Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2004 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Chris Adams' 'Lucy E. Bowen' 'Mark Humphrey' 'Joseph P. L. Morrall' 'Marek Samoc' 'Lesley Yellowlees' _publ_contact_author_name 'Dr Chris Adams' _publ_contact_author_address ; School fo Chemistry University of Bristol BRISTOL BS8 4QQ UNITED KINGDOM ; _publ_contact_author_email CHCJA@BRIS.AC.UK _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Ruthenium bipyridyl compounds with two terminal alkynyl ligands ; data_3b _database_code_depnum_ccdc_archive 'CCDC 246092' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C83 H60 Br2 N4 O4 P2 Ru' _chemical_formula_weight 1500.18 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' Br Br -0.2901 2.4595 '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 11.939(3) _cell_length_b 13.588(2) _cell_length_c 24.678(4) _cell_angle_alpha 82.868(17) _cell_angle_beta 84.101(16) _cell_angle_gamma 64.082(15) _cell_volume 3567.6(12) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plate _exptl_crystal_colour Red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.397 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1524 _exptl_absorpt_coefficient_mu 1.439 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.768 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'omega scans with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 44608 _diffrn_reflns_av_R_equivalents 0.0607 _diffrn_reflns_av_sigmaI/netI 0.0926 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.99 _diffrn_reflns_theta_max 27.48 _reflns_number_total 16145 _reflns_number_gt 9858 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^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 16145 _refine_ls_number_parameters 830 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1084 _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_ref 0.1338 _refine_ls_wR_factor_gt 0.1130 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru -0.08116(3) 1.04923(2) -0.281145(12) 0.02148(9) Uani 1 1 d . . . N1 N -0.1282(3) 1.2146(2) -0.26967(13) 0.0262(7) Uani 1 1 d . . . C1 C -0.1311(4) 1.2532(3) -0.22139(16) 0.0348(10) Uani 1 1 d . . . H1A H -0.1183 1.2046 -0.1890 0.042 Uiso 1 1 calc R . . C2 C -0.1517(4) 1.3602(3) -0.21708(17) 0.0393(11) Uani 1 1 d . . . H2A H -0.1519 1.3845 -0.1826 0.047 Uiso 1 1 calc R . . C3 C -0.1719(4) 1.4303(3) -0.26348(18) 0.0355(10) Uani 1 1 d . . . Br1 Br -0.19328(5) 1.57609(4) -0.25888(2) 0.05061(14) Uani 1 1 d . . . C4 C -0.1718(3) 1.3953(3) -0.31364(16) 0.0289(9) Uani 1 1 d . . . H4A H -0.1855 1.4441 -0.3460 0.035 Uiso 1 1 calc R . . C5 C -0.1511(3) 1.2868(3) -0.31566(15) 0.0239(8) Uani 1 1 d . . . C6 C -0.1474(3) 1.2391(3) -0.36643(15) 0.0247(8) Uani 1 1 d . . . C7 C -0.1750(3) 1.2996(3) -0.41719(16) 0.0294(9) Uani 1 1 d . . . H7A H -0.1995 1.3766 -0.4206 0.035 Uiso 1 1 calc R . . C8 C -0.1659(3) 1.2454(3) -0.46241(15) 0.0300(9) Uani 1 1 d . . . Br2 Br -0.20317(5) 1.32384(4) -0.531772(18) 0.05208(15) Uani 1 1 d . . . C9 C -0.1300(3) 1.1336(3) -0.45705(16) 0.0320(9) Uani 1 1 d . . . H9A H -0.1217 1.0954 -0.4880 0.038 Uiso 1 1 calc R . . C10 C -0.1065(3) 1.0788(3) -0.40565(15) 0.0282(9) Uani 1 1 d . . . H10A H -0.0826 1.0019 -0.4018 0.034 Uiso 1 1 calc R . . N2 N -0.1158(3) 1.1292(2) -0.36079(12) 0.0222(7) Uani 1 1 d . . . C11 C -0.0438(3) 0.9034(3) -0.30574(16) 0.0275(9) Uani 1 1 d . . . C12 C -0.0265(4) 0.8188(3) -0.32429(17) 0.0321(9) Uani 1 1 d . . . C13 C 0.0021(4) 0.7160(3) -0.34513(16) 0.0327(9) Uani 1 1 d . . . C14 C -0.0760(4) 0.7067(4) -0.3805(2) 0.0469(12) Uani 1 1 d . . . H14A H -0.1507 0.7691 -0.3901 0.056 Uiso 1 1 calc R . . C15 C -0.0467(4) 0.6084(4) -0.4020(2) 0.0513(13) Uani 1 1 d . . . H15A H -0.1002 0.6029 -0.4262 0.062 Uiso 1 1 calc R . . C16 C 0.0614(4) 0.5189(3) -0.38745(19) 0.0410(11) Uani 1 1 d . . . C17 C 0.1405(4) 0.5236(3) -0.35235(18) 0.0439(11) Uani 1 1 d . . . H17A H 0.2144 0.4604 -0.3426 0.053 Uiso 1 1 calc R . . C18 C 0.1103(4) 0.6215(3) -0.33166(18) 0.0423(11) Uani 1 1 d . . . H18A H 0.1646 0.6255 -0.3073 0.051 Uiso 1 1 calc R . . N3 N 0.0953(4) 0.4146(3) -0.41037(17) 0.0538(11) Uani 1 1 d . . . O1 O 0.0161(4) 0.4063(3) -0.43563(19) 0.0828(13) Uani 1 1 d . . . O2 O 0.2015(4) 0.3405(3) -0.40439(15) 0.0654(10) Uani 1 1 d . . . C19 C -0.0488(3) 0.9931(3) -0.20349(15) 0.0252(8) Uani 1 1 d . . . C20 C -0.0266(4) 0.9625(3) -0.15557(17) 0.0311(9) Uani 1 1 d . . . C21 C 0.0048(4) 0.9223(3) -0.10071(16) 0.0320(9) Uani 1 1 d . . . C22 C -0.0693(4) 0.8866(5) -0.06479(19) 0.0555(14) Uani 1 1 d . . . H22A H -0.1437 0.8899 -0.0771 0.067 Uiso 1 1 calc R . . C23 C -0.0387(5) 0.8466(5) -0.0117(2) 0.0632(15) Uani 1 1 d . . . H23A H -0.0914 0.8231 0.0124 0.076 Uiso 1 1 calc R . . C24 C 0.0695(5) 0.8410(4) 0.00588(18) 0.0511(13) Uani 1 1 d . . . C25 C 0.1453(5) 0.8759(5) -0.0279(2) 0.0600(14) Uani 1 1 d . . . H25A H 0.2188 0.8733 -0.0149 0.072 Uiso 1 1 calc R . . C26 C 0.1144(4) 0.9144(4) -0.0807(2) 0.0543(13) Uani 1 1 d . . . H26A H 0.1687 0.9366 -0.1045 0.065 Uiso 1 1 calc R . . N4 N 0.1016(5) 0.7998(4) 0.06247(19) 0.0731(15) Uani 1 1 d . . . O3 O 0.1935(4) 0.8027(4) 0.07848(15) 0.0921(15) Uani 1 1 d . . . O4 O 0.0352(5) 0.7649(5) 0.09155(17) 0.1122(19) Uani 1 1 d . . . P1 P -0.28715(9) 1.07070(8) -0.26230(4) 0.0246(2) Uani 1 1 d . . . C1A C -0.3717(3) 1.0780(3) -0.32186(15) 0.0269(9) Uani 1 1 d . . . C1B C -0.3949(3) 1.1627(4) -0.36357(16) 0.0337(10) Uani 1 1 d . . . H1BA H -0.3652 1.2163 -0.3609 0.040 Uiso 1 1 calc R . . C1C C -0.4595(4) 1.1714(4) -0.40847(18) 0.0437(12) Uani 1 1 d . . . H1CA H -0.4752 1.2308 -0.4359 0.052 Uiso 1 1 calc R . . C1D C -0.5014(4) 1.0919(5) -0.41312(19) 0.0500(13) Uani 1 1 d . . . H1DA H -0.5475 1.0977 -0.4435 0.060 Uiso 1 1 calc R . . C1E C -0.4764(4) 1.0061(4) -0.37414(19) 0.0445(12) Uani 1 1 d . . . H1EA H -0.5029 0.9510 -0.3781 0.053 Uiso 1 1 calc R . . C1F C -0.4120(4) 0.9980(4) -0.32833(17) 0.0364(10) Uani 1 1 d . . . H1FA H -0.3956 0.9378 -0.3014 0.044 Uiso 1 1 calc R . . C1G C -0.3874(3) 1.1978(3) -0.22955(16) 0.0313(9) Uani 1 1 d . . . C1H C -0.3631(4) 1.2003(4) -0.17556(18) 0.0496(13) Uani 1 1 d . . . H1HA H -0.2977 1.1390 -0.1580 0.060 Uiso 1 1 calc R . . C1I C -0.4349(5) 1.2928(4) -0.1476(2) 0.0570(14) Uani 1 1 d . . . H1IA H -0.4195 1.2930 -0.1107 0.068 Uiso 1 1 calc R . . C1J C -0.5274(4) 1.3835(4) -0.1726(2) 0.0496(12) Uani 1 1 d . . . H1JA H -0.5767 1.4459 -0.1531 0.060 Uiso 1 1 calc R . . C1K C -0.5474(5) 1.3822(4) -0.2262(2) 0.0552(14) Uani 1 1 d . . . H1KA H -0.6091 1.4454 -0.2445 0.066 Uiso 1 1 calc R . . C1L C -0.4789(4) 1.2902(3) -0.25388(18) 0.0401(11) Uani 1 1 d . . . H1LA H -0.4955 1.2908 -0.2908 0.048 Uiso 1 1 calc R . . C1M C -0.3168(4) 0.9695(3) -0.21411(16) 0.0306(9) Uani 1 1 d . . . C1N C -0.2231(4) 0.8673(3) -0.19856(16) 0.0326(9) Uani 1 1 d . . . H1NA H -0.1408 0.8468 -0.2142 0.039 Uiso 1 1 calc R . . C1O C -0.2485(4) 0.7949(4) -0.16040(19) 0.0466(12) Uani 1 1 d . . . H1OA H -0.1832 0.7254 -0.1499 0.056 Uiso 1 1 calc R . . C1P C -0.3674(5) 0.8226(4) -0.1375(2) 0.0528(13) Uani 1 1 d . . . H1PA H -0.3842 0.7733 -0.1108 0.063 Uiso 1 1 calc R . . C1Q C -0.4622(5) 0.9232(4) -0.1538(2) 0.0544(13) Uani 1 1 d . . . H1QA H -0.5449 0.9421 -0.1388 0.065 Uiso 1 1 calc R . . C1R C -0.4379(4) 0.9961(4) -0.19150(18) 0.0426(11) Uani 1 1 d . . . H1RA H -0.5039 1.0649 -0.2023 0.051 Uiso 1 1 calc R . . P2 P 0.13245(9) 1.00997(8) -0.29347(4) 0.0230(2) Uani 1 1 d . . . C2A C 0.1774(3) 1.1056(3) -0.26483(16) 0.0271(9) Uani 1 1 d . . . C2B C 0.1557(4) 1.1136(4) -0.20933(18) 0.0455(12) Uani 1 1 d . . . H2BA H 0.1159 1.0730 -0.1885 0.055 Uiso 1 1 calc R . . C2C C 0.1908(4) 1.1799(5) -0.1831(2) 0.0569(14) Uani 1 1 d . . . H2CA H 0.1769 1.1832 -0.1447 0.068 Uiso 1 1 calc R . . C2D C 0.2458(5) 1.2406(4) -0.2134(2) 0.0534(13) Uani 1 1 d . . . H2DA H 0.2688 1.2870 -0.1960 0.064 Uiso 1 1 calc R . . C2E C 0.2675(4) 1.2342(4) -0.2690(2) 0.0479(12) Uani 1 1 d . . . H2EA H 0.3055 1.2763 -0.2899 0.057 Uiso 1 1 calc R . . C2F C 0.2344(4) 1.1668(3) -0.29447(17) 0.0349(10) Uani 1 1 d . . . H2FA H 0.2508 1.1621 -0.3328 0.042 Uiso 1 1 calc R . . C2G C 0.2489(3) 0.8792(3) -0.26304(15) 0.0269(9) Uani 1 1 d . . . C2H C 0.3705(4) 0.8671(4) -0.25898(17) 0.0375(10) Uani 1 1 d . . . H2HA H 0.3910 0.9266 -0.2712 0.045 Uiso 1 1 calc R . . C2I C 0.4605(4) 0.7692(4) -0.23727(18) 0.0426(11) Uani 1 1 d . . . H2IA H 0.5429 0.7615 -0.2347 0.051 Uiso 1 1 calc R . . C2J C 0.4317(4) 0.6826(4) -0.21930(18) 0.0437(11) Uani 1 1 d . . . H2JA H 0.4943 0.6150 -0.2049 0.052 Uiso 1 1 calc R . . C2K C 0.3123(4) 0.6941(3) -0.22229(19) 0.0432(11) Uani 1 1 d . . . H2KA H 0.2924 0.6344 -0.2096 0.052 Uiso 1 1 calc R . . C2L C 0.2206(4) 0.7923(3) -0.24367(17) 0.0352(10) Uani 1 1 d . . . H2LA H 0.1379 0.7999 -0.2450 0.042 Uiso 1 1 calc R . . C2M C 0.1889(3) 1.0095(3) -0.36551(15) 0.0256(8) Uani 1 1 d . . . C2N C 0.1497(3) 1.1082(3) -0.39910(16) 0.0286(9) Uani 1 1 d . . . H2NA H 0.0978 1.1753 -0.3837 0.034 Uiso 1 1 calc R . . C2O C 0.1850(3) 1.1098(4) -0.45435(16) 0.0327(9) Uani 1 1 d . . . H2OA H 0.1581 1.1774 -0.4766 0.039 Uiso 1 1 calc R . . C2P C 0.2603(4) 1.0115(4) -0.47679(17) 0.0380(10) Uani 1 1 d . . . H2PA H 0.2852 1.0118 -0.5146 0.046 Uiso 1 1 calc R . . C2Q C 0.2987(4) 0.9140(4) -0.44440(18) 0.0408(11) Uani 1 1 d . . . H2QA H 0.3507 0.8472 -0.4600 0.049 Uiso 1 1 calc R . . C2R C 0.2625(4) 0.9117(3) -0.38937(16) 0.0314(9) Uani 1 1 d . . . H2RA H 0.2878 0.8434 -0.3677 0.038 Uiso 1 1 calc R . . C201 C -0.3937(8) 1.7099(6) -0.3927(6) 0.140(5) Uani 1 1 d . . . H20C H -0.3826 1.7547 -0.3691 0.168 Uiso 1 1 calc R . . C202 C -0.3594(8) 1.7174(11) -0.4423(6) 0.169(7) Uani 1 1 d . . . H20D H -0.3315 1.7721 -0.4553 0.203 Uiso 1 1 calc R . . C203 C -0.3613(8) 1.6469(13) -0.4789(3) 0.182(8) Uani 1 1 d . . . H20A H -0.3289 1.6469 -0.5157 0.219 Uiso 1 1 calc R . . C204 C -0.4176(6) 1.5730(6) -0.4553(3) 0.088(2) Uani 1 1 d . . . H20B H -0.4251 1.5238 -0.4774 0.105 Uiso 1 1 calc R . . C205 C -0.4583(5) 1.5753(5) -0.4026(3) 0.0657(16) Uani 1 1 d . . . C206 C -0.4440(6) 1.6442(6) -0.3714(3) 0.086(2) Uani 1 1 d . . . H20E H -0.4706 1.6448 -0.3338 0.104 Uiso 1 1 calc R . . C207 C -0.5142(7) 1.5003(7) -0.3775(4) 0.169(5) Uani 1 1 d . . . H20F H -0.5372 1.5126 -0.3388 0.254 Uiso 1 1 calc R . . H20G H -0.4534 1.4239 -0.3806 0.254 Uiso 1 1 calc R . . H20H H -0.5888 1.5151 -0.3965 0.254 Uiso 1 1 calc R . . C101 C 0.0825(6) 1.5788(6) -0.1516(3) 0.143(4) Uani 1 1 d G . . H10B H 0.0587 1.6194 -0.1860 0.172 Uiso 1 1 calc R . . C102 C 0.0693(5) 1.4817(7) -0.1388(3) 0.126(3) Uani 1 1 d G . . H10C H 0.0366 1.4559 -0.1645 0.151 Uiso 1 1 calc R . . C103 C 0.1041(6) 1.4222(5) -0.0884(3) 0.156(4) Uani 1 1 d G . . H10D H 0.0952 1.3559 -0.0797 0.188 Uiso 1 1 calc R . . C104 C 0.1521(6) 1.4599(6) -0.0509(3) 0.133(4) Uani 1 1 d G . . C105 C 0.1652(6) 1.5570(7) -0.0636(4) 0.191(7) Uani 1 1 d G . . H10E H 0.1980 1.5827 -0.0379 0.230 Uiso 1 1 calc R . . C106 C 0.1304(6) 1.6164(5) -0.1140(4) 0.190(7) Uani 1 1 d G . . H10F H 0.1394 1.6828 -0.1227 0.227 Uiso 1 1 calc R . . C107 C 0.1935(12) 1.3933(11) 0.0043(5) 0.230(7) Uani 1 1 d . . . H10G H 0.2245 1.4317 0.0256 0.345 Uiso 1 1 calc R . . H10H H 0.2601 1.3205 -0.0020 0.345 Uiso 1 1 calc R . . H10I H 0.1225 1.3853 0.0245 0.345 Uiso 1 1 calc R . . C301 C -0.5565(11) 0.9255(10) 0.0210(5) 0.161(4) Uiso 1 1 d D . . C302 C -0.4375(12) 0.9088(11) 0.0392(5) 0.174(4) Uiso 1 1 d D . . C304 C -0.3986(17) 0.8319(17) 0.0675(8) 0.128(6) Uiso 0.50 1 d P . . C303 C -0.3933(9) 0.9871(9) 0.0134(4) 0.135(3) Uiso 1 1 d D . . C401 C 0.4092(13) 0.5744(13) 0.0219(7) 0.078(4) Uiso 0.50 1 d P . . C402 C 0.5507(13) 0.5636(12) -0.0770(5) 0.179(5) Uiso 1 1 d . . . C403 C 0.4675(15) 0.6344(13) -0.0562(7) 0.097(4) Uiso 0.50 1 d P . . C404 C 0.5044(19) 0.4819(18) 0.0184(6) 0.111(6) Uiso 0.50 1 d P . . C405 C 0.6212(17) 0.4698(17) -0.0666(8) 0.124(6) Uiso 0.50 1 d P . . C406 C 0.4332(17) 0.6071(15) -0.0037(9) 0.107(6) Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.02263(16) 0.02062(16) 0.02113(17) -0.00180(12) -0.00334(12) -0.00881(13) N1 0.0253(17) 0.0257(17) 0.0271(18) -0.0011(14) -0.0043(14) -0.0101(15) C1 0.052(3) 0.031(2) 0.023(2) -0.0040(18) -0.0064(19) -0.018(2) C2 0.053(3) 0.033(2) 0.030(2) -0.008(2) -0.007(2) -0.015(2) C3 0.035(2) 0.026(2) 0.044(3) -0.007(2) -0.005(2) -0.011(2) Br1 0.0640(3) 0.0256(2) 0.0624(3) -0.0097(2) -0.0090(3) -0.0167(2) C4 0.028(2) 0.026(2) 0.030(2) -0.0011(17) -0.0048(17) -0.0088(18) C5 0.0206(19) 0.023(2) 0.026(2) 0.0012(16) -0.0055(15) -0.0078(17) C6 0.0189(18) 0.031(2) 0.025(2) -0.0019(17) -0.0020(15) -0.0112(17) C7 0.028(2) 0.031(2) 0.029(2) 0.0056(18) -0.0055(17) -0.0130(19) C8 0.031(2) 0.039(2) 0.021(2) 0.0063(18) -0.0054(17) -0.018(2) Br2 0.0725(3) 0.0595(3) 0.0247(2) 0.0107(2) -0.0100(2) -0.0310(3) C9 0.035(2) 0.042(3) 0.023(2) -0.0057(19) -0.0056(17) -0.019(2) C10 0.027(2) 0.032(2) 0.029(2) -0.0068(18) -0.0012(17) -0.0154(18) N2 0.0231(16) 0.0239(17) 0.0201(16) 0.0002(13) -0.0057(13) -0.0100(14) C11 0.025(2) 0.029(2) 0.028(2) -0.0009(18) -0.0051(16) -0.0116(18) C12 0.030(2) 0.029(2) 0.038(2) -0.0033(19) -0.0040(18) -0.0126(19) C13 0.038(2) 0.028(2) 0.034(2) -0.0035(18) 0.0025(19) -0.016(2) C14 0.036(2) 0.039(3) 0.071(3) -0.021(2) -0.003(2) -0.016(2) C15 0.047(3) 0.047(3) 0.070(4) -0.025(3) 0.003(2) -0.026(3) C16 0.048(3) 0.023(2) 0.053(3) -0.012(2) 0.016(2) -0.017(2) C17 0.056(3) 0.024(2) 0.041(3) 0.000(2) -0.003(2) -0.008(2) C18 0.048(3) 0.031(2) 0.041(3) -0.001(2) -0.009(2) -0.010(2) N3 0.071(3) 0.041(3) 0.058(3) -0.016(2) 0.024(2) -0.034(3) O1 0.078(3) 0.064(3) 0.131(4) -0.052(3) 0.015(3) -0.046(2) O2 0.085(3) 0.0303(19) 0.068(3) -0.0142(18) 0.015(2) -0.014(2) C19 0.025(2) 0.023(2) 0.028(2) -0.0031(17) 0.0004(17) -0.0113(17) C20 0.031(2) 0.029(2) 0.033(2) 0.0027(18) -0.0048(18) -0.0131(19) C21 0.030(2) 0.031(2) 0.029(2) 0.0017(18) -0.0032(18) -0.0089(19) C22 0.049(3) 0.085(4) 0.036(3) 0.007(3) -0.010(2) -0.034(3) C23 0.060(3) 0.090(4) 0.033(3) 0.015(3) -0.001(2) -0.032(3) C24 0.055(3) 0.056(3) 0.026(3) -0.001(2) -0.012(2) -0.007(3) C25 0.061(3) 0.072(4) 0.047(3) 0.009(3) -0.027(3) -0.028(3) C26 0.050(3) 0.072(4) 0.048(3) 