Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Paul Low' 'Deborah Corcoran' 'Richard L. Cordiner' 'Andres E. Goeta' 'Judith A. K. Howard' 'Dmitrii Yufit' _publ_contact_author_name 'Dr Paul Low' _publ_contact_author_address ; Department of Chemistry University of Durham South Road Durham DH1 3LE UNITED KINGDOM ; _publ_contact_author_email P.J.LOW@DURHAM.AC.UK _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Cyanoacetylenes and cyanoacetylides: versatile ligands in organometallic chemistry ; _publ_section_references ; Bruker (1998a). SMART-NT V5.0. Data Collection Software. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Bruker (1998b). SAINT-NT V5.0. Data Reduction Software. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Bruker (1998c). SHELXTL-NT. Version 5.1. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Sheldrick, G.M. (1990) Acta Cryst. A46, 467-473 Sheldrick, G.M. (1998). SADABS. Empirical Absorption Correction Program. University of Gottingen, Germany. Sheldrick, G.M. (1997) SHELXL-97. Program for the Refinement of Crystal Structures. University of Gottingen, Germany. ; _computing_data_collection 'SMART-NT V5.0 (Bruker, 1998a)' _computing_cell_refinement 'SMART-NT V5.0 (Bruker, 1998a)' _computing_data_reduction 'SAINT-NT V5.0 (Bruker, 1998b)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V5.1 (Bruker, 1998c)' _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. ; #================================================================= data_2 _database_code_CSD 188693 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50.70 H41.40 Cl1.40 F6 N P3 Ru' _chemical_formula_weight 1022.26 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.3647(5) _cell_length_b 35.1128(16) _cell_length_c 12.9836(6) _cell_angle_alpha 90.00 _cell_angle_beta 104.145(2) _cell_angle_gamma 90.00 _cell_volume 4581.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 4956 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 27.11 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.482 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2078 _exptl_absorpt_coefficient_mu 0.590 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.840 _exptl_absorpt_correction_T_max 0.952 _exptl_absorpt_process_details 'XPREP in SHELXTL-NT (Bruker, 1998c)' _diffrn_ambient_temperature 120(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 SMART-1K CCD Diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 24223 _diffrn_reflns_av_R_equivalents 0.0465 _diffrn_reflns_av_sigmaI/netI 0.0629 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -45 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 27.24 _diffrn_measured_fraction_theta_max 0.896 _diffrn_reflns_theta_full 27.24 _diffrn_measured_fraction_theta_full 0.896 _reflns_number_total 9181 _reflns_number_gt 7254 _reflns_threshold_expression >2sigma(I) _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^)+(0.0028P)^2^+27.0403P] 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 9181 _refine_ls_number_parameters 572 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0898 _refine_ls_R_factor_gt 0.0688 _refine_ls_wR_factor_ref 0.1395 _refine_ls_wR_factor_gt 0.1327 _refine_ls_goodness_of_fit_ref 1.147 _refine_ls_restrained_S_all 1.147 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.268 _refine_diff_density_min -1.373 _refine_diff_density_rms 0.108 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 0.50263(4) 0.155899(11) 0.15811(3) 0.01698(11) Uani 1 1 d . . . N1 N 0.5349(4) 0.10388(12) 0.2223(3) 0.0203(9) Uani 1 1 d . . . C2 C 0.5485(6) 0.07358(16) 0.2594(4) 0.0248(12) Uani 1 1 d . . . C3 C 0.5599(6) 0.03751(16) 0.2999(5) 0.0286(13) Uani 1 1 d . . . C4 C 0.5618(6) 0.00520(16) 0.3323(4) 0.0272(13) Uani 1 1 d . . . P1 P 0.47610(14) 0.13036(4) -0.01350(11) 0.0188(3) Uani 1 1 d . . . P2 P 0.28507(13) 0.15061(4) 0.18089(10) 0.0183(3) Uani 1 1 d . . . P3 P 0.17355(19) -0.17526(5) 0.40103(13) 0.0368(4) Uani 1 1 d . . . F1 F 0.1986(5) -0.14333(12) 0.3208(3) 0.0693(14) Uani 1 1 d . . . F2 F 0.1739(4) -0.20720(12) 0.3138(3) 0.0547(11) Uani 1 1 d . . . F3 F 0.3320(4) -0.18038(12) 0.4449(3) 0.0518(11) Uani 1 1 d . . . F4 F 0.1792(6) -0.14408(13) 0.4910(4) 0.0796(16) Uani 1 1 d . . . F5 F 0.0178(5) -0.17014(15) 0.3588(4) 0.0770(15) Uani 1 1 d . . . F6 F 0.1514(4) -0.20778(11) 0.4815(3) 0.0496(10) Uani 1 1 d . . . C11 C 0.5555(6) -0.03310(16) 0.3681(4) 0.0274(13) Uani 1 1 d . . . C12 C 0.4481(6) -0.04395(17) 0.4098(5) 0.0336(14) Uani 1 1 d . . . H12 H 0.3848 -0.0255 0.4191 0.040 Uiso 1 1 calc R . . C13 C 0.4347(7) -0.08143(18) 0.4371(5) 0.0386(16) Uani 1 1 d . . . H13 H 0.3625 -0.0887 0.4658 0.046 Uiso 1 1 calc R . . C14 C 0.5260(7) -0.10851(18) 0.4229(5) 0.0403(16) Uani 1 1 d . . . H14 H 0.5143 -0.1344 0.4394 0.048 Uiso 1 1 calc R . . C15 C 0.6344(7) -0.09786(17) 0.3845(5) 0.0385(16) Uani 1 1 d . . . H15 H 0.6981 -0.1164 0.3768 0.046 Uiso 1 1 calc R . . C16 C 0.6502(6) -0.06014(16) 0.3572(4) 0.0316(14) Uani 1 1 d . . . H16 H 0.7248 -0.0528 0.3314 0.038 Uiso 1 1 calc R . . C21 C 0.5407(5) 0.21513(14) 0.1168(4) 0.0233(12) Uani 1 1 d . . . H21 H 0.4874 0.2301 0.0555 0.028 Uiso 1 1 calc R . . C22 C 0.5233(5) 0.21490(14) 0.2212(4) 0.0223(12) Uani 1 1 d . . . H22 H 0.4532 0.2293 0.2459 0.027 Uiso 1 1 calc R . . C23 C 0.6237(5) 0.19245(15) 0.2864(4) 0.0234(12) Uani 1 1 d . . . H23 H 0.6375 0.1884 0.3646 0.028 Uiso 1 1 calc R . . C24 C 0.7081(6) 0.17870(15) 0.2212(4) 0.0267(12) Uani 1 1 d . . . H24 H 0.7910 0.1633 0.2460 0.032 Uiso 1 1 calc R . . C25 C 0.6574(6) 0.19303(15) 0.1178(5) 0.0272(13) Uani 1 1 d . . . H25 H 0.6983 0.1894 0.0562 0.033 Uiso 1 1 calc R . . C31 C 0.3496(5) 0.09425(15) -0.0756(4) 0.0232(12) Uani 1 1 d . . . C32 C 0.2260(5) 0.10371(17) -0.1414(4) 0.0270(12) Uani 1 1 d . . . H32 H 0.2054 0.1296 -0.1599 0.032 Uiso 1 1 calc R . . C33 C 0.1322(6) 0.0752(2) -0.1804(5) 0.0385(16) Uani 1 1 d . . . H33 H 0.0476 0.0818 -0.2243 0.046 Uiso 1 1 calc R . . C34 C 0.1624(7) 0.0378(2) -0.1553(5) 0.0452(18) Uani 1 1 d . . . H34 H 0.0984 0.0186 -0.1817 0.054 Uiso 1 1 calc R . . C35 C 0.2858(7) 0.02776(18) -0.0914(5) 0.0394(16) Uani 1 1 d . . . H35 H 0.3063 0.0017 -0.0754 0.047 Uiso 1 1 calc R . . C36 C 0.3792(6) 0.05574(16) -0.0509(5) 0.0304(13) Uani 1 1 d . . . H36 H 0.4631 0.0488 -0.0064 0.036 Uiso 1 1 calc R . . C41 C 0.6270(5) 0.10455(14) -0.0264(4) 0.0200(11) Uani 1 1 d . . . C42 C 0.7286(6) 0.09660(15) 0.0621(4) 0.0245(12) Uani 1 1 d . . . H42 H 0.7229 0.1055 0.1299 0.029 Uiso 1 1 calc R . . C43 C 0.8399(6) 0.07550(15) 0.0526(4) 0.0252(12) Uani 1 1 d . . . H43 H 0.9083 0.0698 0.1140 0.030 Uiso 1 1 calc R . . C44 C 0.8499(6) 0.06306(15) -0.0458(5) 0.0297(13) Uani 1 1 d . . . H44 H 0.9258 0.0490 -0.0525 0.036 Uiso 1 1 calc R . . C45 C 0.7493(6) 0.07101(17) -0.1346(5) 0.0338(14) Uani 1 1 d . . . H45 H 0.7579 0.0629 -0.2024 0.041 Uiso 1 1 calc R . . C46 C 0.6362(6) 0.09060(16) -0.1266(5) 0.0277(13) Uani 1 1 d . . . H46 H 0.5655 0.0946 -0.1877 0.033 Uiso 1 1 calc R . . C51 C 0.4540(5) 0.16858(14) -0.1126(4) 0.0209(11) Uani 1 1 d . . . C52 C 0.5493(6) 0.17800(16) -0.1683(4) 0.0268(12) Uani 1 1 d . . . H52 H 0.6283 0.1633 -0.1584 0.032 Uiso 1 1 calc R . . C53 C 0.5290(6) 0.20876(17) -0.2380(5) 0.0324(14) Uani 1 1 d . . . H53 H 0.5948 0.2152 -0.2747 0.039 Uiso 1 1 calc R . . C54 C 0.4124(7) 0.23006(16) -0.2539(5) 0.0332(14) Uani 1 1 d . . . H54 H 0.3982 0.2509 -0.3021 0.040 Uiso 1 1 calc R . . C55 C 0.3175(7) 0.22093(17) -0.1996(5) 0.0345(14) Uani 1 1 d . . . H55 H 0.2372 0.2351 -0.2113 0.041 Uiso 1 1 calc R . . C56 C 0.3395(6) 0.19097(16) -0.1279(4) 0.0281(13) Uani 1 1 d . . . H56 H 0.2757 0.1856 -0.0884 0.034 Uiso 1 1 calc R . . C61 C 0.1495(5) 0.17104(15) 0.0758(4) 0.0235(12) Uani 1 1 d . . . C62 C 0.1581(5) 0.21071(15) 0.0629(4) 0.0235(12) Uani 1 1 d . . . H62 H 0.2320 0.2245 0.1037 0.028 Uiso 1 1 calc R . . C63 C 0.0581(6) 0.22950(16) -0.0098(5) 0.0299(13) Uani 1 1 d . . . H63 H 0.0632 0.2563 -0.0188 0.036 Uiso 1 1 calc R . . C64 C -0.0495(6) 0.20925(17) -0.0693(5) 0.0322(14) Uani 1 1 d . . . H64 H -0.1189 0.2222 -0.1180 0.039 Uiso 1 1 calc R . . C65 C -0.0554(6) 0.17002(17) -0.0576(5) 0.0348(15) Uani 1 1 d . . . H65 H -0.1276 0.1560 -0.0999 0.042 Uiso 1 1 calc R . . C66 C 0.0434(5) 0.15131(16) 0.0157(4) 0.0274(12) Uani 1 1 d . . . H66 H 0.0379 0.1245 0.0244 0.033 Uiso 1 1 calc R . . C71 C 0.2500(6) 0.17436(14) 0.2978(4) 0.0219(11) Uani 1 1 d . . . C72 C 0.1171(6) 0.1811(2) 0.3001(5) 0.0382(16) Uani 1 1 d . . . H72 H 0.0478 0.1766 0.2382 0.046 Uiso 1 1 calc R . . C73 C 0.0864(7) 0.1941(2) 0.3922(5) 0.0471(19) Uani 1 1 d . . . H73 H -0.0038 0.1982 0.3934 0.057 Uiso 1 1 calc R . . C74 C 0.1861(7) 0.20120(18) 0.4819(5) 0.0371(15) Uani 1 1 d . . . H74 H 0.1647 0.2104 0.5445 0.044 Uiso 1 1 calc R . . C75 C 0.3173(7) 0.19496(16) 0.4806(5) 0.0318(14) Uani 1 1 d . . . H75 H 0.3865 0.2000 0.5421 0.038 Uiso 1 1 calc R . . C76 C 0.3479(6) 0.18121(15) 0.3883(4) 0.0242(12) Uani 1 1 d . . . H76 H 0.4381 0.1765 0.3882 0.029 Uiso 1 1 calc R . . C81 C 0.2351(5) 0.10145(15) 0.2064(4) 0.0222(11) Uani 1 1 d . . . C82 C 0.2434(7) 0.08968(18) 0.3090(5) 0.0378(15) Uani 1 1 d . . . H82 H 0.2652 0.1076 0.3654 0.045 Uiso 1 1 calc R . . C83 C 0.2203(7) 0.05196(18) 0.3312(5) 0.0435(17) Uani 1 1 d . . . H83 H 0.2287 0.0443 0.4027 0.052 Uiso 1 1 calc R . . C84 C 0.1855(6) 0.02575(16) 0.2513(5) 0.0343(14) Uani 1 1 d . . . H84 H 0.1658 0.0003 0.2667 0.041 Uiso 1 1 calc R . . C85 C 0.1794(6) 0.03660(17) 0.1491(5) 0.0308(13) Uani 1 1 d . . . H85 H 0.1572 0.0184 0.0934 0.037 Uiso 1 1 calc R . . C86 C 0.2057(6) 0.07409(15) 0.1264(5) 0.0267(12) Uani 1 1 d . . . H86 H 0.2035 0.0811 0.0554 0.032 Uiso 1 1 calc R . . Cl1A Cl 0.9754(18) 0.0391(4) 0.5410(10) 0.062(4) Uiso 0.171(9) 1 d P A 1 Cl2A Cl 0.8941(15) 0.0858(5) 0.3449(12) 0.062(4) Uiso 0.171(9) 1 d P A 1 C90A C 0.985(7) 0.0810(15) 0.479(5) 0.062(4) Uiso 0.171(9) 1 d P A 1 H90A H 1.0803 0.0858 0.4815 0.075 Uiso 0.171(9) 1 calc PR A 1 H90B H 0.9559 0.1014 0.5205 0.075 Uiso 0.171(9) 1 calc PR A 1 Cl1B Cl 0.9009(6) 0.03875(12) 0.5514(3) 0.0640(13) Uiso 0.524(9) 1 d P B 2 Cl2B Cl 0.8884(5) 0.07126(15) 0.3441(4) 0.0640(13) Uiso 0.524(9) 1 d P B 2 C90B C 0.968(2) 0.0699(5) 0.4797(18) 0.0640(13) Uiso 0.524(9) 1 d P B 2 H90C H 1.0623 0.0633 0.4876 0.077 Uiso 0.524(9) 1 calc PR B 2 H90D H 0.9645 0.0957 0.5098 0.077 Uiso 0.524(9) 1 calc PR B 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 0.0197(2) 0.01366(19) 0.0169(2) -0.00042(17) 0.00317(15) -0.00090(17) N1 0.019(2) 0.021(2) 0.020(2) -0.0003(19) 0.0031(18) -0.0008(18) C2 0.023(3) 0.028(3) 0.025(3) -0.001(2) 0.008(2) 0.002(2) C3 0.033(3) 0.022(3) 0.033(3) 0.005(2) 0.012(3) 0.001(2) C4 0.029(3) 0.026(3) 0.025(3) 0.001(2) 0.004(2) 0.001(2) P1 0.0194(7) 0.0168(7) 0.0200(7) -0.0007(5) 0.0045(5) 0.0001(5) P2 0.0197(7) 0.0162(7) 0.0189(7) -0.0002(5) 0.0045(5) 0.0001(5) P3 0.0453(11) 0.0353(9) 0.0284(9) 0.0005(7) 0.0064(7) -0.0058(8) F1 0.090(4) 0.055(3) 0.050(3) 0.025(2) -0.008(2) -0.025(2) F2 0.074(3) 0.053(3) 0.035(2) -0.0119(19) 0.011(2) -0.007(2) F3 0.042(2) 0.069(3) 0.040(2) 0.014(2) -0.0001(18) -0.015(2) F4 0.118(5) 0.054(3) 0.067(3) -0.021(2) 0.023(3) 0.004(3) F5 0.055(3) 0.088(4) 0.087(4) 0.020(3) 0.015(3) 0.012(3) F6 0.055(3) 0.054(2) 0.042(2) 0.0056(19) 0.0158(19) -0.016(2) C11 0.031(3) 0.027(3) 0.022(3) 0.004(2) 0.002(2) -0.001(2) C12 0.043(4) 0.029(3) 0.026(3) 0.005(2) 0.005(3) 0.003(3) C13 0.045(4) 0.036(4) 0.034(4) 0.010(3) 0.009(3) -0.010(3) C14 0.056(5) 0.025(3) 0.034(4) 0.009(3) -0.001(3) -0.005(3) C15 0.058(5) 0.025(3) 0.033(3) 0.006(3) 0.010(3) 0.006(3) C16 0.043(4) 0.027(3) 0.025(3) 0.003(2) 0.008(3) 0.003(3) C21 0.024(3) 0.016(3) 0.028(3) 0.001(2) 0.002(2) -0.007(2) C22 0.027(3) 0.011(2) 0.028(3) -0.005(2) 0.005(2) -0.004(2) C23 0.026(3) 0.020(3) 0.022(3) -0.002(2) 0.002(2) -0.004(2) C24 0.027(3) 0.018(3) 0.033(3) -0.003(2) 0.003(2) -0.004(2) C25 0.031(3) 0.023(3) 0.029(3) -0.006(2) 0.010(3) -0.012(2) C31 0.023(3) 0.023(3) 0.026(3) -0.009(2) 0.011(2) -0.003(2) C32 0.024(3) 0.035(3) 0.022(3) -0.005(2) 0.005(2) 0.000(2) C33 0.030(4) 0.054(4) 0.033(3) -0.014(3) 0.009(3) -0.012(3) C34 0.038(4) 0.055(5) 0.049(4) -0.027(3) 0.022(3) -0.024(3) C35 0.046(4) 0.025(3) 0.054(4) -0.015(3) 0.024(3) -0.013(3) C36 0.030(3) 0.028(3) 0.035(3) -0.008(3) 0.012(3) -0.001(2) C41 0.018(3) 0.015(2) 0.028(3) 0.000(2) 0.007(2) 0.000(2) C42 0.032(3) 0.017(3) 0.026(3) -0.002(2) 0.012(2) -0.001(2) C43 0.026(3) 0.022(3) 0.027(3) 0.003(2) 0.007(2) -0.001(2) C44 0.027(3) 0.017(3) 0.048(4) -0.005(3) 0.016(3) 0.000(2) C45 0.041(4) 0.030(3) 0.034(3) -0.014(3) 0.015(3) -0.002(3) C46 0.029(3) 0.026(3) 0.028(3) -0.008(2) 0.008(3) -0.001(2) C51 0.028(3) 0.019(3) 0.016(3) 0.000(2) 0.005(2) -0.001(2) C52 0.035(3) 0.024(3) 0.019(3) -0.004(2) 0.004(2) 0.002(2) C53 0.043(4) 0.031(3) 0.026(3) 0.004(3) 0.014(3) -0.001(3) C54 0.052(4) 0.023(3) 0.024(3) 0.002(2) 0.007(3) 0.004(3) C55 0.043(4) 0.029(3) 0.031(3) 0.000(3) 0.007(3) 0.012(3) C56 0.033(3) 0.029(3) 0.023(3) 0.002(2) 0.009(2) 0.009(3) C61 0.023(3) 0.023(3) 0.025(3) 0.000(2) 0.008(2) -0.004(2) C62 0.024(3) 0.023(3) 0.025(3) -0.001(2) 0.006(2) -0.002(2) C63 0.037(4) 0.022(3) 0.030(3) 0.007(2) 0.006(3) 0.001(2) C64 0.027(3) 0.034(3) 0.030(3) 0.007(3) -0.003(3) 0.009(3) C65 0.030(3) 0.033(3) 0.031(3) -0.004(3) -0.011(3) -0.003(3) C66 0.026(3) 0.024(3) 0.030(3) 0.003(2) 0.003(2) -0.002(2) C71 0.030(3) 0.017(3) 0.020(3) 0.001(2) 0.009(2) 0.003(2) C72 0.028(3) 0.065(5) 0.021(3) 0.000(3) 0.004(3) 0.011(3) C73 0.041(4) 0.068(5) 0.036(4) 0.002(3) 0.017(3) 0.026(4) C74 0.056(5) 0.034(3) 0.025(3) -0.002(3) 0.018(3) 0.010(3) C75 0.048(4) 0.028(3) 0.022(3) -0.004(2) 0.013(3) -0.010(3) C76 0.028(3) 0.020(3) 0.025(3) -0.004(2) 0.008(2) -0.008(2) C81 0.017(3) 0.022(3) 0.028(3) 0.005(2) 0.005(2) 0.000(2) C82 0.049(4) 0.034(3) 0.030(3) -0.003(3) 0.008(3) -0.012(3) C83 0.069(5) 0.031(3) 0.030(3) 0.005(3) 0.009(3) -0.014(3) C84 0.035(4) 0.018(3) 0.047(4) 0.007(3) 0.006(3) -0.004(2) C85 0.031(3) 0.026(3) 0.037(3) -0.002(3) 0.009(3) 0.002(2) C86 0.031(3) 0.017(3) 0.034(3) 0.002(2) 0.014(3) 0.003(2) 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 2.002(4) . ? Ru1 C21 2.207(5) . ? Ru1 C22 2.219(5) . ? Ru1 C25 2.227(5) . ? Ru1 C23 2.230(5) . ? Ru1 C24 2.235(6) . ? Ru1 P2 2.3521(14) . ? Ru1 P1 2.3547(14) . ? N1 C2 1.162(7) . ? C2 C3 1.365(8) . ? C3 C4 1.208(8) . ? C4 C11 1.430(8) . ? P1 C51 1.835(5) . ? P1 C41 1.850(5) . ? P1 C31 1.860(5) . ? P2 C71 1.844(5) . ? P2 C61 1.847(6) . ? P2 C81 1.855(5) . ? P3 F5 1.583(5) . ? P3 F4 1.591(5) . ? P3 F2 1.594(4) . ? P3 F1 1.594(4) . ? P3 F6 1.602(4) . ? P3 F3 1.611(4) . ? C11 C16 1.398(8) . ? C11 C12 1.404(8) . ? C12 C13 1.379(8) . ? C13 C14 1.385(9) . ? C14 C15 1.387(9) . ? C15 C16 1.391(8) . ? C21 C22 1.411(8) . ? C21 C25 1.434(8) . ? C22 C23 1.410(7) . ? C23 C24 1.441(8) . ? C24 C25 1.410(8) . ? C31 C32 1.395(8) . ? C31 C36 1.407(8) . ? C32 C33 1.401(8) . ? C33 C34 1.371(10) . ? C34 C35 1.388(10) . ? C35 C36 1.390(8) . ? C41 C42 1.384(7) . ? C41 C46 1.415(7) . ? C42 C43 1.401(8) . ? C43 C44 1.378(8) . ? C44 C45 1.380(8) . ? C45 C46 1.385(8) . ? C51 C56 1.397(8) . ? C51 C52 1.398(8) . ? C52 C53 1.392(8) . ? C53 C54 1.393(9) . ? C54 C55 1.381(9) . ? C55 C56 1.386(8) . ? C61 C66 1.371(8) . ? C61 C62 1.409(7) . ? C62 C63 1.386(8) . ? C63 C64 1.387(8) . ? C64 C65 1.389(8) . ? C65 C66 1.382(8) . ? C71 C76 1.373(7) . ? C71 C72 1.405(8) . ? C72 C73 1.389(8) . ? C73 C74 1.377(9) . ? C74 C75 1.382(9) . ? C75 C76 1.398(8) . ? C81 C82 1.378(8) . ? C81 C86 1.393(8) . ? C82 C83 1.389(8) . ? C83 C84 1.367(9) . ? C84 C85 1.367(8) . ? C85 C86 1.390(8) . ? Cl1A C90A 1.69(6) . ? Cl2A C90A 1.77(7) . ? Cl1B C90B 1.690(19) . ? Cl2B C90B 1.75(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ru1 C21 159.95(19) . . ? N1 Ru1 C22 134.99(18) . . ? C21 Ru1 C22 37.17(19) . . ? N1 Ru1 C25 125.1(2) . . ? C21 Ru1 C25 37.8(2) . . ? C22 Ru1 C25 62.0(2) . . ? N1 Ru1 C23 102.01(18) . . ? C21 Ru1 C23 62.5(2) . . ? C22 Ru1 C23 36.95(19) . . ? C25 Ru1 C23 62.1(2) . . ? N1 Ru1 C24 97.30(19) . . ? C21 Ru1 C24 62.7(2) . . ? C22 Ru1 C24 62.1(2) . . ? C25 Ru1 C24 36.9(2) . . ? C23 Ru1 C24 37.7(2) . . ? N1 Ru1 P2 86.75(13) . . ? C21 Ru1 P2 109.79(15) . . ? C22 Ru1 P2 92.09(15) . . ? C25 Ru1 P2 147.53(16) . . ? C23 Ru1 P2 109.46(15) . . ? C24 Ru1 P2 147.04(15) . . ? N1 Ru1 P1 90.88(13) . . ? C21 Ru1 P1 96.63(15) . . ? C22 Ru1 P1 133.11(14) . . ? C25 Ru1 P1 85.68(15) . . ? C23 Ru1 P1 147.15(15) . . ? C24 Ru1 P1 111.34(15) . . ? P2 Ru1 P1 101.25(5) . . ? C2 N1 Ru1 177.4(4) . . ? N1 C2 C3 177.6(6) . . ? C4 C3 C2 175.9(7) . . ? C3 C4 C11 176.5(6) . . ? C51 P1 C41 105.0(2) . . ? C51 P1 C31 103.9(2) . . ? C41 P1 C31 98.6(2) . . ? C51 P1 Ru1 110.54(17) . . ? C41 P1 Ru1 111.48(17) . . ? C31 P1 Ru1 125.21(17) . . ? C71 P2 C61 99.5(2) . . ? C71 P2 C81 98.9(2) . . ? C61 P2 C81 107.3(2) . . ? C71 P2 Ru1 117.11(19) . . ? C61 P2 Ru1 117.14(18) . . ? C81 P2 Ru1 114.46(17) . . ? F5 P3 F4 91.6(3) . . ? F5 P3 F2 90.7(3) . . ? F4 P3 F2 177.5(3) . . ? F5 P3 F1 90.5(3) . . ? F4 P3 F1 90.7(3) . . ? F2 P3 F1 90.1(2) . . ? F5 P3 F6 90.6(3) . . ? F4 P3 F6 89.8(2) . . ? F2 P3 F6 89.3(2) . . ? F1 P3 F6 178.8(3) . . ? F5 P3 F3 179.6(3) . . ? F4 P3 F3 88.0(3) . . ? F2 P3 F3 89.6(2) . . ? F1 P3 F3 89.7(2) . . ? F6 P3 F3 89.2(2) . . ? C16 C11 C12 119.8(5) . . ? C16 C11 C4 121.1(5) . . ? C12 C11 C4 119.0(5) . . ? C13 C12 C11 119.8(6) . . ? C12 C13 C14 120.4(6) . . ? C13 C14 C15 120.2(6) . . ? C14 C15 C16 120.3(6) . . ? C15 C16 C11 119.4(6) . . ? C22 C21 C25 107.1(5) . . ? C22 C21 Ru1 71.9(3) . . ? C25 C21 Ru1 71.9(3) . . ? C23 C22 C21 109.3(5) . . ? C23 C22 Ru1 72.0(3) . . ? C21 C22 Ru1 71.0(3) . . ? C22 C23 C24 107.4(5) . . ? C22 C23 Ru1 71.1(3) . . ? C24 C23 Ru1 71.4(3) . . ? C25 C24 C23 107.5(5) . . ? C25 C24 Ru1 71.2(3) . . ? C23 C24 Ru1 71.0(3) . . ? C24 C25 C21 108.6(5) . . ? C24 C25 Ru1 71.9(3) . . ? C21 C25 Ru1 70.4(3) . . ? C32 C31 C36 119.0(5) . . ? C32 C31 P1 123.2(4) . . ? C36 C31 P1 117.7(4) . . ? C31 C32 C33 120.3(6) . . ? C34 C33 C32 120.0(6) . . ? C33 C34 C35 120.6(6) . . ? C34 C35 C36 120.1(6) . . ? C35 C36 C31 120.0(6) . . ? C42 C41 C46 119.0(5) . . ? C42 C41 P1 120.8(4) . . ? C46 C41 P1 120.1(4) . . ? C41 C42 C43 120.7(5) . . ? C44 C43 C42 119.9(5) . . ? C43 C44 C45 119.9(5) . . ? C44 C45 C46 121.2(5) . . ? C45 C46 C41 119.3(5) . . ? C56 C51 C52 118.5(5) . . ? C56 C51 P1 117.8(4) . . ? C52 C51 P1 123.6(4) . . ? C53 C52 C51 120.4(5) . . ? C52 C53 C54 120.0(6) . . ? C55 C54 C53 120.0(5) . . ? C54 C55 C56 119.9(6) . . ? C55 C56 C51 121.1(5) . . ? C66 C61 C62 119.8(5) . . ? C66 C61 P2 125.7(4) . . ? C62 C61 P2 114.4(4) . . ? C63 C62 C61 119.5(5) . . ? C62 C63 C64 120.0(5) . . ? C63 C64 C65 119.9(5) . . ? C66 C65 C64 120.1(5) . . ? C61 C66 C65 120.6(5) . . ? C76 C71 C72 118.4(5) . . ? C76 C71 P2 122.0(4) . . ? C72 C71 P2 119.0(4) . . ? C73 C72 C71 120.4(6) . . ? C74 C73 C72 120.4(6) . . ? C73 C74 C75 119.9(6) . . ? C74 C75 C76 119.7(6) . . ? C71 C76 C75 121.3(6) . . ? C82 C81 C86 117.7(5) . . ? C82 C81 P2 119.9(4) . . ? C86 C81 P2 121.9(4) . . ? C81 C82 C83 120.9(6) . . ? C84 C83 C82 120.7(6) . . ? C83 C84 C85 119.4(5) . . ? C84 C85 C86 120.3(6) . . ? C85 C86 C81 120.9(5) . . ? Cl1A C90A Cl2A 118(3) . . ? Cl1B C90B Cl2B 114.6(11) . . ? 