uani 1 1 d . . . C49 C 0.5889(3) -0.0386(3) -0.0781(3) 0.0208(13) Uani 1 1 d . . . H49 H 0.5730 -0.0629 -0.1203 0.025 Uiso 1 1 calc R . . C50 C 0.5528(4) -0.0723(3) -0.0317(3) 0.0239(14) Uani 1 1 d . . . C51 C 0.5745(4) -0.0380(3) 0.0295(3) 0.0254(14) Uani 1 1 d . . . H51 H 0.5487 -0.0621 0.0608 0.030 Uiso 1 1 calc R . . C52 C 0.6354(4) 0.0333(3) 0.0449(3) 0.0240(14) Uani 1 1 d . . . H52 H 0.6508 0.0574 0.0871 0.029 Uiso 1 1 calc R . . C53 C 0.8365(3) 0.1173(3) 0.4306(3) 0.0187(13) Uani 1 1 d U . . C54 C 0.8356(3) 0.1763(3) 0.3962(3) 0.0158(12) Uani 1 1 d U . . H54 H 0.8258 0.1718 0.3507 0.019 Uiso 1 1 calc R . . C55 C 0.8494(3) 0.2424(3) 0.4302(3) 0.0170(13) Uani 1 1 d U . . H55 H 0.8491 0.2813 0.4065 0.020 Uiso 1 1 calc R . . C56 C 0.8635(3) 0.2514(3) 0.4980(3) 0.0139(12) Uani 1 1 d U . . C57 C 0.8613(3) 0.1905(3) 0.5312(3) 0.0158(12) Uani 1 1 d U . . H57 H 0.8685 0.1940 0.5764 0.019 Uiso 1 1 calc R . . C58 C 0.8488(3) 0.1254(3) 0.4984(3) 0.0185(13) Uani 1 1 d U . . H58 H 0.8487 0.0864 0.5220 0.022 Uiso 1 1 calc R . . C59 C 0.8221(4) 0.0476(3) 0.3954(3) 0.0268(15) Uani 1 1 d U . . H59A H 0.8023 0.0484 0.3486 0.040 Uiso 1 1 calc R . . H59B H 0.7779 0.0080 0.4081 0.040 Uiso 1 1 calc R . . H59C H 0.8766 0.0409 0.4068 0.040 Uiso 1 1 calc R . . C60 C 0.8769(3) 0.3198(3) 0.5368(3) 0.0172(12) Uani 1 1 d U . . H60 H 0.8339 0.3068 0.5620 0.021 Uiso 1 1 calc R . . C61 C 0.8629(4) 0.3756(3) 0.4945(3) 0.0306(16) Uani 1 1 d U . . H61A H 0.9075 0.3921 0.4721 0.046 Uiso 1 1 calc R . . H61B H 0.8670 0.4162 0.5217 0.046 Uiso 1 1 calc R . . H61C H 0.8053 0.3545 0.4625 0.046 Uiso 1 1 calc R . . C62 C 0.9689(4) 0.3501(3) 0.5857(3) 0.0345(16) Uani 1 1 d U . . H62A H 0.9766 0.3131 0.6120 0.052 Uiso 1 1 calc R . . H62B H 0.9761 0.3912 0.6139 0.052 Uiso 1 1 calc R . . H62C H 1.0123 0.3653 0.5621 0.052 Uiso 1 1 calc R . . C63 C 0.6301(3) 0.5302(2) 0.0038(3) 0.0142(12) Uani 1 1 d . . . H63 H 0.6429 0.5000 -0.0217 0.017 Uiso 1 1 calc R . . C64 C 0.5766(3) 0.6031(3) 0.0312(3) 0.0166(13) Uani 1 1 d . . . H64 H 0.5455 0.6326 0.0293 0.020 Uiso 1 1 calc R . . C65 C 0.6266(3) 0.5897(2) 0.0858(3) 0.0175(13) Uani 1 1 d . . . H65 H 0.6372 0.6091 0.1289 0.021 Uiso 1 1 calc R . . C66 C 0.5423(4) 0.5691(3) -0.0891(3) 0.0176(13) Uani 1 1 d . . . H66A H 0.4793 0.5566 -0.0980 0.021 Uiso 1 1 calc R . . H66B H 0.5493 0.5336 -0.1160 0.021 Uiso 1 1 calc R . . C67 C 0.5854(3) 0.6433(3) -0.1076(3) 0.0183(13) Uani 1 1 d . . . H67A H 0.5734 0.6778 -0.0835 0.022 Uiso 1 1 calc R . . H67B H 0.5589 0.6429 -0.1544 0.022 Uiso 1 1 calc R . . C68 C 0.6835(3) 0.6689(3) -0.0939(3) 0.0166(13) Uani 1 1 d . . . H68A H 0.7080 0.7188 -0.1036 0.020 Uiso 1 1 calc R . . H68B H 0.7105 0.6683 -0.0474 0.020 Uiso 1 1 calc R . . C69 C 0.7622(3) 0.5946(2) -0.1088(3) 0.0133(12) Uani 1 1 d . . . C70 C 0.7718(3) 0.5470(3) -0.1565(3) 0.0145(12) Uani 1 1 d . . . C71 C 0.8292(3) 0.5106(2) -0.1443(3) 0.0129(12) Uani 1 1 d . . . C72 C 0.8949(3) 0.5075(3) -0.0921(3) 0.0174(13) Uani 1 1 d . . . H72 H 0.9111 0.5348 -0.0514 0.021 Uiso 1 1 calc R . . C73 C 0.9361(4) 0.4635(3) -0.1011(3) 0.0213(14) Uani 1 1 d . . . H73 H 0.9802 0.4602 -0.0659 0.026 Uiso 1 1 calc R . . C74 C 0.9129(4) 0.4234(3) -0.1624(3) 0.0247(15) Uani 1 1 d . . . H74 H 0.9419 0.3936 -0.1672 0.030 Uiso 1 1 calc R . . C75 C 0.8500(4) 0.4266(3) -0.2146(3) 0.0225(14) Uani 1 1 d . . . H75 H 0.8351 0.4002 -0.2556 0.027 Uiso 1 1 calc R . . C76 C 0.8082(3) 0.4710(3) -0.2049(3) 0.0156(13) Uani 1 1 d . . . C77 C 0.7023(4) 0.4591(3) -0.3159(3) 0.0275(15) Uani 1 1 d . . . H77A H 0.7473 0.4695 -0.3385 0.033 Uiso 1 1 calc R . . H77B H 0.6651 0.4846 -0.3349 0.033 Uiso 1 1 calc R . . C78 C 0.6470(3) 0.3790(3) -0.3272(3) 0.0170(13) Uani 1 1 d . . . C79 C 0.6392(4) 0.3366(3) -0.3820(3) 0.0187(13) Uani 1 1 d . . . C80 C 0.5893(4) 0.2632(3) -0.3931(3) 0.0229(14) Uani 1 1 d . . . H80 H 0.5846 0.2354 -0.4305 0.028 Uiso 1 1 calc R . . C81 C 0.5471(3) 0.2315(3) -0.3492(3) 0.0191(13) Uani 1 1 d . . . C82 C 0.5527(4) 0.2715(3) -0.2939(3) 0.0243(14) Uani 1 1 d . . . H82 H 0.5232 0.2493 -0.2638 0.029 Uiso 1 1 calc R . . C83 C 0.6027(4) 0.3447(3) -0.2844(3) 0.0251(14) Uani 1 1 d . . . H83 H 0.6067 0.3724 -0.2472 0.030 Uiso 1 1 calc R . . C84 C 0.8560(3) 0.4757(3) 0.1215(3) 0.0235(14) Uani 1 1 d . . . C85 C 0.8467(3) 0.5248(3) 0.0764(3) 0.0198(14) Uani 1 1 d . . . H85 H 0.8400 0.5130 0.0321 0.024 Uiso 1 1 calc R . . C86 C 0.8473(3) 0.5906(3) 0.0973(3) 0.0180(13) Uani 1 1 d . . . H86 H 0.8394 0.6218 0.0661 0.022 Uiso 1 1 calc R . . C87 C 0.8593(3) 0.6123(3) 0.1642(3) 0.0172(13) Uani 1 1 d . . . C88 C 0.8667(3) 0.5616(3) 0.2077(3) 0.0226(14) Uani 1 1 d . . . H88 H 0.8725 0.5727 0.2520 0.027 Uiso 1 1 calc R . . C89 C 0.8658(3) 0.4948(3) 0.1871(3) 0.0222(14) Uani 1 1 d . . . H89 H 0.8719 0.4627 0.2178 0.027 Uiso 1 1 calc R . . C90 C 0.8531(4) 0.4045(3) 0.0993(3) 0.0322(17) Uani 1 1 d . . . H90A H 0.9120 0.4093 0.1018 0.048 Uiso 1 1 calc R . . H90B H 0.8158 0.3884 0.0544 0.048 Uiso 1 1 calc R . . H90C H 0.8296 0.3693 0.1271 0.048 Uiso 1 1 calc R . . C91 C 0.8589(4) 0.6835(3) 0.1828(3) 0.0227(14) Uani 1 1 d . . . H91 H 0.8089 0.6884 0.1504 0.027 Uiso 1 1 calc R . . C92 C 0.8478(4) 0.6909(3) 0.2507(3) 0.0332(16) Uani 1 1 d . . . H92A H 0.7947 0.6515 0.2530 0.050 Uiso 1 1 calc R . . H92B H 0.8435 0.7365 0.2586 0.050 Uiso 1 1 calc R . . H92C H 0.8980 0.6895 0.2837 0.050 Uiso 1 1 calc R . . C93 C 0.9429(4) 0.7444(3) 0.1791(3) 0.0381(18) Uani 1 1 d . . . H93A H 0.9930 0.7409 0.2105 0.057 Uiso 1 1 calc R . . H93B H 0.9410 0.7905 0.1892 0.057 Uiso 1 1 calc R . . H93C H 0.9481 0.7408 0.1353 0.057 Uiso 1 1 calc R . . C94 C 1.0069(4) 0.2867(3) 0.0179(3) 0.0288(16) Uani 1 1 d . . . H94 H 1.0634 0.3244 0.0164 0.035 Uiso 1 1 calc R . . C95 C 0.3809(4) 0.0209(3) -0.2476(3) 0.0233(14) Uani 1 1 d . . . H95 H 0.3714 0.0163 -0.2954 0.028 Uiso 1 1 calc R . . C96 C 0.7297(4) 0.8471(3) 0.0400(3) 0.0268(15) Uani 1 1 d . . . H96 H 0.7071 0.8502 -0.0071 0.032 Uiso 1 1 calc R . . C97 C 0.6081(4) 0.6463(3) -0.4175(3) 0.0273(15) Uani 1 1 d . . . H97 H 0.6112 0.6488 -0.3706 0.033 Uiso 1 1 calc R . . C98 C 0.2543(4) 0.4918(3) 0.6286(3) 0.0231(14) Uani 1 1 d . . . H98 H 0.2920 0.4961 0.6739 0.028 Uiso 1 1 calc R . . C99 C -0.0118(4) 0.6134(3) 0.6770(3) 0.0334(16) Uani 1 1 d . . . H99 H 0.0491 0.6483 0.6824 0.040 Uiso 1 1 calc R . . C100 C 0.9942(4) 0.0475(3) 0.6499(3) 0.0305(16) Uani 1 1 d . . . H100 H 0.9412 0.0040 0.6487 0.037 Uiso 1 1 calc R . . C101 C 0.2408(4) -0.1943(3) 0.2895(3) 0.0354(17) Uani 1 1 d . . . H101 H 0.2906 -0.1789 0.3303 0.042 Uiso 1 1 calc R . . C102 C 0.6297(4) 0.3132(3) 0.9222(3) 0.0280(15) Uani 1 1 d . . . H102 H 0.6347 0.3180 0.9693 0.034 Uiso 1 1 calc R . . Cl13 Cl 0.99847(12) 0.29495(8) 0.09746(10) 0.0442(5) Uani 1 1 d . . . Cl14 Cl 1.00563(13) 0.20195(8) -0.00089(9) 0.0457(5) Uani 1 1 d . . . Cl15 Cl 0.92300(13) 0.29930(11) -0.03826(13) 0.0779(8) Uani 1 1 d . . . Cl16 Cl 0.31715(11) -0.06239(7) -0.22691(8) 0.0371(4) Uani 1 1 d . . . Cl17 Cl 0.49208(11) 0.04461(8) -0.20771(8) 0.0375(4) Uani 1 1 d . . . Cl18 Cl 0.34878(12) 0.08772(8) -0.22601(9) 0.0405(4) Uani 1 1 d . . . Cl19 Cl 0.78323(11) 0.93421(8) 0.08219(9) 0.0429(5) Uani 1 1 d . . . Cl20 Cl 0.64128(12) 0.79746(8) 0.06861(9) 0.0492(5) Uani 1 1 d . . . Cl21 Cl 0.80368(12) 0.80556(9) 0.05000(10) 0.0572(6) Uani 1 1 d . . . Cl22 Cl 0.50537(12) 0.63966(11) -0.46376(10) 0.0565(5) Uani 1 1 d . . . Cl23 Cl 0.68857(12) 0.72530(9) -0.42995(9) 0.0514(5) Uani 1 1 d . . . Cl24 Cl 0.62513(16) 0.57139(10) -0.43900(10) 0.0638(6) Uani 1 1 d . . . Cl25 Cl 0.31861(12) 0.54808(9) 0.58480(11) 0.0552(5) Uani 1 1 d . . . Cl26 Cl 0.21272(11) 0.40286(8) 0.59359(11) 0.0565(6) Uani 1 1 d . . . Cl27 Cl 0.16886(10) 0.51653(7) 0.63239(8) 0.0332(4) Uani 1 1 d . . . Cl28 Cl -0.03031(12) 0.61084(8) 0.75310(9) 0.0449(5) Uani 1 1 d . . . Cl29 Cl -0.08276(15) 0.64212(11) 0.62190(11) 0.0658(6) Uani 1 1 d . . . Cl30 Cl -0.02273(14) 0.52882(10) 0.64707(11) 0.0663(6) Uani 1 1 d . . . Cl31 Cl 1.01039(11) 0.04724(8) 0.57267(9) 0.0357(4) Uani 1 1 d . . . Cl32 Cl 1.08281(14) 0.04329(11) 0.70963(11) 0.0619(6) Uani 1 1 d . . . Cl33 Cl 0.97673(14) 0.12322(10) 0.66963(9) 0.0606(6) Uani 1 1 d . . . Cl34 Cl 0.15154(12) -0.26639(8) 0.30232(9) 0.0431(4) Uani 1 1 d . . . Cl35 Cl 0.27223(12) -0.22243(10) 0.22702(9) 0.0483(5) Uani 1 1 d . . . Cl36 Cl 0.21151(15) -0.12220(9) 0.27027(11) 0.0668(6) Uani 1 1 d . . . Cl37 Cl 0.56309(14) 0.22492(10) 0.88778(10) 0.0718(7) Uani 1 1 d . . . Cl38 Cl 0.58509(16) 0.37205(13) 0.88385(10) 0.0760(7) Uani 1 1 d . . . Cl39 Cl 0.73301(12) 0.33686(11) 0.91333(11) 0.0616(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0111(3) 0.0113(2) 0.0111(3) 0.00218(18) 0.0027(2) 0.00471(17) Ru2 0.0109(3) 0.0126(2) 0.0115(3) 0.00306(18) 0.0030(2) 0.00539(18) Ru3 0.0120(3) 0.0149(2) 0.0127(3) 0.00556(19) 0.0039(2) 0.00590(18) Cl1 0.0159(8) 0.0127(6) 0.0150(8) 0.0025(5) 0.0037(6) 0.0048(5) Cl2 0.0162(8) 0.0166(7) 0.0114(8) 0.0026(5) 0.0047(6) 0.0070(5) Cl3 0.0244(9) 0.0269(8) 0.0307(10) 0.0016(7) 0.0038(8) 0.0039(6) Cl4 0.0564(11) 0.0258(8) 0.0178(9) 0.0034(6) 0.0152(8) 0.0156(7) Cl5 0.0170(8) 0.0128(6) 0.0158(8) 0.0003(5) 0.0046(7) 0.0045(5) Cl6 0.0178(8) 0.0176(7) 0.0135(8) 0.0034(6) 0.0062(7) 0.0087(6) Cl7 0.0301(9) 0.0304(8) 0.0194(9) -0.0026(6) 0.0106(8) 0.0042(6) Cl8 0.0311(10) 0.0295(8) 0.0334(11) -0.0053(7) 0.0072(8) -0.0064(7) Cl9 0.0171(8) 0.0155(7) 0.0149(8) 0.0024(5) 0.0048(6) 0.0071(5) Cl10 0.0173(8) 0.0186(7) 0.0133(8) 0.0033(6) 0.0045(7) 0.0089(6) Cl11 0.0392(10) 0.0277(8) 0.0231(9) -0.0022(7) 0.0180(8) 0.0042(7) Cl12 0.0322(10) 0.0245(8) 0.0356(11) 0.0056(7) 0.0073(8) 0.0022(7) O1 0.019(2) 0.025(2) 0.013(2) 0.0041(17) 0.001(2) 0.0131(17) O2 0.019(2) 0.023(2) 0.012(2) 0.0013(17) 0.003(2) 0.0087(17) O3 0.014(2) 0.022(2) 0.011(2) 0.0006(17) -0.0009(19) 0.0078(16) N1 0.015(3) 0.013(2) 0.018(3) 0.005(2) 0.009(2) 0.0063(19) N2 0.015(3) 0.017(2) 0.012(3) 0.006(2) 0.003(2) 0.0066(19) N3 0.019(3) 0.024(3) 0.010(3) 0.001(2) 0.005(2) 0.012(2) N4 0.028(3) 0.021(3) 0.018(3) -0.002(2) 0.001(3) 0.013(2) N5 0.021(3) 0.014(2) 0.020(3) -0.003(2) 0.003(2) 0.008(2) N6 0.006(2) 0.012(2) 0.011(3) 0.0045(19) -0.001(2) 0.0034(18) N7 0.013(3) 0.012(2) 0.013(3) 0.0027(19) 0.002(2) 0.0065(19) N8 0.018(3) 0.019(2) 0.020(3) 0.002(2) 0.002(2) 0.009(2) N9 0.023(3) 0.016(2) 0.016(3) -0.005(2) 0.002(2) 0.006(2) N10 0.017(3) 0.014(2) 0.019(3) 0.001(2) 0.006(2) 0.0053(19) N11 0.015(3) 0.008(2) 0.012(3) -0.0014(19) 0.001(2) 0.0011(18) N12 0.012(3) 0.014(2) 0.013(3) 0.0087(19) 0.005(2) 0.0039(19) N13 0.023(3) 0.015(2) 0.011(3) 0.0007(19) 0.003(2) 0.011(2) N14 0.034(3) 0.019(2) 