0.018(3) -0.017(2) -0.036(3) N4 0.069(3) 0.085(4) 0.038(3) 0.002(3) -0.018(3) -0.006(3) O3 0.094(3) 0.102(4) 0.049(2) 0.000(2) -0.039(2) -0.008(3) O4 0.114(4) 0.162(5) 0.040(3) 0.032(3) -0.008(2) -0.050(4) P1 0.0235(5) 0.0243(5) 0.0256(5) -0.0014(4) -0.0023(4) -0.0100(4) C1A 0.0178(18) 0.034(2) 0.027(2) -0.0054(18) -0.0019(16) -0.0083(17) C1B 0.025(2) 0.045(3) 0.032(2) 0.000(2) -0.0019(17) -0.016(2) C1C 0.030(2) 0.057(3) 0.036(3) 0.007(2) -0.0079(19) -0.013(2) C1D 0.027(2) 0.082(4) 0.038(3) -0.020(3) -0.003(2) -0.016(3) C1E 0.035(2) 0.062(3) 0.045(3) -0.025(3) 0.004(2) -0.025(2) C1F 0.033(2) 0.040(3) 0.040(3) -0.010(2) 0.0002(19) -0.018(2) C1G 0.029(2) 0.031(2) 0.035(2) -0.0064(19) 0.0022(18) -0.013(2) C1H 0.053(3) 0.046(3) 0.036(3) -0.011(2) -0.007(2) -0.005(2) C1I 0.062(3) 0.056(3) 0.044(3) -0.023(3) -0.001(3) -0.013(3) C1J 0.046(3) 0.032(3) 0.065(4) -0.018(2) 0.005(2) -0.009(2) C1K 0.061(3) 0.028(3) 0.062(4) -0.007(2) -0.012(3) -0.003(2) C1L 0.045(3) 0.028(2) 0.044(3) -0.005(2) -0.012(2) -0.010(2) C1M 0.031(2) 0.030(2) 0.032(2) 0.0019(18) -0.0041(17) -0.0143(19) C1N 0.035(2) 0.034(2) 0.033(2) -0.0002(19) -0.0052(18) -0.020(2) C1O 0.056(3) 0.038(3) 0.051(3) 0.011(2) -0.018(2) -0.026(2) C1P 0.064(3) 0.055(3) 0.049(3) 0.010(3) -0.004(3) -0.038(3) C1Q 0.050(3) 0.067(4) 0.052(3) 0.000(3) 0.010(2) -0.034(3) C1R 0.035(2) 0.046(3) 0.045(3) 0.001(2) 0.002(2) -0.018(2) P2 0.0235(5) 0.0227(5) 0.0242(5) -0.0019(4) -0.0036(4) -0.0108(4) C2A 0.0231(19) 0.029(2) 0.030(2) -0.0064(17) -0.0047(16) -0.0100(18) C2B 0.053(3) 0.063(3) 0.038(3) -0.015(2) 0.003(2) -0.039(3) C2C 0.058(3) 0.083(4) 0.045(3) -0.031(3) 0.001(2) -0.039(3) C2D 0.060(3) 0.050(3) 0.065(4) -0.018(3) -0.016(3) -0.032(3) C2E 0.062(3) 0.041(3) 0.052(3) 0.003(2) -0.018(2) -0.031(3) C2F 0.039(2) 0.037(2) 0.036(2) 0.0001(19) -0.0088(19) -0.023(2) C2G 0.026(2) 0.023(2) 0.029(2) -0.0037(17) -0.0046(16) -0.0061(17) C2H 0.030(2) 0.039(3) 0.043(3) 0.000(2) -0.0088(19) -0.014(2) C2I 0.028(2) 0.046(3) 0.047(3) -0.009(2) -0.009(2) -0.007(2) C2J 0.042(3) 0.031(2) 0.044(3) 0.002(2) -0.015(2) -0.001(2) C2K 0.044(3) 0.025(2) 0.057(3) 0.005(2) -0.008(2) -0.013(2) C2L 0.033(2) 0.028(2) 0.043(3) 0.0011(19) -0.0090(19) -0.011(2) C2M 0.0213(19) 0.028(2) 0.031(2) -0.0036(17) -0.0057(16) -0.0122(17) C2N 0.023(2) 0.031(2) 0.032(2) -0.0047(18) -0.0002(17) -0.0120(18) C2O 0.030(2) 0.044(3) 0.028(2) 0.0000(19) -0.0007(17) -0.020(2) C2P 0.039(2) 0.054(3) 0.028(2) -0.013(2) -0.0003(19) -0.024(2) C2Q 0.037(2) 0.045(3) 0.037(3) -0.019(2) -0.005(2) -0.010(2) C2R 0.034(2) 0.030(2) 0.031(2) -0.0068(18) -0.0070(18) -0.0117(19) C201 0.102(7) 0.041(4) 0.285(15) 0.013(6) -0.111(9) -0.024(4) C202 0.055(5) 0.201(13) 0.194(13) 0.158(12) -0.042(7) -0.039(7) C203 0.047(5) 0.298(18) 0.048(5) 0.047(7) -0.001(4) 0.052(7) C204 0.056(4) 0.110(6) 0.055(4) -0.036(4) -0.023(3) 0.014(4) C205 0.044(3) 0.056(4) 0.075(4) 0.012(3) -0.021(3) -0.001(3) C206 0.067(4) 0.083(5) 0.069(4) -0.038(4) -0.020(3) 0.016(4) C207 0.096(6) 0.129(7) 0.262(12) 0.124(8) -0.070(7) -0.053(6) C101 0.092(6) 0.090(7) 0.214(11) -0.055(7) 0.065(7) -0.013(5) C102 0.087(6) 0.087(6) 0.188(11) -0.032(6) -0.030(6) -0.014(5) C103 0.169(9) 0.080(6) 0.212(12) -0.033(7) -0.084(8) -0.025(6) C104 0.116(7) 0.113(8) 0.172(10) -0.062(7) -0.032(6) -0.034(6) C105 0.167(10) 0.200(14) 0.265(17) -0.155(13) 0.096(11) -0.121(11) C106 0.175(11) 0.122(9) 0.284(18) -0.121(12) 0.142(12) -0.082(8) C107 0.247(15) 0.209(14) 0.207(14) -0.054(11) -0.075(11) -0.050(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C19 1.984(4) . ? Ru1 C11 1.991(4) . ? Ru1 N2 2.111(3) . ? Ru1 N1 2.114(3) . ? Ru1 P1 2.3497(11) . ? Ru1 P2 2.3607(11) . ? N1 C1 1.351(5) . ? N1 C5 1.370(4) . ? C1 C2 1.380(5) . ? C2 C3 1.365(6) . ? C3 C4 1.380(5) . ? C3 Br1 1.900(4) . ? C4 C5 1.391(5) . ? C5 C6 1.468(5) . ? C6 N2 1.364(5) . ? C6 C7 1.395(5) . ? C7 C8 1.382(5) . ? C8 C9 1.378(5) . ? C8 Br2 1.885(4) . ? C9 C10 1.378(5) . ? C10 N2 1.343(4) . ? C11 C12 1.216(5) . ? C12 C13 1.434(5) . ? C13 C14 1.395(6) . ? C13 C18 1.400(6) . ? C14 C15 1.384(6) . ? C15 C16 1.373(6) . ? C16 C17 1.371(6) . ? C16 N3 1.464(5) . ? C17 C18 1.369(6) . ? N3 O2 1.236(5) . ? N3 O1 1.237(5) . ? C19 C20 1.220(5) . ? C20 C21 1.419(5) . ? C21 C22 1.382(6) . ? C21 C26 1.403(6) . ? C22 C23 1.376(6) . ? C23 C24 1.372(7) . ? C24 C25 1.364(7) . ? C24 N4 1.462(6) . ? C25 C26 1.366(6) . ? N4 O3 1.221(6) . ? N4 O4 1.222(6) . ? P1 C1M 1.834(4) . ? P1 C1A 1.835(4) . ? P1 C1G 1.846(4) . ? C1A C1B 1.395(5) . ? C1A C1F 1.399(5) . ? C1B C1C 1.378(5) . ? C1C C1D 1.396(7) . ? C1D C1E 1.360(7) . ? C1E C1F 1.398(6) . ? C1G C1L 1.370(5) . ? C1G C1H 1.400(5) . ? C1H C1I 1.393(6) . ? C1I C1J 1.371(6) . ? C1J C1K 1.373(6) . ? C1K C1L 1.379(6) . ? C1M C1N 1.387(5) . ? C1M C1R 1.400(5) . ? C1N C1O 1.385(6) . ? C1O C1P 1.378(6) . ? C1P C1Q 1.384(7) . ? C1Q C1R 1.378(6) . ? P2 C2M 1.835(4) . ? P2 C2G 1.838(4) . ? P2 C2A 1.841(4) . ? C2A C2B 1.376(5) . ? C2A C2F 1.390(5) . ? C2B C2C 1.391(6) . ? C2C C2D 1.374(7) . ? C2D C2E 1.377(7) . ? C2E C2F 1.378(5) . ? C2G C2L 1.382(5) . ? C2G C2H 1.401(5) . ? C2H C2I 1.380(6) . ? C2I C2J 1.375(6) . ? C2J C2K 1.373(6) . ? C2K C2L 1.388(5) . ? C2M C2R 1.397(5) . ? C2M C2N 1.400(5) . ? C2N C2O 1.386(5) . ? C2O C2P 1.389(6) . ? C2P C2Q 1.374(6) . ? C2Q C2R 1.383(6) . ? C201 C202 1.256(14) . ? C201 C206 1.311(11) . ? C202 C203 1.404(18) . ? C203 C204 1.471(15) . ? C204 C205 1.341(8) . ? C205 C206 1.357(8) . ? C205 C207 1.490(9) . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C104 C107 1.535(12) . ? C105 C106 1.3900 . ? C301 C303 1.313(12) 2_475 ? C301 C302 1.448(11) . ? C302 C304 1.119(19) . ? C302 C303 1.439(11) . ? C303 C301 1.313(12) 2_475 ? C401 C406 0.83(2) . ? C401 C404 1.28(2) . ? C401 C405 1.29(2) 2_665 ? C401 C404 1.39(3) 2_665 ? C402 C403 1.166(16) . ? C402 C405 1.193(19) . ? C402 C404 1.687(19) 2_665 ? C403 C406 1.37(2) . ? C403 C404 1.65(2) 2_665 ? C404 C404 0.97(3) 2_665 ? C404 C406 1.19(2) 2_665 ? C404 C401 1.39(3) 2_665 ? C404 C406 1.59(3) . ? C404 C403 1.65(2) 2_665 ? C404 C402 1.687(19) 2_665 ? C404 C405 1.75(3) 2_665 ? C405 C401 1.29(2) 2_665 ? C405 C404 1.75(3) 2_665 ? C406 C404 1.19(2) 2_665 ? 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 C19 Ru1 C11 94.55(15) . . ? C19 Ru1 N2 172.06(13) . . ? C11 Ru1 N2 93.23(14) . . ? C19 Ru1 N1 95.65(13) . . ? C11 Ru1 N1 169.80(14) . . ? N2 Ru1 N1 76.59(12) . . ? C19 Ru1 P1 88.19(11) . . ? C11 Ru1 P1 86.72(11) . . ? N2 Ru1 P1 93.84(8) . . ? N1 Ru1 P1 93.21(8) . . ? C19 Ru1 P2 86.81(11) . . ? C11 Ru1 P2 89.89(11) . . ? N2 Ru1 P2 91.63(8) . . ? N1 Ru1 P2 91.06(8) . . ? P1 Ru1 P2 173.72(4) . . ? C1 N1 C5 117.9(3) . . ? C1 N1 Ru1 125.4(3) . . ? C5 N1 Ru1 116.7(2) . . ? N1 C1 C2 122.8(4) . . ? C3 C2 C1 118.5(4) . . ? C2 C3 C4 120.9(4) . . ? C2 C3 Br1 119.2(3) . . ? C4 C3 Br1 119.9(3) . . ? C3 C4 C5 118.3(4) . . ? N1 C5 C4 121.6(3) . . ? N1 C5 C6 114.7(3) . . ? C4 C5 C6 123.6(3) . . ? N2 C6 C7 121.1(3) . . ? N2 C6 C5 115.0(3) . . ? C7 C6 C5 123.9(4) . . ? C8 C7 C6 118.7(4) . . ? C9 C8 C7 120.2(4) . . ? C9 C8 Br2 119.6(3) . . ? C7 C8 Br2 120.2(3) . . ? C10 C9 C8 118.4(4) . . ? N2 C10 C9 122.9(4) . . ? C10 N2 C6 118.6(3) . . ? C10 N2 Ru1 124.5(3) . . ? C6 N2 Ru1 116.9(2) . . ? C12 C11 Ru1 174.8(3) . . ? C11 C12 C13 176.3(4) . . ? C14 C13 C18 117.2(4) . . ? C14 C13 C12 121.2(4) . . ? C18 C13 C12 121.6(4) . . ? C15 C14 C13 121.3(4) . . ? C16 C15 C14 118.6(4) . . ? C17 C16 C15 122.3(4) . . ? C17 C16 N3 118.1(4) . . ? C15 C16 N3 119.5(4) . . ? C18 C17 C16 118.3(4) . . ? C17 C18 C13 122.3(4) . . ? O2 N3 O1 123.5(4) . . ? O2 N3 C16 118.8(4) . . ? O1 N3 C16 117.7(4) . . ? C20 C19 Ru1 176.7(3) . . ? C19 C20 C21 177.1(4) . . ? C22 C21 C26 116.7(4) . . ? C22 C21 C20 121.9(4) . . ? C26 C21 C20 121.4(4) . . ? C23 C22 C21 122.1(4) . . ? C24 C23 C22 118.8(5) . . ? C25 C24 C23 121.3(4) . . ? C25 C24 N4 119.7(5) . . ? C23 C24 N4 119.0(5) . . ? C24 C25 C26 119.3(5) . . ? C25 C26 C21 121.8(5) . . ? O3 N4 O4 123.1(5) . . ? O3 N4 C24 118.0(5) . . ? O4 N4 C24 118.8(5) . . ? C1M P1 C1A 102.70(18) . . ? C1M P1 C1G 100.14(18) . . ? C1A P1 C1G 104.18(18) . . ? C1M P1 Ru1 119.20(13) . . ? C1A P1 Ru1 115.66(12) . . ? C1G P1 Ru1 112.81(13) . . ? C1B C1A C1F 117.2(4) . . ? C1B C1A P1 120.9(3) . . ? C1F C1A P1 121.9(3) . . ? C1C C1B C1A 122.4(4) . . ? C1B C1C C1D 119.1(4) . . ? C1E C1D C1C 120.0(4) . . ? C1D C1E C1F 120.8(4) . . ? C1E C1F C1A 120.5(4) . . ? C1L C1G C1H 117.7(4) . . ? C1L C1G P1 126.1(3) . . ? C1H C1G P1 116.1(3) . . ? C1I C1H C1G 119.9(4) . . ? C1J C1I C1H 121.2(5) . . ? C1I C1J C1K 118.6(4) . . ? C1J C1K C1L 120.7(4) . . ? C1G C1L C1K 121.8(4) . . ? C1N C1M C1R 118.4(4) . . ? C1N C1M P1 122.4(3) . . ? C1R C1M P1 119.2(3) . . ? C1O C1N C1M 120.6(4) . . ? C1P C1O C1N 120.6(4) . . ? C1O C1P C1Q 119.2(5) . . ? C1R C1Q C1P 120.6(5) . . ? C1Q C1R C1M 120.5(4) . . ? C2M P2 C2G 102.41(17) . . ? C2M P2 C2A 104.70(17) . . ? C2G P2 C2A 99.41(17) . . ? C2M P2 Ru1 113.54(11) . . ? C2G P2 Ru1 119.40(13) . . ? C2A P2 Ru1 115.27(12) . . ? C2B C2A C2F 118.2(4) . . ? C2B C2A P2 116.6(3) . . ? C2F C2A P2 125.2(3) . . ? C2A C2B C2C 121.3(4) . . ? C2D C2C C2B 119.4(5) . . ? C2C C2D C2E 120.1(4) . . ? C2D C2E C2F 120.1(4) . . ? C2E C2F C2A 120.9(4) . . ? C2L C2G C2H 118.7(4) . . ? C2L C2G P2 122.3(3) . . ? C2H C2G P2 118.9(3) . . ? C2I C2H C2G 120.3(4) . . ? C2J C2I C2H 120.3(4) . . ? C2K C2J C2I 119.9(4) . . ? C2J C2K C2L 120.5(4) . . ? C2G C2L C2K 120.3(4) . . ? C2R C2M C2N 118.3(4) . . ? C2R C2M P2 121.7(3) . . ? C2N C2M P2 119.9(3) . . ? C2O C2N C2M 121.2(4) . . ? C2N C2O C2P 119.3(4) . . ? C2Q C2P C2O 120.1(4) . . ? C2P C2Q C2R 120.8(4) . . ? C2Q C2R C2M 120.2(4) . . ? C202 C201 C206 124.3(11) . . ? C201 C202 C203 121.6(12) . . ? C202 C203 C204 114.2(8) . . ? C205 C204 C203 119.7(7) . . ? C204 C205 C206 119.3(7) . . ? C204 C205 C207 120.8(8) . . ? C206 C205 C207 119.9(8) . . ? C201 C206 C205 120.7(8) . . ? C102 C101 C106 120.0 . . ? C103 C102 C101 120.0 . . ? C104 C103 C102 120.0 . . ? C103 C104 C105 120.0 . . ? C103 C104 C107 120.3(8) . . ? C105 C104 C107 119.7(8) . . ? C106 C105 C104 120.0 . . ? C105 C106 C101 120.0 . . ? C303 C301 C302 113.9(10) 2_475 . ? C304 C302 C303 135.7(17) . . ? C304 C302 C301 110.3(17) . . ? C303 C302 C301 113.7(11) . . ? C301 C303 C302 132.3(10) 2_475 . ? C406 C401 C404 95(2) . . ? C406 C401 C405 171(3) . 2_665 ? C404 C401 C405 86.1(15) . 2_665 ? C406 C401 C404 58.7(17) . 2_665 ? C404 C401 C404 42.4(14) . 2_665 ? C405 C401 C404 125.6(19) 2_665 2_665 ? C403 C402 C405 139.3(19) . . ? C403 C402 C404 67.7(13) . 2_665 ? C405 C402 C404 72.6(15) . 2_665 ? C402 C403 C406 115.2(16) . . ? C402 C403 C404 71.4(12) . 2_665 ? C406 C403 C404 45.3(10) . 2_665 ? C404 C404 C406 94(3) 2_665 2_665 ? C404 C404 C401 75(3) 2_665 . ? C406 C404 C401 158(2) 2_665 . ? C404 C404 C401 63(2) 2_665 2_665 ? C406 C404 C401 36.4(11) 2_665 2_665 ? C401 C404 C401 137.6(14) . 2_665 ? C404 C404 C406 48(2) 2_665 . ? C406 C404 C406 142.4(15) 2_665 . ? C401 C404 C406 31.3(10) . . ? C401 C404 C406 108.9(12) 2_665 . ? C404 C404 C403 146(3) 2_665 2_665 ? C406 C404 C403 55.1(14) 2_665 2_665 ? C401 C404 C403 127.9(17) . 2_665 ? C401 C404 C403 90.7(17) 2_665 2_665 ? C406 C404 C403 159.1(18) . 2_665 ? C404 C404 C402 153(3) 2_665 2_665 ? C406 C404 C402 95.0(17) 2_665 2_665 ? C401 C404 C402 87.7(15) . 2_665 ? C401 C404 C402 131.3(19) 2_665 2_665 ? C406 C404 C402 118.6(18) . 2_665 ? C403 C404 C402 40.9(7) 2_665 2_665 ? C404 C404 C405 119(3) 2_665 2_665 ? C406 C404 C405 132.1(19) 2_665 2_665 ? C401 C404 C405 47.1(12) . 2_665 ? C401 C404 C405 165.3(17) 2_665 2_665 ? C406 C404 C405 78.1(15) . 2_665 ? C403 C404 C405 81.2(11) 2_665 2_665 ? C402 C404 C405 40.6(8) 2_665 2_665 ? C402 C405 C401 113.7(18) . 2_665 ? C402 C405 C404 66.9(13) . 2_665 ? C401 C405 C404 46.8(10) 2_665 2_665 ? C401 C406 C404 85(2) . 2_665 ? C401 C406 C403 159(3) . . ? C404 C406 C403 79.6(16) 2_665 . ? C401 C406 C404 53.4(17) . . ? C404 C406 C404 37.6(15) 2_665 . ? C403 C406 C404 115.7(18) . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 1.045 _refine_diff_density_min -0.694 _refine_diff_density_rms 0.092 ###END data_3C.2.5toluene _database_code_depnum_ccdc_archive 'CCDC 246093' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C79.50 H64 I2 N4 O4 P2 Ru' _chemical_formula_weight 1556.16 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' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 15.158(3) _cell_length_b 20.783(4) _cell_length_c 21.935(4) _cell_angle_alpha 90.29(3) _cell_angle_beta 92.81(3) _cell_angle_gamma 100.88(3) _cell_volume 6777(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used **** _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 27.47 _exptl_crystal_description Block _exptl_crystal_colour Brown _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.525 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3124 _exptl_absorpt_coefficient_mu 1.244 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.92 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scans with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 68419 _diffrn_reflns_av_R_equivalents 0.0299 _diffrn_reflns_av_sigmaI/netI 0.0470 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 0.93 _diffrn_reflns_theta_max 27.48 _reflns_number_total 30886 _reflns_number_gt 24031 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXH-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+28.6357P] 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 30886 _refine_ls_number_parameters 1774 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0782 _refine_ls_R_factor_gt 0.0587 _refine_ls_wR_factor_ref 0.1473 _refine_ls_wR_factor_gt 0.1346 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru -0.50545(2) 0.286043(19) 0.345594(16) 0.02323(8) Uani 1 1 d . A . N1 N -0.5945(2) 0.35242(19) 0.34378(19) 0.0282(9) Uani 1 1 d . . . C1 C -0.5695(3) 0.4178(3) 0.3511(3) 0.0400(14) Uani 1 1 d . . . H1A H -0.5072 0.4361 0.3563 0.048 Uiso 1 1 calc R . . C2 C -0.6304(4) 0.4594(3) 0.3514(4) 0.058(2) Uani 1 1 d . . . H2A H -0.6101 0.5053 0.3561 0.070 Uiso 1 1 calc R . . C3 C -0.7220(4) 0.4332(3) 0.3448(3) 0.0514(17) Uani 1 1 d . . . C4 C -0.7485(3) 