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 C21 Ru1 N1 C2 155(9) . . . . ? C22 Ru1 N1 C2 98(10) . . . . ? C25 Ru1 N1 C2 -178(100) . . . . ? C23 Ru1 N1 C2 117(10) . . . . ? C24 Ru1 N1 C2 155(10) . . . . ? P2 Ru1 N1 C2 8(10) . . . . ? P1 Ru1 N1 C2 -93(10) . . . . ? Ru1 N1 C2 C3 45(22) . . . . ? N1 C2 C3 C4 -17(21) . . . . ? C2 C3 C4 C11 -11(18) . . . . ? N1 Ru1 P1 C51 -175.7(2) . . . . ? C21 Ru1 P1 C51 -14.3(2) . . . . ? C22 Ru1 P1 C51 -6.3(3) . . . . ? C25 Ru1 P1 C51 -50.5(2) . . . . ? C23 Ru1 P1 C51 -61.7(3) . . . . ? C24 Ru1 P1 C51 -77.5(2) . . . . ? P2 Ru1 P1 C51 97.4(2) . . . . ? N1 Ru1 P1 C41 -59.4(2) . . . . ? C21 Ru1 P1 C41 102.0(2) . . . . ? C22 Ru1 P1 C41 110.0(3) . . . . ? C25 Ru1 P1 C41 65.8(2) . . . . ? C23 Ru1 P1 C41 54.7(3) . . . . ? C24 Ru1 P1 C41 38.8(2) . . . . ? P2 Ru1 P1 C41 -146.25(18) . . . . ? N1 Ru1 P1 C31 58.9(3) . . . . ? C21 Ru1 P1 C31 -139.7(3) . . . . ? C22 Ru1 P1 C31 -131.7(3) . . . . ? C25 Ru1 P1 C31 -175.9(3) . . . . ? C23 Ru1 P1 C31 172.9(3) . . . . ? C24 Ru1 P1 C31 157.1(3) . . . . ? P2 Ru1 P1 C31 -28.0(2) . . . . ? N1 Ru1 P2 C71 99.2(2) . . . . ? C21 Ru1 P2 C71 -69.2(2) . . . . ? C22 Ru1 P2 C71 -35.7(2) . . . . ? C25 Ru1 P2 C71 -70.8(3) . . . . ? C23 Ru1 P2 C71 -2.4(2) . . . . ? C24 Ru1 P2 C71 0.8(3) . . . . ? P1 Ru1 P2 C71 -170.54(19) . . . . ? N1 Ru1 P2 C61 -142.7(2) . . . . ? C21 Ru1 P2 C61 48.9(3) . . . . ? C22 Ru1 P2 C61 82.3(2) . . . . ? C25 Ru1 P2 C61 47.3(3) . . . . ? C23 Ru1 P2 C61 115.7(2) . . . . ? C24 Ru1 P2 C61 118.9(3) . . . . ? P1 Ru1 P2 C61 -52.5(2) . . . . ? N1 Ru1 P2 C81 -15.8(2) . . . . ? C21 Ru1 P2 C81 175.8(2) . . . . ? C22 Ru1 P2 C81 -150.8(2) . . . . ? C25 Ru1 P2 C81 174.2(3) . . . . ? C23 Ru1 P2 C81 -117.4(2) . . . . ? C24 Ru1 P2 C81 -114.2(3) . . . . ? P1 Ru1 P2 C81 74.5(2) . . . . ? C3 C4 C11 C16 138(10) . . . . ? C3 C4 C11 C12 -38(10) . . . . ? C16 C11 C12 C13 -1.7(9) . . . . ? C4 C11 C12 C13 175.0(6) . . . . ? C11 C12 C13 C14 -0.5(9) . . . . ? C12 C13 C14 C15 2.3(10) . . . . ? C13 C14 C15 C16 -1.8(10) . . . . ? C14 C15 C16 C11 -0.5(9) . . . . ? C12 C11 C16 C15 2.2(9) . . . . ? C4 C11 C16 C15 -174.4(5) . . . . ? N1 Ru1 C21 C22 -78.4(6) . . . . ? C25 Ru1 C21 C22 -115.6(5) . . . . ? C23 Ru1 C21 C22 -36.5(3) . . . . ? C24 Ru1 C21 C22 -79.1(4) . . . . ? P2 Ru1 C21 C22 65.8(3) . . . . ? P1 Ru1 C21 C22 170.3(3) . . . . ? N1 Ru1 C21 C25 37.2(7) . . . . ? C22 Ru1 C21 C25 115.6(5) . . . . ? C23 Ru1 C21 C25 79.2(3) . . . . ? C24 Ru1 C21 C25 36.5(3) . . . . ? P2 Ru1 C21 C25 -178.6(3) . . . . ? P1 Ru1 C21 C25 -74.1(3) . . . . ? C25 C21 C22 C23 -1.6(6) . . . . ? Ru1 C21 C22 C23 62.1(4) . . . . ? C25 C21 C22 Ru1 -63.7(4) . . . . ? N1 Ru1 C22 C23 32.9(4) . . . . ? C21 Ru1 C22 C23 -118.7(5) . . . . ? C25 Ru1 C22 C23 -80.0(4) . . . . ? C24 Ru1 C22 C23 -38.1(3) . . . . ? P2 Ru1 C22 C23 120.4(3) . . . . ? P1 Ru1 C22 C23 -132.0(3) . . . . ? N1 Ru1 C22 C21 151.7(3) . . . . ? C25 Ru1 C22 C21 38.7(3) . . . . ? C23 Ru1 C22 C21 118.7(5) . . . . ? C24 Ru1 C22 C21 80.6(4) . . . . ? P2 Ru1 C22 C21 -120.8(3) . . . . ? P1 Ru1 C22 C21 -13.3(4) . . . . ? C21 C22 C23 C24 1.0(6) . . . . ? Ru1 C22 C23 C24 62.5(4) . . . . ? C21 C22 C23 Ru1 -61.4(4) . . . . ? N1 Ru1 C23 C22 -156.9(3) . . . . ? C21 Ru1 C23 C22 36.7(3) . . . . ? C25 Ru1 C23 C22 79.5(3) . . . . ? C24 Ru1 C23 C22 116.7(5) . . . . ? P2 Ru1 C23 C22 -66.1(3) . . . . ? P1 Ru1 C23 C22 92.1(4) . . . . ? N1 Ru1 C23 C24 86.4(3) . . . . ? C21 Ru1 C23 C24 -80.1(3) . . . . ? C22 Ru1 C23 C24 -116.7(5) . . . . ? C25 Ru1 C23 C24 -37.2(3) . . . . ? P2 Ru1 C23 C24 177.2(3) . . . . ? P1 Ru1 C23 C24 -24.6(5) . . . . ? C22 C23 C24 C25 0.0(6) . . . . ? Ru1 C23 C24 C25 62.3(4) . . . . ? C22 C23 C24 Ru1 -62.3(4) . . . . ? N1 Ru1 C24 C25 142.8(3) . . . . ? C21 Ru1 C24 C25 -37.4(3) . . . . ? C22 Ru1 C24 C25 -79.6(3) . . . . ? C23 Ru1 C24 C25 -117.0(5) . . . . ? P2 Ru1 C24 C25 -121.9(3) . . . . ? P1 Ru1 C24 C25 49.0(3) . . . . ? N1 Ru1 C24 C23 -100.2(3) . . . . ? C21 Ru1 C24 C23 79.5(3) . . . . ? C22 Ru1 C24 C23 37.4(3) . . . . ? C25 Ru1 C24 C23 117.0(5) . . . . ? P2 Ru1 C24 C23 -4.9(5) . . . . ? P1 Ru1 C24 C23 166.0(3) . . . . ? C23 C24 C25 C21 -0.9(6) . . . . ? Ru1 C24 C25 C21 61.2(4) . . . . ? C23 C24 C25 Ru1 -62.1(4) . . . . ? C22 C21 C25 C24 1.6(6) . . . . ? Ru1 C21 C25 C24 -62.1(4) . . . . ? C22 C21 C25 Ru1 63.7(4) . . . . ? N1 Ru1 C25 C24 -47.1(4) . . . . ? C21 Ru1 C25 C24 118.2(5) . . . . ? C22 Ru1 C25 C24 80.1(3) . . . . ? C23 Ru1 C25 C24 38.0(3) . . . . ? P2 Ru1 C25 C24 120.6(3) . . . . ? P1 Ru1 C25 C24 -135.2(3) . . . . ? N1 Ru1 C25 C21 -165.3(3) . . . . ? C22 Ru1 C25 C21 -38.1(3) . . . . ? C23 Ru1 C25 C21 -80.1(3) . . . . ? C24 Ru1 C25 C21 -118.2(5) . . . . ? P2 Ru1 C25 C21 2.5(5) . . . . ? P1 Ru1 C25 C21 106.7(3) . . . . ? C51 P1 C31 C32 -33.9(5) . . . . ? C41 P1 C31 C32 -141.7(5) . . . . ? Ru1 P1 C31 C32 94.3(5) . . . . ? C51 P1 C31 C36 148.7(4) . . . . ? C41 P1 C31 C36 40.9(5) . . . . ? Ru1 P1 C31 C36 -83.2(4) . . . . ? C36 C31 C32 C33 1.2(8) . . . . ? P1 C31 C32 C33 -176.1(4) . . . . ? C31 C32 C33 C34 -1.0(9) . . . . ? C32 C33 C34 C35 -0.2(10) . . . . ? C33 C34 C35 C36 1.1(10) . . . . ? C34 C35 C36 C31 -0.8(9) . . . . ? C32 C31 C36 C35 -0.3(8) . . . . ? P1 C31 C36 C35 177.2(5) . . . . ? C51 P1 C41 C42 130.3(4) . . . . ? C31 P1 C41 C42 -122.7(4) . . . . ? Ru1 P1 C41 C42 10.6(5) . . . . ? C51 P1 C41 C46 -53.6(5) . . . . ? C31 P1 C41 C46 53.4(5) . . . . ? Ru1 P1 C41 C46 -173.3(4) . . . . ? C46 C41 C42 C43 0.8(8) . . . . ? P1 C41 C42 C43 177.0(4) . . . . ? C41 C42 C43 C44 1.2(8) . . . . ? C42 C43 C44 C45 -0.9(8) . . . . ? C43 C44 C45 C46 -1.6(9) . . . . ? C44 C45 C46 C41 3.6(9) . . . . ? C42 C41 C46 C45 -3.2(8) . . . . ? P1 C41 C46 C45 -179.4(4) . . . . ? C41 P1 C51 C56 174.3(4) . . . . ? C31 P1 C51 C56 71.3(5) . . . . ? Ru1 P1 C51 C56 -65.3(5) . . . . ? C41 P1 C51 C52 -10.0(5) . . . . ? C31 P1 C51 C52 -113.0(5) . . . . ? Ru1 P1 C51 C52 110.3(4) . . . . ? C56 C51 C52 C53 -0.7(8) . . . . ? P1 C51 C52 C53 -176.3(4) . . . . ? C51 C52 C53 C54 -0.9(9) . . . . ? C52 C53 C54 C55 0.7(9) . . . . ? C53 C54 C55 C56 1.1(9) . . . . ? C54 C55 C56 C51 -2.9(9) . . . . ? C52 C51 C56 C55 2.6(8) . . . . ? P1 C51 C56 C55 178.5(4) . . . . ? C71 P2 C61 C66 -112.7(5) . . . . ? C81 P2 C61 C66 -10.3(6) . . . . ? Ru1 P2 C61 C66 120.0(5) . . . . ? C71 P2 C61 C62 64.6(4) . . . . ? C81 P2 C61 C62 167.0(4) . . . . ? Ru1 P2 C61 C62 -62.6(4) . . . . ? C66 C61 C62 C63 0.9(8) . . . . ? P2 C61 C62 C63 -176.6(4) . . . . ? C61 C62 C63 C64 -0.1(9) . . . . ? C62 C63 C64 C65 -1.3(9) . . . . ? C63 C64 C65 C66 2.0(10) . . . . ? C62 C61 C66 C65 -0.1(9) . . . . ? P2 C61 C66 C65 177.0(5) . . . . ? C64 C65 C66 C61 -1.3(9) . . . . ? C61 P2 C71 C76 -153.2(4) . . . . ? C81 P2 C71 C76 97.5(5) . . . . ? Ru1 P2 C71 C76 -25.9(5) . . . . ? C61 P2 C71 C72 35.5(5) . . . . ? C81 P2 C71 C72 -73.8(5) . . . . ? Ru1 P2 C71 C72 162.8(4) . . . . ? C76 C71 C72 C73 -0.3(9) . . . . ? P2 C71 C72 C73 171.3(5) . . . . ? C71 C72 C73 C74 1.0(11) . . . . ? C72 C73 C74 C75 -0.6(11) . . . . ? C73 C74 C75 C76 -0.5(9) . . . . ? C72 C71 C76 C75 -0.8(8) . . . . ? P2 C71 C76 C75 -172.1(4) . . . . ? C74 C75 C76 C71 1.2(8) . . . . ? C71 P2 C81 C82 -27.7(5) . . . . ? C61 P2 C81 C82 -130.6(5) . . . . ? Ru1 P2 C81 C82 97.6(5) . . . . ? C71 P2 C81 C86 161.0(5) . . . . ? C61 P2 C81 C86 58.1(5) . . . . ? Ru1 P2 C81 C86 -73.8(5) . . . . ? C86 C81 C82 C83 -1.3(9) . . . . ? P2 C81 C82 C83 -173.1(5) . . . . ? C81 C82 C83 C84 -1.6(11) . . . . ? C82 C83 C84 C85 2.9(11) . . . . ? C83 C84 C85 C86 -1.3(10) . . . . ? C84 C85 C86 C81 -1.7(9) . . . . ? C82 C81 C86 C85 3.0(8) . . . . ? P2 C81 C86 C85 174.5(4) . . . . ? #===END data_3 _database_code_CSD 188694 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H40 F6 N P3 Ru' _chemical_formula_weight 938.79 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.6383(4) _cell_length_b 13.9146(3) _cell_length_c 20.1345(5) _cell_angle_alpha 90.00 _cell_angle_beta 108.921(1) _cell_angle_gamma 90.00 _cell_volume 4144.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 9687 _cell_measurement_theta_min 2.97 _cell_measurement_theta_max 28.29 _exptl_crystal_description block _exptl_crystal_colour 'light yellow' _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.505 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1912 _exptl_absorpt_coefficient_mu 0.557 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.913 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _diffrn_ambient_temperature 120(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 SMART-6K CCD Diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 44123 _diffrn_reflns_av_R_equivalents 0.0171 _diffrn_reflns_av_sigmaI/netI 0.0144 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.44 _diffrn_reflns_theta_max 28.29 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.997 _reflns_number_total 10287 _reflns_number_gt 9438 _reflns_threshold_expression >2sigma(I) _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^)+(0.0282P)^2^+2.4625P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _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 10287 _refine_ls_number_parameters 532 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0260 _refine_ls_R_factor_gt 0.0231 _refine_ls_wR_factor_ref 0.0602 _refine_ls_wR_factor_gt 0.0585 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.391 _refine_diff_density_min -0.231 _refine_diff_density_rms 0.055 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 0.842147(7) 0.311804(7) 0.170087(5) 0.01508(3) Uani 1 1 d . . . N1 N 0.97474(8) 0.34386(8) 0.18767(6) 0.0198(2) Uani 1 1 d . . . C2 C 1.05081(9) 0.35910(10) 0.20587(8) 0.0228(3) Uani 1 1 d . . . P1 P 0.78901(2) 0.38068(2) 0.058498(17) 0.01682(7) Uani 1 1 d . . . P2 P 0.87177(2) 0.15870(2) 0.135378(18) 0.01646(7) Uani 1 1 d . . . P3 P 1.46110(3) 0.13042(3) 0.18961(2) 0.02503(8) Uani 1 1 d . . . F1 F 1.35379(6) 0.12505(8) 0.17152(6) 0.0422(3) Uani 1 1 d . . . F2 F 1.44892(9) 0.20126(10) 0.12483(7) 0.0607(4) Uani 1 1 d . . . F3 F 1.46605(8) 0.21905(7) 0.24114(6) 0.0445(3) Uani 1 1 d . . . F4 F 1.47487(7) 0.05815(7) 0.25377(5) 0.0313(2) Uani 1 1 d . . . F5 F 1.45737(6) 0.03919(8) 0.13964(5) 0.0375(2) Uani 1 1 d . . . F6 F 1.56927(6) 0.13528(8) 0.20726(5) 0.0360(2) Uani 1 1 d . . . C11 C 1.14705(9) 0.37464(10) 0.22978(8) 0.0249(3) Uani 1 1 d . . . C12 C 1.18972(10) 0.40466(12) 0.29856(9) 0.0290(3) Uani 1 1 d . . . H12 H 1.1558 0.4161 0.3293 0.035 Uiso 1 1 calc R . . C13 C 1.28298(11) 0.41766(13) 0.32157(10) 0.0358(4) Uani 1 1 d . . . H13 H 1.3130 0.4383 0.3683 0.043 Uiso 1 1 calc R . . C14 C 1.33207(11) 0.40066(14) 0.27673(11) 0.0408(4) Uani 1 1 d . . . H14 H 1.3957 0.4096 0.2929 0.049 Uiso 1 1 calc R . . C15 C 1.28950(12) 0.37084(15) 0.20870(11) 0.0429(4) Uani 1 1 d . . . H15 H 1.3240 0.3590 0.1784 0.051 Uiso 1 1 calc R . . C16 C 1.19631(11) 0.35799(13) 0.18420(10) 0.0348(4) Uani 1 1 d . . . H16 H 1.1666 0.3382 0.1372 0.042 Uiso 1 1 calc R . . C21 C 0.71383(10) 0.30437(10) 0.19355(8) 0.0218(3) Uani 1 1 d . . . H21 H 0.6546 0.2800 0.1616 0.026 Uiso 1 1 calc R . . C22 C 0.78029(10) 0.25002(11) 0.24555(7) 0.0237(3) Uani 1 1 d . . . H22 H 0.7762 0.1801 0.2555 0.028 Uiso 1 1 calc R . . C23 C 0.85108(10) 0.31274(11) 0.28274(7) 0.0254(3) Uani 1 1 d . . . H23 H 0.9053 0.2948 0.3233 0.031 Uiso 1 1 calc R . . C24 C 0.82816(10) 0.40761(11) 0.25493(7) 0.0247(3) Uani 1 1 d . . . H24 H 0.8636 0.4675 0.2726 0.030 Uiso 1 1 calc R . . C25 C 0.74387(10) 0.40231(10) 0.20112(8) 0.0224(3) Uani 1 1 d . . . H25 H 0.7096 0.4581 0.1739 0.027 Uiso 1 1 calc R . . C31 C 0.84508(10) 0.37131(10) -0.00832(7) 0.0227(3) Uani 1 1 d . . . C32 C 0.93865(10) 0.38513(11) 0.01438(8) 0.0260(3) Uani 1 1 d . . . H32 H 0.9703 0.3931 0.0630 0.031 Uiso 1 1 calc R . . C33 C 0.98612(12) 0.38744(12) -0.03326(9) 0.0327(3) Uani 1 1 d . . . H33 H 1.0497 0.3972 -0.0172 0.039 Uiso 1 1 calc R . . C34 C 0.94058(14) 0.37553(13) -0.10411(10) 0.0396(4) Uani 1 1 d . . . H34 H 0.9729 0.3760 -0.1367 0.048 Uiso 1 1 calc R . . C35 C 0.84788(14) 0.36291(15) -0.12746(9) 0.0426(4) Uani 1 1 d . . . H35 H 0.8167 0.3557 -0.1762 0.051 Uiso 1 1 calc R . . C36 C 0.79976(12) 0.36073(13) -0.08001(8) 0.0330(3) Uani 1 1 d . . . H36 H 0.7361 0.3520 -0.0966 0.040 Uiso 1 1 calc R . . C41 C 0.77996(9) 0.51269(10) 0.05930(7) 0.0195(3) Uani 1 1 d . . . C42 C 0.82750(9) 0.56473(10) 0.11878(7) 0.0222(3) Uani 1 1 d . . . H42 H 0.8644 0.5319 0.1593 0.027 Uiso 1 1 calc R . . C43 C 0.82153(11) 0.66473(11) 0.11940(8) 0.0273(3) Uani 1 1 d . . . H43 H 0.8541 0.6997 0.1603 0.033 Uiso 1 1 calc R . . C44 C 0.76810(11) 0.71307(11) 0.06038(9) 0.0292(3) Uani 1 1 d . . . H44 H 0.7625 0.7810 0.0613 0.035 Uiso 1 1 calc R . . C45 C 0.72269(10) 0.66224(11) -0.00020(9) 0.0293(3) Uani 1 1 d . . . H45 H 0.6873 0.6956 -0.0410 0.035 Uiso 1 1 calc R . . C46 C 0.72898(10) 0.56273(11) -0.00110(8) 0.0250(3) Uani 1 1 d . . . H46 H 0.6986 0.5283 -0.0428 0.030 Uiso 1 1 calc R . . C51 C 0.67222(9) 0.34196(10) 0.01516(7) 0.0201(3) Uani 1 1 d . . . C52 C 0.60032(9) 0.39205(11) 0.02595(7) 0.0232(3) Uani 1 1 d . . . H52 H 0.6114 0.4512 0.0508 0.028 Uiso 1 1 calc R . . C53 C 0.51245(10) 0.35585(12) 0.00049(8) 0.0279(3) Uani 1 1 d . . . H53 H 0.4641 0.3904 0.0082 0.033 Uiso 1 1 calc R . . C54 C 0.49534(10) 0.26972(12) -0.03607(8) 0.0292(3) Uani 1 1 d . . . H54 H 0.4355 0.2451 -0.0532 0.035 Uiso 1 1 calc R . . C55 C 0.56592(11) 0.21967(11) -0.04752(8) 0.0290(3) Uani 1 1 d . . . H55 H 0.5543 0.1610 -0.0730 0.035 Uiso 1 1 calc R . . C56 C 0.65383(10) 0.25502(10) -0.02177(7) 0.0247(3) Uani 1 1 d . . . H56 H 0.7019 0.2198 -0.0293 0.030 Uiso 1 1 calc R . . C61 C 0.77621(9) 0.08348(9) 0.08550(7) 0.0185(2) Uani 1 1 d . . . C62 C 0.69857(9) 0.08385(10) 0.10553(7) 0.0221(3) Uani 1 1 d . . . H62 H 0.6950 0.1264 0.1415 0.027 Uiso 1 1 calc R . . C63 C 0.62642(9) 0.02293(11) 0.07367(8) 0.0245(3) Uani 1 1 d . . . H63 H 0.5749 0.0227 0.0888 0.029 Uiso 1 1 calc R . . C64 C 0.62978(10) -0.03747(11) 0.01978(8) 0.0246(3) Uani 1 1 d . . . H64 H 0.5800 -0.0780 -0.0029 0.030 Uiso 1 1 calc R . . C65 C 0.70633(10) -0.03848(10) -0.00086(8) 0.0242(3) Uani 1 1 d . . . H65 H 0.7086 -0.0795 -0.0380 0.029 Uiso 1 1 calc R . . C66 C 0.77981(9) 0.02025(10) 0.03251(7) 0.0218(3) Uani 1 1 d . . . H66 H 0.8327 0.0173 0.0192 0.026 Uiso 1 1 calc R . . C71 C 0.92423(9) 0.08040(10) 0.21140(7) 0.0199(3) Uani 1 1 d . . . C72 C 0.90980(9) -0.01886(10) 0.20746(8) 0.0231(3) Uani 1 1 d . . . H72 H 0.8709 -0.0465 0.1653 0.028 Uiso 1 1 calc R . . C73 C 0.95186(10) -0.07761(11) 0.26472(8) 0.0271(3) Uani 1 1 d . . . H73 H 0.9417 -0.1450 0.2614 0.032 Uiso 1 1 calc R . . C74 C 1.00845(10) -0.03817(12) 0.32644(8) 0.0291(3) Uani 1 1 d . . . H74 H 1.0366 -0.0783 0.3656 0.035 Uiso 1 1 calc R . . C75 C 1.02396(11) 0.06025(12) 0.33102(8) 0.0307(3) Uani 1 1 d . . . H75 H 1.0631 0.0874 0.3732 0.037 Uiso 1 1 calc R . . C76 C 0.98215(10) 0.11907(11) 0.27383(8) 0.0267(3) Uani 1 1 d . . . H76 H 0.9931 0.1863 0.2773 0.032 Uiso 1 1 calc R . . C81 C 0.95394(9) 0.14919(10) 0.08814(8) 0.0210(3) Uani 1 1 d . . . C82 C 1.04608(10) 0.13895(11) 0.12525(9) 0.0288(3) Uani 1 1 d . . . H82 H 1.0656 0.1318 0.1748 0.035 Uiso 1 1 calc R . . C83 C 1.10945(11) 0.13918(12) 0.08992(11) 0.0365(4) Uani 1 1 d . . . H83 H 1.1720 0.1339 0.1157 0.044 Uiso 1 1 calc R . . C84 C 1.08160(12) 0.14701(12) 0.01767(11) 0.0374(4) Uani 1 1 d . . . H84 H 1.1250 0.1465 -0.0062 0.045 Uiso 1 1 calc R . . C85 C 0.99074(12) 0.15559(11) -0.01990(9) 0.0330(3) Uani 1 1 d . . . H85 H 0.9716 0.1597 -0.0697 0.040 Uiso 1 1 calc R . . C86 C 0.92727(11) 0.15818(10) 0.01501(8) 0.0254(3) Uani 1 1 d . . . H86 H 0.8651 0.1661 -0.0111 0.030 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01405(5) 0.01621(5) 0.01499(5) 0.00016(4) 0.00472(4) 0.00080(3) N1 0.0198(5) 0.0188(5) 0.0211(5) -0.0011(4) 0.0069(4) 0.0007(4) C2 0.0220(7) 0.0203(6) 0.0264(7) -0.0011(5) 0.0082(5) 0.0004(5) P1 0.01603(15) 0.01809(15) 0.01628(15) 0.00098(12) 0.00513(12) 0.00121(12) P2 0.01432(14) 0.01677(15) 0.01812(15) -0.00006(12) 0.00502(12) 0.00063(12) P3 0.02233(17) 0.02744(19) 0.02471(18) 0.00396(15) 0.00679(14) -0.00047(14) F1 0.0220(5) 0.0478(6) 0.0549(7) -0.0036(5) 0.0097(4) 0.0030(4) F2 0.0591(8) 0.0674(8) 0.0503(7) 0.0374(6) 0.0106(6) 0.0015(6) F3 0.0459(6) 0.0250(5) 0.0653(7) -0.0104(5) 0.0217(5) -0.0040(4) F4 0.0407(5) 0.0292(5) 0.0243(4) 0.0019(4) 0.0111(4) -0.0056(4) F5 0.0315(5) 0.0542(6) 0.0278(5) -0.0130(4) 0.0111(4) -0.0047(4) F6 0.0232(4) 0.0458(6) 0.0396(5) -0.0007(4) 0.0108(4) -0.0071(4) C11 0.0173(6) 0.0227(7) 0.0342(8) -0.0012(6) 0.0077(6) -0.0009(5) C12 0.0213(7) 0.0316(8) 0.0336(8) -0.0029(6) 0.0081(6) 0.0006(6) C13 0.0223(7) 0.0418(9) 0.0383(9) -0.0052(7) 0.0029(6) -0.0030(7) C14 0.0174(7) 0.0497(11) 0.0537(11) -0.0034(9) 0.0091(7) -0.0048(7) C15 0.0249(8) 0.0570(12) 0.0530(11) -0.0079(9) 0.0211(8) -0.0044(8) C16 0.0257(8) 0.0421(9) 0.0381(9) -0.0091(7) 0.0124(7) -0.0060(7) C21 0.0207(6) 0.0255(7) 0.0225(7) -0.0006(5) 0.0115(5) 0.0008(5) C22 0.0287(7) 0.0247(7) 0.0218(6) 0.0023(5) 0.0139(6) 0.0014(6) C23 0.0278(7) 0.0329(8) 0.0164(6) -0.0005(5) 0.0083(5) 0.0015(6) C24 0.0289(7) 0.0271(7) 0.0213(7) -0.0056(5) 0.0127(6) -0.0016(6) C25 0.0244(7) 0.0228(6) 0.0249(7) -0.0008(5) 0.0146(6) 0.0039(5) C31 0.0284(7) 0.0208(6) 0.0221(7) 0.0026(5) 0.0127(6) 0.0023(5) C32 0.0296(7) 0.0240(7) 0.0287(7) 0.0000(6) 0.0153(6) -0.0019(6) C33 0.0375(8) 0.0273(7) 0.0427(9) 0.0011(7) 0.0262(8) -0.0020(6) C34 0.0549(11) 0.0389(9) 0.0384(9) 0.0052(7) 0.0336(9) 0.0036(8) C35 0.0545(11) 0.0550(11) 0.0222(8) 0.0029(8) 0.0180(8) 0.0071(9) C36 0.0344(8) 0.0414(9) 0.0238(7) 0.0025(7) 0.0105(6) 0.0044(7) C41 0.0172(6) 0.0197(6) 0.0227(6) 0.0024(5) 0.0078(5) 0.0011(5) C42 0.0229(6) 0.0222(6) 0.0217(6) 0.0023(5) 0.0074(5) 0.0001(5) C43 0.0309(8) 0.0219(7) 0.0300(8) -0.0017(6) 0.0113(6) -0.0026(6) C44 0.0295(7) 0.0203(7) 0.0418(9) 0.0055(6) 0.0169(7) 0.0025(6) C45 0.0255(7) 0.0265(7) 0.0340(8) 0.0119(6) 0.0070(6) 0.0041(6) C46 0.0226(6) 0.0254(7) 0.0246(7) 0.0041(6) 0.0041(5) -0.0003(5) C51 0.0189(6) 0.0231(6) 0.0159(6) 0.0031(5) 0.0022(5) -0.0006(5) C52 0.0215(6) 0.0272(7) 0.0197(6) -0.0007(5) 0.0050(5) -0.0001(5) C53 0.0204(7) 0.0385(8) 0.0244(7) 0.0007(6) 0.0068(6) -0.0009(6) C54 0.0242(7) 0.0358(8) 0.0232(7) 0.0049(6) 0.0016(6) -0.0084(6) C55 0.0315(8) 0.0242(7) 0.0244(7) 0.0013(6) -0.0005(6) -0.0045(6) C56 0.0246(7) 0.0225(7) 0.0225(7) 0.0012(5) 0.0015(5) 0.0024(5) C61 0.0167(6) 0.0177(6) 0.0191(6) 0.0009(5) 0.0033(5) -0.0003(5) C62 