0.015(3) 0.000(2) 0.007(3) 0.015(2) N15 0.027(3) 0.016(2) 0.016(3) 0.001(2) 0.005(3) 0.012(2) C1 0.014(3) 0.012(3) 0.011(3) 0.002(2) 0.003(3) 0.006(2) C2 0.024(4) 0.016(3) 0.023(4) 0.005(3) 0.012(3) 0.011(2) C3 0.020(3) 0.018(3) 0.012(3) 0.006(2) 0.006(3) 0.012(2) C4 0.014(3) 0.025(3) 0.012(3) 0.006(2) 0.002(3) 0.008(2) C5 0.025(4) 0.025(3) 0.016(3) 0.012(3) 0.011(3) 0.017(3) C6 0.022(4) 0.013(3) 0.022(4) 0.001(2) 0.009(3) 0.009(2) C7 0.017(3) 0.007(3) 0.022(4) 0.005(2) 0.009(3) 0.002(2) C8 0.011(3) 0.010(3) 0.019(4) 0.003(2) 0.005(3) 0.003(2) C9 0.008(3) 0.014(3) 0.020(4) 0.003(2) 0.003(3) 0.002(2) C10 0.012(3) 0.011(3) 0.028(4) -0.004(2) 0.007(3) -0.002(2) C11 0.013(3) 0.020(3) 0.043(5) 0.005(3) 0.006(3) 0.007(2) C12 0.022(4) 0.022(3) 0.052(5) 0.006(3) 0.020(4) 0.013(3) C13 0.022(4) 0.015(3) 0.034(4) -0.003(3) 0.013(3) 0.009(2) C14 0.020(4) 0.007(3) 0.029(4) 0.001(2) 0.009(3) -0.001(2) C15 0.040(4) 0.030(3) 0.010(3) -0.001(3) 0.003(3) 0.017(3) C16 0.024(4) 0.025(3) 0.016(4) 0.001(3) 0.007(3) 0.014(3) C17 0.030(4) 0.039(4) 0.005(3) 0.000(3) 0.001(3) 0.013(3) C18 0.023(4) 0.036(4) 0.020(4) 0.008(3) 0.005(3) 0.007(3) C19 0.016(3) 0.025(3) 0.026(4) 0.003(3) 0.003(3) 0.010(3) C20 0.024(4) 0.033(3) 0.015(4) 0.004(3) 0.004(3) 0.016(3) C21 0.025(4) 0.027(3) 0.010(3) 0.004(3) 0.007(3) 0.014(3) C22 0.005(3) 0.014(3) 0.024(4) 0.002(2) 0.002(3) 0.002(2) C23 0.010(3) 0.016(3) 0.017(3) -0.002(2) 0.006(3) 0.002(2) C24 0.010(3) 0.019(3) 0.022(4) 0.011(3) 0.011(3) 0.007(2) C25 0.003(3) 0.018(3) 0.018(3) -0.001(2) 0.002(3) 0.000(2) C26 0.007(3) 0.027(3) 0.010(3) 0.006(2) 0.003(3) 0.006(2) C27 0.010(3) 0.019(3) 0.018(3) 0.009(2) 0.004(3) 0.009(2) C28 0.025(4) 0.021(3) 0.032(4) 0.006(3) 0.010(3) 0.015(3) C29 0.018(3) 0.017(3) 0.023(4) -0.001(3) 0.002(3) 0.002(2) C30 0.027(4) 0.027(3) 0.034(4) -0.004(3) 0.006(3) 0.008(3) C31 0.038(4) 0.025(3) 0.047(5) -0.009(3) 0.019(4) -0.001(3) C32 0.013(3) 0.015(3) 0.017(4) 0.008(2) 0.006(3) 0.007(2) C33 0.022(3) 0.013(3) 0.015(3) 0.003(2) 0.009(3) 0.007(2) C34 0.015(3) 0.021(3) 0.015(3) 0.006(2) 0.004(3) 0.010(2) C35 0.016(3) 0.021(3) 0.010(3) 0.007(2) 0.000(3) 0.009(2) C36 0.020(3) 0.021(3) 0.016(3) 0.012(2) 0.006(3) 0.013(2) C37 0.018(3) 0.012(3) 0.020(3) 0.005(2) 0.010(3) 0.009(2) C38 0.009(3) 0.010(3) 0.021(4) 0.003(2) 0.006(3) -0.001(2) C39 0.014(3) 0.011(3) 0.017(4) 0.004(2) 0.004(3) 0.004(2) C40 0.012(3) 0.011(3) 0.025(4) 0.005(2) 0.011(3) 0.002(2) C41 0.017(3) 0.018(3) 0.016(3) 0.007(2) 0.005(3) 0.007(2) C42 0.012(3) 0.028(3) 0.023(4) 0.009(3) 0.004(3) 0.010(3) C43 0.023(4) 0.017(3) 0.032(4) 0.003(3) 0.014(3) 0.008(3) C44 0.021(4) 0.012(3) 0.026(4) 0.003(2) 0.015(3) 0.003(2) C45 0.010(3) 0.011(3) 0.023(4) 0.006(2) 0.005(3) 0.001(2) C46 0.025(4) 0.023(3) 0.013(3) 0.000(2) 0.001(3) 0.009(3) C47 0.020(3) 0.022(3) 0.016(3) 0.000(3) 0.004(3) 0.011(2) C48 0.014(3) 0.025(3) 0.021(4) 0.000(3) 0.004(3) 0.011(2) C49 0.015(3) 0.028(3) 0.015(3) -0.006(3) 0.000(3) 0.007(3) C50 0.017(3) 0.025(3) 0.027(4) -0.002(3) 0.003(3) 0.008(3) C51 0.023(4) 0.027(3) 0.022(4) 0.008(3) 0.008(3) 0.005(3) C52 0.025(4) 0.029(3) 0.017(4) -0.002(3) 0.006(3) 0.011(3) C53 0.012(3) 0.027(3) 0.019(3) 0.000(3) 0.003(3) 0.010(2) C54 0.010(3) 0.025(3) 0.014(3) 0.008(2) 0.006(3) 0.007(2) C55 0.010(3) 0.016(3) 0.023(4) 0.010(2) 0.004(3) 0.004(2) C56 0.001(3) 0.018(3) 0.018(3) 0.000(2) -0.002(2) 0.002(2) C57 0.010(3) 0.022(3) 0.013(3) 0.003(2) -0.001(3) 0.007(2) C58 0.010(3) 0.017(3) 0.027(4) 0.005(3) 0.002(3) 0.007(2) C59 0.017(4) 0.031(3) 0.036(4) 0.006(3) 0.010(3) 0.013(3) C60 0.008(3) 0.023(3) 0.016(3) -0.001(2) -0.002(3) 0.005(2) C61 0.032(4) 0.020(3) 0.045(5) 0.007(3) 0.015(4) 0.013(3) C62 0.023(4) 0.024(3) 0.044(5) -0.011(3) -0.005(3) 0.007(3) C63 0.009(3) 0.010(3) 0.021(4) 0.003(2) 0.005(3) 0.001(2) C64 0.018(3) 0.015(3) 0.021(4) 0.004(2) 0.010(3) 0.008(2) C65 0.023(4) 0.013(3) 0.017(4) -0.001(2) 0.009(3) 0.006(2) C66 0.017(3) 0.023(3) 0.013(3) 0.005(2) 0.001(3) 0.010(2) C67 0.020(3) 0.023(3) 0.017(4) 0.005(3) 0.007(3) 0.012(2) C68 0.023(4) 0.014(3) 0.017(3) 0.004(2) 0.011(3) 0.008(2) C69 0.013(3) 0.012(3) 0.013(3) 0.003(2) 0.003(3) 0.003(2) C70 0.013(3) 0.014(3) 0.015(3) 0.002(2) 0.007(3) 0.003(2) C71 0.015(3) 0.012(3) 0.012(3) 0.004(2) 0.006(3) 0.005(2) C72 0.009(3) 0.023(3) 0.018(4) 0.003(2) 0.004(3) 0.005(2) C73 0.011(3) 0.023(3) 0.028(4) 0.007(3) 0.004(3) 0.007(2) C74 0.024(4) 0.024(3) 0.037(4) 0.009(3) 0.015(3) 0.016(3) C75 0.028(4) 0.016(3) 0.027(4) 0.002(3) 0.018(3) 0.006(3) C76 0.018(3) 0.014(3) 0.017(3) 0.005(2) 0.005(3) 0.009(2) C77 0.045(4) 0.020(3) 0.020(4) 0.000(3) 0.010(3) 0.016(3) C78 0.019(3) 0.022(3) 0.013(3) 0.000(2) 0.001(3) 0.014(2) C79 0.021(3) 0.024(3) 0.014(3) 0.003(3) 0.003(3) 0.013(3) C80 0.024(4) 0.023(3) 0.020(4) -0.003(3) 0.001(3) 0.012(3) C81 0.014(3) 0.022(3) 0.020(4) 0.002(3) 0.003(3) 0.007(2) C82 0.021(4) 0.036(4) 0.020(4) 0.008(3) 0.011(3) 0.011(3) C83 0.032(4) 0.033(4) 0.017(4) 0.001(3) 0.008(3) 0.019(3) C84 0.006(3) 0.029(3) 0.036(4) 0.007(3) 0.007(3) 0.007(2) C85 0.013(3) 0.029(3) 0.022(4) 0.010(3) 0.011(3) 0.008(2) C86 0.008(3) 0.017(3) 0.024(4) 0.012(3) 0.006(3) 0.000(2) C87 0.008(3) 0.018(3) 0.020(4) 0.006(2) 0.001(3) 0.002(2) C88 0.009(3) 0.030(3) 0.017(4) 0.001(3) 0.000(3) -0.002(2) C89 0.014(3) 0.021(3) 0.031(4) 0.012(3) 0.007(3) 0.007(2) C90 0.024(4) 0.022(3) 0.060(5) 0.009(3) 0.019(4) 0.014(3) C91 0.016(3) 0.022(3) 0.020(4) 0.004(3) -0.004(3) 0.003(2) C92 0.031(4) 0.025(3) 0.034(4) -0.004(3) 0.008(3) 0.002(3) C93 0.031(4) 0.019(3) 0.051(5) 0.005(3) 0.013(4) -0.005(3) C94 0.024(4) 0.018(3) 0.042(5) 0.006(3) 0.012(3) 0.004(3) C95 0.030(4) 0.018(3) 0.020(4) 0.003(3) 0.007(3) 0.007(3) C96 0.038(4) 0.024(3) 0.020(4) 0.002(3) 0.009(3) 0.014(3) C97 0.033(4) 0.024(3) 0.019(4) 0.003(3) 0.014(3) 0.001(3) C98 0.024(4) 0.020(3) 0.017(4) 0.006(3) -0.001(3) 0.005(3) C99 0.029(4) 0.029(3) 0.038(5) -0.001(3) 0.005(3) 0.010(3) C100 0.025(4) 0.028(3) 0.038(5) 0.002(3) 0.007(3) 0.011(3) C101 0.037(4) 0.041(4) 0.025(4) 0.006(3) 0.004(4) 0.016(3) C102 0.019(4) 0.037(4) 0.022(4) -0.007(3) 0.003(3) 0.008(3) Cl13 0.0539(12) 0.0243(8) 0.0624(14) 0.0028(8) 0.0370(11) 0.0109(8) Cl14 0.0749(14) 0.0355(9) 0.0309(11) -0.0023(8) 0.0055(10) 0.0338(9) Cl15 0.0495(14) 0.0670(14) 0.104(2) 0.0440(14) -0.0076(14) 0.0301(11) Cl16 0.0551(11) 0.0224(8) 0.0266(10) 0.0036(7) 0.0185(9) 0.0038(7) Cl17 0.0316(10) 0.0473(10) 0.0295(10) 0.0032(8) 0.0017(8) 0.0168(8) Cl18 0.0569(12) 0.0361(9) 0.0406(11) 0.0055(8) 0.0160(10) 0.0305(8) Cl19 0.0408(11) 0.0204(8) 0.0620(13) -0.0053(8) 0.0159(10) 0.0062(7) Cl20 0.0513(12) 0.0345(9) 0.0462(13) 0.0109(8) 0.0189(10) -0.0021(8) Cl21 0.0514(13) 0.0437(11) 0.0682(15) -0.0210(10) -0.0135(11) 0.0320(9) Cl22 0.0320(11) 0.0920(15) 0.0432(13) 0.0061(11) 0.0115(10) 0.0224(10) Cl23 0.0496(12) 0.0462(10) 0.0234(10) 0.0013(8) 0.0112(9) -0.0174(8) Cl24 0.123(2) 0.0560(12) 0.0401(13) 0.0171(10) 0.0320(14) 0.0589(13) Cl25 0.0447(12) 0.0471(11) 0.0726(16) 0.0357(10) 0.0260(11) 0.0108(9) Cl26 0.0363(11) 0.0231(9) 0.1063(19) -0.0063(10) 0.0224(12) 0.0075(7) Cl27 0.0391(10) 0.0290(8) 0.0293(10) 0.0004(7) 0.0042(8) 0.0156(7) Cl28 0.0598(13) 0.0383(9) 0.0465(12) 0.0132(8) 0.0290(11) 0.0213(9) Cl29 0.0849(17) 0.0661(13) 0.0478(14) 0.0077(11) -0.0060(12) 0.0491(12) Cl30 0.0805(16) 0.0573(12) 0.0655(16) -0.0219(11) 0.0024(13) 0.0461(11) Cl31 0.0420(11) 0.0313(9) 0.0425(11) 0.0121(8) 0.0201(9) 0.0185(7) Cl32 0.0621(14) 0.0827(15) 0.0522(14) 0.0197(11) 0.0017(12) 0.0512(12) Cl33 0.0942(17) 0.0603(12) 0.0361(12) -0.0137(9) -0.0079(12) 0.0593(12) Cl34 0.0517(12) 0.0408(10) 0.0331(11) 0.0010(8) 0.0169(10) 0.0119(8) Cl35 0.0490(12) 0.0650(12) 0.0444(12) 0.0118(9) 0.0201(10) 0.0327(10) Cl36 0.1103(18) 0.0355(10) 0.0607(15) 0.0014(10) 0.0193(14) 0.0400(11) Cl37 0.0850(16) 0.0439(11) 0.0411(13) -0.0017(9) 0.0205(12) -0.0224(10) Cl38 0.119(2) 0.1190(18) 0.0285(12) -0.0019(12) 0.0056(13) 0.1001(17) Cl39 0.0271(11) 0.0855(14) 0.0628(15) 0.0020(11) 0.0194(11) 0.0091(10) _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 N1 2.118(4) . ? Ru1 C24 2.139(5) . ? Ru1 C26 2.164(5) . ? Ru1 C23 2.189(5) . ? Ru1 C25 2.207(5) . ? Ru1 C27 2.212(5) . ? Ru1 C22 2.225(5) . ? Ru1 Cl2 2.4356(13) . ? Ru1 Cl1 2.4404(13) . ? Ru2 N6 2.119(4) . ? Ru2 C57 2.160(5) . ? Ru2 C55 2.161(5) . ? Ru2 C54 2.187(5) . ? Ru2 C56 2.194(5) . ? Ru2 C58 2.195(5) . ? Ru2 C53 2.236(5) . ? Ru2 Cl6 2.4324(13) . ? Ru2 Cl5 2.4367(14) . ? Ru3 N11 2.113(4) . ? Ru3 C86 2.150(5) . ? Ru3 C88 2.168(6) . ? Ru3 C85 2.192(5) . ? Ru3 C89 2.202(6) . ? Ru3 C87 2.204(5) . ? Ru3 C84 2.231(5) . ? Ru3 Cl10 2.4257(13) . ? Ru3 Cl9 2.4433(14) . ? Cl3 C19 1.754(5) . ? Cl4 C21 1.745(5) . ? Cl7 C48 1.755(6) . ? Cl8 C50 1.752(5) . ? Cl11 C79 1.753(5) . ? Cl12 C81 1.749(5) . ? O1 C7 1.239(7) . ? O2 C38 1.236(7) . ? O3 C69 1.243(6) . ? N1 C1 1.314(7) . ? N1 C3 1.391(6) . ? N2 C1 1.357(6) . ? N2 C2 1.384(6) . ? N2 C4 1.476(7) . ? N3 C7 1.335(6) . ? N3 C6 1.477(6) . ? N3 H3 0.8800 . ? N4 N5 1.368(5) . ? N4 C14 1.370(7) . ? N4 C15 1.451(7) . ? N5 C8 1.333(7) . ? N6 C32 1.324(7) . ? N6 C33 1.391(6) . ? N7 C32 1.346(6) . ? N7 C34 1.379(6) . ? N7 C35 1.472(7) . ? N8 C38 1.346(6) . ? N8 C37 1.467(6) . ? N8 H8 0.8800 . ? N9 N10 1.370(5) . ? N9 C45 1.378(7) . ? N9 C46 1.455(7) . ? N10 C39 1.326(7) . ? N11 C63 1.326(7) . ? N11 C65 1.385(6) . ? N12 C63 1.346(6) . ? N12 C64 1.377(6) . ? N12 C66 1.464(7) . ? N13 C69 1.348(6) . ? N13 C68 1.466(6) . ? N13 H13 0.8800 . ? N14 N15 1.369(5) . ? N14 C76 1.373(7) . ? N14 C77 1.457(7) . ? N15 C70 1.325(7) . ? C1 H1 0.9500 . ? C2 C3 1.354(7) . ? C2 H2 0.9500 . ? C3 H3A 0.9500 . ? C4 C5 1.531(7) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.523(7) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.489(7) . ? C8 C9 1.430(7) . ? C9 C10 1.392(8) . ? C9 C14 1.412(8) . ? C10 C11 1.388(7) . ? C10 H10 0.9500 . ? C11 C12 1.425(9) . ? C11 H11 0.9500 . ? C12 C13 1.358(8) . ? C12 H12 0.9500 . ? C13 C14 1.424(7) . ? C13 H13A 0.9500 . ? C15 C16 1.528(7) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.388(7) . ? C16 C21 1.401(8) . ? C17 C18 1.387(7) . ? C17 H17 0.9500 . ? C18 C19 1.403(8) . ? C18 H18 0.9500 . ? C19 C20 1.375(7) . ? C20 C21 1.396(7) . ? C20 H20 0.9500 . ? C22 C23 1.421(7) . ? C22 C27 1.427(8) . ? C22 C28 1.506(7) . ? C23 C24 1.423(7) . ? C23 H23 0.9500 . ? C24 C25 1.424(7) . ? C24 H24 0.9500 . ? C25 C26 1.430(7) . ? C25 C29 1.524(7) . ? C26 C27 1.424(7) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.523(8) . ? C29 C31 1.548(7) . ? C29 H29 1.0000 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32 0.9500 . ? C33 C34 