0.3663(2) 0.3367(3) 0.0375(13) Uani 1 1 d . . . H4A H -0.8105 0.3471 0.3323 0.045 Uiso 1 1 calc R . . C5 C -0.6836(3) 0.3272(2) 0.3349(2) 0.0258(10) Uani 1 1 d . . . C6 C -0.7052(3) 0.2556(2) 0.32375(19) 0.0205(8) Uani 1 1 d . . . C7 C -0.7920(3) 0.2217(2) 0.3102(2) 0.0230(9) Uani 1 1 d . . . H7A H -0.8413 0.2440 0.3084 0.028 Uiso 1 1 calc R . . C8 C -0.8053(3) 0.1547(2) 0.2993(2) 0.0253(9) Uani 1 1 d . . . C9 C -0.7331(3) 0.1234(2) 0.3021(3) 0.0344(12) Uani 1 1 d . . . H9A H -0.7411 0.0775 0.2948 0.041 Uiso 1 1 calc R . . C10 C -0.6485(3) 0.1602(2) 0.3157(2) 0.0309(11) Uani 1 1 d . . . H10A H -0.5987 0.1385 0.3176 0.037 Uiso 1 1 calc R . . N2 N -0.6331(2) 0.22538(18) 0.32637(17) 0.0224(8) Uani 1 1 d . . . I1 I -0.81424(3) 0.495528(19) 0.34846(3) 0.0795(2) Uani 1 1 d . . . I2 I -0.93482(2) 0.100497(16) 0.280141(17) 0.03616(9) Uani 1 1 d . . . C11 C -0.4345(3) 0.2146(3) 0.3444(2) 0.0307(11) Uani 1 1 d . . . C12 C -0.3941(3) 0.1698(3) 0.3433(3) 0.0381(12) Uani 1 1 d . . . C13 C -0.3381(3) 0.1226(3) 0.3363(3) 0.0400(13) Uani 1 1 d . . . C14 C -0.3446(4) 0.0664(3) 0.3729(4) 0.062(2) Uani 1 1 d . . . H14A H -0.3892 0.0587 0.4024 0.074 Uiso 1 1 calc R . . C15 C -0.2886(4) 0.0228(3) 0.3672(4) 0.065(2) Uani 1 1 d . . . H15A H -0.2936 -0.0144 0.3927 0.078 Uiso 1 1 calc R . . C16 C -0.2250(4) 0.0331(3) 0.3242(3) 0.0514(17) Uani 1 1 d . . . C17 C -0.2192(4) 0.0850(3) 0.2855(3) 0.0504(16) Uani 1 1 d . . . H17A H -0.1772 0.0902 0.2543 0.060 Uiso 1 1 calc R . . C18 C -0.2750(4) 0.1295(3) 0.2921(3) 0.0453(14) Uani 1 1 d . . . H18A H -0.2701 0.1659 0.2656 0.054 Uiso 1 1 calc R . . N3 N -0.1647(4) -0.0130(3) 0.3171(3) 0.0579(16) Uani 1 1 d . . . O1 O -0.1715(4) -0.0589(3) 0.3527(3) 0.0855(19) Uani 1 1 d . . . O2 O -0.1120(3) -0.0049(2) 0.2765(3) 0.0661(15) Uani 1 1 d . . . C19 C -0.3970(3) 0.3552(3) 0.3621(2) 0.0324(11) Uani 1 1 d . . . C20 C -0.3326(3) 0.3987(3) 0.3722(3) 0.0394(13) Uani 1 1 d . . . C21 C -0.2484(3) 0.4420(2) 0.3800(3) 0.0361(12) Uani 1 1 d . . . C22 C -0.2127(3) 0.4648(3) 0.4389(3) 0.0411(13) Uani 1 1 d . . . H22A H -0.2469 0.4527 0.4735 0.049 Uiso 1 1 calc R . . C23 C -0.1292(4) 0.5041(3) 0.4463(3) 0.0400(13) Uani 1 1 d . . . H23A H -0.1055 0.5192 0.4858 0.048 Uiso 1 1 calc R . . C24 C -0.0806(3) 0.5212(2) 0.3958(3) 0.0338(12) Uani 1 1 d . . . C25 C -0.1116(4) 0.4998(2) 0.3375(3) 0.0371(12) Uani 1 1 d . . . H25A H -0.0760 0.5117 0.3035 0.045 Uiso 1 1 calc R . . C26 C -0.1961(4) 0.4606(2) 0.3303(3) 0.0375(12) Uani 1 1 d . . . H26A H -0.2190 0.4460 0.2905 0.045 Uiso 1 1 calc R . . N4 N 0.0087(3) 0.5621(2) 0.4039(3) 0.0414(12) Uani 1 1 d . . . O3 O 0.0511(3) 0.57850(19) 0.3575(2) 0.0465(10) Uani 1 1 d . . . O4 O 0.0384(3) 0.5790(2) 0.4555(2) 0.0580(13) Uani 1 1 d . . . P1 P -0.47532(7) 0.30617(6) 0.24240(5) 0.0207(2) Uani 1 1 d . . . C1A C -0.5222(3) 0.2441(2) 0.1839(2) 0.0247(9) Uani 1 1 d . . . C1B C -0.5230(3) 0.1793(2) 0.1976(3) 0.0339(11) Uani 1 1 d . . . H1BA H -0.5071 0.1678 0.2379 0.041 Uiso 1 1 calc R . . C1C C -0.5468(4) 0.1306(3) 0.1527(3) 0.0526(17) Uani 1 1 d . . . H1CA H -0.5493 0.0859 0.1629 0.063 Uiso 1 1 calc R . . C1D C -0.5666(4) 0.1472(4) 0.0933(3) 0.059(2) Uani 1 1 d . . . H1DA H -0.5808 0.1142 0.0624 0.071 Uiso 1 1 calc R . . C1E C -0.5656(4) 0.2114(4) 0.0793(3) 0.0476(16) Uani 1 1 d . . . H1EA H -0.5795 0.2228 0.0385 0.057 Uiso 1 1 calc R . . C1F C -0.5447(3) 0.2602(3) 0.1240(2) 0.0333(11) Uani 1 1 d . . . H1FA H -0.5456 0.3045 0.1139 0.040 Uiso 1 1 calc R . . C1G C -0.5151(3) 0.3802(2) 0.2188(2) 0.0271(10) Uani 1 1 d . . . C1H C -0.6062(3) 0.3771(3) 0.2024(3) 0.0346(11) Uani 1 1 d . . . H1HA H -0.6445 0.3356 0.1962 0.042 Uiso 1 1 calc R . . C1I C -0.6413(4) 0.4338(3) 0.1950(3) 0.0472(15) Uani 1 1 d . . . H1IA H -0.7031 0.4312 0.1836 0.057 Uiso 1 1 calc R . . C1J C -0.5852(4) 0.4945(3) 0.2046(3) 0.0540(17) Uani 1 1 d . . . H1JA H -0.6090 0.5334 0.2003 0.065 Uiso 1 1 calc R . . C1K C -0.4946(4) 0.4984(3) 0.2204(3) 0.0452(14) Uani 1 1 d . . . H1KA H -0.4566 0.5400 0.2267 0.054 Uiso 1 1 calc R . . C1L C -0.4593(3) 0.4420(2) 0.2271(2) 0.0316(11) Uani 1 1 d . . . H1LA H -0.3970 0.4451 0.2374 0.038 Uiso 1 1 calc R . . C1M C -0.3585(3) 0.3208(2) 0.2192(2) 0.0231(9) Uani 1 1 d . . . C1N C -0.2897(3) 0.3044(2) 0.2559(2) 0.0261(9) Uani 1 1 d . . . H1NA H -0.3008 0.2895 0.2962 0.031 Uiso 1 1 calc R . . C1O C -0.2039(3) 0.3097(2) 0.2338(2) 0.0316(11) Uani 1 1 d . . . H1OA H -0.1568 0.2985 0.2594 0.038 Uiso 1 1 calc R . . C1P C -0.1863(3) 0.3309(2) 0.1755(2) 0.0297(10) Uani 1 1 d . . . H1PA H -0.1278 0.3340 0.1608 0.036 Uiso 1 1 calc R . . C1Q C -0.2549(3) 0.3476(2) 0.1387(2) 0.0303(10) Uani 1 1 d . . . H1QA H -0.2434 0.3623 0.0984 0.036 Uiso 1 1 calc R . . C1R C -0.3403(3) 0.3431(2) 0.1602(2) 0.0274(10) Uani 1 1 d . . . H1RA H -0.3868 0.3552 0.1348 0.033 Uiso 1 1 calc R . . P2 P -0.51302(11) 0.2707(2) 0.45185(8) 0.1220(14) Uani 1 1 d . . . C2A C -0.4114(3) 0.2866(3) 0.5003(2) 0.0354(12) Uani 1 1 d . A . C2B C -0.3269(4) 0.2873(3) 0.4776(2) 0.0448(14) Uani 1 1 d . . . H2BA H -0.3223 0.2757 0.4361 0.054 Uiso 1 1 calc R A . C2C C -0.2490(4) 0.3050(3) 0.5154(3) 0.0397(12) Uani 1 1 d . A . H2CA H -0.1917 0.3050 0.4998 0.048 Uiso 1 1 calc R . . C2D C -0.2559(4) 0.3223(3) 0.5752(3) 0.0520(16) Uani 1 1 d . . . H2DA H -0.2032 0.3366 0.6005 0.062 Uiso 1 1 calc R A . C2E C -0.3393(4) 0.3190(4) 0.5983(3) 0.066(2) Uani 1 1 d . A . H2EA H -0.3438 0.3290 0.6402 0.079 Uiso 1 1 calc R . . C2F C -0.4165(4) 0.3013(3) 0.5614(2) 0.0384(12) Uani 1 1 d . . . H2FA H -0.4736 0.2993 0.5781 0.046 Uiso 1 1 calc R A . C2G C -0.5407(7) 0.3698(5) 0.4775(4) 0.029(2) Uani 0.50 1 d P A -1 C2H C -0.4743(8) 0.4235(6) 0.4887(5) 0.040(3) Uani 0.50 1 d PD A -1 H2HA H -0.4131 0.4188 0.4904 0.048 Uiso 0.50 1 calc PR A -1 C2I C -0.4957(12) 0.4853(8) 0.4974(9) 0.050(4) Uani 0.50 1 d PD A -1 H2IC H -0.4493 0.5229 0.5028 0.060 Uiso 0.50 1 calc PR A -1 C2J C -0.5860(9) 0.4912(8) 0.4983(6) 0.062(4) Uani 0.50 1 d PD A -1 H2JA H -0.6012 0.5327 0.5059 0.074 Uiso 0.50 1 calc PR A -1 C2K C -0.6526(9) 0.4369(7) 0.4881(5) 0.054(4) Uani 0.50 1 d P A -1 H2KA H -0.7142 0.4403 0.4888 0.065 Uiso 0.50 1 calc PR A -1 C2L C -0.6279(7) 0.3765(6) 0.4767(4) 0.034(2) Uani 0.50 1 d P A -1 H2LA H -0.6737 0.3391 0.4682 0.041 Uiso 0.50 1 calc PR A -1 C2M C -0.5877(7) 0.2263(7) 0.4857(5) 0.037(2) Uani 0.50 1 d P A -1 C2N C -0.5906(9) 0.1638(7) 0.4640(6) 0.039(3) Uani 0.50 1 d P A -1 H2NA H -0.5502 0.1572 0.4338 0.046 Uiso 0.50 1 calc PR A -1 C2O C -0.6500(9) 0.1098(7) 0.4843(7) 0.058(4) Uani 0.50 1 d P A -1 H2OA H -0.6525 0.0674 0.4670 0.069 Uiso 0.50 1 calc PR A -1 C2P C -0.7061(10) 0.1197(8) 0.5310(7) 0.065(4) Uani 0.50 1 d P A -1 H2PA H -0.7472 0.0837 0.5461 0.078 Uiso 0.50 1 calc PR A -1 C2Q C -0.7018(9) 0.1806(9) 0.5544(6) 0.056(4) Uani 0.50 1 d P A -1 H2QA H -0.7357 0.1848 0.5891 0.068 Uiso 0.50 1 calc PR A -1 C2R C -0.650(3) 0.239(2) 0.5313(16) 0.063(11) Uani 0.50 1 d P A -1 H2RA H -0.6560 0.2813 0.5441 0.075 Uiso 0.50 1 calc PR A -1 C2G' C -0.5323(11) 0.1604(6) 0.4631(5) 0.046(3) Uani 0.50 1 d P A -2 C2H' C -0.4635(10) 0.1293(6) 0.4874(5) 0.052(3) Uani 0.50 1 d P A -2 H2HB H -0.4061 0.1546 0.4993 0.062 Uiso 0.50 1 calc PR A -2 C2I' C -0.4796(14) 0.0622(7) 0.4940(6) 0.076(5) Uani 0.50 1 d P A -2 H2IA H -0.4332 0.0414 0.5104 0.091 Uiso 0.50 1 calc PR A -2 C2J' C -0.5618(17) 0.0254(8) 0.4771(7) 0.095(7) Uani 0.50 1 d P A -2 H2JB H -0.5716 -0.0208 0.4815 0.114 Uiso 0.50 1 calc PR A -2 C2K' C -0.6307(16) 0.0543(8) 0.4537(8) 0.100(8) Uani 0.50 1 d P A -2 H2KB H -0.6879 0.0282 0.4429 0.120 Uiso 0.50 1 calc PR A -2 C2L' C -0.6156(11) 0.1231(8) 0.4459(6) 0.064(5) Uani 0.50 1 d P A -2 H2LB H -0.6622 0.1435 0.4291 0.077 Uiso 0.50 1 calc PR A -2 C2M' C -0.6058(7) 0.2683(7) 0.4964(5) 0.040(3) Uani 0.50 1 d P A -2 C2N' C -0.6308(8) 0.3272(8) 0.4885(5) 0.050(3) Uani 0.50 1 d P A -2 H2NB H -0.6009 0.3581 0.4610 0.060 Uiso 0.50 1 calc PR A -2 C2O' C -0.7032(9) 0.3419(8) 0.5225(6) 0.059(4) Uani 0.50 1 d P A -2 H2OC H -0.7222 0.3828 0.5184 0.070 Uiso 0.50 1 calc PR A -2 C2P' C -0.7444(7) 0.2944(6) 0.5614(5) 0.043(3) Uani 0.50 1 d P A -2 H2PB H -0.7950 0.3027 0.5820 0.052 Uiso 0.50 1 calc PR A -2 C2Q' C -0.7171(8) 0.2370(8) 0.5719(6) 0.054(3) Uani 0.50 1 d P A -2 H2QB H -0.7460 0.2066 0.6002 0.064 Uiso 0.50 1 calc PR A -2 C2R' C -0.6444(18) 0.2237(18) 0.5395(12) 0.033(6) Uani 0.50 1 d P A -2 H2RB H -0.6218 0.1847 0.5469 0.039 Uiso 0.50 1 calc PR A -2 Ru1A Ru 0.19670(2) 0.236254(16) -0.151052(15) 0.01817(8) Uani 1 1 d . . . N1A N 0.1101(2) 0.28733(17) -0.10390(16) 0.0211(7) Uani 1 1 d . . . C1A' C 0.1358(3) 0.3445(2) -0.0726(2) 0.0232(9) Uani 1 1 d . . . H1AA H 0.1983 0.3621 -0.0674 0.028 Uiso 1 1 calc R . . C2A' C 0.0765(3) 0.3785(2) -0.0479(2) 0.0267(10) Uani 1 1 d . . . H2AA H 0.0976 0.4188 -0.0265 0.032 Uiso 1 1 calc R . . C3A C -0.0151(3) 0.3527(2) -0.0547(2) 0.0281(10) Uani 1 1 d . . . C4A C -0.0435(3) 0.2943(2) -0.0867(2) 0.0284(10) Uani 1 1 d . . . H4AA H -0.1057 0.2758 -0.0919 0.034 Uiso 1 1 calc R . . C5A C 0.0205(3) 0.2629(2) -0.1112(2) 0.0228(9) Uani 1 1 d . . . C6A C -0.0037(3) 0.2025(2) -0.1489(2) 0.0225(9) Uani 1 1 d . . . C7A C -0.0919(3) 0.1685(2) -0.1579(2) 0.0291(10) Uani 1 1 d . . . H7AA H -0.1402 0.1842 -0.1406 0.035 Uiso 1 1 calc R . . C8A C -0.1076(3) 0.1110(2) -0.1927(2) 0.0321(11) Uani 1 1 d . . . C9A C -0.0366(3) 0.0898(2) -0.2185(2) 0.0279(10) Uani 1 1 d . . . H9AA H -0.0463 0.0509 -0.2428 0.033 Uiso 1 1 calc R . . C10A C 0.0485(3) 0.1263(2) -0.20800(19) 0.0220(9) Uani 1 1 d . . . H10B H 0.0972 0.1118 -0.2259 0.026 Uiso 1 1 calc R . . N2A N 0.0664(2) 0.18174(17) -0.17353(16) 0.0202(7) Uani 1 1 d . . . I1A I -0.10893(2) 0.403241(17) -0.019958(17) 0.03711(9) Uani 1 1 d . . . I2A I -0.23674(2) 0.05416(2) -0.20408(2) 0.05441(13) Uani 1 1 d . . . C11A C 0.2621(3) 0.1816(2) -0.2000(2) 0.0210(8) Uani 1 1 d . . . C12A C 0.3029(3) 0.1467(2) -0.2281(2) 0.0259(9) Uani 1 1 d . . . C13A C 0.3646(3) 0.1109(2) -0.2520(2) 0.0270(10) Uani 1 1 d . . . C14A C 0.4096(4) 0.1299(3) -0.3058(3) 0.0431(13) Uani 1 1 d . . . H14B H 0.3950 0.1654 -0.3289 0.052 Uiso 1 1 calc R . . C15A C 0.4744(4) 0.0972(3) -0.3250(4) 0.0574(18) Uani 1 1 d . . . H15B H 0.5056 0.1104 -0.3607 0.069 Uiso 1 1 calc R . . C16A C 0.4936(4) 0.0448(3) -0.2914(4) 0.0563(18) Uani 1 1 d . . . C17A C 0.4505(4) 0.0245(3) -0.2399(3) 0.0421(14) Uani 1 1 d . . . H17B H 0.4648 -0.0118 -0.2179 0.050 Uiso 1 1 calc R . . C18A C 0.3861(3) 0.0573(3) -0.2200(2) 0.0342(11) Uani 1 1 d . . . H18B H 0.3558 0.0434 -0.1841 0.041 Uiso 1 1 calc R . . N3A N 0.5625(5) 0.0097(4) -0.3109(5) 0.093(3) Uani 1 1 d . . . O1A O 0.5953(8) 0.0234(6) -0.3588(6) 0.223(7) Uani 1 1 d . . . O2A O 0.5857(3) -0.0305(2) -0.2777(3) 0.0814(19) Uani 1 1 d . . . C19A C 0.3087(3) 0.2967(2) -0.1200(2) 0.0237(9) Uani 1 1 d . . . C20A C 0.3730(3) 0.3348(2) -0.0978(2) 0.0265(10) Uani 1 1 d . . . C21A C 0.4511(3) 0.3779(2) -0.0730(2) 0.0268(10) Uani 1 1 d . . . C22A C 0.5196(4) 0.3543(3) -0.0398(3) 0.0363(12) Uani 1 1 d . . . H22B H 0.5121 0.3088 -0.0316 0.044 Uiso 1 1 calc R . . C23A C 0.5975(3) 0.3953(3) -0.0189(3) 0.0381(12) Uani 1 1 d . . . H23B H 0.6431 0.3783 0.0034 0.046 Uiso 1 1 calc R . . C24A C 0.6084(3) 0.4613(3) -0.0306(3) 0.0357(12) Uani 1 1 d . . . C25A C 0.5420(4) 0.4874(3) -0.0623(3) 0.0421(13) Uani 1 1 d . . . H25B H 0.5501 0.5330 -0.0698 0.051 Uiso 1 1 calc R . . C26A C 0.4645(3) 0.4459(3) -0.0827(3) 0.0380(12) Uani 1 1 d . . . H26B H 0.4186 0.4636 -0.1040 0.046 Uiso 1 1 calc R . . N4A N 0.6918(3) 0.5049(2) -0.0102(2) 0.0436(12) Uani 1 1 d . . . O3A O 0.7023(3) 0.5631(2) -0.0240(3) 0.0648(14) Uani 1 1 d . . . O4A O 0.7483(2) 0.4818(2) 0.0207(2) 0.0492(11) Uani 1 1 d . . . P1A P 0.19275(7) 0.30550(5) -0.23540(5) 0.0212(2) Uani 1 1 d . . . C1AA C 0.2965(3) 0.3381(2) -0.2732(2) 0.0273(10) Uani 1 1 d . . . C1BA C 0.2952(4) 0.3876(3) -0.3165(3) 0.0429(14) Uani 1 1 d . . . H1BB H 0.2423 0.4053 -0.3236 0.051 Uiso 1 1 calc R . . C1CA C 0.3703(4) 0.4106(3) -0.3489(3) 0.0520(16) Uani 1 1 d . . . H1CB H 0.3696 0.4450 -0.3771 0.062 Uiso 1 1 calc R . . C1DA C 0.4455(4) 0.3841(3) -0.3405(2) 0.0414(14) Uani 1 1 d . . . H1DB H 0.4961 0.3991 -0.3641 0.050 Uiso 1 1 calc R . . C1EA C 0.4488(3) 0.3360(3) -0.2983(3) 0.0369(12) Uani 1 1 d . . . H1EB H 0.5018 0.3182 -0.2926 0.044 Uiso 1 1 calc R . . C1FA C 0.3742(3) 0.3130(2) -0.2635(2) 0.0288(10) Uani 1 1 d . . . H1FB H 0.3771 0.2805 -0.2336 0.035 Uiso 1 1 calc R . . C1GA C 0.1541(3) 0.3799(2) -0.2132(2) 0.0267(10) Uani 1 1 d . . . C1HA C 0.2174(3) 0.4339(2) -0.1913(2) 0.0323(11) Uani 1 1 d . . . H1HB H 0.2798 0.4332 -0.1924 0.039 Uiso 1 1 calc R . . C1IA C 0.1896(4) 0.4885(2) -0.1681(3) 0.0383(12) Uani 1 1 d . . . H1IB H 0.2332 0.5249 -0.1532 0.046 Uiso 1 1 calc R . . C1JA C 0.1002(4) 0.4907(3) -0.1664(3) 0.0425(13) Uani 1 1 d . . . H1JB H 0.0819 0.5287 -0.1512 0.051 Uiso 1 1 calc R . . C1KA C 0.0362(4) 0.4373(3) -0.1870(3) 0.0376(12) Uani 1 1 d . . . H1KB H -0.0259 0.4385 -0.1852 0.045 Uiso 1 1 calc R . . C1LA C 0.0629(3) 0.3821(2) -0.2101(2) 0.0300(10) Uani 1 1 d . . . H1LB H 0.0188 0.3455 -0.2240 0.036 Uiso 1 1 calc R . . C1MA C 0.1189(3) 0.2719(2) -0.3015(2) 0.0246(9) Uani 1 1 d . . . C1NA C 0.0645(3) 0.3078(3) -0.3355(2) 0.0332(11) Uani 1 1 d . . . H1NB H 0.0640 0.3519 -0.3242 0.040 Uiso 1 1 calc R . . C1OA C 0.0113(3) 0.2793(3) -0.3856(2) 0.0365(12) Uani 1 1 d . . . H1OB H -0.0256 0.3040 -0.4080 0.044 Uiso 1 1 calc R . . C1PA C 0.0117(4) 0.2156(3) -0.4028(2) 0.0371(12) Uani 1 1 d . . . H1PB H -0.0256 0.1961 -0.4366 0.044 Uiso 1 1 calc R . . C1QA C 0.0666(3) 0.1802(2) -0.3706(2) 0.0323(11) Uani 1 1 d . . . H1QB H 0.0675 0.1363 -0.3827 0.039 Uiso 1 1 calc R . . C1RA C 0.1206(3) 0.2083(2) -0.3206(2) 0.0274(10) Uani 1 1 d . . . H1RB H 0.1590 0.1838 -0.2994 0.033 Uiso 1 1 calc R . . P2A P 0.21897(8) 0.16146(6) -0.07335(5) 0.0230(2) Uani 1 1 d . . . C2AA C 0.1316(3) 0.0874(2) -0.0813(2) 0.0287(10) Uani 1 1 d . . . C2BA C 0.0497(3) 0.0854(3) -0.0550(2) 0.0341(11) Uani 1 1 d . . . H2BB H 0.0413 0.1203 -0.0291 0.041 Uiso 1 1 calc R . . C2CA C -0.0203(4) 0.0321(3) -0.0667(2) 0.0427(14) Uani 1 1 d . . . H2CB H -0.0766 0.0310 -0.0491 0.051 Uiso 1 1 calc R . . C2DA C -0.0081(4) -0.0190(3) -0.1038(3) 0.0475(16) Uani 