0.0209(6) 0.0243(7) 0.0213(6) -0.0011(5) 0.0068(5) -0.0004(5) C63 0.0187(6) 0.0298(7) 0.0248(7) 0.0033(6) 0.0066(5) -0.0019(5) C64 0.0215(6) 0.0246(7) 0.0235(7) 0.0022(5) 0.0014(5) -0.0040(5) C65 0.0257(7) 0.0218(6) 0.0226(7) -0.0033(5) 0.0042(5) -0.0002(5) C66 0.0185(6) 0.0219(6) 0.0248(7) -0.0026(5) 0.0069(5) 0.0005(5) C71 0.0175(6) 0.0211(6) 0.0215(6) 0.0029(5) 0.0067(5) 0.0034(5) C72 0.0193(6) 0.0221(6) 0.0277(7) 0.0024(5) 0.0075(5) 0.0013(5) C73 0.0247(7) 0.0232(7) 0.0368(8) 0.0098(6) 0.0147(6) 0.0047(6) C74 0.0261(7) 0.0359(8) 0.0272(7) 0.0123(6) 0.0111(6) 0.0115(6) C75 0.0296(8) 0.0369(8) 0.0218(7) 0.0016(6) 0.0030(6) 0.0094(6) C76 0.0271(7) 0.0238(7) 0.0253(7) -0.0001(6) 0.0029(6) 0.0046(6) C81 0.0195(6) 0.0159(6) 0.0305(7) -0.0012(5) 0.0122(5) 0.0005(5) C82 0.0214(7) 0.0250(7) 0.0413(9) -0.0008(6) 0.0118(6) 0.0017(6) C83 0.0226(7) 0.0289(8) 0.0632(12) -0.0029(8) 0.0211(8) 0.0015(6) C84 0.0399(9) 0.0246(8) 0.0629(12) -0.0027(8) 0.0376(9) 0.0007(7) C85 0.0447(9) 0.0247(7) 0.0400(9) 0.0000(7) 0.0282(8) -0.0002(7) C86 0.0298(7) 0.0198(6) 0.0312(8) 0.0004(6) 0.0163(6) 0.0015(5) 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 2.0366(11) . ? Ru1 C21 2.2079(14) . ? Ru1 C22 2.2219(14) . ? Ru1 C23 2.2269(14) . ? Ru1 C25 2.2274(13) . ? Ru1 C24 2.2328(14) . ? Ru1 P1 2.3338(3) . ? Ru1 P2 2.3348(3) . ? N1 C2 1.1454(18) . ? C2 C11 1.4400(19) . ? P1 C51 1.8314(14) . ? P1 C31 1.8332(14) . ? P1 C41 1.8427(14) . ? P2 C61 1.8342(13) . ? P2 C81 1.8345(14) . ? P2 C71 1.8409(14) . ? P3 F4 1.5957(10) . ? P3 F2 1.5963(11) . ? P3 F3 1.5972(11) . ? P3 F1 1.5993(10) . ? P3 F5 1.6091(11) . ? P3 F6 1.6132(10) . ? C11 C12 1.392(2) . ? C11 C16 1.396(2) . ? C12 C13 1.391(2) . ? C13 C14 1.382(3) . ? C14 C15 1.379(3) . ? C15 C16 1.390(2) . ? C21 C22 1.429(2) . ? C21 C25 1.433(2) . ? C22 C23 1.418(2) . ? C23 C24 1.433(2) . ? C24 C25 1.411(2) . ? C31 C36 1.394(2) . ? C31 C32 1.398(2) . ? C32 C33 1.391(2) . ? C33 C34 1.382(3) . ? C34 C35 1.383(3) . ? C35 C36 1.395(2) . ? C41 C42 1.3906(19) . ? C41 C46 1.4038(19) . ? C42 C43 1.395(2) . ? C43 C44 1.385(2) . ? C44 C45 1.390(2) . ? C45 C46 1.389(2) . ? C51 C52 1.398(2) . ? C51 C56 1.400(2) . ? C52 C53 1.396(2) . ? C53 C54 1.386(2) . ? C54 C55 1.386(2) . ? C55 C56 1.392(2) . ? C61 C62 1.3980(19) . ? C61 C66 1.3980(19) . ? C62 C63 1.3906(19) . ? C63 C64 1.387(2) . ? C64 C65 1.389(2) . ? C65 C66 1.3925(19) . ? C71 C76 1.397(2) . ? C71 C72 1.3976(19) . ? C72 C73 1.392(2) . ? C73 C74 1.384(2) . ? C74 C75 1.389(2) . ? C75 C76 1.391(2) . ? C81 C82 1.399(2) . ? C81 C86 1.400(2) . ? C82 C83 1.395(2) . ? C83 C84 1.381(3) . ? C84 C85 1.381(3) . ? C85 C86 1.390(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ru1 C21 156.60(5) . . ? N1 Ru1 C22 127.61(5) . . ? C21 Ru1 C22 37.65(5) . . ? N1 Ru1 C23 95.60(5) . . ? C21 Ru1 C23 62.84(5) . . ? C22 Ru1 C23 37.17(5) . . ? N1 Ru1 C25 125.71(5) . . ? C21 Ru1 C25 37.71(5) . . ? C22 Ru1 C25 62.22(5) . . ? C23 Ru1 C25 62.10(5) . . ? N1 Ru1 C24 94.76(5) . . ? C21 Ru1 C24 62.81(5) . . ? C22 Ru1 C24 62.32(5) . . ? C23 Ru1 C24 37.50(5) . . ? C25 Ru1 C24 36.88(5) . . ? N1 Ru1 P1 95.86(3) . . ? C21 Ru1 P1 99.24(4) . . ? C22 Ru1 P1 135.99(4) . . ? C23 Ru1 P1 149.70(4) . . ? C25 Ru1 P1 88.58(4) . . ? C24 Ru1 P1 113.50(4) . . ? N1 Ru1 P2 87.83(3) . . ? C21 Ru1 P2 107.67(4) . . ? C22 Ru1 P2 91.39(4) . . ? C23 Ru1 P2 110.93(4) . . ? C25 Ru1 P2 145.26(4) . . ? C24 Ru1 P2 148.42(4) . . ? P1 Ru1 P2 97.459(12) . . ? C2 N1 Ru1 171.70(12) . . ? N1 C2 C11 177.84(16) . . ? C51 P1 C31 105.66(7) . . ? C51 P1 C41 103.29(6) . . ? C31 P1 C41 97.69(6) . . ? C51 P1 Ru1 109.06(4) . . ? C31 P1 Ru1 124.86(5) . . ? C41 P1 Ru1 113.91(5) . . ? C61 P2 C81 104.97(6) . . ? C61 P2 C71 100.48(6) . . ? C81 P2 C71 100.96(6) . . ? C61 P2 Ru1 118.62(4) . . ? C81 P2 Ru1 117.47(4) . . ? C71 P2 Ru1 111.68(5) . . ? F4 P3 F2 178.67(7) . . ? F4 P3 F3 89.73(6) . . ? F2 P3 F3 91.25(7) . . ? F4 P3 F1 90.64(6) . . ? F2 P3 F1 90.25(7) . . ? F3 P3 F1 90.59(6) . . ? F4 P3 F5 88.69(5) . . ? F2 P3 F5 90.33(7) . . ? F3 P3 F5 178.35(7) . . ? F1 P3 F5 89.89(6) . . ? F4 P3 F6 89.51(5) . . ? F2 P3 F6 89.59(6) . . ? F3 P3 F6 89.88(6) . . ? F1 P3 F6 179.50(7) . . ? F5 P3 F6 89.63(5) . . ? C12 C11 C16 121.01(14) . . ? C12 C11 C2 119.31(14) . . ? C16 C11 C2 119.68(14) . . ? C13 C12 C11 118.87(15) . . ? C14 C13 C12 120.30(16) . . ? C15 C14 C13 120.61(15) . . ? C14 C15 C16 120.27(17) . . ? C15 C16 C11 118.95(16) . . ? C22 C21 C25 106.84(13) . . ? C22 C21 Ru1 71.71(8) . . ? C25 C21 Ru1 71.88(8) . . ? C23 C22 C21 108.60(13) . . ? C23 C22 Ru1 71.61(8) . . ? C21 C22 Ru1 70.65(8) . . ? C22 C23 C24 107.88(13) . . ? C22 C23 Ru1 71.22(8) . . ? C24 C23 Ru1 71.48(8) . . ? C25 C24 C23 107.75(13) . . ? C25 C24 Ru1 71.35(8) . . ? C23 C24 Ru1 71.03(8) . . ? C24 C25 C21 108.89(13) . . ? C24 C25 Ru1 71.77(8) . . ? C21 C25 Ru1 70.41(8) . . ? C36 C31 C32 118.68(14) . . ? C36 C31 P1 124.31(12) . . ? C32 C31 P1 116.70(11) . . ? C33 C32 C31 120.93(15) . . ? C34 C33 C32 119.83(16) . . ? C33 C34 C35 119.91(15) . . ? C34 C35 C36 120.60(16) . . ? C31 C36 C35 120.04(16) . . ? C42 C41 C46 118.85(13) . . ? C42 C41 P1 120.37(10) . . ? C46 C41 P1 120.69(11) . . ? C41 C42 C43 120.57(13) . . ? C44 C43 C42 120.02(15) . . ? C43 C44 C45 120.02(14) . . ? C46 C45 C44 120.05(14) . . ? C45 C46 C41 120.40(14) . . ? C52 C51 C56 118.44(13) . . ? C52 C51 P1 120.48(11) . . ? C56 C51 P1 120.57(11) . . ? C53 C52 C51 120.56(14) . . ? C54 C53 C52 120.30(14) . . ? C55 C54 C53 119.72(14) . . ? C54 C55 C56 120.26(14) . . ? C55 C56 C51 120.72(14) . . ? C62 C61 C66 118.43(12) . . ? C62 C61 P2 118.01(10) . . ? C66 C61 P2 123.35(10) . . ? C63 C62 C61 121.02(13) . . ? C64 C63 C62 119.96(13) . . ? C63 C64 C65 119.69(13) . . ? C64 C65 C66 120.42(13) . . ? C65 C66 C61 120.43(13) . . ? C76 C71 C72 118.51(13) . . ? C76 C71 P2 120.29(11) . . ? C72 C71 P2 121.16(11) . . ? C73 C72 C71 120.59(14) . . ? C74 C73 C72 120.24(14) . . ? C73 C74 C75 119.86(14) . . ? C74 C75 C76 120.01(15) . . ? C75 C76 C71 120.79(14) . . ? C82 C81 C86 118.35(13) . . ? C82 C81 P2 120.25(12) . . ? C86 C81 P2 121.27(11) . . ? C83 C82 C81 120.44(16) . . ? C84 C83 C82 120.25(16) . . ? C83 C84 C85 120.05(15) . . ? C84 C85 C86 120.10(16) . . ? C85 C86 C81 120.77(15) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C21 Ru1 N1 C2 36.4(9) . . . . ? C22 Ru1 N1 C2 -6.2(8) . . . . ? C23 Ru1 N1 C2 14.5(8) . . . . ? C25 Ru1 N1 C2 74.0(8) . . . . ? C24 Ru1 N1 C2 52.2(8) . . . . ? P1 Ru1 N1 C2 166.4(8) . . . . ? P2 Ru1 N1 C2 -96.3(8) . . . . ? Ru1 N1 C2 C11 56(5) . . . . ? N1 Ru1 P1 C51 166.91(6) . . . . ? C21 Ru1 P1 C51 -31.02(6) . . . . ? C22 Ru1 P1 C51 -21.50(8) . . . . ? C23 Ru1 P1 C51 -81.38(10) . . . . ? C25 Ru1 P1 C51 -67.33(6) . . . . ? C24 Ru1 P1 C51 -95.29(6) . . . . ? P2 Ru1 P1 C51 78.34(5) . . . . ? N1 Ru1 P1 C31 40.85(7) . . . . ? C21 Ru1 P1 C31 -157.09(7) . . . . ? C22 Ru1 P1 C31 -147.56(8) . . . . ? C23 Ru1 P1 C31 152.56(10) . . . . ? C25 Ru1 P1 C31 166.61(7) . . . . ? C24 Ru1 P1 C31 138.64(7) . . . . ? P2 Ru1 P1 C31 -47.72(6) . . . . ? N1 Ru1 P1 C41 -78.30(6) . . . . ? C21 Ru1 P1 C41 83.76(6) . . . . ? C22 Ru1 P1 C41 93.29(7) . . . . ? C23 Ru1 P1 C41 33.41(10) . . . . ? C25 Ru1 P1 C41 47.45(6) . . . . ? C24 Ru1 P1 C41 19.49(6) . . . . ? P2 Ru1 P1 C41 -166.87(5) . . . . ? N1 Ru1 P2 C61 -163.52(6) . . . . ? C21 Ru1 P2 C61 34.33(6) . . . . ? C22 Ru1 P2 C61 68.89(6) . . . . ? C23 Ru1 P2 C61 101.31(7) . . . . ? C25 Ru1 P2 C61 30.44(9) . . . . ? C24 Ru1 P2 C61 100.90(9) . . . . ? P1 Ru1 P2 C61 -67.90(5) . . . . ? N1 Ru1 P2 C81 -35.54(6) . . . . ? C21 Ru1 P2 C81 162.31(7) . . . . ? C22 Ru1 P2 C81 -163.13(7) . . . . ? C23 Ru1 P2 C81 -130.71(7) . . . . ? C25 Ru1 P2 C81 158.42(8) . . . . ? C24 Ru1 P2 C81 -131.12(9) . . . . ? P1 Ru1 P2 C81 60.08(5) . . . . ? N1 Ru1 P2 C71 80.39(6) . . . . ? C21 Ru1 P2 C71 -81.76(6) . . . . ? C22 Ru1 P2 C71 -47.20(6) . . . . ? C23 Ru1 P2 C71 -14.78(6) . . . . ? C25 Ru1 P2 C71 -85.66(8) . . . . ? C24 Ru1 P2 C71 -15.19(9) . . . . ? P1 Ru1 P2 C71 176.01(5) . . . . ? N1 C2 C11 C12 -86(4) . . . . ? N1 C2 C11 C16 93(4) . . . . ? C16 C11 C12 C13 -0.2(2) . . . . ? C2 C11 C12 C13 178.76(15) . . . . ? C11 C12 C13 C14 -0.2(3) . . . . ? C12 C13 C14 C15 0.1(3) . . . . ? C13 C14 C15 C16 0.4(3) . . . . ? C14 C15 C16 C11 -0.8(3) . . . . ? C12 C11 C16 C15 0.7(3) . . . . ? C2 C11 C16 C15 -178.28(16) . . . . ? N1 Ru1 C21 C22 -61.33(16) . . . . ? C23 Ru1 C21 C22 -36.74(8) . . . . ? C25 Ru1 C21 C22 -115.42(12) . . . . ? C24 Ru1 C21 C22 -79.10(9) . . . . ? P1 Ru1 C21 C22 169.15(8) . . . . ? P2 Ru1 C21 C22 68.20(8) . . . . ? N1 Ru1 C21 C25 54.09(16) . . . . ? C22 Ru1 C21 C25 115.42(12) . . . . ? C23 Ru1 C21 C25 78.68(9) . . . . ? C24 Ru1 C21 C25 36.32(8) . . . . ? P1 Ru1 C21 C25 -75.43(8) . . . . ? P2 Ru1 C21 C25 -176.38(7) . . . . ? C25 C21 C22 C23 -1.85(16) . . . . ? Ru1 C21 C22 C23 61.90(10) . . . . ? C25 C21 C22 Ru1 -63.75(9) . . . . ? N1 Ru1 C22 C23 35.67(11) . . . . ? C21 Ru1 C22 C23 -118.23(12) . . . . ? C25 Ru1 C22 C23 -79.60(9) . . . . ? C24 Ru1 C22 C23 -37.72(9) . . . . ? P1 Ru1 C22 C23 -133.74(8) . . . . ? P2 Ru1 C22 C23 124.01(8) . . . . ? N1 Ru1 C22 C21 153.90(8) . . . . ? C23 Ru1 C22 C21 118.23(12) . . . . ? C25 Ru1 C22 C21 38.64(8) . . . . ? C24 Ru1 C22 C21 80.51(9) . . . . ? P1 Ru1 C22 C21 -15.51(11) . . . . ? P2 Ru1 C22 C21 -117.76(8) . . . . ? C21 C22 C23 C24 1.17(16) . . . . ? Ru1 C22 C23 C24 62.47(10) . . . . ? C21 C22 C23 Ru1 -61.29(10) . . . . ? N1 Ru1 C23 C22 -152.34(9) . . . . ? C21 Ru1 C23 C22 37.21(8) . . . . ? C25 Ru1 C23 C22 79.95(9) . . . . ? C24 Ru1 C23 C22 117.13(13) . . . . ? P1 Ru1 C23 C22 95.88(10) . . . . ? P2 Ru1 C23 C22 -62.52(9) . . . . ? N1 Ru1 C23 C24 90.53(9) . . . . ? C21 Ru1 C23 C24 -79.91(9) . . . . ? C22 Ru1 C23 C24 -117.13(13) . . . . ? C25 Ru1 C23 C24 -37.18(8) . . . . ? P1 Ru1 C23 C24 -21.24(14) . . . . ? P2 Ru1 C23 C24 -179.65(7) . . . . ? C22 C23 C24 C25 -0.02(16) . . . . ? Ru1 C23 C24 C25 62.28(10) . . . . ? C22 C23 C24 Ru1 -62.30(10) . . . . ? N1 Ru1 C24 C25 149.86(9) . . . . ? C21 Ru1 C24 C25 -37.13(8) . . . . ? C22 Ru1 C24 C25 -79.76(9) . . . . ? C23 Ru1 C24 C25 -117.15(13) . . . . ? P1 Ru1 C24 C25 51.35(9) . . . . ? P2 Ru1 C24 C25 -116.52(9) . . . . ? N1 Ru1 C24 C23 -92.99(9) . . . . ? C21 Ru1 C24 C23 80.02(9) . . . . ? C22 Ru1 C24 C23 37.39(9) . . . . ? C25 Ru1 C24 C23 117.15(13) . . . . ? P1 Ru1 C24 C23 168.50(7) . . . . ? P2 Ru1 C24 C23 0.62(13) . . . . ? C23 C24 C25 C21 -1.14(16) . . . . ? Ru1 C24 C25 C21 60.94(9) . . . . ? C23 C24 C25 Ru1 -62.07(10) . . . . ? C22 C21 C25 C24 1.84(15) . . . . ? Ru1 C21 C25 C24 -61.79(10) . . . . ? C22 C21 C25 Ru1 63.63(9) . . . . ? N1 Ru1 C25 C24 -38.05(11) . . . . ? C21 Ru1 C25 C24 118.62(12) . . . . ? C22 Ru1 C25 C24 80.05(9) . . . . ? C23 Ru1 C25 C24 37.80(9) . . . . ? P1 Ru1 C25 C24 -134.24(8) . . . . ? P2 Ru1 C25 C24 124.69(8) . . . . ? N1 Ru1 C25 C21 -156.66(8) . . . . ? C22 Ru1 C25 C21 -38.57(8) . . . . ? C23 Ru1 C25 C21 -80.82(9) . . . . ? C24 Ru1 C25 C21 -118.62(12) . . . . ? P1 Ru1 C25 C21 107.14(8) . . . . ? P2 Ru1 C25 C21 6.07(12) . . . . ? C51 P1 C31 C36 14.48(15) . . . . ? C41 P1 C31 C36 -91.70(14) . . . . ? Ru1 P1 C31 C36 141.97(12) . . . . ? C51 P1 C31 C32 -171.92(11) . . . . ? C41 P1 C31 C32 81.89(12) . . . . ? Ru1 P1 C31 C32 -44.44(13) . . . . ? C36 C31 C32 C33 -0.6(2) . . . . ? P1 C31 C32 C33 -174.58(12) . . . . ? C31 C32 C33 C34 -0.3(2) . . . . ? C32 C33 C34 C35 1.0(3) . . . . ? C33 C34 C35 C36 -0.9(3) . . . . ? C32 C31 C36 C35 0.7(2) . . . . ? P1 C31 C36 C35 174.22(14) . . . . ? C34 C35 C36 C31 0.0(3) . . . . ? C51 P1 C41 C42 137.52(11) . . . . ? C31 P1 C41 C42 -114.31(12) . . . . ? Ru1 P1 C41 C42 19.38(12) . . . . ? C51 P1 C41 C46 -45.88(13) . . . . ? C31 P1 C41 C46 62.28(12) . . . . ? Ru1 P1 C41 C46 -164.03(10) . . . . ? C46 C41 C42 C43 2.7(2) . . . . ? P1 C41 C42 C43 179.39(11) . . . . ? C41 C42 C43 C44 -0.2(2) . . . . ? C42 C43 C44 C45 -2.0(2) . . . . ? C43 C44 C45 C46 1.6(2) . . . . ? C44 C45 C46 C41 1.0(2) . . . . ? C42 C41 C46 C45 -3.1(2) . . . . ? P1 C41 C46 C45 -179.78(12) . . . . ? C31 P1 C51 C52 -137.57(12) . . . . ? C41 P1 C51 C52 -35.51(13) . . . . ? Ru1 P1 C51 C52 85.97(11) . . . . ? C31 P1 C51 C56 50.82(13) . . . . ? C41 P1 C51 C56 152.88(11) . . . . ? Ru1 P1 C51 C56 -85.64(12) . . . . ? C56 C51 C52 C53 0.1(2) . . . . ? P1 C51 C52 C53 -171.69(11) . . . . ? C51 C52 C53 C54 -0.2(2) . . . . ? C52 C53 C54 C55 -0.2(2) . . . . ? C53 C54 C55 C56 0.7(2) . . . . ? C54 C55 C56 C51 -0.8(2) . . . . ? C52 C51 C56 C55 0.4(2) . . . . ? P1 C51 C56 C55 172.19(11) . . . . ? C81 P2 C61 C62 -174.06(11) . . . . ? C71 P2 C61 C62 81.49(11) . . . . ? Ru1 P2 C61 C62 -40.44(12) . . . . ? C81 P2 C61 C66 11.33(13) . . . . ? C71 P2 C61 C66 -93.12(12) . . . . ? Ru1 P2 C61 C66 144.95(10) . . . . ? C66 C61 C62 C63 0.0(2) . . . . ? P2 C61 C62 C63 -174.89(11) . . . . ? C61 C62 C63 C64 -1.8(2) . . . . ? C62 C63 C64 C65 1.6(2) . . . . ? C63 C64 C65 C66 0.4(2) . . . . ? C64 C65 C66 C61 -2.3(2) . . . . ? C62 C61 C66 C65 2.1(2) . . . . ? P2 C61 C66 C65 176.66(11) . . . . ? C61 P2 C71 C76 -159.67(12) . . . . ? C81 P2 C71 C76 92.68(12) . . . . ? Ru1 P2 C71 C76 -32.96(13) . . . . ? C61 P2 C71 C72 22.56(13) . . . . ? C81 P2 C71 C72 -85.10(12) . . . . ? Ru1 P2 C71 C72 149.27(10) . . . . ? C76 C71 C72 C73 0.4(2) . . . . ? P2 C71 C72 C73 178.22(11) . . . . ? C71 C72 C73 C74 0.2(2) . . . . ? C72 C73 C74 C75 -0.6(2) . . . . ? C73 C74 C75 C76 0.5(2) . . . . ? C74 C75 C76 C71 0.1(2) . . . . ? C72 C71 C76 C75 -0.5(2) . . . . ? P2 C71 C76 C75 -178.37(12) . . . . ? C61 P2 C81 C82 -137.94(12) . . . . ? C71 P2 C81 C82 -33.84(13) . . . . ? Ru1 P2 C81 C82 87.80(12) . . . . ? C61 P2 C81 C86 46.26(13) . . . . ? C71 P2 C81 C86 150.35(12) . . . . ? Ru1 P2 C81 C86 -88.00(12) . . . . ? C86 C81 C82 C83 0.9(2) . . . . ? P2 C81 C82 C83 -175.00(12) . . . . ? C81 C82 C83 C84 -1.7(2) . . . . ? C82 C83 C84 C85 0.6(3) . . . . ? C83 C84 C85 C86 1.2(2) . . . . ? C84 C85 C86 C81 -2.0(2) . . . . ? C82 C81 C86 C85 0.9(2) . . . . ? P2 C81 C86 C85 176.80(11) . . . . ? #===END data_4 _database_code_CSD 188695 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H27 Co2 N O4 P2' _chemical_formula_weight 741.41 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.5859(8) _cell_length_b 10.8413(5) _cell_length_c 18.4223(9) _cell_angle_alpha 90.00 _cell_angle_beta 95.558(1) _cell_angle_gamma 90.00 _cell_volume 3297.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 3678 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 30.5 _exptl_crystal_description prism _exptl_crystal_colour dark_red _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.494 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1512 _exptl_absorpt_coefficient_mu 1.146 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.695 _exptl_absorpt_correction_T_max 0.909 _exptl_absorpt_process_details 'XPREP in SHELXTL-NT (Bruker, 1998c)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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 SMART-6K CCD Diffractometer' _diffrn_measurement_method \w-scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 25776 _diffrn_reflns_av_R_equivalents 0.0373 _diffrn_reflns_av_sigmaI/netI 0.0383 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 30.00 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.993 _reflns_number_total 9562 _reflns_number_gt 7607 _reflns_threshold_expression >2sigma(I) _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^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9562 _refine_ls_number_parameters 532 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0449 _refine_ls_R_factor_gt 0.0327 _refine_ls_wR_factor_ref 0.0814 _refine_ls_wR_factor_gt 0.0759 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.699 _refine_diff_density_min -0.420 _refine_diff_density_rms 0.075 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 Co1 Co 0.713991(12) 0.238570(18) -0.000934(10) 0.01588(5) Uani 1 1 d . . . Co2 Co 0.862183(12) 0.218797(18) 0.023665(10) 0.01564(5) Uani 1 1 d . . . P3 P 0.68657(2) 0.35521(3) 0.09396(2) 0.01596(8) Uani 1 1 d . . . P4 P 0.86829(2) 0.36322(3) 0.11021(2) 0.01504(8) Uani 1 1 d . . . O6 O 0.72523(8) 0.42085(12) -0.11696(7) 0.0357(3) Uani 1 1 d . . . O7 O 0.56540(7) 0.10075(12) -0.04379(7) 0.0318(3) Uani 1 1 d . . . O8 O 0.91988(8) 0.31474(12) -0.11113(6) 0.0317(3) Uani 1 1 d . . . O9 O 1.00239(8) 0.07276(12) 0.08209(8) 0.0371(3) Uani 1 1 d . . . N1 N 0.76627(9) -0.00155(13) 0.17405(8) 0.0279(3) Uani 1 1 d . . . C2 C 0.77086(9) 0.04432(13) 0.11814(8) 0.0193(3) Uani 1 1 d . . . C3 C 0.77681(9) 0.11154(13) 0.05325(8) 0.0172(3) Uani 1 1 d . . . C4 C 0.78524(9) 0.09861(13) -0.01962(8) 0.0180(3) Uani 1 1 d . . . C5 C 0.77707(9) 0.35573(14) 0.16031(8) 0.0169(3) Uani 1 1 d . . . C6 C 0.71934(10) 0.35013(15) -0.07204(8) 0.0227(3) Uani 1 1 d . . . C7 C 0.62076(9) 0.15987(15) -0.02712(8) 0.0213(3) Uani 1 1 d . . . C8 C 0.89928(10) 0.28191(14) -0.05684(9) 0.0219(3) Uani 1 1 d . . . C9 C 0.94896(10) 0.13083(14) 0.05879(9) 0.0233(3) Uani 1 1 d . . . C11 C 0.77703(9) 0.00675(14) -0.07823(8) 0.0188(3) Uani 1 1 d . . . C12 C 0.80758(11) 0.02915(17) -0.14514(9) 0.0283(4) Uani 1 1 d . . . C13 C 0.79666(11) -0.0565(2) -0.20127(10) 0.0353(4) Uani 1 1 d . . . C14 C 0.75409(11) -0.16442(18) -0.19190(10) 0.0336(4) Uani 1 1 d . . . C15 C 0.72374(11) -0.18815(17) -0.12592(11) 0.0317(4) Uani 1 1 d . . . C16 C 0.73550(10) -0.10280(15) -0.06933(10) 0.0256(3) Uani 1 1 d . . . C91 C 0.60373(9) 0.30379(14) 0.14618(8) 0.0195(3) Uani 1 1 d . . . C92 C 0.55968(10) 0.38640(17) 0.18520(9) 0.0267(3) Uani 1 1 d . . . C93 C 0.49355(11) 0.34492(19) 0.21982(10) 0.0328(4) Uani 1 1 d . . . C94 C 0.47157(11) 0.22139(19) 0.21615(10) 0.0317(4) Uani 1 1 d . . . C95 C 0.51477(10) 0.13897(18) 0.17840(9) 0.0295(4) Uani 1 1 d . . . C96 C 0.58090(10) 0.17944(15) 0.14342(9) 0.0233(3) Uani 1 1 d . . . C101 C 0.65926(9) 0.51647(14) 0.07629(8) 0.0189(3) Uani 1 1 d . . . C102 C 0.68238(10) 0.61268(15) 0.12422(9) 0.0228(3) Uani 1 1 d . . . C103 C 0.65648(11) 0.73279(15) 0.10888(11) 0.0283(4) Uani 1 1 d . . . C104 C 0.60564(11) 0.75755(16) 0.04647(11) 0.0322(4) Uani 1 1 d . . . C105 C 0.58081(11) 0.66323(17) -0.00101(11) 0.0316(4) Uani 1 1 d . . . C106 C 0.60791(10) 0.54277(16) 0.01351(9) 0.0251(3) Uani 1 1 d . . . C111 C 0.87444(8) 0.52664(13) 0.08614(8) 0.0171(3) Uani 1 1 d . . . C112 C 0.87518(10) 0.56429(14) 0.01417(9) 0.0215(3) Uani 1 1 d . . . C113 C 0.87981(11) 0.68893(15) -0.00327(10) 0.0266(3) Uani 1 1 d . . . C114 C 0.88271(10) 0.77681(15) 0.05163(10) 0.0266(3) Uani 1 1 d . . . C115 C 0.88182(10) 0.74051(15) 0.12404(10) 0.0244(3) Uani 1 1 d . . . C116 C 0.87862(9) 0.61617(14) 0.14123(9) 0.0203(3) Uani 1 1 d . . . C121 C 0.95319(9) 0.34710(13) 0.18070(8) 0.0173(3) Uani 1 1 d . . . C122 C 0.95179(11) 0.26296(17) 0.23774(9) 0.0280(4) Uani 1 1 d . . . C123 C 1.01954(11) 0.24814(19) 