# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Brueggeller, Peter' _publ_contact_author_email Peter.Brueggeller@uibk.ac.at _publ_section_title ; Surprising photochemical reactivity and visible light-driven energy transfer in heterodimetallic complexes containing bis(bidentate) phosphine-connected ruthenium(II) light absorbers and reactive metal sites ; _publ_author_name P.Brueggeller # Attachment 'Xray.cif' #============================================================================= data_2 _database_code_depnum_ccdc_archive 'CCDC 772256' #TrackingRef 'Xray.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic '[Ru(bpy)2(dppcb)PtCl2](PF6)2' _chemical_name_common (Ru(bpy)2(dppcb)PtCl2)(PF6)2 _chemical_melting_point ? _chemical_formula_moiety 'C75.5 H65 Cl9 F12 N4 O0.50 P6 Pt Ru' _chemical_formula_sum 'C75.5 H65 Cl9 F12 N4 O0.50 P6 Pt Ru' _chemical_formula_weight 2065.34 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_space_group_name_Hall '-P 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 25.4693(8) _cell_length_b 13.6167(5) _cell_length_c 25.9759(9) _cell_angle_alpha 90.00 _cell_angle_beta 117.403(2) _cell_angle_gamma 90.00 _cell_volume 7997.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 62207 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 25.028 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.715 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4092.0 _exptl_absorpt_coefficient_mu 2.432 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.750 _exptl_absorpt_correction_T_max 0.780 _exptl_absorpt_process_details 'Otwinowski et al, 1997' _diffrn_ambient_temperature 213(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 'Kappa CCD' _diffrn_measurement_method 'phi- and omega-scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _diffrn_reflns_number 24187 _diffrn_reflns_av_R_equivalents 0.0390 _diffrn_reflns_av_sigmaI/netI 0.1326 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 25.04 _reflns_number_total 14011 _reflns_number_gt 5401 _reflns_threshold_expression >3sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'Denzo and Scalepack' _computing_data_reduction 'Denzo and Scalepack' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V6.1' _computing_publication_material 'SHELXTL-NT V6.1' _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^)+(0.0740P)^2^+ 3.6953P] 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 13725 _refine_ls_number_parameters 1001 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0849 _refine_ls_R_factor_gt 0.0497 _refine_ls_wR_factor_ref 0.1797 _refine_ls_wR_factor_gt 0.1522 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _diffrn_measured_fraction_theta_full 1.00 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 Pt1 Pt 0.171609(18) 0.64291(3) 0.21503(2) 0.04753(16) Uani 1 1 d . . . Ru1 Ru 0.27685(3) 0.13698(6) 0.29483(4) 0.0430(2) Uani 1 1 d . . . P1 P 0.18223(15) 0.5152(2) 0.16841(14) 0.0602(9) Uani 1 1 d . . . P2 P 0.24108(12) 0.58022(18) 0.29685(13) 0.0424(7) Uani 1 1 d . . . P3 P 0.26324(12) 0.26434(19) 0.34663(13) 0.0468(7) Uani 1 1 d . . . P4 P 0.19677(12) 0.20767(19) 0.21756(13) 0.0477(7) Uani 1 1 d . . . Cl1 Cl 0.10101(15) 0.7126(2) 0.12756(15) 0.0856(11) Uani 1 1 d . . . Cl2 Cl 0.16469(14) 0.7814(2) 0.26401(15) 0.0696(9) Uani 1 1 d . . . C1 C 0.2238(5) 0.4176(7) 0.2209(5) 0.053(3) Uani 1 1 d . . . H1A H 0.2526 0.3864 0.2103 0.063 Uiso 1 1 calc R . . C2 C 0.2547(4) 0.4489(6) 0.2859(4) 0.040(2) Uani 1 1 d . . . H2A H 0.2975 0.4339 0.3044 0.048 Uiso 1 1 calc R . . C3 C 0.2191(4) 0.3665(7) 0.2991(5) 0.047(3) Uani 1 1 d . . . H3A H 0.1911 0.3944 0.3118 0.056 Uiso 1 1 calc R . . C4 C 0.1880(5) 0.3391(7) 0.2334(4) 0.047(3) Uani 1 1 d . . . H4A H 0.1456 0.3574 0.2154 0.056 Uiso 1 1 calc R . . N1 N 0.3349(3) 0.1999(6) 0.2691(4) 0.047(2) Uani 1 1 d . . . N2 N 0.2826(4) 0.0264(6) 0.2411(4) 0.052(2) Uani 1 1 d . . . N3 N 0.2376(4) 0.0406(6) 0.3317(4) 0.050(2) Uani 1 1 d . . . N4 N 0.3508(4) 0.0625(6) 0.3609(4) 0.050(2) Uani 1 1 d . . . C11 C 0.1145(8) 0.4572(11) 0.1152(7) 0.109(7) Uani 1 1 d . . . C12 C 0.1151(10) 0.4099(12) 0.0646(7) 0.167(11) Uani 1 1 d . . . H12A H 0.1495 0.4063 0.0599 0.200 Uiso 1 1 calc R . . C13 C 0.0642(14) 0.373(2) 0.0264(12) 0.187(2) Uani 1 1 d . . . H13A H 0.0632 0.3463 -0.0074 0.224 Uiso 1 1 calc R . . C14 C 0.0145(19) 0.370(2) 0.0304(17) 0.173(4) Uani 1 1 d . . . H14A H -0.0194 0.3389 0.0020 0.208 Uiso 1 1 calc R . . C15 C 0.0143(9) 0.4140(14) 0.0781(12) 0.173(12) Uani 1 1 d . . . H15A H -0.0201 0.4115 0.0829 0.207 Uiso 1 1 calc R . . C16 C 0.0649(8) 0.4628(12) 0.1199(7) 0.109(6) Uani 1 1 d . . . H16A H 0.0634 0.4984 0.1502 0.131 Uiso 1 1 calc R . . C21 C 0.2278(10) 0.5488(9) 0.1341(7) 0.100(6) Uani 1 1 d . . . C22 C 0.2869(9) 0.5346(18) 0.1607(10) 0.144(8) Uani 1 1 d . . . H22A H 0.3068 0.5054 0.1975 0.172 Uiso 1 1 calc R . . C23 C 0.3176(13) 0.567(2) 0.1288(13) 0.200(13) Uani 1 1 d . . . H23A H 0.3583 0.5550 0.1438 0.240 Uiso 1 1 calc R . . C24 C 0.289(2) 0.615(2) 0.079(2) 0.24(2) Uani 1 1 d . . . H24A H 0.3112 0.6340 0.0595 0.292 Uiso 1 1 calc R . . C25 C 0.233(2) 0.636(2) 0.0543(13) 0.218(18) Uani 1 1 d . . . H25A H 0.2160 0.6762 0.0211 0.262 Uiso 1 1 calc R . . C26 C 0.1979(12) 0.5974(15) 0.0787(10) 0.171(10) Uani 1 1 d . . . H26A H 0.1565 0.6032 0.0594 0.205 Uiso 1 1 calc R . . C31 C 0.3150(5) 0.6312(7) 0.3190(5) 0.051(3) Uani 1 1 d . . . C32 C 0.3630(5) 0.5908(9) 0.3619(5) 0.060(3) Uani 1 1 d . . . H32A H 0.3587 0.5358 0.3815 0.072 Uiso 1 1 calc R . . C33 C 0.4191(5) 0.6282(11) 0.3782(6) 0.081(4) Uani 1 1 d . . . H33A H 0.4529 0.5988 0.4079 0.097 Uiso 1 1 calc R . . C34 C 0.4235(6) 0.7081(13) 0.3499(7) 0.091(5) Uani 1 1 d . . . H34A H 0.4614 0.7342 0.3610 0.109 Uiso 1 1 calc R . . C35 C 0.3767(6) 0.7534(10) 0.3065(7) 0.086(5) Uani 1 1 d . . . H35A H 0.3816 0.8077 0.2868 0.103 Uiso 1 1 calc R . . C36 C 0.3208(5) 0.7154(8) 0.2925(6) 0.070(4) Uani 1 1 d . . . H36A H 0.2869 0.7475 0.2648 0.084 Uiso 1 1 calc R . . C41 C 0.2266(4) 0.5897(7) 0.3579(5) 0.051(3) Uani 1 1 d . . . C42 C 0.1711(5) 0.5556(8) 0.3501(6) 0.061(3) Uani 1 1 d . . . H42A H 0.1431 0.5311 0.3140 0.074 Uiso 1 1 calc R . . C43 C 0.1589(6) 0.5589(10) 0.3962(8) 0.087(5) Uani 1 1 d . . . H43A H 0.1221 0.5362 0.3916 0.104 Uiso 1 1 calc R . . C44 C 0.2004(6) 0.5958(11) 0.4502(7) 0.081(4) Uani 1 1 d . . . H44A H 0.1926 0.5937 0.4821 0.098 Uiso 1 1 calc R . . C45 C 0.2519(6) 0.6344(9) 0.4560(6) 0.069(3) Uani 1 1 d . . . H45A H 0.2784 0.6641 0.4911 0.083 Uiso 1 1 calc R . . C46 C 0.2656(5) 0.6301(7) 0.4094(5) 0.051(3) Uani 1 1 d . . . H46A H 0.3019 0.6552 0.4139 0.062 Uiso 1 1 calc R . . C51 C 0.3258(4) 0.3282(7) 0.4071(5) 0.043(3) Uani 1 1 d . . . C52 C 0.3833(5) 0.3095(8) 0.4214(5) 0.057(3) Uani 1 1 d . . . H52A H 0.3926 0.2617 0.4008 0.069 Uiso 1 1 calc R . . C53 C 0.4277(6) 0.3599(10) 0.4655(7) 0.084(4) Uani 1 1 d . . . H53A H 0.4672 0.3475 0.4740 0.100 Uiso 1 1 calc R . . C54 C 0.4165(6) 0.4257(9) 0.4966(6) 0.076(4) Uani 1 1 d . . . H54A H 0.4476 0.4596 0.5267 0.092 Uiso 1 1 calc R . . C55 C 0.3588(6) 0.4444(9) 0.4845(5) 0.067(3) Uani 1 1 d . . . H55A H 0.3509 0.4902 0.5072 0.080 Uiso 1 1 calc R . . C56 C 0.3130(5) 0.3977(8) 0.4405(5) 0.056(3) Uani 1 1 d . . . H56A H 0.2738 0.4111 0.4323 0.067 Uiso 1 1 calc R . . C61 C 0.2206(5) 0.2307(8) 0.3855(6) 0.059(3) Uani 1 1 d . . . C62 C 0.2476(6) 0.1753(9) 0.4341(6) 0.070(4) Uani 1 1 d . . . H62A H 0.2877 0.1583 0.4490 0.084 Uiso 1 1 calc R . . C63 C 0.2149(9) 0.1441(12) 0.4615(7) 0.101(5) Uani 1 1 d . . . H63A H 0.2329 0.1018 0.4935 0.121 Uiso 1 1 calc R . . C64 C 0.1578(11) 0.1723(17) 0.4439(10) 0.132(9) Uani 1 1 d . . . H64A H 0.1376 0.1559 0.4654 0.159 Uiso 1 1 calc R . . C65 C 0.1319(8) 0.2239(14) 0.3952(10) 0.113(6) Uani 1 1 d . . . H65A H 0.0915 0.2383 0.3807 0.135 Uiso 1 1 calc R . . C66 C 0.1603(6) 0.2580(8) 0.3642(6) 0.071(4) Uani 1 1 d . . . H66A H 0.1407 0.2971 0.3309 0.085 Uiso 1 1 calc R . . C71 C 0.1971(5) 0.2087(8) 0.1462(5) 0.065(4) Uani 1 1 d . . . C72 C 0.2448(5) 0.2473(8) 0.1409(5) 0.056(3) Uani 1 1 d . . . H72A H 0.2754 0.2768 0.1737 0.067 Uiso 1 1 calc R . . C73 C 0.2500(7) 0.2450(9) 0.0904(6) 0.078(4) Uani 1 1 d . . . H73A H 0.2828 0.2724 0.0882 0.094 Uiso 1 1 calc R . . C74 C 0.2042(10) 0.1999(14) 0.0430(8) 0.130(7) Uani 1 1 d . . . H74A H 0.2065 0.1950 0.0080 0.156 Uiso 1 1 calc R . . C75 C 0.1556(10) 0.1623(14) 0.0461(7) 0.138(8) Uani 1 1 d . . . H75A H 0.1251 0.1317 0.0138 0.166 Uiso 1 1 calc R . . C76 C 0.1527(7) 0.1704(10) 0.0973(6) 0.091(5) Uani 1 1 d . . . H76A H 0.1183 0.1483 0.0986 0.110 Uiso 1 1 calc R . . C81 C 0.1261(4) 0.1515(8) 0.2007(5) 0.056(3) Uani 1 1 d . . . C82 C 0.1193(5) 0.0504(8) 0.1834(5) 0.063(3) Uani 1 1 d . . . H82A H 0.1486 0.0199 0.1765 0.076 Uiso 1 1 calc R . . C83 C 0.0710(5) -0.0022(9) 0.1767(6) 0.071(4) Uani 1 1 d . . . H83A H 0.0695 -0.0702 0.1701 0.085 Uiso 1 1 calc R . . C84 C 0.0250(7) 0.0430(12) 0.1796(9) 0.131(8) Uani 1 1 d . . . H84A H -0.0103 0.0084 0.1696 0.158 