1 1 d . . . H2DB H -0.0554 -0.0557 -0.1108 0.057 Uiso 1 1 calc R . . C2EA C 0.0730(4) -0.0169(3) -0.1307(3) 0.0419(14) Uani 1 1 d . . . H2EB H 0.0813 -0.0522 -0.1561 0.050 Uiso 1 1 calc R . . C2FA C 0.1420(4) 0.0366(2) -0.1205(2) 0.0324(11) Uani 1 1 d . . . H2FB H 0.1968 0.0387 -0.1404 0.039 Uiso 1 1 calc R . . C2GA C 0.3232(3) 0.1276(2) -0.0710(2) 0.0270(10) Uani 1 1 d . . . C2HA C 0.4021(3) 0.1651(2) -0.0923(2) 0.0286(10) Uani 1 1 d . . . H2HC H 0.4012 0.2071 -0.1089 0.034 Uiso 1 1 calc R . . C2IA C 0.4818(3) 0.1408(3) -0.0890(2) 0.0356(11) Uani 1 1 d . . . H2IB H 0.5354 0.1671 -0.1024 0.043 Uiso 1 1 calc R . . C2JA C 0.4838(4) 0.0789(3) -0.0665(2) 0.0389(12) Uani 1 1 d . . . H2JC H 0.5383 0.0625 -0.0651 0.047 Uiso 1 1 calc R . . C2KA C 0.4064(4) 0.0413(3) -0.0460(2) 0.0386(12) Uani 1 1 d . . . H2KC H 0.4074 -0.0012 -0.0307 0.046 Uiso 1 1 calc R . . C2LA C 0.3267(4) 0.0655(2) -0.0479(2) 0.0332(11) Uani 1 1 d . . . H2LC H 0.2739 0.0394 -0.0332 0.040 Uiso 1 1 calc R . . C2MA C 0.2164(3) 0.1858(2) 0.0071(2) 0.0275(10) Uani 1 1 d . . . C2NA C 0.2023(3) 0.1399(3) 0.0539(2) 0.0361(12) Uani 1 1 d . . . H2ND H 0.1906 0.0944 0.0441 0.043 Uiso 1 1 calc R . . C2OA C 0.2052(4) 0.1604(3) 0.1144(2) 0.0442(15) Uani 1 1 d . . . H2OD H 0.1960 0.1289 0.1458 0.053 Uiso 1 1 calc R . . C2PA C 0.2215(3) 0.2266(3) 0.1288(2) 0.0426(14) Uani 1 1 d . . . H2PC H 0.2223 0.2406 0.1702 0.051 Uiso 1 1 calc R . . C2QA C 0.2368(3) 0.2724(3) 0.0832(2) 0.0344(11) Uani 1 1 d . . . H2QD H 0.2487 0.3179 0.0933 0.041 Uiso 1 1 calc R . . C2RA C 0.2346(3) 0.2524(3) 0.0224(2) 0.0289(10) Uani 1 1 d . . . H2RC H 0.2456 0.2841 -0.0087 0.035 Uiso 1 1 calc R . . C101 C -0.080(2) -0.0092(14) 0.5471(15) 0.33(2) Uani 1 1 d . . . H10C H -0.0620 -0.0295 0.5848 0.498 Uiso 1 1 calc R . . H10D H -0.0265 0.0106 0.5259 0.498 Uiso 1 1 calc R . . H10E H -0.1178 -0.0426 0.5206 0.498 Uiso 1 1 calc R . . C102 C -0.1258(17) 0.0363(9) 0.5606(10) 0.182(8) Uani 1 1 d . . . C103 C -0.1522(11) 0.0525(7) 0.6129(6) 0.117(5) Uani 1 1 d . . . H10F H -0.1338 0.0330 0.6492 0.140 Uiso 1 1 calc R . . C104 C -0.2072(14) 0.0981(11) 0.6154(9) 0.182(8) Uani 1 1 d . . . H10G H -0.2219 0.1101 0.6550 0.218 Uiso 1 1 calc R . . C105 C -0.2420(17) 0.1272(11) 0.5687(8) 0.259(17) Uani 1 1 d . . . H10H H -0.2867 0.1534 0.5716 0.311 Uiso 1 1 calc R . . C106 C -0.2043(12) 0.1141(10) 0.5158(9) 0.170(9) Uani 1 1 d . . . H10I H -0.2167 0.1396 0.4818 0.204 Uiso 1 1 calc R . . C107 C -0.1481(14) 0.0667(9) 0.5042(7) 0.161(8) Uani 1 1 d . . . H10J H -0.1287 0.0570 0.4653 0.193 Uiso 1 1 calc R . . C201 C 0.1032(11) 0.1977(10) 0.4504(5) 0.208(10) Uani 1 1 d . . . H20A H 0.0826 0.1507 0.4421 0.313 Uiso 1 1 calc R . . H20B H 0.1146 0.2053 0.4944 0.313 Uiso 1 1 calc R . . H20C H 0.1588 0.2131 0.4294 0.313 Uiso 1 1 calc R . . C202 C 0.0318(8) 0.2347(6) 0.4274(4) 0.084(3) Uani 1 1 d . . . C203 C 0.0549(6) 0.2995(7) 0.4357(4) 0.091(3) Uani 1 1 d . . . H20D H 0.1124 0.3177 0.4539 0.109 Uiso 1 1 calc R . . C204 C -0.0041(7) 0.3406(4) 0.4179(4) 0.077(2) Uani 1 1 d . . . H20E H 0.0139 0.3867 0.4234 0.092 Uiso 1 1 calc R . . C205 C -0.0867(5) 0.3155(4) 0.3929(3) 0.0604(18) Uani 1 1 d . . . H20F H -0.1271 0.3434 0.3807 0.072 Uiso 1 1 calc R . . C206 C -0.1103(5) 0.2500(4) 0.3858(3) 0.0640(19) Uani 1 1 d . . . H20G H -0.1686 0.2312 0.3693 0.077 Uiso 1 1 calc R . . C207 C -0.0507(8) 0.2102(4) 0.4022(4) 0.078(3) Uani 1 1 d . . . H20H H -0.0680 0.1642 0.3956 0.094 Uiso 1 1 calc R . . C301 C -0.1707(7) 0.2682(7) 0.7219(5) 0.135(5) Uani 1 1 d . . . H30A H -0.1850 0.2297 0.6946 0.202 Uiso 1 1 calc R . . H30B H -0.1190 0.2643 0.7494 0.202 Uiso 1 1 calc R . . H30C H -0.1561 0.3079 0.6976 0.202 Uiso 1 1 calc R . . C302 C -0.2468(6) 0.2720(5) 0.7572(4) 0.075(2) Uani 1 1 d . . . C303 C -0.2423(7) 0.3260(5) 0.7988(5) 0.092(3) Uani 1 1 d . . . H30D H -0.1889 0.3583 0.8033 0.111 Uiso 1 1 calc R . . C304 C -0.3156(7) 0.3313(5) 0.8327(4) 0.085(3) Uani 1 1 d . . . H30E H -0.3115 0.3660 0.8616 0.102 Uiso 1 1 calc R . . C305 C -0.3934(7) 0.2866(4) 0.8244(4) 0.079(2) Uani 1 1 d . . . H30F H -0.4443 0.2911 0.8465 0.094 Uiso 1 1 calc R . . C306 C -0.3986(6) 0.2355(4) 0.7846(4) 0.075(2) Uani 1 1 d . . . H30G H -0.4529 0.2041 0.7794 0.091 Uiso 1 1 calc R . . C307 C -0.3260(5) 0.2291(4) 0.7519(4) 0.073(2) Uani 1 1 d . . . H30H H -0.3315 0.1930 0.7244 0.087 Uiso 1 1 calc R . . C401 C 0.7185(8) 0.1422(6) 0.1317(4) 0.110(4) Uani 1 1 d . . . H40A H 0.7494 0.1057 0.1409 0.165 Uiso 1 1 calc R . . H40B H 0.6559 0.1305 0.1433 0.165 Uiso 1 1 calc R . . H40C H 0.7488 0.1813 0.1548 0.165 Uiso 1 1 calc R . . C402 C 0.7205(5) 0.1555(4) 0.0664(4) 0.066(2) Uani 1 1 d . . . C403 C 0.6830(5) 0.2058(4) 0.0411(4) 0.076(3) Uani 1 1 d . . . H40D H 0.6542 0.2315 0.0667 0.091 Uiso 1 1 calc R . . C404 C 0.6863(5) 0.2195(4) -0.0203(4) 0.071(2) Uani 1 1 d . . . H40E H 0.6630 0.2558 -0.0360 0.085 Uiso 1 1 calc R . . C405 C 0.7231(4) 0.1809(4) -0.0584(4) 0.0602(18) Uani 1 1 d . . . H40F H 0.7227 0.1886 -0.1010 0.072 Uiso 1 1 calc R . . C406 C 0.7610(5) 0.1307(4) -0.0342(4) 0.0635(19) Uani 1 1 d . . . H40G H 0.7874 0.1040 -0.0606 0.076 Uiso 1 1 calc R . . C407 C 0.7613(5) 0.1185(4) 0.0271(4) 0.0640(19) Uani 1 1 d . . . H40H H 0.7894 0.0845 0.0430 0.077 Uiso 1 1 calc R . . C501 C -0.0097(7) 0.2248(6) 0.0737(6) 0.126(5) Uani 1 1 d . . . H50A H -0.0364 0.1808 0.0870 0.189 Uiso 1 1 calc R . . H50B H 0.0449 0.2230 0.0522 0.189 Uiso 1 1 calc R . . H50C H -0.0529 0.2415 0.0462 0.189 Uiso 1 1 calc R . . C502 C 0.0144(5) 0.2714(4) 0.1304(4) 0.070(2) Uani 1 1 d . . . C503 C -0.0006(7) 0.2472(7) 0.1841(5) 0.109(4) Uani 1 1 d . . . H50D H -0.0238 0.2018 0.1883 0.131 Uiso 1 1 calc R . . C504 C 0.0161(5) 0.2850(6) 0.2320(5) 0.080(3) Uani 1 1 d . . . H50E H 0.0044 0.2644 0.2701 0.096 Uiso 1 1 calc R . . C505 C 0.0474(5) 0.3490(7) 0.2343(5) 0.095(4) Uani 1 1 d . . . H50F H 0.0542 0.3734 0.2715 0.114 Uiso 1 1 calc R . . C506 C 0.0727(5) 0.3822(6) 0.1708(6) 0.108(4) Uani 1 1 d . . . H50G H 0.0986 0.4271 0.1660 0.129 Uiso 1 1 calc R . . C507 C 0.0515(4) 0.3357(4) 0.1222(3) 0.0570(17) Uani 1 1 d . . . H50J H 0.0636 0.3501 0.0819 0.068 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 0.01433(15) 0.0360(2) 0.01911(17) -0.00566(14) -0.00030(12) 0.00449(14) N1 0.0170(17) 0.032(2) 0.034(2) -0.0151(17) 0.0043(15) 0.0008(15) C1 0.021(2) 0.035(3) 0.060(4) -0.027(3) 0.010(2) -0.007(2) C2 0.031(3) 0.029(3) 0.110(6) -0.035(3) 0.027(3) -0.008(2) C3 0.026(3) 0.030(3) 0.099(5) -0.023(3) 0.016(3) 0.004(2) C4 0.019(2) 0.028(3) 0.065(4) -0.013(2) 0.008(2) 0.0020(19) C5 0.019(2) 0.024(2) 0.033(3) -0.0086(19) 0.0013(18) 0.0032(17) C6 0.021(2) 0.023(2) 0.018(2) -0.0043(16) 0.0008(16) 0.0047(16) C7 0.023(2) 0.022(2) 0.025(2) -0.0034(17) 0.0014(17) 0.0061(17) C8 0.022(2) 0.022(2) 0.030(2) -0.0051(18) 0.0029(18) 0.0012(17) C9 0.028(2) 0.015(2) 0.060(3) -0.002(2) 0.006(2) 0.0028(18) C10 0.021(2) 0.026(2) 0.049(3) 0.005(2) 0.008(2) 0.0103(18) N2 0.0210(17) 0.0251(19) 0.0222(19) -0.0012(15) 0.0019(14) 0.0067(15) I1 0.0428(2) 0.02409(19) 0.1760(6) -0.0125(3) 0.0396(3) 0.00895(16) I2 0.02465(15) 0.02610(16) 0.0545(2) -0.01198(14) 0.00185(14) -0.00294(12) C11 0.019(2) 0.041(3) 0.031(3) 0.011(2) -0.0021(18) 0.004(2) C12 0.022(2) 0.037(3) 0.054(3) 0.012(2) -0.008(2) 0.004(2) C13 0.024(2) 0.031(3) 0.064(4) 0.004(3) -0.012(2) 0.004(2) C14 0.033(3) 0.047(4) 0.107(6) 0.023(4) -0.002(3) 0.012(3) C15 0.042(4) 0.037(3) 0.116(7) 0.019(4) -0.019(4) 0.010(3) C16 0.033(3) 0.033(3) 0.087(5) -0.014(3) -0.025(3) 0.011(2) C17 0.051(4) 0.033(3) 0.068(4) -0.018(3) -0.004(3) 0.013(3) C18 0.058(4) 0.027(3) 0.052(4) -0.005(2) -0.003(3) 0.014(3) N3 0.052(3) 0.037(3) 0.086(5) -0.021(3) -0.027(3) 0.019(3) O1 0.102(5) 0.064(4) 0.102(5) -0.009(3) -0.028(4) 0.052(3) O2 0.051(3) 0.043(3) 0.106(4) -0.033(3) -0.007(3) 0.018(2) C19 0.020(2) 0.046(3) 0.031(3) -0.019(2) -0.0029(18) 0.008(2) C20 0.030(3) 0.046(3) 0.043(3) -0.024(3) -0.007(2) 0.012(2) C21 0.023(2) 0.030(3) 0.055(3) -0.016(2) -0.011(2) 0.011(2) C22 0.027(3) 0.048(3) 0.048(3) -0.023(3) -0.003(2) 0.005(2) C23 0.030(3) 0.042(3) 0.048(3) -0.016(3) -0.011(2) 0.008(2) C24 0.025(2) 0.023(2) 0.053(3) -0.001(2) -0.013(2) 0.0065(19) C25 0.039(3) 0.024(2) 0.046(3) 0.004(2) -0.005(2) 0.004(2) C26 0.043(3) 0.024(2) 0.043(3) -0.003(2) -0.014(2) 0.004(2) N4 0.029(2) 0.027(2) 0.069(4) 0.004(2) -0.011(2) 0.0085(18) O3 0.031(2) 0.032(2) 0.076(3) 0.006(2) 0.000(2) 0.0066(16) O4 0.042(2) 0.053(3) 0.068(3) 0.005(2) -0.028(2) -0.009(2) P1 0.0163(5) 0.0239(6) 0.0216(5) -0.0036(4) -0.0004(4) 0.0030(4) C1A 0.0157(19) 0.034(2) 0.023(2) -0.0055(19) -0.0005(16) 0.0034(17) C1B 0.028(2) 0.034(3) 0.040(3) -0.011(2) -0.008(2) 0.008(2) C1C 0.049(4) 0.043(3) 0.067(4) -0.028(3) -0.023(3) 0.021(3) C1D 0.040(3) 0.082(5) 0.060(4) -0.050(4) -0.023(3) 0.029(3) C1E 0.033(3) 0.085(5) 0.028(3) -0.021(3) -0.009(2) 0.021(3) C1F 0.021(2) 0.050(3) 0.028(3) -0.002(2) -0.0040(19) 0.005(2) C1G 0.026(2) 0.026(2) 0.030(2) -0.0005(19) 0.0004(18) 0.0084(18) C1H 0.024(2) 0.036(3) 0.044(3) 0.002(2) -0.003(2) 0.008(2) C1I 0.031(3) 0.045(3) 0.069(4) 0.007(3) 0.000(3) 0.015(2) C1J 0.052(4) 0.037(3) 0.078(5) 0.012(3) 0.001(3) 0.022(3) C1K 0.043(3) 0.029(3) 0.064(4) 0.006(3) 0.004(3) 0.007(2) C1L 0.026(2) 0.028(2) 0.041(3) 0.003(2) 0.003(2) 0.0037(19) C1M 0.019(2) 0.024(2) 0.026(2) -0.0049(18) 0.0025(17) 0.0023(16) C1N 0.022(2) 0.028(2) 0.028(2) -0.0019(19) 0.0001(18) 0.0049(18) C1O 0.018(2) 0.034(3) 0.042(3) 0.001(2) -0.0012(19) 0.0058(19) C1P 0.021(2) 0.032(3) 0.036(3) -0.002(2) 0.0099(19) 0.0051(19) C1Q 0.028(2) 0.032(3) 0.029(2) -0.004(2) 0.0069(19) 0.0012(19) C1R 0.023(2) 0.030(2) 0.028(2) -0.0008(19) -0.0007(18) 0.0027(18) P2 0.0204(8) 0.327(5) 0.0175(8) 0.0041(14) 0.0002(6) 0.0311(14) C2A 0.025(2) 0.055(3) 0.027(3) 0.000(2) -0.0034(19) 0.014(2) C2B 0.031(3) 0.081(4) 0.026(3) -0.006(3) -0.001(2) 0.021(3) C2C 0.029(3) 0.053(3) 0.038(3) -0.001(3) -0.001(2) 0.010(2) C2D 0.035(3) 0.072(4) 0.042(3) -0.009(3) -0.010(3) -0.003(3) C2E 0.041(3) 0.116(6) 0.035(3) -0.031(4) -0.002(3) -0.002(4) C2F 0.033(3) 0.054(3) 0.027(3) -0.008(2) 0.000(2) 0.007(2) C2G 0.038(5) 0.038(5) 0.019(4) -0.010(4) -0.001(4) 0.025(4) C2H 0.040(6) 0.055(7) 0.030(5) -0.020(5) -0.003(4) 0.019(5) C2I 0.066(8) 0.064(14) 0.024(6) -0.022(9) -0.008(5) 0.026(10) C2J 0.075(10) 0.089(11) 0.034(7) -0.032(7) -0.013(6) 0.053(9) C2K 0.049(7) 0.093(10) 0.033(6) -0.023(6) -0.005(5) 0.050(7) C2L 0.035(5) 0.047(7) 0.021(5) -0.003(5) 0.004(4) 0.008(5) C2M 0.026(5) 0.063(8) 0.026(5) 0.007(5) 0.004(4) 0.014(5) C2N 0.029(6) 0.045(8) 0.041(7) 0.020(6) 0.006(5) 0.004(6) C2O 0.054(8) 0.054(9) 0.067(9) 0.035(8) 0.000(7) 0.016(7) C2P 0.052(8) 0.075(11) 0.064(9) 0.038(8) 0.009(7) 0.001(7) C2Q 0.038(7) 0.096(12) 0.040(7) 0.025(8) 0.013(5) 0.022(8) C2R 0.056(18) 0.08(2) 0.038(12) 0.012(12) -0.005(10) -0.009(13) C2G' 0.066(9) 0.034(6) 0.025(5) 0.006(4) 0.009(6) -0.024(6) C2H' 0.083(10) 0.035(6) 0.035(6) 0.012(5) 0.002(6) 0.006(6) C2I' 0.138(16) 0.047(8) 0.039(7) 0.012(6) 0.010(9) 0.005(9) C2J' 0.18(2) 0.042(8) 0.046(9) 0.019(7) 0.001(11) -0.024(11) C2K' 0.151(19) 0.054(10) 0.059(10) 0.021(8) -0.024(11) -0.067(11) C2L' 0.080(11) 0.059(9) 0.031(7) 0.017(6) -0.008(7) -0.041(8) C2M' 0.020(5) 0.072(9) 0.024(5) -0.011(6) 0.002(4) -0.002(6) C2N' 0.042(7) 0.078(10) 0.022(6) -0.020(6) 0.003(5) -0.005(7) C2O' 0.055(8) 0.082(10) 0.041(7) -0.016(7) -0.011(6) 0.022(7) C2P' 0.028(5) 0.066(8) 0.033(6) -0.004(5) 0.008(4) 0.003(5) C2Q' 0.032(6) 0.085(11) 0.043(7) -0.001(7) 0.010(5) 0.007(6) C2R' 0.020(7) 0.071(15) 0.015(7) 0.006(8) 0.007(5) 0.025(9) Ru1A 0.01810(16) 0.01660(16) 0.01921(16) -0.00117(12) 0.00260(12) 0.00137(12) N1A 0.0209(17) 0.0195(18) 0.0217(18) -0.0001(14) 0.0057(14) -0.0007(14) C1A' 0.020(2) 0.022(2) 0.025(2) -0.0045(17) 0.0011(17) -0.0005(16) C2A' 0.026(2) 0.023(2) 0.028(2) -0.0072(18) 0.0059(18) -0.0040(18) C3A 0.024(2) 0.030(2) 0.030(2) -0.0078(19) 0.0104(18) 0.0030(18) C4A 0.020(2) 0.030(2) 0.032(3) -0.006(2) 0.0083(18) -0.0044(18) C5A 0.023(2) 0.022(2) 0.021(2) 0.0003(17) 0.0055(16) -0.0031(17) C6A 0.024(2) 0.022(2) 0.019(2) -0.0009(17) 0.0023(16) -0.0018(17) C7A 0.022(2) 0.028(2) 0.035(3) -0.007(2) 0.0059(19) -0.0014(18) C8A 0.028(2) 0.028(2) 0.036(3) -0.006(2) 0.000(2) -0.0050(19) C9A 0.035(2) 0.018(2) 0.028(2) -0.0063(18) -0.0006(19) -0.0017(18) C10A 0.026(2) 0.021(2) 0.018(2) -0.0015(16) 0.0011(17) 0.0041(17) N2A 0.0240(18) 0.0183(17) 0.0170(17) -0.0006(14) 0.0022(14) 0.0001(14) I1A 0.02389(15) 0.03708(18) 0.0492(2) -0.01885(15) 0.01164(14) 0.00093(13) I2A 0.02965(18) 0.0424(2) 0.0839(3) -0.0302(2) 0.00642(18) -0.01174(15) C11A 0.023(2) 0.019(2) 0.021(2) 0.0008(16) -0.0022(16) 0.0027(16) C12A 0.028(2) 0.024(2) 0.025(2) -0.0014(18) -0.0031(18) 0.0044(18) C13A 0.021(2) 0.029(2) 0.031(2) -0.0048(19) -0.0036(18) 0.0063(18) C14A 0.036(3) 0.041(3) 0.055(4) -0.002(3) 0.004(3) 0.013(2) C15A 0.044(3) 0.059(4) 0.076(5) 0.000(3) 0.028(3) 0.020(3) C16A 0.035(3) 0.049(4) 0.092(5) -0.011(4) 0.012(3) 0.024(3) C17A 0.032(3) 0.029(3) 0.067(4) -0.009(3) -0.013(3) 0.014(2) C18A 0.033(3) 0.034(3) 0.037(3) -0.007(2) -0.007(2) 0.013(2) N3A 0.068(5) 0.078(5) 0.150(8) 0.003(5) 0.035(5) 0.050(4) O1A 0.237(12) 0.254(13) 0.257(13) 0.119(11) 0.191(11) 0.199(11) O2A 0.034(2) 0.046(3) 0.168(6) -0.022(3) -0.005(3) 0.019(2) C19A 0.022(2) 0.025(2) 0.025(2) 0.0003(18) 0.0055(17) 0.0076(17) C20A 0.022(2) 0.024(2) 0.033(3) -0.0016(19) 0.0064(18) 0.0022(18) C21A 0.019(2) 0.027(2) 0.032(2) -0.0060(19) 0.0063(18) -0.0008(17) C22A 0.035(3) 0.027(3) 0.046(3) -0.002(2) -0.002(2) 0.003(2) C23A 0.027(2) 0.045(3) 0.042(3) -0.005(2) -0.006(2) 0.008(2) C24A 0.023(2) 0.041(3) 0.041(3) -0.006(2) 0.004(2) -0.003(2) C25A 0.033(3) 0.029(3) 0.060(4) 0.002(2) -0.001(3) -0.006(2) C26A 0.022(2) 0.033(3) 0.056(3) 0.004(2) -0.002(2) 0.001(2) N4A 0.027(2) 0.046(3) 0.052(3) -0.015(2) 0.008(2) -0.008(2) O3A 0.042(2) 0.050(3) 0.091(4) -0.002(3) -0.003(2) -0.019(2) O4A 0.0227(18) 0.061(3) 0.062(3) -0.022(2) -0.0050(18) 0.0058(18) P1A 0.0191(5) 0.0206(5) 0.0249(6) 0.0031(4) 0.0050(4) 0.0053(4) C1AA 0.024(2) 0.030(2) 0.027(2) 0.0028(19) 0.0079(18) -0.0001(18) C1BA 0.031(3) 0.055(4) 0.042(3) 0.024(3) 0.008(2) 0.004(2) C1CA 0.040(3) 0.064(4) 