0.28784(10) 0.0334(4) Uani 1 1 d . . . C124 C 1.08924(10) 0.31455(18) 0.28056(9) 0.0284(4) Uani 1 1 d . . . C125 C 1.09214(10) 0.39642(16) 0.22306(10) 0.0266(3) Uani 1 1 d . . . C126 C 1.02450(9) 0.41272(15) 0.17367(9) 0.0221(3) Uani 1 1 d . . . H12 H 0.8344(12) 0.1036(19) -0.1503(11) 0.037(6) Uiso 1 1 d . . . H13 H 0.8196(13) -0.039(2) -0.2480(13) 0.052(7) Uiso 1 1 d . . . H14 H 0.7471(14) -0.223(2) -0.2309(12) 0.046(6) Uiso 1 1 d . . . H15 H 0.6956(13) -0.2621(19) -0.1168(11) 0.039(6) Uiso 1 1 d . . . H16 H 0.7153(12) -0.119(2) -0.0255(12) 0.041(6) Uiso 1 1 d . . . H51 H 0.7785(10) 0.4184(16) 0.1972(9) 0.019(4) Uiso 1 1 d . . . H52 H 0.7772(10) 0.2781(16) 0.1837(9) 0.017(4) Uiso 1 1 d . . . H92 H 0.5723(11) 0.4689(19) 0.1878(10) 0.032(5) Uiso 1 1 d . . . H93 H 0.4663(12) 0.4037(19) 0.2463(11) 0.035(5) Uiso 1 1 d . . . H94 H 0.4239(12) 0.1942(18) 0.2402(11) 0.034(5) Uiso 1 1 d . . . H95 H 0.4999(12) 0.0547(19) 0.1768(10) 0.034(5) Uiso 1 1 d . . . H96 H 0.6100(11) 0.1203(16) 0.1151(10) 0.024(5) Uiso 1 1 d . . . H102 H 0.7168(11) 0.5933(16) 0.1673(10) 0.023(5) Uiso 1 1 d . . . H103 H 0.6708(12) 0.7980(18) 0.1398(11) 0.033(5) Uiso 1 1 d . . . H104 H 0.5870(13) 0.839(2) 0.0364(12) 0.048(6) Uiso 1 1 d . . . H105 H 0.5493(14) 0.673(2) -0.0433(13) 0.049(7) Uiso 1 1 d . . . H106 H 0.5944(11) 0.4787(17) -0.0195(10) 0.026(5) Uiso 1 1 d . . . H112 H 0.8702(10) 0.5053(17) -0.0239(10) 0.025(5) Uiso 1 1 d . . . H113 H 0.8784(12) 0.7156(18) -0.0509(11) 0.034(5) Uiso 1 1 d . . . H114 H 0.8857(12) 0.8638(18) 0.0403(10) 0.032(5) Uiso 1 1 d . . . H115 H 0.8839(11) 0.7986(17) 0.1608(10) 0.029(5) Uiso 1 1 d . . . H116 H 0.8816(11) 0.5925(16) 0.1909(10) 0.025(5) Uiso 1 1 d . . . H122 H 0.9064(14) 0.2172(19) 0.2433(12) 0.045(6) Uiso 1 1 d . . . H123 H 1.0193(13) 0.192(2) 0.3268(12) 0.046(6) Uiso 1 1 d . . . H124 H 1.1339(13) 0.308(2) 0.3136(11) 0.042(6) Uiso 1 1 d . . . H125 H 1.1381(12) 0.4432(19) 0.2182(11) 0.038(6) Uiso 1 1 d . . . H126 H 1.0265(12) 0.4646(19) 0.1343(11) 0.038(6) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.01653(10) 0.01827(10) 0.01285(10) 0.00003(7) 0.00152(7) -0.00009(7) Co2 0.01597(10) 0.01683(10) 0.01435(10) -0.00088(7) 0.00266(7) -0.00089(7) P3 0.01591(18) 0.01798(17) 0.01406(17) -0.00026(13) 0.00191(13) 0.00046(13) P4 0.01581(17) 0.01591(17) 0.01330(17) 0.00024(13) 0.00095(13) -0.00066(13) O6 0.0435(8) 0.0411(7) 0.0219(6) 0.0101(5) 0.0011(5) -0.0029(6) O7 0.0240(6) 0.0351(7) 0.0352(7) -0.0051(5) -0.0019(5) -0.0050(5) O8 0.0394(7) 0.0335(7) 0.0241(6) 0.0005(5) 0.0131(5) -0.0060(6) O9 0.0293(7) 0.0326(7) 0.0483(8) 0.0001(6) -0.0020(6) 0.0092(5) N1 0.0367(8) 0.0252(7) 0.0224(7) 0.0041(5) 0.0060(6) 0.0000(6) C2 0.0218(7) 0.0156(7) 0.0207(7) -0.0025(5) 0.0027(6) -0.0009(5) C3 0.0164(7) 0.0175(7) 0.0177(7) -0.0001(5) 0.0015(5) -0.0008(5) C4 0.0165(7) 0.0187(7) 0.0188(7) -0.0011(5) 0.0023(5) -0.0014(5) C5 0.0177(7) 0.0188(7) 0.0143(7) -0.0001(5) 0.0018(5) 0.0000(5) C6 0.0245(8) 0.0252(8) 0.0181(7) -0.0019(6) 0.0014(6) -0.0001(6) C7 0.0208(7) 0.0257(8) 0.0172(7) 0.0001(6) 0.0008(6) 0.0027(6) C8 0.0220(8) 0.0211(7) 0.0232(8) -0.0042(6) 0.0057(6) -0.0033(6) C9 0.0221(8) 0.0228(7) 0.0251(8) -0.0040(6) 0.0033(6) -0.0017(6) C11 0.0173(7) 0.0212(7) 0.0176(7) -0.0041(5) -0.0001(5) 0.0025(5) C12 0.0290(9) 0.0356(9) 0.0209(8) -0.0069(7) 0.0062(7) -0.0069(7) C13 0.0303(9) 0.0535(12) 0.0231(9) -0.0156(8) 0.0070(7) -0.0043(8) C14 0.0239(9) 0.0428(11) 0.0330(10) -0.0227(8) -0.0026(7) 0.0046(7) C15 0.0315(9) 0.0241(8) 0.0383(10) -0.0099(7) -0.0021(8) -0.0019(7) C16 0.0272(8) 0.0245(8) 0.0248(8) -0.0033(6) 0.0003(7) -0.0011(6) C91 0.0161(7) 0.0273(8) 0.0148(7) 0.0025(6) 0.0005(5) -0.0016(6) C92 0.0249(8) 0.0324(9) 0.0236(8) -0.0010(7) 0.0060(6) 0.0008(7) C93 0.0236(9) 0.0504(11) 0.0255(9) 0.0013(8) 0.0083(7) 0.0040(8) C94 0.0201(8) 0.0536(11) 0.0218(8) 0.0090(8) 0.0038(6) -0.0065(8) C95 0.0258(9) 0.0397(10) 0.0228(8) 0.0077(7) 0.0005(7) -0.0099(7) C96 0.0228(8) 0.0276(8) 0.0193(7) 0.0038(6) 0.0014(6) -0.0030(6) C101 0.0156(7) 0.0209(7) 0.0208(7) 0.0020(6) 0.0048(6) 0.0014(5) C102 0.0199(7) 0.0234(8) 0.0256(8) -0.0015(6) 0.0050(6) 0.0013(6) C103 0.0230(8) 0.0211(8) 0.0421(10) -0.0037(7) 0.0097(7) -0.0006(6) C104 0.0261(9) 0.0234(8) 0.0487(11) 0.0108(8) 0.0120(8) 0.0050(7) C105 0.0265(9) 0.0346(9) 0.0336(10) 0.0113(8) 0.0026(7) 0.0066(7) C106 0.0234(8) 0.0275(8) 0.0243(8) 0.0030(7) 0.0013(6) 0.0009(6) C111 0.0152(7) 0.0171(7) 0.0187(7) 0.0003(5) -0.0003(5) 0.0000(5) C112 0.0259(8) 0.0195(7) 0.0188(7) -0.0003(6) 0.0005(6) 0.0005(6) C113 0.0329(9) 0.0230(8) 0.0238(8) 0.0058(6) 0.0025(7) 0.0008(7) C114 0.0258(8) 0.0174(7) 0.0360(9) 0.0024(7) -0.0004(7) 0.0007(6) C115 0.0228(8) 0.0192(7) 0.0300(9) -0.0058(6) -0.0027(7) 0.0010(6) C116 0.0191(7) 0.0219(7) 0.0197(7) -0.0017(6) -0.0004(6) 0.0006(6) C121 0.0170(7) 0.0199(7) 0.0149(7) -0.0013(5) 0.0002(5) 0.0029(5) C122 0.0220(8) 0.0372(10) 0.0247(9) 0.0092(7) 0.0009(7) -0.0009(7) C123 0.0275(9) 0.0508(11) 0.0211(8) 0.0145(8) -0.0007(7) 0.0059(8) C124 0.0206(8) 0.0438(10) 0.0198(8) -0.0026(7) -0.0032(6) 0.0089(7) C125 0.0179(8) 0.0291(8) 0.0321(9) -0.0053(7) -0.0005(7) 0.0012(6) C126 0.0205(7) 0.0219(7) 0.0237(8) 0.0023(6) 0.0015(6) 0.0014(6) 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 Co1 C7 1.7909(16) . ? Co1 C6 1.7915(16) . ? Co1 C3 1.9435(15) . ? Co1 C4 1.9739(15) . ? Co1 P3 2.2397(4) . ? Co1 Co2 2.4651(3) . ? Co2 C9 1.7942(17) . ? Co2 C8 1.7953(16) . ? Co2 C4 1.9404(15) . ? Co2 C3 1.9504(14) . ? Co2 P4 2.2300(4) . ? P3 C101 1.8272(15) . ? P3 C91 1.8385(15) . ? P3 C5 1.8416(15) . ? P4 C121 1.8290(15) . ? P4 C111 1.8315(15) . ? P4 C5 1.8488(15) . ? O6 C6 1.1392(19) . ? O7 C7 1.1374(19) . ? O8 C8 1.1445(18) . ? O9 C9 1.1368(19) . ? N1 C2 1.1528(19) . ? C2 C3 1.412(2) . ? C3 C4 1.370(2) . ? C4 C11 1.465(2) . ? C11 C16 1.391(2) . ? C11 C12 1.399(2) . ? C12 C13 1.389(2) . ? C13 C14 1.386(3) . ? C14 C15 1.384(3) . ? C15 C16 1.393(2) . ? C91 C92 1.398(2) . ? C91 C96 1.400(2) . ? C92 C93 1.396(2) . ? C93 C94 1.388(3) . ? C94 C95 1.376(3) . ? C95 C96 1.395(2) . ? C101 C102 1.396(2) . ? C101 C106 1.398(2) . ? C102 C103 1.392(2) . ? C103 C104 1.385(3) . ? C104 C105 1.382(3) . ? C105 C106 1.398(2) . ? C111 C112 1.389(2) . ? C111 C116 1.401(2) . ? C112 C113 1.393(2) . ? C113 C114 1.387(2) . ? C114 C115 1.392(2) . ? C115 C116 1.387(2) . ? C121 C122 1.393(2) . ? C121 C126 1.397(2) . ? C122 C123 1.393(2) . ? C123 C124 1.379(3) . ? C124 C125 1.386(2) . ? C125 C126 1.386(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 Co1 C6 103.14(7) . . ? C7 Co1 C3 101.93(7) . . ? C6 Co1 C3 142.37(7) . . ? C7 Co1 C4 95.89(6) . . ? C6 Co1 C4 108.58(7) . . ? C3 Co1 C4 40.94(6) . . ? C7 Co1 P3 104.12(5) . . ? C6 Co1 P3 102.58(5) . . ? C3 Co1 P3 97.96(4) . . ? C4 Co1 P3 137.77(5) . . ? C7 Co1 Co2 145.85(5) . . ? C6 Co1 Co2 94.25(5) . . ? C3 Co1 Co2 50.85(4) . . ? C4 Co1 Co2 50.36(4) . . ? P3 Co1 Co2 100.361(13) . . ? C9 Co2 C8 99.98(7) . . ? C9 Co2 C4 105.31(7) . . ? C8 Co2 C4 100.42(7) . . ? C9 Co2 C3 99.27(7) . . ? C8 Co2 C3 140.74(7) . . ? C4 Co2 C3 41.24(6) . . ? C9 Co2 P4 97.82(5) . . ? C8 Co2 P4 109.12(5) . . ? C4 Co2 P4 138.41(4) . . ? C3 Co2 P4 101.70(4) . . ? C9 Co2 Co1 149.68(5) . . ? C8 Co2 Co1 103.32(5) . . ? C4 Co2 Co1 51.57(4) . . ? C3 Co2 Co1 50.60(4) . . ? P4 Co2 Co1 92.627(12) . . ? C101 P3 C91 101.44(7) . . ? C101 P3 C5 106.70(7) . . ? C91 P3 C5 104.84(7) . . ? C101 P3 Co1 117.82(5) . . ? C91 P3 Co1 117.12(5) . . ? C5 P3 Co1 107.80(5) . . ? C121 P4 C111 101.96(7) . . ? C121 P4 C5 104.62(7) . . ? C111 P4 C5 103.34(7) . . ? C121 P4 Co2 114.77(5) . . ? C111 P4 Co2 120.39(5) . . ? C5 P4 Co2 110.08(5) . . ? N1 C2 C3 174.46(16) . . ? C4 C3 C2 143.03(14) . . ? C4 C3 Co1 70.72(9) . . ? C2 C3 Co1 136.29(11) . . ? C4 C3 Co2 68.99(8) . . ? C2 C3 Co2 131.05(11) . . ? Co1 C3 Co2 78.56(5) . . ? C3 C4 C11 141.28(14) . . ? C3 C4 Co2 69.77(9) . . ? C11 C4 Co2 140.32(11) . . ? C3 C4 Co1 68.34(8) . . ? C11 C4 Co1 129.53(11) . . ? Co2 C4 Co1 78.06(5) . . ? P3 C5 P4 108.83(7) . . ? O6 C6 Co1 177.93(15) . . ? O7 C7 Co1 174.06(14) . . ? O8 C8 Co2 174.64(14) . . ? O9 C9 Co2 177.87(15) . . ? C16 C11 C12 118.56(14) . . ? C16 C11 C4 120.35(14) . . ? C12 C11 C4 121.03(14) . . ? C13 C12 C11 120.52(17) . . ? C14 C13 C12 120.22(17) . . ? C15 C14 C13 119.95(16) . . ? C14 C15 C16 119.81(17) . . ? C11 C16 C15 120.93(17) . . ? C92 C91 C96 118.86(14) . . ? C92 C91 P3 121.94(12) . . ? C96 C91 P3 119.09(12) . . ? C93 C92 C91 120.10(17) . . ? C94 C93 C92 120.20(17) . . ? C95 C94 C93 120.28(16) . . ? C94 C95 C96 120.03(17) . . ? C95 C96 C91 120.52(16) . . ? C102 C101 C106 118.62(15) . . ? C102 C101 P3 123.64(12) . . ? C106 C101 P3 117.60(12) . . ? C103 C102 C101 120.68(16) . . ? C104 C103 C102 120.08(17) . . ? C105 C104 C103 120.14(16) . . ? C104 C105 C106 119.95(17) . . ? C101 C106 C105 120.50(16) . . ? C112 C111 C116 118.92(14) . . ? C112 C111 P4 121.43(11) . . ? C116 C111 P4 119.66(11) . . ? C111 C112 C113 120.75(15) . . ? C114 C113 C112 119.81(16) . . ? C113 C114 C115 120.12(15) . . ? C116 C115 C114 119.84(15) . . ? C115 C116 C111 120.55(15) . . ? C122 C121 C126 118.65(14) . . ? C122 C121 P4 122.01(12) . . ? C126 C121 P4 119.08(11) . . ? C123 C122 C121 120.27(16) . . ? C124 C123 C122 120.34(16) . . ? C123 C124 C125 120.00(16) . . ? C126 C125 C124 119.84(16) . . ? C125 C126 C121 120.87(15) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 Co1 Co2 C9 -36.10(14) . . . . ? C6 Co1 Co2 C9 -157.13(11) . . . . ? C3 Co1 Co2 C9 7.38(11) . . . . ? C4 Co1 Co2 C9 -46.44(12) . . . . ? P3 Co1 Co2 C9 99.25(10) . . . . ? C7 Co1 Co2 C8 103.17(10) . . . . ? C6 Co1 Co2 C8 -17.86(7) . . . . ? C3 Co1 Co2 C8 146.64(7) . . . . ? C4 Co1 Co2 C8 92.83(8) . . . . ? P3 Co1 Co2 C8 -121.49(5) . . . . ? C7 Co1 Co2 C4 10.34(10) . . . . ? C6 Co1 Co2 C4 -110.69(8) . . . . ? C3 Co1 Co2 C4 53.82(8) . . . . ? P3 Co1 Co2 C4 145.69(6) . . . . ? C7 Co1 Co2 C3 -43.48(10) . . . . ? C6 Co1 Co2 C3 -164.50(7) . . . . ? C4 Co1 Co2 C3 -53.82(8) . . . . ? P3 Co1 Co2 C3 91.87(6) . . . . ? C7 Co1 Co2 P4 -146.48(9) . . . . ? C6 Co1 Co2 P4 92.49(5) . . . . ? C3 Co1 Co2 P4 -103.00(6) . . . . ? C4 Co1 Co2 P4 -156.82(6) . . . . ? P3 Co1 Co2 P4 -11.130(16) . . . . ? C7 Co1 P3 C101 -96.78(8) . . . . ? C6 Co1 P3 C101 10.45(8) . . . . ? C3 Co1 P3 C101 158.72(7) . . . . ? C4 Co1 P3 C101 147.45(8) . . . . ? Co2 Co1 P3 C101 107.22(6) . . . . ? C7 Co1 P3 C91 24.70(8) . . . . ? C6 Co1 P3 C91 131.93(8) . . . . ? C3 Co1 P3 C91 -79.80(7) . . . . ? C4 Co1 P3 C91 -91.06(8) . . . . ? Co2 Co1 P3 C91 -131.30(6) . . . . ? C7 Co1 P3 C5 142.51(7) . . . . ? C6 Co1 P3 C5 -110.26(7) . . . . ? C3 Co1 P3 C5 38.01(7) . . . . ? C4 Co1 P3 C5 26.75(8) . . . . ? Co2 Co1 P3 C5 -13.49(5) . . . . ? C9 Co2 P4 C121 1.09(7) . . . . ? C8 Co2 P4 C121 -102.37(8) . . . . ? C4 Co2 P4 C121 124.88(9) . . . . ? C3 Co2 P4 C121 102.31(7) . . . . ? Co1 Co2 P4 C121 152.56(5) . . . . ? C9 Co2 P4 C111 123.45(7) . . . . ? C8 Co2 P4 C111 19.99(8) . . . . ? C4 Co2 P4 C111 -112.76(9) . . . . ? C3 Co2 P4 C111 -135.33(7) . . . . ? Co1 Co2 P4 C111 -85.08(6) . . . . ? C9 Co2 P4 C5 -116.60(7) . . . . ? C8 Co2 P4 C5 139.94(8) . . . . ? C4 Co2 P4 C5 7.19(9) . . . . ? C3 Co2 P4 C5 -15.39(7) . . . . ? Co1 Co2 P4 C5 34.87(5) . . . . ? N1 C2 C3 C4 173.5(16) . . . . ? N1 C2 C3 Co1 -60.0(18) . . . . ? N1 C2 C3 Co2 62.0(18) . . . . ? C7 Co1 C3 C4 85.22(10) . . . . ? C6 Co1 C3 C4 -45.66(14) . . . . ? P3 Co1 C3 C4 -168.44(8) . . . . ? Co2 Co1 C3 C4 -71.53(8) . . . . ? C7 Co1 C3 C2 -63.98(16) . . . . ? C6 Co1 C3 C2 165.14(14) . . . . ? C4 Co1 C3 C2 -149.2(2) . . . . ? P3 Co1 C3 C2 42.36(16) . . . . ? Co2 Co1 C3 C2 139.27(18) . . . . ? C7 Co1 C3 Co2 156.75(6) . . . . ? C6 Co1 C3 Co2 25.87(12) . . . . ? C4 Co1 C3 Co2 71.53(8) . . . . ? P3 Co1 C3 Co2 -96.91(4) . . . . ? C9 Co2 C3 C4 -102.68(10) . . . . ? C8 Co2 C3 C4 15.82(14) . . . . ? P4 Co2 C3 C4 157.26(8) . . . . ? Co1 Co2 C3 C4 73.55(8) . . . . ? C9 Co2 C3 C2 40.49(15) . . . . ? C8 Co2 C3 C2 158.99(13) . . . . ? C4 Co2 C3 C2 143.17(19) . . . . ? P4 Co2 C3 C2 -59.57(14) . . . . ? Co1 Co2 C3 C2 -143.28(16) . . . . ? C9 Co2 C3 Co1 -176.23(6) . . . . ? C8 Co2 C3 Co1 -57.73(11) . . . . ? C4 Co2 C3 Co1 -73.55(8) . . . . ? P4 Co2 C3 Co1 83.71(4) . . . . ? C2 C3 C4 C11 17.1(4) . . . . ? Co1 C3 C4 C11 -126.8(2) . . . . ? Co2 C3 C4 C11 148.4(2) . . . . ? C2 C3 C4 Co2 -131.3(2) . . . . ? Co1 C3 C4 Co2 84.79(4) . . . . ? C2 C3 C4 Co1 144.0(2) . . . . ? Co2 C3 C4 Co1 -84.79(4) . . . . ? C9 Co2 C4 C3 86.63(10) . . . . ? C8 Co2 C4 C3 -169.90(9) . . . . ? P4 Co2 C4 C3 -34.76(12) . . . . ? Co1 Co2 C4 C3 -71.08(8) . . . . ? C9 Co2 C4 C11 -62.47(18) . . . . ? C8 Co2 C4 C11 41.01(18) . . . . ? C3 Co2 C4 C11 -149.1(2) . . . . ? P4 Co2 C4 C11 176.14(13) . . . . ? Co1 Co2 C4 C11 139.82(19) . . . . ? C9 Co2 C4 Co1 157.71(6) . . . . ? C8 Co2 C4 Co1 -98.81(6) . . . . ? C3 Co2 C4 Co1 71.08(8) . . . . ? P4 Co2 C4 Co1 36.33(8) . . . . ? C7 Co1 C4 C3 -101.43(9) . . . . ? C6 Co1 C4 C3 152.57(9) . . . . ? P3 Co1 C4 C3 17.17(11) . . . . ? Co2 Co1 C4 C3 72.76(8) . . . . ? C7 Co1 C4 C11 38.09(14) . . . . ? C6 Co1 C4 C11 -67.91(15) . . . . ? C3 Co1 C4 C11 139.52(18) . . . . ? P3 Co1 C4 C11 156.69(10) . . . . ? Co2 Co1 C4 C11 -147.72(16) . . . . ? C7 Co1 C4 Co2 -174.19(6) . . . . ? C6 Co1 C4 Co2 79.81(7) . . . . ? C3 Co1 C4 Co2 -72.76(8) . . . . ? P3 Co1 C4 Co2 -55.59(7) . . . . ? C101 P3 C5 P4 -88.55(8) . . . . ? C91 P3 C5 P4 164.37(8) . . . . ? Co1 P3 C5 P4 38.90(8) . . . . ? C121 P4 C5 P3 -174.34(7) . . . . ? C111 P4 C5 P3 79.28(8) . . . . ? Co2 P4 C5 P3 -50.53(8) . . . . ? C7 Co1 C6 O6 -150(4) . . . . ? C3 Co1 C6 O6 -19(4) . . . . ? C4 Co1 C6 O6 -49(4) . . . . ? P3 Co1 C6 O6 102(4) . . . . ? Co2 Co1 C6 O6 1(4) . . . . ? C6 Co1 C7 O7 121.7(14) . . . . ? C3 Co1 C7 O7 -30.0(14) . . . . ? C4 Co1 C7 O7 11.0(14) . . . . ? P3 Co1 C7 O7 -131.5(14) . . . . ? Co2 Co1 C7 O7 3.0(14) . . . . ? C9 Co2 C8 O8 96.8(16) . . . . ? C4 Co2 C8 O8 -10.9(16) . . . . ? C3 Co2 C8 O8 -21.4(17) . . . . ? P4 Co2 C8 O8 -161.2(16) . . . . ? Co1 Co2 C8 O8 -63.6(16) . . . . ? C8 Co2 C9 O9 -154(4) . . . . ? C4 Co2 C9 O9 -50(4) . . . . ? C3 Co2 C9 O9 -8(4) . . . . ? P4 Co2 C9 O9 95(4) . . . . ? Co1 Co2 C9 O9 -14(4) . . . . ? C3 C4 C11 C16 15.1(3) . . . . ? Co2 C4 C11 C16 144.70(15) . . . . ? Co1 C4 C11 C16 -90.22(18) . . . . ? C3 C4 C11 C12 -167.6(2) . . . . ? Co2 C4 C11 C12 -38.0(2) . . . . ? Co1 C4 C11 C12 87.08(18) . . . . ? C16 C11 C12 C13 -0.1(3) . . . . ? C4 C11 C12 C13 -177.47(16) . . . . ? C11 C12 C13 C14 1.1(3) . . . . ? C12 C13 C14 C15 -1.3(3) . . . . ? C13 C14 C15 C16 0.6(3) . . . . ? C12 C11 C16 C15 -0.6(2) . . . . ? C4 C11 C16 C15 176.75(15) . . . . ? C14 C15 C16 C11 0.4(3) . . . . ? C101 P3 C91 C92 -24.10(15) . . . . ? C5 P3 C91 C92 86.81(14) . . . . ? Co1 P3 C91 C92 -153.79(12) . . . . ? C101 P3 C91 C96 152.10(12) . . . . ? C5 P3 C91 C96 -96.99(13) . . . . ? Co1 P3 C91 C96 22.41(14) . . . . ? C96 C91 C92 C93 -0.8(2) . . . . ? P3 C91 C92 C93 175.41(13) . . . . ? C91 C92 C93 C94 0.5(3) . . . . ? C92 C93 C94 C95 0.0(3) . . . . ? C93 C94 C95 C96 -0.2(3) . . . . ? C94 C95 C96 C91 -0.2(3) . . . . ? C92 C91 C96 C95 0.7(2) . . . . ? P3 C91 C96 C95 -175.66(13) . . . . ? C91 P3 C101 C102 87.13(14) . . . . ? C5 P3 C101 C102 -22.35(14) . . . . ? Co1 P3 C101 C102 -143.62(11) . . . . ? C91 P3 C101 C106 -88.46(13) . . . . ? C5 P3 C101 C106 162.06(12) . . . . ? Co1 P3 C101 C106 40.79(13) . . . . ? C106 C101 C102 C103 -1.6(2) . . . . ? P3 C101 C102 C103 -177.13(12) . . . . ? C101 C102 C103 C104 1.6(2) . . . . ? C102 C103 C104 C105 -0.4(3) . . . . ? C103 C104 C105 C106 -0.8(3) . . . . ? C102 C101 C106 C105 0.4(2) . . . . ? P3 C101 C106 C105 176.20(13) . . . . ? C104 C105 C106 C101 0.8(3) . . . . ? C121 P4 C111 C112 128.58(13) . . . . ? C5 P4 C111 C112 -123.03(13) . . . . ? Co2 P4 C111 C112 0.21(15) . . . . ? C121 P4 C111 C116 -51.33(13) . . . . ? C5 P4 C111 C116 57.06(13) . . . . ? Co2 P4 C111 C116 -179.70(10) . . . . ? C116 C111 C112 C113 -0.1(2) . . . . ? P4 C111 C112 C113 179.95(12) . . . . ? C111 C112 C113 C114 -0.8(3) . . . . ? C112 C113 C114 C115 0.6(3) . . . . ? C113 C114 C115 C116 0.5(3) . . . . ? C114 C115 C116 C111 -1.4(2) . . . . ? C112 C111 C116 C115 1.3(2) . . . . ? P4 C111 C116 C115 -178.82(12) . . . . ? C111 P4 C121 C122 149.04(13) . . . . ? C5 P4 C121 C122 41.64(15) . . . . ? Co2 P4 C121 C122 -79.11(13) . . . . ? C111 P4 C121 C126 -36.94(13) . . . . ? C5 P4 C121 C126 -144.35(12) . . . . ? Co2 P4 C121 C126 94.91(12) . . . . ? C126 C121 C122 C123 2.1(2) . . . . ? P4 C121 C122 C123 176.09(14) . . . . ? C121 C122 C123 C124 -1.4(3) . . . . ? C122 C123 C124 C125 -0.1(3) . . . . ? C123 C124 C125 C126 1.0(3) . . . . ? C124 C125 C126 C121 -0.4(2) . . . . ? C122 C121 C126 C125 -1.2(2) . . . . ? P4 C121 C126 C125 -175.38(12) . . . . ? #===END data_5 _database_code_CSD 188696 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C81 H66 Cl4 Co2 F6 N O4 P5 Ru' _chemical_formula_weight 1746.93 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.7464(7) _cell_length_b 17.3929(10) _cell_length_c 21.8925(13) _cell_angle_alpha 71.121(3) _cell_angle_beta 76.244(2) _cell_angle_gamma 73.405(2) _cell_volume 4003.