Uiso 1 1 calc R . . C85 C 0.0299(6) 0.1393(11) 0.1973(8) 0.105(6) Uani 1 1 d . . . H85A H -0.0003 0.1677 0.2036 0.126 Uiso 1 1 calc R . . C86 C 0.0789(6) 0.1951(10) 0.2060(7) 0.088(5) Uani 1 1 d . . . H86A H 0.0805 0.2620 0.2155 0.105 Uiso 1 1 calc R . . C1A C 0.3638(5) 0.2886(8) 0.2849(5) 0.054(3) Uani 1 1 d . . . H1AA H 0.3555 0.3293 0.3094 0.065 Uiso 1 1 calc R . . C1B C 0.4036(6) 0.3217(10) 0.2677(6) 0.071(4) Uani 1 1 d . . . H1BA H 0.4222 0.3828 0.2808 0.086 Uiso 1 1 calc R . . C1C C 0.4166(5) 0.2647(10) 0.2306(7) 0.079(4) Uani 1 1 d . . . H1CA H 0.4423 0.2882 0.2166 0.095 Uiso 1 1 calc R . . C1D C 0.3908(5) 0.1723(10) 0.2146(6) 0.068(3) Uani 1 1 d . . . H1DA H 0.4008 0.1304 0.1918 0.081 Uiso 1 1 calc R . . C1E C 0.3496(5) 0.1431(8) 0.2331(5) 0.055(3) Uani 1 1 d . . . C2A C 0.2510(5) -0.0564(8) 0.2242(6) 0.061(3) Uani 1 1 d . . . H2AA H 0.2282 -0.0743 0.2427 0.074 Uiso 1 1 calc R . . C2B C 0.2500(6) -0.1176(8) 0.1808(6) 0.068(4) Uani 1 1 d . . . H2BA H 0.2249 -0.1727 0.1686 0.082 Uiso 1 1 calc R . . C2C C 0.2847(6) -0.0974(9) 0.1570(6) 0.076(4) Uani 1 1 d . . . H2CA H 0.2864 -0.1409 0.1298 0.092 Uiso 1 1 calc R . . C2D C 0.3193(6) -0.0108(9) 0.1721(6) 0.079(4) Uani 1 1 d . . . H2DA H 0.3426 0.0063 0.1540 0.095 Uiso 1 1 calc R . . C2E C 0.3172(5) 0.0484(8) 0.2154(5) 0.060(3) Uani 1 1 d . . . C3A C 0.1799(5) 0.0392(8) 0.3207(5) 0.058(3) Uani 1 1 d . . . H3AA H 0.1537 0.0853 0.2945 0.070 Uiso 1 1 calc R . . C3B C 0.1581(6) -0.0287(10) 0.3471(5) 0.068(3) Uani 1 1 d . . . H3BA H 0.1181 -0.0287 0.3387 0.082 Uiso 1 1 calc R . . C3C C 0.1960(7) -0.0929(10) 0.3843(6) 0.082(4) Uani 1 1 d . . . H3CA H 0.1819 -0.1411 0.4007 0.098 Uiso 1 1 calc R . . C3D C 0.2557(7) -0.0906(8) 0.3995(6) 0.075(4) Uani 1 1 d . . . H3DA H 0.2823 -0.1343 0.4273 0.090 Uiso 1 1 calc R . . C3E C 0.2755(6) -0.0220(8) 0.3725(5) 0.059(3) Uani 1 1 d . . . C4A C 0.4072(6) 0.0740(9) 0.3738(5) 0.068(4) Uani 1 1 d . . . H4AA H 0.4174 0.1280 0.3577 0.081 Uiso 1 1 calc R . . C4B C 0.4513(5) 0.0122(9) 0.4092(5) 0.069(4) Uani 1 1 d . . . H4BA H 0.4905 0.0225 0.4159 0.083 Uiso 1 1 calc R . . C4C C 0.4379(6) -0.0642(10) 0.4344(6) 0.082(4) Uani 1 1 d . . . H4CA H 0.4677 -0.1067 0.4596 0.099 Uiso 1 1 calc R . . C4D C 0.3798(7) -0.0787(9) 0.4226(6) 0.075(4) Uani 1 1 d . . . H4DA H 0.3695 -0.1312 0.4396 0.090 Uiso 1 1 calc R . . C4E C 0.3364(6) -0.0137(8) 0.3848(4) 0.056(3) Uani 1 1 d . . . P5 P 0.57027(17) 0.2697(3) 0.42939(18) 0.0766(11) Uani 1 1 d . . . F1 F 0.5535(7) 0.2130(12) 0.3760(5) 0.201(7) Uani 1 1 d . . . F2 F 0.6271(5) 0.2118(10) 0.4674(6) 0.189(6) Uani 1 1 d . . . F3 F 0.5853(6) 0.3355(8) 0.4838(6) 0.172(5) Uani 1 1 d . . . F4 F 0.6082(5) 0.3397(8) 0.4119(5) 0.155(4) Uani 1 1 d . . . F5 F 0.5183(5) 0.3380(11) 0.3987(6) 0.193(6) Uani 1 1 d . . . F6 F 0.5335(5) 0.2042(7) 0.4484(5) 0.139(4) Uani 1 1 d . . . P6 P 0.5000 -0.0942(5) 0.2500 0.109(2) Uani 1 2 d S . . F7 F 0.4691(11) -0.098(2) 0.2817(11) 0.357(17) Uani 1 1 d . . . F8 F 0.4609(13) -0.1722(10) 0.2119(10) 0.350(17) Uani 1 1 d . . . F9 F 0.4618(5) -0.0192(9) 0.2076(5) 0.173(5) Uani 1 1 d . . . P7 P 0.0000 0.4338(4) 0.2500 0.120(3) Uani 1 2 d S . . F10 F -0.0201(6) 0.3506(12) 0.2093(11) 0.36(2) Uani 1 1 d . . . F11 F 0.0224(5) 0.5104(13) 0.2949(7) 0.252(9) Uani 1 1 d . . . F12 F 0.0629(4) 0.4305(6) 0.2493(5) 0.131(4) Uani 1 1 d . . . C5 C 0.5000 0.5982(17) 0.2500 0.30(3) Uani 1 2 d S . . H5A H 0.4668 0.6406 0.2447 0.359 Uiso 0.50 1 calc PR . . H5B H 0.5332 0.6406 0.2553 0.359 Uiso 0.50 1 calc PR . . Cl3 Cl 0.5203(3) 0.5264(5) 0.3120(4) 0.200(3) Uani 1 1 d . . . C6 C 0.4088(14) -0.116(3) 0.0928(14) 0.228(13) Uani 1 1 d . . . Cl4 Cl 0.3573(7) -0.0164(6) 0.0522(3) 0.335(8) Uani 1 1 d . . . Cl5 Cl 0.4098(4) -0.1380(10) 0.0273(5) 0.121(3) Uani 0.52 1 d P . . Cl5A Cl 0.3692(12) -0.227(2) 0.0851(10) 0.145(10) Uani 0.21 1 d P . . Cl5B Cl 0.4160(8) -0.2078(15) 0.0531(9) 0.105(6) Uani 0.27 1 d P . . C7 C -0.0196(10) -0.2624(15) 0.1574(13) 0.196(13) Uani 1 1 d . . . H7A H 0.0232 -0.2618 0.1709 0.235 Uiso 1 1 calc R . . H7B H -0.0345 -0.3294 0.1463 0.235 Uiso 1 1 calc R . . Cl6 Cl -0.0397(12) -0.2098(15) 0.2164(14) 0.90(4) Uani 1 1 d . . . Cl7 Cl -0.0526(3) -0.1874(6) 0.1053(3) 0.178(3) Uani 1 1 d . . . C8 C 0.0487(16) 0.877(3) 0.0194(17) 0.326(16) Uiso 1 1 d . . . H8A H 0.0511 0.8050 0.0218 0.391 Uiso 1 1 calc R . . H8B H 0.0272 0.8989 0.0404 0.391 Uiso 1 1 calc R . . Cl8 Cl 0.1202(8) 0.9257(9) 0.0529(5) 0.337(7) Uani 1 1 d . . . Cl9 Cl 0.0170(4) 0.9047(11) -0.0389(5) 0.349(8) Uani 1 1 d . . . O1 O -0.0495(8) -0.3632(12) 0.0765(10) 0.092(6) Uani 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 Pt1 0.0464(2) 0.0338(2) 0.0602(3) 0.0037(2) 0.0225(2) 0.0052(2) Ru1 0.0442(5) 0.0340(4) 0.0569(6) 0.0127(4) 0.0285(4) 0.0065(4) P1 0.079(2) 0.0417(16) 0.050(2) 0.0043(15) 0.0219(17) 0.0128(16) P2 0.0444(15) 0.0323(13) 0.0532(18) 0.0002(13) 0.0247(14) -0.0007(12) P3 0.0489(16) 0.0374(14) 0.0584(19) 0.0081(14) 0.0284(15) 0.0041(13) P4 0.0476(16) 0.0366(14) 0.0568(19) 0.0027(14) 0.0222(15) 0.0020(13) Cl1 0.081(2) 0.0596(18) 0.079(2) 0.0089(18) 0.0051(19) 0.0188(17) Cl2 0.080(2) 0.0413(15) 0.091(2) -0.0044(16) 0.0426(19) 0.0105(14) C1 0.057(7) 0.040(6) 0.062(8) 0.011(6) 0.029(6) 0.006(5) C2 0.044(6) 0.028(5) 0.048(7) -0.004(5) 0.020(5) 0.001(4) C3 0.056(6) 0.028(5) 0.062(7) 0.004(5) 0.032(6) 0.005(5) C4 0.049(6) 0.035(5) 0.049(7) 0.008(5) 0.017(5) 0.004(5) N1 0.043(5) 0.044(5) 0.061(6) 0.007(5) 0.030(5) 0.010(4) N2 0.054(6) 0.051(5) 0.069(7) 0.019(5) 0.043(5) 0.020(5) N3 0.068(6) 0.046(5) 0.051(6) 0.000(5) 0.040(5) -0.005(5) N4 0.050(6) 0.040(5) 0.061(6) 0.009(5) 0.027(5) 0.009(4) C11 0.096(12) 0.063(9) 0.090(13) 0.017(8) -0.023(10) 0.032(9) C12 0.23(2) 0.098(12) 0.050(10) -0.032(9) -0.045(12) 0.081(14) C13 0.107(15) 0.097(14) 0.23(2) 0.033(16) -0.030(18) -0.021(13) C14 0.103(15) 0.098(14) 0.20(2) 0.032(16) -0.031(18) -0.022(13) C15 0.102(15) 0.096(14) 0.21(2) 0.037(16) -0.031(18) -0.021(13) C16 0.095(12) 0.079(10) 0.088(12) 0.011(9) -0.012(11) 0.016(11) C21 0.190(19) 0.035(7) 0.108(13) 0.010(7) 0.098(14) 0.014(9) C22 0.114(15) 0.22(2) 0.146(19) 0.015(17) 0.099(15) -0.001(16) C23 0.19(2) 0.27(4) 0.18(3) 0.07(3) 0.12(2) 0.00(2) C24 0.45(7) 0.16(2) 0.32(5) 0.10(3) 0.35(6) 0.13(3) C25 0.43(6) 0.15(2) 0.18(3) 0.095(19) 0.22(4) 0.12(3) C26 0.24(3) 0.143(18) 0.17(2) 0.109(17) 0.13(2) 0.124(18) C31 0.065(7) 0.038(6) 0.060(7) -0.003(6) 0.038(6) -0.012(6) C32 0.052(7) 0.062(7) 0.066(8) 0.017(7) 0.027(7) 0.011(6) C33 0.048(8) 0.092(10) 0.089(11) -0.001(9) 0.018(7) -0.019(8) C34 0.051(8) 0.112(12) 0.104(13) -0.030(11) 0.031(9) -0.028(9) C35 0.072(9) 0.079(9) 0.115(12) 0.032(9) 0.049(9) -0.013(8) C36 0.058(8) 0.057(7) 0.083(9) 0.010(7) 0.021(7) -0.019(6) C41 0.040(6) 0.038(6) 0.078(9) 0.016(6) 0.028(6) 0.011(5) C42 0.068(8) 0.061(7) 0.072(9) -0.004(7) 0.046(7) -0.004(6) C43 0.072(10) 0.072(9) 0.133(15) 0.000(9) 0.062(11) -0.011(7) C44 0.079(10) 0.102(11) 0.078(11) -0.001(9) 0.049(9) 0.005(9) C45 0.078(9) 0.071(8) 0.062(8) -0.015(7) 0.036(7) -0.013(7) C46 0.048(6) 0.047(6) 0.061(8) -0.010(6) 0.026(6) -0.009(5) C51 0.045(6) 0.042(6) 0.050(7) 0.012(5) 0.029(5) 0.002(5) C52 0.055(7) 0.059(7) 0.054(8) -0.012(6) 0.022(6) -0.007(6) C53 0.053(7) 0.081(9) 0.109(12) -0.018(9) 0.030(8) 0.006(8) C54 0.073(10) 0.062(8) 0.066(9) 0.001(7) 0.007(7) 0.003(7) C55 0.076(9) 0.061(7) 0.055(8) -0.002(7) 0.023(7) 0.013(7) C56 0.060(7) 0.054(6) 0.059(8) 0.020(6) 0.032(7) 0.013(6) C61 0.067(8) 0.046(6) 0.078(9) -0.007(7) 0.045(7) -0.010(6) C62 0.100(10) 0.053(7) 0.079(10) -0.007(7) 0.060(9) -0.024(7) C63 0.147(16) 0.106(12) 0.069(10) -0.008(9) 0.067(11) -0.045(12) C64 0.16(2) 0.16(2) 0.140(19) -0.040(16) 0.127(18) -0.089(18) C65 0.113(14) 0.117(14) 0.160(19) -0.044(14) 0.108(16) -0.045(12) C66 0.090(10) 0.048(7) 0.090(10) -0.025(7) 0.054(9) -0.014(7) C71 0.053(7) 0.043(6) 0.072(9) 0.003(6) 0.007(7) -0.001(6) C72 0.075(8) 0.046(6) 0.045(8) 0.002(5) 0.027(7) 0.011(6) C73 0.119(12) 0.054(7) 0.074(10) -0.006(7) 0.055(10) -0.014(8) C74 0.20(2) 0.125(15) 0.084(14) 0.015(12) 0.085(15) -0.054(15) C75 0.20(2) 0.135(16) 0.038(10) 0.008(10) 0.014(11) -0.065(15) C76 0.103(11) 0.084(10) 0.058(10) 0.028(8) 0.013(8) -0.013(9) C81 0.047(6) 0.048(6) 0.070(8) 0.003(6) 0.026(6) -0.015(6) C82 0.065(8) 0.053(7) 0.072(9) 0.017(6) 0.032(7) 0.006(6) C83 0.049(7) 0.059(7) 0.105(11) 0.004(7) 0.036(7) -0.009(6) C84 0.073(11) 0.083(11) 0.24(2) 0.009(13) 0.075(13) -0.030(9) C85 0.070(9) 0.076(10) 0.197(19) -0.010(11) 0.084(11) -0.003(8) C86 0.065(9) 0.073(9) 0.133(14) -0.003(9) 0.053(9) 0.007(7) C1A 0.056(7) 0.051(7) 0.060(8) 0.008(6) 0.030(6) -0.005(6) C1B 0.076(9) 0.074(8) 0.080(10) -0.003(8) 0.050(8) -0.009(7) C1C 0.051(7) 0.084(10) 0.108(12) 0.007(9) 0.042(8) -0.007(7) C1D 0.054(7) 0.080(9) 0.081(9) 0.003(7) 0.041(7) 0.006(7) C1E 0.055(6) 0.059(7) 0.073(8) 0.005(7) 0.048(6) 0.008(6) C2A 0.061(8) 0.042(6) 0.095(10) -0.005(7) 0.048(7) 0.002(6) C2B 0.085(9) 0.041(7) 0.087(10) 0.002(7) 0.046(8) 0.006(6) C2C 0.092(10) 0.067(8) 