0.046(4) 0.024(3) 0.009(3) -0.007(3) C1DA 0.038(3) 0.046(3) 0.035(3) -0.007(2) 0.020(2) -0.011(2) C1EA 0.027(2) 0.033(3) 0.050(3) -0.013(2) 0.011(2) 0.001(2) C1FA 0.029(2) 0.024(2) 0.033(3) -0.0022(19) 0.009(2) 0.0039(18) C1GA 0.028(2) 0.020(2) 0.034(3) 0.0061(18) 0.0061(19) 0.0075(18) C1HA 0.030(2) 0.023(2) 0.044(3) 0.005(2) 0.006(2) 0.0045(19) C1IA 0.043(3) 0.020(2) 0.050(3) -0.001(2) 0.005(2) 0.004(2) C1JA 0.051(3) 0.027(3) 0.053(4) -0.002(2) 0.009(3) 0.015(2) C1KA 0.035(3) 0.035(3) 0.048(3) 0.007(2) 0.012(2) 0.017(2) C1LA 0.029(2) 0.024(2) 0.038(3) 0.006(2) 0.008(2) 0.0068(19) C1MA 0.023(2) 0.026(2) 0.026(2) 0.0054(18) 0.0048(17) 0.0062(18) C1NA 0.032(3) 0.029(3) 0.041(3) 0.005(2) 0.003(2) 0.009(2) C1OA 0.032(3) 0.044(3) 0.036(3) 0.005(2) -0.004(2) 0.015(2) C1PA 0.033(3) 0.044(3) 0.034(3) 0.001(2) -0.005(2) 0.009(2) C1QA 0.035(3) 0.029(3) 0.033(3) 0.000(2) 0.005(2) 0.007(2) C1RA 0.027(2) 0.027(2) 0.029(2) 0.0064(19) 0.0038(19) 0.0071(19) P2A 0.0235(5) 0.0228(6) 0.0200(5) 0.0001(4) -0.0014(4) -0.0017(4) C2AA 0.030(2) 0.027(2) 0.023(2) 0.0074(18) -0.0058(18) -0.0073(19) C2BA 0.032(3) 0.041(3) 0.023(2) 0.007(2) -0.0047(19) -0.008(2) C2CA 0.037(3) 0.049(3) 0.032(3) 0.012(2) -0.003(2) -0.016(2) C2DA 0.052(3) 0.041(3) 0.036(3) 0.013(3) -0.014(3) -0.021(3) C2EA 0.056(4) 0.023(3) 0.040(3) 0.006(2) -0.013(3) -0.006(2) C2FA 0.042(3) 0.027(2) 0.026(2) 0.0060(19) -0.010(2) 0.001(2) C2GA 0.032(2) 0.027(2) 0.021(2) -0.0022(18) -0.0051(18) 0.0049(19) C2HA 0.030(2) 0.030(2) 0.026(2) -0.0025(19) -0.0057(19) 0.0050(19) C2IA 0.028(2) 0.042(3) 0.037(3) -0.001(2) -0.006(2) 0.006(2) C2JA 0.038(3) 0.046(3) 0.035(3) 0.000(2) -0.010(2) 0.016(2) C2KA 0.047(3) 0.036(3) 0.033(3) 0.005(2) -0.010(2) 0.014(2) C2LA 0.040(3) 0.033(3) 0.025(2) 0.004(2) -0.007(2) 0.004(2) C2MA 0.021(2) 0.038(3) 0.021(2) -0.0034(19) 0.0022(17) -0.0033(19) C2NA 0.030(2) 0.046(3) 0.026(2) 0.001(2) 0.000(2) -0.010(2) C2OA 0.034(3) 0.066(4) 0.023(3) 0.002(3) 0.003(2) -0.016(3) C2PA 0.026(2) 0.074(4) 0.022(2) -0.013(3) 0.0029(19) -0.007(3) C2QA 0.021(2) 0.052(3) 0.030(3) -0.011(2) -0.0007(19) 0.008(2) C2RA 0.021(2) 0.043(3) 0.023(2) -0.003(2) -0.0030(17) 0.0062(19) C101 0.40(5) 0.25(3) 0.38(5) -0.07(3) -0.08(3) 0.16(3) C102 0.27(3) 0.116(13) 0.156(18) 0.024(12) 0.034(17) 0.022(14) C103 0.154(13) 0.112(10) 0.067(7) 0.002(7) 0.015(8) -0.021(9) C104 0.19(2) 0.169(18) 0.147(17) 0.020(14) -0.009(14) -0.053(15) C105 0.33(3) 0.26(2) 0.083(10) 0.074(14) -0.055(15) -0.17(2) C106 0.147(14) 0.176(17) 0.130(15) 0.049(13) -0.056(12) -0.101(12) C107 0.21(2) 0.155(16) 0.086(9) 0.027(11) -0.005(11) -0.043(13) C201 0.227(16) 0.42(3) 0.065(7) 0.072(11) 0.053(9) 0.256(19) C202 0.099(7) 0.140(9) 0.036(4) 0.016(5) 0.023(4) 0.077(7) C203 0.048(4) 0.177(11) 0.041(4) -0.010(6) 0.002(3) 0.007(6) C204 0.098(7) 0.065(5) 0.060(5) -0.008(4) 0.017(5) -0.003(5) C205 0.076(5) 0.067(5) 0.047(4) 0.005(3) 0.008(3) 0.035(4) C206 0.064(5) 0.074(5) 0.050(4) -0.006(4) 0.007(3) 0.003(4) C207 0.129(8) 0.054(5) 0.062(5) 0.013(4) 0.041(5) 0.033(5) C301 0.069(6) 0.226(15) 0.106(9) 0.077(9) -0.006(6) 0.020(8) C302 0.058(5) 0.104(7) 0.061(5) 0.026(5) -0.004(4) 0.011(5) C303 0.083(7) 0.097(7) 0.079(6) 0.019(5) -0.023(5) -0.022(5) C304 0.103(7) 0.073(6) 0.070(6) -0.001(4) -0.017(5) 0.000(5) C305 0.094(6) 0.070(5) 0.068(5) -0.005(4) -0.019(5) 0.014(5) C306 0.077(6) 0.077(6) 0.064(5) -0.001(4) 0.002(4) -0.006(4) C307 0.063(5) 0.072(5) 0.076(5) -0.001(4) -0.002(4) -0.005(4) C401 0.119(9) 0.143(10) 0.063(6) -0.024(6) 0.010(6) 0.010(7) C402 0.062(4) 0.069(5) 0.062(5) -0.022(4) 0.000(4) 0.002(4) C403 0.057(4) 0.082(6) 0.091(6) -0.055(5) -0.011(4) 0.024(4) C404 0.058(4) 0.062(5) 0.093(6) -0.015(4) -0.013(4) 0.018(4) C405 0.035(3) 0.075(5) 0.072(5) 0.005(4) 0.007(3) 0.012(3) C406 0.058(4) 0.067(5) 0.070(5) 0.005(4) 0.016(4) 0.021(4) C407 0.068(5) 0.058(4) 0.066(5) 0.008(4) 0.013(4) 0.009(4) C501 0.083(7) 0.101(8) 0.192(14) -0.052(8) -0.005(8) 0.017(6) C502 0.044(4) 0.083(6) 0.093(6) 0.016(5) 0.022(4) 0.031(4) C503 0.079(6) 0.180(12) 0.092(8) 0.051(8) 0.027(6) 0.080(8) C504 0.045(4) 0.133(9) 0.076(6) -0.001(6) -0.005(4) 0.051(5) C505 0.042(4) 0.162(11) 0.093(7) -0.059(7) -0.030(4) 0.058(6) C506 0.038(4) 0.113(8) 0.179(12) -0.023(8) -0.023(6) 0.042(5) C507 0.041(3) 0.070(5) 0.062(4) 0.008(4) 0.015(3) 0.013(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C19 1.985(5) . ? Ru1 C11 1.993(5) . ? Ru1 N1 2.104(4) . ? Ru1 N2 2.123(4) . ? Ru1 P1 2.3551(13) . ? Ru1 P2 2.3597(18) . ? N1 C1 1.347(6) . ? N1 C5 1.357(6) . ? C1 C2 1.378(8) . ? C2 C3 1.393(7) . ? C3 C4 1.380(7) . ? C3 I1 2.082(5) . ? C4 C5 1.391(7) . ? C5 C6 1.478(6) . ? C6 N2 1.358(5) . ? C6 C7 1.387(6) . ? C7 C8 1.387(6) . ? C8 C9 1.375(7) . ? C8 I2 2.092(4) . ? C9 C10 1.381(7) . ? C10 N2 1.348(6) . ? C11 C12 1.206(7) . ? C12 C13 1.427(8) . ? C13 C18 1.385(9) . ? C13 C14 1.412(9) . ? C14 C15 1.361(9) . ? C15 C16 1.371(11) . ? C16 C17 1.368(10) . ? C16 N3 1.456(8) . ? C17 C18 1.378(8) . ? N3 O2 1.217(8) . ? N3 O1 1.227(8) . ? C19 C20 1.210(7) . ? C20 C21 1.419(7) . ? C21 C26 1.393(8) . ? C21 C22 1.418(7) . ? C22 C23 1.372(7) . ? C23 C24 1.371(8) . ? C24 C25 1.382(8) . ? C24 N4 1.458(6) . ? C25 C26 1.383(7) . ? N4 O4 1.222(6) . ? N4 O3 1.245(7) . ? P1 C1G 1.824(5) . ? P1 C1A 1.834(4) . ? P1 C1M 1.837(4) . ? C1A C1B 1.379(7) . ? C1A C1F 1.400(7) . ? C1B C1C 1.393(7) . ? C1C C1D 1.383(10) . ? C1D C1E 1.370(10) . ? C1E C1F 1.388(7) . ? C1G C1H 1.399(6) . ? C1G C1L 1.403(7) . ? C1H C1I 1.389(8) . ? C1I C1J 1.390(9) . ? C1J C1K 1.386(9) . ? C1K C1L 1.384(7) . ? C1M C1N 1.380(6) . ? C1M C1R 1.400(7) . ? C1N C1O 1.396(6) . ? C1O C1P 1.376(7) . ? C1P C1Q 1.383(7) . ? C1Q C1R 1.387(7) . ? P2 C2M 1.543(11) . ? P2 C2M' 1.745(11) . ? P2 C2A 1.805(5) . ? P2 C2G 2.253(10) . ? P2 C2G' 2.272(13) . ? C2A C2F 1.382(7) . ? C2A C2B 1.394(7) . ? C2B C2C 1.398(7) . ? C2C C2D 1.372(8) . ? C2D C2E 1.374(9) . ? C2E C2F 1.380(8) . ? C2G C2L 1.354(14) . ? C2G C2H 1.366(15) . ? C2H C2I 1.396(14) . ? C2I C2J 1.398(18) . ? C2J C2K 1.37(2) . ? C2K C2L 1.401(17) . ? C2M C2N 1.37(2) . ? C2M C2R 1.47(4) . ? C2N C2O 1.390(18) . ? C2O C2P 1.40(2) . ? C2P C2Q 1.35(2) . ? C2Q C2R 1.42(4) . ? C2G' C2L' 1.385(17) . ? C2G' C2H' 1.41(2) . ? C2H' C2I' 1.378(18) . ? C2I' C2J' 1.37(3) . ? C2J' C2K' 1.38(3) . ? C2K' C2L' 1.42(2) . ? C2M' C2N' 1.36(2) . ? C2M' C2R' 1.40(3) . ? C2N' C2O' 1.434(18) . ? C2O' C2P' 1.387(19) . ? C2P' C2Q' 1.35(2) . ? C2Q' C2R' 1.41(2) . ? Ru1A C11A 1.986(4) . ? Ru1A C19A 1.999(4) . ? Ru1A N2A 2.117(4) . ? Ru1A N1A 2.137(4) . ? Ru1A P1A 2.3551(14) . ? Ru1A P2A 2.3672(14) . ? N1A C1A' 1.351(5) . ? N1A C5A 1.358(5) . ? C1A' C2A' 1.373(6) . ? C2A' C3A 1.392(6) . ? C3A C4A 1.385(6) . ? C3A I1A 2.089(5) . ? C4A C5A 1.392(6) . ? C5A C6A 1.478(6) . ? C6A N2A 1.354(6) . ? C6A C7A 1.393(6) . ? C7A C8A 1.390(6) . ? C8A C9A 1.382(7) . ? C8A I2A 2.089(5) . ? C9A C10A 1.376(6) . ? C10A N2A 1.351(5) . ? C11A C12A 1.220(6) . ? C12A C13A 1.418(6) . ? C13A C18A 1.401(7) . ? C13A C14A 1.413(8) . ? C14A C15A 1.377(8) . ? C15A C16A 1.385(10) . ? C16A C17A 1.362(10) . ? C16A N3A 1.461(8) . ? C17A C18A 1.378(7) . ? N3A O1A 1.197(12) . ? N3A O2A 1.203(10) . ? C19A C20A 1.213(6) . ? C20A C21A 1.426(6) . ? C21A C22A 1.403(7) . ? C21A C26A 1.408(7) . ? C22A C23A 1.376(7) . ? C23A C24A 1.377(8) . ? C24A C25A 1.390(8) . ? C24A N4A 1.458(6) . ? C25A C26A 1.373(7) . ? N4A O3A 1.231(7) . ? N4A O4A 1.235(7) . ? P1A C1GA 1.825(5) . ? P1A C1AA 1.830(5) . ? P1A C1MA 1.838(5) . ? C1AA C1FA 1.382(7) . ? C1AA C1BA 1.408(7) . ? C1BA C1CA 1.380(8) . ? C1CA C1DA 1.360(9) . ? C1DA C1EA 1.372(8) . ? C1EA C1FA 1.405(7) . ? C1GA C1LA 1.397(7) . ? C1GA C1HA 1.398(7) . ? C1HA C1IA 1.386(7) . ? C1IA C1JA 1.367(8) . ? C1JA C1KA 1.385(8) . ? C1KA C1LA 1.389(7) . ? C1MA C1RA 1.388(6) . ? C1MA C1NA 1.403(7) . ? C1NA C1OA 1.391(7) . ? C1OA C1PA 1.375(8) . ? C1PA C1QA 1.383(7) . ? C1QA C1RA 1.393(7) . ? P2A C2AA 1.833(5) . ? P2A C2MA 1.837(5) . ? P2A C2GA 1.846(5) . ? C2AA C2BA 1.388(7) . ? C2AA C2FA 1.396(7) . ? C2BA C2CA 1.394(7) . ? C2CA C2DA 1.380(9) . ? C2DA C2EA 1.382(9) . ? C2EA C2FA 1.385(7) . ? C2GA C2LA 1.399(7) . ? C2GA C2HA 1.400(7) . ? C2HA C2IA 1.393(7) . ? C2IA C2JA 1.387(8) . ? C2JA C2KA 1.378(8) . ? C2KA C2LA 1.392(8) . ? C2MA C2RA 1.395(7) . ? C2MA C2NA 1.401(7) . ? C2NA C2OA 1.387(7) . ? C2OA C2PA 1.385(9) . ? C2PA C2QA 1.383(8) . ? C2QA C2RA 1.392(7) . ? C101 C102 1.31(3) . ? C102 C103 1.30(2) . ? C102 C107 1.45(2) . ? C103 C104 1.38(2) . ? C104 C105 1.33(2) . ? C105 C106 1.37(3) . ? C106 C107 1.45(2) . ? C201 C202 1.510(13) . ? C202 C203 1.335(14) . ? C202 C207 1.348(14) . ? C203 C204 1.394(14) . ? C204 C205 1.350(12) . ? C205 C206 1.348(10) . ? C206 C207 1.372(12) . ? C301 C302 1.434(14) . ? C302 C307 1.353(11) . ? C302 C303 1.433(14) . ? C303 C304 1.386(14) . ? C304 C305 1.361(12) . ? C305 C306 1.360(11) . ? C306 C307 1.369(12) . ? C401 C402 1.461(12) . ? C402 C403 1.385(12) . ? C402 C407 1.395(10) . ? C403 C404 1.378(12) . ? C404 C405 1.364(11) . ? C405 C406 1.380(10) . ? C406 C407 1.370(10) . ? C501 C502 1.558(14) . ? C502 C503 1.296(12) . ? C502 C507 1.366(11) . ? C503 C504 1.295(15) . ? C504 C505 1.324(14) . ? C505 C506 1.590(16) . ? C506 C507 1.419(13) . ? 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 C19 Ru1 C11 93.2(2) . . ? C19 Ru1 N1 93.96(18) . . ? C11 Ru1 N1 172.82(17) . . ? C19 Ru1 N2 170.38(18) . . ? C11 Ru1 N2 96.35(17) . . ? N1 Ru1 N2 76.47(14) . . ? C19 Ru1 P1 84.26(16) . . ? C11 Ru1 P1 89.07(15) . . ? N1 Ru1 P1 91.09(12) . . ? N2 Ru1 P1 94.75(11) . . ? C19 Ru1 P2 88.46(17) . . ? C11 Ru1 P2 87.37(17) . . ? N1 Ru1 P2 93.37(14) . . ? N2 Ru1 P2 93.08(12) . . ? P1 Ru1 P2 171.71(5) . . ? C1 N1 C5 118.0(4) . . ? C1 N1 Ru1 124.7(3) . . ? C5 N1 Ru1 117.3(3) . . ? N1 C1 C2 122.8(4) . . ? C1 C2 C3 119.2(5) . . ? C4 C3 C2 118.5(5) . . ? C4 C3 I1 122.2(4) . . ? C2 C3 I1 119.3(4) . . ? C3 C4 C5 119.5(5) . . ? N1 C5 C4 121.9(4) . . ? N1 C5 C6 114.7(4) . . ? C4 C5 C6 123.4(4) . . ? N2 C6 C7 122.2(4) . . ? N2 C6 C5 114.9(4) . . ? C7 C6 C5 122.9(4) . . ? C8 C7 C6 118.7(4) . . ? C9 C8 C7 119.8(4) . . ? C9 C8 I2 119.6(3) . . ? C7 C8 I2 120.6(3) . . ? C8 C9 C10 118.4(4) . . ? N2 C10 C9 123.4(4) . . ? C10 N2 C6 117.5(4) . . ? C10 N2 Ru1 125.9(3) . . ? C6 N2 Ru1 116.6(3) . . ? C12 C11 Ru1 177.9(4) . . ? C11 C12 C13 171.8(6) . . ? C18 C13 C14 116.7(6) . . ? C18 C13 C12 120.9(5) . . ? C14 C13 C12 122.4(6) . . ? C15 C14 C13 121.7(7) . . ? C14 C15 C16 119.4(7) . . ? C17 C16 C15 121.0(6) . . ? C17 C16 N3 118.7(7) . . ? C15 C16 N3 120.2(6) . . ? C16 C17 C18 119.4(7) . . ? C17 C18 C13 121.7(6) . . ? O2 N3 O1 123.8(6) . . ? O2 N3 C16 119.1(6) . . ? O1 N3 C16 117.1(7) . . ? C20 C19 Ru1 178.0(5) . . ? C19 C20 C21 170.2(5) . . ? C26 C21 C22 118.0(5) . . ? C26 C21 C20 120.7(5) . . ? C22 C21 C20 121.2(6) . . ? C23 C22 C21 120.8(6) . . ? C24 C23 C22 118.9(5) . . ? C23 C24 C25 122.7(5) . . ? C23 C24 N4 118.9(5) . . ? C25 C24 N4 118.4(5) . . ? C24 C25 C26 118.0(6) . . ? C25 C26 C21 121.5(5) . . ? O4 N4 O3 122.9(5) . . ? O4 N4 C24 119.0(5) . . ? O3 N4 C24 118.1(5) . . ? C1G P1 C1A 105.3(2) . . ? C1G P1 C1M 103.5(2) . . ? C1A P1 C1M 97.4(2) . . ? C1G P1 Ru1 109.32(16) . . ? C1A P1 Ru1 119.76(16) . . ? C1M P1 Ru1 119.53(15) . . ? C1B C1A C1F 118.8(4) . . ? C1B C1A P1 117.9(3) . . ? C1F C1A P1 122.7(4) . . ? C1A C1B C1C 120.7(5) . . ? C1D C1C C1B 120.0(6) . . ? C1E C1D C1C 119.7(5) . . ? C1D C1E C1F 120.8(6) . . ? C1E C1F C1A 120.0(5) . . ? C1H C1G C1L 118.7(4) . . ? C1H C1G P1 119.8(4) . . ? C1L C1G P1 120.5(4) . . ? C1I C1H C1G 120.9(5) . . ? C1H C1I C1J 119.5(5) . . ? C1K C1J C1I 120.3(5) . . ? C1L C1K C1J 120.4(5) . . ? C1K C1L C1G 120.3(5) . . ? C1N C1M C1R 118.9(4) . . ? C1N C1M P1 122.0(4) . . ? C1R C1M P1 118.8(3) . . ? C1M C1N C1O 120.0(5) . . ? C1P C1O C1N 121.0(4) . . ? C1O C1P C1Q 119.2(4) . . ? C1P C1Q C1R 120.4(5) . . ? C1Q C1R C1M 120.4(4) . . ? C2M P2 C2M' 34.5(6) . . ? C2M P2 C2A 109.2(4) . . ? C2M' P2 C2A 109.4(4) . . ? C2M P2 C2G 99.9(6) . . ? C2M' P2 C2G 65.5(6) . . ? C2A P2 C2G 89.6(3) . . ? C2M P2 C2G' 52.7(6) . . ? C2M' P2 C2G' 87.2(6) . . ? C2A P2 C2G' 93.5(4) . . ? C2G P2 C2G' 151.9(4) . . ? C2M P2 Ru1 127.4(4) . . ? C2M' P2 Ru1 128.0(4) . . ? C2A P2 Ru1 119.9(2) . . ? C2G P2 Ru1 98.1(3) . . ? C2G' P2 Ru1 104.4(3) . . ? C2F C2A C2B 118.6(5) . . ? C2F C2A P2 119.3(4) . . ? C2B C2A P2 122.0(4) . . ? C2A C2B C2C 120.5(5) . . ? C2D C2C C2B 119.6(5) . . ? C2C C2D C2E 119.9(5) . . ? C2D C2E C2F 120.8(6) . . ? C2E C2F C2A 120.4(5) . . ? C2L C2G C2H 119.5(10) . . ? C2L C2G P2 117.1(8) . . ? C2H C2G P2 123.1(7) . . ? C2G C2H C2I 120.5(11) . . ? C2H C2I C2J 119.4(16) . . ? C2K C2J C2I 119.9(12) . . ? C2J C2K C2L 118.7(11) . . ? C2G C2L C2K 121.9(11) . . ? C2N C2M C2R 120(2) . . ? C2N C2M P2 106.1(9) . . ? C2R C2M P2 134(2) . . ? C2M C2N C2O 122.9(13) . . ? C2N C2O C2P 118.0(15) . . ? C2Q C2P C2O 119.8(13) . . ? C2P C2Q C2R 125(2) . . ? C2Q C2R C2M 113(3) . . ? C2L' C2G' C2H' 119.7(13) . . ? C2L' C2G' P2 117.8(13) . . ? C2H' C2G' P2 122.6(9) . . ? C2I' C2H' C2G' 119.9(14) . . ? C2J' C2I' C2H' 120.5(18) . . ? C2I' C2J' C2K' 121.0(15) . . ? C2J' C2K' C2L' 119.6(16) . . ? C2G' C2L' C2K' 119.3(17) . . ? C2N' C2M' C2R' 121.8(14) . . ? C2N' C2M' P2 105.3(9) . . ? C2R' C2M' P2 132.3(14) . . ? C2M' C2N' C2O' 118.8(13) . . ? C2P' C2O' C2N' 117.6(14) . . ? C2Q' C2P' C2O' 124.0(12) . . ? C2P' C2Q' C2R' 117.9(18) . . ? C2M' C2R' C2Q' 120(2) . . ? C11A Ru1A C19A 94.03(17) . . ? C11A Ru1A N2A 96.03(15) . . ? C19A Ru1A N2A 169.90(16) . . ? C11A Ru1A N1A 172.26(15) . . ? C19A Ru1A N1A 93.66(15) . . ? N2A Ru1A N1A 76.29(14) . . ? C11A Ru1A P1A 88.83(13) . . ? C19A Ru1A P1A 88.02(14) . . ? N2A Ru1A P1A 93.03(10) . . ? N1A Ru1A P1A 90.60(10) . . ? C11A Ru1A P2A 83.05(13) . . ? C19A Ru1A P2A 89.52(14) . . ? N2A Ru1A P2A 90.85(10) . . ? N1A Ru1A P2A 97.85(11) . . ? P1A Ru1A P2A 171.33(4) . . ? C1A' N1A C5A 117.6(4) . . ? C1A' N1A Ru1A 125.8(3) . . ? C5A N1A Ru1A 116.3(3) . . ? N1A C1A' C2A' 123.5(4) . . ? C1A' C2A' C3A 118.6(4) . . ? C4A C3A C2A' 119.1(4) . . ? C4A C3A I1A 120.4(3) . . ? C2A' C3A I1A 120.5(3) . . ? C3A C4A C5A 119.1(4) . . ? N1A C5A C4A 122.1(4) . . ? N1A C5A C6A 115.1(4) . . ? C4A C5A C6A 122.8(4) . . ? N2A C6A C7A 