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 884 _cell_measurement_theta_min 10.21 _cell_measurement_theta_max 21.20 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.449 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1772 _exptl_absorpt_coefficient_mu 0.892 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _diffrn_ambient_temperature 120(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 SMART-1K CCD Diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 46232 _diffrn_reflns_av_R_equivalents 0.0386 _diffrn_reflns_av_sigmaI/netI 0.0544 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.00 _diffrn_reflns_theta_max 28.28 _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.990 _reflns_number_total 19669 _reflns_number_gt 15526 _reflns_threshold_expression >2sigma(I) _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^)+(0.0670P)^2^+8.4945P] 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 19669 _refine_ls_number_parameters 941 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0706 _refine_ls_R_factor_gt 0.0525 _refine_ls_wR_factor_ref 0.1486 _refine_ls_wR_factor_gt 0.1360 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.066 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.209 _refine_diff_density_min -1.511 _refine_diff_density_rms 0.131 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 0.51820(2) 0.671222(16) 0.347651(13) 0.01354(7) Uani 1 1 d . . . Co1 Co 0.80027(4) 0.91761(3) 0.19554(2) 0.01745(11) Uani 1 1 d . . . Co2 Co 0.66406(4) 0.96898(3) 0.11256(2) 0.01771(11) Uani 1 1 d . . . P1 P 0.59104(8) 0.57584(5) 0.28479(4) 0.01695(18) Uani 1 1 d . . . P2 P 0.31491(8) 0.71355(6) 0.33697(4) 0.01662(17) Uani 1 1 d . . . P3 P 0.68427(8) 0.98850(6) 0.26786(4) 0.01730(18) Uani 1 1 d . . . P4 P 0.53788(8) 1.06436(6) 0.15876(5) 0.01776(18) Uani 1 1 d . . . N1 N 0.5676(3) 0.76348(18) 0.26896(14) 0.0169(6) Uani 1 1 d . . . C2 C 0.6163(3) 0.8112(2) 0.22881(17) 0.0162(6) Uani 1 1 d . . . C3 C 0.6824(3) 0.8665(2) 0.18404(17) 0.0166(6) Uani 1 1 d . . . C4 C 0.7793(3) 0.8635(2) 0.13399(17) 0.0183(7) Uani 1 1 d . . . C5 C 0.5300(3) 1.0255(2) 0.24805(18) 0.0199(7) Uani 1 1 d . . . H5A H 0.4886 0.9800 0.2650 0.024 Uiso 1 1 calc R . . H5B H 0.4852 1.0697 0.2682 0.024 Uiso 1 1 calc R . . C6 C 0.8880(3) 0.8278(3) 0.2453(2) 0.0272(8) Uani 1 1 d . . . O6 O 0.9392(3) 0.7658(2) 0.27496(18) 0.0441(8) Uani 1 1 d . . . C7 C 0.9110(4) 0.9738(3) 0.1457(2) 0.0267(8) Uani 1 1 d . . . O7 O 0.9808(3) 1.0067(2) 0.10909(17) 0.0443(8) Uani 1 1 d . . . C8 C 0.7459(4) 1.0285(2) 0.04159(19) 0.0261(8) Uani 1 1 d . . . O8 O 0.8018(3) 1.0636(2) -0.00353(16) 0.0425(8) Uani 1 1 d . . . C9 C 0.5574(4) 0.9457(2) 0.07831(19) 0.0246(8) Uani 1 1 d . . . O9 O 0.4889(3) 0.9262(2) 0.06078(16) 0.0396(8) Uani 1 1 d . . . C11 C 0.8612(3) 0.8052(2) 0.09915(17) 0.0191(7) Uani 1 1 d . . . C12 C 0.8533(4) 0.7223(3) 0.1167(2) 0.0345(10) Uani 1 1 d . . . H12 H 0.7941 0.7038 0.1505 0.041 Uiso 1 1 calc R . . C13 C 0.9340(5) 0.6667(3) 0.0837(3) 0.0464(13) Uani 1 1 d . . . H13 H 0.9284 0.6113 0.0960 0.056 Uiso 1 1 calc R . . C14 C 1.0220(4) 0.6935(3) 0.0331(2) 0.0372(10) Uani 1 1 d . . . H14 H 1.0758 0.6565 0.0113 0.045 Uiso 1 1 calc R . . C15 C 1.0293(3) 0.7758(3) 0.0152(2) 0.0301(9) Uani 1 1 d . . . H15 H 1.0879 0.7942 -0.0190 0.036 Uiso 1 1 calc R . . C16 C 0.9502(3) 0.8315(3) 0.04775(19) 0.0242(8) Uani 1 1 d . . . H16 H 0.9566 0.8868 0.0352 0.029 Uiso 1 1 calc R . . C21 C 0.4913(3) 0.5995(2) 0.45070(17) 0.0203(7) Uani 1 1 d . . . H21 H 0.4391 0.5599 0.4706 0.024 Uiso 1 1 calc R . . C22 C 0.6167(3) 0.5800(2) 0.42584(17) 0.0188(7) Uani 1 1 d . . . H22 H 0.6649 0.5243 0.4243 0.023 Uiso 1 1 calc R . . C23 C 0.6613(3) 0.6536(2) 0.40590(18) 0.0207(7) Uani 1 1 d . . . H23 H 0.7450 0.6576 0.3884 0.025 Uiso 1 1 calc R . . C24 C 0.5632(4) 0.7196(2) 0.41938(18) 0.0227(8) Uani 1 1 d . . . H24 H 0.5680 0.7772 0.4125 0.027 Uiso 1 1 calc R . . C25 C 0.4591(3) 0.6872(2) 0.44735(18) 0.0227(7) Uani 1 1 d . . . H25 H 0.3801 0.7180 0.4638 0.027 Uiso 1 1 calc R . . C31 C 0.6036(4) 0.6065(2) 0.19539(18) 0.0231(7) Uani 1 1 d . . . C32 C 0.6801(4) 0.5521(3) 0.1595(2) 0.0350(10) Uani 1 1 d . . . H32 H 0.7252 0.5013 0.1810 0.042 Uiso 1 1 calc R . . C33 C 0.6884(6) 0.5744(3) 0.0917(2) 0.0481(13) Uani 1 1 d . . . H33 H 0.7396 0.5387 0.0680 0.058 Uiso 1 1 calc R . . C34 C 0.6204(6) 0.6499(3) 0.0594(2) 0.0491(14) Uani 1 1 d . . . H34 H 0.6254 0.6641 0.0142 0.059 Uiso 1 1 calc R . . C35 C 0.5459(5) 0.7036(3) 0.0940(2) 0.0383(10) Uani 1 1 d . . . H35 H 0.5014 0.7544 0.0721 0.046 Uiso 1 1 calc R . . C36 C 0.5370(4) 0.6821(3) 0.1617(2) 0.0275(8) Uani 1 1 d . . . H36 H 0.4859 0.7187 0.1848 0.033 Uiso 1 1 calc R . . C41 C 0.7489(3) 0.5255(2) 0.29310(18) 0.0208(7) Uani 1 1 d . . . C42 C 0.7967(4) 0.4395(2) 0.3078(2) 0.0283(8) Uani 1 1 d . . . H42 H 0.7467 0.4036 0.3147 0.034 Uiso 1 1 calc R . . C43 C 0.9178(4) 0.4069(3) 0.3124(2) 0.0348(10) Uani 1 1 d . . . H43 H 0.9479 0.3495 0.3227 0.042 Uiso 1 1 calc R . . C44 C 0.9945(4) 0.4592(3) 0.3019(2) 0.0376(10) Uani 1 1 d . . . H44 H 1.0755 0.4370 0.3051 0.045 Uiso 1 1 calc R . . C45 C 0.9490(4) 0.5451(3) 0.2866(2) 0.0355(10) Uani 1 1 d . . . H45 H 1.0000 0.5805 0.2792 0.043 Uiso 1 1 calc R . . C46 C 0.8270(3) 0.5781(3) 0.2824(2) 0.0277(8) Uani 1 1 d . . . H46 H 0.7972 0.6356 0.2723 0.033 Uiso 1 1 calc R . . C51 C 0.5158(3) 0.4890(2) 0.30974(18) 0.0208(7) Uani 1 1 d . . . C52 C 0.5169(3) 0.4345(2) 0.37302(19) 0.0227(7) Uani 1 1 d . . . H52 H 0.5620 0.4395 0.4006 0.027 Uiso 1 1 calc R . . C53 C 0.4510(4) 0.3728(2) 0.3949(2) 0.0278(8) Uani 1 1 d . . . H53 H 0.4537 0.3362 0.4366 0.033 Uiso 1 1 calc R . . C54 C 0.3817(4) 0.3660(2) 0.3548(2) 0.0293(9) Uani 1 1 d . . . H54 H 0.3365 0.3255 0.3698 0.035 Uiso 1 1 calc R . . C55 C 0.3797(4) 0.4190(3) 0.2926(2) 0.0316(9) Uani 1 1 d . . . H55 H 0.3327 0.4143 0.2659 0.038 Uiso 1 1 calc R . . C56 C 0.4475(3) 0.4800(2) 0.2693(2) 0.0251(8) Uani 1 1 d . . . H56 H 0.4470 0.5146 0.2268 0.030 Uiso 1 1 calc R . . C61 C 0.2633(3) 0.7271(3) 0.26064(19) 0.0246(8) Uani 1 1 d . . . C62 C 0.2265(4) 0.6660(3) 0.2469(2) 0.0365(10) Uani 1 1 d . . . H62 H 0.2227 0.6154 0.2782 0.044 Uiso 1 1 calc R . . C63 C 0.1955(5) 0.6813(5) 0.1853(3) 0.0591(17) Uani 1 1 d . . . H63 H 0.1704 0.6408 0.1760 0.071 Uiso 1 1 calc R . . C64 C 0.2019(5) 0.7568(5) 0.1381(3) 0.0628(18) Uani 1 1 d . . . H64 H 0.1816 0.7661 0.0973 0.075 Uiso 1 1 calc R . . C65 C 0.2380(5) 0.8176(4) 0.1513(2) 0.0527(14) Uani 1 1 d . . . H65 H 0.2418 0.8681 0.1197 0.063 Uiso 1 1 calc R . . C66 C 0.2688(4) 0.8031(3) 0.2124(2) 0.0370(10) Uani 1 1 d . . . H66 H 0.2934 0.8440 0.2213 0.044 Uiso 1 1 calc R . . C71 C 0.2256(3) 0.6477(2) 0.40299(18) 0.0196(7) Uani 1 1 d . . . C72 C 0.1533(4) 0.6771(3) 0.45546(19) 0.0264(8) Uani 1 1 d . . . H72 H 0.1438 0.7324 0.4547 0.032 Uiso 1 1 calc R . . C73 C 0.0957(4) 0.6243(3) 0.5087(2) 0.0333(9) Uani 1 1 d . . . H73 H 0.0476 0.6447 0.5430 0.040 Uiso 1 1 calc R . . C74 C 0.1097(4) 0.5418(3) 0.5110(2) 0.0314(9) Uani 1 1 d . . . H74 H 0.0718 0.5066 0.5467 0.038 Uiso 1 1 calc R . . C75 C 0.1813(4) 0.5119(3) 0.4591(2) 0.0307(9) Uani 1 1 d . . . H75 H 0.1899 0.4568 0.4598 0.037 Uiso 1 1 calc R . . C76 C 0.2397(3) 0.5641(2) 0.4064(2) 0.0248(8) Uani 1 1 d . . . H76 H 0.2893 0.5430 0.3728 0.030 Uiso 1 1 calc R . . C81 C 0.2427(3) 0.8182(2) 0.34740(18) 0.0200(7) Uani 1 1 d . . . C82 C 0.3061(3) 0.8684(2) 0.35742(18) 0.0211(7) Uani 1 1 d . . . H82 H 0.3881 0.8490 0.3590 0.025 Uiso 1 1 calc R . . C83 C 0.2478(3) 0.9474(2) 0.3651(2) 0.0269(8) Uani 1 1 d . . . H83 H 0.2910 0.9803 0.3720 0.032 Uiso 1 1 calc R . . C84 C 0.1263(4) 0.9772(3) 0.3626(2) 0.0302(9) Uani 1 1 d . . . H84 H 0.0878 1.0300 0.3676 0.036 Uiso 1 1 calc R . . C85 C 0.0614(4) 0.9278(3) 0.3525(2) 0.0313(9) Uani 1 1 d . . . H85 H -0.0205 0.9476 0.3509 0.038 Uiso 1 1 calc R . . C86 C 0.1192(3) 0.8489(2) 0.3447(2) 0.0272(8) Uani 1 1 d . . . H86 H 0.0757 0.8163 0.3378 0.033 Uiso 1 1 calc R . . C91 C 0.7266(3) 1.0810(2) 0.27034(18) 0.0207(7) Uani 1 1 d . . . C92 C 0.8481(3) 1.0833(2) 0.25451(19) 0.0244(8) Uani 1 1 d . . . H92 H 0.9044 1.0398 0.2409 0.029 Uiso 1 1 calc R . . C93 C 0.8863(4) 1.1497(3) 0.2589(2) 0.0311(9) Uani 1 1 d . . . H93 H 0.9675 1.1505 0.2484 0.037 Uiso 1 1 calc R . . C94 C 0.8025(4) 1.2148(3) 0.2788(2) 0.0335(9) Uani 1 1 d . . . H94 H 0.8276 1.2596 0.2814 0.040 Uiso 1 1 calc R . . C95 C 0.6812(4) 1.2134(3) 0.2949(2) 0.0347(10) Uani 1 1 d . . . H95 H 0.6252 1.2576 0.3078 0.042 Uiso 1 1 calc R . . C96 C 0.6435(3) 1.1463(3) 0.2919(2) 0.0283(8) Uani 1 1 d . . . H96 H 0.5626 1.1447 0.3043 0.034 Uiso 1 1 calc R . . C101 C 0.6585(3) 0.9351(2) 0.35573(18) 0.0207(7) Uani 1 1 d . . . C102 C 0.7545(4) 0.8781(3) 0.3852(2) 0.0266(8) Uani 1 1 d . . . H102 H 0.8283 0.8641 0.3594 0.032 Uiso 1 1 calc R . . C103 C 0.7407(4) 0.8424(3) 0.4524(2) 0.0331(9) Uani 1 1 d . . . H103 H 0.8058 0.8055 0.4713 0.040 Uiso 1 1 calc R . . C104 C 0.6318(4) 0.8611(3) 0.4915(2) 0.0336(10) Uani 1 1 d . . . H104 H 0.6229 0.8365 0.5364 0.040 Uiso 1 1 calc R . . C105 C 0.5354(4) 0.9170(3) 0.4630(2) 0.0317(9) Uani 1 1 d . . . H105 H 0.4613 0.9293 0.4891 0.038 Uiso 1 1 calc R . . C106 C 0.5487(3) 0.9546(3) 0.39613(19) 0.0254(8) Uani 1 1 d . . . H106 H 0.4841 0.9932 0.3779 0.030 Uiso 1 1 calc R . . C111 C 0.5637(3) 1.1685(2) 0.14266(19) 0.0224(7) Uani 1 1 d . . . C112 C 0.6783(4) 1.1844(3) 0.1186(2) 0.0319(9) Uani 1 1 d . . . H112 H 0.7412 1.1434 0.1057 0.038 Uiso 1 1 calc R . . C113 C 0.6992(5) 1.2609(3) 0.1138(3) 0.0445(12) Uani 1 1 d . . . H113 H 0.7761 1.2706 0.0983 0.053 Uiso 1 1 calc R . . C114 C 0.6052(5) 1.3230(3) 0.1322(3) 0.0479(13) Uani 1 1 d . . . H114 H 0.6191 1.3745 0.1285 0.057 Uiso 1 1 calc R . . C115 C 0.4901(4) 1.3081(3) 0.1562(2) 0.0391(11) Uani 1 1 d . . . H115 H 0.4271 1.3497 0.1683 0.047 Uiso 1 1 calc R . . C116 C 0.4701(4) 1.2312(3) 0.1618(2) 0.0289(8) Uani 1 1 d . . . H116 H 0.3937 1.2210 0.1786 0.035 Uiso 1 1 calc R . . C121 C 0.3841(3) 1.0864(2) 0.14376(18) 0.0202(7) Uani 1 1 d . . . C122 C 0.3550(4) 1.1424(3) 0.0845(2) 0.0303(9) Uani 1 1 d . . . H122 H 0.4119 1.1704 0.0558 0.036 Uiso 1 1 calc R . . C123 C 0.2421(4) 1.1569(3) 0.0678(2) 0.0377(11) Uani 1 1 d . . . H123 H 0.2230 1.1947 0.0285 0.045 Uiso 1 1 calc R . . C124 C 0.1583(4) 1.1144(3) 0.1105(2) 0.0357(10) Uani 1 1 d . . . H124 H 0.0821 1.1245 0.1001 0.043 Uiso 1 1 calc R . . C125 C 0.1872(4) 1.0571(3) 0.1684(2) 0.0325(9) Uani 1 1 d . . . H125 H 0.1314 1.0274 0.1961 0.039 Uiso 1 1 calc R . . C126 C 0.2996(3) 1.0435(3) 0.18563(19) 0.0250(8) Uani 1 1 d . . . H126 H 0.3180 1.0058 0.2251 0.030 Uiso 1 1 calc R . . P5 P 0.20558(8) 0.20260(6) 0.33621(5) 0.0226(2) Uani 1 1 d . . . F1 F 0.2154(3) 0.28328(16) 0.27505(14) 0.0411(6) Uani 1 1 d . . . F2 F 0.2545(2) 0.14371(16) 0.28783(13) 0.0348(6) Uani 1 1 d . . . F3 F 0.1953(3) 0.12282(16) 0.39721(13) 0.0395(6) Uani 1 1 d . . . F4 F 0.1570(2) 0.26170(16) 0.38454(14) 0.0384(6) Uani 1 1 d . . . F5 F 0.3415(2) 0.19342(17) 0.34441(14) 0.0383(6) Uani 1 1 d . . . F6 F 0.0699(2) 0.21096(16) 0.32770(15) 0.0397(6) Uani 1 1 d . . . C131 C 0.8775(5) 0.1231(4) 0.4509(4) 0.0633(17) Uani 1 1 d . . . H13A H 0.9141 0.1124 0.4890 0.076 Uiso 1 1 calc R . . H13B H 0.9400 0.1292 0.4128 0.076 Uiso 1 1 calc R . . Cl1 Cl 0.76843(16) 0.21660(10) 0.44327(8) 0.0646(4) Uani 1 1 d . . . Cl2 Cl 0.82073(16) 0.03683(10) 0.45846(9) 0.0706(5) Uani 1 1 d . . . C132 C 0.0797(12) 1.3398(8) 0.1499(7) 0.0887(7) Uiso 0.67 1 d P . . Cl3 Cl -0.0645(3) 1.3660(2) 0.13258(17) 0.0887(7) Uiso 0.67 1 d P A . Cl41 Cl 0.1630(9) 1.3695(7) 0.0787(5) 0.0887(7) Uiso 0.220(3) 1 d P A 1 Cl42 Cl 0.1698(4) 1.4124(3) 0.1082(3) 0.0887(7) Uiso 0.450(3) 1 d P A 2 C133 C 0.2749(13) 1.5141(14) 0.0593(6) 0.0807(15) Uiso 0.33 1 d PD . . Cl51 Cl 0.2339(10) 1.5030(7) 0.1426(5) 0.0807(15) Uiso 0.180(2) 1 d PD B 1 Cl61 Cl 0.4125(9) 1.5227(7) 0.0284(6) 0.0807(15) Uiso 0.180(2) 1 d PD . 1 Cl52 Cl 0.1799(11) 1.4653(9) 0.1194(6) 0.0807(15) Uiso 0.150(2) 1 d PD B 3 Cl62 Cl 0.3894(11) 1.5500(9) 0.0687(7) 0.0807(15) Uiso 0.150(2) 1 d PD B 3 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 0.01492(12) 0.01210(13) 0.01306(13) -0.00124(10) -0.00262(9) -0.00449(9) Co1 0.0149(2) 0.0188(2) 0.0190(2) -0.00470(19) -0.00150(17) -0.00586(18) Co2 0.0186(2) 0.0174(2) 0.0148(2) -0.00035(18) -0.00189(17) -0.00583(18) P1 0.0201(4) 0.0143(4) 0.0157(4) -0.0029(3) -0.0024(3) -0.0045(3) P2 0.0163(4) 0.0161(4) 0.0172(4) -0.0024(3) -0.0042(3) -0.0046(3) P3 0.0142(4) 0.0197(4) 0.0182(4) -0.0043(3) -0.0023(3) -0.0054(3) P4 0.0147(4) 0.0185(4) 0.0178(4) -0.0012(3) -0.0022(3) -0.0051(3) N1 0.0167(13) 0.0166(14) 0.0169(14) -0.0035(11) -0.0025(11) -0.0046(11) C2 0.0156(15) 0.0168(16) 0.0169(16) -0.0055(13) -0.0046(12) -0.0022(12) C3 0.0152(15) 0.0187(17) 0.0168(16) -0.0025(13) -0.0047(12) -0.0060(13) C4 0.0193(16) 0.0176(17) 0.0161(17) 0.0004(13) -0.0036(13) -0.0066(13) C5 0.0161(15) 0.0240(18) 0.0199(18) -0.0041(14) -0.0024(13) -0.0076(13) C6 0.0229(18) 0.030(2) 0.031(2) -0.0120(17) -0.0088(16) -0.0025(16) O6 0.0455(19) 0.0320(18) 0.051(2) -0.0089(16) -0.0265(17) 0.0092(15) C7 0.0268(19) 0.033(2) 0.026(2) -0.0130(17) -0.0009(16) -0.0140(17) O7 0.0395(18) 0.061(2) 0.0404(19) -0.0168(17) 0.0121(15) -0.0348(17) C8 0.0271(19) 0.0241(19) 0.023(2) -0.0003(15) -0.0047(15) -0.0056(15) O8 0.0427(18) 0.045(2) 0.0275(17) 0.0064(14) 0.0029(14) -0.0171(16) C9 0.0302(19) 0.0201(18) 0.0201(19) 0.0010(15) -0.0081(15) -0.0045(15) O9 0.0474(19) 0.0386(18) 0.0410(19) -0.0055(15) -0.0228(15) -0.0156(15) C11 0.0182(16) 0.0228(18) 0.0161(17) -0.0040(14) -0.0035(13) -0.0052(13) C12 0.036(2) 0.027(2) 0.037(2) -0.0088(18) 0.0069(18) -0.0108(18) C13 0.052(3) 0.025(2) 0.059(3) -0.021(2) 0.011(2) -0.011(2) C14 0.036(2) 0.040(3) 0.037(3) -0.020(2) 0.0006(19) -0.0034(19) C15 0.0199(18) 0.046(3) 0.025(2) -0.0131(18) 0.0021(15) -0.0088(17) C16 0.0249(18) 0.028(2) 0.0212(19) -0.0065(15) -0.0022(14) -0.0096(15) C21 0.0223(17) 0.0215(18) 0.0144(17) 0.0008(13) -0.0028(13) -0.0079(14) C22 0.0226(17) 0.0161(16) 0.0152(17) -0.0003(13) -0.0074(13) -0.0015(13) C23 0.0209(17) 0.0235(18) 0.0191(18) -0.0012(14) -0.0080(13) -0.0087(14) C24 0.033(2) 0.0182(17) 0.0215(19) -0.0056(14) -0.0117(15) -0.0071(15) C25 0.0265(18) 0.0254(19) 0.0147(17) -0.0053(14) -0.0053(14) -0.0021(15) C31 0.033(2) 0.0198(18) 0.0171(18) -0.0051(14) -0.0005(15) -0.0105(15) C32 0.051(3) 0.029(2) 0.022(2) -0.0077(17) -0.0009(18) -0.0070(19) C33 0.078(4) 0.039(3) 0.022(2) -0.014(2) 0.001(2) -0.006(3) C34 0.089(4) 0.042(3) 0.013(2) -0.0043(19) -0.007(2) -0.015(3) C35 0.060(3) 0.029(2) 0.022(2) 0.0003(17) -0.011(2) -0.009(2) C36 0.035(2) 0.026(2) 0.022(2) -0.0056(16) -0.0032(16) -0.0101(17) C41 0.0213(17) 0.0202(18) 0.0181(18) -0.0041(14) -0.0010(13) -0.0035(14) C42 0.030(2) 0.0203(19) 0.033(2) -0.0078(16) -0.0024(16) -0.0045(16) C43 0.030(2) 0.027(2) 0.042(3) -0.0106(19) -0.0067(18) 0.0036(17) C44 0.024(2) 0.041(3) 0.043(3) -0.012(2) -0.0036(18) -0.0001(18) C45 0.0232(19) 0.040(2) 0.044(3) -0.015(2) 0.0028(18) -0.0114(18) C46 0.0226(18) 0.0232(19) 0.033(2) -0.0071(17) 0.0019(16) -0.0054(15) C51 0.0244(17) 0.0174(17) 0.0229(19) -0.0078(14) -0.0040(14) -0.0057(14) C52 0.0291(19) 0.0196(18) 0.0221(19) -0.0070(15) -0.0035(15) -0.0087(15) C53 0.035(2) 0.0192(19) 0.029(2) -0.0062(16) -0.0013(17) -0.0101(16) C54 0.035(2) 0.0216(19) 0.037(2) -0.0132(17) -0.0012(17) -0.0131(16) C55 0.030(2) 0.037(2) 0.038(2) -0.0187(19) -0.0073(18) -0.0123(18) C56 0.0279(19) 0.026(2) 0.024(2) -0.0099(16) -0.0055(15) -0.0065(15) C61 0.0203(17) 0.033(2) 0.0202(19) -0.0054(16) -0.0078(14) -0.0032(15) C62 0.030(2) 0.053(3) 0.035(2) -0.018(2) -0.0084(18) -0.013(2) C63 0.052(3) 0.103(5) 0.046(3) -0.035(3) -0.016(3) -0.030(3) C64 0.050(3) 0.109(5) 0.027(3) -0.012(3) -0.023(2) -0.008(3) C65 0.052(3) 0.063(4) 0.028(3) 0.002(2) -0.017(2) 0.003(3) C66 0.037(2) 0.038(3) 0.029(2) -0.0019(19) -0.0114(18) -0.0002(19) C71 0.0165(16) 0.0213(18) 0.0209(18) -0.0028(14) -0.0044(13) -0.0062(13) C72 0.0281(19) 0.029(2) 0.024(2) -0.0084(16) 0.0013(15) -0.0124(16) C73 0.030(2) 0.046(3) 0.024(2) -0.0098(19) 0.0036(16) -0.0157(19) C74 0.0243(19) 0.037(2) 0.029(2) 0.0033(18) -0.0022(16) -0.0174(17) C75 0.0250(19) 0.024(2) 0.041(2) -0.0030(18) -0.0042(17) -0.0104(16) C76 0.0210(17) 0.0243(19) 0.029(2) -0.0073(16) -0.0004(15) -0.0075(15) C81 0.0198(16) 0.0169(17) 0.0190(18) -0.0008(14) -0.0026(13) -0.0024(13) C82 0.0167(16) 0.0188(17) 0.0251(19) -0.0035(14) -0.0025(13) -0.0037(13) C83 0.0226(18) 0.0217(19) 0.037(2) -0.0096(17) -0.0004(16) -0.0080(15) C84 0.0253(19) 0.0215(19) 0.041(2) -0.0105(18) -0.0020(17) -0.0022(15) C85 0.0196(18) 0.026(2) 0.043(3) -0.0087(18) -0.0063(17) 0.0016(15) C86 0.0210(18) 0.024(2) 0.036(2) -0.0076(17) -0.0069(16) -0.0042(15) C91 0.0192(16) 0.0229(18) 0.0209(18) -0.0061(14) -0.0028(13) -0.0066(14) C92 0.0217(17) 0.027(2) 0.027(2) -0.0112(16) -0.0018(15) -0.0062(15) C93 0.0263(19) 0.034(2) 0.040(2) -0.0155(19) -0.0031(17) -0.0144(17) C94 0.035(2) 0.029(2) 0.045(3) -0.019(2) -0.0045(19) -0.0120(18) C95 0.032(2) 0.030(2) 0.048(3) -0.022(2) -0.0031(19) -0.0033(17) C96 0.0196(17) 0.031(2) 0.037(2) -0.0153(18) -0.0040(16) -0.0036(15) C101 0.0243(17) 0.0208(18) 0.0184(17) -0.0025(14) -0.0047(14) -0.0098(14) C102 0.0249(18) 0.027(2) 0.028(2) -0.0047(16) -0.0090(15) -0.0057(15) C103 0.041(2) 0.033(2) 0.028(2) -0.0019(18) -0.0168(18) -0.0098(19) C104 0.054(3) 0.037(2) 0.0156(19) -0.0027(17) -0.0076(18) -0.022(2) C105 0.038(2) 0.037(2) 0.023(2) -0.0110(18) 0.0020(17) -0.0152(19) C106 0.0248(18) 0.029(2) 0.024(2) -0.0085(16) -0.0020(15) -0.0083(15) C111 0.0221(17) 0.0200(18) 0.0225(19) -0.0040(15) -0.0008(14) -0.0050(14) C112 0.028(2) 0.028(2) 0.040(2) -0.0137(19) 0.0069(17) -0.0109(17) C113 0.041(3) 0.039(3) 0.054(3) -0.020(2) 0.019(2) -0.023(2) C114 0.054(3) 0.031(2) 0.059(3) -0.018(2) 0.011(3) -0.020(2) C115 0.040(2) 0.026(2) 0.047(3) -0.017(2) 0.004(2) -0.0012(19) C116 0.0240(19) 0.029(2) 0.032(2) -0.0094(17) -0.0013(16) -0.0055(16) C121 0.0194(16) 0.0212(18) 0.0194(18) -0.0045(14) -0.0041(13) -0.0043(14) C122 0.0266(19) 0.034(2) 0.026(2) 0.0058(17) -0.0081(16) -0.0123(17) C123 0.039(2) 0.041(3) 0.030(2) 0.0079(19) -0.0203(19) -0.014(2) C124 0.026(2) 0.038(2) 0.045(3) -0.003(2) -0.0185(19) -0.0093(18) C125 0.0231(19) 0.039(2) 0.034(2) -0.0013(19) -0.0077(17) -0.0125(17) C126 0.0213(17) 0.030(2) 0.0227(19) -0.0028(16) -0.0067(14) -0.0074(15) P5 0.0196(4) 0.0184(5) 0.0317(5) -0.0102(4) -0.0027(4) -0.0046(4) F1 0.0482(16) 0.0263(13) 0.0435(16) -0.0007(12) -0.0055(12) -0.0120(12) F2 0.0396(14) 0.0311(13) 0.0377(14) -0.0190(11) -0.0017(11) -0.0068(11) F3 0.0520(16) 0.0276(13) 0.0355(15) -0.0030(11) -0.0041(12) -0.0128(12) F4 0.0358(13) 0.0370(14) 0.0503(17) -0.0297(13) 0.0056(12) -0.0104(11) F5 0.0207(11) 0.0412(15) 0.0584(18) -0.0224(13) -0.0084(11) -0.0035(10) F6 0.0227(12) 0.0367(14) 0.0658(19) -0.0194(13) -0.0112(12) -0.0067(10) C131 0.044(3) 0.046(3) 0.080(5) -0.010(3) 0.013(3) -0.007(3) Cl1 0.0810(10) 0.0592(9) 0.0503(8) -0.0357(7) -0.0066(7) 0.0095(8) Cl2 0.0688(10) 0.0573(9) 0.0770(11) -0.0279(8) 0.0260(8) -0.0211(8) _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 2.036(3) . ? Ru1 C21 2.193(3) . ? Ru1 C25 2.210(4) . ? Ru1 C22 2.218(3) . ? Ru1 C24 2.227(3) . ? Ru1 C23 2.240(3) . ? Ru1 P2 2.3343(9) . ? Ru1 P1 2.3420(9) . ? Co1 C7 1.788(4) . ? Co1 C6 1.790(4) . ? Co1 C3 1.946(3) . ? Co1 C4 1.968(4) . ? Co1 P3 2.2719(10) . ? Co1 Co2 2.4846(7) . ? Co2 C8 1.796(4) . ? Co2 C9 1.797(4) . ? Co2 C4 1.935(4) . ? Co2 C3 1.952(3) . ? Co2 P4 2.2228(11) . ? P1 C51 1.834(4) . ? P1 C31 1.835(4) . ? P1 C41 1.836(4) . ? P2 C61 1.834(4) . ? P2 C81 1.838(4) . ? P2 C71 1.843(4) . ? P3 C91 1.833(4) . ? P3 C101 1.839(4) . ? P3 C5 1.848(4) . ? P4 C121 1.823(4) . ? P4 C111 1.830(4) . ? P4 C5 1.839(4) . ? N1 C2 1.162(4) . ? C2 C3 1.393(5) . ? C3 C4 1.382(5) . ? C4 C11 1.460(5) . ? C6 O6 1.144(5) . ? C7 O7 1.141(5) . ? C8 O8 1.145(5) . ? C9 O9 1.139(5) . ? C11 C12 1.391(5) . ? C11 C16 1.397(5) . ? C12 C13 1.399(6) . ? C13 C14 1.383(7) . ? C14 C15 1.378(6) . ? C15 C16 1.388(6) . ? C21 C22 1.426(5) . ? C21 C25 1.443(5) . ? C22 C23 1.421(5) . ? C23 C24 1.427(5) . ? C24 C25 1.416(5) . ? C31 C36 1.395(6) . ? C31 C32 1.407(6) . ? C32 C33 1.395(6) . ? C33 C34 1.389(7) . ? C34 C35 1.374(7) . ? C35 C36 1.394(6) . ? C41 C42 1.397(5) . ? C41 C46 1.404(5) . ? C42 C43 1.388(6) . ? C43 C44 1.386(6) . ? C44 C45 1.391(7) . ? C45 C46 1.397(6) . ? C51 C56 1.397(5) . ? C51 C52 1.403(5) . ? C52 C53 1.395(5) . ? C53 C54 1.382(6) . ? C54 C55 1.377(6) . ? C55 C56 1.400(6) . ? C61 C62 1.392(6) . ? C61 C66 1.407(6) . ? C62 C63 1.402(7) . ? C63 C64 1.393(9) . ? C64 C65 1.378(9) . ? C65 C66 1.393(7) . ? C71 C76 1.393(5) . ? C71 C72 1.404(5) . ? C72 C73 1.396(6) . ? C73 C74 1.383(6) . ? C74 C75 1.395(6) . ? C75 C76 1.388(6) . ? C81 C82 1.392(5) . ? C81 C86 1.404(5) . ? C82 C83 1.395(5) . ? C83 C84 1.380(6) . ? C84 C85 1.395(6) . ? C85 C86 1.391(6) . ? C91 C92 1.396(5) . ? C91 C96 1.401(5) . ? C92 C93 1.390(5) . ? C93 C94 1.385(6) . ? C94 C95 1.389(6) . ? C95 C96 1.386(6) . ? C101 C102 1.401(5) . ? C101 C106 1.401(5) . ? C102 C103 1.390(6) . ? C103 C104 1.377(7) . ? C104 C105 1.389(6) . ? C105 C106 1.389(6) . ? C111 C112 1.395(5) . ? C111 C116 1.402(5) . ? C112 C113 1.386(6) . ? C113 C114 1.392(7) . ? C114 C115 1.394(7) . ? C115 C116 1.386(6) . ? C121 C126 1.389(5) . ? C121 C122 1.397(5) . ? C122 C123 1.391(6) . ? C123 C124 1.385(6) . ? C124 C125 1.383(6) . ? C125 C126 1.393(5) . ? P5 F3 1.595(3) . ? P5 F2 1.605(3) . ? P5 F1 1.606(3) . ? P5 F5 1.606(2) . ? P5 F4 1.607(3) . ? P5 F6 1.608(3) . ? C131 Cl1 1.746(6) . ? C131 Cl2 1.755(6) . ? C132 Cl41 1.642(16) . ? C132 Cl3 1.724(13) . ? C132 Cl42 1.763(14) . ? C133 Cl61 1.625(9) . ? C133 Cl52 1.679(9) . ? C133 Cl62 1.713(9) . ? C133 Cl51 1.733(9) . ? Cl61 Cl61 2.21(2) 2_685 ? 