0.096(11) -0.037(8) 0.065(9) -0.011(7) C2D 0.095(10) 0.058(8) 0.107(12) -0.011(8) 0.065(9) -0.008(7) C2E 0.061(8) 0.053(7) 0.064(8) -0.001(6) 0.028(7) 0.016(6) C3A 0.077(9) 0.052(7) 0.065(8) -0.008(6) 0.049(7) -0.013(6) C3B 0.073(8) 0.078(8) 0.058(8) 0.005(7) 0.035(7) -0.019(7) C3C 0.093(11) 0.079(10) 0.069(10) 0.004(8) 0.034(9) -0.039(9) C3D 0.129(13) 0.039(7) 0.061(9) 0.004(6) 0.045(9) -0.012(7) C3E 0.075(9) 0.047(7) 0.064(8) -0.005(6) 0.039(7) -0.010(7) C4A 0.069(9) 0.057(7) 0.066(8) 0.013(7) 0.021(7) 0.026(7) C4B 0.061(8) 0.065(8) 0.072(9) 0.016(7) 0.023(7) 0.015(7) C4C 0.078(10) 0.063(8) 0.065(9) 0.027(7) -0.002(8) 0.029(8) C4D 0.097(11) 0.060(8) 0.075(9) -0.004(7) 0.044(9) -0.019(8) C4E 0.094(10) 0.048(7) 0.021(6) 0.013(5) 0.023(6) 0.033(7) P5 0.078(3) 0.073(2) 0.081(3) 0.002(2) 0.039(2) -0.012(2) F1 0.267(16) 0.257(16) 0.137(10) -0.087(11) 0.144(11) -0.106(13) F2 0.128(9) 0.176(11) 0.261(16) 0.096(11) 0.087(10) 0.056(8) F3 0.211(13) 0.140(9) 0.200(13) -0.082(9) 0.123(11) -0.063(9) F4 0.136(8) 0.171(10) 0.170(10) 0.067(8) 0.082(8) -0.028(7) F5 0.145(10) 0.214(13) 0.191(13) 0.088(11) 0.052(9) 0.054(10) F6 0.155(9) 0.132(8) 0.143(9) -0.025(7) 0.079(7) -0.078(7) P6 0.089(4) 0.075(4) 0.143(6) 0.000 0.037(5) 0.000 F7 0.31(3) 0.55(4) 0.35(3) -0.05(3) 0.27(2) -0.20(3) F8 0.47(4) 0.103(10) 0.25(2) -0.039(11) -0.02(2) -0.073(15) F9 0.165(10) 0.155(10) 0.155(10) 0.005(8) 0.036(8) 0.076(9) P7 0.068(4) 0.048(3) 0.235(9) 0.000 0.061(5) 0.000 F10 0.127(14) 0.256(16) 0.70(5) -0.32(3) 0.18(2) -0.088(11) F11 0.100(9) 0.278(17) 0.35(2) -0.201(16) 0.082(10) -0.068(10) F12 0.072(5) 0.097(6) 0.206(11) -0.025(7) 0.049(6) -0.007(5) C5 0.39(7) 0.019(12) 0.39(7) 0.000 0.09(5) 0.000 Cl3 0.176(6) 0.146(5) 0.281(9) 0.016(6) 0.108(6) -0.031(5) C6 0.22(3) 0.26(4) 0.19(3) 0.05(3) 0.08(2) 0.04(3) Cl4 0.72(2) 0.141(6) 0.130(6) -0.034(5) 0.180(10) -0.094(10) Cl5 0.090(6) 0.163(10) 0.101(8) -0.045(7) 0.034(6) -0.031(7) Cl5A 0.15(2) 0.16(2) 0.094(16) 0.010(16) 0.031(15) -0.048(18) Cl5B 0.078(10) 0.110(13) 0.092(13) -0.026(11) 0.011(9) 0.011(10) C7 0.154(19) 0.116(15) 0.38(4) 0.12(2) 0.18(2) 0.050(14) Cl6 1.22(6) 0.70(3) 1.52(7) 0.90(4) 1.28(7) 0.79(4) Cl7 0.121(4) 0.237(7) 0.122(4) -0.026(5) 0.009(3) 0.018(5) C8 0.296(3) 0.504(4) 0.095(2) -0.065(6) 0.018(9) -0.22(2) Cl8 0.54(2) 0.239(11) 0.264(12) -0.050(9) 0.215(14) -0.061(13) Cl9 0.166(7) 0.55(2) 0.273(12) 0.203(13) 0.052(7) 0.018(10) O1 0.101(13) 0.058(10) 0.157(19) -0.034(11) 0.094(14) -0.003(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P1 2.206(3) . ? Pt1 P2 2.217(3) . ? Pt1 Cl2 2.326(3) . ? Pt1 Cl1 2.353(3) . ? Ru1 N1 2.068(8) . ? Ru1 N2 2.104(9) . ? Ru1 N3 2.127(8) . ? Ru1 N4 2.132(9) . ? Ru1 P4 2.312(3) . ? Ru1 P3 2.317(3) . ? P1 C21 1.816(18) . ? P1 C11 1.821(16) . ? P1 C1 1.849(10) . ? P2 C41 1.790(12) . ? P2 C31 1.833(11) . ? P2 C2 1.868(9) . ? P3 C61 1.848(12) . ? P3 C3 1.856(10) . ? P3 C51 1.859(11) . ? P4 C81 1.815(10) . ? P4 C71 1.857(14) . ? P4 C4 1.873(10) . ? C1 C4 1.533(14) . ? C1 C2 1.558(14) . ? C1 H1A 0.9900 . ? C2 C3 1.576(13) . ? C2 H2A 0.9900 . ? C3 C4 1.560(14) . ? C3 H3A 0.9900 . ? C4 H4A 0.9900 . ? N1 C1A 1.374(13) . ? N1 C1E 1.392(13) . ? N2 C2A 1.337(13) . ? N2 C2E 1.362(14) . ? N3 C3E 1.356(14) . ? N3 C3A 1.362(13) . ? N4 C4A 1.324(14) . ? N4 C4E 1.343(14) . ? C11 C16 1.33(2) . ? C11 C12 1.47(2) . ? C12 C13 1.32(3) . ? C12 H12A 0.9400 . ? C13 C14 1.32(8) . ? C13 H13A 0.9400 . ? C14 C15 1.38(6) . ? C14 H14A 0.9400 . ? C15 C16 1.41(2) . ? C15 H15A 0.9400 . ? C16 H16A 0.9400 . ? C21 C22 1.35(2) . ? C21 C26 1.44(2) . ? C22 C23 1.45(3) . ? C22 H22A 0.9400 . ? C23 C24 1.33(4) . ? C23 H23A 0.9400 . ? C24 C25 1.31(5) . ? C24 H24A 0.9400 . ? C25 C26 1.41(4) . ? C25 H25A 0.9400 . ? C26 H26A 0.9400 . ? C31 C32 1.337(15) . ? C31 C36 1.379(15) . ? C32 C33 1.387(16) . ? C32 H32A 0.9400 . ? C33 C34 1.346(19) . ? C33 H33A 0.9400 . ? C34 C35 1.355(19) . ? C34 H34A 0.9400 . ? C35 C36 1.395(16) . ? C35 H35A 0.9400 . ? C36 H36A 0.9400 . ? C41 C46 1.364(14) . ? C41 C42 1.411(15) . ? C42 C43 1.370(18) . ? C42 H42A 0.9400 . ? C43 C44 1.405(19) . ? C43 H43A 0.9400 . ? C44 C45 1.354(17) . ? C44 H44A 0.9400 . ? C45 C46 1.406(16) . ? C45 H45A 0.9400 . ? C46 H46A 0.9400 . ? C51 C52 1.359(14) . ? C51 C56 1.419(15) . ? C52 C53 1.369(16) . ? C52 H52A 0.9400 . ? C53 C54 1.322(17) . ? C53 H53A 0.9400 . ? C54 C55 1.378(17) . ? C54 H54A 0.9400 . ? C55 C56 1.358(16) . ? C55 H55A 0.9400 . ? C56 H56A 0.9400 . ? C61 C62 1.355(17) . ? C61 C66 1.423(16) . ? C62 C63 1.39(2) . ? C62 H62A 0.9400 . ? C63 C64 1.36(3) . ? C63 H63A 0.9400 . ? C64 C65 1.33(3) . ? C64 H64A 0.9400 . ? C65 C66 1.39(2) . ? C65 H65A 0.9400 . ? C66 H66A 0.9400 . ? C71 C76 1.359(17) . ? C71 C72 1.388(16) . ? C72 C73 1.377(16) . ? C72 H72A 0.9400 . ? C73 C74 1.39(2) . ? C73 H73A 0.9400 . ? C74 C75 1.38(2) . ? C74 H74A 0.9400 . ? C75 C76 1.37(2) . ? C75 H75A 0.9400 . ? C76 H76A 0.9400 . ? C81 C86 1.403(16) . ? C81 C82 1.434(15) . ? C82 C83 1.364(15) . ? C82 H82A 0.9400 . ? C83 C84 1.355(19) . ? C83 H83A 0.9400 . ? C84 C85 1.38(2) . ? C84 H84A 0.9400 . ? C85 C86 1.387(18) . ? C85 H85A 0.9400 . ? C86 H86A 0.9400 . ? C1A C1B 1.359(15) . ? C1A H1AA 0.9400 . ? C1B C1C 1.390(18) . ? C1B H1BA 0.9400 . ? C1C C1D 1.391(17) . ? C1C H1CA 0.9400 . ? C1D C1E 1.397(15) . ? C1D H1DA 0.9400 . ? C1E C2E 1.485(15) . ? C2A C2B 1.393(16) . ? C2A H2AA 0.9400 . ? C2B C2C 1.320(17) . ? C2B H2BA 0.9400 . ? C2C C2D 1.415(17) . ? C2C H2CA 0.9400 . ? C2D C2E 1.405(16) . ? C2D H2DA 0.9400 . ? C3A C3B 1.409(15) . ? C3A H3AA 0.9400 . ? C3B C3C 1.331(18) . ? C3B H3BA 0.9400 . ? C3C C3D 1.384(18) . ? C3C H3CA 0.9400 . ? C3D C3E 1.393(16) . ? C3D H3DA 0.9400 . ? C3E C4E 1.438(16) . ? C4A C4B 1.367(15) . ? C4A H4AA 0.9400 . ? C4B C4C 1.354(17) . ? C4B H4BA 0.9400 . ? C4C C4D 1.378(18) . ? C4C H4CA 0.9400 . ? C4D C4E 1.403(17) . ? C4D H4DA 0.9400 . ? P5 F1 1.469(11) . ? P5 F5 1.510(12) . ? P5 F6 1.530(9) . ? P5 F2 1.542(11) . ? P5 F3 1.564(11) . ? P5 F4 1.567(9) . ? P6 F7 1.377(17) 2_655 ? P6 F7 1.377(17) . ? P6 F8 1.480(14) . ? P6 F8 1.481(14) 2_655 ? P6 F9 1.488(11) 2_655 ? P6 F9 1.488(11) . ? P7 F11 1.470(12) 2 ? P7 F11 1.470(12) . ? P7 F10 1.471(14) . ? P7 F10 1.471(14) 2 ? P7 F12 1.611(9) . ? P7 F12 1.611(9) 2 ? C5 Cl3 1.746(14) 2_655 ? C5 Cl3 1.746(14) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C6 Cl5B 1.68(4) . ? C6 Cl5 1.74(3) . ? C6 Cl5A 1.77(4) . ? C6 Cl4 1.84(3) . ? Cl4 Cl5 2.397(18) . ? Cl5 Cl5B 1.131(19) . ? Cl5A Cl5B 1.76(4) . ? C7 Cl7 1.59(2) . ? C7 Cl6 1.96(3) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? Cl6 Cl6 1.97(6) 2 ? C8 Cl9 1.40(3) . ? C8 Cl8 1.75(3) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? 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 P1 Pt1 P2 88.70(11) . . ? P1 Pt1 Cl2 176.98(13) . . ? P2 Pt1 Cl2 90.90(11) . . ? P1 Pt1 Cl1 91.14(12) . . ? P2 Pt1 Cl1 177.60(12) . . ? Cl2 Pt1 Cl1 89.13(12) . . ? N1 Ru1 N2 78.7(3) . . ? N1 Ru1 N3 162.9(3) . . ? N2 Ru1 N3 92.7(3) . . ? N1 Ru1 N4 87.6(3) . . ? N2 Ru1 N4 83.6(3) . . ? N3 Ru1 N4 76.6(4) . . ? N1 Ru1 P4 91.3(2) . . ? N2 Ru1 P4 91.5(2) . . ? N3 Ru1 P4 103.8(3) . . ? N4 Ru1 P4 175.0(2) . . ? N1 Ru1 P3 101.4(2) . . ? N2 Ru1 P3 174.8(2) . . ? N3 Ru1 P3 88.5(2) . . ? N4 Ru1 P3 101.6(2) . . ? P4 Ru1 P3 83.37(10) . . ? C21 P1 C11 109.5(10) . . ? C21 P1 C1 105.4(7) . . ? C11 P1 C1 105.6(6) . . ? C21 P1 Pt1 109.7(4) . . ? C11 P1 Pt1 116.5(6) . . ? C1 P1 Pt1 109.5(4) . . ? C41 P2 C31 107.2(5) . . ? C41 P2 C2 109.4(5) . . ? C31 P2 C2 100.0(5) . . ? C41 P2 Pt1 115.0(3) . . ? C31 P2 Pt1 114.0(4) . . ? C2 P2 Pt1 110.2(3) . . ? C61 P3 C3 102.8(5) . . ? C61 P3 C51 98.3(5) . . ? C3 P3 C51 103.5(4) . . ? C61 P3 Ru1 114.5(4) . . ? C3 P3 Ru1 112.4(4) . . ? C51 P3 Ru1 122.8(3) . . ? C81 P4 C71 102.8(6) . . ? C81 P4 C4 104.5(5) . . ? C71 P4 C4 105.5(5) . . ? C81 P4 Ru1 114.5(4) . . ? C71 P4 Ru1 117.5(4) . . ? C4 P4 Ru1 110.7(3) . . ? C4 C1 C2 90.9(8) . . ? C4 C1 P1 117.6(7) . . ? C2 C1 P1 115.8(7) . . ? C4 C1 H1A 110.4 . . ? C2 C1 H1A 110.4 . . ? P1 C1 H1A 110.4 . . ? C1 C2 C3 89.2(7) . . ? C1 C2 P2 112.9(7) . . ? C3 C2 P2 118.9(7) . . ? C1 C2 H2A 111.3 . . ? C3 C2 H2A 111.3 . . ? P2 C2 H2A 111.3 . . ? C4 C3 C2 89.2(7) . . ? C4 C3 P3 113.4(6) . . ? C2 C3 P3 116.5(7) . . ? C4 C3 H3A 112.0 . . ? C2 C3 H3A 112.0 . . ? P3 C3 H3A 112.0 . . ? C1 C4 C3 90.7(7) . . ? C1 C4 P4 118.5(8) . . ? C3 C4 P4 114.6(6) . . ? C1 C4 H4A 110.5 . . ? C3 C4 H4A 110.5 . . ? P4 C4 H4A 110.5 . . ? C1A N1 C1E 114.5(9) . . ? C1A N1 Ru1 129.3(8) . . ? C1E N1 Ru1 116.1(7) . . ? C2A N2 C2E 116.9(10) . . ? C2A N2 Ru1 127.3(8) . . ? C2E N2 Ru1 115.2(7) . . ? C3E N3 C3A 117.9(10) . . ? C3E N3 Ru1 115.3(7) . . ? C3A N3 Ru1 126.7(8) . . ? C4A N4 C4E 117.9(10) . . ? C4A N4 Ru1 127.0(8) . . ? C4E N4 Ru1 114.3(7) . . ? C16 C11 C12 120.7(17) . . ? C16 C11 P1 121.1(15) . . ? C12 C11 P1 118.1(17) . . ? C13 C12 C11 115(3) . . ? C13 C12 H12A 122.3 . . ? C11 C12 H12A 122.3 . . ? C12 C13 C14 127(4) . . ? C12 C13 H13A 116.6 . . ? C14 C13 H13A 116.6 . . ? C13 C14 C15 