122.1(4) . . ? N2A C6A C5A 115.1(4) . . ? C7A C6A C5A 122.8(4) . . ? C8A C7A C6A 118.5(4) . . ? C9A C8A C7A 119.8(4) . . ? C9A C8A I2A 119.3(3) . . ? C7A C8A I2A 120.9(4) . . ? C10A C9A C8A 118.4(4) . . ? N2A C10A C9A 123.4(4) . . ? C10A N2A C6A 117.8(4) . . ? C10A N2A Ru1A 125.0(3) . . ? C6A N2A Ru1A 117.2(3) . . ? C12A C11A Ru1A 177.5(4) . . ? C11A C12A C13A 168.4(5) . . ? C18A C13A C14A 118.3(5) . . ? C18A C13A C12A 119.8(5) . . ? C14A C13A C12A 121.8(5) . . ? C15A C14A C13A 120.3(6) . . ? C14A C15A C16A 119.0(6) . . ? C17A C16A C15A 122.3(5) . . ? C17A C16A N3A 117.9(7) . . ? C15A C16A N3A 119.8(7) . . ? C16A C17A C18A 119.1(5) . . ? C17A C18A C13A 121.0(5) . . ? O1A N3A O2A 122.5(7) . . ? O1A N3A C16A 118.5(8) . . ? O2A N3A C16A 119.0(8) . . ? C20A C19A Ru1A 175.1(4) . . ? C19A C20A C21A 177.3(5) . . ? C22A C21A C26A 117.0(4) . . ? C22A C21A C20A 121.6(4) . . ? C26A C21A C20A 121.3(5) . . ? C23A C22A C21A 121.7(5) . . ? C22A C23A C24A 119.2(5) . . ? C23A C24A C25A 121.4(5) . . ? C23A C24A N4A 119.6(5) . . ? C25A C24A N4A 119.0(5) . . ? C26A C25A C24A 118.8(5) . . ? C25A C26A C21A 121.8(5) . . ? O3A N4A O4A 123.0(5) . . ? O3A N4A C24A 118.6(5) . . ? O4A N4A C24A 118.4(5) . . ? C1GA P1A C1AA 102.4(2) . . ? C1GA P1A C1MA 105.3(2) . . ? C1AA P1A C1MA 100.5(2) . . ? C1GA P1A Ru1A 110.33(16) . . ? C1AA P1A Ru1A 119.84(16) . . ? C1MA P1A Ru1A 116.58(15) . . ? C1FA C1AA C1BA 118.9(4) . . ? C1FA C1AA P1A 122.5(4) . . ? C1BA C1AA P1A 118.5(4) . . ? C1CA C1BA C1AA 120.3(5) . . ? C1DA C1CA C1BA 120.4(6) . . ? C1CA C1DA C1EA 120.5(5) . . ? C1DA C1EA C1FA 120.4(5) . . ? C1AA C1FA C1EA 119.5(5) . . ? C1LA C1GA C1HA 118.4(4) . . ? C1LA C1GA P1A 122.1(4) . . ? C1HA C1GA P1A 119.0(4) . . ? C1IA C1HA C1GA 120.4(5) . . ? C1JA C1IA C1HA 120.8(5) . . ? C1IA C1JA C1KA 119.9(5) . . ? C1JA C1KA C1LA 120.1(5) . . ? C1KA C1LA C1GA 120.5(5) . . ? C1RA C1MA C1NA 118.3(4) . . ? C1RA C1MA P1A 117.9(3) . . ? C1NA C1MA P1A 123.8(4) . . ? C1OA C1NA C1MA 120.5(5) . . ? C1PA C1OA C1NA 120.4(5) . . ? C1OA C1PA C1QA 119.7(5) . . ? C1PA C1QA C1RA 120.4(5) . . ? C1MA C1RA C1QA 120.7(4) . . ? C2AA P2A C2MA 103.6(2) . . ? C2AA P2A C2GA 102.3(2) . . ? C2MA P2A C2GA 100.4(2) . . ? C2AA P2A Ru1A 110.00(15) . . ? C2MA P2A Ru1A 119.59(17) . . ? C2GA P2A Ru1A 118.66(16) . . ? C2BA C2AA C2FA 119.3(4) . . ? C2BA C2AA P2A 119.9(4) . . ? C2FA C2AA P2A 120.1(4) . . ? C2AA C2BA C2CA 119.9(5) . . ? C2DA C2CA C2BA 120.2(6) . . ? C2CA C2DA C2EA 120.1(5) . . ? C2DA C2EA C2FA 120.0(6) . . ? C2EA C2FA C2AA 120.3(5) . . ? C2LA C2GA C2HA 118.4(5) . . ? C2LA C2GA P2A 122.1(4) . . ? C2HA C2GA P2A 119.5(4) . . ? C2IA C2HA C2GA 120.0(5) . . ? C2JA C2IA C2HA 120.9(5) . . ? C2KA C2JA C2IA 119.6(5) . . ? C2JA C2KA C2LA 120.1(5) . . ? C2KA C2LA C2GA 121.0(5) . . ? C2RA C2MA C2NA 118.9(4) . . ? C2RA C2MA P2A 118.6(4) . . ? C2NA C2MA P2A 122.3(4) . . ? C2OA C2NA C2MA 120.6(5) . . ? C2PA C2OA C2NA 119.9(5) . . ? C2QA C2PA C2OA 120.1(5) . . ? C2PA C2QA C2RA 120.4(5) . . ? C2QA C2RA C2MA 120.1(5) . . ? C103 C102 C101 130(3) . . ? C103 C102 C107 123(2) . . ? C101 C102 C107 108(2) . . ? C102 C103 C104 119.7(19) . . ? C105 C104 C103 127(2) . . ? C104 C105 C106 110(3) . . ? C105 C106 C107 129(2) . . ? C102 C107 C106 110.1(19) . . ? C203 C202 C207 118.1(8) . . ? C203 C202 C201 113.7(14) . . ? C207 C202 C201 128.2(14) . . ? C202 C203 C204 120.9(8) . . ? C205 C204 C203 120.5(8) . . ? C206 C205 C204 118.4(8) . . ? C205 C206 C207 120.5(8) . . ? C202 C207 C206 121.7(8) . . ? C307 C302 C303 116.4(9) . . ? C307 C302 C301 124.2(11) . . ? C303 C302 C301 119.3(10) . . ? C304 C303 C302 120.3(8) . . ? C305 C304 C303 119.8(9) . . ? C306 C305 C304 120.3(10) . . ? C305 C306 C307 120.3(9) . . ? C302 C307 C306 122.9(9) . . ? C403 C402 C407 117.3(8) . . ? C403 C402 C401 121.7(8) . . ? C407 C402 C401 121.1(9) . . ? C404 C403 C402 122.0(7) . . ? C405 C404 C403 119.8(8) . . ? C404 C405 C406 119.3(8) . . ? C407 C406 C405 121.1(7) . . ? C406 C407 C402 120.5(8) . . ? C503 C502 C507 122.2(11) . . ? C503 C502 C501 118.5(11) . . ? C507 C502 C501 119.3(9) . . ? C504 C503 C502 119.9(13) . . ? C503 C504 C505 127.8(12) . . ? C504 C505 C506 115.7(9) . . ? C507 C506 C505 110.7(9) . . ? C502 C507 C506 123.4(9) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 3.504 _refine_diff_density_min -4.625 _refine_diff_density_rms 0.125 ###END data_3c.DCM _database_code_depnum_ccdc_archive 'CCDC 246094' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C63 H46 Cl2 I2 N4 O4 P2 Ru' _chemical_formula_weight 1410.75 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' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.979(2) _cell_length_b 13.4126(18) _cell_length_c 22.890(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.982(8) _cell_angle_gamma 90.00 _cell_volume 5699.6(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Dark _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.644 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2792 _exptl_absorpt_coefficient_mu 1.561 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.584 _exptl_absorpt_correction_T_max 0.646 _exptl_absorpt_process_details XPREP _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scans with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 40426 _diffrn_reflns_av_R_equivalents 0.0656 _diffrn_reflns_av_sigmaI/netI 0.1191 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 27.48 _reflns_number_total 13089 _reflns_number_gt 8245 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0090P)^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 13089 _refine_ls_number_parameters 703 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0731 _refine_ls_R_factor_gt 0.0426 _refine_ls_wR_factor_ref 0.0658 _refine_ls_wR_factor_gt 0.0610 _refine_ls_goodness_of_fit_ref 0.754 _refine_ls_restrained_S_all 0.754 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru -0.229696(18) 0.19802(2) 1.214440(14) 0.01585(8) Uani 1 1 d . . . N1 N -0.18911(18) 0.2709(2) 1.29565(13) 0.0163(8) Uani 1 1 d . . . C1 C -0.1236(2) 0.3097(3) 1.31166(17) 0.0208(10) Uani 1 1 d . . . H1A H -0.0936 0.3093 1.2832 0.025 Uiso 1 1 calc R . . C2 C -0.0965(2) 0.3507(3) 1.36698(17) 0.0211(10) Uani 1 1 d . . . H2A H -0.0489 0.3766 1.3766 0.025 Uiso 1 1 calc R . . C3 C -0.1405(2) 0.3530(3) 1.40815(16) 0.0177(10) Uani 1 1 d . . . I1 I -0.097054(16) 0.39616(2) 1.495829(12) 0.02660(8) Uani 1 1 d . . . C4 C -0.2098(2) 0.3169(3) 1.39216(17) 0.0189(10) Uani 1 1 d . . . H4A H -0.2412 0.3201 1.4195 0.023 Uiso 1 1 calc R . . C5 C -0.2336(2) 0.2757(3) 1.33557(17) 0.0155(9) Uani 1 1 d . . . C6 C -0.3045(2) 0.2291(3) 1.31573(17) 0.0168(9) Uani 1 1 d . . . C7 C -0.3580(2) 0.2279(3) 1.34932(17) 0.0196(10) Uani 1 1 d . . . H7A H -0.3499 0.2591 1.3874 0.024 Uiso 1 1 calc R . . C8 C -0.4226(2) 0.1811(3) 1.32711(18) 0.0205(10) Uani 1 1 d . . . I2 I -0.504733(17) 0.17825(2) 1.375666(14) 0.03348(9) Uani 1 1 d . . . C9 C -0.4341(2) 0.1382(3) 1.27114(18) 0.0226(10) Uani 1 1 d . . . H9A H -0.4783 0.1060 1.2548 0.027 Uiso 1 1 calc R . . C10 C -0.3792(2) 0.1432(3) 1.23924(17) 0.0213(10) Uani 1 1 d . . . H10A H -0.3872 0.1141 1.2006 0.026 Uiso 1 1 calc R . . N2 N -0.31589(17) 0.1870(2) 1.26036(13) 0.0150(8) Uani 1 1 d . . . C11 C -0.2811(2) 0.1351(3) 1.13869(18) 0.0174(10) Uani 1 1 d . . . C12 C -0.3143(2) 0.1060(3) 1.09118(19) 0.0206(10) Uani 1 1 d . . . C13 C -0.3490(2) 0.0790(3) 1.03115(17) 0.0193(10) Uani 1 1 d . . . C14 C -0.4221(2) 0.0963(3) 1.00917(18) 0.0260(11) Uani 1 1 d . . . H14A H -0.4499 0.1263 1.0345 0.031 Uiso 1 1 calc R . . C15 C -0.4552(2) 0.0709(3) 0.95155(19) 0.0287(11) Uani 1 1 d . . . H15A H -0.5052 0.0823 0.9373 0.034 Uiso 1 1 calc R . . C16 C -0.4139(2) 0.0284(3) 0.91485(18) 0.0254(11) Uani 1 1 d . . . N3 N -0.4491(2) 0.0025(3) 0.85341(17) 0.0371(11) Uani 1 1 d . . . O1 O -0.5136(2) 0.0201(3) 0.83753(14) 0.0538(11) Uani 1 1 d . . . O2 O -0.41275(19) -0.0368(3) 0.82182(14) 0.0604(12) Uani 1 1 d . . . C17 C -0.3422(2) 0.0103(3) 0.93443(19) 0.0282(11) Uani 1 1 d . . . H17A H -0.3150 -0.0197 0.9087 0.034 Uiso 1 1 calc R . . C18 C -0.3097(2) 0.0358(3) 0.99178(18) 0.0244(11) Uani 1 1 d . . . H18A H -0.2596 0.0240 1.0052 0.029 Uiso 1 1 calc R . . C19 C -0.1402(2) 0.2142(3) 1.18331(16) 0.0198(10) Uani 1 1 d . . . C20 C -0.0849(2) 0.2216(3) 1.16688(16) 0.0138(9) Uani 1 1 d . . . C21 C -0.0246(2) 0.2217(3) 1.13748(16) 0.0186(10) Uani 1 1 d . . . C22 C 0.0160(2) 0.1349(3) 1.13463(17) 0.0223(10) Uani 1 1 d . . . H22A H 0.0044 0.0760 1.1536 0.027 Uiso 1 1 calc R . . C23 C 0.0725(2) 0.1328(3) 1.10493(17) 0.0247(11) Uani 1 1 d . . . H23A H 0.0996 0.0735 1.1037 0.030 Uiso 1 1 calc R . . C24 C 0.0889(2) 0.2190(3) 1.07690(17) 0.0210(10) Uani 1 1 d . . . N4 N 0.1478(2) 0.2169(3) 1.04520(15) 0.0290(10) Uani 1 1 d . . . O3 O 0.18546(17) 0.1416(2) 1.04873(13) 0.0374(9) Uani 1 1 d . . . O4 O 0.15826(16) 0.2908(2) 1.01677(13) 0.0374(9) Uani 1 1 d . . . C25 C 0.0502(2) 0.3060(3) 1.07871(16) 0.0207(10) Uani 1 1 d . . . H25A H 0.0619 0.3644 1.0592 0.025 Uiso 1 1 calc R . . C26 C -0.0053(2) 0.3075(3) 1.10891(17) 0.0230(10) Uani 1 1 d . . . H26A H -0.0313 0.3677 1.1105 0.028 Uiso 1 1 calc R . . P1 P -0.17657(6) 0.04697(8) 1.25378(5) 0.0173(3) Uani 1 1 d . . . C1A C -0.1013(2) 0.0633(3) 1.31743(16) 0.0174(10) Uani 1 1 d . . . C1B C -0.1131(2) 0.0881(3) 1.37393(17) 0.0208(10) Uani 1 1 d . . . H1BA H -0.1610 0.0962 1.3795 0.025 Uiso 1 1 calc R . . C1C C -0.0559(2) 0.1011(3) 1.42214(17) 0.0231(10) Uani 1 1 d . . . H1CA H -0.0652 0.1167 1.4603 0.028 Uiso 1 1 calc R . . C1D C 0.0141(2) 0.0915(3) 1.41523(18) 0.0232(10) Uani 1 1 d . . . H1DA H 0.0529 0.0987 1.4486 0.028 Uiso 1 1 calc R . . C1E C 0.0272(2) 0.0713(3) 1.35936(18) 0.0252(11) Uani 1 1 d . . . H1EA H 0.0753 0.0672 1.3537 0.030 Uiso 1 1 calc R . . C1F C -0.0302(2) 0.0570(3) 1.31131(18) 0.0221(10) Uani 1 1 d . . . H1FA H -0.0204 0.0426 1.2732 0.027 Uiso 1 1 calc R . . C1G C -0.2375(2) -0.0409(3) 1.27960(18) 0.0186(10) Uani 1 1 d . . . C1H C -0.2995(2) -0.0649(3) 1.23899(18) 0.0210(10) Uani 1 1 d . . . H1HA H -0.3085 -0.0343 1.2007 0.025 Uiso 1 1 calc R . . C1I C -0.3494(2) -0.1326(3) 1.25249(19) 0.0266(11) Uani 1 1 d . . . H1IA H -0.3915 -0.1489 1.2237 0.032 Uiso 1 1 calc R . . C1J C -0.3364(2) -0.1758(3) 1.30863(19) 0.0265(11) Uani 1 1 d . . . H1JA H -0.3703 -0.2212 1.3188 0.032 Uiso 1 1 calc R . . C1K C -0.2747(2) -0.1535(3) 1.34985(19) 0.0245(11) Uani 1 1 d . . . H1KA H -0.2664 -0.1834 1.3883 0.029 Uiso 1 1 calc R . . C1L C -0.2246(2) -0.0875(3) 1.33545(18) 0.0220(10) Uani 1 1 d . . . H1LA H -0.1814 -0.0740 1.3636 0.026 Uiso 1 1 calc R . . C1M C -0.1383(2) -0.0385(3) 1.20607(17) 0.0180(10) Uani 1 1 d . . . C1N C -0.1474(2) -0.0227(3) 1.14472(17) 0.0195(10) Uani 1 1 d . . . H1NA H -0.1704 0.0361 1.1271 0.023 Uiso 1 1 calc R . . C1O C -0.1226(2) -0.0935(3) 1.10947(17) 0.0208(10) Uani 1 1 d . . . H1OA H -0.1296 -0.0832 1.0676 0.025 Uiso 1 1 calc R . . C1P C -0.0883(2) -0.1775(3) 1.13426(18) 0.0227(10) Uani 1 1 d . . . H1PA H -0.0722 -0.2257 1.1096 0.027 Uiso 1 1 calc R . . C1Q C -0.0769(2) -0.1927(3) 1.19546(18) 0.0227(10) Uani 1 1 d . . . H1QA H -0.0514 -0.2499 1.2129 0.027 Uiso 1 1 calc R . . C1R C -0.1028(2) -0.1243(3) 1.23078(18) 0.0213(10) Uani 1 1 d . . . H1RA H -0.0964 -0.1359 1.2725 0.026 Uiso 1 1 calc R . . P2 P -0.27772(6) 0.34540(8) 1.16621(5) 0.0181(3) Uani 1 1 d . . . C2A C -0.3749(2) 0.3532(3) 1.14643(18) 0.0196(10) Uani 1 1 d . . . C2B C -0.4114(2) 0.3536(3) 1.08660(19) 0.0291(12) Uani 1 1 d . . . H2BA H -0.3848 0.3465 1.0560 0.035 Uiso 1 1 calc R . . C2C C -0.4858(3) 0.3643(3) 1.0711(2) 0.0381(13) Uani 1 1 d . . . H2CA H -0.5093 0.3650 1.0302 0.046 Uiso 1 1 calc R . . C2D C -0.5255(3) 0.3738(4) 1.1150(2) 0.0402(14) Uani 1 1 d . . . H2DA H -0.5763 0.3814 1.1044 0.048 Uiso 1 1 calc R . . C2E C -0.4908(2) 0.3722(3) 1.1741(2) 0.0317(12) Uani 1 1 d . . . H2EA H -0.5178 0.3790 1.2045 0.038 Uiso 1 1 calc R . . C2F C -0.4171(2) 0.3608(3) 1.18951(18) 0.0249(11) Uani 1 1 d . . . H2FA H -0.3943 0.3580 1.2306 0.030 Uiso 1 1 calc R . . C2G C -0.2500(2) 0.4577(3) 1.21011(17) 0.0193(10) Uani 1 1 d . . . C2H C -0.2947(2) 0.5204(3) 1.23415(18) 0.0297(12) Uani 1 1 d . . . H2HA H -0.3444 0.5048 1.2294 0.036 Uiso 1 1 calc R . . C2I C -0.2674(3) 0.6062(3) 1.2652(2) 0.0381(13) Uani 1 1 d . . . H2IA H -0.2984 0.6474 1.2824 0.046 Uiso 1 1 calc R . . C2J C -0.1963(3) 0.6316(3) 1.27121(19) 0.0323(12) Uani 1 1 d . . . H2JA H -0.1784 0.6916 1.2909 0.039 Uiso 1 1 calc R . . C2K C -0.1511(3) 0.5693(3) 1.24836(18) 0.0291(12) Uani 1 1 d . . . H2KA H -0.1015 0.5855 1.2531 0.035 Uiso 1 1 calc R . . C2L C -0.1777(2) 0.4835(3) 1.21864(17) 0.0257(11) Uani 1 1 d . . . H2LA H -0.1458 0.4408 1.2036 0.031 Uiso 1 1 calc R . . C2M C -0.2529(2) 0.3850(3) 1.09672(17) 0.0220(10) Uani 1 1 d . . . C2N C -0.2201(2) 0.3239(3) 1.06193(17) 0.0211(10) Uani 1 1 d . . . H2NA H -0.2100 0.2564 1.0733 0.025 Uiso 1 1 calc R . . C2O C -0.2020(2) 0.3605(3) 1.01069(18) 0.0296(12) Uani 1 1 d . . . H2OA H -0.1789 0.3181 0.9872 0.036 Uiso 1 1 calc R . . C2P C -0.2169(3) 0.4577(4) 0.9932(2) 0.0391(14) Uani 1 1 d . . . H2PA H -0.2032 0.4823 0.9582 0.047 Uiso 1 1 calc R . . C2Q C -0.2515(3) 0.5193(3) 1.0263(2) 0.0399(14) Uani 1 1 d . . . H2QA H -0.2633 0.5857 1.0136 0.048 Uiso 1 1 calc R . . C2R C -0.2688(2) 0.4834(3) 1.07799(18) 0.0285(12) Uani 1 1 d . . . H2RA H -0.2919 0.5262 1.1013 0.034 Uiso 1 1 calc R . . C100 C -0.7050(3) 0.1859(4) 0.93249(19) 0.0435(14) Uani 1 1 d . . . H10B H -0.7015 0.1150 0.9212 0.052 Uiso 1 1 calc R . . H10C H -0.7460 0.1923 0.9528 0.052 Uiso 1 1 calc R . . Cl1 Cl -0.62499(7) 0.22079(11) 0.98234(6) 0.0573(4) Uani 1 1 d . . . Cl2 Cl -0.72138(8) 0.25887(9) 0.86802(6) 0.0467(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0177(2) 0.01996(19) 0.01030(18) -0.00175(15) 0.00372(14) 0.00022(16) N1 0.021(2) 0.0160(19) 0.0133(19) -0.0025(15) 0.0056(15) -0.0010(16) C1 0.027(3) 0.021(3) 0.016(2) 0.0011(19) 0.0082(19) 0.001(2) C2 0.020(3) 0.021(3) 0.021(3) 0.0018(19) 0.0028(19) -0.003(2) C3 0.025(3) 0.014(2) 0.011(2) -0.0007(17) -0.0023(18) 0.0007(19) I1 0.03024(19) 0.03202(18) 0.01509(16) -0.00527(13) -0.00092(12) -0.00475(15) C4 0.024(3) 0.020(2) 0.013(2) 0.0019(18) 0.0059(19) 