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 C21 157.14(13) . . ? N1 Ru1 C25 122.63(13) . . ? C21 Ru1 C25 38.26(14) . . ? N1 Ru1 C22 131.99(12) . . ? C21 Ru1 C22 37.72(13) . . ? C25 Ru1 C22 62.68(14) . . ? N1 Ru1 C24 94.05(13) . . ? C21 Ru1 C24 63.12(14) . . ? C25 Ru1 C24 37.22(14) . . ? C22 Ru1 C24 62.12(13) . . ? N1 Ru1 C23 98.50(12) . . ? C21 Ru1 C23 63.08(13) . . ? C25 Ru1 C23 62.52(14) . . ? C22 Ru1 C23 37.15(13) . . ? C24 Ru1 C23 37.25(14) . . ? N1 Ru1 P2 94.33(8) . . ? C21 Ru1 P2 96.03(10) . . ? C25 Ru1 P2 86.49(10) . . ? C22 Ru1 P2 132.73(10) . . ? C24 Ru1 P2 113.63(10) . . ? C23 Ru1 P2 148.66(10) . . ? N1 Ru1 P1 90.09(9) . . ? C21 Ru1 P1 107.63(10) . . ? C25 Ru1 P1 145.88(10) . . ? C22 Ru1 P1 89.03(10) . . ? C24 Ru1 P1 144.04(10) . . ? C23 Ru1 P1 106.82(10) . . ? P2 Ru1 P1 101.61(3) . . ? C7 Co1 C6 102.64(19) . . ? C7 Co1 C3 138.27(16) . . ? C6 Co1 C3 99.34(16) . . ? C7 Co1 C4 100.39(16) . . ? C6 Co1 C4 97.62(16) . . ? C3 Co1 C4 41.34(14) . . ? C7 Co1 P3 108.80(13) . . ? C6 Co1 P3 103.70(13) . . ? C3 Co1 P3 99.71(11) . . ? C4 Co1 P3 138.60(11) . . ? C7 Co1 Co2 94.88(13) . . ? C6 Co1 Co2 145.75(13) . . ? C3 Co1 Co2 50.50(10) . . ? C4 Co1 Co2 49.87(10) . . ? P3 Co1 Co2 98.01(3) . . ? C8 Co2 C9 102.44(18) . . ? C8 Co2 C4 102.37(16) . . ? C9 Co2 C4 103.34(16) . . ? C8 Co2 C3 142.94(16) . . ? C9 Co2 C3 96.30(15) . . ? C4 Co2 C3 41.64(14) . . ? C8 Co2 P4 104.18(13) . . ? C9 Co2 P4 98.17(13) . . ? C4 Co2 P4 141.06(11) . . ? C3 Co2 P4 104.42(11) . . ? C8 Co2 Co1 104.28(13) . . ? C9 Co2 Co1 146.38(12) . . ? C4 Co2 Co1 51.05(11) . . ? C3 Co2 Co1 50.29(10) . . ? P4 Co2 Co1 94.70(3) . . ? C51 P1 C31 102.38(17) . . ? C51 P1 C41 104.43(17) . . ? C31 P1 C41 99.82(17) . . ? C51 P1 Ru1 115.19(12) . . ? C31 P1 Ru1 123.34(13) . . ? C41 P1 Ru1 109.25(12) . . ? C61 P2 C81 98.07(18) . . ? C61 P2 C71 106.90(17) . . ? C81 P2 C71 102.20(17) . . ? C61 P2 Ru1 122.36(13) . . ? C81 P2 Ru1 113.72(12) . . ? C71 P2 Ru1 111.17(12) . . ? C91 P3 C101 100.31(17) . . ? C91 P3 C5 105.77(17) . . ? C101 P3 C5 102.32(16) . . ? C91 P3 Co1 118.01(12) . . ? C101 P3 Co1 120.50(13) . . ? C5 P3 Co1 108.06(12) . . ? C121 P4 C111 102.96(17) . . ? C121 P4 C5 105.79(16) . . ? C111 P4 C5 101.63(17) . . ? C121 P4 Co2 113.16(12) . . ? C111 P4 Co2 122.36(12) . . ? C5 P4 Co2 109.30(13) . . ? C2 N1 Ru1 166.8(3) . . ? N1 C2 C3 175.0(4) . . ? C4 C3 C2 137.4(3) . . ? C4 C3 Co1 70.2(2) . . ? C2 C3 Co1 131.0(3) . . ? C4 C3 Co2 68.5(2) . . ? C2 C3 Co2 141.4(3) . . ? Co1 C3 Co2 79.21(13) . . ? C3 C4 C11 140.4(3) . . ? C3 C4 Co2 69.8(2) . . ? C11 C4 Co2 137.1(3) . . ? C3 C4 Co1 68.5(2) . . ? C11 C4 Co1 133.3(3) . . ? Co2 C4 Co1 79.08(14) . . ? P4 C5 P3 109.10(18) . . ? O6 C6 Co1 173.1(4) . . ? O7 C7 Co1 173.3(4) . . ? O8 C8 Co2 177.2(4) . . ? O9 C9 Co2 174.9(4) . . ? C12 C11 C16 118.6(4) . . ? C12 C11 C4 121.0(3) . . ? C16 C11 C4 120.4(3) . . ? C11 C12 C13 120.4(4) . . ? C14 C13 C12 120.4(4) . . ? C15 C14 C13 119.3(4) . . ? C14 C15 C16 120.9(4) . . ? C15 C16 C11 120.4(4) . . ? C22 C21 C25 106.8(3) . . ? C22 C21 Ru1 72.1(2) . . ? C25 C21 Ru1 71.5(2) . . ? C23 C22 C21 109.1(3) . . ? C23 C22 Ru1 72.3(2) . . ? C21 C22 Ru1 70.2(2) . . ? C22 C23 C24 107.3(3) . . ? C22 C23 Ru1 70.58(19) . . ? C24 C23 Ru1 70.9(2) . . ? C25 C24 C23 108.7(3) . . ? C25 C24 Ru1 70.7(2) . . ? C23 C24 Ru1 71.9(2) . . ? C24 C25 C21 108.0(3) . . ? C24 C25 Ru1 72.0(2) . . ? C21 C25 Ru1 70.2(2) . . ? C36 C31 C32 118.7(4) . . ? C36 C31 P1 121.6(3) . . ? C32 C31 P1 119.7(3) . . ? C33 C32 C31 120.0(4) . . ? C34 C33 C32 120.3(5) . . ? C35 C34 C33 120.2(4) . . ? C34 C35 C36 120.1(4) . . ? C35 C36 C31 120.8(4) . . ? C42 C41 C46 118.2(4) . . ? C42 C41 P1 124.8(3) . . ? C46 C41 P1 117.0(3) . . ? C43 C42 C41 120.9(4) . . ? C44 C43 C42 120.7(4) . . ? C43 C44 C45 119.4(4) . . ? C44 C45 C46 120.1(4) . . ? C45 C46 C41 120.7(4) . . ? C56 C51 C52 118.6(3) . . ? C56 C51 P1 121.4(3) . . ? C52 C51 P1 119.7(3) . . ? C53 C52 C51 120.5(4) . . ? C54 C53 C52 120.1(4) . . ? C55 C54 C53 120.0(4) . . ? C54 C55 C56 120.7(4) . . ? C51 C56 C55 120.0(4) . . ? C62 C61 C66 119.3(4) . . ? C62 C61 P2 124.2(3) . . ? C66 C61 P2 116.3(3) . . ? C61 C62 C63 119.4(5) . . ? C64 C63 C62 120.5(5) . . ? C65 C64 C63 120.4(5) . . ? C64 C65 C66 119.5(5) . . ? C65 C66 C61 120.8(5) . . ? C76 C71 C72 118.1(3) . . ? C76 C71 P2 120.7(3) . . ? C72 C71 P2 120.7(3) . . ? C73 C72 C71 120.6(4) . . ? C74 C73 C72 120.5(4) . . ? C73 C74 C75 119.3(4) . . ? C76 C75 C74 120.3(4) . . ? C75 C76 C71 121.2(4) . . ? C82 C81 C86 118.7(3) . . ? C82 C81 P2 122.4(3) . . ? C86 C81 P2 118.8(3) . . ? C81 C82 C83 120.6(3) . . ? C84 C83 C82 120.4(4) . . ? C83 C84 C85 119.7(4) . . ? C86 C85 C84 120.1(4) . . ? C85 C86 C81 120.5(4) . . ? C92 C91 C96 118.7(3) . . ? C92 C91 P3 118.3(3) . . ? C96 C91 P3 122.8(3) . . ? C93 C92 C91 120.9(4) . . ? C94 C93 C92 119.6(4) . . ? C93 C94 C95 120.3(4) . . ? C96 C95 C94 120.1(4) . . ? C95 C96 C91 120.4(4) . . ? C102 C101 C106 118.0(4) . . ? C102 C101 P3 119.4(3) . . ? C106 C101 P3 122.4(3) . . ? C103 C102 C101 120.7(4) . . ? C104 C103 C102 120.8(4) . . ? C103 C104 C105 119.2(4) . . ? C106 C105 C104 120.6(4) . . ? C105 C106 C101 120.6(4) . . ? C112 C111 C116 118.8(4) . . ? C112 C111 P4 121.3(3) . . ? C116 C111 P4 119.5(3) . . ? C113 C112 C111 120.6(4) . . ? C112 C113 C114 120.1(4) . . ? C113 C114 C115 120.0(4) . . ? C116 C115 C114 119.7(4) . . ? C115 C116 C111 120.8(4) . . ? C126 C121 C122 119.2(3) . . ? C126 C121 P4 122.5(3) . . ? C122 C121 P4 118.0(3) . . ? C123 C122 C121 120.8(4) . . ? C124 C123 C122 119.3(4) . . ? C125 C124 C123 120.4(4) . . ? C124 C125 C126 120.4(4) . . ? C121 C126 C125 119.9(4) . . ? F3 P5 F2 90.21(14) . . ? F3 P5 F1 179.66(18) . . ? F2 P5 F1 90.12(15) . . ? F3 P5 F5 90.14(15) . . ? F2 P5 F5 89.65(14) . . ? F1 P5 F5 89.94(15) . . ? F3 P5 F4 89.91(15) . . ? F2 P5 F4 179.78(16) . . ? F1 P5 F4 89.76(15) . . ? F5 P5 F4 90.17(14) . . ? F3 P5 F6 89.69(15) . . ? F2 P5 F6 89.79(14) . . ? F1 P5 F6 90.23(15) . . ? F5 P5 F6 179.41(15) . . ? F4 P5 F6 90.39(14) . . ? Cl1 C131 Cl2 113.7(4) . . ? Cl41 C132 Cl3 104.4(8) . . ? Cl41 C132 Cl42 39.7(5) . . ? Cl3 C132 Cl42 116.6(8) . . ? Cl61 C133 Cl52 148.4(14) . . ? Cl61 C133 Cl62 37.5(6) . . ? Cl52 C133 Cl62 126.5(10) . . ? Cl61 C133 Cl51 116.1(9) . . ? Cl52 C133 Cl51 44.9(6) . . ? Cl62 C133 Cl51 83.0(8) . . ? C133 Cl61 Cl61 148.7(12) . 2_685 ? #===END #===END data_7 _database_code_CSD 211648 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety C85H70P4N1Ru2,PF6,3CH2Cl2 _chemical_formula_sum 'C88 H76 Cl6 F6 N P5 Ru2' _chemical_formula_weight 1831.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.1761(5) _cell_length_b 45.8822(17) _cell_length_c 14.4799(6) _cell_angle_alpha 90.00 _cell_angle_beta 112.92(1) _cell_angle_gamma 90.00 _cell_volume 8062.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 2847 _cell_measurement_theta_min 2.71 _cell_measurement_theta_max 27.43 _exptl_crystal_description prism _exptl_crystal_colour 'light green-yellow' _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3720 _exptl_absorpt_coefficient_mu 0.734 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8436 _exptl_absorpt_correction_T_max 0.9043 _exptl_absorpt_process_details 'SADABS, Sheldrick (1998)' _diffrn_ambient_temperature 120(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 SMART-1K CCD Difractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 61477 _diffrn_reflns_av_R_equivalents 0.0379 _diffrn_reflns_av_sigmaI/netI 0.0393 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -60 _diffrn_reflns_limit_k_max 59 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 27.86 _diffrn_measured_fraction_theta_max 0.864 _diffrn_reflns_theta_full 27.86 _diffrn_measured_fraction_theta_full 0.864 _reflns_number_total 16576 _reflns_number_gt 14038 _reflns_threshold_expression >2sigma(I) _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. The 4-atomic bridge between metal atoms is disordered over two positions. The terminal atoms of this bridge were refined using mixed (1:1) atomic scattering factors of C and N. One of the solvent molecules of CH2Cl2 is also severely disordered. ; _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^)+(0.0300P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16576 _refine_ls_number_parameters 968 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0582 _refine_ls_R_factor_gt 0.0467 _refine_ls_wR_factor_ref 0.1029 _refine_ls_wR_factor_gt 0.0993 _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_restrained_S_all 1.109 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.819 _refine_diff_density_min -1.499 _refine_diff_density_rms 0.087 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 0.87344(2) 0.070074(5) 0.309608(19) 0.01401(7) Uani 1 1 d . . . Ru2 Ru 1.10642(2) 0.187563(5) 0.07312(2) 0.01580(7) Uani 1 1 d . . . F1 F 0.53811(19) 0.04800(5) 0.51358(17) 0.0347(5) Uani 1 1 d . . . F2 F 0.45262(19) 0.07176(5) 0.60020(16) 0.0317(5) Uani 1 1 d . . . F3 F 0.46392(19) 0.09270(5) 0.46236(16) 0.0345(5) Uani 1 1 d . . . F4 F 0.64993(19) 0.08684(5) 0.52933(17) 0.0371(6) Uani 1 1 d . . . F5 F 0.6390(2) 0.06608(5) 0.66781(16) 0.0379(6) Uani 1 1 d . . . F6 F 0.5647(2) 0.11069(5) 0.61748(19) 0.0408(6) Uani 1 1 d . . . N1 N 0.9163(3) 0.09506(7) 0.2175(2) 0.0186(6) Uani 0.50 1 d P . . N1A N 1.0188(3) 0.15636(7) 0.1063(2) 0.0203(7) Uani 0.50 1 d P . . P1 P 0.68944(7) 0.072411(18) 0.20126(6) 0.01429(17) Uani 1 1 d . . . P2 P 0.92279(7) 0.027406(18) 0.25134(6) 0.01514(17) Uani 1 1 d . . . P3 P 0.95391(8) 0.208796(18) -0.05122(6) 0.01776(18) Uani 1 1 d . . . P4 P 1.15426(7) 0.152848(18) -0.01981(6) 0.01624(18) Uani 1 1 d . . . P5 P 0.55165(8) 0.07930(2) 0.56540(7) 0.0230(2) Uani 1 1 d . . . C2 C 0.9469(3) 0.11400(8) 0.1775(3) 0.0211(7) Uani 1 1 d . . . C3 C 0.9822(3) 0.13670(8) 0.1375(3) 0.0227(8) Uani 1 1 d . . . C4 C 1.0188(3) 0.15636(7) 0.1063(2) 0.0203(7) Uani 0.50 1 d P . . C4A C 0.9163(3) 0.09506(7) 0.2175(2) 0.0186(6) Uani 0.50 1 d P . . C11 C 1.2279(4) 0.19150(8) 0.2309(3) 0.0311(9) Uani 1 1 d . . . H11A H 1.2425 0.1766 0.2848 0.037 Uiso 1 1 calc R . . C12 C 1.1519(3) 0.21528(8) 0.2108(3) 0.0281(9) Uani 1 1 d . . . H12A H 1.1038 0.2199 0.2479 0.034 Uiso 1 1 calc R . . C13 C 1.1638(3) 0.23226(8) 0.1333(3) 0.0250(8) Uani 1 1 d . . . H13A H 1.1241 0.2509 0.1057 0.030 Uiso 1 1 calc R . . C14 C 1.2447(3) 0.21920(8) 0.1048(3) 0.0261(8) Uani 1 1 d . . . H14A H 1.2730 0.2271 0.0550 0.031 Uiso 1 1 calc R . . C15 C 1.2847(3) 0.19422(8) 0.1661(3) 0.0297(9) Uani 1 1 d . . . H15A H 1.3460 0.1813 0.1663 0.036 Uiso 1 1 calc R . . C21 C 0.8403(3) 0.09357(9) 0.4314(3) 0.0318(9) Uani 1 1 d . . . H21A H 0.7739 0.1057 0.4220 0.038 Uiso 1 1 calc R . . C22 C 0.9400(4) 0.10380(8) 0.4300(3) 0.0315(9) Uani 1 1 d . . . H22A H 0.9572 0.1245 0.4200 0.038 Uiso 1 1 calc R . . C23 C 1.0155(3) 0.08001(9) 0.4535(3) 0.0275(8) Uani 1 1 d . . . H23A H 1.0948 0.0811 0.4632 0.033 Uiso 1 1 calc R . . C24 C 0.9602(3) 0.05517(8) 0.4683(2) 0.0258(8) Uani 1 1 d . . . H24A H 0.9939 0.0355 0.4897 0.031 Uiso 1 1 calc R . . C25 C 0.8525(3) 0.06316(9) 0.4550(3) 0.0276(9) Uani 1 1 d . . . H25A H 0.7966 0.0503 0.4654 0.033 Uiso 1 1 calc R . . C31 C 0.6033(3) 0.04270(7) 0.2145(2) 0.0168(7) Uani 1 1 d . . . C32 C 0.5659(3) 0.02092(7) 0.1414(3) 0.0200(7) Uani 1 1 d . . . H32A H 0.5786 0.0228 0.0815 0.024 Uiso 1 1 calc R . . C33 C 0.5100(3) -0.00356(8) 0.1553(3) 0.0254(8) Uani 1 1 d . . . H33A H 0.4854 -0.0182 0.1049 0.030 Uiso 1 1 calc R . . C34 C 0.4905(3) -0.00658(8) 0.2422(3) 0.0236(8) Uani 1 1 d . . . H34A H 0.4523 -0.0231 0.2516 0.028 Uiso 1 1 calc R . . C35 C 0.5275(3) 0.01496(8) 0.3154(3) 0.0212(7) Uani 1 1 d . . . H35A H 0.5137 0.0131 0.3748 0.025 Uiso 1 1 calc R . . C36 C 0.5840(3) 0.03894(7) 0.3027(2) 0.0188(7) Uani 1 1 d . . . H36A H 0.6103 0.0531 0.3544 0.023 Uiso 1 1 calc R . . C41 C 0.6301(3) 0.10662(7) 0.2259(2) 0.0185(7) Uani 1 1 d . . . C42 C 0.5447(3) 0.10854(8) 0.2593(3) 0.0221(7) Uani 1 1 d . . . H42A H 0.5097 0.0913 0.2683 0.026 Uiso 1 1 calc R . . C43 C 0.5101(3) 0.13551(8) 0.2796(3) 0.0282(8) Uani 1 1 d . . . H43A H 0.4530 0.1366 0.3041 0.034 Uiso 1 1 calc R . . C44 C 0.5582(3) 0.16074(8) 0.2646(3) 0.0283(9) Uani 1 1 d . . . H44A H 0.5339 0.1791 0.2782 0.034 Uiso 1 1 calc R . . C45 C 0.6422(3) 0.15925(8) 0.2295(3) 0.0300(9) Uani 1 1 d . . . H45A H 0.6747 0.1766 0.2181 0.036 Uiso 1 1 calc R . . C46 C 0.6788(3) 0.13233(8) 0.2112(3) 0.0248(8) Uani 1 1 d . . . H46A H 0.7374 0.1314 0.1885 0.030 Uiso 1 1 calc R . . C51 C 0.6376(3) 0.07619(6) 0.0640(2) 0.0151(7) Uani 1 1 d . . . C52 C 0.5238(3) 0.08084(8) 0.0121(3) 0.0215(7) Uani 1 1 d . . . H52A H 0.4774 0.0818 0.0485 0.026 Uiso 1 1 calc R . . C53 C 0.4786(3) 0.08404(8) -0.0909(3) 0.0248(8) Uani 1 1 d . . . H53A H 0.4018 0.0874 -0.1249 0.030 Uiso 1 1 calc R . . C54 C 0.5459(3) 0.08230(8) -0.1447(3) 0.0251(8) Uani 1 1 d . . . H54A H 0.5150 0.0842 -0.2157 0.030 Uiso 1 1 calc R . . C55 C 0.6579(3) 0.07786(7) -0.0948(3) 0.0217(8) Uani 1 1 d . . . H55A H 0.7035 0.0767 -0.1318 0.026 Uiso 1 1 calc R . . C56 C 0.7048(3) 0.07501(7) 0.0096(2) 0.0174(7) Uani 1 1 d . . . H56A H 0.7820 0.0723 0.0433 0.021 Uiso 1 1 calc R . . C61 C 0.8619(3) -0.00694(7) 0.2708(2) 0.0177(7) Uani 1 1 d . . . C62 C 0.8030(3) -0.00750(7) 0.3324(3) 0.0203(7) Uani 1 1 d . . . H62A H 0.7910 0.0102 0.3607 0.024 Uiso 1 1 calc R . . C63 C 0.7613(3) -0.03330(8) 0.3534(3) 0.0268(8) Uani 1 1 d . . . H63A H 0.7205 -0.0331 0.3950 0.032 Uiso 1 1 calc R . . C64 C 0.7793(3) -0.05924(8) 0.3136(3) 0.0284(9) Uani 1 1 d . . . H64A H 0.7512 -0.0770 0.3280 0.034 Uiso 1 1 calc R . . C65 C 0.8385(3) -0.05938(8) 0.2526(3) 0.0299(9) Uani 1 1 d . . . H65A H 0.8518 -0.0773 0.2262 0.036 Uiso 1 1 calc R . . C66 C 0.8787(3) -0.03345(8) 0.2298(3) 0.0234(8) Uani 1 1 d . . . H66A H 0.9174 -0.0337 0.1865 0.028 Uiso 1 1 calc R . . C71 C 1.0727(3) 0.02055(7) 0.3180(2) 0.0182(7) Uani 1 1 d . . . C72 C 1.1164(3) -0.00708(8) 0.3521(3) 0.0224(8) Uani 1 1 d . . . H72A H 1.0684 -0.0232 0.3431 0.027 Uiso 1 1 calc R . . C73 C 1.2297(3) -0.01105(9) 0.3989(3) 0.0284(9) Uani 1 1 d . . . H73A H 1.2585 -0.0300 0.4201 0.034 Uiso 1 1 calc R . . C74 C 1.3005(3) 0.01217(10) 0.4148(3) 0.0314(9) Uani 1 1 d . . . H74A H 1.3777 0.0093 0.4476 0.038 Uiso 1 1 calc R . . C75 C 1.2585(3) 0.03970(9) 0.3829(3) 0.0299(9) Uani 1 1 d . . . H75A H 1.3073 0.0558 0.3940 0.036 Uiso 1 1 calc R . . C76 C 1.1459(3) 0.04399(8) 0.3348(3) 0.0240(8) Uani 1 1 d . . . H76A H 1.1181 0.0630 0.3131 0.029 Uiso 1 1 calc R . . C81 C 0.9067(3) 0.02507(7) 0.1196(2) 0.0172(7) Uani 1 1 d . . . C82 C 0.8163(3) 0.01118(7) 0.0476(3) 0.0202(7) Uani 1 1 d . . . H82A H 0.7641 0.0016 0.0675 0.024 Uiso 1 1 calc R . . C83 C 0.8016(3) 0.01119(8) -0.0527(3) 0.0249(8) Uani 1 1 d . . . H83A H 0.7406 0.0012 -0.1006 0.030 Uiso 1 1 calc R . . C84 C 0.8758(3) 0.02579(8) -0.0835(3) 0.0284(9) Uani 1 1 d . . . H84A H 0.8651 0.0260 -0.1523 0.034 Uiso 1 1 calc R . . C85 C 0.9652(3) 0.03988(8) -0.0128(3) 0.0269(8) Uani 1 1 d . . . H85A H 1.0161 0.0498 -0.0334 0.032 Uiso 1 1 calc R . . C86 C 0.9813(3) 0.03966(7) 0.0883(3) 0.0202(7) Uani 1 1 d . . . H86A H 1.0431 0.0494 0.1361 0.024 Uiso 1 1 calc R . . C91 C 0.8208(3) 0.19137(7) -0.1241(3) 0.0204(7) Uani 1 1 d . . . C92 C 0.7984(4) 0.16289(9) -0.1091(4) 0.0467(13) Uani 1 1 d . . . H92A H 0.8541 0.1511 -0.0623 0.056 Uiso 1 1 calc R . . C93 C 0.6946(4) 0.15125(11) -0.1623(5) 0.0647(17) Uani 1 1 d . . . H93A H 0.6808 0.1314 -0.1526 0.078 Uiso 1 1 calc R . . C94 C 0.6118(4) 0.16791(9) -0.2283(3) 0.0383(10) Uani 1 1 d . . . H94A H 0.5407 0.1598 -0.2629 0.046 Uiso 1 1 calc R . . C95 C 0.6327(3) 0.19632(9) -0.2439(3) 0.0316(9) Uani 1 1 d . . . H95A H 0.5759 0.2080 -0.2897 0.038 Uiso 1 1 calc R . . C96 C 0.7364(3) 0.20796(9) -0.1929(3) 0.0337(9) Uani 1 1 d . . . H96A H 0.7505 0.2276 -0.2051 0.040 Uiso 1 1 calc R . . C101 C 0.8986(3) 0.23784(7) 0.0042(3) 0.0217(7) Uani 1 1 d . . . C102 C 0.8790(3) 0.23031(8) 0.0895(3) 0.0286(9) Uani 1 1 d . . . H10A H 0.8981 0.2114 0.1177 0.034 Uiso 1 1 calc R . . C103 C 0.8317(4) 0.25018(9) 0.1334(3) 0.0361(10) Uani 1 1 d . . . H10B H 0.8195 0.2448 0.1916 0.043 Uiso 1 1 calc R . . C104 C 0.8026(4) 0.27759(9) 0.0929(3) 0.0394(10) Uani 1 1 d . . . H10C H 0.7707 0.2912 0.1234 0.047 Uiso 1 1 calc R . . C105 C 0.8198(4) 0.28535(9) 0.0073(3) 0.0388(10) Uani 1 1 d . . . H10D H 0.7995 0.3042 -0.0209 0.047 Uiso 1 1 calc R . . C106 C 0.8673(3) 0.26537(8) -0.0376(3) 0.0297(9) Uani 1 1 d . . . H10E H 0.8780 0.2706 -0.0966 0.036 Uiso 1 1 calc R . . C111 C 0.9879(3) 0.22671(7) -0.1488(3) 0.0222(8) Uani 1 1 d . . . C112 C 0.9521(3) 0.21496(9) -0.2457(3) 0.0303(9) Uani 1 1 d . . . H11B H 0.9020 0.1990 -0.2637 0.036 Uiso 1 1 calc R . . C113 C 0.9896(4) 0.22656(10) -0.3158(3) 0.0394(11) Uani 1 1 d . . . H11C H 0.9643 0.2186 -0.3815 0.047 Uiso 1 1 calc R . . C114 C 1.0634(4) 0.24957(10) -0.2906(3) 0.0370(10) Uani 1 1 d . . . H11D H 1.0893 0.2572 -0.3384 0.044 Uiso 1 1 calc R . . C115 C 1.0991(3) 0.26131(8) -0.1953(3) 0.0302(9) Uani 1 1 d . . . H11E H 1.1495 0.2771 -0.1776 0.036 Uiso 1 1 calc R . . C116 C 1.0616(3) 0.25014(8) -0.1252(3) 0.0256(8) Uani 1 1 d . . . H11F H 1.0864 0.2585 -0.0601 0.031 Uiso 1 1 calc R . . C121 C 1.0550(3) 0.13704(7) -0.1369(3) 0.0214(7) Uani 1 1 d . . . C122 C 1.0543(4) 0.14305(9) -0.2312(3) 0.0318(9) Uani 1 1 d . . . H12B H 1.1065 0.1563 -0.2376 0.038 Uiso 1 1 calc R . . C123 C 0.9779(4) 0.12984(10) -0.3159(3) 0.0400(11) Uani 1 1 d . . . H12C H 0.9782 0.1343 -0.3799 0.048 Uiso 1 1 calc R . . C124 C 0.9015(4) 0.11031(11) -0.3087(3) 0.0404(11) Uani 1 1 d . . . H12D H 0.8487 0.1016 -0.3672 0.048 Uiso 1 1 calc R . . C125 C 