1.352(7) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C36 1.525(6) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.532(7) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.503(7) . ? C39 C40 1.432(7) . ? C40 C45 1.405(7) . ? C40 C41 1.409(8) . ? C41 C42 1.376(7) . ? C41 H41 0.9500 . ? C42 C43 1.432(8) . ? C42 H42 0.9500 . ? C43 C44 1.368(8) . ? C43 H43 0.9500 . ? C44 C45 1.408(7) . ? C44 H44 0.9500 . ? C46 C47 1.518(7) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.393(8) . ? C47 C52 1.396(7) . ? C48 C49 1.392(7) . ? C49 C50 1.378(7) . ? C49 H49 0.9500 . ? C50 C51 1.376(8) . ? C51 C52 1.403(7) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C58 1.421(8) . ? C53 C54 1.424(7) . ? C53 C59 1.507(7) . ? C54 C55 1.433(7) . ? C54 H54 0.9500 . ? C55 C56 1.417(7) . ? C55 H55 0.9500 . ? C56 C57 1.435(7) . ? C56 C60 1.528(7) . ? C57 C58 1.412(7) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 C61 1.519(7) . ? C60 C62 1.543(8) . ? C60 H60 1.0000 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63 0.9500 . ? C64 C65 1.365(8) . ? C64 H64 0.9500 . ? C65 H65 0.9500 . ? C66 C67 1.523(7) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.527(7) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 C70 1.495(7) . ? C70 C71 1.436(7) . ? C71 C72 1.396(7) . ? C71 C76 1.413(7) . ? C72 C73 1.391(7) . ? C72 H72 0.9500 . ? C73 C74 1.423(8) . ? C73 H73 0.9500 . ? C74 C75 1.367(8) . ? C74 H74 0.9500 . ? C75 C76 1.411(7) . ? C75 H75 0.9500 . ? C77 C78 1.522(7) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 C83 1.387(7) . ? C78 C79 1.404(7) . ? C79 C80 1.393(7) . ? C80 C81 1.373(7) . ? C80 H80 0.9500 . ? C81 C82 1.401(8) . ? C82 C83 1.390(7) . ? C82 H82 0.9500 . ? C83 H83 0.9500 . ? C84 C89 1.415(8) . ? C84 C85 1.427(8) . ? C84 C90 1.505(7) . ? C85 C86 1.409(7) . ? C85 H85 0.9500 . ? C86 C87 1.443(8) . ? C86 H86 0.9500 . ? C87 C88 1.425(7) . ? C87 C91 1.509(7) . ? C88 C89 1.424(7) . ? C88 H88 0.9500 . ? C89 H89 0.9500 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 C93 1.537(7) . ? C91 C92 1.547(8) . ? C91 H91 1.0000 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 Cl15 1.738(6) . ? C94 Cl14 1.766(5) . ? C94 Cl13 1.776(6) . ? C94 H94 1.0000 . ? C95 Cl17 1.763(6) . ? C95 Cl18 1.766(5) . ? C95 Cl16 1.776(5) . ? C95 H95 1.0000 . ? C96 Cl19 1.760(5) . ? C96 Cl20 1.765(6) . ? C96 Cl21 1.771(5) . ? C96 H96 1.0000 . ? C97 Cl24 1.750(5) . ? C97 Cl22 1.755(6) . ? C97 Cl23 1.764(5) . ? C97 H97 1.0000 . ? C98 Cl26 1.750(5) . ? C98 Cl25 1.755(5) . ? C98 Cl27 1.772(5) . ? C98 H98 1.0000 . ? C99 Cl29 1.752(7) . ? C99 Cl28 1.758(7) . ? C99 Cl30 1.761(6) . ? C99 H99 1.0000 . ? C100 Cl32 1.758(7) . ? C100 Cl33 1.759(5) . ? C100 Cl31 1.767(6) . ? C100 H100 1.0000 . ? C101 Cl36 1.755(6) . ? C101 Cl35 1.757(6) . ? C101 Cl34 1.774(6) . ? C101 H101 1.0000 . ? C102 Cl39 1.744(6) . ? C102 Cl37 1.747(6) . ? C102 Cl38 1.768(6) . ? C102 H102 1.0000 . ? 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 N1 Ru1 C24 86.96(18) . . ? N1 Ru1 C26 138.11(17) . . ? C24 Ru1 C26 68.3(2) . . ? N1 Ru1 C23 100.45(18) . . ? C24 Ru1 C23 38.38(17) . . ? C26 Ru1 C23 81.1(2) . . ? N1 Ru1 C25 102.70(18) . . ? C24 Ru1 C25 38.2(2) . . ? C26 Ru1 C25 38.17(18) . . ? C23 Ru1 C25 69.54(18) . . ? N1 Ru1 C27 167.27(17) . . ? C24 Ru1 C27 80.62(19) . . ? C26 Ru1 C27 37.95(18) . . ? C23 Ru1 C27 67.93(19) . . ? C25 Ru1 C27 68.97(19) . . ? N1 Ru1 C22 133.95(19) . . ? C24 Ru1 C22 68.39(18) . . ? C26 Ru1 C22 68.35(19) . . ? C23 Ru1 C22 37.55(18) . . ? C25 Ru1 C22 81.77(18) . . ? C27 Ru1 C22 37.53(19) . . ? N1 Ru1 Cl2 85.21(11) . . ? C24 Ru1 Cl2 131.93(14) . . ? C26 Ru1 Cl2 87.16(13) . . ? C23 Ru1 Cl2 167.39(14) . . ? C25 Ru1 Cl2 98.32(14) . . ? C27 Ru1 Cl2 105.18(14) . . ? C22 Ru1 Cl2 140.17(15) . . ? N1 Ru1 Cl1 85.05(12) . . ? C24 Ru1 Cl1 137.11(15) . . ? C26 Ru1 Cl1 136.00(13) . . ? C23 Ru1 Cl1 102.40(13) . . ? C25 Ru1 Cl1 169.54(13) . . ? C27 Ru1 Cl1 102.15(13) . . ? C22 Ru1 Cl1 87.79(13) . . ? Cl2 Ru1 Cl1 89.24(4) . . ? N6 Ru2 C57 141.55(17) . . ? N6 Ru2 C55 87.92(18) . . ? C57 Ru2 C55 68.4(2) . . ? N6 Ru2 C54 99.37(18) . . ? C57 Ru2 C54 81.0(2) . . ? C55 Ru2 C54 38.48(18) . . ? N6 Ru2 C56 105.35(17) . . ? C57 Ru2 C56 38.46(18) . . ? C55 Ru2 C56 38.0(2) . . ? C54 Ru2 C56 69.30(19) . . ? N6 Ru2 C58 166.90(18) . . ? C57 Ru2 C58 37.82(18) . . ? C55 Ru2 C58 80.58(19) . . ? C54 Ru2 C58 67.7(2) . . ? C56 Ru2 C58 69.00(18) . . ? N6 Ru2 C53 131.71(19) . . ? C57 Ru2 C53 68.2(2) . . ? C55 Ru2 C53 68.57(19) . . ? C54 Ru2 C53 37.54(18) . . ? C56 Ru2 C53 81.75(19) . . ? C58 Ru2 C53 37.4(2) . . ? N6 Ru2 Cl6 85.69(11) . . ? C57 Ru2 Cl6 85.91(14) . . ? C55 Ru2 Cl6 127.87(14) . . ? C54 Ru2 Cl6 164.37(15) . . ? C56 Ru2 Cl6 95.12(14) . . ? C58 Ru2 Cl6 106.31(15) . . ? C53 Ru2 Cl6 142.12(15) . . ? N6 Ru2 Cl5 85.29(11) . . ? C57 Ru2 Cl5 132.15(13) . . ? C55 Ru2 Cl5 140.82(15) . . ? C54 Ru2 Cl5 105.04(14) . . ? C56 Ru2 Cl5 168.46(13) . . ? C58 Ru2 Cl5 99.65(14) . . ? C53 Ru2 Cl5 87.82(14) . . ? Cl6 Ru2 Cl5 90.05(4) . . ? N11 Ru3 C86 86.43(18) . . ? N11 Ru3 C88 132.72(18) . . ? C86 Ru3 C88 68.5(2) . . ? N11 Ru3 C85 103.88(18) . . ? C86 Ru3 C85 37.86(18) . . ? C88 Ru3 C85 80.6(2) . . ? N11 Ru3 C89 166.58(17) . . ? C86 Ru3 C89 80.6(2) . . ? C88 Ru3 C89 38.03(19) . . ? C85 Ru3 C89 67.5(2) . . ? N11 Ru3 C87 98.67(17) . . ? C86 Ru3 C87 38.7(2) . . ? C88 Ru3 C87 38.02(19) . . ? C85 Ru3 C87 69.3(2) . . ? C89 Ru3 C87 68.96(19) . . ? N11 Ru3 C84 138.9(2) . . ? C86 Ru3 C84 68.36(19) . . ? C88 Ru3 C84 68.2(2) . . ? C85 Ru3 C84 37.64(19) . . ? C89 Ru3 C84 37.2(2) . . ? C87 Ru3 C84 81.86(19) . . ? N11 Ru3 Cl10 84.77(12) . . ? C86 Ru3 Cl10 136.95(15) . . ? C88 Ru3 Cl10 87.50(15) . . ? C85 Ru3 Cl10 168.09(16) . . ? C89 Ru3 Cl10 102.43(15) . . ? C87 Ru3 Cl10 101.62(14) . . ? C84 Ru3 Cl10 135.76(16) . . ? N11 Ru3 Cl9 85.19(11) . . ? C86 Ru3 Cl9 131.88(15) . . ? C88 Ru3 Cl9 141.32(15) . . ? C85 Ru3 Cl9 99.58(15) . . ? C89 Ru3 Cl9 106.02(14) . . ? C87 Ru3 Cl9 168.79(14) . . ? C84 Ru3 Cl9 88.30(15) . . ? Cl10 Ru3 Cl9 89.18(4) . . ? C1 N1 C3 106.6(4) . . ? C1 N1 Ru1 125.4(3) . . ? C3 N1 Ru1 127.6(4) . . ? C1 N2 C2 106.6(5) . . ? C1 N2 C4 126.5(4) . . ? C2 N2 C4 126.7(4) . . ? C7 N3 C6 123.2(5) . . ? C7 N3 H3 118.4 . . ? C6 N3 H3 118.4 . . ? N5 N4 C14 111.2(5) . . ? N5 N4 C15 120.2(5) . . ? C14 N4 C15 128.5(4) . . ? C8 N5 N4 106.3(4) . . ? C32 N6 C33 105.7(4) . . ? C32 N6 Ru2 124.8(3) . . ? C33 N6 Ru2 129.2(4) . . ? C32 N7 C34 106.6(5) . . ? C32 N7 C35 126.5(4) . . ? C34 N7 C35 126.6(4) . . ? C38 N8 C37 124.0(5) . . ? C38 N8 H8 118.0 . . ? C37 N8 H8 118.0 . . ? N10 N9 C45 111.1(4) . . ? N10 N9 C46 121.2(5) . . ? C45 N9 C46 127.6(4) . . ? C39 N10 N9 106.2(4) . . ? C63 N11 C65 106.2(4) . . ? C63 N11 Ru3 125.5(3) . . ? C65 N11 Ru3 128.0(4) . . ? C63 N12 C64 107.1(5) . . ? C63 N12 C66 126.7(4) . . ? C64 N12 C66 125.9(4) . . ? C69 N13 C68 123.3(5) . . ? C69 N13 H13 118.3 . . ? C68 N13 H13 118.3 . . ? N15 N14 C76 111.4(5) . . ? N15 N14 C77 120.4(5) . . ? C76 N14 C77 128.1(4) . . ? C70 N15 N14 106.1(4) . . ? N1 C1 N2 111.1(4) . . ? N1 C1 H1 124.4 . . ? N2 C1 H1 124.4 . . ? C3 C2 N2 107.1(4) . . ? C3 C2 H2 126.5 . . ? N2 C2 H2 126.5 . . ? C2 C3 N1 108.6(5) . . ? C2 C3 H3A 125.7 . . ? N1 C3 H3A 125.7 . . ? N2 C4 C5 109.8(4) . . ? N2 C4 H4A 109.7 . . ? C5 C4 H4A 109.7 . . ? N2 C4 H4B 109.7 . . ? C5 C4 H4B 109.7 . . ? H4A C4 H4B 108.2 . . ? C6 C5 C4 113.9(4) . . ? C6 C5 H5A 108.8 . . ? C4 C5 H5A 108.8 . . ? C6 C5 H5B 108.8 . . ? C4 C5 H5B 108.8 . . ? H5A C5 H5B 107.7 . . ? N3 C6 C5 111.0(4) . . ? N3 C6 H6A 109.4 . . ? C5 C6 H6A 109.4 . . ? N3 C6 H6B 109.4 . . ? C5 C6 H6B 109.4 . . ? H6A C6 H6B 108.0 . . ? O1 C7 N3 124.5(5) . . ? O1 C7 C8 119.9(5) . . ? N3 C7 C8 115.6(5) . . ? N5 C8 C9 111.4(5) . . ? N5 C8 C7 120.9(5) . . ? C9 C8 C7 127.7(5) . . ? C10 C9 C14 119.3(5) . . ? C10 C9 C8 136.8(5) . . ? C14 C9 C8 103.9(5) . . ? C11 C10 C9 118.5(5) . . ? C11 C10 H10 120.7 . . ? C9 C10 H10 120.7 . . ? C10 C11 C12 121.0(6) . . ? C10 C11 H11 119.5 . . ? C12 C11 H11 119.5 . . ? C13 C12 C11 122.3(5) . . ? C13 C12 H12 118.8 . . ? C11 C12 H12 118.8 . . ? C12 C13 C14 116.1(5) . . ? C12 C13 H13A 122.0 . . ? C14 C13 H13A 122.0 . . ? N4 C14 C9 107.1(4) . . ? N4 C14 C13 130.1(6) . . ? C9 C14 C13 122.8(6) . . ? N4 C15 C16 113.6(5) . . ? N4 C15 H15A 108.8 . . ? C16 C15 H15A 108.8 . . ? N4 C15 H15B 108.8 . . ? C16 C15 H15B 108.8 . . ? H15A C15 H15B 107.7 . . ? C17 C16 C21 117.6(5) . . ? C17 C16 C15 123.3(5) . . ? C21 C16 C15 119.2(5) . . ? C18 C17 C16 122.2(5) . . ? C18 C17 H17 118.9 . . ? C16 C17 H17 118.9 . . ? C17 C18 C19 118.2(5) . . ? C17 C18 H18 120.9 . . ? C19 C18 H18 120.9 . . ? C20 C19 C18 121.6(5) . . ? C20 C19 Cl3 119.1(5) . . ? C18 C19 Cl3 119.4(5) . . ? C19 C20 C21 118.5(5) . . ? C19 C20 H20 120.7 . . ? C21 C20 H20 120.7 . . ? C20 C21 C16 121.8(5) . . ? C20 C21 Cl4 118.5(4) . . ? C16 C21 Cl4 119.7(4) . . ? C23 C22 C27 119.4(4) . . ? C23 C22 C28 120.7(5) . . ? C27 C22 C28 119.9(5) . . ? C23 C22 Ru1 69.8(3) . . ? C27 C22 Ru1 70.7(3) . . ? C28 C22 Ru1 131.5(4) . . ? C22 C23 C24 119.2(5) . . ? C22 C23 Ru1 72.6(3) . . ? C24 C23 Ru1 68.9(3) . . ? C22 C23 H23 120.4 . . ? C24 C23 H23 120.4 . . ? Ru1 C23 H23 130.6 . . ? C23 C24 C25 123.4(5) . . ? C23 C24 Ru1 72.7(3) . . ? C25 C24 Ru1 73.5(3) . . ? C23 C24 H24 118.3 . . ? C25 C24 H24 118.3 . . ? Ru1 C24 H24 127.8 . . ? C24 C25 C26 115.7(4) . . ? C24 C25 C29 120.3(5) . . ? C26 C25 C29 123.9(5) . . ? C24 C25 Ru1 68.3(3) . . ? C26 C25 Ru1 69.3(3) . . ? C29 C25 Ru1 130.9(3) . . ? C27 C26 C25 122.5(5) . . ? C27 C26 Ru1 72.8(3) . . ? C25 C26 Ru1 72.5(3) . . ? C27 C26 H26 118.7 . . ? C25 C26 H26 118.7 . . ? Ru1 C26 H26 128.2 . . ? C26 C27 C22 119.7(5) . . ? C26 C27 Ru1 69.2(3) . . ? C22 C27 Ru1 71.7(3) . . ? C26 C27 H27 120.1 . . ? C22 C27 H27 120.1 . . ? Ru1 C27 H27 131.8 . . ? C22 C28 H28A 109.5 . . ? C22 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C22 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C25 114.4(4) . . ? C30 C29 C31 110.6(5) . . ? C25 C29 C31 108.6(4) . . ? C30 C29 H29 107.7 . . ? C25 C29 H29 107.7 . . ? C31 C29 H29 107.7 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N6 C32 N7 111.6(4) . . ? N6 C32 H32 124.2 . . ? N7 C32 H32 124.2 . . ? C34 C33 N6 108.8(5) . . ? C34 C33 H33 125.6 . . ? N6 C33 H33 125.6 . . ? C33 C34 N7 107.2(4) . . ? C33 C34 H34 126.4 . . ? N7 C34 H34 126.4 . . ? N7 C35 C36 111.1(4) . . ? N7 C35 H35A 109.4 . . ? C36 C35 H35A 109.4 . . ? N7 C35 H35B 109.4 . . ? C36 C35 H35B 109.4 . . ? H35A C35 H35B 108.0 . . ? C35 C36 C37 113.8(4) . . ? C35 C36 H36A 108.8 . . ? C37 C36 H36A 108.8 . . ? C35 C36 H36B 108.8 . . ? C37 C36 H36B 108.8 . . ? H36A C36 H36B 107.7 . . ? N8 