0.004(2) C5 0.020(3) 0.013(2) 0.013(2) 0.0002(17) 0.0019(18) 0.0035(18) C6 0.018(3) 0.014(2) 0.017(2) 0.0023(18) 0.0009(18) 0.0020(19) C7 0.028(3) 0.020(2) 0.013(2) -0.0029(18) 0.0072(19) 0.000(2) C8 0.022(3) 0.020(2) 0.020(2) 0.0010(19) 0.0076(19) 0.004(2) I2 0.0298(2) 0.0432(2) 0.03275(19) -0.00814(16) 0.01864(15) -0.00704(16) C9 0.020(3) 0.022(3) 0.025(3) -0.002(2) 0.004(2) -0.005(2) C10 0.027(3) 0.023(3) 0.013(2) -0.0034(19) 0.0022(19) -0.003(2) N2 0.015(2) 0.0169(19) 0.0113(18) -0.0015(15) -0.0013(14) 0.0020(16) C11 0.016(2) 0.019(2) 0.020(2) 0.0025(19) 0.0104(19) 0.0020(19) C12 0.020(3) 0.017(2) 0.025(3) -0.001(2) 0.006(2) 0.001(2) C13 0.023(3) 0.019(2) 0.017(2) 0.0020(19) 0.0046(19) -0.004(2) C14 0.026(3) 0.029(3) 0.022(3) -0.006(2) 0.001(2) 0.000(2) C15 0.023(3) 0.031(3) 0.028(3) 0.002(2) -0.003(2) -0.003(2) C16 0.031(3) 0.030(3) 0.013(2) 0.002(2) 0.000(2) -0.012(2) N3 0.040(3) 0.038(3) 0.028(3) -0.007(2) -0.006(2) -0.015(2) O1 0.051(3) 0.058(3) 0.041(2) -0.0154(19) -0.0179(19) 0.006(2) O2 0.047(3) 0.113(4) 0.023(2) -0.029(2) 0.0107(18) -0.018(2) C17 0.027(3) 0.037(3) 0.022(3) -0.002(2) 0.008(2) -0.009(2) C18 0.017(3) 0.032(3) 0.023(3) 0.000(2) 0.003(2) -0.003(2) C19 0.033(3) 0.013(2) 0.009(2) -0.0020(17) -0.0050(19) 0.005(2) C20 0.015(2) 0.016(2) 0.008(2) -0.0011(17) -0.0024(17) 0.0017(18) C21 0.019(3) 0.025(3) 0.009(2) -0.0015(18) -0.0017(18) 0.000(2) C22 0.023(3) 0.027(3) 0.016(2) 0.0047(19) 0.0033(19) 0.000(2) C23 0.021(3) 0.031(3) 0.022(3) -0.005(2) 0.004(2) 0.003(2) C24 0.017(3) 0.033(3) 0.014(2) -0.001(2) 0.0048(18) -0.003(2) N4 0.025(3) 0.045(3) 0.018(2) -0.0037(19) 0.0053(18) -0.001(2) O3 0.028(2) 0.049(2) 0.038(2) -0.0048(17) 0.0129(16) 0.0058(18) O4 0.029(2) 0.057(2) 0.030(2) 0.0129(17) 0.0141(15) -0.0029(18) C25 0.026(3) 0.022(2) 0.013(2) 0.0036(19) 0.0005(19) -0.004(2) C26 0.026(3) 0.023(3) 0.020(3) -0.003(2) 0.003(2) 0.001(2) P1 0.0194(7) 0.0220(6) 0.0108(6) -0.0012(5) 0.0042(5) 0.0000(5) C1A 0.022(3) 0.018(2) 0.011(2) 0.0021(17) 0.0008(18) 0.0007(19) C1B 0.022(3) 0.020(2) 0.021(3) -0.0017(19) 0.006(2) 0.000(2) C1C 0.040(3) 0.019(2) 0.010(2) -0.0015(19) 0.004(2) -0.002(2) C1D 0.027(3) 0.020(3) 0.019(3) 0.001(2) -0.003(2) -0.006(2) C1E 0.026(3) 0.023(3) 0.026(3) 0.002(2) 0.006(2) -0.002(2) C1F 0.028(3) 0.023(3) 0.016(2) 0.0001(19) 0.007(2) 0.001(2) C1G 0.021(3) 0.017(2) 0.020(2) -0.0042(19) 0.0071(19) 0.0017(19) C1H 0.024(3) 0.020(3) 0.019(2) 0.0020(19) 0.005(2) 0.004(2) C1I 0.021(3) 0.027(3) 0.030(3) -0.005(2) 0.001(2) 0.002(2) C1J 0.026(3) 0.023(3) 0.036(3) 0.005(2) 0.018(2) 0.000(2) C1K 0.029(3) 0.025(3) 0.023(3) 0.005(2) 0.013(2) 0.008(2) C1L 0.019(3) 0.027(3) 0.021(3) 0.001(2) 0.0044(19) 0.002(2) C1M 0.018(2) 0.021(2) 0.016(2) -0.0030(19) 0.0046(18) -0.002(2) C1N 0.017(3) 0.022(3) 0.018(2) 0.0013(19) 0.0017(19) 0.000(2) C1O 0.025(3) 0.026(3) 0.012(2) -0.003(2) 0.0065(19) 0.002(2) C1P 0.026(3) 0.022(3) 0.023(3) -0.008(2) 0.011(2) 0.001(2) C1Q 0.026(3) 0.019(2) 0.024(3) 0.001(2) 0.006(2) 0.005(2) C1R 0.028(3) 0.021(3) 0.015(2) 0.0008(19) 0.0037(19) -0.004(2) P2 0.0198(7) 0.0222(7) 0.0129(6) -0.0015(5) 0.0051(5) 0.0012(5) C2A 0.022(3) 0.019(2) 0.018(2) -0.0022(19) 0.0055(19) -0.002(2) C2B 0.027(3) 0.039(3) 0.022(3) -0.002(2) 0.007(2) -0.003(2) C2C 0.030(3) 0.054(4) 0.027(3) 0.000(2) -0.002(2) -0.010(3) C2D 0.021(3) 0.058(4) 0.041(3) 0.008(3) 0.007(2) 0.002(3) C2E 0.028(3) 0.037(3) 0.031(3) 0.006(2) 0.010(2) 0.000(2) C2F 0.025(3) 0.032(3) 0.019(3) 0.004(2) 0.007(2) -0.002(2) C2G 0.023(3) 0.020(2) 0.015(2) 0.0007(19) 0.0045(19) 0.000(2) C2H 0.030(3) 0.030(3) 0.031(3) -0.007(2) 0.010(2) -0.005(2) C2I 0.044(4) 0.030(3) 0.042(3) -0.013(2) 0.014(3) 0.006(3) C2J 0.044(4) 0.026(3) 0.026(3) -0.006(2) 0.003(2) -0.004(2) C2K 0.032(3) 0.036(3) 0.021(3) -0.003(2) 0.009(2) -0.010(2) C2L 0.028(3) 0.030(3) 0.019(3) 0.001(2) 0.005(2) 0.001(2) C2M 0.024(3) 0.028(3) 0.014(2) -0.001(2) 0.0045(19) -0.001(2) C2N 0.026(3) 0.017(2) 0.021(3) 0.0005(19) 0.006(2) 0.001(2) C2O 0.041(3) 0.029(3) 0.024(3) 0.000(2) 0.017(2) 0.007(2) C2P 0.058(4) 0.041(3) 0.028(3) 0.008(2) 0.029(3) 0.006(3) C2Q 0.064(4) 0.030(3) 0.033(3) 0.008(2) 0.027(3) 0.010(3) C2R 0.042(3) 0.028(3) 0.019(3) 0.001(2) 0.014(2) 0.006(2) C100 0.037(3) 0.048(4) 0.042(3) 0.002(3) -0.001(3) -0.007(3) Cl1 0.0380(9) 0.0643(11) 0.0648(10) 0.0023(8) -0.0004(7) -0.0130(8) Cl2 0.0661(11) 0.0365(8) 0.0396(8) 0.0021(6) 0.0158(7) -0.0029(7) _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 C19 1.986(4) . ? Ru1 C11 1.992(4) . ? Ru1 N1 2.100(3) . ? Ru1 N2 2.125(3) . ? Ru1 P2 2.3536(12) . ? Ru1 P1 2.3569(12) . ? N1 C1 1.327(5) . ? N1 C5 1.368(4) . ? C1 C2 1.378(5) . ? C2 C3 1.383(5) . ? C3 C4 1.378(5) . ? C3 I1 2.087(4) . ? C4 C5 1.394(5) . ? C5 C6 1.469(5) . ? C6 N2 1.363(4) . ? C6 C7 1.395(5) . ? C7 C8 1.376(5) . ? C8 C9 1.380(5) . ? C8 I2 2.094(4) . ? C9 C10 1.392(5) . ? C10 N2 1.334(5) . ? C11 C12 1.203(5) . ? C12 C13 1.441(5) . ? C13 C14 1.395(5) . ? C13 C18 1.408(5) . ? C14 C15 1.380(5) . ? C15 C16 1.385(5) . ? C16 C17 1.363(6) . ? C16 N3 1.468(5) . ? N3 O2 1.217(4) . ? N3 O1 1.226(5) . ? C17 C18 1.372(5) . ? C19 C20 1.190(5) . ? C20 C21 1.443(5) . ? C21 C22 1.405(5) . ? C21 C26 1.409(5) . ? C22 C23 1.384(5) . ? C23 C24 1.389(5) . ? C24 C25 1.385(5) . ? C24 N4 1.453(5) . ? N4 O4 1.225(4) . ? N4 O3 1.230(4) . ? C25 C26 1.375(5) . ? P1 C1A 1.829(4) . ? P1 C1G 1.833(4) . ? P1 C1M 1.834(4) . ? C1A C1F 1.389(5) . ? C1A C1B 1.398(5) . ? C1B C1C 1.389(5) . ? C1C C1D 1.375(5) . ? C1D C1E 1.379(5) . ? C1E C1F 1.391(6) . ? C1G C1H 1.378(5) . ? C1G C1L 1.398(5) . ? C1H C1I 1.392(5) . ? C1I C1J 1.384(5) . ? C1J C1K 1.374(6) . ? C1K C1L 1.388(5) . ? C1M C1R 1.393(5) . ? C1M C1N 1.395(5) . ? C1N C1O 1.390(5) . ? C1O C1P 1.365(5) . ? C1P C1Q 1.387(5) . ? C1Q C1R 1.380(5) . ? P2 C2A 1.809(4) . ? P2 C2G 1.827(4) . ? P2 C2M 1.829(4) . ? C2A C2F 1.396(5) . ? C2A C2B 1.400(5) . ? C2B C2C 1.388(6) . ? C2C C2D 1.381(6) . ? C2D C2E 1.377(6) . ? C2E C2F 1.379(6) . ? C2G C2H 1.387(5) . ? C2G C2L 1.388(5) . ? C2H C2I 1.394(6) . ? C2I C2J 1.372(6) . ? C2J C2K 1.376(6) . ? C2K C2L 1.379(5) . ? C2M C2N 1.378(5) . ? C2M C2R 1.401(5) . ? C2N C2O 1.380(5) . ? C2O C2P 1.376(6) . ? C2P C2Q 1.376(5) . ? C2Q C2R 1.379(5) . ? C100 Cl2 1.744(4) . ? C100 Cl1 1.763(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C19 Ru1 C11 92.01(15) . . ? C19 Ru1 N1 94.76(14) . . ? C11 Ru1 N1 172.31(14) . . ? C19 Ru1 N2 171.39(14) . . ? C11 Ru1 N2 96.46(14) . . ? N1 Ru1 N2 76.89(12) . . ? C19 Ru1 P2 90.97(11) . . ? C11 Ru1 P2 82.83(12) . . ? N1 Ru1 P2 93.40(9) . . ? N2 Ru1 P2 91.58(9) . . ? C19 Ru1 P1 84.31(11) . . ? C11 Ru1 P1 93.57(12) . . ? N1 Ru1 P1 90.73(9) . . ? N2 Ru1 P1 93.63(9) . . ? P2 Ru1 P1 173.98(4) . . ? C1 N1 C5 118.0(3) . . ? C1 N1 Ru1 125.3(3) . . ? C5 N1 Ru1 116.7(3) . . ? N1 C1 C2 124.1(4) . . ? C1 C2 C3 118.1(4) . . ? C4 C3 C2 119.3(4) . . ? C4 C3 I1 121.2(3) . . ? C2 C3 I1 119.2(3) . . ? C3 C4 C5 119.5(4) . . ? N1 C5 C4 120.9(4) . . ? N1 C5 C6 115.3(3) . . ? C4 C5 C6 123.7(3) . . ? N2 C6 C7 121.0(4) . . ? N2 C6 C5 114.9(3) . . ? C7 C6 C5 124.1(4) . . ? C8 C7 C6 119.7(4) . . ? C7 C8 C9 119.3(4) . . ? C7 C8 I2 121.1(3) . . ? C9 C8 I2 119.6(3) . . ? C8 C9 C10 118.4(4) . . ? N2 C10 C9 123.1(4) . . ? C10 N2 C6 118.4(3) . . ? C10 N2 Ru1 125.4(3) . . ? C6 N2 Ru1 116.2(3) . . ? C12 C11 Ru1 173.9(4) . . ? C11 C12 C13 173.3(4) . . ? C14 C13 C18 117.2(4) . . ? C14 C13 C12 121.7(4) . . ? C18 C13 C12 121.1(4) . . ? C15 C14 C13 121.6(4) . . ? C14 C15 C16 118.7(4) . . ? C17 C16 C15 121.7(4) . . ? C17 C16 N3 119.8(4) . . ? C15 C16 N3 118.4(4) . . ? O2 N3 O1 124.1(4) . . ? O2 N3 C16 118.1(4) . . ? O1 N3 C16 117.8(4) . . ? C16 C17 C18 119.3(4) . . ? C17 C18 C13 121.5(4) . . ? C20 C19 Ru1 177.0(4) . . ? C19 C20 C21 169.7(4) . . ? C22 C21 C26 117.3(4) . . ? C22 C21 C20 121.2(4) . . ? C26 C21 C20 121.6(4) . . ? C23 C22 C21 121.9(4) . . ? C22 C23 C24 118.7(4) . . ? C25 C24 C23 121.1(4) . . ? C25 C24 N4 120.0(4) . . ? C23 C24 N4 118.9(4) . . ? O4 N4 O3 122.9(4) . . ? O4 N4 C24 118.4(4) . . ? O3 N4 C24 118.7(4) . . ? C26 C25 C24 119.6(4) . . ? C25 C26 C21 121.4(4) . . ? C1A P1 C1G 105.12(18) . . ? C1A P1 C1M 102.07(18) . . ? C1G P1 C1M 98.33(18) . . ? C1A P1 Ru1 113.76(13) . . ? C1G P1 Ru1 115.28(14) . . ? C1M P1 Ru1 120.03(14) . . ? C1F C1A C1B 117.0(4) . . ? C1F C1A P1 121.8(3) . . ? C1B C1A P1 121.1(3) . . ? C1C C1B C1A 121.1(4) . . ? C1D C1C C1B 120.7(4) . . ? C1C C1D C1E 119.3(4) . . ? C1D C1E C1F 119.8(4) . . ? C1A C1F C1E 122.0(4) . . ? C1H C1G C1L 118.4(4) . . ? C1H C1G P1 116.1(3) . . ? C1L C1G P1 125.4(3) . . ? C1G C1H C1I 121.8(4) . . ? C1J C1I C1H 118.7(4) . . ? C1K C1J C1I 120.6(4) . . ? C1J C1K C1L 120.2(4) . . ? C1K C1L C1G 120.2(4) . . ? C1R C1M C1N 118.8(4) . . ? C1R C1M P1 119.5(3) . . ? C1N C1M P1 121.6(3) . . ? C1O C1N C1M 119.7(4) . . ? C1P C1O C1N 120.8(4) . . ? C1O C1P C1Q 120.2(4) . . ? C1R C1Q C1P 119.6(4) . . ? C1Q C1R C1M 120.9(4) . . ? C2A P2 C2G 104.60(19) . . ? C2A P2 C2M 101.46(19) . . ? C2G P2 C2M 98.16(18) . . ? C2A P2 Ru1 116.21(13) . . ? C2G P2 Ru1 113.30(14) . . ? C2M P2 Ru1 120.49(14) . . ? C2F C2A C2B 116.8(4) . . ? C2F C2A P2 122.1(3) . . ? C2B C2A P2 121.1(3) . . ? C2C C2B C2A 121.3(4) . . ? C2D C2C C2B 120.2(4) . . ? C2E C2D C2C 119.4(5) . . ? C2F C2E C2D 120.4(4) . . ? C2E C2F C2A 121.8(4) . . ? C2H C2G C2L 117.5(4) . . ? C2H C2G P2 126.0(3) . . ? C2L C2G P2 116.5(3) . . ? C2G C2H C2I 120.6(4) . . ? C2J C2I C2H 120.7(4) . . ? C2K C2J C2I 119.3(4) . . ? C2J C2K C2L 120.0(4) . . ? C2K C2L C2G 121.8(4) . . ? C2N C2M C2R 118.6(4) . . ? C2N C2M P2 123.9(3) . . ? C2R C2M P2 117.5(3) . . ? C2M C2N C2O 120.1(4) . . ? C2P C2O C2N 120.8(4) . . ? C2Q C2P C2O 120.1(4) . . ? C2P C2Q C2R 119.3(4) . . ? C2Q C2R C2M 121.1(4) . . ? Cl2 C100 Cl1 112.1(3) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.417 _refine_diff_density_min -1.059 _refine_diff_density_rms 0.109 ###END data_4 _database_code_depnum_ccdc_archive 'CCDC 246095' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H53 Cl2 F6 N4 P3 Ru' _chemical_formula_weight 1148.89 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 P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.692(6) _cell_length_b 11.874(4) _cell_length_c 26.902(8) _cell_angle_alpha 90.00 _cell_angle_beta 97.69(3) _cell_angle_gamma 90.00 _cell_volume 5284(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 108 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Prism _exptl_crystal_colour Red _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.444 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2352 _exptl_absorpt_coefficient_mu 0.551 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.666 _exptl_absorpt_correction_T_max 0.962 _exptl_absorpt_process_details 'SADABS (Sheldrick 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'omega scans with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 33710 _diffrn_reflns_av_R_equivalents 0.0866 _diffrn_reflns_av_sigmaI/netI 0.1208 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.23 _diffrn_reflns_theta_max 27.49 _reflns_number_total 12121 _reflns_number_gt 6674 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0985P)^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 12121 _refine_ls_number_parameters 640 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1372 _refine_ls_R_factor_gt 0.0663 _refine_ls_wR_factor_ref 0.1928 _refine_ls_wR_factor_gt 0.1619 _refine_ls_goodness_of_fit_ref 0.987 _refine_ls_restrained_S_all 0.987 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.78958(2) -0.11960(4) 1.157733(14) 0.02538(13) Uani 1 1 d . . . N1 N 0.8726(2) -0.1684(4) 1.10835(14) 0.0256(9) Uani 1 1 d . . . C1 C 0.9496(3) -0.2029(5) 1.12131(19) 0.0304(12) Uani 1 1 d . . . H1A H 0.9732 -0.1941 1.1552 0.036 Uiso 1 1 calc R . . C2 C 0.9955(3) -0.2500(5) 1.0882(2) 0.0352(13) Uani 1 1 d . . . H2A H 1.0495 -0.2726 1.0993 0.042 Uiso 1 1 calc R . . C3 C 0.9631(3) -0.2650(5) 1.0381(2) 0.0342(13) Uani 1 1 d . . . C4 C 0.8844(3) -0.2232(5) 1.02387(19) 0.0332(13) Uani 1 1 d . . . H4A H 0.8607 -0.2272 0.9898 0.040 Uiso 1 1 calc R . . C5 C 0.8419(3) -0.1768(5) 1.05890(18) 0.0285(12) Uani 1 1 d . . . C6 C 1.0095(4) -0.3233(6) 1.0015(2) 0.0492(16) Uani 1 1 d . . . H6A H 1.0626 -0.3460 1.0186 0.074 Uiso 1 1 calc R . . H6B H 1.0165 -0.2719 0.9739 0.074 Uiso 1 1 calc R . . H6C H 0.9797 -0.3902 0.9882 0.074 Uiso 1 1 calc R . . C7 C 0.7568(3) -0.1368(5) 1.04715(18) 0.0294(12) Uani 1 1 d . . . C8 C 0.7156(3) -0.1367(5) 0.9989(2) 0.0375(14) Uani 1 1 d . . . H8A H 0.7436 -0.1535 0.9712 0.045 Uiso 1 1 calc R . . C9 C 0.6332(3) -0.1120(5) 0.9907(2) 0.0415(14) Uani 1 1 d . . . C10 C 0.5974(3) -0.0824(5) 1.0322(2) 0.0414(15) Uani 1 1 d . . . H10A H 0.5416 -0.0633 1.0282 0.050 Uiso 1 1 calc R . . C11 C 0.6416(3) -0.0803(5) 1.0799(2) 0.0373(14) Uani 1 1 d . . . H11A H 0.6155 -0.0591 1.1077 0.045 Uiso 1 1 calc R . . C12 C 0.5862(4) -0.1187(7) 0.9388(2) 0.065(2) Uani 1 1 d . . . H12A H 0.5294 -0.1000 0.9404 0.098 Uiso 1 1 calc R . . H12B H 0.5898 -0.1953 0.9256 0.098 Uiso 1 1 calc R . . H12C H 0.6087 -0.0653 0.9166 0.098 Uiso 1 1 calc R . . N2 N 0.7205(2) -0.1077(4) 1.08742(15) 0.0284(10) Uani 1 1 d . . . C13 C 0.6947(3) -0.0762(5) 1.19391(18) 0.0304(12) Uani 1 1 d . . . C14 C 0.6381(3) -0.0489(6) 1.2129(2) 0.0422(15) Uani 1 1 d . . . C15 C 0.5675(4) -0.0082(8) 1.2359(3) 0.070(2) Uani 1 1 d . . . C16 C 0.5030(5) 0.0345(13) 1.1965(4) 0.171(7) Uani 1 1 d . . . H16A H 0.4849 -0.0266 1.1733 0.257 Uiso 1 1 calc R . . H16B H 0.5246 0.0962 1.1781 0.257 Uiso 1 1 calc R . . H16C H 0.4573 0.0620 1.2124 0.257 Uiso 1 1 calc R . . C17 C 0.5382(6) -0.0984(8) 1.2685(4) 0.120(4) Uani 1 1 d . . . H17A H 0.5226 -0.1652 1.2481 0.180 Uiso 1 1 calc R . . H17B H 0.4915 -0.0705 1.2832 0.180 Uiso 1 1 calc R . . H17C H 0.5816 -0.1182 1.2953 0.180 Uiso 1 1 calc R . . C18 C 0.5931(6) 0.0993(8) 1.2701(3) 0.094(3) Uani 1 1 d . . . H18A H 0.6362 0.0783 1.2969 0.140 Uiso 1 1 calc R . . H18B H 0.5462 0.1267 1.2849 0.140 Uiso 1 1 calc R . . H18C H 0.6125 0.1588 1.2495 0.140 Uiso 1 1 calc R . . N3 N 0.8675(3) -0.1367(4) 1.22025(16) 0.0277(10) Uani 1 1 d . . . N4 N 0.9045(3) -0.1499(5) 1.2527(2) 0.0571(15) Uani 1 1 d . . . P1 P 0.82596(8) 