0.9030(4) 0.10358(12) -0.2152(3) 0.0493(13) Uani 1 1 d . . . H12E H 0.8517 0.0899 -0.2093 0.059 Uiso 1 1 calc R . . C126 C 0.9789(4) 0.11672(11) -0.1296(3) 0.0414(11) Uani 1 1 d . . . H12F H 0.9792 0.1119 -0.0657 0.050 Uiso 1 1 calc R . . C131 C 1.2086(3) 0.11891(7) 0.0494(2) 0.0176(7) Uani 1 1 d . . . C132 C 1.2304(3) 0.11633(8) 0.1511(3) 0.0213(7) Uani 1 1 d . . . H13B H 1.2183 0.1326 0.1862 0.026 Uiso 1 1 calc R . . C133 C 1.2696(3) 0.09049(8) 0.2022(3) 0.0263(8) Uani 1 1 d . . . H13C H 1.2842 0.0892 0.2717 0.032 Uiso 1 1 calc R . . C134 C 1.2875(3) 0.06640(8) 0.1520(3) 0.0285(9) Uani 1 1 d . . . H13D H 1.3132 0.0486 0.1868 0.034 Uiso 1 1 calc R . . C135 C 1.2676(3) 0.06857(8) 0.0517(3) 0.0293(9) Uani 1 1 d . . . H13E H 1.2804 0.0522 0.0172 0.035 Uiso 1 1 calc R . . C136 C 1.2290(3) 0.09459(8) 0.0003(3) 0.0248(8) Uani 1 1 d . . . H13F H 1.2162 0.0959 -0.0689 0.030 Uiso 1 1 calc R . . C141 C 1.2678(3) 0.16566(7) -0.0532(3) 0.0205(7) Uani 1 1 d . . . C142 C 1.2508(3) 0.19097(8) -0.1115(3) 0.0272(8) Uani 1 1 d . . . H14B H 1.1810 0.2003 -0.1350 0.033 Uiso 1 1 calc R . . C143 C 1.3351(4) 0.20248(9) -0.1353(3) 0.0344(10) Uani 1 1 d . . . H14C H 1.3226 0.2196 -0.1752 0.041 Uiso 1 1 calc R . . C144 C 1.4375(4) 0.18905(10) -0.1010(4) 0.0435(11) Uani 1 1 d . . . H14D H 1.4951 0.1969 -0.1175 0.052 Uiso 1 1 calc R . . C145 C 1.4555(4) 0.16412(10) -0.0424(4) 0.0389(10) Uani 1 1 d . . . H14E H 1.5256 0.1549 -0.0186 0.047 Uiso 1 1 calc R . . C146 C 1.3710(3) 0.15255(9) -0.0183(3) 0.0297(9) Uani 1 1 d . . . H14F H 1.3841 0.1356 0.0222 0.036 Uiso 1 1 calc R . . C1S C 0.1646(4) 0.34058(10) 0.0352(4) 0.0441(11) Uiso 1 1 d . . . H1SA H 0.1547 0.3587 -0.0044 0.053 Uiso 1 1 calc R . . H1SB H 0.1922 0.3459 0.1070 0.053 Uiso 1 1 calc R . . Cl1 Cl 0.03661(11) 0.32249(3) 0.00055(9) 0.0491(3) Uani 1 1 d . . . Cl2 Cl 0.26150(12) 0.31795(4) 0.01389(11) 0.0711(5) Uani 1 1 d . . . C2S C 0.3017(4) 0.12776(11) 0.5345(4) 0.0490(12) Uiso 1 1 d . . . H2SA H 0.3152 0.1066 0.5461 0.059 Uiso 1 1 calc R . . H2SB H 0.3722 0.1372 0.5423 0.059 Uiso 1 1 calc R . . Cl3 Cl 0.25562(16) 0.14206(3) 0.62410(13) 0.0715(5) Uani 1 1 d . . . Cl4 Cl 0.20404(11) 0.13354(3) 0.41086(11) 0.0560(3) Uani 1 1 d . . . C3SA C 0.9824(13) 0.1925(3) 0.4281(10) 0.071(4) Uiso 0.50 1 d P A 1 H3SA H 0.9442 0.1848 0.4637 0.085 Uiso 0.50 1 d P B 1 H3SB H 1.0664 0.1878 0.4765 0.085 Uiso 0.50 1 d P C 1 Cl5A Cl 0.9761(8) 0.23202(12) 0.4286(4) 0.0318(13) Uiso 0.25 1 d P A 1 Cl5B Cl 0.9310(8) 0.22815(17) 0.4181(6) 0.072(2) Uiso 0.25 1 d P A 1 Cl6A Cl 0.95352(18) 0.17906(4) 0.31331(15) 0.0678(5) Uiso 0.80 1 d P A 1 C3SB C 1.0293(10) 0.1982(2) 0.4280(8) 0.048(3) Uiso 0.50 1 d P D 2 H3SC H 1.0412 0.1897 0.4900 0.058 Uiso 0.50 1 d P E 2 H3SD H 1.0991 0.1944 0.4157 0.058 Uiso 0.50 1 d P F 2 Cl5C Cl 1.0139(7) 0.23518(13) 0.4314(5) 0.0384(15) Uiso 0.25 1 d P D 2 Cl5D Cl 1.0399(8) 0.2379(2) 0.4127(7) 0.086(3) Uiso 0.25 1 d P D 2 Cl6B Cl 0.9086(6) 0.18424(16) 0.3402(5) 0.0582(17) Uiso 0.20 1 d P D 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 0.01494(14) 0.01459(12) 0.01205(12) 0.00121(10) 0.00476(10) -0.00100(10) Ru2 0.02006(15) 0.01197(12) 0.01597(13) 0.00014(10) 0.00768(11) -0.00088(10) F1 0.0344(14) 0.0303(12) 0.0374(13) -0.0132(10) 0.0119(11) -0.0009(10) F2 0.0309(13) 0.0393(13) 0.0288(12) 0.0016(10) 0.0159(10) -0.0007(10) F3 0.0342(14) 0.0405(13) 0.0277(12) 0.0087(10) 0.0111(10) 0.0055(11) F4 0.0296(13) 0.0494(15) 0.0379(13) -0.0029(11) 0.0191(11) -0.0045(11) F5 0.0328(14) 0.0505(15) 0.0240(12) 0.0009(10) 0.0042(10) 0.0039(11) F6 0.0442(16) 0.0327(13) 0.0487(15) -0.0140(11) 0.0216(13) -0.0068(11) N1 0.0168(17) 0.0195(15) 0.0171(15) -0.0021(12) 0.0040(13) -0.0008(12) N1A 0.0266(19) 0.0163(15) 0.0197(16) 0.0003(12) 0.0108(14) 0.0020(13) P1 0.0162(4) 0.0133(4) 0.0135(4) 0.0004(3) 0.0059(3) 0.0006(3) P2 0.0155(4) 0.0144(4) 0.0159(4) 0.0021(3) 0.0064(3) 0.0003(3) P3 0.0215(5) 0.0138(4) 0.0187(4) 0.0004(3) 0.0086(4) 0.0004(3) P4 0.0192(5) 0.0147(4) 0.0152(4) 0.0008(3) 0.0072(4) 0.0002(3) P5 0.0238(5) 0.0261(5) 0.0195(5) -0.0038(4) 0.0088(4) -0.0012(4) C2 0.022(2) 0.0220(17) 0.0199(17) 0.0004(14) 0.0093(15) -0.0007(14) C3 0.027(2) 0.0214(18) 0.0219(18) 0.0000(14) 0.0115(16) 0.0008(15) C4 0.0266(19) 0.0163(15) 0.0197(16) 0.0003(12) 0.0108(14) 0.0020(13) C4A 0.0168(17) 0.0195(15) 0.0171(15) -0.0021(12) 0.0040(13) -0.0008(12) C11 0.040(2) 0.028(2) 0.0170(18) -0.0017(15) 0.0022(17) -0.0045(17) C12 0.038(2) 0.0261(19) 0.0198(18) -0.0095(15) 0.0105(17) -0.0057(17) C13 0.030(2) 0.0163(17) 0.0240(19) -0.0046(14) 0.0057(16) -0.0040(15) C14 0.022(2) 0.0258(19) 0.029(2) -0.0041(15) 0.0092(17) -0.0092(15) C15 0.022(2) 0.029(2) 0.028(2) -0.0086(16) -0.0008(16) 0.0014(16) C21 0.034(2) 0.045(2) 0.0125(17) -0.0063(16) 0.0045(16) 0.0110(19) C22 0.049(3) 0.0253(19) 0.0132(17) -0.0061(14) 0.0049(17) -0.0081(18) C23 0.022(2) 0.042(2) 0.0163(17) -0.0061(15) 0.0042(15) -0.0083(17) C24 0.032(2) 0.030(2) 0.0098(16) 0.0028(14) 0.0017(15) 0.0014(16) C25 0.028(2) 0.043(2) 0.0125(17) -0.0004(15) 0.0088(16) -0.0082(17) C31 0.0114(17) 0.0205(16) 0.0165(16) 0.0020(13) 0.0033(13) -0.0002(13) C32 0.024(2) 0.0188(17) 0.0177(17) 0.0009(13) 0.0083(15) -0.0008(14) C33 0.029(2) 0.0214(18) 0.0216(18) -0.0030(14) 0.0058(16) -0.0081(15) C34 0.022(2) 0.0199(17) 0.0252(19) 0.0051(14) 0.0058(16) -0.0052(14) C35 0.0198(19) 0.0258(18) 0.0190(17) 0.0048(14) 0.0088(15) 0.0025(15) C36 0.0158(18) 0.0242(17) 0.0166(17) 0.0006(13) 0.0066(14) 0.0010(14) C41 0.0185(18) 0.0191(16) 0.0145(16) -0.0018(13) 0.0026(14) 0.0032(13) C42 0.0192(19) 0.0188(17) 0.0272(19) -0.0028(14) 0.0080(16) -0.0016(14) C43 0.023(2) 0.030(2) 0.033(2) -0.0058(16) 0.0127(17) 0.0024(16) C44 0.027(2) 0.0182(17) 0.036(2) -0.0058(15) 0.0086(18) 0.0060(15) C45 0.032(2) 0.0159(17) 0.041(2) -0.0009(16) 0.0138(19) -0.0030(16) C46 0.028(2) 0.0182(17) 0.032(2) 0.0006(15) 0.0159(17) 0.0018(15) C51 0.0193(18) 0.0101(14) 0.0150(16) -0.0001(12) 0.0058(14) -0.0007(12) C52 0.021(2) 0.0250(18) 0.0187(17) 0.0001(14) 0.0074(15) 0.0011(14) C53 0.022(2) 0.0257(19) 0.0211(18) 0.0018(14) 0.0026(16) 0.0034(15) C54 0.034(2) 0.0231(18) 0.0145(17) 0.0003(14) 0.0061(16) 0.0001(16) C55 0.030(2) 0.0196(17) 0.0173(17) 0.0016(13) 0.0118(16) 0.0000(15) C56 0.0189(18) 0.0141(15) 0.0189(17) 0.0020(12) 0.0069(14) 0.0021(13) C61 0.0161(18) 0.0151(16) 0.0192(17) 0.0053(13) 0.0039(14) 0.0011(13) C62 0.0161(18) 0.0194(17) 0.0216(18) 0.0051(13) 0.0033(15) 0.0019(13) C63 0.021(2) 0.031(2) 0.026(2) 0.0110(16) 0.0068(16) -0.0014(16) C64 0.031(2) 0.0181(17) 0.0255(19) 0.0076(14) -0.0007(17) -0.0114(15) C65 0.043(3) 0.0164(17) 0.0219(19) -0.0020(14) 0.0033(18) -0.0040(16) C66 0.025(2) 0.0231(18) 0.0199(18) 0.0006(14) 0.0068(15) 0.0015(15) C71 0.0172(18) 0.0233(17) 0.0154(16) 0.0019(13) 0.0079(14) 0.0040(14) C72 0.021(2) 0.0256(18) 0.0234(18) 0.0072(14) 0.0123(16) 0.0060(15) C73 0.026(2) 0.033(2) 0.031(2) 0.0159(16) 0.0159(17) 0.0126(17) C74 0.015(2) 0.055(3) 0.025(2) 0.0198(18) 0.0092(16) 0.0080(18) C75 0.020(2) 0.042(2) 0.025(2) 0.0105(17) 0.0062(16) -0.0063(17) C76 0.020(2) 0.0277(19) 0.0232(18) 0.0059(15) 0.0064(15) 0.0016(15) C81 0.0208(19) 0.0132(15) 0.0193(17) 0.0041(12) 0.0097(15) 0.0060(13) C82 0.0211(19) 0.0171(16) 0.0228(18) 0.0008(13) 0.0089(15) 0.0020(14) C83 0.030(2) 0.0191(17) 0.0227(18) -0.0017(14) 0.0068(16) 0.0040(15) C84 0.038(2) 0.031(2) 0.0176(18) 0.0023(15) 0.0126(17) 0.0070(17) C85 0.032(2) 0.029(2) 0.027(2) 0.0075(15) 0.0195(18) 0.0078(16) C86 0.0182(19) 0.0199(17) 0.0232(18) 0.0003(14) 0.0087(15) 0.0019(14) C91 0.0214(19) 0.0198(17) 0.0229(18) -0.0005(14) 0.0115(15) -0.0014(14) C92 0.034(3) 0.021(2) 0.064(3) 0.014(2) -0.004(2) -0.0028(18) C93 0.042(3) 0.028(2) 0.096(4) 0.014(3) -0.004(3) -0.013(2) C94 0.024(2) 0.038(2) 0.047(3) -0.005(2) 0.008(2) -0.0060(18) C95 0.026(2) 0.036(2) 0.029(2) 0.0024(17) 0.0063(17) 0.0054(17) C96 0.028(2) 0.033(2) 0.034(2) 0.0093(17) 0.0062(18) -0.0012(17) C101 0.021(2) 0.0203(17) 0.0237(18) -0.0019(14) 0.0080(15) 0.0008(14) C102 0.034(2) 0.0246(19) 0.030(2) 0.0043(15) 0.0148(18) 0.0062(16) C103 0.041(3) 0.040(2) 0.032(2) 0.0011(18) 0.020(2) 0.011(2) C104 0.049(3) 0.035(2) 0.039(2) -0.0052(19) 0.023(2) 0.012(2) C105 0.047(3) 0.024(2) 0.051(3) 0.0031(18) 0.025(2) 0.0132(19) C106 0.039(2) 0.0212(18) 0.034(2) 0.0059(16) 0.0193(19) 0.0070(17) C111 0.026(2) 0.0187(17) 0.0219(18) 0.0018(14) 0.0092(16) 0.0037(14) C112 0.033(2) 0.033(2) 0.027(2) -0.0026(16) 0.0148(18) -0.0082(17) C113 0.044(3) 0.053(3) 0.026(2) -0.0062(19) 0.019(2) -0.008(2) C114 0.040(3) 0.043(2) 0.036(2) 0.0112(19) 0.023(2) 0.003(2) C115 0.035(2) 0.0214(18) 0.037(2) 0.0083(16) 0.0170(19) 0.0000(16) C116 0.032(2) 0.0176(17) 0.028(2) 0.0049(14) 0.0120(17) 0.0028(15) C121 0.022(2) 0.0209(17) 0.0192(17) -0.0014(13) 0.0064(15) 0.0054(14) C122 0.045(3) 0.029(2) 0.0212(19) -0.0012(15) 0.0133(18) -0.0025(18) C123 0.056(3) 0.041(2) 0.0172(19) -0.0028(17) 0.008(2) 0.005(2) C124 0.027(2) 0.058(3) 0.027(2) -0.019(2) 0.0007(18) -0.001(2) C125 0.036(3) 0.073(3) 0.040(3) -0.021(2) 0.016(2) -0.025(2) C126 0.034(3) 0.069(3) 0.024(2) -0.015(2) 0.0152(19) -0.020(2) C131 0.0156(18) 0.0142(15) 0.0212(17) 0.0003(13) 0.0053(14) -0.0015(13) C132 0.022(2) 0.0188(17) 0.0223(18) 0.0012(14) 0.0076(15) -0.0003(14) C133 0.023(2) 0.0259(19) 0.0254(19) 0.0075(15) 0.0049(16) -0.0005(15) C134 0.023(2) 0.0175(18) 0.039(2) 0.0079(16) 0.0062(17) 0.0024(15) C135 0.029(2) 0.0158(17) 0.044(2) -0.0039(16) 0.0153(19) 0.0011(15) C136 0.029(2) 0.0223(18) 0.0240(19) -0.0026(14) 0.0110(16) -0.0002(15) C141 0.025(2) 0.0201(17) 0.0201(17) -0.0023(13) 0.0124(15) -0.0034(14) C142 0.032(2) 0.0249(19) 0.030(2) 0.0041(15) 0.0184(18) 0.0018(16) C143 0.044(3) 0.029(2) 0.038(2) 0.0039(17) 0.025(2) -0.0055(19) C144 0.046(3) 0.046(3) 0.056(3) -0.002(2) 0.038(2) -0.010(2) C145 0.030(2) 0.040(2) 0.055(3) 0.004(2) 0.026(2) 0.0008(19) C146 0.026(2) 0.034(2) 0.033(2) 0.0033(17) 0.0156(18) -0.0018(17) Cl1 0.0649(8) 0.0428(6) 0.0427(6) -0.0071(5) 0.0242(6) -0.0182(6) Cl2 0.0515(8) 0.0829(10) 0.0566(8) -0.0259(7) -0.0031(7) 0.0231(7) Cl3 0.1166(14) 0.0372(7) 0.0878(11) 0.0003(7) 0.0692(11) 0.0021(7) Cl4 0.0522(8) 0.0468(7) 0.0656(8) 0.0129(6) 0.0192(7) -0.0047(6) 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 1.999(3) . ? Ru1 C24 2.238(3) . ? Ru1 C23 2.239(4) . ? Ru1 C22 2.239(4) . ? Ru1 C25 2.250(3) . ? Ru1 C21 2.250(4) . ? Ru1 P1 2.3213(9) . ? Ru1 P2 2.3225(9) . ? Ru2 N1A 2.011(3) . ? Ru2 C15 2.228(4) . ? Ru2 C11 2.229(4) . ? Ru2 C14 2.233(4) . ? Ru2 C12 2.241(3) . ? Ru2 C13 2.241(3) . ? Ru2 P4 2.3250(9) . ? Ru2 P3 2.3262(9) . ? F1 P5 1.598(2) . ? F2 P5 1.609(2) . ? F3 P5 1.612(2) . ? F4 P5 1.611(2) . ? F5 P5 1.601(2) . ? F6 P5 1.604(2) . ? N1 C2 1.198(5) . ? N1A C3 1.192(5) . ? P1 C31 1.832(3) . ? P1 C51 1.841(3) . ? P1 C41 1.850(3) . ? P2 C81 1.839(3) . ? P2 C61 1.839(3) . ? P2 C71 1.856(4) . ? P3 C111 1.835(4) . ? P3 C91 1.840(4) . ? P3 C101 1.845(4) . ? P4 C141 1.839(4) . ? P4 C131 1.839(3) . ? P4 C121 1.840(4) . ? C2 C3 1.359(5) . ? C11 C15 1.415(6) . ? C11 C12 1.432(6) . ? C12 C13 1.424(5) . ? C13 C14 1.417(5) . ? C14 C15 1.420(5) . ? C21 C22 1.403(6) . ? C21 C25 1.431(6) . ? C22 C23 1.425(6) . ? C23 C24 1.414(5) . ? C24 C25 1.403(6) . ? C31 C32 1.398(5) . ? C31 C36 1.407(4) . ? C32 C33 1.399(5) . ? C33 C34 1.386(5) . ? C34 C35 1.391(5) . ? C35 C36 1.380(5) . ? C41 C42 1.390(5) . ? C41 C46 1.398(5) . ? C42 C43 1.389(5) . ? C43 C44 1.377(5) . ? C44 C45 1.388(6) . ? C45 C46 1.388(5) . ? C51 C56 1.396(5) . ? C51 C52 1.408(5) . ? C52 C53 1.382(5) . ? C53 C54 1.393(5) . ? C54 C55 1.382(5) . ? C55 C56 1.398(5) . ? C61 C62 1.393(5) . ? C61 C66 1.408(5) . ? C62 C63 1.388(5) . ? C63 C64 1.383(6) . ? C64 C65 1.388(6) . ? C65 C66 1.392(5) . ? C71 C72 1.401(5) . ? C71 C76 1.401(5) . ? C72 C73 1.390(5) . ? C73 C74 1.375(6) . ? C74 C75 1.384(6) . ? C75 C76 1.386(5) . ? C81 C82 1.394(5) . ? C81 C86 1.403(5) . ? C82 C83 1.388(5) . ? C83 C84 1.395(5) . ? C84 C85 1.384(6) . ? C85 C86 1.395(5) . ? C91 C92 1.375(5) . ? C91 C96 1.396(5) . ? C92 C93 1.388(6) . ? C93 C94 1.370(7) . ? C94 C95 1.369(6) . ? C95 C96 1.383(6) . ? C101 C106 1.392(5) . ? C101 C102 1.401(5) . ? C102 C103 1.389(5) . ? C103 C104 1.378(6) . ? C104 C105 1.391(6) . ? C105 C106 1.404(5) . ? C111 C116 1.399(5) . ? C111 C112 1.401(5) . ? C112 C113 1.397(5) . ? C113 C114 1.385(6) . ? C114 C115 1.382(6) . ? C115 C116 1.389(5) . ? C121 C122 1.388(5) . ? C121 C126 1.403(6) . ? C122 C123 1.387(6) . ? C123 C124 1.382(7) . ? C124 C125 1.382(6) . ? C125 C126 1.390(6) . ? C131 C132 1.391(5) . ? C131 C136 1.405(5) . ? C132 C133 1.386(5) . ? C133 C134 1.392(5) . ? C134 C135 1.377(6) . ? C135 C136 1.394(5) . ? C141 C146 1.390(5) . ? C141 C142 1.402(5) . ? C142 C143 1.389(5) . ? C143 C144 1.388(6) . ? C144 C145 1.388(6) . ? C145 C146 1.395(6) . ? C1S Cl2 1.763(5) . ? C1S Cl1 1.768(5) . ? C2S Cl3 1.760(5) . ? C2S Cl4 1.771(5) . ? C3SA Cl6A 1.672(14) . ? C3SA Cl5B 1.754(16) . ? C3SA Cl5A 1.814(15) . ? Cl5A Cl5B 0.581(9) . ? C3SB Cl5C 1.709(12) . ? C3SB Cl6B 1.727(14) . ? C3SB Cl5D 1.844(14) . ? Cl5C Cl5D 0.528(11) . ? 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 134.12(14) . . ? N1 Ru1 C23 98.80(13) . . ? C24 Ru1 C23 36.81(14) . . ? N1 Ru1 C22 89.78(13) . . ? C24 Ru1 C22 61.52(14) . . ? C23 Ru1 C22 37.12(15) . . ? N1 Ru1 C25 150.96(13) . . ? C24 Ru1 C25 36.45(14) . . ? C23 Ru1 C25 61.35(14) . . ? C22 Ru1 C25 61.47(14) . . ? N1 Ru1 C21 116.06(14) . . ? C24 Ru1 C21 61.26(14) . . ? C23 Ru1 C21 61.34(15) . . ? C22 Ru1 C21 36.43(16) . . ? C25 Ru1 C21 37.08(15) . . ? N1 Ru1 P1 90.84(9) . . ? C24 Ru1 P1 133.58(10) . . ? C23 Ru1 P1 153.38(11) . . ? C22 Ru1 P1 118.94(12) . . ? C25 Ru1 P1 99.37(10) . . ? C21 Ru1 P1 92.13(11) . . ? N1 Ru1 P2 92.83(9) . . ? C24 Ru1 P2 90.69(10) . . ? C23 Ru1 P2 105.00(11) . . ? C22 Ru1 P2 141.74(12) . . ? C25 Ru1 P2 112.00(11) . . ? C21 Ru1 P2 148.85(11) . . ? P1 Ru1 P2 99.20(3) . . ? N1A Ru2 C15 121.44(14) . . ? N1A Ru2 C11 93.62(14) . . ? C15 Ru2 C11 37.02(15) . . ? N1A Ru2 C14 155.79(13) . . ? C15 Ru2 C14 37.12(14) . . ? C11 Ru2 C14 62.21(14) . . ? N1A Ru2 C12 99.86(13) . . ? C15 Ru2 C12 61.99(15) . . ? C11 Ru2 C12 37.37(15) . . ? C14 Ru2 C12 62.22(14) . . ? N1A Ru2 C13 134.18(13) . . ? C15 Ru2 C13 61.50(14) . . ? C11 Ru2 C13 61.87(14) . . ? C14 Ru2 C13 36.91(14) . . ? C12 Ru2 C13 37.06(13) . . ? N1A Ru2 P4 87.74(9) . . ? C15 Ru2 P4 89.09(10) . . ? C11 Ru2 P4 113.60(11) . . ? C14 Ru2 P4 100.42(10) . . ? C12 Ru2 P4 149.87(11) . . ? C13 Ru2 P4 136.49(10) . . ? N1A Ru2 P3 94.57(10) . . ? C15 Ru2 P3 143.17(11) . . ? C11 Ru2 P3 144.96(11) . . ? C14 Ru2 P3 106.05(10) . . ? C12 Ru2 P3 107.59(11) . . ? C13 Ru2 P3 88.66(10) . . ? P4 Ru2 P3 100.73(3) . . ? C2 N1 Ru1 166.9(3) . . ? C3 N1A Ru2 169.8(3) . . ? C31 P1 C51 101.46(15) . . ? C31 P1 C41 106.59(16) . . ? C51 P1 C41 96.99(14) . . ? C31 P1 Ru1 114.95(11) . . ? C51 P1 Ru1 125.77(11) . . ? C41 P1 Ru1 108.52(11) . . ? C81 P2 C61 103.18(15) . . ? C81 P2 C71 101.51(15) . . ? C61 P2 C71 102.37(15) . . ? C81 P2 Ru1 119.37(10) . . ? C61 P2 Ru1 117.79(11) . . ? C71 P2 Ru1 110.21(11) . . ? C111 P3 C91 102.54(16) . . ? C111 P3 C101 105.51(16) . . ? C91 P3 C101 96.53(16) . . ? C111 P3 Ru2 112.79(12) . . ? C91 P3 Ru2 127.22(12) . . ? C101 P3 Ru2 109.52(12) . . ? C141 P4 C131 103.30(16) . . ? C141 P4 C121 104.06(16) . . ? C131 P4 C121 98.90(15) . . ? C141 P4 Ru2 111.40(11) . . ? C131 P4 Ru2 113.60(11) . . ? C121 P4 Ru2 123.21(12) . . ? F1 P5 F5 90.18(13) . . ? F1 P5 F6 179.72(15) . . ? F5 P5 F6 89.89(14) . . ? F1 P5 F2 89.89(13) . . ? F5 P5 F2 90.37(13) . . ? F6 P5 F2 89.83(13) . . ? F1 P5 F4 89.86(13) . . ? F5 P5 F4 90.18(13) . . ? F6 P5 F4 90.42(13) . . ? F2 P5 F4 179.39(14) . . ? F1 P5 F3 89.97(13) . . ? F5 P5 F3 179.82(17) . . ? F6 P5 F3 89.96(14) . . ? F2 P5 F3 89.73(13) . . ? F4 P5 F3 89.72(13) . . ? N1 C2 C3 176.1(4) . . ? N1A C3 C2 176.4(4) . . ? C15 C11 C12 107.9(3) . . ? C15 C11 Ru2 71.5(2) . . ? C12 C11 Ru2 71.8(2) . . ? C13 C12 C11 107.1(3) . . ? C13 C12 Ru2 71.49(19) . . ? C11 C12 Ru2 70.9(2) . . ? C14 C13 C12 108.9(3) . . ? C14 C13 Ru2 71.2(2) . . ? C12 C13 Ru2 71.4(2) . . ? C13 C14 C15 107.3(3) . . ? C13 C14 Ru2 71.9(2) . . ? C15 C14 Ru2 71.2(2) . . ? C11 C15 C14 108.8(4) . . ? C11 C15 Ru2 71.5(2) . . ? C14 C15 Ru2 71.6(2) . . ? C22 C21 C25 108.1(4) . . ? C22 C21 Ru1 71.4(2) . . ? C25 C21 Ru1 71.4(2) . . ? C21 C22 C23 108.1(3) . . ? C21 C22 Ru1 72.2(2) . . ? C23 C22 Ru1 71.4(2) . . ? C24 C23 C22 107.5(4) . . ? C24 C23 Ru1 71.6(2) . . ? C22 C23 Ru1 71.4(2) . . ? C25 C24 C23 108.8(3) . . ? C25 C24 Ru1 72.2(2) . . ? C23 C24 Ru1 71.6(2) . . ? C24 C25 C21 107.6(3) . . ? C24 C25 Ru1 71.3(2) . . ? C21 C25 Ru1 71.5(2) . . ? C32 C31 C36 117.7(3) . . ? C32 C31 P1 120.2(2) . . ? C36 C31 P1 121.7(3) . . ? C31 C32 C33 121.0(3) . . ? C34 C33 C32 120.3(3) . . ? C33 C34 C35 119.1(3) . . ? C36 C35 C34 120.8(3) . . ? C35 C36 C31 121.1(3) . . ? C42 C41 C46 118.8(3) . . ? C42 C41 P1 125.5(3) . . ? C46 C41 P1 115.6(3) . . ? C43 C42 C41 120.4(3) . . ? C44 C43 C42 120.5(4) . . ? C43 C44 C45 119.8(3) . . ? C44 C45 C46 120.0(3) . . ? C45 C46 C41 120.5(3) . . ? C56 C51 C52 118.8(3) . . ? C56 C51 P1 123.8(3) . . ? C52 C51 P1 117.4(2) . . ? C53 C52 C51 120.9(3) . . ? C52 C53 C54 119.8(3) . . ? C55 C54 C53 119.9(3) . . ? C54 C55 C56 120.8(3) . . ? C51 C56 C55 119.7(3) . . ? C62 C61 C66 118.2(3) . . ? C62 C61 P2 120.0(3) . . ? C66 C61 P2 121.8(3) . . ? C63 C62 C61 121.6(3) . . ? C64 C63 C62 119.7(4) . . ? C63 C64 C65 120.0(3) . . ? C64 C65 C66 120.4(3) . . ? C65 C66 C61 120.1(3) . . ? C72 C71 C76 118.2(3) . . ? C72 C71 P2 123.0(3) . . ? C76 C71 P2 118.8(3) . . ? C73 C72 C71 120.5(3) . . ? C74 C73 C72 120.6(4) . . ? C73 C74 C75 119.7(4) . . ? C74 C75 C76 120.5(4) . . ? C75 C76 C71 120.6(3) . . ? C82 C81 C86 118.6(3) . . ? C82 C81 P2 121.5(3) . . ? C86 C81 P2 119.7(3) . . ? C83 C82 C81 120.8(3) . . ? C82 C83 C84 120.4(4) . . ? C85 C84 C83 119.2(3) . . ? C84 C85 C86 120.8(3) . . ? C85 C86 C81 120.2(3) . . ? C92 C91 C96 118.0(4) . . ? C92 C91 P3 122.5(3) . . ? C96 C91 P3 119.3(3) . . ? C91 C92 C93 120.3(4) . . ? C94 C93 C92 121.1(4) . . ? C95 C94 C93 119.4(4) . . ? C94 C95 C96 120.0(4) . . ? C95 C96 C91 121.2(4) . . ? C106 C101 C102 118.8(3) . . ? C106 C101 P3 124.5(3) . . ? C102 C101 P3 116.4(3) . . ? C103 C102 C101 120.7(4) . . ? C104 C103 C102 120.3(4) . . ? C103 C104 C105 119.8(4) . . ? C104 C105 C106 120.2(4) . . ? C101 C106 C105 120.1(4) . . ? C116 C111 C112 118.2(3) . . ? C116 C111 P3 120.7(3) . . ? C112 C111 P3 120.7(3) . . ? C113 C112 C111 120.3(4) . . ? C114 C113 C112 120.7(4) . . ? C115 C114 C113 119.4(4) . . ? C114 C115 C116 120.5(4) . . ? C115 C116 C111 121.0(4) . . ? C122 C121 C126 118.3(3) . . ? C122 C121 P4 123.9(3) . . ? C126 C121 P4 117.7(3) . . ? C123 C122 C121 120.5(4) . . ? C124 C123 C122 121.0(4) . . ? C123 C124 C125 119.1(4) . . ? C124 C125 C126 120.4(4) . . ? C125 C126 C121 120.5(4) . . ? C132 C131 C136 117.8(3) . . ? C132 C131 P4 121.7(3) . . ? C136 C131 P4 120.5(3) . . ? C133 C132 C131 121.2(3) . . ? C132 C133 C134 120.3(3) . . ? C135 C134 C133 119.5(3) . . ? C134 C135 C136 120.3(3) . . ? C135 C136 C131 120.8(3) . . ? C146 C141 C142 118.8(3) . . ? C146 C141 P4 123.2(3) . . ? C142 C141 P4 117.9(3) . . ? C143 C142 C141 120.6(4) . . ? C144 C143 C142 120.2(4) . . ? C143 C144 C145 119.7(4) . . ? C144 C145 C146 120.2(4) . . ? C141 C146 C145 120.5(4) . . ? Cl2 C1S Cl1 110.5(3) . . ? Cl3 C2S Cl4 111.5(3) . . ? Cl6A C3SA Cl5B 109.4(8) . . ? Cl6A C3SA Cl5A 112.4(8) . . ? Cl5B C3SA Cl5A 18.7(3) . . ? Cl5B Cl5A C3SA 74.8(12) . . ? Cl5A Cl5B C3SA 86.6(12) . . ? Cl5C C3SB Cl6B 107.7(7) . . ? Cl5C C3SB Cl5D 16.5(4) . . ? Cl6B C3SB Cl5D 111.7(7) . . ? Cl5D Cl5C C3SB 96.3(15) . . ? Cl5C Cl5D C3SB 67.1(14) . . ? #===END data_9 _database_code_CSD 211649 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H36 Cl3 F6 N2 P3 Ru' _chemical_formula_weight 1019.