C37 C36 110.8(4) . . ? N8 C37 H37A 109.5 . . ? C36 C37 H37A 109.5 . . ? N8 C37 H37B 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 108.1 . . ? O2 C38 N8 124.3(5) . . ? O2 C38 C39 120.6(5) . . ? N8 C38 C39 115.1(5) . . ? N10 C39 C40 111.7(5) . . ? N10 C39 C38 121.0(5) . . ? C40 C39 C38 127.2(5) . . ? C45 C40 C41 119.3(5) . . ? C45 C40 C39 104.0(5) . . ? C41 C40 C39 136.7(5) . . ? C42 C41 C40 118.5(5) . . ? C42 C41 H41 120.7 . . ? C40 C41 H41 120.7 . . ? C41 C42 C43 120.7(6) . . ? C41 C42 H42 119.6 . . ? C43 C42 H42 119.6 . . ? C44 C43 C42 122.1(5) . . ? C44 C43 H43 119.0 . . ? C42 C43 H43 119.0 . . ? C43 C44 C45 116.3(5) . . ? C43 C44 H44 121.8 . . ? C45 C44 H44 121.8 . . ? N9 C45 C40 107.0(4) . . ? N9 C45 C44 130.0(5) . . ? C40 C45 C44 123.0(5) . . ? N9 C46 C47 113.3(4) . . ? N9 C46 H46A 108.9 . . ? C47 C46 H46A 108.9 . . ? N9 C46 H46B 108.9 . . ? C47 C46 H46B 108.9 . . ? H46A C46 H46B 107.7 . . ? C48 C47 C52 117.4(5) . . ? C48 C47 C46 120.4(5) . . ? C52 C47 C46 122.2(5) . . ? C49 C48 C47 122.3(5) . . ? C49 C48 Cl7 118.6(4) . . ? C47 C48 Cl7 119.1(4) . . ? C50 C49 C48 118.3(5) . . ? C50 C49 H49 120.8 . . ? C48 C49 H49 120.8 . . ? C51 C50 C49 121.9(5) . . ? C51 C50 Cl8 119.5(5) . . ? C49 C50 Cl8 118.5(4) . . ? C50 C51 C52 118.8(5) . . ? C50 C51 H51 120.6 . . ? C52 C51 H51 120.6 . . ? C47 C52 C51 121.3(5) . . ? C47 C52 H52 119.3 . . ? C51 C52 H52 119.3 . . ? C58 C53 C54 118.2(5) . . ? C58 C53 C59 121.1(5) . . ? C54 C53 C59 120.7(5) . . ? C58 C53 Ru2 69.8(3) . . ? C54 C53 Ru2 69.4(3) . . ? C59 C53 Ru2 131.2(4) . . ? C53 C54 C55 120.3(5) . . ? C53 C54 Ru2 73.1(3) . . ? C55 C54 Ru2 69.8(3) . . ? C53 C54 H54 119.9 . . ? C55 C54 H54 119.9 . . ? Ru2 C54 H54 129.7 . . ? C56 C55 C54 121.9(5) . . ? C56 C55 Ru2 72.3(3) . . ? C54 C55 Ru2 71.7(3) . . ? C56 C55 H55 119.1 . . ? C54 C55 H55 119.1 . . ? Ru2 C55 H55 129.5 . . ? C55 C56 C57 116.8(5) . . ? C55 C56 C60 124.5(4) . . ? C57 C56 C60 118.6(5) . . ? C55 C56 Ru2 69.7(3) . . ? C57 C56 Ru2 69.5(3) . . ? C60 C56 Ru2 129.5(3) . . ? C58 C57 C56 121.7(5) . . ? C58 C57 Ru2 72.4(3) . . ? C56 C57 Ru2 72.1(3) . . ? C58 C57 H57 119.1 . . ? C56 C57 H57 119.1 . . ? Ru2 C57 H57 128.8 . . ? C57 C58 C53 121.1(5) . . ? C57 C58 Ru2 69.7(3) . . ? C53 C58 Ru2 72.9(3) . . ? C57 C58 H58 119.5 . . ? C53 C58 H58 119.5 . . ? Ru2 C58 H58 130.7 . . ? C53 C59 H59A 109.5 . . ? C53 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C53 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C61 C60 C56 113.2(5) . . ? C61 C60 C62 110.9(5) . . ? C56 C60 C62 108.7(4) . . ? C61 C60 H60 107.9 . . ? C56 C60 H60 107.9 . . ? C62 C60 H60 107.9 . . ? C60 C61 H61A 109.5 . . ? C60 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C60 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C60 C62 H62A 109.5 . . ? C60 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C60 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? N11 C63 N12 111.3(4) . . ? N11 C63 H63 124.4 . . ? N12 C63 H63 124.4 . . ? C65 C64 N12 106.8(4) . . ? C65 C64 H64 126.6 . . ? N12 C64 H64 126.6 . . ? C64 C65 N11 108.7(5) . . ? C64 C65 H65 125.7 . . ? N11 C65 H65 125.7 . . ? N12 C66 C67 111.6(4) . . ? N12 C66 H66A 109.3 . . ? C67 C66 H66A 109.3 . . ? N12 C66 H66B 109.3 . . ? C67 C66 H66B 109.3 . . ? H66A C66 H66B 108.0 . . ? C66 C67 C68 113.7(4) . . ? C66 C67 H67A 108.8 . . ? C68 C67 H67A 108.8 . . ? C66 C67 H67B 108.8 . . ? C68 C67 H67B 108.8 . . ? H67A C67 H67B 107.7 . . ? N13 C68 C67 110.8(4) . . ? N13 C68 H68A 109.5 . . ? C67 C68 H68A 109.5 . . ? N13 C68 H68B 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 108.1 . . ? O3 C69 N13 123.9(5) . . ? O3 C69 C70 120.7(5) . . ? N13 C69 C70 115.4(5) . . ? N15 C70 C71 112.0(4) . . ? N15 C70 C69 120.5(5) . . ? C71 C70 C69 127.5(5) . . ? C72 C71 C76 119.5(4) . . ? C72 C71 C70 137.1(5) . . ? C76 C71 C70 103.5(5) . . ? C73 C72 C71 118.6(5) . . ? C73 C72 H72 120.7 . . ? C71 C72 H72 120.7 . . ? C72 C73 C74 120.9(6) . . ? C72 C73 H73 119.6 . . ? C74 C73 H73 119.6 . . ? C75 C74 C73 121.7(5) . . ? C75 C74 H74 119.2 . . ? C73 C74 H74 119.2 . . ? C74 C75 C76 117.1(5) . . ? C74 C75 H75 121.5 . . ? C76 C75 H75 121.5 . . ? N14 C76 C75 130.5(5) . . ? N14 C76 C71 107.1(4) . . ? C75 C76 C71 122.4(5) . . ? N14 C77 C78 112.1(5) . . ? N14 C77 H77A 109.2 . . ? C78 C77 H77A 109.2 . . ? N14 C77 H77B 109.2 . . ? C78 C77 H77B 109.2 . . ? H77A C77 H77B 107.9 . . ? C83 C78 C79 117.2(5) . . ? C83 C78 C77 122.1(5) . . ? C79 C78 C77 120.7(5) . . ? C80 C79 C78 121.7(5) . . ? C80 C79 Cl11 118.2(4) . . ? C78 C79 Cl11 120.1(4) . . ? C81 C80 C79 119.0(5) . . ? C81 C80 H80 120.5 . . ? C79 C80 H80 120.5 . . ? C80 C81 C82 121.4(5) . . ? C80 C81 Cl12 118.6(4) . . ? C82 C81 Cl12 120.0(4) . . ? C83 C82 C81 118.1(5) . . ? C83 C82 H82 120.9 . . ? C81 C82 H82 120.9 . . ? C78 C83 C82 122.5(5) . . ? C78 C83 H83 118.7 . . ? C82 C83 H83 118.7 . . ? C89 C84 C85 118.4(5) . . ? C89 C84 C90 120.9(5) . . ? C85 C84 C90 120.7(6) . . ? C89 C84 Ru3 70.3(3) . . ? C85 C84 Ru3 69.7(3) . . ? C90 C84 Ru3 130.7(4) . . ? C86 C85 C84 120.5(5) . . ? C86 C85 Ru3 69.4(3) . . ? C84 C85 Ru3 72.7(3) . . ? C86 C85 H85 119.8 . . ? C84 C85 H85 119.8 . . ? Ru3 C85 H85 130.8 . . ? C85 C86 C87 122.4(5) . . ? C85 C86 Ru3 72.7(3) . . ? C87 C86 Ru3 72.7(3) . . ? C85 C86 H86 118.8 . . ? C87 C86 H86 118.8 . . ? Ru3 C86 H86 128.1 . . ? C88 C87 C86 115.8(5) . . ? C88 C87 C91 124.8(5) . . ? C86 C87 C91 119.3(5) . . ? C88 C87 Ru3 69.6(3) . . ? C86 C87 Ru3 68.6(3) . . ? C91 C87 Ru3 129.5(4) . . ? C89 C88 C87 122.2(5) . . ? C89 C88 Ru3 72.3(3) . . ? C87 C88 Ru3 72.4(3) . . ? C89 C88 H88 118.9 . . ? C87 C88 H88 118.9 . . ? Ru3 C88 H88 129.0 . . ? C84 C89 C88 120.7(5) . . ? C84 C89 Ru3 72.5(3) . . ? C88 C89 Ru3 69.7(3) . . ? C84 C89 H89 119.6 . . ? C88 C89 H89 119.6 . . ? Ru3 C89 H89 130.9 . . ? C84 C90 H90A 109.5 . . ? C84 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C84 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? C87 C91 C93 109.9(4) . . ? C87 C91 C92 113.4(4) . . ? C93 C91 C92 109.9(5) . . ? C87 C91 H91 107.8 . . ? C93 C91 H91 107.8 . . ? C92 C91 H91 107.8 . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C91 C93 H93A 109.5 . . ? C91 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C91 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? Cl15 C94 Cl14 110.6(4) . . ? Cl15 C94 Cl13 110.6(3) . . ? Cl14 C94 Cl13 109.8(3) . . ? Cl15 C94 H94 108.6 . . ? Cl14 C94 H94 108.6 . . ? Cl13 C94 H94 108.6 . . ? Cl17 C95 Cl18 110.1(3) . . ? Cl17 C95 Cl16 110.3(3) . . ? Cl18 C95 Cl16 109.8(3) . . ? Cl17 C95 H95 108.9 . . ? Cl18 C95 H95 108.9 . . ? Cl16 C95 H95 108.9 . . ? Cl19 C96 Cl20 109.5(3) . . ? Cl19 C96 Cl21 109.8(3) . . ? Cl20 C96 Cl21 111.0(3) . . ? Cl19 C96 H96 108.8 . . ? Cl20 C96 H96 108.8 . . ? Cl21 C96 H96 108.8 . . ? Cl24 C97 Cl22 110.3(3) . . ? Cl24 C97 Cl23 110.5(3) . . ? Cl22 C97 Cl23 109.2(3) . . ? Cl24 C97 H97 108.9 . . ? Cl22 C97 H97 108.9 . . ? Cl23 C97 H97 108.9 . . ? Cl26 C98 Cl25 109.9(3) . . ? Cl26 C98 Cl27 110.5(3) . . ? Cl25 C98 Cl27 111.3(3) . . ? Cl26 C98 H98 108.4 . . ? Cl25 C98 H98 108.4 . . ? Cl27 C98 H98 108.4 . . ? Cl29 C99 Cl28 110.9(3) . . ? Cl29 C99 Cl30 110.6(4) . . ? Cl28 C99 Cl30 110.4(3) . . ? Cl29 C99 H99 108.3 . . ? Cl28 C99 H99 108.3 . . ? Cl30 C99 H99 108.3 . . ? Cl32 C100 Cl33 110.4(4) . . ? Cl32 C100 Cl31 110.8(3) . . ? Cl33 C100 Cl31 111.1(3) . . ? Cl32 C100 H100 108.1 . . ? Cl33 C100 H100 108.1 . . ? Cl31 C100 H100 108.1 . . ? Cl36 C101 Cl35 110.9(4) . . ? Cl36 C101 Cl34 109.5(3) . . ? Cl35 C101 Cl34 109.6(3) . . ? Cl36 C101 H101 108.9 . . ? Cl35 C101 H101 108.9 . . ? Cl34 C101 H101 108.9 . . ? Cl39 C102 Cl37 110.2(3) . . ? Cl39 C102 Cl38 108.7(3) . . ? Cl37 C102 Cl38 110.3(4) . . ? Cl39 C102 H102 109.2 . . ? Cl37 C102 H102 109.2 . . ? Cl38 C102 H102 109.2 . . ? 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 C24 Ru1 N1 C1 -79.9(4) . . . . ? C26 Ru1 N1 C1 -132.1(4) . . . . ? C23 Ru1 N1 C1 -43.8(4) . . . . ? C25 Ru1 N1 C1 -115.0(4) . . . . ? C27 Ru1 N1 C1 -67.2(10) . . . . ? C22 Ru1 N1 C1 -24.2(5) . . . . ? Cl2 Ru1 N1 C1 147.6(4) . . . . ? Cl1 Ru1 N1 C1 57.9(4) . . . . ? C24 Ru1 N1 C3 91.9(4) . . . . ? C26 Ru1 N1 C3 39.7(5) . . . . ? C23 Ru1 N1 C3 128.0(4) . . . . ? C25 Ru1 N1 C3 56.8(4) . . . . ? C27 Ru1 N1 C3 104.6(9) . . . . ? C22 Ru1 N1 C3 147.6(4) . . . . ? Cl2 Ru1 N1 C3 -40.6(4) . . . . ? Cl1 Ru1 N1 C3 -130.3(4) . . . . ? C14 N4 N5 C8 -0.5(6) . . . . ? C15 N4 N5 C8 -179.4(5) . . . . ? C57 Ru2 N6 C32 128.3(4) . . . . ? C55 Ru2 N6 C32 77.9(4) . . . . ? C54 Ru2 N6 C32 41.1(4) . . . . ? C56 Ru2 N6 C32 112.0(4) . . . . ? C58 Ru2 N6 C32 49.4(10) . . . . ? C53 Ru2 N6 C32 19.4(5) . . . . ? Cl6 Ru2 N6 C32 -153.8(4) . . . . ? Cl5 Ru2 N6 C32 -63.4(4) . . . . ? C57 Ru2 N6 C33 -44.7(5) . . . . ? C55 Ru2 N6 C33 -95.1(4) . . . . ? C54 Ru2 N6 C33 -131.9(4) . . . . ? C56 Ru2 N6 C33 -61.0(4) . . . . ? C58 Ru2 N6 C33 -123.6(8) . . . . ? C53 Ru2 N6 C33 -153.6(4) . . . . ? Cl6 Ru2 N6 C33 33.2(4) . . . . ? Cl5 Ru2 N6 C33 123.6(4) . . . . ? C45 N9 N10 C39 1.1(5) . . . . ? C46 N9 N10 C39 178.2(4) . . . . ? C86 Ru3 N11 C63 75.7(4) . . . . ? C88 Ru3 N11 C63 131.8(4) . . . . ? C85 Ru3 N11 C63 41.9(4) . . . . ? C89 Ru3 N11 C63 90.4(9) . . . . ? C87 Ru3 N11 C63 112.5(4) . . . . ? C84 Ru3 N11 C63 25.0(5) . . . . ? Cl10 Ru3 N11 C63 -146.5(4) . . . . ? Cl9 Ru3 N11 C63 -56.8(4) . . . . ? C86 Ru3 N11 C65 -96.5(4) . . . . ? C88 Ru3 N11 C65 -40.4(5) . . . . ? C85 Ru3 N11 C65 -130.4(4) . . . . ? C89 Ru3 N11 C65 -81.9(9) . . . . ? C87 Ru3 N11 C65 -59.7(4) . . . . ? C84 Ru3 N11 C65 -147.2(4) . . . . ? Cl10 Ru3 N11 C65 41.3(4) . . . . ? Cl9 Ru3 N11 C65 130.9(4) . . . . ? C76 N14 N15 C70 1.4(6) . . . . ? C77 N14 N15 C70 -178.6(5) . . . . ? C3 N1 C1 N2 0.9(6) . . . . ? Ru1 N1 C1 N2 174.1(3) . . . . ? C2 N2 C1 N1 -0.4(6) . . . . ? C4 N2 C1 N1 -175.4(4) . . . . ? C1 N2 C2 C3 -0.3(6) . . . . ? C4 N2 C2 C3 174.7(5) . . . . ? N2 C2 C3 N1 0.9(6) . . . . ? C1 N1 C3 C2 -1.1(6) . . . . ? Ru1 N1 C3 C2 -174.1(3) . . . . ? C1 N2 C4 C5 113.1(5) . . . . ? C2 N2 C4 C5 -61.0(6) . . . . ? N2 C4 C5 C6 -56.6(6) . . . . ? C7 N3 C6 C5 131.7(5) . . . . ? C4 C5 C6 N3 -64.8(6) . . . . ? C6 N3 C7 O1 1.3(8) . . . . ? C6 N3 C7 C8 -178.5(4) . . . . ? N4 N5 C8 C9 0.2(6) . . . . ? N4 N5 C8 C7 179.6(4) . . . . ? O1 C7 C8 N5 -172.6(5) . . . . ? N3 C7 C8 N5 7.2(7) . . . . ? O1 C7 C8 C9 6.6(8) . . . . ? N3 C7 C8 C9 -173.5(5) . . . . ? N5 C8 C9 C10 179.2(6) . . . . ? C7 C8 C9 C10 -0.1(10) . . . . ? N5 C8 C9 C14 0.1(6) . . . . ? C7 C8 C9 C14 -179.3(5) . . . . ? C14 C9 C10 C11 0.5(7) . . . . ? C8 C9 C10 C11 -178.5(5) . . . . ? C9 C10 C11 C12 -1.0(8) . . . . ? C10 C11 C12 C13 0.4(9) . . . . ? C11 