117(2) . . ? C13 C14 H14A 121.3 . . ? C15 C14 H14A 121.3 . . ? C14 C15 C16 121(3) . . ? C14 C15 H15A 119.5 . . ? C16 C15 H15A 119.5 . . ? C11 C16 C15 118(2) . . ? C11 C16 H16A 120.8 . . ? C15 C16 H16A 120.8 . . ? C22 C21 C26 122(2) . . ? C22 C21 P1 121.8(14) . . ? C26 C21 P1 116.3(17) . . ? C21 C22 C23 116(2) . . ? C21 C22 H22A 122.2 . . ? C23 C22 H22A 122.2 . . ? C24 C23 C22 121(3) . . ? C24 C23 H23A 119.4 . . ? C22 C23 H23A 119.4 . . ? C25 C24 C23 124(3) . . ? C25 C24 H24A 117.9 . . ? C23 C24 H24A 117.9 . . ? C24 C25 C26 119(3) . . ? C24 C25 H25A 120.7 . . ? C26 C25 H25A 120.7 . . ? C25 C26 C21 118(2) . . ? C25 C26 H26A 121.1 . . ? C21 C26 H26A 121.1 . . ? C32 C31 C36 119.4(11) . . ? C32 C31 P2 121.3(8) . . ? C36 C31 P2 119.3(9) . . ? C31 C32 C33 121.5(12) . . ? C31 C32 H32A 119.3 . . ? C33 C32 H32A 119.3 . . ? C34 C33 C32 117.6(13) . . ? C34 C33 H33A 121.2 . . ? C32 C33 H33A 121.2 . . ? C33 C34 C35 124.1(13) . . ? C33 C34 H34A 118.0 . . ? C35 C34 H34A 118.0 . . ? C34 C35 C36 116.7(13) . . ? C34 C35 H35A 121.7 . . ? C36 C35 H35A 121.7 . . ? C31 C36 C35 120.6(12) . . ? C31 C36 H36A 119.7 . . ? C35 C36 H36A 119.7 . . ? C46 C41 C42 120.2(11) . . ? C46 C41 P2 123.0(8) . . ? C42 C41 P2 116.8(9) . . ? C43 C42 C41 118.7(12) . . ? C43 C42 H42A 120.7 . . ? C41 C42 H42A 120.7 . . ? C42 C43 C44 120.9(12) . . ? C42 C43 H43A 119.5 . . ? C44 C43 H43A 119.5 . . ? C45 C44 C43 119.8(13) . . ? C45 C44 H44A 120.1 . . ? C43 C44 H44A 120.1 . . ? C44 C45 C46 119.9(12) . . ? C44 C45 H45A 120.1 . . ? C46 C45 H45A 120.1 . . ? C41 C46 C45 120.3(10) . . ? C41 C46 H46A 119.9 . . ? C45 C46 H46A 119.9 . . ? C52 C51 C56 118.6(10) . . ? C52 C51 P3 122.7(8) . . ? C56 C51 P3 118.7(8) . . ? C51 C52 C53 120.4(11) . . ? C51 C52 H52A 119.8 . . ? C53 C52 H52A 119.8 . . ? C54 C53 C52 121.6(12) . . ? C54 C53 H53A 119.2 . . ? C52 C53 H53A 119.2 . . ? C53 C54 C55 119.6(12) . . ? C53 C54 H54A 120.2 . . ? C55 C54 H54A 120.2 . . ? C56 C55 C54 121.1(12) . . ? C56 C55 H55A 119.5 . . ? C54 C55 H55A 119.5 . . ? C55 C56 C51 118.6(11) . . ? C55 C56 H56A 120.7 . . ? C51 C56 H56A 120.7 . . ? C62 C61 C66 120.1(12) . . ? C62 C61 P3 118.3(10) . . ? C66 C61 P3 121.6(10) . . ? C61 C62 C63 118.8(15) . . ? C61 C62 H62A 120.6 . . ? C63 C62 H62A 120.6 . . ? C64 C63 C62 122.9(17) . . ? C64 C63 H63A 118.6 . . ? C62 C63 H63A 118.6 . . ? C65 C64 C63 116.8(17) . . ? C65 C64 H64A 121.6 . . ? C63 C64 H64A 121.6 . . ? C64 C65 C66 124.7(19) . . ? C64 C65 H65A 117.6 . . ? C66 C65 H65A 117.6 . . ? C65 C66 C61 116.4(15) . . ? C65 C66 H66A 121.8 . . ? C61 C66 H66A 121.8 . . ? C76 C71 C72 116.2(13) . . ? C76 C71 P4 123.1(11) . . ? C72 C71 P4 120.6(9) . . ? C73 C72 C71 124.0(12) . . ? C73 C72 H72A 118.0 . . ? C71 C72 H72A 118.0 . . ? C72 C73 C74 116.4(14) . . ? C72 C73 H73A 121.8 . . ? C74 C73 H73A 121.8 . . ? C75 C74 C73 121.6(16) . . ? C75 C74 H74A 119.2 . . ? C73 C74 H74A 119.2 . . ? C76 C75 C74 118.7(16) . . ? C76 C75 H75A 120.7 . . ? C74 C75 H75A 120.7 . . ? C71 C76 C75 123.0(16) . . ? C71 C76 H76A 118.5 . . ? C75 C76 H76A 118.5 . . ? C86 C81 C82 116.9(10) . . ? C86 C81 P4 126.7(9) . . ? C82 C81 P4 116.3(9) . . ? C83 C82 C81 121.0(12) . . ? C83 C82 H82A 119.5 . . ? C81 C82 H82A 119.5 . . ? C84 C83 C82 120.4(13) . . ? C84 C83 H83A 119.8 . . ? C82 C83 H83A 119.8 . . ? C83 C84 C85 120.2(13) . . ? C83 C84 H84A 119.9 . . ? C85 C84 H84A 119.9 . . ? C84 C85 C86 120.9(14) . . ? C84 C85 H85A 119.5 . . ? C86 C85 H85A 119.5 . . ? C85 C86 C81 119.9(13) . . ? C85 C86 H86A 120.1 . . ? C81 C86 H86A 120.1 . . ? C1B C1A N1 124.9(12) . . ? C1B C1A H1AA 117.5 . . ? N1 C1A H1AA 117.5 . . ? C1A C1B C1C 119.6(12) . . ? C1A C1B H1BA 120.2 . . ? C1C C1B H1BA 120.2 . . ? C1B C1C C1D 118.8(13) . . ? C1B C1C H1CA 120.6 . . ? C1D C1C H1CA 120.6 . . ? C1C C1D C1E 118.7(12) . . ? C1C C1D H1DA 120.6 . . ? C1E C1D H1DA 120.6 . . ? N1 C1E C1D 123.3(11) . . ? N1 C1E C2E 114.1(9) . . ? C1D C1E C2E 122.6(11) . . ? N2 C2A C2B 123.6(11) . . ? N2 C2A H2AA 118.2 . . ? C2B C2A H2AA 118.2 . . ? C2C C2B C2A 119.1(12) . . ? C2C C2B H2BA 120.4 . . ? C2A C2B H2BA 120.4 . . ? C2B C2C C2D 120.8(12) . . ? C2B C2C H2CA 119.6 . . ? C2D C2C H2CA 119.6 . . ? C2E C2D C2C 116.7(12) . . ? C2E C2D H2DA 121.6 . . ? C2C C2D H2DA 121.6 . . ? N2 C2E C2D 122.6(11) . . ? N2 C2E C1E 115.6(10) . . ? C2D C2E C1E 121.7(12) . . ? N3 C3A C3B 122.3(12) . . ? N3 C3A H3AA 118.8 . . ? C3B C3A H3AA 118.8 . . ? C3C C3B C3A 117.9(13) . . ? C3C C3B H3BA 121.0 . . ? C3A C3B H3BA 121.0 . . ? C3B C3C C3D 121.8(13) . . ? C3B C3C H3CA 119.1 . . ? C3D C3C H3CA 119.1 . . ? C3C C3D C3E 118.4(13) . . ? C3C C3D H3DA 120.8 . . ? C3E C3D H3DA 120.8 . . ? N3 C3E C3D 121.5(12) . . ? N3 C3E C4E 115.5(10) . . ? C3D C3E C4E 123.0(13) . . ? N4 C4A C4B 124.0(13) . . ? N4 C4A H4AA 118.0 . . ? C4B C4A H4AA 118.0 . . ? C4C C4B C4A 119.0(13) . . ? C4C C4B H4BA 120.5 . . ? C4A C4B H4BA 120.5 . . ? C4B C4C C4D 119.1(11) . . ? C4B C4C H4CA 120.4 . . ? C4D C4C H4CA 120.4 . . ? C4C C4D C4E 118.9(12) . . ? C4C C4D H4DA 120.5 . . ? C4E C4D H4DA 120.5 . . ? N4 C4E C4D 121.1(12) . . ? N4 C4E C3E 117.0(9) . . ? C4D C4E C3E 121.8(12) . . ? F1 P5 F5 91.2(9) . . ? F1 P5 F6 92.5(7) . . ? F5 P5 F6 90.6(7) . . ? F1 P5 F2 96.7(9) . . ? F5 P5 F2 171.6(9) . . ? F6 P5 F2 91.7(7) . . ? F1 P5 F3 176.2(10) . . ? F5 P5 F3 85.1(8) . . ? F6 P5 F3 88.5(6) . . ? F2 P5 F3 86.9(8) . . ? F1 P5 F4 89.8(7) . . ? F5 P5 F4 88.9(7) . . ? F6 P5 F4 177.7(7) . . ? F2 P5 F4 88.5(6) . . ? F3 P5 F4 89.1(7) . . ? F7 P6 F7 176(3) 2_655 . ? F7 P6 F8 88.1(16) 2_655 . ? F7 P6 F8 88.9(17) . . ? F7 P6 F8 88.9(17) 2_655 2_655 ? F7 P6 F8 88.1(16) . 2_655 ? F8 P6 F8 88.3(15) . 2_655 ? F7 P6 F9 96.3(15) 2_655 2_655 ? F7 P6 F9 86.6(11) . 2_655 ? F8 P6 F9 174.9(14) . 2_655 ? F8 P6 F9 89.3(9) 2_655 2_655 ? F7 P6 F9 86.6(11) 2_655 . ? F7 P6 F9 96.3(15) . . ? F8 P6 F9 89.3(9) . . ? F8 P6 F9 175.0(14) 2_655 . ? F9 P6 F9 93.3(10) 2_655 . ? F11 P7 F11 89.6(16) 2 . ? F11 P7 F10 95.5(13) 2 . ? F11 P7 F10 174.9(14) . . ? F11 P7 F10 174.9(14) 2 2 ? F11 P7 F10 95.5(13) . 2 ? F10 P7 F10 79(2) . 2 ? F11 P7 F12 92.1(6) 2 . ? F11 P7 F12 90.2(6) . . ? F10 P7 F12 89.4(8) . . ? F10 P7 F12 88.1(8) 2 . ? F11 P7 F12 90.2(6) 2 2 ? F11 P7 F12 92.1(6) . 2 ? F10 P7 F12 88.1(8) . 2 ? F10 P7 F12 89.4(8) 2 2 ? F12 P7 F12 176.8(7) . 2 ? Cl3 C5 Cl3 111.9(13) 2_655 . ? Cl3 C5 H5A 109.2 2_655 . ? Cl3 C5 H5A 109.2 . . ? Cl3 C5 H5B 109.2 2_655 . ? Cl3 C5 H5B 109.2 . . ? H5A C5 H5B 107.9 . . ? Cl5B C6 Cl5A 61.2(19) . . ? Cl5 C6 Cl5A 91(2) . . ? Cl5B C6 Cl4 116.4(19) . . ? Cl5 C6 Cl4 83.9(15) . . ? Cl5A C6 Cl4 110.1(19) . . ? C6 Cl4 Cl5 46.2(11) . . ? Cl5B Cl5 C6 68.0(16) . . ? Cl5B Cl5 Cl4 111.3(14) . . ? C6 Cl5 Cl4 49.9(11) . . ? Cl5B Cl5A C6 56.9(15) . . ? Cl5 Cl5B C6 73.4(16) . . ? Cl5 Cl5B Cl5A 117.6(18) . . ? C6 Cl5B Cl5A 61.9(17) . . ? Cl7 C7 Cl6 101.8(11) . . ? Cl7 C7 H7A 111.4 . . ? Cl6 C7 H7A 111.4 . . ? Cl7 C7 H7B 111.4 . . ? Cl6 C7 H7B 111.4 . . ? H7A C7 H7B 109.3 . . ? C7 Cl6 Cl6 99.3(12) . 2 ? Cl9 C8 Cl8 112(2) . . ? Cl9 C8 H8A 109.1 . . ? Cl8 C8 H8A 109.1 . . ? Cl9 C8 H8B 109.1 . . ? Cl8 C8 H8B 109.1 . . ? H8A C8 H8B 107.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P2 Pt1 P1 C21 -100.2(7) . . . . ? Cl1 Pt1 P1 C21 77.4(7) . . . . ? P2 Pt1 P1 C11 134.7(7) . . . . ? Cl1 Pt1 P1 C11 -47.7(7) . . . . ? P2 Pt1 P1 C1 15.0(4) . . . . ? Cl1 Pt1 P1 C1 -167.4(4) . . . . ? P1 Pt1 P2 C41 -138.6(4) . . . . ? Cl2 Pt1 P2 C41 44.4(4) . . . . ? P1 Pt1 P2 C31 97.1(4) . . . . ? Cl2 Pt1 P2 C31 -79.9(4) . . . . ? P1 Pt1 P2 C2 -14.4(4) . . . . ? Cl2 Pt1 P2 C2 168.6(4) . . . . ? N1 Ru1 P3 C61 -172.3(5) . . . . ? N3 Ru1 P3 C61 -6.5(5) . . . . ? N4 Ru1 P3 C61 -82.4(5) . . . . ? P4 Ru1 P3 C61 97.6(5) . . . . ? N1 Ru1 P3 C3 70.9(4) . . . . ? N3 Ru1 P3 C3 -123.3(4) . . . . ? N4 Ru1 P3 C3 160.8(4) . . . . ? P4 Ru1 P3 C3 -19.2(4) . . . . ? N1 Ru1 P3 C51 -53.5(4) . . . . ? N3 Ru1 P3 C51 112.4(5) . . . . ? N4 Ru1 P3 C51 36.4(5) . . . . ? P4 Ru1 P3 C51 -143.5(4) . . . . ? N1 Ru1 P4 C81 161.9(5) . . . . ? N2 Ru1 P4 C81 83.2(5) . . . . ? N3 Ru1 P4 C81 -10.0(5) . . . . ? P3 Ru1 P4 C81 -96.8(4) . . . . ? N1 Ru1 P4 C71 41.1(5) . . . . ? N2 Ru1 P4 C71 -37.7(5) . . . . ? N3 Ru1 P4 C71 -130.8(5) . . . . ? P3 Ru1 P4 C71 142.4(4) . . . . ? N1 Ru1 P4 C4 -80.3(4) . . . . ? N2 Ru1 P4 C4 -159.0(4) . . . . ? N3 Ru1 P4 C4 107.8(4) . . . . ? P3 Ru1 P4 C4 21.0(4) . . . . ? C21 P1 C1 C4 -149.0(9) . . . . ? C11 P1 C1 C4 -33.2(12) . . . . ? Pt1 P1 C1 C4 93.0(8) . . . . ? C21 P1 C1 C2 105.2(9) . . . . ? C11 P1 C1 C2 -138.9(10) . . . . ? Pt1 P1 C1 C2 -12.8(9) . . . . ? C4 C1 C2 C3 1.3(7) . . . . ? P1 C1 C2 C3 122.8(7) . . . . ? C4 C1 C2 P2 -119.9(7) . . . . ? P1 C1 C2 P2 1.6(10) . . . . ? C41 P2 C2 C1 137.7(7) . . . . ? C31 P2 C2 C1 -110.0(8) . . . . ? Pt1 P2 C2 C1 10.3(8) . . . . ? C41 P2 C2 C3 35.2(9) . . . . ? C31 P2 C2 C3 147.6(8) . . . . ? Pt1 P2 C2 C3 -92.1(7) . . . . ? C1 C2 C3 C4 -1.3(7) . . . . ? P2 C2 C3 C4 114.6(8) . . . . ? C1 C2 C3 P3 114.6(8) . . . . ? P2 C2 C3 P3 -129.5(7) . . . . ? C61 P3 C3 C4 -110.9(8) . . . . ? C51 P3 C3 C4 