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.0332(4) _cell_length_b 20.3162(9) _cell_length_c 20.6003(9) _cell_angle_alpha 90.00 _cell_angle_beta 101.213(2) _cell_angle_gamma 90.00 _cell_volume 4118.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 3341 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 30.03 _exptl_crystal_description prism _exptl_crystal_colour 'dark green' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.643 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2056 _exptl_absorpt_coefficient_mu 0.757 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.8634 _exptl_absorpt_correction_T_max 0.9419 _exptl_absorpt_process_details 'XPREP in SHELXTL-NT (Bruker, 1998c)' _diffrn_ambient_temperature 120(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 SMART-6K CCD Difractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 35233 _diffrn_reflns_av_R_equivalents 0.0709 _diffrn_reflns_av_sigmaI/netI 0.0823 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 29.00 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 29.00 _diffrn_measured_fraction_theta_full 0.999 _reflns_number_total 10935 _reflns_number_gt 6886 _reflns_threshold_expression >2sigma(I) _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. The PF6 anion is severely disordered. One of the Ph groups is also disordered over 2 positions which were refined with equal SOF. ; _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^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10935 _refine_ls_number_parameters 547 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.1195 _refine_ls_R_factor_gt 0.0793 _refine_ls_wR_factor_ref 0.2672 _refine_ls_wR_factor_gt 0.2430 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.057 _refine_ls_shift/su_max 0.041 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 1.091 _refine_diff_density_min -2.334 _refine_diff_density_rms 0.193 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 -0.39632(5) 0.69111(2) -0.35667(2) 0.02522(16) Uani 1 1 d . . . P1 P -0.17354(16) 0.67182(7) -0.30035(7) 0.0266(3) Uani 1 1 d . A . P2 P -0.33594(15) 0.76463(7) -0.43481(7) 0.0251(3) Uani 1 1 d . . . N1 N -0.3946(5) 0.6140(2) -0.4149(2) 0.0237(9) Uani 1 1 d . . . N2 N -0.2469(6) 0.4227(3) -0.4850(3) 0.0415(14) Uani 1 1 d . . . C1 C -0.4099(5) 0.5659(3) -0.4449(3) 0.0224(11) Uani 1 1 d . . . C2 C -0.4354(5) 0.5073(3) -0.4822(3) 0.0219(10) Uani 1 1 d . . . C3 C -0.3270(6) 0.4615(3) -0.4819(3) 0.0268(11) Uani 1 1 d . . . C4 C -0.5054(7) 0.7598(3) -0.3006(3) 0.0368(15) Uani 1 1 d . . . H4A H -0.4783 0.8062 -0.2886 0.044 Uiso 1 1 calc R . . C5 C -0.4664(7) 0.7040(3) -0.2606(4) 0.0404(16) Uani 1 1 d . . . H5A H -0.4066 0.7044 -0.2156 0.049 Uiso 1 1 calc R . . C6 C -0.5314(9) 0.6484(4) -0.2929(4) 0.052(2) Uani 1 1 d . . . H6A H -0.5275 0.6025 -0.2750 0.062 Uiso 1 1 calc R . . C7 C -0.6135(8) 0.6707(4) -0.3534(5) 0.058(3) Uani 1 1 d . . . H7A H -0.6767 0.6428 -0.3856 0.070 Uiso 1 1 calc R . . C8 C -0.5963(7) 0.7397(4) -0.3584(4) 0.0402(16) Uani 1 1 d . . . H8A H -0.6458 0.7691 -0.3940 0.048 Uiso 1 1 calc R . . C9 C -0.0664(6) 0.7451(3) -0.2784(3) 0.0277(12) Uani 1 1 d . . . C10 C 0.0725(6) 0.7464(3) -0.2790(3) 0.0300(12) Uani 1 1 d . . . H10A H 0.1144 0.7090 -0.2940 0.036 Uiso 1 1 calc R . . C11 C 0.1496(7) 0.8014(3) -0.2579(3) 0.0361(14) Uani 1 1 d . . . H11A H 0.2445 0.8014 -0.2574 0.043 Uiso 1 1 calc R . . C12 C 0.0883(7) 0.8564(3) -0.2375(3) 0.0367(14) Uani 1 1 d . . . H12A H 0.1416 0.8942 -0.2232 0.044 Uiso 1 1 calc R . . C13 C -0.0508(6) 0.8572(3) -0.2376(3) 0.0321(13) Uani 1 1 d . . . H13A H -0.0930 0.8952 -0.2239 0.038 Uiso 1 1 calc R . . C14 C -0.1260(6) 0.8009(3) -0.2583(3) 0.0305(12) Uani 1 1 d . . . H14A H -0.2208 0.8008 -0.2586 0.037 Uiso 1 1 calc R . . C15 C -0.0639(6) 0.6119(3) -0.3312(3) 0.0258(11) Uani 1 1 d . . . C16 C 0.0399(7) 0.5809(3) -0.2861(3) 0.0352(14) Uani 1 1 d . . . H16A H 0.0491 0.5894 -0.2401 0.042 Uiso 1 1 calc R . . C17 C 0.1297(8) 0.5379(3) -0.3080(3) 0.0397(15) Uani 1 1 d . . . H17A H 0.2019 0.5187 -0.2771 0.048 Uiso 1 1 calc R . . C18 C 0.1143(7) 0.5228(3) -0.3746(3) 0.0359(14) Uani 1 1 d . . . H18A H 0.1750 0.4932 -0.3897 0.043 Uiso 1 1 calc R . . C19 C 0.0077(7) 0.5521(3) -0.4193(3) 0.0337(13) Uani 1 1 d . . . H19A H -0.0054 0.5417 -0.4651 0.040 Uiso 1 1 calc R . . C20 C -0.0791(6) 0.5962(3) -0.3969(3) 0.0288(12) Uani 1 1 d . . . H20A H -0.1505 0.6160 -0.4278 0.035 Uiso 1 1 calc R . . C21 C -0.1755(8) 0.6357(3) -0.2195(3) 0.0401(16) Uani 1 1 d . . . C22 C -0.0949(16) 0.6683(7) -0.1574(7) 0.035(3) Uiso 0.50 1 d P A 1 H22A H -0.0486 0.7087 -0.1601 0.042 Uiso 0.50 1 calc PR A 1 C23 C -0.0909(17) 0.6371(8) -0.0959(8) 0.046(3) Uiso 0.50 1 d P A 1 H23A H -0.0455 0.6576 -0.0564 0.055 Uiso 0.50 1 calc PR A 1 C24 C -0.1497(16) 0.5798(7) -0.0933(8) 0.041(3) Uiso 0.50 1 d P A 1 H24A H -0.1397 0.5585 -0.0516 0.049 Uiso 0.50 1 calc PR A 1 C22' C -0.1616(16) 0.6672(7) -0.1635(7) 0.035(3) Uiso 0.50 1 d P A 2 H22B H -0.1411 0.7128 -0.1625 0.043 Uiso 0.50 1 calc PR A 2 C23' C -0.1761(16) 0.6356(7) -0.1037(7) 0.044(3) Uiso 0.50 1 d P A 2 H23B H -0.1544 0.6586 -0.0629 0.052 Uiso 0.50 1 calc PR A 2 C24' C -0.2203(16) 0.5733(7) -0.1048(7) 0.038(3) Uiso 0.50 1 d P A 2 H24B H -0.2359 0.5529 -0.0655 0.046 Uiso 0.50 1 calc PR A 2 C25 C -0.2409(10) 0.5421(4) -0.1590(4) 0.063(2) Uani 1 1 d . . . H25A H -0.2931 0.5036 -0.1560 0.076 Uiso 1 1 calc R A 1 C26 C -0.2334(8) 0.5726(4) -0.2189(4) 0.0439(16) Uani 1 1 d . A . H26A H -0.2674 0.5506 -0.2594 0.053 Uiso 1 1 calc R . . C27 C -0.2844(6) 0.8488(3) -0.4077(3) 0.0287(12) Uani 1 1 d . . . C28 C -0.1635(7) 0.8784(3) -0.4180(3) 0.0400(15) Uani 1 1 d . . . H28A H -0.1011 0.8546 -0.4384 0.048 Uiso 1 1 calc R . . C29 C -0.1366(9) 0.9442(4) -0.3974(4) 0.052(2) Uani 1 1 d . . . H29A H -0.0564 0.9650 -0.4051 0.063 Uiso 1 1 calc R . . C30 C -0.2248(9) 0.9790(4) -0.3662(4) 0.055(2) Uani 1 1 d . . . H30A H -0.2033 1.0225 -0.3509 0.065 Uiso 1 1 calc R . . C31 C -0.3418(9) 0.9503(3) -0.3576(4) 0.0467(18) Uani 1 1 d . . . H31A H -0.4049 0.9747 -0.3382 0.056 Uiso 1 1 calc R . . C32 C -0.3709(8) 0.8842(3) -0.3774(3) 0.0406(16) Uani 1 1 d . . . H32A H -0.4518 0.8642 -0.3695 0.049 Uiso 1 1 calc R . . C33 C -0.4764(6) 0.7815(3) -0.5037(3) 0.0287(12) Uani 1 1 d . . . C34 C -0.4709(7) 0.8381(3) -0.5437(3) 0.0379(14) Uani 1 1 d . . . H34A H -0.3999 0.8693 -0.5313 0.045 Uiso 1 1 calc R . . C35 C -0.5669(8) 0.8481(4) -0.5998(3) 0.0451(17) Uani 1 1 d . . . H35A H -0.5623 0.8860 -0.6262 0.054 Uiso 1 1 calc R . . C36 C -0.6727(8) 0.8021(4) -0.6185(4) 0.0469(18) Uani 1 1 d . . . H36A H -0.7404 0.8096 -0.6569 0.056 Uiso 1 1 calc R . . C37 C -0.6777(6) 0.7468(4) -0.5811(4) 0.0406(16) Uani 1 1 d . . . H37A H -0.7471 0.7151 -0.5946 0.049 Uiso 1 1 calc R . . C38 C -0.5812(6) 0.7367(3) -0.5232(3) 0.0323(13) Uani 1 1 d . . . H38A H -0.5873 0.6988 -0.4970 0.039 Uiso 1 1 calc R . . C39 C -0.2098(6) 0.7352(3) -0.4802(3) 0.0260(11) Uani 1 1 d . . . C40 C -0.0696(6) 0.7390(3) -0.4542(3) 0.0315(13) Uani 1 1 d . . . H40A H -0.0385 0.7595 -0.4125 0.038 Uiso 1 1 calc R . . C41 C 0.0246(6) 0.7126(3) -0.4893(3) 0.0363(14) Uani 1 1 d . . . H41A H 0.1191 0.7163 -0.4718 0.044 Uiso 1 1 calc R . . C42 C -0.0193(7) 0.6812(3) -0.5495(3) 0.0360(14) Uani 1 1 d . . . H42A H 0.0445 0.6638 -0.5735 0.043 Uiso 1 1 calc R . . C43 C -0.1580(6) 0.6754(3) -0.5741(3) 0.0305(13) Uani 1 1 d . . . H43A H -0.1888 0.6528 -0.6147 0.037 Uiso 1 1 calc R . . C44 C -0.2527(6) 0.7024(3) -0.5402(3) 0.0271(12) Uani 1 1 d . . . H44A H -0.3471 0.6984 -0.5580 0.032 Uiso 1 1 calc R . . Cl1 Cl 0.3609(3) 0.53591(16) 0.02195(18) 0.0937(9) Uani 1 1 d . . . Cl2 Cl 0.2265(4) 0.62171(17) 0.10188(17) 0.1052(11) Uani 1 1 d . . . Cl3 Cl 0.1066(4) 0.5992(2) -0.03421(18) 0.1076(11) Uani 1 1 d . . . C1W C 0.2537(14) 0.6049(6) 0.0228(6) 0.087(3) Uani 1 1 d . . . H1WA H 0.3039 0.6436 0.0095 0.105 Uiso 1 1 calc R . . P3A P 0.5032(6) 0.5781(3) 0.3186(3) 0.027(2) Uiso 0.50 1 d PD B 1 F1A F 0.6290(9) 0.6117(5) 0.2931(5) 0.033(2) Uiso 0.50 1 d PD B 1 F2A F 0.6018(10) 0.5553(6) 0.3858(5) 0.033(3) Uiso 0.40 1 d PD B 1 F3A F 0.5442(11) 0.5033(4) 0.3061(6) 0.036(3) Uiso 0.40 1 d PD B 1 F4A F 0.3743(8) 0.5357(5) 0.3353(5) 0.034(2) Uiso 0.50 1 d PD B 1 F5A F 0.4113(13) 0.5929(8) 0.2467(5) 0.023(3) Uiso 0.40 1 d PD B 1 F6A F 0.4771(13) 0.6544(5) 0.3327(6) 0.039(3) Uiso 0.40 1 d PD B 1 P3B P 0.5043(6) 0.5714(3) 0.3171(3) 0.033(3) Uiso 0.50 1 d PD C 2 F1B F 0.6438(9) 0.5949(5) 0.2966(5) 0.035(3) Uiso 0.50 1 d PD C 2 F2B F 0.5902(10) 0.5745(5) 0.3930(4) 0.024(2) Uiso 0.40 1 d PD C 2 F3B F 0.5428(12) 0.5044(5) 0.2836(6) 0.035(3) Uiso 0.40 1 d PD C 2 F4B F 0.3688(9) 0.5543(6) 0.3450(5) 0.046(3) Uiso 0.50 1 d PD C 2 F5B F 0.4192(16) 0.5814(8) 0.2431(6) 0.040(6) Uiso 0.40 1 d PD C 2 F6B F 0.4586(14) 0.6424(5) 0.3424(7) 0.043(4) Uiso 0.40 1 d PD C 2 F2C F 0.578(3) 0.5040(13) 0.3591(13) 0.063(6) Uiso 0.20 1 d P D 3 F6C F 0.521(3) 0.6051(16) 0.3874(15) 0.079(8) Uiso 0.20 1 d P E 3 F3C F 0.478(3) 0.5157(12) 0.2550(13) 0.057(6) Uiso 0.20 1 d P F 3 F5C F 0.410(3) 0.6155(15) 0.2687(16) 0.069(8) Uiso 0.20 1 d P G 3 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 0.0283(3) 0.0213(2) 0.0299(3) -0.00740(17) 0.01516(18) -0.00442(17) P1 0.0330(8) 0.0246(7) 0.0254(7) -0.0053(5) 0.0132(6) -0.0007(6) P2 0.0271(7) 0.0236(7) 0.0268(7) -0.0058(5) 0.0105(6) -0.0055(6) N1 0.025(2) 0.025(2) 0.024(2) -0.0013(18) 0.0101(18) -0.0021(18) N2 0.036(3) 0.034(3) 0.055(4) -0.003(3) 0.011(3) 0.010(2) C1 0.021(3) 0.022(3) 0.026(3) -0.001(2) 0.010(2) -0.001(2) C2 0.026(3) 0.019(2) 0.023(3) 0.0007(19) 0.010(2) -0.001(2) C3 0.026(3) 0.025(3) 0.030(3) -0.002(2) 0.007(2) -0.001(2) C4 0.040(4) 0.033(3) 0.046(4) -0.013(3) 0.029(3) 0.002(3) C5 0.044(4) 0.044(4) 0.042(4) -0.005(3) 0.029(3) 0.001(3) C6 0.068(5) 0.034(4) 0.070(5) -0.001(3) 0.052(5) -0.001(3) C7 0.043(4) 0.067(5) 0.078(6) -0.045(5) 0.041(4) -0.030(4) C8 0.029(3) 0.046(4) 0.051(4) -0.013(3) 0.021(3) 0.003(3) C9 0.030(3) 0.028(3) 0.024(3) -0.004(2) 0.004(2) 0.000(2) C10 0.031(3) 0.033(3) 0.026(3) -0.005(2) 0.005(2) 0.004(2) C11 0.026(3) 0.048(4) 0.033(3) -0.001(3) 0.003(2) 0.000(3) C12 0.037(3) 0.039(4) 0.031(3) -0.006(3) 0.001(3) -0.007(3) C13 0.038(3) 0.030(3) 0.027(3) -0.008(2) 0.005(2) 0.001(3) C14 0.031(3) 0.034(3) 0.027(3) -0.004(2) 0.008(2) -0.001(2) C15 0.028(3) 0.021(3) 0.032(3) -0.002(2) 0.014(2) 0.000(2) C16 0.046(4) 0.033(3) 0.030(3) -0.001(2) 0.016(3) 0.006(3) C17 0.052(4) 0.030(3) 0.040(4) 0.004(3) 0.016(3) 0.009(3) C18 0.042(4) 0.026(3) 0.043(4) 0.003(3) 0.018(3) 0.008(3) C19 0.039(3) 0.029(3) 0.036(3) -0.010(2) 0.016(3) -0.001(3) C20 0.029(3) 0.029(3) 0.030(3) -0.006(2) 0.009(2) -0.001(2) C21 0.058(4) 0.043(4) 0.024(3) 0.001(3) 0.019(3) 0.013(3) C25 0.084(6) 0.060(5) 0.060(5) 0.018(4) 0.047(5) 0.018(5) C26 0.046(4) 0.050(4) 0.041(4) 0.007(3) 0.021(3) 0.002(3) C27 0.041(3) 0.024(3) 0.022(3) -0.004(2) 0.008(2) -0.009(2) C28 0.048(4) 0.043(4) 0.033(3) -0.007(3) 0.017(3) -0.017(3) C29 0.067(5) 0.043(4) 0.054(5) -0.014(3) 0.028(4) -0.031(4) C30 0.086(6) 0.033(4) 0.049(4) -0.016(3) 0.024(4) -0.025(4) C31 0.073(5) 0.029(3) 0.046(4) -0.014(3) 0.030(4) -0.014(3) C32 0.057(4) 0.026(3) 0.044(4) -0.006(3) 0.023(3) -0.012(3) C33 0.026(3) 0.024(3) 0.037(3) -0.013(2) 0.010(2) 0.000(2) C34 0.043(4) 0.036(3) 0.033(3) -0.004(3) 0.005(3) -0.008(3) C35 0.062(5) 0.039(4) 0.031(3) 0.001(3) 0.004(3) 0.005(3) C36 0.043(4) 0.060(5) 0.035(4) -0.012(3) 0.000(3) 0.006(3) C37 0.024(3) 0.049(4) 0.048(4) -0.016(3) 0.004(3) -0.002(3) C38 0.028(3) 0.033(3) 0.038(3) -0.009(3) 0.013(2) -0.002(2) C39 0.028(3) 0.027(3) 0.024(3) 0.001(2) 0.008(2) -0.002(2) C40 0.029(3) 0.042(3) 0.025(3) -0.001(2) 0.008(2) -0.007(3) C41 0.024(3) 0.051(4) 0.034(3) 0.008(3) 0.006(2) -0.001(3) C42 0.031(3) 0.048(4) 0.032(3) 0.007(3) 0.014(3) 0.005(3) C43 0.030(3) 0.036(3) 0.028(3) -0.002(2) 0.012(2) 0.000(2) C44 0.022(3) 0.030(3) 0.031(3) -0.005(2) 0.008(2) -0.002(2) Cl1 0.089(2) 0.088(2) 0.108(2) 0.0053(17) 0.0272(17) 0.0038(16) Cl2 0.135(3) 0.095(2) 0.096(2) -0.0043(18) 0.046(2) -0.022(2) Cl3 0.086(2) 0.126(3) 0.107(3) -0.024(2) 0.0104(18) 0.004(2) C1W 0.122(10) 0.068(7) 0.071(7) 0.001(5) 0.019(7) -0.017(7) 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 1.976(5) . ? Ru1 C4 2.229(6) . ? Ru1 C8 2.230(6) . ? Ru1 C7 2.231(7) . ? Ru1 C6 2.239(7) . ? Ru1 C5 2.242(6) . ? Ru1 P1 2.3424(17) . ? Ru1 P2 2.3597(15) . ? P1 C21 1.825(7) . ? P1 C15 1.836(6) . ? P1 C9 1.841(6) . ? P2 C39 1.815(6) . ? P2 C33 1.827(6) . ? P2 C27 1.841(6) . ? N1 C1 1.151(7) . ? N2 C3 1.135(8) . ? C1 C2 1.411(7) . ? C2 C2 1.393(11) 3_464 ? C2 C3 1.432(8) . ? C4 C8 1.411(9) . ? C4 C5 1.411(10) . ? C5 C6 1.407(11) . ? C6 C7 1.429(13) . ? C7 C8 1.418(11) . ? C9 C14 1.382(8) . ? C9 C10 1.396(8) . ? C10 C11 1.380(9) . ? C11 C12 1.379(9) . ? C12 C13 1.395(9) . ? C13 C14 1.391(8) . ? C15 C20 1.369(8) . ? C15 C16 1.404(9) . ? C16 C17 1.392(9) . ? C17 C18 1.384(10) . ? C18 C19 1.401(9) . ? C19 C20 1.390(8) . ? C21 C22' 1.303(15) . ? C21 C26 1.408(10) . ? C21 C22 1.525(16) . ? C22 C23 1.41(2) . ? C23 C24 1.31(2) . ? C24 C25 1.665(18) . ? C22' C23' 1.42(2) . ? C23' C24' 1.34(2) . ? C24' C25 1.265(16) . ? C25 C26 1.394(10) . ? C27 C32 1.369(9) . ? C27 C28 1.407(9) . ? C28 C29 1.413(9) . ? C29 C30 1.385(12) . ? C30 C31 1.352(11) . ? C31 C32 1.417(9) . ? C33 C38 1.389(8) . ? C33 C34 1.423(9) . ? C34 C35 1.368(9) . ? C35 C36 1.410(11) . ? C36 C37 1.369(11) . ? C37 C38 1.397(9) . ? C39 C44 1.396(8) . ? C39 C40 1.406(8) . ? C40 C41 1.404(9) . ? C41 C42 1.388(9) . ? C42 C43 1.390(9) . ? C43 C44 1.397(8) . ? Cl1 C1W 1.768(13) . ? Cl2 C1W 1.738(12) . ? Cl3 C1W 1.702(12) . ? P3A F2A 1.607(7) . ? P3A F6A 1.608(7) . ? P3A F1A 1.610(7) . ? P3A F3A 1.609(7) . ? P3A F5A 1.613(7) . ? P3A F4A 1.644(7) . ? P3B F3B 1.607(7) . ? P3B F5B 1.610(8) . ? P3B F4B 1.613(7) . ? P3B F1B 1.612(7) . ? P3B F6B 1.630(8) . ? P3B F2B 1.633(7) . ? 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 C4 150.9(2) . . ? N1 Ru1 C8 117.1(2) . . ? C4 Ru1 C8 36.9(2) . . ? N1 Ru1 C7 89.7(2) . . ? C4 Ru1 C7 61.3(3) . . ? C8 Ru1 C7 37.1(3) . . ? N1 Ru1 C6 97.3(2) . . ? C4 Ru1 C6 61.6(3) . . ? C8 Ru1 C6 62.3(3) . . ? C7 Ru1 C6 37.3(3) . . ? N1 Ru1 C5 132.1(2) . . ? C4 Ru1 C5 36.8(3) . . ? C8 Ru1 C5 61.7(3) . . ? C7 Ru1 C5 61.3(3) . . ? C6 Ru1 C5 36.6(3) . . ? N1 Ru1 P1 92.75(14) . . ? C4 Ru1 P1 111.44(19) . . ? C8 Ru1 P1 148.30(18) . . ? C7 Ru1 P1 142.9(3) . . ? C6 Ru1 P1 105.8(3) . . ? C5 Ru1 P1 90.9(2) . . ? N1 Ru1 P2 93.08(14) . . ? C4 Ru1 P2 100.04(18) . . ? C8 Ru1 P2 93.3(2) . . ? C7 Ru1 P2 121.3(3) . . ? C6 Ru1 P2 155.7(2) . . ? C5 Ru1 P2 133.99(18) . . ? P1 Ru1 P2 95.56(6) . . ? C21 P1 C15 99.4(3) . . ? C21 P1 C9 102.2(3) . . ? C15 P1 C9 105.1(3) . . ? C21 P1 Ru1 109.9(2) . . ? C15 P1 Ru1 121.2(2) . . ? C9 P1 Ru1 116.2(2) . . ? C39 P2 C33 99.9(3) . . ? C39 P2 C27 106.2(3) . . ? C33 P2 C27 101.0(3) . . ? C39 P2 Ru1 116.11(19) . . ? C33 P2 Ru1 112.7(2) . . ? C27 P2 Ru1 118.37(19) . . ? C1 N1 Ru1 169.7(4) . . ? N1 C1 C2 177.3(6) . . ? C2 C2 C1 121.3(6) 3_464 . ? C2 C2 C3 119.4(6) 3_464 . ? C1 C2 C3 119.3(5) . . ? N2 C3 C2 175.3(6) . . ? C8 C4 C5 108.8(6) . . ? C8 C4 Ru1 71.6(3) . . ? C5 C4 Ru1 72.1(3) . . ? C6 C5 C4 108.5(7) . . ? C6 C5 Ru1 71.6(4) . . ? C4 C5 Ru1 71.1(4) . . ? C5 C6 C7 107.0(7) . . ? C5 C6 Ru1 71.8(4) . . ? C7 C6 Ru1 71.1(4) . . ? C8 C7 C6 108.7(7) . . ? C8 C7 Ru1 71.4(4) . . ? C6 C7 Ru1 71.7(4) . . ? C4 C8 C7 107.0(7) . . ? C4 C8 Ru1 71.5(4) . . ? C7 C8 Ru1 71.5(4) . . ? C14 C9 C10 118.5(5) . . ? C14 C9 P1 118.1(5) . . ? C10 C9 P1 123.3(4) . . ? C11 C10 C9 120.8(6) . . ? C12 C11 C10 119.7(6) . . ? C11 C12 C13 121.0(6) . . ? C14 C13 C12 118.2(6) . . ? C9 C14 C13 121.7(6) . . ? C20 C15 C16 118.5(5) . . ? C20 C15 P1 122.5(5) . . ? C16 C15 P1 119.0(4) . . ? C17 C16 C15 120.7(6) . . ? C18 C17 C16 120.3(6) . . ? C17 C18 C19 118.8(6) . . ? C20 C19 C18 120.2(6) . . ? C15 C20 C19 121.5(6) . . ? C22' C21 C26 114.4(8) . . ? C22' C21 C22 25.3(7) . . ? C26 C21 C22 122.7(8) . . ? C22' C21 P1 126.3(8) . . ? C26 C21 P1 116.9(5) . . ? C22 C21 P1 119.5(7) . . ? C23 C22 C21 118.4(12) . . ? C24 C23 C22 120.1(15) . . ? C23 C24 C25 123.7(13) . . ? C21 C22' C23' 122.3(13) . . ? C24' C23' C22' 120.1(14) . . ? C25 C24' C23' 119.0(14) . . ? C24' C25 C26 122.0(10) . . ? C24' C25 C24 23.5(8) . . ? C26 C25 C24 113.6(9) . . ? C25 C26 C21 120.3(8) . . ? C32 C27 C28 119.0(6) . . ? C32 C27 P2 117.5(5) . . ? C28 C27 P2 123.5(5) . . ? C27 C28 C29 118.6(7) . . ? C30 C29 C28 121.4(7) . . ? C31 C30 C29 119.4(7) . . ? C30 C31 C32 120.4(7) . . ? C27 C32 C31 121.2(6) . . ? C38 C33 C34 118.3(6) . . ? C38 C33 P2 121.9(5) . . ? C34 C33 P2 119.3(4) . . ? C35 C34 C33 120.5(6) . . ? C34 C35 C36 120.2(7) . . ? C37 C36 C35 119.8(7) . . ? C36 C37 C38 120.3(6) . . ? C33 C38 C37 120.8(6) . . ? C44 C39 C40 118.5(5) . . ? C44 C39 P2 119.1(4) . . ? C40 C39 P2 122.1(4) . . ? C41 C40 C39 120.4(6) . . ? C42 C41 C40 120.5(6) . . ? C41 C42 C43 119.1(6) . . ? C42 C43 C44 120.9(6) . . ? C39 C44 C43 120.5(5) . . ? Cl3 C1W Cl2 112.8(8) . . ? Cl3 C1W Cl1 112.8(6) . . ? Cl2 C1W Cl1 111.8(7) . . ? F2A P3A F6A 102.6(7) . . ? F2A P3A F1A 90.7(6) . . ? F6A P3A F1A 79.5(7) . . ? F2A P3A F3A 74.4(7) . . ? F6A P3A F3A 174.7(7) . . ? F1A P3A F3A 96.1(6) . . ? F2A P3A F5A 172.5(9) . . ? F6A P3A F5A 84.5(9) . . ? F1A P3A F5A 88.0(7) . . ? F3A P3A F5A 98.4(8) . . ? F2A P3A F4A 92.6(6) . . ? F6A P3A F4A 107.8(7) . . ? F1A P3A F4A 171.1(6) . . ? F3A P3A F4A 77.0(6) . . ? F5A P3A F4A 87.6(7) . . ? F3B P3B F5B 80.1(8) . . ? F3B P3B F4B 105.1(7) . . ? F5B P3B F4B 92.1(8) . . ? F3B P3B F1B 81.1(6) . . ? F5B P3B F1B 92.3(8) . . ? F4B P3B F1B 172.9(7) . . ? F3B P3B F6B 173.4(8) . . ? F5B P3B F6B 93.5(8) . . ? F4B P3B F6B 76.6(7) . . ? F1B P3B F6B 97.7(7) . . ? F3B P3B F2B 108.5(7) . . ? F5B P3B F2B 170.5(8) . . ? F4B P3B F2B 89.6(6) . . ? F1B P3B F2B 85.2(6) . . ? F6B P3B F2B 77.8(7) . . ?