C12 C13 C14 0.7(8) . . . . ? N5 N4 C14 C9 0.5(6) . . . . ? C15 N4 C14 C9 179.3(5) . . . . ? N5 N4 C14 C13 -179.8(5) . . . . ? C15 N4 C14 C13 -1.0(9) . . . . ? C10 C9 C14 N4 -179.7(4) . . . . ? C8 C9 C14 N4 -0.3(5) . . . . ? C10 C9 C14 C13 0.6(8) . . . . ? C8 C9 C14 C13 180.0(5) . . . . ? C12 C13 C14 N4 179.2(5) . . . . ? C12 C13 C14 C9 -1.2(8) . . . . ? N5 N4 C15 C16 109.3(5) . . . . ? C14 N4 C15 C16 -69.4(7) . . . . ? N4 C15 C16 C17 -18.0(8) . . . . ? N4 C15 C16 C21 162.5(5) . . . . ? C21 C16 C17 C18 -2.0(8) . . . . ? C15 C16 C17 C18 178.5(5) . . . . ? C16 C17 C18 C19 0.5(9) . . . . ? C17 C18 C19 C20 1.0(9) . . . . ? C17 C18 C19 Cl3 -178.2(4) . . . . ? C18 C19 C20 C21 -0.9(8) . . . . ? Cl3 C19 C20 C21 178.3(4) . . . . ? C19 C20 C21 C16 -0.7(8) . . . . ? C19 C20 C21 Cl4 178.1(4) . . . . ? C17 C16 C21 C20 2.1(8) . . . . ? C15 C16 C21 C20 -178.4(5) . . . . ? C17 C16 C21 Cl4 -176.7(4) . . . . ? C15 C16 C21 Cl4 2.9(7) . . . . ? N1 Ru1 C22 C23 -32.8(4) . . . . ? C24 Ru1 C22 C23 29.8(3) . . . . ? C26 Ru1 C22 C23 104.1(3) . . . . ? C25 Ru1 C22 C23 67.0(3) . . . . ? C27 Ru1 C22 C23 132.9(4) . . . . ? Cl2 Ru1 C22 C23 160.1(2) . . . . ? Cl1 Ru1 C22 C23 -113.7(3) . . . . ? N1 Ru1 C22 C27 -165.7(3) . . . . ? C24 Ru1 C22 C27 -103.2(3) . . . . ? C26 Ru1 C22 C27 -28.8(3) . . . . ? C23 Ru1 C22 C27 -132.9(4) . . . . ? C25 Ru1 C22 C27 -66.0(3) . . . . ? Cl2 Ru1 C22 C27 27.2(4) . . . . ? Cl1 Ru1 C22 C27 113.3(3) . . . . ? N1 Ru1 C22 C28 81.0(6) . . . . ? C24 Ru1 C22 C28 143.5(6) . . . . ? C26 Ru1 C22 C28 -142.2(6) . . . . ? C23 Ru1 C22 C28 113.7(7) . . . . ? C25 Ru1 C22 C28 -179.3(6) . . . . ? C27 Ru1 C22 C28 -113.3(6) . . . . ? Cl2 Ru1 C22 C28 -86.2(6) . . . . ? Cl1 Ru1 C22 C28 0.0(5) . . . . ? C27 C22 C23 C24 -0.2(7) . . . . ? C28 C22 C23 C24 -179.6(4) . . . . ? Ru1 C22 C23 C24 -52.6(4) . . . . ? C27 C22 C23 Ru1 52.5(4) . . . . ? C28 C22 C23 Ru1 -127.0(5) . . . . ? N1 Ru1 C23 C22 156.6(3) . . . . ? C24 Ru1 C23 C22 -132.0(5) . . . . ? C26 Ru1 C23 C22 -65.8(3) . . . . ? C25 Ru1 C23 C22 -103.6(4) . . . . ? C27 Ru1 C23 C22 -28.8(3) . . . . ? Cl2 Ru1 C23 C22 -87.5(6) . . . . ? Cl1 Ru1 C23 C22 69.5(3) . . . . ? N1 Ru1 C23 C24 -71.4(3) . . . . ? C26 Ru1 C23 C24 66.1(3) . . . . ? C25 Ru1 C23 C24 28.4(3) . . . . ? C27 Ru1 C23 C24 103.2(4) . . . . ? C22 Ru1 C23 C24 132.0(5) . . . . ? Cl2 Ru1 C23 C24 44.5(8) . . . . ? Cl1 Ru1 C23 C24 -158.5(3) . . . . ? C22 C23 C24 C25 -1.5(7) . . . . ? Ru1 C23 C24 C25 -55.8(4) . . . . ? C22 C23 C24 Ru1 54.3(4) . . . . ? N1 Ru1 C24 C23 111.1(3) . . . . ? C26 Ru1 C24 C23 -103.5(3) . . . . ? C25 Ru1 C24 C23 -133.9(5) . . . . ? C27 Ru1 C24 C23 -66.1(3) . . . . ? C22 Ru1 C24 C23 -29.2(3) . . . . ? Cl2 Ru1 C24 C23 -168.1(3) . . . . ? Cl1 Ru1 C24 C23 31.7(4) . . . . ? N1 Ru1 C24 C25 -115.0(3) . . . . ? C26 Ru1 C24 C25 30.4(3) . . . . ? C23 Ru1 C24 C25 133.9(5) . . . . ? C27 Ru1 C24 C25 67.8(3) . . . . ? C22 Ru1 C24 C25 104.7(3) . . . . ? Cl2 Ru1 C24 C25 -34.3(4) . . . . ? Cl1 Ru1 C24 C25 165.6(2) . . . . ? C23 C24 C25 C26 3.4(7) . . . . ? Ru1 C24 C25 C26 -52.1(4) . . . . ? C23 C24 C25 C29 -178.8(4) . . . . ? Ru1 C24 C25 C29 125.7(4) . . . . ? C23 C24 C25 Ru1 55.5(4) . . . . ? N1 Ru1 C25 C24 68.0(3) . . . . ? C26 Ru1 C25 C24 -130.5(4) . . . . ? C23 Ru1 C25 C24 -28.5(3) . . . . ? C27 Ru1 C25 C24 -101.9(3) . . . . ? C22 Ru1 C25 C24 -65.3(3) . . . . ? Cl2 Ru1 C25 C24 155.0(3) . . . . ? Cl1 Ru1 C25 C24 -69.1(9) . . . . ? N1 Ru1 C25 C26 -161.5(3) . . . . ? C24 Ru1 C25 C26 130.5(4) . . . . ? C23 Ru1 C25 C26 102.0(3) . . . . ? C27 Ru1 C25 C26 28.6(3) . . . . ? C22 Ru1 C25 C26 65.2(3) . . . . ? Cl2 Ru1 C25 C26 -74.5(3) . . . . ? Cl1 Ru1 C25 C26 61.4(9) . . . . ? N1 Ru1 C25 C29 -43.9(5) . . . . ? C24 Ru1 C25 C29 -112.0(6) . . . . ? C26 Ru1 C25 C29 117.5(6) . . . . ? C23 Ru1 C25 C29 -140.5(6) . . . . ? C27 Ru1 C25 C29 146.1(6) . . . . ? C22 Ru1 C25 C29 -177.3(5) . . . . ? Cl2 Ru1 C25 C29 43.0(5) . . . . ? Cl1 Ru1 C25 C29 179.0(6) . . . . ? C24 C25 C26 C27 -3.8(7) . . . . ? C29 C25 C26 C27 178.4(5) . . . . ? Ru1 C25 C26 C27 -55.5(4) . . . . ? C24 C25 C26 Ru1 51.6(4) . . . . ? C29 C25 C26 Ru1 -126.1(5) . . . . ? N1 Ru1 C26 C27 161.1(3) . . . . ? C24 Ru1 C26 C27 103.0(3) . . . . ? C23 Ru1 C26 C27 65.3(3) . . . . ? C25 Ru1 C26 C27 133.4(4) . . . . ? C22 Ru1 C26 C27 28.5(3) . . . . ? Cl2 Ru1 C26 C27 -119.3(3) . . . . ? Cl1 Ru1 C26 C27 -33.4(4) . . . . ? N1 Ru1 C26 C25 27.7(4) . . . . ? C24 Ru1 C26 C25 -30.4(3) . . . . ? C23 Ru1 C26 C25 -68.1(3) . . . . ? C27 Ru1 C26 C25 -133.4(4) . . . . ? C22 Ru1 C26 C25 -104.8(3) . . . . ? Cl2 Ru1 C26 C25 107.3(3) . . . . ? Cl1 Ru1 C26 C25 -166.7(2) . . . . ? C25 C26 C27 C22 2.4(7) . . . . ? Ru1 C26 C27 C22 -52.9(4) . . . . ? C25 C26 C27 Ru1 55.3(4) . . . . ? C23 C22 C27 C26 -0.3(7) . . . . ? C28 C22 C27 C26 179.2(4) . . . . ? Ru1 C22 C27 C26 51.7(4) . . . . ? C23 C22 C27 Ru1 -52.0(4) . . . . ? C28 C22 C27 Ru1 127.4(5) . . . . ? N1 Ru1 C27 C26 -79.5(9) . . . . ? C24 Ru1 C27 C26 -66.6(3) . . . . ? C23 Ru1 C27 C26 -104.4(3) . . . . ? C25 Ru1 C27 C26 -28.8(3) . . . . ? C22 Ru1 C27 C26 -133.2(4) . . . . ? Cl2 Ru1 C27 C26 64.4(3) . . . . ? Cl1 Ru1 C27 C26 157.0(3) . . . . ? N1 Ru1 C27 C22 53.7(9) . . . . ? C24 Ru1 C27 C22 66.6(3) . . . . ? C26 Ru1 C27 C22 133.2(4) . . . . ? C23 Ru1 C27 C22 28.8(3) . . . . ? C25 Ru1 C27 C22 104.4(3) . . . . ? Cl2 Ru1 C27 C22 -162.4(2) . . . . ? Cl1 Ru1 C27 C22 -69.8(3) . . . . ? C24 C25 C29 C30 -162.4(5) . . . . ? C26 C25 C29 C30 15.3(7) . . . . ? Ru1 C25 C29 C30 -75.8(7) . . . . ? C24 C25 C29 C31 73.5(7) . . . . ? C26 C25 C29 C31 -108.8(6) . . . . ? Ru1 C25 C29 C31 160.1(5) . . . . ? C33 N6 C32 N7 -1.2(5) . . . . ? Ru2 N6 C32 N7 -175.6(3) . . . . ? C34 N7 C32 N6 1.4(6) . . . . ? C35 N7 C32 N6 175.4(4) . . . . ? C32 N6 C33 C34 0.6(6) . . . . ? Ru2 N6 C33 C34 174.6(3) . . . . ? N6 C33 C34 N7 0.2(6) . . . . ? C32 N7 C34 C33 -1.0(6) . . . . ? C35 N7 C34 C33 -174.9(4) . . . . ? C32 N7 C35 C36 -113.6(5) . . . . ? C34 N7 C35 C36 59.2(6) . . . . ? N7 C35 C36 C37 57.0(6) . . . . ? C38 N8 C37 C36 -131.1(5) . . . . ? C35 C36 C37 N8 63.7(6) . . . . ? C37 N8 C38 O2 -1.1(8) . . . . ? C37 N8 C38 C39 177.6(4) . . . . ? N9 N10 C39 C40 0.0(6) . . . . ? N9 N10 C39 C38 -177.4(4) . . . . ? O2 C38 C39 N10 179.0(5) . . . . ? N8 C38 C39 N10 0.2(7) . . . . ? O2 C38 C39 C40 2.0(8) . . . . ? N8 C38 C39 C40 -176.8(5) . . . . ? N10 C39 C40 C45 -1.1(6) . . . . ? C38 C39 C40 C45 176.1(5) . . . . ? N10 C39 C40 C41 179.9(5) . . . . ? C38 C39 C40 C41 -2.9(9) . . . . ? C45 C40 C41 C42 -1.1(7) . . . . ? C39 C40 C41 C42 177.8(5) . . . . ? C40 C41 C42 C43 0.5(8) . . . . ? C41 C42 C43 C44 1.3(8) . . . . ? C42 C43 C44 C45 -2.3(8) . . . . ? N10 N9 C45 C40 -1.8(6) . . . . ? C46 N9 C45 C40 -178.6(5) . . . . ? N10 N9 C45 C44 179.2(5) . . . . ? C46 N9 C45 C44 2.3(9) . . . . ? C41 C40 C45 N9 -179.1(4) . . . . ? C39 C40 C45 N9 1.7(5) . . . . ? C41 C40 C45 C44 0.0(7) . . . . ? C39 C40 C45 C44 -179.2(4) . . . . ? C43 C44 C45 N9 -179.4(5) . . . . ? C43 C44 C45 C40 1.7(7) . . . . ? N10 N9 C46 C47 -103.8(5) . . . . ? C45 N9 C46 C47 72.8(7) . . . . ? N9 C46 C47 C48 -163.4(5) . . . . ? N9 C46 C47 C52 17.0(7) . . . . ? C52 C47 C48 C49 0.2(8) . . . . ? C46 C47 C48 C49 -179.4(5) . . . . ? C52 C47 C48 Cl7 179.2(4) . . . . ? C46 C47 C48 Cl7 -0.4(7) . . . . ? C47 C48 C49 C50 -0.3(8) . . . . ? Cl7 C48 C49 C50 -179.3(4) . . . . ? C48 C49 C50 C51 0.4(8) . . . . ? C48 C49 C50 Cl8 178.6(4) . . . . ? C49 C50 C51 C52 -0.3(9) . . . . ? Cl8 C50 C51 C52 -178.5(4) . . . . ? C48 C47 C52 C51 -0.1(8) . . . . ? C46 C47 C52 C51 179.4(5) . . . . ? C50 C51 C52 C47 0.2(8) . . . . ? N6 Ru2 C53 C58 169.2(3) . . . . ? C57 Ru2 C53 C58 28.6(3) . . . . ? C55 Ru2 C53 C58 103.0(3) . . . . ? C54 Ru2 C53 C58 132.6(5) . . . . ? C56 Ru2 C53 C58 66.0(3) . . . . ? Cl6 Ru2 C53 C58 -21.8(4) . . . . ? Cl5 Ru2 C53 C58 -109.0(3) . . . . ? N6 Ru2 C53 C54 36.7(4) . . . . ? C57 Ru2 C53 C54 -104.0(3) . . . . ? C55 Ru2 C53 C54 -29.6(3) . . . . ? C56 Ru2 C53 C54 -66.6(3) . . . . ? C58 Ru2 C53 C54 -132.6(5) . . . . ? Cl6 Ru2 C53 C54 -154.3(3) . . . . ? Cl5 Ru2 C53 C54 118.4(3) . . . . ? N6 Ru2 C53 C59 -76.7(6) . . . . ? C57 Ru2 C53 C59 142.7(6) . . . . ? C55 Ru2 C53 C59 -143.0(6) . . . . ? C54 Ru2 C53 C59 -113.3(7) . . . . ? C56 Ru2 C53 C59 -179.9(6) . . . . ? C58 Ru2 C53 C59 114.1(6) . . . . ? Cl6 Ru2 C53 C59 92.3(6) . . . . ? Cl5 Ru2 C53 C59 5.1(5) . . . . ? C58 C53 C54 C55 1.8(7) . . . . ? C59 C53 C54 C55 180.0(5) . . . . ? Ru2 C53 C54 C55 53.4(4) . . . . ? C58 C53 C54 Ru2 -51.6(4) . . . . ? C59 C53 C54 Ru2 126.6(5) . . . . ? N6 Ru2 C54 C53 -153.1(3) . . . . ? C57 Ru2 C54 C53 65.8(3) . . . . ? C55 Ru2 C54 C53 132.3(5) . . . . ? C56 Ru2 C54 C53 103.9(4) . . . . ? C58 Ru2 C54 C53 28.9(3) . . . . ? Cl6 Ru2 C54 C53 99.0(5) . . . . ? Cl5 Ru2 C54 C53 -65.5(3) . . . . ? N6 Ru2 C54 C55 74.5(3) . . . . ? C57 Ru2 C54 C55 -66.5(3) . . . . ? C56 Ru2 C54 C55 -28.4(3) . . . . ? C58 Ru2 C54 C55 -103.4(4) . . . . ? C53 Ru2 C54 C55 -132.3(5) . . . . ? Cl6 Ru2 C54 C55 -33.3(7) . . . . ? Cl5 Ru2 C54 C55 162.1(3) . . . . ? C53 C54 C55 C56 -0.6(7) . . . . ? Ru2 C54 C55 C56 54.4(4) . . . . ? C53 C54 C55 Ru2 -55.0(4) . . . . ? N6 Ru2 C55 C56 118.5(3) . . . . ? C57 Ru2 C55 C56 -30.5(3) . . . . ? C54 Ru2 C55 C56 -133.6(5) . . . . ? C58 Ru2 C55 C56 -67.8(3) . . . . ? C53 Ru2 C55 C56 -104.6(3) . . . . ? Cl6 Ru2 C55 C56 35.6(3) . . . . ? Cl5 Ru2 C55 C56 -161.5(2) . . . . ? N6 Ru2 C55 C54 -107.9(3) . . . . ? C57 Ru2 C55 C54 103.1(3) . . . . ? C56 Ru2 C55 C54 133.6(5) . . . . ? C58 Ru2 C55 C54 65.8(3) . . . . ? C53 Ru2 C55 C54 28.9(3) . . . . ? Cl6 Ru2 C55 C54 169.2(2) . . . . ? Cl5 Ru2 C55 C54 -28.0(4) . . . . ? C54 C55 C56 C57 -1.4(7) . . . . ? Ru2 C55 C56 C57 52.7(4) . . . . ? C54 C55 C56 C60 -178.8(4) . . . . ? Ru2 C55 C56 C60 -124.7(5) . . . . ? C54 C55 C56 Ru2 -54.1(4) . . . . ? N6 Ru2 C56 C55 -65.6(3) . . . . ? C57 Ru2 C56 C55 130.7(4) . . . . ? C54 Ru2 C56 C55 28.8(3) . . . . ? C58 Ru2 C56 C55 102.0(3) . . . . ? C53 Ru2 C56 C55 65.5(3) . . . . ? Cl6 Ru2 C56 C55 -152.5(3) . . . . ? Cl5 Ru2 C56 C55 91.2(8) . . . . ? N6 Ru2 C56 C57 163.7(3) . . . . ? C55 Ru2 C56 C57 -130.7(4) . . . . ? C54 Ru2 C56 C57 -101.9(3) . . . . ? C58 Ru2 C56 C57 -28.7(3) . . . . ? C53 Ru2 C56 C57 -65.2(3) . . . . ? Cl6 Ru2 C56 C57 76.8(3) . . . . ? Cl5 Ru2 C56 C57 -39.5(9) . . . . ? N6 Ru2 C56 C60 53.0(5) . . . . ? C57 Ru2 C56 C60 -110.7(6) . . . . ? C55 Ru2 C56 C60 118.6(6) . . . . ? C54 Ru2 C56 C60 147.4(5) . . . . ? C58 Ru2 C56 C60 -139.4(5) . . . . ? C53 Ru2 C56 C60 -175.9(5) . . . . ? Cl6 Ru2 C56 C60 -33.9(5) . . . . ? Cl5 Ru2 C56 C60 -150.2(5) . . . . ? C55 C56 C57 C58 2.2(7) . . . . ? C60 C56 C57 C58 