0.07382(13) 1.15659(5) 0.0296(3) Uani 1 1 d . . . C1A C 0.7561(4) 0.1702(5) 1.1189(2) 0.0424(15) Uani 1 1 d . . . C1B C 0.7752(5) 0.2355(7) 1.0795(3) 0.080(3) Uani 1 1 d . . . H1BA H 0.8263 0.2280 1.0679 0.096 Uiso 1 1 calc R . . C1C C 0.7176(9) 0.3136(9) 1.0566(4) 0.122(4) Uani 1 1 d . . . H1CA H 0.7314 0.3621 1.0310 0.146 Uiso 1 1 calc R . . C1D C 0.6406(6) 0.3202(8) 1.0715(4) 0.096(3) Uani 1 1 d . . . H1DA H 0.5997 0.3656 1.0535 0.115 Uiso 1 1 calc R . . C1E C 0.6263(5) 0.2621(8) 1.1109(4) 0.089(3) Uani 1 1 d . . . H1EA H 0.5766 0.2730 1.1237 0.107 Uiso 1 1 calc R . . C1F C 0.6829(5) 0.1834(7) 1.1348(3) 0.078(2) Uani 1 1 d . . . H1FA H 0.6695 0.1398 1.1621 0.094 Uiso 1 1 calc R . . C1G C 0.9246(3) 0.0895(5) 1.1358(2) 0.0368(14) Uani 1 1 d . . . C1H C 0.9347(4) 0.0730(6) 1.0849(2) 0.0512(17) Uani 1 1 d . . . H1HA H 0.8885 0.0621 1.0606 0.061 Uiso 1 1 calc R . . C1I C 1.0109(5) 0.0726(6) 1.0701(3) 0.064(2) Uani 1 1 d . . . H1IA H 1.0167 0.0635 1.0356 0.077 Uiso 1 1 calc R . . C1J C 1.0792(5) 0.0854(7) 1.1056(3) 0.067(2) Uani 1 1 d . . . H1JA H 1.1318 0.0850 1.0957 0.081 Uiso 1 1 calc R . . C1K C 1.0693(4) 0.0987(7) 1.1554(3) 0.064(2) Uani 1 1 d . . . H1KA H 1.1154 0.1074 1.1799 0.077 Uiso 1 1 calc R . . C1L C 0.9934(4) 0.0996(6) 1.1696(2) 0.0470(16) Uani 1 1 d . . . H1LA H 0.9883 0.1075 1.2042 0.056 Uiso 1 1 calc R . . C1M C 0.8393(3) 0.1511(4) 1.21633(18) 0.0274(12) Uani 1 1 d . . . C1N C 0.8722(3) 0.2593(5) 1.2174(2) 0.0370(14) Uani 1 1 d . . . H1NA H 0.8887 0.2900 1.1878 0.044 Uiso 1 1 calc R . . C1O C 0.8810(3) 0.3224(5) 1.2609(2) 0.0389(14) Uani 1 1 d . . . H1OA H 0.9034 0.3960 1.2614 0.047 Uiso 1 1 calc R . . C1P C 0.8566(3) 0.2767(5) 1.3042(2) 0.0390(14) Uani 1 1 d . . . H1PA H 0.8626 0.3193 1.3344 0.047 Uiso 1 1 calc R . . C1Q C 0.8242(3) 0.1712(5) 1.3035(2) 0.0383(14) Uani 1 1 d . . . H1QA H 0.8078 0.1410 1.3332 0.046 Uiso 1 1 calc R . . C1R C 0.8147(3) 0.1074(5) 1.25976(19) 0.0336(13) Uani 1 1 d . . . H1RA H 0.7916 0.0343 1.2596 0.040 Uiso 1 1 calc R . . P2 P 0.75128(8) -0.31335(12) 1.16442(5) 0.0273(3) Uani 1 1 d . . . C2A C 0.8335(3) -0.4077(5) 1.1522(2) 0.0328(13) Uani 1 1 d . . . C2B C 0.8366(4) -0.4674(6) 1.1087(2) 0.0533(18) Uani 1 1 d . . . H2BA H 0.7910 -0.4692 1.0834 0.064 Uiso 1 1 calc R . . C2C C 0.9072(4) -0.5254(6) 1.1018(3) 0.062(2) Uani 1 1 d . . . H2CA H 0.9092 -0.5658 1.0715 0.074 Uiso 1 1 calc R . . C2D C 0.9736(4) -0.5254(6) 1.1376(3) 0.0530(18) Uani 1 1 d . . . H2DA H 1.0211 -0.5652 1.1323 0.064 Uiso 1 1 calc R . . C2E C 0.9708(4) -0.4680(6) 1.1809(2) 0.0473(16) Uani 1 1 d . . . H2EA H 1.0164 -0.4680 1.2062 0.057 Uiso 1 1 calc R . . C2F C 0.9014(3) -0.4089(5) 1.1885(2) 0.0387(14) Uani 1 1 d . . . H2FA H 0.9003 -0.3688 1.2190 0.046 Uiso 1 1 calc R . . C2G C 0.6593(3) -0.3545(5) 1.1229(2) 0.0318(13) Uani 1 1 d . . . C2H C 0.5876(3) -0.3704(5) 1.1425(2) 0.0443(15) Uani 1 1 d . . . H2HA H 0.5870 -0.3652 1.1776 0.053 Uiso 1 1 calc R . . C2I C 0.5166(4) -0.3939(6) 1.1112(3) 0.0577(19) Uani 1 1 d . . . H2IA H 0.4678 -0.4053 1.1250 0.069 Uiso 1 1 calc R . . C2J C 0.5165(4) -0.4006(6) 1.0601(3) 0.0569(19) Uani 1 1 d . . . H2JA H 0.4677 -0.4173 1.0389 0.068 Uiso 1 1 calc R . . C2K C 0.5865(4) -0.3835(5) 1.0397(2) 0.0462(15) Uani 1 1 d . . . H2KA H 0.5862 -0.3870 1.0044 0.055 Uiso 1 1 calc R . . C2L C 0.6584(3) -0.3608(5) 1.0710(2) 0.0353(13) Uani 1 1 d . . . H2LA H 0.7070 -0.3495 1.0569 0.042 Uiso 1 1 calc R . . C2M C 0.7325(3) -0.3636(5) 1.22613(19) 0.0310(13) Uani 1 1 d . . . C2N C 0.7231(3) -0.4783(6) 1.2332(2) 0.0420(15) Uani 1 1 d . . . H2NA H 0.7254 -0.5287 1.2060 0.050 Uiso 1 1 calc R . . C2O C 0.7104(3) -0.5204(6) 1.2800(3) 0.0516(18) Uani 1 1 d . . . H2OA H 0.7036 -0.5989 1.2847 0.062 Uiso 1 1 calc R . . C2P C 0.7077(4) -0.4468(7) 1.3191(2) 0.0526(19) Uani 1 1 d . . . H2PA H 0.6987 -0.4750 1.3509 0.063 Uiso 1 1 calc R . . C2Q C 0.7176(4) -0.3345(7) 1.3131(2) 0.0490(17) Uani 1 1 d . . . H2QA H 0.7164 -0.2851 1.3407 0.059 Uiso 1 1 calc R . . C2R C 0.7295(3) -0.2917(6) 1.26687(19) 0.0374(14) Uani 1 1 d . . . H2RA H 0.7356 -0.2129 1.2628 0.045 Uiso 1 1 calc R . . P3 P 0.75836(12) -0.04887(18) 1.42443(7) 0.0587(5) Uani 1 1 d . . . F1 F 0.8175(3) 0.0535(5) 1.4243(2) 0.119(2) Uani 1 1 d . . . F2 F 0.7371(3) -0.0394(4) 1.36582(17) 0.1086(19) Uani 1 1 d . . . F3 F 0.7006(5) -0.1517(5) 1.4239(3) 0.157(3) Uani 1 1 d . . . F4 F 0.8276(5) -0.1333(6) 1.4177(2) 0.153(3) Uani 1 1 d . . . F5 F 0.6879(3) 0.0308(5) 1.4339(3) 0.129(2) Uani 1 1 d . . . F6 F 0.7793(4) -0.0598(5) 1.48299(16) 0.1120(19) Uani 1 1 d . . . C100 C 0.7166(7) -0.7095(12) 1.4394(6) 0.206(8) Uani 1 1 d D . . H10B H 0.7340 -0.7861 1.4308 0.247 Uiso 1 1 calc R . . H10C H 0.6995 -0.7137 1.4732 0.247 Uiso 1 1 calc R . . Cl1 Cl 0.6368(3) -0.6753(4) 1.3991(2) 0.245(3) Uani 1 1 d D . . Cl2 Cl 0.7987(2) -0.6230(3) 1.44286(12) 0.1242(10) Uani 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0194(2) 0.0363(3) 0.01997(19) 0.0002(2) 0.00104(14) 0.00026(19) N1 0.021(2) 0.035(3) 0.021(2) 0.0015(19) 0.0022(17) -0.0035(18) C1 0.025(3) 0.040(3) 0.026(3) 0.001(2) 0.002(2) -0.004(2) C2 0.022(3) 0.049(4) 0.037(3) 0.004(3) 0.010(2) 0.002(2) C3 0.029(3) 0.042(4) 0.033(3) 0.002(3) 0.010(2) 0.004(2) C4 0.031(3) 0.044(4) 0.023(3) 0.006(2) 0.002(2) 0.002(2) C5 0.026(3) 0.037(3) 0.022(2) 0.003(2) 0.000(2) -0.003(2) C6 0.045(4) 0.063(4) 0.041(3) -0.009(3) 0.008(3) 0.011(3) C7 0.026(3) 0.035(3) 0.026(2) 0.003(2) 0.000(2) 0.002(2) C8 0.030(3) 0.055(4) 0.026(3) -0.002(3) 0.000(2) 0.004(3) C9 0.039(3) 0.052(4) 0.031(3) 0.003(3) -0.005(2) 0.009(3) C10 0.031(3) 0.061(4) 0.030(3) -0.003(3) -0.006(2) 0.017(3) C11 0.026(3) 0.054(4) 0.032(3) -0.006(3) 0.001(2) 0.008(3) C12 0.053(4) 0.106(6) 0.032(3) -0.001(4) -0.010(3) 0.028(4) N2 0.021(2) 0.038(3) 0.025(2) 0.001(2) 0.0000(17) 0.0022(19) C13 0.032(3) 0.036(3) 0.022(2) -0.001(2) 0.002(2) 0.003(2) C14 0.024(3) 0.061(4) 0.040(3) 0.000(3) 0.000(3) 0.005(3) C15 0.032(4) 0.135(8) 0.044(4) -0.006(5) 0.006(3) 0.017(4) C16 0.043(5) 0.37(2) 0.096(8) 0.031(11) 0.007(5) 0.070(9) C17 0.097(8) 0.114(9) 0.172(11) 0.018(8) 0.100(8) 0.014(6) C18 0.094(7) 0.109(8) 0.081(6) -0.019(6) 0.028(5) 0.031(6) N3 0.036(3) 0.027(3) 0.022(2) 0.001(2) 0.010(2) 0.000(2) N4 0.044(3) 0.055(4) 0.072(4) -0.004(3) 0.004(3) -0.005(3) P1 0.0297(7) 0.0360(8) 0.0222(6) 0.0022(6) 0.0001(5) -0.0006(6) C1A 0.052(4) 0.033(3) 0.036(3) 0.000(3) -0.015(3) -0.002(3) C1B 0.090(6) 0.082(6) 0.064(5) 0.029(5) -0.002(4) 0.012(5) C1C 0.171(12) 0.080(8) 0.099(8) 0.051(6) -0.037(8) 0.000(8) C1D 0.080(7) 0.080(7) 0.109(8) 0.032(6) -0.053(6) 0.006(5) C1E 0.059(5) 0.087(7) 0.112(7) 0.018(6) -0.022(5) 0.023(5) C1F 0.065(5) 0.089(6) 0.080(6) 0.026(5) 0.003(4) 0.028(5) C1G 0.042(3) 0.042(4) 0.028(3) 0.001(3) 0.012(2) -0.004(3) C1H 0.067(5) 0.059(4) 0.029(3) -0.005(3) 0.012(3) -0.019(4) C1I 0.085(6) 0.070(5) 0.044(4) -0.007(4) 0.038(4) -0.027(4) C1J 0.055(5) 0.080(6) 0.074(5) 0.000(4) 0.038(4) -0.007(4) C1K 0.040(4) 0.102(7) 0.053(4) 0.003(4) 0.013(3) -0.001(4) C1L 0.039(3) 0.067(5) 0.037(3) 0.009(3) 0.012(3) 0.004(3) C1M 0.025(3) 0.028(3) 0.027(3) 0.000(2) -0.003(2) -0.002(2) C1N 0.034(3) 0.048(4) 0.029(3) -0.001(3) 0.006(2) -0.001(3) C1O 0.036(3) 0.034(3) 0.044(3) -0.005(3) -0.001(3) -0.004(3) C1P 0.034(3) 0.051(4) 0.030(3) -0.010(3) -0.003(2) 0.007(3) C1Q 0.040(3) 0.051(4) 0.024(3) 0.000(3) 0.005(2) -0.003(3) C1R 0.032(3) 0.035(3) 0.033(3) -0.001(3) 0.003(2) -0.004(2) P2 0.0210(7) 0.0367(9) 0.0242(6) -0.0006(6) 0.0034(5) 0.0003(6) C2A 0.030(3) 0.037(3) 0.033(3) 0.003(2) 0.012(2) 0.001(2) C2B 0.045(4) 0.073(5) 0.042(4) -0.006(3) 0.007(3) 0.019(3) C2C 0.064(5) 0.075(5) 0.051(4) -0.016(4) 0.026(4) 0.021(4) C2D 0.039(4) 0.061(5) 0.063(4) 0.014(4) 0.020(3) 0.020(3) C2E 0.033(3) 0.060(5) 0.050(4) 0.016(3) 0.006(3) 0.008(3) C2F 0.031(3) 0.048(4) 0.037(3) 0.010(3) 0.005(2) 0.009(3) C2G 0.031(3) 0.032(3) 0.032(3) -0.005(2) 0.001(2) 0.000(2) C2H 0.027(3) 0.064(5) 0.041(3) -0.005(3) 0.001(2) -0.001(3) C2I 0.026(3) 0.092(6) 0.054(4) 0.000(4) 0.003(3) -0.006(3) C2J 0.029(3) 0.080(5) 0.056(4) 0.000(4) -0.017(3) -0.005(3) C2K 0.051(4) 0.049(4) 0.036(3) -0.004(3) -0.007(3) -0.005(3) C2L 0.031(3) 0.038(4) 0.035(3) -0.002(3) -0.001(2) 0.003(2) C2M 0.019(2) 0.043(4) 0.031(3) 0.007(3) 0.006(2) 0.003(2) C2N 0.024(3) 0.057(4) 0.046(3) 0.012(3) 0.008(3) 0.005(3) C2O 0.031(3) 0.055(4) 0.070(5) 0.035(4) 0.014(3) 0.008(3) C2P 0.034(3) 0.090(6) 0.037(3) 0.018(4) 0.014(3) 0.011(4) C2Q 0.037(4) 0.075(5) 0.036(3) 0.007(3) 0.010(3) 0.004(3) C2R 0.028(3) 0.058(4) 0.027(3) 0.001(3) 0.005(2) 0.003(3) P3 0.0621(12) 0.0657(14) 0.0473(10) 0.0157(10) 0.0031(9) 0.0038(10) F1 0.098(4) 0.152(5) 0.101(4) 0.001(4) -0.007(3) -0.069(4) F2 0.143(5) 0.110(4) 0.061(3) 0.032(3) -0.030(3) -0.035(3) F3 0.243(9) 0.102(5) 0.135(6) 0.001(4) 0.053(6) -0.082(5) F4 0.194(7) 0.199(7) 0.070(3) 0.011(4) 0.032(4) 0.120(6) F5 0.093(4) 0.106(5) 0.180(6) -0.010(4) -0.008(4) 0.033(3) F6 0.157(5) 0.136(5) 0.046(3) 0.008(3) 0.021(3) 0.050(4) C100 0.209(16) 0.124(12) 0.254(19) 0.090(13) -0.077(15) -0.046(11) Cl1 0.223(5) 0.135(3) 0.351(7) 0.096(4) -0.055(5) -0.073(3) Cl2 0.153(3) 0.111(2) 0.113(2) 0.0126(18) 0.034(2) 0.012(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N3 1.994(5) . ? Ru1 C13 2.032(5) . ? Ru1 N2 2.084(4) . ? Ru1 N1 2.124(4) . ? Ru1 P1 2.3769(17) . ? Ru1 P2 2.4010(17) . ? N1 C1 1.349(6) . ? N1 C5 1.364(6) . ? C1 C2 1.371(7) . ? C2 C3 1.394(7) . ? C3 C4 1.409(7) . ? C3 C6 1.501(8) . ? C4 C5 1.368(7) . ? C5 C7 1.491(7) . ? C7 N2 1.355(6) . ? C7 C8 1.386(7) . ? C8 C9 1.394(8) . ? C9 C10 1.382(8) . ? C9 C12 1.510(7) . ? C10 C11 1.391(7) . ? C11 N2 1.345(6) . ? C13 C14 1.179(7) . ? C14 C15 1.483(9) . ? C15 C16 1.494(11) . ? C15 C17 1.506(12) . ? C15 C18 1.598(12) . ? N3 N4 1.011(6) . ? P1 C1G 1.817(6) . ? P1 C1M 1.838(5) . ? P1 C1A 1.839(6) . ? C1A C1F 1.357(9) . ? C1A C1B 1.384(9) . ? C1B C1C 1.416(13) . ? C1C C1D 1.397(14) . ? C1D C1E 1.313(12) . ? C1E C1F 1.421(10) . ? C1G C1L 1.371(8) . ? C1G C1H 1.417(7) . ? C1H C1I 1.383(9) . ? C1I C1J 1.395(10) . ? C1J C1K 1.381(10) . ? C1K C1L 1.373(8) . ? C1M C1R 1.390(7) . ? C1M C1N 1.397(8) . ? C1N C1O 1.381(8) . ? C1O C1P 1.394(8) . ? C1P C1Q 1.364(8) . ? C1Q C1R 1.390(7) . ? P2 C2M 1.830(5) . ? P2 C2A 1.835(6) . ? P2 C2G 1.841(5) . ? C2A C2B 1.377(8) . ? C2A C2F 1.393(7) . ? C2B C2C 1.400(8) . ? C2C C2D 1.368(9) . ? C2D C2E 1.356(9) . ? C2E C2F 1.393(8) . ? C2G C2H 1.384(8) . ? C2G C2L 1.394(7) . ? C2H C2I 1.387(8) . ? C2I C2J 1.376(9) . ? C2J C2K 1.372(9) . ? C2K C2L 1.397(8) . ? C2M C2N 1.388(8) . ? C2M C2R 1.395(8) . ? C2N C2O 1.396(8) . ? C2O C2P 1.372(10) . ? C2P C2Q 1.356(10) . ? C2Q C2R 1.381(8) . ? P3 F3 1.554(6) . ? P3 F5 1.557(6) . ? P3 F4 1.558(6) . ? P3 F1 1.565(5) . ? P3 F6 1.573(5) . ? P3 F2 1.573(5) . ? C100 Cl1 1.652(10) . ? C100 Cl2 1.705(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ru1 C13 94.79(19) . . ? N3 Ru1 N2 172.60(16) . . ? C13 Ru1 N2 92.61(18) . . ? N3 Ru1 N1 95.37(16) . . ? C13 Ru1 N1 169.59(17) . . ? N2 Ru1 N1 77.24(15) . . ? N3 Ru1 P1 88.31(13) . . ? C13 Ru1 P1 88.75(16) . . ? N2 Ru1 P1 91.95(13) . . ? N1 Ru1 P1 93.80(12) . . ? N3 Ru1 P2 89.38(13) . . ? C13 Ru1 P2 88.55(16) . . ? N2 Ru1 P2 90.71(13) . . ? N1 Ru1 P2 89.32(12) . . ? P1 Ru1 P2 176.29(5) . . ? C1 N1 C5 116.7(4) . . ? C1 N1 Ru1 126.8(3) . . ? C5 N1 Ru1 116.0(3) . . ? N1 C1 C2 123.5(5) . . ? C1 C2 C3 120.1(5) . . ? C2 C3 C4 116.4(5) . . ? C2 C3 C6 121.6(5) . . ? C4 C3 C6 121.9(5) . . ? C5 C4 C3 120.3(5) . . ? N1 C5 C4 122.7(5) . . ? N1 C5 C7 113.9(4) . . ? C4 C5 C7 123.3(4) . . ? N2 C7 C8 122.0(5) . . ? N2 C7 C5 115.3(4) . . ? C8 C7 C5 122.6(5) . . ? C7 C8 C9 120.3(5) . . ? C10 C9 C8 116.7(5) . . ? C10 C9 C12 122.2(5) . . ? C8 C9 C12 121.0(5) . . ? C9 C10 C11 121.1(5) . . ? N2 C11 C10 121.5(5) . . ? C11 N2 C7 118.4(4) . . ? C11 N2 Ru1 124.4(3) . . ? C7 N2 Ru1 117.1(3) . . ? C14 C13 Ru1 177.0(5) . . ? C13 C14 C15 176.9(8) . . ? C14 C15 C16 110.6(6) . . ? C14 C15 C17 110.4(7) . . ? C16 C15 C17 113.3(9) . . ? C14 C15 C18 109.6(6) . . ? C16 C15 C18 104.4(9) . . ? C17 C15 C18 108.4(7) . . ? N4 N3 Ru1 175.9(5) . . ? C1G P1 C1M 102.0(2) . . ? C1G P1 C1A 107.4(3) . . ? C1M P1 C1A 99.5(3) . . ? C1G P1 Ru1 110.3(2) . . ? C1M P1 Ru1 118.17(17) . . ? C1A P1 Ru1 117.7(2) . . ? C1F C1A C1B 119.1(7) . . ? C1F C1A P1 115.4(5) . . ? C1B C1A P1 125.3(6) . . ? C1A C1B C1C 119.1(9) . . ? C1D C1C C1B 120.7(9) . . ? C1E C1D C1C 118.3(8) . . ? C1D C1E C1F 122.0(9) . . ? C1A C1F C1E 120.3(8) . . ? C1L C1G C1H 117.2(6) . . ? C1L C1G P1 121.2(4) . . ? C1H C1G P1 120.8(5) . . ? C1I C1H C1G 120.8(6) . . ? C1H C1I C1J 120.1(6) . . ? C1K C1J C1I 118.9(6) . . ? C1L C1K C1J 120.5(7) . . ? C1G C1L C1K 122.4(6) . . ? C1R C1M C1N 119.1(5) . . ? C1R C1M P1 122.3(4) . . ? C1N C1M P1 118.6(4) . . ? C1O C1N C1M 120.9(5) . . ? C1N C1O C1P 119.2(6) . . ? C1Q C1P C1O 120.4(5) . . ? C1P C1Q C1R 120.9(5) . . ? C1M C1R C1Q 119.7(5) . . ? C2M P2 C2A 100.7(2) . . ? C2M P2 C2G 103.6(2) . . ? C2A P2 C2G 108.2(3) . . ? C2M P2 Ru1 117.38(19) . . ? C2A P2 Ru1 111.03(19) . . ? C2G P2 Ru1 114.70(18) . . ? C2B C2A C2F 118.2(5) . . ? C2B C2A P2 125.4(4) . . ? C2F C2A P2 116.0(4) . . ? C2A C2B C2C 119.6(6) . . ? C2D C2C C2B 121.6(6) . . ? C2E C2D C2C 119.2(6) . . ? C2D C2E C2F 120.3(6) . . ? C2A C2F C2E 121.1(6) . . ? C2H C2G C2L 118.7(5) . . ? C2H C2G P2 119.9(4) . . ? C2L C2G P2 121.2(4) . . ? C2G C2H C2I 120.5(6) . . ? C2J C2I C2H 120.3(6) . . ? C2K C2J C2I 120.2(6) . . ? C2J C2K C2L 119.8(6) . . ? C2G C2L C2K 120.4(5) . . ? C2N C2M C2R 118.4(5) . . ? C2N C2M P2 118.7(4) . . ? C2R C2M P2 122.8(4) . . ? C2M C2N C2O 120.5(6) . . ? C2P C2O C2N 119.2(6) . . ? C2Q C2P C2O 121.1(6) . . ? C2P C2Q C2R 120.3(7) . . ? C2Q C2R C2M 120.4(6) . . ? F3 P3 F5 89.9(4) . . ? F3 P3 F4 87.9(5) . . ? F5 P3 F4 176.4(4) . . ? F3 P3 F1 179.0(4) . . ? F5 P3 F1 91.1(4) . . ? F4 P3 F1 91.2(4) . . ? F3 P3 F6 89.9(4) . . ? F5 P3 F6 87.6(3) . . ? F4 P3 F6 89.7(3) . . ? F1 P3 F6 90.6(3) . . ? F3 P3 F2 89.4(3) . . ? F5 P3 F2 92.7(4) . . ? F4 P3 F2 90.0(3) . . ? F1 P3 F2 90.0(3) . . ? F6 P3 F2 179.3(4) . . ? Cl1 C100 Cl2 117.4(8) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.745 _refine_diff_density_min -0.977 _refine_diff_density_rms 0.145 ###END