147.1(7) . . . . ? Ru1 P3 C3 C4 12.7(8) . . . . ? C61 P3 C3 C2 147.6(8) . . . . ? C51 P3 C3 C2 45.6(8) . . . . ? Ru1 P3 C3 C2 -88.8(7) . . . . ? C2 C1 C4 C3 -1.4(7) . . . . ? P1 C1 C4 C3 -121.3(8) . . . . ? C2 C1 C4 P4 -120.0(8) . . . . ? P1 C1 C4 P4 120.0(7) . . . . ? C2 C3 C4 C1 1.3(7) . . . . ? P3 C3 C4 C1 -117.3(7) . . . . ? C2 C3 C4 P4 123.3(7) . . . . ? P3 C3 C4 P4 4.7(10) . . . . ? C81 P4 C4 C1 -151.0(8) . . . . ? C71 P4 C4 C1 -42.9(9) . . . . ? Ru1 P4 C4 C1 85.2(8) . . . . ? C81 P4 C4 C3 103.8(8) . . . . ? C71 P4 C4 C3 -148.2(8) . . . . ? Ru1 P4 C4 C3 -20.0(8) . . . . ? N2 Ru1 N1 C1A -177.6(9) . . . . ? N3 Ru1 N1 C1A -116.4(12) . . . . ? N4 Ru1 N1 C1A -93.7(9) . . . . ? P4 Ru1 N1 C1A 91.2(8) . . . . ? P3 Ru1 N1 C1A 7.7(9) . . . . ? N2 Ru1 N1 C1E -1.4(7) . . . . ? N3 Ru1 N1 C1E 59.8(15) . . . . ? N4 Ru1 N1 C1E 82.5(7) . . . . ? P4 Ru1 N1 C1E -92.6(7) . . . . ? P3 Ru1 N1 C1E -176.1(7) . . . . ? N1 Ru1 N2 C2A -173.4(10) . . . . ? N3 Ru1 N2 C2A 21.6(10) . . . . ? N4 Ru1 N2 C2A 97.8(9) . . . . ? P4 Ru1 N2 C2A -82.3(9) . . . . ? N1 Ru1 N2 C2E -2.2(7) . . . . ? N3 Ru1 N2 C2E -167.2(8) . . . . ? N4 Ru1 N2 C2E -91.1(8) . . . . ? P4 Ru1 N2 C2E 88.9(7) . . . . ? N1 Ru1 N3 C3E 18.3(16) . . . . ? N2 Ru1 N3 C3E 77.6(8) . . . . ? N4 Ru1 N3 C3E -5.1(7) . . . . ? P4 Ru1 N3 C3E 169.8(7) . . . . ? P3 Ru1 N3 C3E -107.4(7) . . . . ? N1 Ru1 N3 C3A -165.3(11) . . . . ? N2 Ru1 N3 C3A -105.9(9) . . . . ? N4 Ru1 N3 C3A 171.4(9) . . . . ? P4 Ru1 N3 C3A -13.8(9) . . . . ? P3 Ru1 N3 C3A 69.0(8) . . . . ? N1 Ru1 N4 C4A 5.5(10) . . . . ? N2 Ru1 N4 C4A 84.4(10) . . . . ? N3 Ru1 N4 C4A 178.8(10) . . . . ? P3 Ru1 N4 C4A -95.7(9) . . . . ? N1 Ru1 N4 C4E -163.6(8) . . . . ? N2 Ru1 N4 C4E -84.7(8) . . . . ? N3 Ru1 N4 C4E 9.7(7) . . . . ? P3 Ru1 N4 C4E 95.3(7) . . . . ? C21 P1 C11 C16 -151.3(14) . . . . ? C1 P1 C11 C16 95.7(14) . . . . ? Pt1 P1 C11 C16 -26.1(16) . . . . ? C21 P1 C11 C12 24.3(13) . . . . ? C1 P1 C11 C12 -88.7(12) . . . . ? Pt1 P1 C11 C12 149.5(10) . . . . ? C16 C11 C12 C13 -1(3) . . . . ? P1 C11 C12 C13 -177.1(19) . . . . ? C11 C12 C13 C14 -4(5) . . . . ? C12 C13 C14 C15 4(7) . . . . ? C13 C14 C15 C16 2(5) . . . . ? C12 C11 C16 C15 6(2) . . . . ? P1 C11 C16 C15 -178.3(12) . . . . ? C14 C15 C16 C11 -6(3) . . . . ? C11 P1 C21 C22 -137.9(16) . . . . ? C1 P1 C21 C22 -24.7(17) . . . . ? Pt1 P1 C21 C22 93.1(15) . . . . ? C11 P1 C21 C26 46.1(15) . . . . ? C1 P1 C21 C26 159.3(13) . . . . ? Pt1 P1 C21 C26 -82.8(14) . . . . ? C26 C21 C22 C23 -3(3) . . . . ? P1 C21 C22 C23 -178.4(17) . . . . ? C21 C22 C23 C24 5(4) . . . . ? C22 C23 C24 C25 0(6) . . . . ? C23 C24 C25 C26 -7(6) . . . . ? C24 C25 C26 C21 9(5) . . . . ? C22 C21 C26 C25 -4(3) . . . . ? P1 C21 C26 C25 171.9(19) . . . . ? C41 P2 C31 C32 62.3(11) . . . . ? C2 P2 C31 C32 -51.8(10) . . . . ? Pt1 P2 C31 C32 -169.3(9) . . . . ? C41 P2 C31 C36 -114.9(10) . . . . ? C2 P2 C31 C36 131.1(10) . . . . ? Pt1 P2 C31 C36 13.5(11) . . . . ? C36 C31 C32 C33 -3.9(19) . . . . ? P2 C31 C32 C33 179.0(10) . . . . ? C31 C32 C33 C34 1(2) . . . . ? C32 C33 C34 C35 -1(2) . . . . ? C33 C34 C35 C36 2(2) . . . . ? C32 C31 C36 C35 5.8(19) . . . . ? P2 C31 C36 C35 -177.0(11) . . . . ? C34 C35 C36 C31 -5(2) . . . . ? C31 P2 C41 C46 1.0(10) . . . . ? C2 P2 C41 C46 108.6(9) . . . . ? Pt1 P2 C41 C46 -126.8(8) . . . . ? C31 P2 C41 C42 179.2(8) . . . . ? C2 P2 C41 C42 -73.2(9) . . . . ? Pt1 P2 C41 C42 51.3(9) . . . . ? C46 C41 C42 C43 -3.6(17) . . . . ? P2 C41 C42 C43 178.2(9) . . . . ? C41 C42 C43 C44 0.2(19) . . . . ? C42 C43 C44 C45 4(2) . . . . ? C43 C44 C45 C46 -5(2) . . . . ? C42 C41 C46 C45 2.6(16) . . . . ? P2 C41 C46 C45 -179.3(8) . . . . ? C44 C45 C46 C41 1.8(18) . . . . ? C61 P3 C51 C52 131.9(9) . . . . ? C3 P3 C51 C52 -122.7(9) . . . . ? Ru1 P3 C51 C52 5.6(10) . . . . ? C61 P3 C51 C56 -46.6(9) . . . . ? C3 P3 C51 C56 58.8(9) . . . . ? Ru1 P3 C51 C56 -173.0(6) . . . . ? C56 C51 C52 C53 -2.8(17) . . . . ? P3 C51 C52 C53 178.7(10) . . . . ? C51 C52 C53 C54 2(2) . . . . ? C52 C53 C54 C55 0(2) . . . . ? C53 C54 C55 C56 -1(2) . . . . ? C54 C55 C56 C51 0.5(17) . . . . ? C52 C51 C56 C55 1.5(15) . . . . ? P3 C51 C56 C55 -179.9(8) . . . . ? C3 P3 C61 C62 -163.7(9) . . . . ? C51 P3 C61 C62 -57.8(10) . . . . ? Ru1 P3 C61 C62 74.1(10) . . . . ? C3 P3 C61 C66 19.0(10) . . . . ? C51 P3 C61 C66 124.9(9) . . . . ? Ru1 P3 C61 C66 -103.1(9) . . . . ? C66 C61 C62 C63 1.6(18) . . . . ? P3 C61 C62 C63 -175.8(10) . . . . ? C61 C62 C63 C64 -5(2) . . . . ? C62 C63 C64 C65 7(3) . . . . ? C63 C64 C65 C66 -6(3) . . . . ? C64 C65 C66 C61 3(2) . . . . ? C62 C61 C66 C65 -0.8(17) . . . . ? P3 C61 C66 C65 176.4(10) . . . . ? C81 P4 C71 C76 -2.2(12) . . . . ? C4 P4 C71 C76 -111.4(11) . . . . ? Ru1 P4 C71 C76 124.6(10) . . . . ? C81 P4 C71 C72 179.7(9) . . . . ? C4 P4 C71 C72 70.5(10) . . . . ? Ru1 P4 C71 C72 -53.5(10) . . . . ? C76 C71 C72 C73 -2.6(17) . . . . ? P4 C71 C72 C73 175.6(9) . . . . ? C71 C72 C73 C74 -1(2) . . . . ? C72 C73 C74 C75 2(3) . . . . ? C73 C74 C75 C76 0(3) . . . . ? C72 C71 C76 C75 5(2) . . . . ? P4 C71 C76 C75 -173.2(13) . . . . ? C74 C75 C76 C71 -4(3) . . . . ? C71 P4 C81 C86 -117.4(12) . . . . ? C4 P4 C81 C86 -7.4(13) . . . . ? Ru1 P4 C81 C86 113.9(11) . . . . ? C71 P4 C81 C82 66.5(10) . . . . ? C4 P4 C81 C82 176.5(9) . . . . ? Ru1 P4 C81 C82 -62.2(10) . . . . ? C86 C81 C82 C83 -4.7(18) . . . . ? P4 C81 C82 C83 171.8(10) . . . . ? C81 C82 C83 C84 8(2) . . . . ? C82 C83 C84 C85 -9(3) . . . . ? C83 C84 C85 C86 7(3) . . . . ? C84 C85 C86 C81 -4(3) . . . . ? C82 C81 C86 C85 3(2) . . . . ? P4 C81 C86 C85 -173.1(12) . . . . ? C1E N1 C1A C1B 0.4(16) . . . . ? Ru1 N1 C1A C1B 176.7(9) . . . . ? N1 C1A C1B C1C 1.1(19) . . . . ? C1A C1B C1C C1D -4(2) . . . . ? C1B C1C C1D C1E 4.5(19) . . . . ? C1A N1 C1E C1D 0.6(15) . . . . ? Ru1 N1 C1E C1D -176.2(9) . . . . ? C1A N1 C1E C2E -178.8(9) . . . . ? Ru1 N1 C1E C2E 4.4(12) . . . . ? C1C C1D C1E N1 -3.1(18) . . . . ? C1C C1D C1E C2E 176.3(11) . . . . ? C2E N2 C2A C2B -2.7(16) . . . . ? Ru1 N2 C2A C2B 168.4(9) . . . . ? N2 C2A C2B C2C 4.5(19) . . . . ? C2A C2B C2C C2D -5(2) . . . . ? C2B C2C C2D C2E 3(2) . . . . ? C2A N2 C2E C2D 1.3(16) . . . . ? Ru1 N2 C2E C2D -170.8(9) . . . . ? C2A N2 C2E C1E 177.3(9) . . . . ? Ru1 N2 C2E C1E 5.2(12) . . . . ? C2C C2D C2E N2 -1.7(18) . . . . ? C2C C2D C2E C1E -177.4(11) . . . . ? N1 C1E C2E N2 -6.3(14) . . . . ? C1D C1E C2E N2 174.3(10) . . . . ? N1 C1E C2E C2D 169.7(11) . . . . ? C1D C1E C2E C2D -9.7(18) . . . . ? C3E N3 C3A C3B -4.3(16) . . . . ? Ru1 N3 C3A C3B 179.3(8) . . . . ? N3 C3A C3B C3C 0.4(18) . . . . ? C3A C3B C3C C3D 4(2) . . . . ? C3B C3C C3D C3E -3(2) . . . . ? C3A N3 C3E C3D 4.6(16) . . . . ? Ru1 N3 C3E C3D -178.6(9) . . . . ? C3A N3 C3E C4E -176.7(9) . . . . ? Ru1 N3 C3E C4E 0.1(12) . . . . ? C3C C3D C3E N3 -0.9(18) . . . . ? C3C C3D C3E C4E -179.6(12) . . . . ? C4E N4 C4A C4B 1.1(18) . . . . ? Ru1 N4 C4A C4B -167.6(9) . . . . ? N4 C4A C4B C4C -2(2) . . . . ? C4A C4B C4C C4D 2(2) . . . . ? C4B C4C C4D C4E 0(2) . . . . ? C4A N4 C4E C4D 0.5(16) . . . . ? Ru1 N4 C4E C4D 170.6(9) . . . . ? C4A N4 C4E C3E 176.9(10) . . . . ? Ru1 N4 C4E C3E -13.0(12) . . . . ? C4C C4D C4E N4 -1.0(18) . . . . ? C4C C4D C4E C3E -177.2(12) . . . . ? N3 C3E C4E N4 8.7(15) . . . . ? C3D C3E C4E N4 -172.6(10) . . . . ? N3 C3E C4E C4D -175.0(10) . . . . ? C3D C3E C4E C4D 3.7(18) . . . . ? Cl5B C6 Cl4 Cl5 -21.3(14) . . . . ? Cl5A C6 Cl4 Cl5 -88(2) . . . . ? Cl5A C6 Cl5 Cl5B -38.4(17) . . . . ? Cl4 C6 Cl5 Cl5B -148.5(19) . . . . ? Cl5B C6 Cl5 Cl4 148.5(19) . . . . ? Cl5A C6 Cl5 Cl4 110.1(19) . . . . ? C6 Cl4 Cl5 Cl5B 31(2) . . . . ? Cl5 C6 Cl5A Cl5B 26.2(10) . . . . ? Cl4 C6 Cl5A Cl5B 110(2) . . . . ? Cl4 Cl5 Cl5B C6 -25.4(15) . . . . ? C6 Cl5 Cl5B Cl5A 44.8(17) . . . . ? Cl4 Cl5 Cl5B Cl5A 19.4(19) . . . . ? Cl5A C6 Cl5B Cl5 134.9(17) . . . . ? Cl4 C6 Cl5B Cl5 35(2) . . . . ? Cl5 C6 Cl5B Cl5A -134.9(17) . . . . ? Cl4 C6 Cl5B Cl5A -99(2) . . . . ? C6 Cl5A Cl5B Cl5 -50.0(19) . . . . ? Cl7 C7 Cl6 Cl6 -132.0(11) . . . 2 ? _diffrn_reflns_theta_full 25.04 _diffrn_measured_fraction 0.990 _refine_diff_density_max 0.810 _refine_diff_density_min -0.600 _refine_diff_density_rms 0.100 #===END data_3 _database_code_depnum_ccdc_archive 'CCDC 772257' #TrackingRef '- Xray.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic '[Ru(bpy)2(dppcb)PdCl2](PF6)2' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C72 H60 Cl2 N4 P4 Pd Ru, C H2 Cl2, 2(F6 P), C0.30 Cl0.60, H2 O' _chemical_formula_sum 'C73.30 H64 Cl4.60 F12 N4 O P6 Pd Ru' _chemical_formula_weight 1801.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_space_group_name_Hall '-P 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 25.2396(5) _cell_length_b 13.4989(3) _cell_length_c 25.5113(6) _cell_angle_alpha 90.00 _cell_angle_beta 118.250(1) _cell_angle_gamma 90.00 _cell_volume 7656.