179.8(4) . . . . ? Ru2 C56 C57 C58 55.0(4) . . . . ? C55 C56 C57 Ru2 -52.9(4) . . . . ? C60 C56 C57 Ru2 124.7(4) . . . . ? N6 Ru2 C57 C58 -158.7(3) . . . . ? C55 Ru2 C57 C58 -102.9(3) . . . . ? C54 Ru2 C57 C58 -65.0(3) . . . . ? C56 Ru2 C57 C58 -133.0(4) . . . . ? C53 Ru2 C57 C58 -28.3(3) . . . . ? Cl6 Ru2 C57 C58 123.5(3) . . . . ? Cl5 Ru2 C57 C58 37.1(4) . . . . ? N6 Ru2 C57 C56 -25.7(4) . . . . ? C55 Ru2 C57 C56 30.1(3) . . . . ? C54 Ru2 C57 C56 68.0(3) . . . . ? C58 Ru2 C57 C56 133.0(4) . . . . ? C53 Ru2 C57 C56 104.7(3) . . . . ? Cl6 Ru2 C57 C56 -103.5(3) . . . . ? Cl5 Ru2 C57 C56 170.1(2) . . . . ? C56 C57 C58 C53 -1.0(8) . . . . ? Ru2 C57 C58 C53 53.9(5) . . . . ? C56 C57 C58 Ru2 -54.9(4) . . . . ? C54 C53 C58 C57 -1.1(8) . . . . ? C59 C53 C58 C57 -179.2(5) . . . . ? Ru2 C53 C58 C57 -52.5(4) . . . . ? C54 C53 C58 Ru2 51.4(4) . . . . ? C59 C53 C58 Ru2 -126.7(5) . . . . ? N6 Ru2 C58 C57 95.7(8) . . . . ? C55 Ru2 C58 C57 66.7(3) . . . . ? C54 Ru2 C58 C57 104.6(3) . . . . ? C56 Ru2 C58 C57 29.2(3) . . . . ? C53 Ru2 C58 C57 133.6(4) . . . . ? Cl6 Ru2 C58 C57 -60.1(3) . . . . ? Cl5 Ru2 C58 C57 -153.0(3) . . . . ? N6 Ru2 C58 C53 -37.9(9) . . . . ? C57 Ru2 C58 C53 -133.6(4) . . . . ? C55 Ru2 C58 C53 -66.9(3) . . . . ? C54 Ru2 C58 C53 -29.0(3) . . . . ? C56 Ru2 C58 C53 -104.4(3) . . . . ? Cl6 Ru2 C58 C53 166.3(3) . . . . ? Cl5 Ru2 C58 C53 73.4(3) . . . . ? C55 C56 C60 C61 7.0(7) . . . . ? C57 C56 C60 C61 -170.4(5) . . . . ? Ru2 C56 C60 C61 -84.3(6) . . . . ? C55 C56 C60 C62 -116.8(6) . . . . ? C57 C56 C60 C62 65.8(6) . . . . ? Ru2 C56 C60 C62 151.9(4) . . . . ? C65 N11 C63 N12 -0.4(5) . . . . ? Ru3 N11 C63 N12 -174.0(3) . . . . ? C64 N12 C63 N11 -0.3(5) . . . . ? C66 N12 C63 N11 174.8(4) . . . . ? C63 N12 C64 C65 0.9(5) . . . . ? C66 N12 C64 C65 -174.3(4) . . . . ? N12 C64 C65 N11 -1.2(6) . . . . ? C63 N11 C65 C64 1.0(6) . . . . ? Ru3 N11 C65 C64 174.4(3) . . . . ? C63 N12 C66 C67 -110.0(5) . . . . ? C64 N12 C66 C67 64.3(6) . . . . ? N12 C66 C67 C68 57.3(6) . . . . ? C69 N13 C68 C67 -130.4(5) . . . . ? C66 C67 C68 N13 63.9(6) . . . . ? C68 N13 C69 O3 -2.0(8) . . . . ? C68 N13 C69 C70 177.8(4) . . . . ? N14 N15 C70 C71 -0.9(6) . . . . ? N14 N15 C70 C69 -178.2(4) . . . . ? O3 C69 C70 N15 175.6(5) . . . . ? N13 C69 C70 N15 -4.2(7) . . . . ? O3 C69 C70 C71 -1.3(8) . . . . ? N13 C69 C70 C71 178.9(5) . . . . ? N15 C70 C71 C72 178.5(6) . . . . ? C69 C70 C71 C72 -4.5(10) . . . . ? N15 C70 C71 C76 0.1(6) . . . . ? C69 C70 C71 C76 177.2(5) . . . . ? C76 C71 C72 C73 -1.9(7) . . . . ? C70 C71 C72 C73 180.0(5) . . . . ? C71 C72 C73 C74 1.1(8) . . . . ? C72 C73 C74 C75 0.2(8) . . . . ? C73 C74 C75 C76 -0.7(8) . . . . ? N15 N14 C76 C75 179.2(5) . . . . ? C77 N14 C76 C75 -0.8(9) . . . . ? N15 N14 C76 C71 -1.3(6) . . . . ? C77 N14 C76 C71 178.7(5) . . . . ? C74 C75 C76 N14 179.1(5) . . . . ? C74 C75 C76 C71 -0.2(8) . . . . ? C72 C71 C76 N14 -178.0(4) . . . . ? C70 C71 C76 N14 0.7(5) . . . . ? C72 C71 C76 C75 1.5(8) . . . . ? C70 C71 C76 C75 -179.8(5) . . . . ? N15 N14 C77 C78 -113.0(5) . . . . ? C76 N14 C77 C78 67.0(7) . . . . ? N14 C77 C78 C83 33.7(7) . . . . ? N14 C77 C78 C79 -146.0(5) . . . . ? C83 C78 C79 C80 -0.1(8) . . . . ? C77 C78 C79 C80 179.6(5) . . . . ? C83 C78 C79 Cl11 -179.5(4) . . . . ? C77 C78 C79 Cl11 0.3(7) . . . . ? C78 C79 C80 C81 -0.3(8) . . . . ? Cl11 C79 C80 C81 179.1(4) . . . . ? C79 C80 C81 C82 0.5(9) . . . . ? C79 C80 C81 Cl12 -177.5(4) . . . . ? C80 C81 C82 C83 -0.2(9) . . . . ? Cl12 C81 C82 C83 177.7(4) . . . . ? C79 C78 C83 C82 0.4(8) . . . . ? C77 C78 C83 C82 -179.3(5) . . . . ? C81 C82 C83 C78 -0.2(9) . . . . ? N11 Ru3 C84 C89 159.6(3) . . . . ? C86 Ru3 C84 C89 103.4(3) . . . . ? C88 Ru3 C84 C89 28.8(3) . . . . ? C85 Ru3 C84 C89 132.2(5) . . . . ? C87 Ru3 C84 C89 65.7(3) . . . . ? Cl10 Ru3 C84 C89 -32.6(4) . . . . ? Cl9 Ru3 C84 C89 -119.7(3) . . . . ? N11 Ru3 C84 C85 27.4(5) . . . . ? C86 Ru3 C84 C85 -28.8(3) . . . . ? C88 Ru3 C84 C85 -103.3(4) . . . . ? C89 Ru3 C84 C85 -132.2(5) . . . . ? C87 Ru3 C84 C85 -66.5(4) . . . . ? Cl10 Ru3 C84 C85 -164.8(3) . . . . ? Cl9 Ru3 C84 C85 108.1(3) . . . . ? N11 Ru3 C84 C90 -86.2(6) . . . . ? C86 Ru3 C84 C90 -142.4(6) . . . . ? C88 Ru3 C84 C90 143.0(6) . . . . ? C85 Ru3 C84 C90 -113.6(7) . . . . ? C89 Ru3 C84 C90 114.2(7) . . . . ? C87 Ru3 C84 C90 179.9(6) . . . . ? Cl10 Ru3 C84 C90 81.6(6) . . . . ? Cl9 Ru3 C84 C90 -5.5(6) . . . . ? C89 C84 C85 C86 -0.1(8) . . . . ? C90 C84 C85 C86 178.4(5) . . . . ? Ru3 C84 C85 C86 52.4(4) . . . . ? C89 C84 C85 Ru3 -52.5(4) . . . . ? C90 C84 C85 Ru3 126.0(5) . . . . ? N11 Ru3 C85 C86 65.0(4) . . . . ? C88 Ru3 C85 C86 -66.9(3) . . . . ? C89 Ru3 C85 C86 -104.1(4) . . . . ? C87 Ru3 C85 C86 -29.2(3) . . . . ? C84 Ru3 C85 C86 -133.2(5) . . . . ? Cl10 Ru3 C85 C86 -70.7(8) . . . . ? Cl9 Ru3 C85 C86 152.4(3) . . . . ? N11 Ru3 C85 C84 -161.8(3) . . . . ? C86 Ru3 C85 C84 133.2(5) . . . . ? C88 Ru3 C85 C84 66.3(4) . . . . ? C89 Ru3 C85 C84 29.0(3) . . . . ? C87 Ru3 C85 C84 104.0(4) . . . . ? Cl10 Ru3 C85 C84 62.4(8) . . . . ? Cl9 Ru3 C85 C84 -74.5(3) . . . . ? C84 C85 C86 C87 1.6(8) . . . . ? Ru3 C85 C86 C87 55.5(4) . . . . ? C84 C85 C86 Ru3 -53.9(4) . . . . ? N11 Ru3 C86 C85 -118.2(3) . . . . ? C88 Ru3 C86 C85 102.8(4) . . . . ? C89 Ru3 C86 C85 65.2(3) . . . . ? C87 Ru3 C86 C85 133.2(5) . . . . ? C84 Ru3 C86 C85 28.6(3) . . . . ? Cl10 Ru3 C86 C85 163.4(3) . . . . ? Cl9 Ru3 C86 C85 -37.9(4) . . . . ? N11 Ru3 C86 C87 108.6(3) . . . . ? C88 Ru3 C86 C87 -30.4(3) . . . . ? C85 Ru3 C86 C87 -133.2(5) . . . . ? C89 Ru3 C86 C87 -68.0(3) . . . . ? C84 Ru3 C86 C87 -104.6(3) . . . . ? Cl10 Ru3 C86 C87 30.2(4) . . . . ? Cl9 Ru3 C86 C87 -171.1(2) . . . . ? C85 C86 C87 C88 -2.7(7) . . . . ? Ru3 C86 C87 C88 52.8(4) . . . . ? C85 C86 C87 C91 -179.8(5) . . . . ? Ru3 C86 C87 C91 -124.3(5) . . . . ? C85 C86 C87 Ru3 -55.5(4) . . . . ? N11 Ru3 C87 C88 156.8(3) . . . . ? C86 Ru3 C87 C88 -130.1(4) . . . . ? C85 Ru3 C87 C88 -101.6(3) . . . . ? C89 Ru3 C87 C88 -28.6(3) . . . . ? C84 Ru3 C87 C88 -64.8(3) . . . . ? Cl10 Ru3 C87 C88 70.4(3) . . . . ? Cl9 Ru3 C87 C88 -93.8(8) . . . . ? N11 Ru3 C87 C86 -73.1(3) . . . . ? C88 Ru3 C87 C86 130.1(4) . . . . ? C85 Ru3 C87 C86 28.6(3) . . . . ? C89 Ru3 C87 C86 101.5(3) . . . . ? C84 Ru3 C87 C86 65.3(3) . . . . ? Cl10 Ru3 C87 C86 -159.5(3) . . . . ? Cl9 Ru3 C87 C86 36.4(9) . . . . ? N11 Ru3 C87 C91 37.9(5) . . . . ? C86 Ru3 C87 C91 111.0(6) . . . . ? C88 Ru3 C87 C91 -118.9(6) . . . . ? C85 Ru3 C87 C91 139.6(5) . . . . ? C89 Ru3 C87 C91 -147.4(5) . . . . ? C84 Ru3 C87 C91 176.4(5) . . . . ? Cl10 Ru3 C87 C91 -48.5(5) . . . . ? Cl9 Ru3 C87 C91 147.4(6) . . . . ? C86 C87 C88 C89 2.4(7) . . . . ? C91 C87 C88 C89 179.3(5) . . . . ? Ru3 C87 C88 C89 54.7(5) . . . . ? C86 C87 C88 Ru3 -52.3(4) . . . . ? C91 C87 C88 Ru3 124.7(5) . . . . ? N11 Ru3 C88 C89 -165.6(3) . . . . ? C86 Ru3 C88 C89 -102.6(3) . . . . ? C85 Ru3 C88 C89 -65.3(3) . . . . ? C87 Ru3 C88 C89 -133.5(5) . . . . ? C84 Ru3 C88 C89 -28.2(3) . . . . ? Cl10 Ru3 C88 C89 113.9(3) . . . . ? Cl9 Ru3 C88 C89 28.4(4) . . . . ? N11 Ru3 C88 C87 -32.0(4) . . . . ? C86 Ru3 C88 C87 30.9(3) . . . . ? C85 Ru3 C88 C87 68.3(3) . . . . ? C89 Ru3 C88 C87 133.5(5) . . . . ? C84 Ru3 C88 C87 105.3(3) . . . . ? Cl10 Ru3 C88 C87 -112.5(3) . . . . ? Cl9 Ru3 C88 C87 161.9(2) . . . . ? C85 C84 C89 C88 -0.2(8) . . . . ? C90 C84 C89 C88 -178.7(5) . . . . ? Ru3 C84 C89 C88 -52.4(4) . . . . ? C85 C84 C89 Ru3 52.2(4) . . . . ? C90 C84 C89 Ru3 -126.3(5) . . . . ? C87 C88 C89 C84 -1.0(8) . . . . ? Ru3 C88 C89 C84 53.7(5) . . . . ? C87 C88 C89 Ru3 -54.7(5) . . . . ? N11 Ru3 C89 C84 -81.2(9) . . . . ? C86 Ru3 C89 C84 -66.4(3) . . . . ? C88 Ru3 C89 C84 -133.4(5) . . . . ? C85 Ru3 C89 C84 -29.3(3) . . . . ? C87 Ru3 C89 C84 -104.8(3) . . . . ? Cl10 Ru3 C89 C84 157.3(3) . . . . ? Cl9 Ru3 C89 C84 64.6(3) . . . . ? N11 Ru3 C89 C88 52.2(9) . . . . ? C86 Ru3 C89 C88 67.0(3) . . . . ? C85 Ru3 C89 C88 104.1(3) . . . . ? C87 Ru3 C89 C88 28.6(3) . . . . ? C84 Ru3 C89 C88 133.4(5) . . . . ? Cl10 Ru3 C89 C88 -69.2(3) . . . . ? Cl9 Ru3 C89 C88 -162.0(3) . . . . ? C88 C87 C91 C93 111.1(6) . . . . ? C86 C87 C91 C93 -72.1(7) . . . . ? Ru3 C87 C91 C93 -157.6(4) . . . . ? C88 C87 C91 C92 -12.3(8) . . . . ? C86 C87 C91 C92 164.5(5) . . . . ? Ru3 C87 C91 C92 79.1(6) . . . . ? _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 1.089 _refine_diff_density_min -1.014 _refine_diff_density_rms 0.113 _iucr_refine_instructions_details ; TITL DG24 in P-1 CELL 0.71073 17.4680 20.4319 21.6099 90.5013 105.7119 112.6890 ZERR 6.00 0.0009 0.0015 0.0016 0.0075 0.0076 0.0087 LATT 1 SFAC C H N O CL RU UNIT 204 216 30 6 78 6 REM ---------------------------------------------------------- REM Data collection: Bruker Nonius APEX II CCD REM Absorption correction: SADABS REM Crystal habit: prismatic; Crystal colour: orange REM Mole 1 contains 3 independent Ru(II) complexes REM Mole 2 contains 9 CHCl3 solvent molecules REM ---------------------------------------------------------- L.S. 10 OMIT 2 -2 1 OMIT 9 -13 10 SIMU 0.02 C53 > C62 ACTA CONF SIZE 0.362 0.182 0.142 WPDB -2 BOND $H FMAP 2 PLAN 10 TEMP -173 WGHT 0.012500 11.395801 FVAR 0.13532 MOLE 1 RU1 6 0.258412 0.168245 0.208941 11.00000 0.01106 0.01125 = 0.01107 0.00218 0.00269 0.00471 RU2 6 0.742917 0.157687 0.451665 11.00000 0.01087 0.01256 = 0.01145 0.00306 0.00302 0.00539 RU3 6 0.749495 0.507631 0.127804 11.00000 0.01201 0.01490 = 0.01275 0.00556 0.00395 0.00590 CL1 5 0.372351 0.285203 0.258740 11.00000 0.01591 0.01270 = 0.01496 0.00249 0.00372 0.00482 CL2 5 0.333081 0.166944 0.129005 11.00000 0.01619 0.01665 = 0.01138 0.00259 0.00474 0.00704 CL3 5 0.509081 0.526902 0.704657 11.00000 0.02444 0.02689 = 0.03072 0.00162 0.00382 0.00394 CL4 5 0.352851 0.276362 0.789618 11.00000 0.05637 0.02584 = 0.01779 0.00342 0.01523 0.01559 CL5 5 0.627894 0.040598 0.404579 11.00000 0.01699 0.01284 = 0.01582 0.00027 0.00463 0.00445 CL6 5 0.672903 0.163673 0.533448 11.00000 0.01777 0.01761 = 0.01348 0.00341 0.00623 0.00868 CL7 5 0.694539 0.075783 -0.120961 11.00000 0.03014 0.03043 = 0.01935 -0.00263 0.01055 0.00420 CL8 5 0.475021 -0.160626 -0.052599 11.00000 0.03111 0.02949 = 0.03344 -0.00529 0.00715 -0.00640 CL9 5 0.645477 0.387899 0.075663 11.00000 0.01710 0.01548 = 0.01495 0.00237 0.00482 0.00711 CL10 5 0.668063 0.499423 0.204360 11.00000 0.01729 0.01857 = 0.01330 0.00332 0.00453 0.00890 CL11 5 0.693782 0.375661 -0.438073 11.00000 0.03924 0.02766 = 0.02305 -0.00223 0.01800 0.00420 CL12 5 0.488361 0.138719 -0.361974 11.00000 0.03219 0.02455 = 0.03556 0.00560 0.00734 0.00224 O1 4 0.194184 0.064420 0.386130 11.00000 0.01889 0.02488 = 0.01342 0.00410 0.00140 0.01310 O2 4 0.817933 0.278319 0.282291 11.00000 0.01886 0.02273 = 0.01247 0.00126 0.00304 0.00875 O3 4 0.805615 0.605774 -0.050817 11.00000 0.01373 0.02219 = 0.01068 0.00060 -0.00095 0.00782 N1 3 0.343218 0.126929 0.267756 11.00000 0.01497 0.01263 = 0.01842 0.00542 0.00925 0.00625 N2 3 0.419488 0.100104 0.355044 11.00000 0.01455 0.01705 = 0.01178 0.00630 0.00328 0.00659 N3 3 0.293530 0.043823 0.467284 11.00000 0.01917 0.02449 = 0.01002 0.00100 0.00506 0.01217 AFIX 43 H3 2 0.320232 0.052137 0.509205 11.00000 -1.20000 AFIX 0 N4 3 0.252934 0.177887 0.584561 11.00000 0.02789 0.02136 = 0.01784 -0.00165 0.00125 0.01276 N5 3 0.278613 0.135331 0.553216 11.00000 0.02102 0.01417 = 0.02000 -0.00260 0.00288 0.00802 N6 3 0.658261 0.198910 0.392411 11.00000 0.00594 0.01241 = 0.01092 0.00453 -0.00078 0.00337 N7 3 0.583611 0.225425 0.303707 11.00000 0.01321 0.01195 = 0.01342 0.00272 0.00185 0.00651 N8 3 0.717451 0.295281 0.198877 11.00000 0.01757 0.01925 = 0.01981 0.00162 0.00233 0.00892 AFIX 43 H8 2 0.692886 0.286904 0.156658 11.00000 -1.20000 AFIX 0 N9 3 0.776014 0.171659 0.084065 11.00000 0.02327 0.01598 = 0.01607 -0.00492 0.00240 0.00636 N10 3 0.749626 0.215262 0.113481 11.00000 0.01680 0.01360 = 0.01892 0.00079 0.00607 0.00528 N11 3 0.659367 0.543023 0.067937 11.00000 0.01487 0.00755 = 0.01226 -0.00137 0.00143 0.00109 N12 3 0.580031 0.565654 -0.020515 11.00000 0.01248 0.01357 = 0.01308 0.00868 0.00475 0.00389 N13 3 0.704123 0.623023 -0.133441 11.00000 0.02305 0.01488 = 0.01116 0.00067 0.00316 0.01098 AFIX 43 H13 2 0.677217 0.613582 -0.175339 11.00000 -1.20000 AFIX 0 N14 3 0.744359 0.485726 -0.247291 11.00000 0.03384 0.01858 = 0.01523 0.00017 0.00673 0.01489 N15 3 0.721336 0.531458 -0.217308 11.00000 0.02684 0.01635 = 0.01565 0.00131 0.00473 0.01174 C1 1 0.373709 0.139707 0.331285 11.00000 0.01449 0.01190 = 0.01070 0.00237 0.00314 0.00556 AFIX 43 H1 2 0.364866 0.172379 0.357181 11.00000 -1.20000 AFIX 0 C2 1 0.416659 0.059443 0.302246 11.00000 0.02426 0.01558 = 0.02346 0.00455 0.01214 0.01134 AFIX 43 H2 2 0.443092 0.026454 0.303345 11.00000 -1.20000 AFIX 0 C3 1 0.369097 0.075565 0.248725 11.00000 0.02014 0.01768 = 0.01231 0.00598 0.00646 0.01236 AFIX 43 H3A 2 0.355660 0.055198 0.205430 11.00000 -1.20000 AFIX 0 C4 1 0.457921 0.096446 0.424057 11.00000 0.01431 0.02544 = 0.01221 0.00615 0.00245 0.00844 AFIX 23 H4A 2 0.452405 0.132468 0.451478 11.00000 -1.20000 H4B 2 0.520486 0.107294 0.432733 11.00000 -1.20000 AFIX 0 C5 1 0.411317 0.021617 0.440921 11.00000 0.02474 0.02513 = 0.01631 0.01183 0.01086 0.01742 AFIX 23 H5A 2 0.422251 -0.013243 0.416306 11.00000 -1.20000 H5B 2 0.436541 0.020566 0.487626 11.00000 -1.20000 AFIX 0 C6 1 0.313577 -0.001789 0.426307 11.00000 0.02246 0.01334 = 0.02163 0.00085 0.00908 0.00894 AFIX 23 H6A 2 0.288029 0.001042 0.380075 11.00000 -1.20000 H6B 2 0.287120 -0.052157 0.434164 11.00000 -1.20000 AFIX 0 C7 1 0.236895 0.073066 0.443866 11.00000 0.01726 0.00660 = 0.02186 0.00508 0.00936 0.00151 C8 1 0.226758 0.118936 0.492319 11.00000 0.01083 0.00974 = 0.01893 0.00311 0.00502 0.00269 C9 1 0.165514 0.151153 0.482431 11.00000 0.00811 0.01370 = 0.01985 0.00328 0.00269 0.00194 C10 1 0.098768 0.153578 0.431059 11.00000 0.01201 0.01066 = 0.02771 -0.00406 0.00728 -0.00165 AFIX 43 H10 2 0.084016 0.128168 0.389593 11.00000 -1.20000 AFIX 0 C11 1 0.054269 0.193922 0.441757 11.00000 0.01348 0.02041 = 0.04326 0.00508 0.00576 0.00699 AFIX 43 H11 2 0.009216 0.196740 0.406994 11.00000 -1.20000 AFIX 0 C12 1 0.075157 0.231183 0.504113 11.00000 0.02193 0.02245 = 0.05157 0.00596 0.02045 0.01252 AFIX 43 H12 2 0.043171 0.258065 0.509870 11.00000 -1.20000 AFIX 0 C13 1 0.139190 0.229622 0.555614 11.00000 0.02190 0.01480 = 0.03430 -0.00270 0.01279 0.00867 AFIX 43 H13A 2 0.152433 0.254148 0.597204 11.00000 -1.20000 AFIX 0 C14 1 0.185312 0.189057 0.543601 11.00000 0.02028 0.00750 = 0.02876 0.00081 0.00927 -0.00054 C15 1 0.297467 0.205852 0.652416 11.00000 0.04010 0.02997 = 0.01015 -0.00140 0.00326 0.01676 AFIX 23 H15A 2 0.335404 0.180772 0.670548 11.00000 -1.20000 H15B 2 0.253764 0.195285 0.676176 11.00000 -1.20000 AFIX 0 C16 1 0.352621 0.286350 0.663880 11.00000 0.02369 0.02519 = 0.01605 0.00112 0.00698 0.01350 C17 1 0.378917 0.325425 0.615613 11.00000 0.02959 0.03856 = 0.00533 -0.00011 0.00125 0.01337 AFIX 43 H17 2 0.363238 0.301122 0.573485 11.00000 -1.20000 AFIX 0 C18 1 0.427315 0.398759 0.626839 11.00000 0.02298 0.03620 = 0.02020 0.00768 0.00465 0.00701 AFIX 43 H18 2 0.444254 0.424564 0.593038 11.00000 -1.20000 AFIX 0 C19 1 0.450600 0.433832 0.689448 11.00000 0.01570 0.02453 = 0.02586 0.00303 0.00350 0.01037 C20 1 0.427660 0.397088 0.739105 11.00000 0.02376 0.03301 = 0.01457 0.00355 0.00390 0.01567 AFIX 43 H20 2 0.444508 0.421383 0.781412 11.00000 -1.20000 AFIX 0 C21 1 0.379067 0.323300 0.725985 11.00000 0.02533 0.02716 = 0.01028 0.00432 0.00654 0.01446 C22 1 0.163056 0.208045 0.226158 11.00000 0.00546 0.01360 = 0.02432 0.00186 0.00187 0.00211 C23 1 0.166338 0.152539 0.264567 11.00000 0.00987 0.01609 = 0.01740 -0.00175 0.00639 0.00155 AFIX 43 H23 2 0.175759 0.159703 0.309967 11.00000 -1.20000 AFIX 0 C24 1 0.155341 0.086079 0.234210 11.00000 0.01040 0.01913 = 0.02249 0.01117 0.01067 0.00678 AFIX 43 H24 2 0.159063 0.049843 0.260619 11.00000 -1.20000 AFIX 0 C25 1 0.139047 0.071120 0.166282 11.00000 0.00344 0.01813 = 0.01764 -0.00143 0.00211 -0.00041 C26 1 0.138992 0.129019 0.129608 11.00000 0.00725 0.02698 = 0.01040 0.00631 0.00273 0.00621 AFIX 43 H26 2 0.131982 0.122505 0.084522 11.00000 -1.20000 AFIX 0 C27 1 0.149042 0.196057 0.158079 11.00000 0.01026 0.01864 = 0.01787 0.00939 0.00368 0.00943 AFIX 43 H27 2 0.146429 0.232671 0.131860 11.00000 -1.20000 AFIX 0 C28 1 0.174923 0.279221 0.256587 11.00000 0.02509 0.02110 = 0.03246 0.00614 0.01049 0.01533 AFIX 33 H28A 2 0.117937 0.279282 0.253509 11.00000 -1.50000 H28B 2 0.205380 0.317301 0.233791 11.00000 -1.50000 H28C 2 0.209174 0.287406 0.302267 11.00000 -1.50000 AFIX 0 C29 1 0.126247 -0.001885 0.137158 11.00000 0.01823 0.01747 = 0.02343 -0.00147 0.00211 0.00187 AFIX 13 H29 2 0.170871 -0.016057 0.166328 11.00000 -1.20000 AFIX 0 C30 1 0.136760 -0.003702 0.069525 11.00000 0.02710 0.02669 = 0.03357 -0.00371 0.00620 0.00773 AFIX 33 H30A 2 0.090540 0.005876 0.039031 11.00000 -1.50000 H30B 2 0.133068 -0.050982 0.055926 11.00000 -1.50000 H30C 2 0.193436 0.032830 0.070110 11.00000 -1.50000 AFIX 0 C31 1 0.035670 -0.057028 0.137076 11.00000 0.03827 0.02482 = 0.04732 -0.00865 0.01904 -0.00082 AFIX 33 H31A 2 0.030434 -0.055695 0.181044 11.00000 -1.50000 H31B 2 0.028775 -0.105031 0.122347 11.00000 -1.50000 H31C 2 -0.009544 -0.045271 0.107787 11.00000 -1.50000 AFIX 0 C32 1 0.632069 0.188755 0.328244 11.00000 0.01251 0.01538 = 0.01666 0.00822 0.00567 0.00710 AFIX 43 H32 2 0.645773 0.159254 0.302696 11.00000 -1.20000 AFIX 0 C33 1 0.625919 0.246271 0.410107 11.00000 0.02236 0.01261 = 0.01499 0.00319 0.00942 0.00729 AFIX 43 H33 2 0.634422 0.264166 0.453260 11.00000 -1.20000 AFIX 0 C34 1 0.580376 0.262675 0.355807 11.00000 0.01543 0.02097 = 0.01483 0.00552 0.00355 0.01000 AFIX 43 H34 2 0.551550 0.293993 0.353904 11.00000 -1.20000 AFIX 0 C35 1 0.548927 0.230831 0.234704 11.00000 0.01639 0.02058 = 0.01007 0.00668 0.00018 0.00878 AFIX 23 H35A 2 0.485258 0.215962 0.223524 11.00000 -1.20000 H35B 2 0.560120 0.198049 0.207821 11.00000 -1.20000 AFIX 0 C36 1 0.590789 0.307063 0.219658 11.00000 0.01954 0.02093 = 0.01550 0.01180 0.00629 0.01267 AFIX 23 H36A 2 0.574472 0.338671 0.243525 11.00000 -1.20000 H36B 2 0.567139 0.308316 0.172765 11.00000 -1.20000 AFIX 0 C37 1 0.690106 0.336606 0.237519 11.00000 0.01818 0.01242 = 0.01974 0.00506 0.01016 0.00904 AFIX 23 H37A 2 0.713141 0.387298 0.229819 11.00000 -1.20000 H37B 2 0.714381 0.334525 0.284145 11.00000 -1.20000 AFIX 0 C38 1 0.777832 0.269393 0.224069 11.00000 0.00894 0.00974 = 0.02146 0.00302 0.00634 -0.00092 C39 1 0.793242 0.226028 0.175907 11.00000 0.01441 0.01062 = 0.01704 0.00383 0.00406 0.00407 C40 1 0.850068 0.189395 0.189246 11.00000 0.01222 0.01134 = 0.02522 0.00506 0.01126 0.00215 C41 1 0.909795 0.181499 0.244153 11.00000 0.01715 0.01806 = 0.01589 0.00667 0.00518 0.00651 AFIX 43 H41 2 0.921361 0.205699 0.285539 11.00000 -1.20000 AFIX 0 C42 1 0.950996 0.137946 0.236483 11.00000 0.01185 0.02817 = 0.02311 0.00875 0.00387 0.01009 AFIX 43 H42 2 0.991150 0.131736 0.273041 11.00000 -1.20000 AFIX 0 C43 1 0.934033 0.101888 0.174038 11.00000 0.02327 0.01667 = 0.03210 0.00333 0.01365 0.00787 AFIX 43 H43 2 0.962457 0.071340 0.170303 11.00000 -1.20000 AFIX 0 C44 1 0.878206 0.110026 0.119587 11.00000 0.02083 0.01194 = 0.02558 0.00276 0.01523 0.00259 AFIX 43 H44 2 0.868700 0.087372 0.077989 11.00000 -1.20000 AFIX 0 C45 1 0.835609 0.153822 0.128588 11.00000 0.00955 0.01077 = 0.02270 0.00580 0.00531 0.00056 C46 1 0.739087 0.146916 0.014905 11.00000 0.02508 0.02253 = 0.01324 0.00004 0.00104 0.00912 AFIX 23 H46A 2 0.786721 0.152217 -0.003771 11.00000 -1.20000 H46B 2 0.710260 0.177681 -0.006101 11.00000 -1.20000 AFIX 0 C47 1 0.673700 0.069583 -0.000536 11.00000 0.01974 0.02178 = 0.01566 -0.00014 0.00432 0.01144 C48 1 0.649258 0.032167 -0.061760 11.00000 0.01417 0.02504 = 0.02092 -0.00006 0.00378 0.01142 C49 1 0.588908 -0.038556 -0.078130 11.00000 0.01468 0.02848 = 0.01454 -0.00580 0.00024 0.00668 AFIX 43 H49 2 0.572995 -0.062944 -0.120258 11.00000 -1.20000 AFIX 0 C50 1 0.552846 -0.072280 -0.031695 11.00000 0.01682 0.02496 = 0.02740 -0.00234 0.00290 0.00822 C51 1 0.574483 -0.037979 0.029538 11.00000 0.02285 0.02726 = 0.02249 0.00764 0.00827 0.00522 AFIX 43 H51 2 0.548676 -0.062120 0.060811 11.00000 -1.20000 AFIX 0 C52 1 0.635386 0.033332 0.044923 11.00000 0.02518 0.02909 = 0.01726 -0.00204 0.00557 0.01114 AFIX 43 H52 2 0.650840 0.057407 0.087114 11.00000 -1.20000 AFIX 0 C53 1 0.836530 0.117316 0.430585 11.00000 0.01158 0.02736 = 0.01878 -0.00005 0.00349 0.01015 C54 1 0.835612 0.176309 0.396249 11.00000 0.01008 0.02494 = 0.01374 0.00777 0.00581 0.00696 AFIX 43 H54 2 0.825807 0.171845 0.350678 11.00000 -1.20000 AFIX 0 C55 1 0.849422 0.242387 0.430164 11.00000 0.01030 0.01612 = 0.02330 0.01007 0.00432 0.00419 AFIX 43 H55 2 0.849135 0.281295 0.406490 11.00000 -1.20000 AFIX 0 C56 1 0.863488 0.251361 0.497974 11.00000 0.00055 0.01769 = 0.01834 0.00005 -0.00219 0.00172 C57 1 0.861330 0.190474 0.531191 11.00000 0.00956 0.02199 = 0.01305 0.00278 -0.00117 0.00662 AFIX 43 H57 2 0.868489 0.194028 0.576438 11.00000 -1.20000 AFIX 0 C58 1 0.848844 0.125413 0.498385 11.00000 0.01024 0.01723 = 0.02685 0.00457 0.00190 0.00669 AFIX 43 H58 2 0.848675 0.086411 0.522041 11.00000 -1.20000 AFIX 0 C59 1 0.822084 0.047563 0.395436 11.00000 0.01725 0.03128 = 0.03616 0.00595 0.00958 0.01321 AFIX 33 H59A 2 0.802300 0.048350 0.348570 11.00000 -1.50000 H59B 2 0.777912 0.008047 0.408130 11.00000 -1.50000 H59C 2 0.876646 0.040938 0.406752 11.00000 -1.50000 AFIX 0 C60 1 0.876923 0.319795 0.536803 11.00000 0.00812 0.02312 = 0.01607 -0.00097 -0.00155 0.00539 AFIX 13 H60 2 0.833936 0.306833 0.561969 11.00000 -1.20000 AFIX 0 C61 1 0.862929 0.375591 0.494522 11.00000 0.03190 0.02034 = 0.04487 0.00716 0.01541 0.01337 AFIX 33 H61A 2 0.907505 0.392146 0.472071 11.00000 -1.50000 H61B 2 0.866967 0.416168 0.521669 11.00000 -1.50000 H61C 2 0.805284 0.354465 0.462544 11.00000 -1.50000 AFIX 0 C62 1 0.968878 0.350111 0.585664 11.00000 0.02301 0.02402 = 0.04427 -0.01117 -0.00517 0.00726 AFIX 33 H62A 2 0.976610 0.313081 0.612047 11.00000 -1.50000 H62B 2 0.976131 0.391238 0.613855 11.00000 -1.50000 H62C 2 1.012293 0.365268 0.562121 11.00000 -1.50000 AFIX 0 C63 1 0.630118 0.530223 0.003800 11.00000 0.00932 0.00982 = 0.02123 0.00254 0.00542 0.00106 AFIX 43 H63 2 0.642861 0.499954 -0.021706 11.00000 -1.20000 AFIX 0 C64 1 0.576630 0.603105 0.031242 11.00000 0.01817 0.01505 = 0.02050 0.00397 0.01034 0.00765 AFIX 43 H64 2 0.545479 0.632609 0.029326 11.00000 -1.20000 AFIX 0 C65 1 0.626643 0.589662 0.085820 11.00000 0.02298 0.01280 = 0.01748 -0.00096 0.00889 0.00613 AFIX 43 H65 2 0.637245 0.609074 0.128919 11.00000 -1.20000 AFIX 0 C66 1 0.542307 0.569080 -0.089064 11.00000 0.01711 0.02296 = 0.01270 0.00481 0.00135 0.00999 AFIX 23 H66A 2 0.479325 0.556572 -0.098005 11.00000 -1.20000 H66B 2 0.549315 0.533559 -0.115994 11.00000 -1.20000 AFIX 0 C67 1 0.585376 0.643291 -0.107647 11.00000 0.01953 0.02255 = 0.01708 0.00475 0.00713 0.01164 AFIX 23 H67A 2 0.573433 0.677820 -0.083480 11.00000 -1.20000 H67B 2 0.558871 0.642859 -0.154441 11.00000 -1.20000 AFIX 0 C68 1 0.683540 0.668908 -0.093912 11.00000 0.02271 0.01446 = 0.01668 0.00387 0.01072 0.00828 AFIX 23 H68A 2 0.707980 0.718756 -0.103600 11.00000 -1.20000 H68B 2 0.710532 0.668259 -0.047428 11.00000 -1.20000 AFIX 0 C69 1 0.762195 0.594562 -0.108832 11.00000 0.01261 0.01154 = 0.01319 0.00345 0.00255 0.00299 C70 1 0.771763 0.546978 -0.156481 11.00000 0.01349 0.01422 = 0.01497 0.00152 0.00676 0.00304 C71 1 0.829187 0.510621 -0.144302 11.00000 0.01494 0.01235 = 0.01197 0.00363 0.00597 0.00471 C72 1 0.894894 0.507502 -0.092121 11.00000 0.00939 0.02337 = 0.01810 0.00259 0.00369 0.00549 AFIX 43 H72 2 0.911126 0.534839 -0.051352 11.00000 -1.20000 AFIX 0 C73 1 0.936073 0.463504 -0.101120 11.00000 0.01143 0.02276 = 0.02822 0.00709 0.00362 0.00687 AFIX 43 H73 2 0.980229 0.460191 -0.065880 11.00000 -1.20000 AFIX 0 C74 1 0.912930 0.423381 -0.162428 11.00000 0.02373 0.02397 = 0.03652 0.00889 0.01461 0.01621 AFIX 43 H74 2 0.941925 0.393602 -0.167219 11.00000 -1.20000 AFIX 0 C75 1 0.850016 0.426620 -0.214601 11.00000 0.02791 0.01649 = 0.02693 0.00209 0.01797 0.00629 AFIX 43 H75 2 0.835119 0.400159 -0.255579 11.00000 -1.20000 AFIX 0 C76 1 0.808196 0.471006 -0.204881 11.00000 0.01805 0.01428 = 0.01701 0.00516 0.00519 0.00913 C77 1 0.702284 0.459080 -0.315945 11.00000 0.04478 0.02034 = 0.02022 -0.00048 0.01021 0.01579 AFIX 23 H77A 2 0.747264 0.469451 -0.338484 11.00000 -1.20000 H77B 2 0.665123 0.484557 -0.334859 11.00000 -1.20000 AFIX 0 C78 1 0.646958 0.379008 -0.327204 11.00000 0.01864 0.02244 = 0.01305 0.00033 0.00148 0.01389 C79 1 0.639192 0.336631 -0.381957 11.00000 0.02079 0.02357 = 0.01419 0.00309 0.00329 0.01287 C80 1 0.589349 0.263155 -0.393098 11.00000 0.02446 0.02302 = 0.01978 -0.00344 0.00140 0.01158 AFIX 43 H80 2 0.584646 0.235394 -0.430520 11.00000 -1.20000 AFIX 0 C81 1 0.547147 0.231491 -0.349188 11.00000 0.01416 0.02189 = 0.01954 0.00191 0.00276 0.00696 C82 1 0.552707 0.271545 -0.293930 11.00000 0.02125 0.03555 = 0.01967 0.00775 0.01143 0.01141 AFIX 43 H82 2 0.523158 0.249292 -0.263822 11.00000 -1.20000 AFIX 0 C83 1 0.602674 0.344742 -0.284429 11.00000 0.03200 0.03294 = 0.01674 0.00116 0.00837 0.01898 AFIX 43 H83 2 0.606655 0.372379 -0.247197 11.00000 -1.20000 AFIX 0 C84 1 0.855960 0.475652 0.121460 11.00000 0.00552 0.02943 = 0.03561 0.00692 0.00668 0.00668 C85 1 0.846662 0.524770 0.076440 11.00000 0.01264 0.02908 = 0.02160 0.00997 0.01125 0.00815 AFIX 43 H85 2 0.840023 0.513023 0.032124 11.00000 -1.20000 AFIX 0 C86 1 0.847262 0.590556 0.097261 11.00000 0.00839 0.01726 = 0.02430 0.01154 0.00580 0.00025 AFIX 43 H86 2 0.839445 0.621761 0.066135 11.00000 -1.20000 AFIX 0 C87 1 0.859323 0.612252 0.164177 11.00000 0.00850 0.01785 = 0.01974 0.00642 0.00082 0.00175 C88 1 0.866741 0.561552 0.207707 11.00000 0.00906 0.03034 = 0.01707 0.00088 0.00024 -0.00151 AFIX 43 H88 2 0.872499 0.572659 0.251957 11.00000 -1.20000 AFIX 0 C89 1 0.865815 0.494774 0.187117 11.00000 0.01447 0.02141 = 0.03124 0.01151 0.00681 0.00747 AFIX 43 H89 2 0.871880 0.462730 0.217797 11.00000 -1.20000 AFIX 0 C90 1 0.853090 0.404483 0.099254 11.00000 0.02356 0.02217 = 0.05950 0.00876 0.01858 0.01407 AFIX 33 H90A 2 0.911954 0.409333 0.101839 11.00000 -1.50000 H90B 2 0.815825 0.388448 0.054353 11.00000 -1.50000 H90C 2 0.829623 0.369332 0.127114 11.00000 -1.50000 AFIX 0 C91 1 0.858931 0.683483 0.182761 11.00000 0.01628 0.02219 = 0.01971 0.00356 -0.00365 0.00336 AFIX 13 H91 2 0.808931 0.688359 0.150367 11.00000 -1.20000 AFIX 0 C92 1 0.847781 0.690924 0.250727 11.00000 0.03050 0.02516 = 0.03352 -0.00393 0.00797 0.00167 AFIX 33 H92A 2 0.794720 0.651458 0.252995 11.00000 -1.50000 H92B 2 0.843532 0.736545 0.258554 11.00000 -1.50000 H92C 2 0.898025 0.689482 0.283696 11.00000 -1.50000 AFIX 0 C93 1 0.942859 0.744436 0.179121 11.00000 0.03114 0.01930 = 0.05052 0.00450 0.01332 -0.00470 AFIX 33 H93A 2 0.992985 0.740853 0.210488 11.00000 -1.50000 H93B 2 0.940981 0.790548 0.189214 11.00000 -1.50000 H93C 2 0.948125 0.740775 0.135339 11.00000 -1.50000 AFIX 0 MOLE 2 C94 1 1.006890 0.286741 0.017930 11.00000 0.02387 0.01765 = 0.04219 0.00575 0.01195 0.00420 AFIX 13 H94 2 1.063437 0.324366 0.016406 11.00000 -1.20000 AFIX 0 C95 1 0.380900 0.020855 -0.247561 11.00000 0.02964 0.01810 = 0.01957 0.00301 0.00677 0.00716 AFIX 13 H95 2 0.371376 0.016307 -0.295440 11.00000 -1.20000 AFIX 0 C96 1 0.729688 0.847123 0.040032 11.00000 0.03824 0.02406 = 0.02013 0.00172 0.00947 0.01430 AFIX 13 H96 2 0.707073 0.850165 -0.007115 11.00000 -1.20000 AFIX 0 C97 1 0.608149 0.646344 -0.417474 11.00000 0.03275 0.02436 = 0.01873 0.00284 0.01355 0.00129 AFIX 13 H97 2 0.611208 0.648822 -0.370581 11.00000 -1.20000 AFIX 0 C98 1 0.254328 0.491765 0.628644 11.00000 0.02394 0.02001 = 0.01736 0.00561 -0.00062 0.00501 AFIX 13 H98 2 0.291960 0.496130 0.673854 11.00000 -1.20000 AFIX 0 C99 1 -0.011834 0.613387 0.676962 11.00000 0.02898 0.02859 = 0.03756 -0.00106 0.00536 0.00958 AFIX 13 H99 2 0.049065 0.648317 0.682391 11.00000 -1.20000 AFIX 0 C100 1 0.994208 0.047459 0.649919 11.00000 0.02458 0.02828 = 0.03758 0.00236 0.00701 0.01112 AFIX 13 H100 2 0.941182 0.003966 0.648730 11.00000 -1.20000 AFIX 0 C101 1 0.240781 -0.194294 0.289527 11.00000 0.03661 0.04101 = 0.02502 0.00596 0.00370 0.01563 AFIX 13 H101 2 0.290583 -0.178885 0.330265 11.00000 -1.20000 AFIX 0 C102 1 0.629715 0.313248 0.922170 11.00000 0.01926 0.03696 = 0.02234 -0.00655 0.00308 0.00810 AFIX 13 H102 2 0.634661 0.317996 0.969339 11.00000 -1.20000 AFIX 0 CL13 5 0.998469 0.294949 0.097464 11.00000 0.05391 0.02430 = 0.06236 0.00280 0.03703 0.01087 CL14 5 1.005629 0.201952 -0.000892 11.00000 0.07486 0.03550 = 0.03095 -0.00232 0.00548 0.03377 CL15 5 0.922998 0.299296 -0.038256 11.00000 0.04947 0.06703 = 0.10449 0.04396 -0.00759 0.03009 CL16 5 0.317149 -0.062386 -0.226906 11.00000 0.05509 0.02239 = 0.02657 0.00358 0.01849 0.00383 CL17 5 0.492080 0.044614 -0.207711 11.00000 0.03160 0.04735 = 0.02953 0.00316 0.00167 0.01677 CL18 5 0.348776 0.087717 -0.226006 11.00000 0.05690 0.03610 = 0.04065 0.00546 0.01597 0.03048 CL19 5 0.783229 0.934206 0.082195 11.00000 0.04077 0.02039 = 0.06196 -0.00528 0.01589 0.00619 CL20 5 0.641282 0.797464 0.068610 11.00000 0.05127 0.03452 = 0.04616 0.01090 0.01893 -0.00206 CL21 5 0.803684 0.805557 0.050002 11.00000 0.05137 0.04375 = 0.06819 -0.02099 -0.01351 0.03201 CL22 5 0.505367 0.639660 -0.463756 11.00000 0.03197 0.09203 = 0.04320 0.00612 0.01155 0.02242 CL23 5 0.688573 0.725295 -0.429945 11.00000 0.04962 0.04621 = 0.02336 0.00126 0.01124 -0.01743 CL24 5 0.625134 0.571393 -0.439001 11.00000 0.12250 0.05602 = 0.04007 0.01714 0.03204 0.05887 CL25 5 0.318614 0.548084 0.584799 11.00000 0.04472 0.04705 = 0.07263 0.03573 0.02595 0.01081 CL26 5 0.212718 0.402857 0.593591 11.00000 0.03631 0.02311 = 0.10628 -0.00630 0.02243 0.00749 CL27 5 0.168862 0.516533 0.632388 11.00000 0.03911 0.02901 = 0.02929 0.00038 0.00423 0.01559 CL28 5 -0.030307 0.610842 0.753097 11.00000 0.05983 0.03834 = 0.04652 0.01316 0.02903 0.02131 CL29 5 -0.082757 0.642122 0.621903 11.00000 0.08486 0.06613 = 0.04779 0.00772 -0.00604 0.04909 CL30 5 -0.022726 0.528817 0.647067 11.00000 0.08053 0.05733 = 0.06552 -0.02191 0.00240 0.04608 CL31 5 1.010391 0.047244 0.572669 11.00000 0.04200 0.03128 = 0.04250 0.01210 0.02007 0.01850 CL32 5 1.082805 0.043295 0.709635 11.00000 0.06213 0.08272 = 0.05220 0.01966 0.00175 0.05118 CL33 5 0.976729 0.123222 0.669635 11.00000 0.09423 0.06035 = 0.03607 -0.01370 -0.00795 0.05930 CL34 5 0.151541 -0.266385 0.302324 11.00000 0.05170 0.04076 = 0.03310 0.00097 0.01692 0.01191 CL35 5 0.272234 -0.222427 0.227022 11.00000 0.04904 0.06498 = 0.04435 0.01176 0.02005 0.03272 CL36 5 0.211506 -0.122199 0.270272 11.00000 0.11033 0.03551 = 0.06068 0.00145 0.01934 0.03998 CL37 5 0.563089 0.224919 0.887775 11.00000 0.08502 0.04391 = 0.04110 -0.00173 0.02047 -0.02240 CL38 5 0.585092 0.372049 0.883849 11.00000 0.11945 0.11898 = 0.02854 -0.00186 0.00557 0.10013 CL39 5 0.733009 0.336864 0.913335 11.00000 0.02713 0.08552 = 0.06278 0.00198 0.01941 0.00911 MOLE 0 HKLF 4 REM DG24 in P-1 REM R1 = 0.0622 for 15225 Fo > 4sig(Fo) and 0.1202 for all 23373 data REM 1459 parameters refined using 60 restraints END WGHT 0.0124 11.3795 REM Highest difference peak 1.089, deepest hole -1.014, 1-sigma level 0.113 Q1 1 0.5398 0.3219 0.8807 11.00000 0.05 1.09 Q2 1 0.9071 0.2656 -0.0799 11.00000 0.05 0.89 Q3 1 0.6227 0.2232 0.8978 11.00000 0.05 0.81 Q4 1 0.3147 0.5688 0.6208 11.00000 0.05 0.76 Q5 1 0.9606 0.3022 0.0594 11.00000 0.05 0.76 Q6 1 0.5599 0.5653 -0.4474 11.00000 0.05 0.75 Q7 1 0.1965 0.4275 0.5583 11.00000 0.05 0.69 Q8 1 0.7157 0.3808 0.9184 11.00000 0.05 0.63 Q9 1 0.7043 0.6877 -0.4404 11.00000 0.05 0.62 Q10 1 0.6827 0.5223 0.0877 11.00000 0.05 0.59 ;