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 243(2) _cell_measurement_reflns_used 329283 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 26.022 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.563 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3624.0 _exptl_absorpt_coefficient_mu 0.794 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.920 _exptl_absorpt_correction_T_max 0.952 _exptl_absorpt_process_details 'Otwinowski et al, 1997' _diffrn_ambient_temperature 243(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 'Kappa CCD' _diffrn_measurement_method 'phi- and omega-scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _diffrn_reflns_number 28466 _diffrn_reflns_av_R_equivalents 0.0337 _diffrn_reflns_av_sigmaI/netI 0.0796 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 26.03 _reflns_number_total 14901 _reflns_number_gt 6104 _reflns_threshold_expression >3sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'Denzo and Scalepack' _computing_data_reduction 'Denzo and Scalepack' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V6.1' _computing_publication_material 'SHELXTL-NT V6.1' _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^)+(0.0836P)^2^+3.5472P] 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 14901 _refine_ls_number_parameters 966 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0713 _refine_ls_R_factor_gt 0.0486 _refine_ls_wR_factor_ref 0.1789 _refine_ls_wR_factor_gt 0.1317 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.000 _diffrn_measured_fraction_theta_full 1.00 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 Pd1 Pd 0.33373(2) 0.36562(3) 0.28629(2) 0.04623(15) Uani 1 1 d . . . Ru1 Ru 0.22303(2) 0.87605(3) 0.20598(2) 0.04019(14) Uani 1 1 d . . . P1 P 0.32394(8) 0.49675(13) 0.33357(7) 0.0513(4) Uani 1 1 d . . . P2 P 0.26364(6) 0.43183(11) 0.20210(6) 0.0405(3) Uani 1 1 d . . . P3 P 0.23674(7) 0.75112(12) 0.15114(6) 0.0423(4) Uani 1 1 d . . . P4 P 0.30770(7) 0.80805(12) 0.28475(7) 0.0457(4) Uani 1 1 d . . . Cl1 Cl 0.40161(10) 0.29185(16) 0.37665(8) 0.0933(7) Uani 1 1 d . . . Cl2 Cl 0.33372(9) 0.22615(13) 0.23323(8) 0.0685(5) Uani 1 1 d . . . C1 C 0.2803(3) 0.5962(5) 0.2792(2) 0.0491(15) Uani 1 1 d . . . H1A H 0.2504 0.6267 0.2890 0.059 Uiso 1 1 calc R . . C2 C 0.2514(3) 0.5652(4) 0.2137(2) 0.0436(14) Uani 1 1 d . . . H2A H 0.2078 0.5799 0.1939 0.052 Uiso 1 1 calc R . . C3 C 0.2856(3) 0.6499(4) 0.2013(3) 0.0468(14) Uani 1 1 d . . . H3A H 0.3137 0.6238 0.1877 0.056 Uiso 1 1 calc R . . C4 C 0.3186(3) 0.6779(4) 0.2678(3) 0.0476(14) Uani 1 1 d . . . H4A H 0.3618 0.6599 0.2864 0.057 Uiso 1 1 calc R . . N1 N 0.2591(3) 0.9761(4) 0.1674(2) 0.0513(13) Uani 1 1 d . . . N2 N 0.1444(2) 0.9487(4) 0.1390(2) 0.0529(13) Uani 1 1 d . . . N3 N 0.2175(2) 0.9842(4) 0.2636(2) 0.0508(12) Uani 1 1 d . . . N4 N 0.1667(2) 0.8076(4) 0.2342(2) 0.0498(12) Uani 1 1 d . . . C11 C 0.3927(3) 0.5527(5) 0.3897(3) 0.0605(18) Uani 1 1 d . . . C12 C 0.4429(4) 0.5473(6) 0.3816(4) 0.082(2) Uani 1 1 d . . . H12A H 0.4412 0.5141 0.3485 0.098 Uiso 1 1 calc R . . C13 C 0.4958(4) 0.5912(7) 0.4228(4) 0.093(3) Uani 1 1 d . . . H13A H 0.5299 0.5886 0.4171 0.111 Uiso 1 1 calc R . . C14 C 0.4992(5) 0.6375(8) 0.4709(4) 0.111(4) Uani 1 1 d . . . H14A H 0.5353 0.6679 0.4983 0.134 Uiso 1 1 calc R . . C15 C 0.4499(6) 0.6399(8) 0.4797(4) 0.111(4) Uani 1 1 d . . . H15A H 0.4530 0.6698 0.5144 0.134 Uiso 1 1 calc R . . C16 C 0.3961(4) 0.6001(6) 0.4394(3) 0.083(2) Uani 1 1 d . . . H16A H 0.3621 0.6048 0.4453 0.099 Uiso 1 1 calc R . . C21 C 0.2802(4) 0.4606(6) 0.3685(3) 0.0662(19) Uani 1 1 d . . . C22 C 0.2192(5) 0.4716(8) 0.3397(5) 0.110(3) Uani 1 1 d . . . H22A H 0.2000 0.5039 0.3027 0.132 Uiso 1 1 calc R . . C23 C 0.1856(6) 0.4344(13) 0.3656(7) 0.167(6) Uani 1 1 d . . . H23A H 0.1438 0.4444 0.3468 0.200 Uiso 1 1 calc R . . C24 C 0.2133(9) 0.3832(12) 0.4186(8) 0.154(6) Uani 1 1 d . . . H24A H 0.1901 0.3556 0.4348 0.185 Uiso 1 1 calc R . . C25 C 0.2722(8) 0.3727(10) 0.4465(6) 0.137(5) Uani 1 1 d . . . H25A H 0.2912 0.3387 0.4830 0.164 Uiso 1 1 calc R . . C26 C 0.3057(5) 0.4118(7) 0.4220(4) 0.100(3) Uani 1 1 d . . . H26A H 0.3477 0.4048 0.4427 0.120 Uiso 1 1 calc R . . C31 C 0.1893(3) 0.3799(5) 0.1805(3) 0.0507(15) Uani 1 1 d . . . C32 C 0.1836(3) 0.2987(6) 0.2085(3) 0.070(2) Uani 1 1 d . . . H32A H 0.2180 0.2653 0.2367 0.084 Uiso 1 1 calc R . . C33 C 0.1262(4) 0.2644(7) 0.1953(5) 0.099(3) Uani 1 1 d . . . H33A H 0.1228 0.2104 0.2167 0.119 Uiso 1 1 calc R . . C34 C 0.0765(4) 0.3062(8) 0.1533(5) 0.093(3) Uani 1 1 d . . . H34A H 0.0383 0.2807 0.1436 0.112 Uiso 1 1 calc R . . C35 C 0.0827(4) 0.3868(9) 0.1248(4) 0.102(3) Uani 1 1 d . . . H35A H 0.0479 0.4172 0.0951 0.123 Uiso 1 1 calc R . . C36 C 0.1388(3) 0.4263(6) 0.1377(3) 0.068(2) Uani 1 1 d . . . H36A H 0.1418 0.4829 0.1179 0.082 Uiso 1 1 calc R . . C41 C 0.2786(3) 0.4217(4) 0.1401(3) 0.0445(14) Uani 1 1 d . . . C42 C 0.2372(3) 0.3798(5) 0.0861(3) 0.0529(16) Uani 1 1 d . . . H42A H 0.2002 0.3559 0.0816 0.063 Uiso 1 1 calc R . . C43 C 0.2500(4) 0.3732(6) 0.0396(3) 0.0675(19) Uani 1 1 d . . . H43A H 0.2219 0.3459 0.0031 0.081 Uiso 1 1 calc R . . C44 C 0.3040(4) 0.4068(7) 0.0472(4) 0.087(3) Uani 1 1 d . . . H44A H 0.3125 0.4035 0.0152 0.105 Uiso 1 1 calc R . . C45 C 0.3465(4) 0.4454(7) 0.1007(4) 0.083(2) Uani 1 1 d . . . H45A H 0.3839 0.4667 0.1053 0.100 Uiso 1 1 calc R . . C46 C 0.3338(3) 0.4524(5) 0.1474(3) 0.0624(18) Uani 1 1 d . . . H46A H 0.3626 0.4780 0.1842 0.075 Uiso 1 1 calc R . . C51 C 0.1743(3) 0.6846(5) 0.0901(2) 0.0488(15) Uani 1 1 d . . . C52 C 0.1876(3) 0.6135(5) 0.0585(3) 0.0535(16) Uani 1 1 d . . . H52A H 0.2279 0.5989 0.0692 0.064 Uiso 1 1 calc R . . C53 C 0.1413(3) 0.5642(5) 0.0111(3) 0.0651(19) Uani 1 1 d . . . H53A H 0.1500 0.5173 -0.0111 0.078 Uiso 1 1 calc R . . C54 C 0.0825(3) 0.5849(6) -0.0030(3) 0.078(2) Uani 1 1 d . . . H54A H 0.0512 0.5505 -0.0344 0.094 Uiso 1 1 calc R . . C55 C 0.0692(3) 0.6538(6) 0.0273(3) 0.077(2) Uani 1 1 d . . . H55A H 0.0288 0.6680 0.0162 0.092 Uiso 1 1 calc R . . C56 C 0.1149(3) 0.7036(5) 0.0746(3) 0.0597(18) Uani 1 1 d . . . H56A H 0.1054 0.7504 0.0961 0.072 Uiso 1 1 calc R . . C61 C 0.2761(3) 0.7893(5) 0.1091(3) 0.0549(16) Uani 1 1 d . . . C62 C 0.3366(3) 0.7668(6) 0.1274(4) 0.072(2) Uani 1 1 d . . . H62A H 0.3594 0.7297 0.1621 0.086 Uiso 1 1 calc R . . C63 C 0.3618(4) 0.8008(8) 0.0927(5) 0.098(3) Uani 1 1 d . . . H63A H 0.4022 0.7864 0.1042 0.118 Uiso 1 1 calc R . . C64 C 0.3290(5) 0.8547(8) 0.0424(4) 0.100(3) Uani 1 1 d . . . H64A H 0.3467 0.8762 0.0191 0.120 Uiso 1 1 calc R . . C65 C 0.2709(5) 0.8771(7) 0.0259(4) 0.088(3) Uani 1 1 d . . . H65A H 0.2487 0.9160 -0.0082 0.106 Uiso 1 1 calc R . . C66 C 0.2439(4) 0.8440(5) 0.0582(3) 0.0631(18) Uani 1 1 d . . . H66A H 0.2032 0.8587 0.0456 0.076 Uiso 1 1 calc R . . C71 C 0.3086(3) 0.8049(5) 0.3582(3) 0.0588(17) Uani 1 1 d . . . C72 C 0.2621(3) 0.7635(5) 0.3649(3) 0.0595(18) Uani 1 1 d . . . H72A H 0.2309 0.7315 0.3320 0.071 Uiso 1 1 calc R . . C73 C 0.2594(5) 0.7671(7) 0.4171(4) 0.095(3) Uani 1 1 d . . . H73A H 0.2271 0.7393 0.4209 0.115 Uiso 1 1 calc R . . C74 C 0.3086(7) 0.8157(9) 0.4659(4) 0.142(5) Uani 1 1 d . . . H74A H 0.3082 0.8200 0.5025 0.170 Uiso 1 1 calc R . . C75 C 0.3555(7) 0.8555(9) 0.4614(4) 0.149(6) Uani 1 1 d . . . H75A H 0.3870 0.8880 0.4937 0.179 Uiso 1 1 calc R . . C76 C 0.3550(4) 0.8465(6) 0.4071(3) 0.092(3) Uani 1 1 d . . . H76A H 0.3883 0.8702 0.4038 0.110 Uiso 1 1 calc R . . C81 C 0.3792(3) 0.8677(5) 0.3034(3) 0.0563(16) Uani 1 1 d . . . C82 C 0.4261(3) 0.8265(7) 0.2984(4) 0.078(2) Uani 1 1 d . . . H82A H 0.4247 0.7589 0.2889 0.094 Uiso 1 1 calc R . . C83 C 0.4752(4) 0.8815(8) 0.3069(5) 0.116(4) Uani 1 1 d . . . H83A H 0.5064 0.8523 0.3019 0.139 Uiso 1 1 calc R . . C84 C 0.4786(4) 0.9806(8) 0.3228(5) 0.111(3) Uani 1 1 d . . . H84A H 0.5125 1.0183 0.3293 0.133 Uiso 1 1 calc R . . C85 C 0.4333(4) 1.0229(6) 0.3288(4) 0.088(3) Uani 1 1 d . . . H85A H 0.4357 1.0900 0.3396 0.105 Uiso 1 1 calc R . . C86 C 0.3839(3) 0.9683(5) 0.3193(3) 0.0668(19) Uani 1 1 d . . . H86A H 0.3526 0.9986 0.3234 0.080 Uiso 1 1 calc R . . C1A C 0.3170(3) 0.9809(5) 0.1769(3) 0.0609(18) Uani 1 1 d . . . H1AA H 0.3448 0.9357 0.2039 0.073 Uiso 1 1 calc R . . C1B C 0.3374(4) 1.0471(6) 0.1498(4) 0.075(2) Uani 1 1 d . . . H1BA H 0.3779 1.0486 0.1583 0.090 Uiso 1 1 calc R . . C1C C 0.2956(5) 1.1114(7) 0.1096(4) 0.086(3) Uani 1 1 d . . . H1CA H 0.3083 1.1594 0.0912 0.104 Uiso 1 1 calc R . . C1D C 0.2365(4) 1.1077(6) 0.0955(3) 0.078(2) Uani 1 1 d . . . H1DA H 0.2081 1.1496 0.0662 0.094 Uiso 1 1 calc R . . C1E C 0.2191(3) 1.0380(5) 0.1266(3) 0.0598(17) Uani 1 1 d . . . C2A C 0.0879(3) 0.9355(6) 0.1285(3) 0.0670(19) Uani 1 1 d . . . H2AA H 0.0793 0.8819 0.1469 0.080 Uiso 1 1 calc R . . C2B C 0.0407(4) 0.9981(6) 0.0912(3) 0.080(2) Uani 1 1 d . . . H2BA H 0.0010 0.9861 0.0836 0.096 Uiso 1 1 calc R . . C2C C 0.0541(4) 1.0757(7) 0.0668(4) 0.089(3) Uani 1 1 d . . . H2CA H 0.0231 1.1191 0.0422 0.106 Uiso 1 1 calc R . . C2D C 0.1113(4) 1.0937(6) 0.0764(3) 0.082(2) Uani 1 1 d . . . H2DA H 0.1197 1.1490 0.0592 0.099 Uiso 1 1 calc R . . C2E C 0.1575(3) 1.0277(5) 0.1126(3) 0.0590(18) Uani 1 1 d . . . C3A C 0.2483(3) 1.0684(5) 0.2794(3) 0.0592(17) Uani 1 1 d . . . H3AA H 0.2702 1.0876 0.2598 0.071 Uiso 1 1 calc R . . C3B C 0.2495(4) 1.1291(5) 0.3239(4) 0.081(2) Uani 1 1 d . . . H3BA H 0.2730 1.1870 0.3357 0.097 Uiso 1 1 calc R . . C3C C 0.2156(5) 1.1020(7) 0.3499(4) 0.090(3) Uani 1 1 d . . . H3CA H 0.2151 1.1424 0.3796 0.108 Uiso 1 1 calc R . . C3D C 0.1818(4) 1.0161(6) 0.3333(3) 0.076(2) Uani 1 1 d . . . H3DA H 0.1582 0.9973 0.3511 0.092 Uiso 1 1 calc R . . C3E C 0.1841(3) 0.9590(5) 0.2896(3) 0.0565(17) Uani 1 1 d . . . C4A C 0.1386(3) 0.7186(5) 0.2158(3) 0.0520(15) Uani 1 1 d . . . H4AA H 0.1474 0.6803 0.1901 0.062 Uiso 1 1 calc R . . C4B C 0.0986(3) 0.6815(6) 0.2322(3) 0.0677(19) Uani 1 1 d . . . H4BA H 0.0809 0.6190 0.2188 0.081 Uiso 1 1 calc R . . C4C C 0.0845(3) 0.7394(8) 0.2698(4) 0.086(3) Uani 1 1 d . . . H4CA H 0.0575 0.7161 0.2828 0.103 Uiso 1 1 calc R . . C4D C 0.1111(3) 0.8312(6) 0.2872(3) 0.071(2) Uani 1 1 d . . . H4DA H 0.1015 0.8714 0.3116 0.086 Uiso 1 1 calc R . . C4E C 0.1518(3) 0.8650(5) 0.2691(3) 0.0543(16) Uani 1 1 d . . . P5 P 0.06974(9) 0.27014(18) -0.07195(9) 0.0755(6) Uani 1 1 d . . . F1 F 0.1105(3) 0.3353(7) -0.0897(3) 0.167(3) Uani 1 1 d . . . F2 F 0.0290(2) 0.2074(4) -0.0538(2) 0.1086(16) Uani 1 1 d . . . F3 F 0.0385(3) 0.2276(6) -0.1352(2) 0.146(3) Uani 1 1 d . . . F4 F 0.0214(4) 0.3540(5) -0.0941(3) 0.161(3) Uani 1 1 d . . . F5 F 0.0998(4) 0.3135(7) -0.0081(3) 0.177(3) Uani 1 1 d . . . F6 F 0.1187(3) 0.1919(7) -0.0474(4) 0.186(4) Uani 1 1 d . . . P6 P 0.5000 0.5894(2) 0.2500 0.0741(8) Uani 1 2 d S . . F7 F 0.5236(3) 0.6687(7) 0.2971(4) 0.220(5) Uani 1 1 d . . . F8 F 0.4765(3) 0.5102(6) 0.2020(4) 0.184(4) Uani 1 1 d . . . F9 F 0.56301(18) 0.5908(4) 0.2490(2) 0.0959(15) Uani 1 1 d . . . P7 P 0.0000 1.1018(5) 0.2500 0.273(6) Uani 1 2 d S . . F10 F 0.0470(6) 1.0937(18) 0.2361(10) 0.386(14) Uani 1 1 d . . . F11 F 0.0253(13) 1.1745(9) 0.3008(12) 0.43(2) Uani 1 1 d . . . F12 F 0.0415(6) 1.0267(8) 0.3043(11) 0.382(15) Uani 1 1 d . . . C5 C 0.4829(15) 0.2612(16) 0.1889(11) 0.173(13) Uani 0.50 1 d P . . H5A H 0.5215 0.2825 0.1923 0.207 Uiso 0.50 1 calc PR . . H5B H 0.4625 0.3221 0.1905 0.207 Uiso 0.50 1 calc PR . . Cl3 Cl 0.4432(3) 0.2222(6) 0.1183(3) 0.145(2) Uani 0.50 1 d P . . Cl4 Cl 0.5000 0.2065(8) 0.2500 0.272(4) Uani 1 2 d S . . C6 C 0.0000 0.5969(13) -0.2500 0.202(11) Uani 1 2 d S . . H6A H -0.0336 0.6395 -0.2550 0.242 Uiso 0.50 1 calc PR . . H6B H 0.0336 0.6395 -0.2450 0.242 Uiso 0.50 1 calc PR . . Cl5 Cl 0.02209(17) 0.5218(3) -0.1869(2) 0.1750(15) Uani 1 1 d . . . C7 C -0.082(2) 1.125(4) 0.102(2) 0.18(2) Uani 0.30 1 d P . . Cl6 Cl -0.1179(5) 1.0300(10) 0.0603(5) 0.155(4) Uani 0.30 1 d P . . Cl7 Cl -0.0812(9) 1.206(2) 0.0603(12) 0.172(12) Uani 0.15 1 d P . . Cl7A Cl -0.1124(17) 1.228(4) 0.0933(15) 0.226(16) Uani 0.15 1 d P . . O1 O 0.4755(4) 1.0466(12) 0.5132(4) 0.257(8) Uani 1 1 d . . . H1 H 0.4719 1.1185 0.5312 0.308 Uiso 1 1 d R . . H2 H 0.4825 1.0815 0.4781 0.308 Uiso 1 1 d 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 Pd1 0.0518(3) 0.0377(3) 0.0415(3) -0.0022(2) 0.0158(2) 0.0034(2) Ru1 0.0521(3) 0.0336(3) 0.0393(3) 0.0028(2) 0.0253(2) 0.0012(2) P1 0.0669(10) 0.0445(10) 0.0366(8) -0.0014(7) 0.0198(7) 0.0041(8) P2 0.0443(8) 0.0365(9) 0.0385(8) -0.0030(7) 0.0179(6) -0.0024(7) P3 0.0507(9) 0.0382(9) 0.0377(8) -0.0007(7) 0.0206(7) -0.0010(7) P4 0.0563(9) 0.0373(9) 0.0420(8) -0.0034(7) 0.0222(7) -0.0024(7) Cl1 0.1146(16) 0.0659(13) 0.0540(11) 0.0015(10) 0.0025(10) 0.0258(12) Cl2 0.0929(12) 0.0431(10) 0.0652(11) -0.0084(8) 0.0339(9) 0.0066(9) C1 0.056(4) 0.052(4) 0.035(3) -0.001(3) 0.017(3) 0.008(3) C2 0.051(3) 0.036(3) 0.038(3) 0.000(3) 0.018(3) 0.005(3) C3 0.054(3) 0.038(3) 0.044(3) -0.003(3) 0.020(3) -0.001(3) C4 0.052(3) 0.038(3) 0.049(3) -0.003(3) 0.020(3) 0.008(3) N1 0.089(4) 0.035(3) 0.040(3) -0.003(2) 0.038(3) -0.008(3) N2 0.058(3) 0.041(3) 0.053(3) -0.004(3) 0.020(3) 0.004(2) N3 0.075(3) 0.032(3) 0.050(3) -0.002(2) 0.033(3) 0.005(3) N4 0.056(3) 0.049(3) 0.047(3) 0.004(3) 0.027(2) 0.006(3) C11 0.084(5) 0.035(4) 0.043(4) 0.001(3) 0.014(3) 0.009(3) C12 0.079(5) 0.074(6) 0.070(5) -0.007(4) 0.016(4) -0.008(4) C13 0.069(5) 0.089(7) 0.083(6) 0.003(5) 0.005(4) -0.013(5) C14 0.104(8) 0.086(7) 0.071(7) -0.014(5) -0.018(6) -0.006(6) C15 0.138(9) 0.099(8) 0.049(5) -0.026(5) 0.004(6) 0.007(7) C16 0.110(6) 0.069(5) 0.048(4) -0.020(4) 0.020(4) 0.007(5) C21 0.098(6) 0.059(5) 0.058(4) 0.005(4) 0.051(4) 0.005(4) C22 0.110(8) 0.145(10) 0.111(7) 0.019(7) 0.082(7) 0.005(7) C23 0.133(10) 0.214(16) 0.196(14) 0.059(13) 0.113(11) 0.019(10) C24 0.220(17) 0.157(13) 0.157(14) 0.026(11) 0.147(14) -0.005(13) C25 0.217(15) 0.112(10) 0.107(9) 0.029(7) 0.098(11) 0.014(11) C26 0.149(8) 0.092(7) 0.079(6) 0.026(5) 0.069(6) 0.018(6) C31 0.051(4) 0.056(4) 0.046(3) -0.012(3) 0.024(3) -0.018(3) C32 0.065(4) 0.062(5) 0.082(5) 0.010(4) 0.033(4) -0.003(4) C33 0.088(7) 0.095(7) 0.127(8) -0.011(6) 0.061(6) -0.035(6) C34 0.051(5) 0.100(8) 0.120(8) -0.021(6) 0.033(5) -0.025(5) C35 0.062(5) 0.131(9) 0.086(6) -0.017(6) 0.012(4) -0.013(5) C36 0.045(4) 0.085(6) 0.064(4) -0.005(4) 0.016(3) -0.006(4) C41 0.048(3) 0.041(3) 0.047(3) 0.002(3) 0.024(3) 0.005(3) C42 0.058(4) 0.057(4) 0.039(3) -0.006(3) 0.019(3) 0.002(3) C43 0.083(5) 0.073(5) 0.048(4) -0.011(4) 0.033(4) 0.000(4) C44 0.117(7) 0.096(7) 0.078(6) -0.011(5) 0.070(6) 0.003(6) C45 0.088(6) 0.090(6) 0.097(6) -0.023(5) 0.065(5) -0.022(5) C46 0.064(4) 0.066(5) 0.066(4) -0.015(4) 0.038(4) -0.009(4) C51 0.062(4) 0.040(4) 0.033(3) -0.004(3) 0.013(3) -0.004(3) C52 0.056(4) 0.054(4) 0.041(3) -0.003(3) 0.015(3) 0.002(3) C53 0.074(5) 0.056(4) 0.046(4) -0.005(3) 0.013(3) 0.008(4) C54 0.059(5) 0.086(6) 0.056(4) -0.014(4) 0.000(3) 0.007(4) C55 0.059(4) 0.082(6) 0.070(5) -0.021(4) 0.014(4) 0.003(4) C56 0.049(4) 0.065(5) 0.050(4) -0.007(3) 0.012(3) 0.007(3) C61 0.068(4) 0.057(4) 0.052(4) -0.015(3) 0.038(3) -0.013(3) C62 0.082(5) 0.071(5) 0.082(5) -0.011(4) 0.055(4) -0.015(4) C63 0.095(6) 0.110(8) 0.121(8) -0.014(7) 0.077(6) -0.022(6) C64 0.133(9) 0.112(8) 0.086(7) -0.010(6) 0.078(6) -0.031(7) C65 0.122(8) 0.090(7) 0.068(5) -0.014(5) 0.058(5) -0.029(6) C66 0.092(5) 0.060(5) 0.045(4) 0.001(3) 0.038(4) -0.005(4) C71 0.080(5) 0.045(4) 0.048(4) 0.001(3) 0.028(4) 0.004(3) C72 0.076(4) 0.068(5) 0.037(3) 0.003(3) 0.028(3) 0.010(4) C73 0.159(8) 0.088(7) 0.073(6) 0.011(5) 0.083(6) 0.012(6) C74 0.271(16) 0.108(9) 0.055(6) -0.021(6) 0.085(8) -0.024(10) C75 0.262(16) 0.121(10) 0.056(6) -0.019(6) 0.069(8) -0.091(10) C76 0.133(7) 0.082(6) 0.042(4) -0.005(4) 0.028(5) -0.027(5) C81 0.058(4) 0.045(4) 0.063(4) 0.005(3) 0.027(3) -0.002(3) C82 0.058(4) 0.075(6) 0.099(6) -0.009(5) 0.034(4) -0.007(4) C83 0.074(6) 0.091(8) 0.182(11) -0.010(7) 0.061(7) -0.015(5) C84 0.077(6) 0.077(7) 0.165(10) -0.014(7) 0.045(6) -0.026(5) C85 0.071(5) 0.052(5) 0.120(7) -0.018(5) 0.028(5) -0.011(4) C86 0.067(4) 0.055(5) 0.073(5) -0.007(4) 0.029(4) -0.008(4) C1A 0.075(5) 0.061(5) 0.059(4) -0.016(3) 0.042(4) -0.020(4) C1B 0.112(6) 0.065(5) 0.074(5) -0.004(4) 0.065(5) -0.014(5) C1C 0.136(8) 0.077(6) 0.069(5) -0.004(5) 0.066(6) -0.032(6) C1D 0.120(7) 0.054(5) 0.065(5) 0.009(4) 0.046(5) -0.010(5) C1E 0.091(5) 0.044(4) 0.046(4) 0.001(3) 0.034(4) -0.004(4) C2A 0.068(5) 0.060(5) 0.060(4) -0.006(4) 0.019(4) 0.004(4) C2B 0.074(5) 0.072(6) 0.072(5) 0.010(5) 0.017(4) 0.017(4) C2C 0.089(6) 0.069(6) 0.074(5) 0.013(5) 0.010(5) 0.020(5) C2D 0.097(6) 0.068(5) 0.065(5) 0.016(4) 0.024(4) 0.006(5) C2E 0.092(5) 0.036(4) 0.033(3) 0.001(3) 0.017(3) 0.005(3) C3A 0.089(5) 0.044(4) 0.057(4) -0.002(3) 0.044(4) -0.002(4) C3B 0.134(7) 0.041(4) 0.078(5) -0.011(4) 0.059(5) -0.012(4) C3C 0.146(8) 0.069(6) 0.074(5) -0.019(5) 0.067(6) 0.004(6) C3D 0.113(6) 0.059(5) 0.081(5) -0.006(4) 0.066(5) 0.005(5) C3E 0.061(4) 0.063(5) 0.057(4) 0.002(3) 0.037(3) 0.005(3) C4A 0.056(4) 0.043(4) 0.059(4) 0.004(3) 0.029(3) 0.002(3) C4B 0.069(4) 0.060(5) 0.074(5) -0.004(4) 0.034(4) -0.011(4) C4C 0.070(5) 0.115(8) 0.091(6) -0.002(5) 0.053(5) -0.011(5) C4D 0.075(5) 0.073(5) 0.088(5) 0.002(4) 0.056(4) 0.001(4) C4E 0.062(4) 0.061(4) 0.048(4) 0.004(3) 0.033(3) 0.008(3) P5 0.0746(13) 0.0884(16) 0.0543(11) 0.0025(11) 0.0229(10) -0.0140(12) F1 0.135(5) 0.220(8) 0.133(5) 0.047(5) 0.053(4) -0.061(5) F2 0.127(4) 0.099(4) 0.115(4) -0.008(3) 0.069(3) -0.035(3) F3 0.144(5) 0.216(8) 0.081(4) -0.038(4) 0.054(3) -0.042(5) F4 0.203(7) 0.128(6) 0.163(6) 0.055(5) 0.095(6) 0.065(5) F5 0.211(7) 0.207(8) 0.078(4) -0.047(5) 0.040(4) -0.109(6) F6 0.143(6) 0.207(8) 0.220(8) 0.096(7) 0.094(6) 0.092(6) P6 0.0568(16) 0.0593(18) 0.105(2) 0.000 0.0367(16) 0.000 F7 0.107(5) 0.257(10) 0.320(10) -0.189(9) 0.122(6) -0.079(5) F8 0.127(5) 0.215(8) 0.246(8) -0.139(7) 0.117(5) -0.067(5) F9 0.062(3) 0.100(4) 0.129(4) 0.016(3) 0.047(3) 0.011(2) P7 0.212(7) 0.077(4) 0.65(2) 0.000 0.297(12) 0.000 F10 0.307(15) 0.113(8) 0.94(5) 0.118(15) 0.46(2) 0.110(9) F11 0.317(15) 0.123(8) 0.93(5) 0.128(15) 0.36(2) 0.100(9) F12 0.313(15) 0.125(8) 0.83(5) 0.127(15) 0.37(2) 0.121(9) C5 0.32(4) 0.073(15) 0.14(2) 0.059(16) 0.13(3) 0.09(2) Cl3 0.106(4) 0.152(6) 0.154(6) 0.038(5) 0.043(4) 0.021(4) Cl4 0.362(12) 0.279(11) 0.251(9) 0.000 0.208(9) 0.000 C6 0.28(3) 0.073(12) 0.161(19) 0.000 0.024(18) 0.000 Cl5 0.157(3) 0.160(4) 0.206(4) 0.021(3) 0.084(3) -0.018(3) C7 0.20(5) 0.11(3) 0.19(5) 0.12(4) 0.06(4) 0.06(3) Cl6 0.149(9) 0.146(11) 0.150(10) -0.024(8) 0.055(8) 0.018(8) Cl7 0.100(14) 0.23(3) 0.143(19) 0.07(2) 0.027(13) -0.032(16) Cl7A 0.21(3) 0.29(5) 0.18(3) 0.03(3) 0.09(3) -0.03(3) O1 0.163(9) 0.42(2) 0.142(8) 0.043(11) 0.038(6) -0.158(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 Pd1 P1 2.2207(17) . ? Pd1 P2 2.2238(17) . ? Pd1 Cl2 2.3188(17) . ? Pd1 Cl1 2.346(2) . ? Ru1 N4 2.088(5) . ? Ru1 N1 2.114(5) . ? Ru1 N3 2.121(5) . ? Ru1 N2 2.148(5) . ? Ru1 P3 2.3195(16) . ? Ru1 P4 2.3199(19) . ? P1 C21 1.784(7) . ? P1 C11 1.810(7) . ? P1 C1 1.869(6) . ? P2 C41 1.797(6) . ? P2 C31 1.826(6) . ? P2 C2 1.873(6) . ? P3 C51 1.841(6) . ? P3 C61 1.847(6) . ? P3 C3 1.879(6) . ? P4 C81 1.821(7) . ? P4 C4 1.862(6) . ? P4 C71 1.863(7) . ? C1 C2 1.534(8) . ? C1 C4 1.582(9) . ? C1 H1A 0.9900 . ? C2 C3 1.551(8) . ? C2 H2A 0.9900 . ? C3 C4 1.541(8) . ? C3 H3A 0.9900 . ? C4 H4A 0.9900 . ? N1 C1E 1.345(8) . ? N1 C1A 1.364(8) . ? N2 C2A 1.332(8) . ? N2 C2E 1.382(8) . ? N3 C3A 1.327(8) . ? N3 C3E 1.340(8) . ? N4 C4A 1.361(8) . ? N4 C4E 1.362(8) . ? C11 C12 1.379(10) . ? C11 C16 1.387(10) . ? C12 C13 1.383(11) . ? C12 H12A 0.9400 . ? C13 C14 1.343(14) . ? C13 H13A 0.9400 . ? C14 C15 1.366(14) . ? C14 H14A 0.9400 . ? C15 C16 1.366(13) . ? C15 H15A 0.9400 . ? C16 H16A 0.9400 . ? C21 C22 1.365(12) . ? C21 C26 1.371(11) . ? C22 C23 1.391(14) . ? C22 H22A 0.9400 . ? C23 C24 1.378(18) . ? C23 H23A 0.9400 . ? C24 C25 1.317(18) . ? C24 H24A 0.9400 . ? C25 C26 1.373(15) . ? C25 H25A 0.9400 . ? C26 H26A 0.9400 . ? C31 C32 1.353(9) . ? C31 C36 1.376(9) . ? C32 C33 1.400(10) . ? C32 H32A 0.9400 . ? C33 C34 1.330(13) . ? C33 H33A 0.9400 . ? C34 C35 1.358(13) . ? C34 H34A 0.9400 . ? C35 C36 1.398(11) . ? C35 H35A 0.9400 . ? C36 H36A 0.9400 . ? C41 C46 1.378(8) . ? C41 C42 1.396(8) . ? C42 C43 1.372(9) . ? C42 H42A 0.9400 . ? C43 C44 1.361(11) . ? C43 H43A 0.9400 . ? C44 C45 1.378(11) . ? C44 H44A 0.9400 . ? C45 C46 1.377(9) . ? C45 H45A 0.9400 . ? C46 H46A 0.9400 . ? C51 C56 1.382(8) . ? C51 C52 1.394(9) . ? C52 C53 1.390(9) . ? C52 H52A 0.9400 . ? C53 C54 1.380(10) . ? C53 H53A 0.9400 . ? C54 C55 1.349(10) . ? C54 H54A 0.9400 . ? C55 C56 1.386(9) . ? C55 H55A 0.9400 . ? C56 H56A 0.9400 . ? C61 C66 1.376(9) . ? C61 C62 1.402(10) . ? C62 C63 1.390(11) . ? C62 H62A 0.9400 . ? C63 C64 1.362(13) . ? C63 H63A 0.9400 . ? C64 C65 1.357(13) . ? C64 H64A 0.9400 . ? C65 C66 1.368(10) . ? C65 H65A 0.9400 . ? C66 H66A 0.9400 . ? C71 C76 1.362(10) . ? C71 C72 1.383(9) . ? C72 C73 1.368(9) . ? C72 H72A 0.9400 . ? C73 C74 1.435(15) . ? C73 H73A 0.9400 . ? C74 C75 1.355(17) . ? C74 H74A 0.9400 . ? C75 C76 1.383(12) . ? C75 H75A 0.9400 . ? C76 H76A 0.9400 . ? C81 C82 1.369(10) . ? C81 C86 1.406(9) . ? C82 C83 1.371(11) . ? C82 H82A 0.9400 . ? C83 C84 1.389(13) . ? C83 H83A 0.9400 . ? C84 C85 1.351(12) . ? C84 H84A 0.9400 . ? C85 C86 1.367(10) . ? C85 H85A 0.9400 . ? C86 H86A 0.9400 . ? C1A C1B 1.371(10) . ? C1A H1AA 0.9400 . ? C1B C1C 1.376(12) . ? C1B H1BA 0.9400 . ? C1C C1D 1.359(12) . ? C1C H1CA 0.9400 . ? C1D C1E 1.429(10) . ? C1D H1DA 0.9400 . ? C1E C2E 1.428(10) . ? C2A C2B 1.402(10) . ? C2A H2AA 0.9400 . ? C2B C2C 1.342(12) . ? C2B H2BA 0.9400 . ? C2C C2D 1.368(12) . ? C2C H2CA 0.9400 . ? C2D C2E 1.409(10) . ? C2D H2DA 0.9400 . ? C3A C3B 1.390(10) . ? C3A H3AA 0.9400 . ? C3B C3C 1.357(11) . ? C3B H3BA 0.9400 . ? C3C C3D 1.383(11) . ? C3C H3CA 0.9400 . ? C3D C3E 1.379(9) . ? C3D H3DA 0.9400 . ? C3E C4E 1.466(9) . ? C4A C4B 1.358(9) . ? C4A H4AA 0.9400 . ? C4B C4C 1.409(11) . ? C4B H4BA 0.9400 . ? C4C C4D 1.378(11) . ? C4C H4CA 0.9400 . ? C4D C4E 1.388(9) . ? C4D H4DA 0.9400 . ? P5 F6 1.517(7) . ? P5 F3 1.533(6) . ? P5 F5 1.549(6) . ? P5 F4 1.561(7) . ? P5 F2 1.562(5) . ? P5 F1 1.575(6) . ? P6 F7 1.507(7) . ? P6 F7 1.507(7) 2_655 ? P6 F8 1.518(6) . ? P6 F8 1.518(6) 2_655 ? P6 F9 1.603(4) 2_655 ? P6 F9 1.603(4) . ? P7 F10 1.394(15) 2 ? P7 F10 1.394(15) . ? P7 F11 1.506(18) 2 ? P7 F11 1.506(18) . ? P7 F12 1.633(17) 2 ? P7 F12 1.633(17) . ? C5 Cl4 1.59(2) . ? C5 Cl3 1.68(3) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? Cl4 C5 1.59(2) 2_655 ? C6 Cl5 1.756(11) 2_554 ? C6 Cl5 1.756(11) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C7 Cl7 1.53(4) . ? C7 Cl7A 1.54(6) . ? C7 Cl6 1.65(6) . ? Cl7 Cl7A 1.43(4) . ? O1 H1 1.0962 . ? O1 H2 1.0971 . ? 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 P1 Pd1 P2 87.82(6) . . ? P1 Pd1 Cl2 174.27(7) . . ? P2 Pd1 Cl2 88.98(6) . . ? P1 Pd1 Cl1 91.25(7) . . ? P2 Pd1 Cl1 175.53(8) . . ? Cl2 Pd1 Cl1 91.56(7) . . ? N4 Ru1 N1 163.1(2) . . ? N4 Ru1 N3 77.8(2) . . ? N1 Ru1 N3 93.82(19) . . ? N4 Ru1 N2 87.3(2) . . ? N1 Ru1 N2 77.2(2) . . ? N3 Ru1 N2 84.11(19) . . ? N4 Ru1 P3 101.89(15) . . ? N1 Ru1 P3 87.89(14) . . ? N3 Ru1 P3 174.44(14) . . ? N2 Ru1 P3 101.43(14) . . ? N4 Ru1 P4 91.41(14) . . ? N1 Ru1 P4 103.46(16) . . ? N3 Ru1 P4 90.45(14) . . ? N2 Ru1 P4 174.56(14) . . ? P3 Ru1 P4 84.01(6) . . ? C21 P1 C11 107.9(4) . . ? C21 P1 C1 106.3(3) . . ? C11 P1 C1 107.1(3) . . ? C21 P1 Pd1 107.9(3) . . ? C11 P1 Pd1 116.8(2) . . ? C1 P1 Pd1 110.36(19) . . ? C41 P2 C31 108.6(3) . . ? C41 P2 C2 109.3(3) . . ? C31 P2 C2 101.2(3) . . ? C41 P2 Pd1 114.66(19) . . ? C31 P2 Pd1 111.8(2) . . ? C2 P2 Pd1 110.44(18) . . ? C51 P3 C61 97.2(3) . . ? C51 P3 C3 104.1(3) . . ? C61 P3 C3 103.8(3) . . ? C51 P3 Ru1 123.5(2) . . ? C61 P3 Ru1 115.0(2) . . ? C3 P3 Ru1 110.80(19) . . ? C81 P4 C4 103.9(3) . . ? C81 P4 C71 102.0(3) . . ? C4 P4 C71 106.3(3) . . ? C81 P4 Ru1 116.4(2) . . ? C4 P4 Ru1 110.43(19) . . ? C71 P4 Ru1 116.6(2) . . ? C2 C1 C4 90.3(4) . . ? C2 C1 P1 114.9(4) . . ? C4 C1 P1 116.2(4) . . ? C2 C1 H1A 111.3 . . ? C4 C1 H1A 111.3 . . ? P1 C1 H1A 111.3 . . ? C1 C2 C3 89.8(4) . . ? C1 C2 P2 113.9(4) . . ? C3 C2 P2 121.9(4) . . ? C1 C2 H2A 109.8 . . ? C3 C2 H2A 109.8 . . ? P2 C2 H2A 109.8 . . ? C4 C3 C2 91.2(4) . . ? C4 C3 P3 114.2(4) . . ? C2 C3 P3 115.2(4) . . ? C4 C3 H3A 111.6 . . ? C2 C3 H3A 111.6 . . ? P3 C3 H3A 111.6 . . ? C3 C4 C1 88.5(4) . . ? C3 C4 P4 115.1(4) . . ? C1 C4 P4 116.3(4) . . ? C3 C4 H4A 111.7 . . ? C1 C4 H4A 111.7 . . ? P4 C4 H4A 111.7 . . ? C1E N1 C1A 117.2(6) . . ? C1E N1 Ru1 115.2(5) . . ? C1A N1 Ru1 127.5(5) . . ? C2A N2 C2E 119.1(6) . . ? C2A N2 Ru1 126.7(5) . . ? C2E N2 Ru1 113.3(4) . . ? C3A N3 C3E 118.8(5) . . ? C3A N3 Ru1 125.4(4) . . ? C3E N3 Ru1 115.5(4) . . ? C4A N4 C4E 117.8(5) . . ? C4A N4 Ru1 127.0(4) . . ? C4E N4 Ru1 114.7(4) . . ? C12 C11 C16 119.8(7) . . ? C12 C11 P1 117.7(5) . . ? C16 C11 P1 122.5(7) . . ? C11 C12 C13 119.3(8) . . ? C11 C12 H12A 120.3 . . ? C13 C12 H12A 120.3 . . ? C14 C13 C12 121.0(10) . . ? C14 C13 H13A 119.5 . . ? C12 C13 H13A 119.5 . . ? C13 C14 C15 119.5(9) . . ? C13 C14 H14A 120.3 . . ? C15 C14 H14A 120.3 . . ? C16 C15 C14 121.6(9) . . ? C16 C15 H15A 119.2 . . ? C14 C15 H15A 119.2 . . ? C15 C16 C11 118.7(9) . . ? C15 C16 H16A 120.6 . . ? C11 C16 H16A 120.6 . . ? C22 C21 C26 117.8(8) . . ? C22 C21 P1 120.6(6) . . ? C26 C21 P1 121.3(7) . . ? C21 C22 C23 119.4(10) . . ? C21 C22 H22A 120.3 . . ? C23 C22 H22A 120.3 . . ? C24 C23 C22 120.5(13) . . ? C24 C23 H23A 119.8 . . ? C22 C23 H23A 119.8 . . ? C25 C24 C23 120.2(13) . . ? C25 C24 H24A 119.9 . . ? C23 C24 H24A 119.9 . . ? C24 C25 C26 119.5(12) . . ? C24 C25 H25A 120.2 . . ? C26 C25 H25A 120.2 . . ? C21 C26 C25 122.6(11) . . ? C21 C26 H26A 118.7 . . ? C25 C26 H26A 118.7 . . ? C32 C31 C36 119.7(6) . . ? C32 C31 P2 120.2(5) . . ? C36 C31 P2 120.0(5) . . ? C31 C32 C33 119.8(8) . . ? C31 C32 H32A 120.1 . . ? C33 C32 H32A 120.1 . . ? C34 C33 C32 121.9(9) . . ? C34 C33 H33A 119.1 . . ? C32 C33 H33A 119.1 . . ? C33 C34 C35 117.8(8) . . ? C33 C34 H34A 121.1 . . ? C35 C34 H34A 121.1 . . ? C34 C35 C36 122.6(9) . . ? C34 C35 H35A 118.7 . . ? C36 C35 H35A 118.7 . . ? C31 C36 C35 118.0(8) . . ? C31 C36 H36A 121.0 . . ? C35 C36 H36A 121.0 . . ? C46 C41 C42 119.5(6) . . ? C46 C41 P2 118.6(5) . . ? C42 C41 P2 121.9(5) . . ? C43 C42 C41 120.4(6) . . ? C43 C42 H42A 119.8 . . ? C41 C42 H42A 119.8 . . ? C44 C43 C42 119.1(7) . . ? C44 C43 H43A 120.5 . . ? C42 C43 H43A 120.5 . . ? C43 C44 C45 121.7(7) . . ? C43 C44 H44A 119.2 . . ? C45 C44 H44A 119.2 . . ? C46 C45 C44 119.4(7) . . ? C46 C45 H45A 120.3 . . ? C44 C45 H45A 120.3 . . ? C45 C46 C41 119.9(7) . . ? C45 C46 H46A 120.1 . . ? C41 C46 H46A 120.1 . . ? C56 C51 C52 119.2(6) . . ? C56 C51 P3 122.0(5) . . ? C52 C51 P3 118.7(5) . . ? C53 C52 C51 120.0(6) . . ? C53 C52 H52A 120.0 . . ? C51 C52 H52A 120.0 . . ? C54 C53 C52 119.1(7) . . ? C54 C53 H53A 120.4 . . ? C52 C53 H53A 120.4 . . ? C55 C54 C53 121.3(7) . . ? C55 C54 H54A 119.3 . . ? C53 C54 H54A 119.3 . . ? C54 C55 C56 120.1(7) . . ? C54 C55 H55A 119.9 . . ? C56 C55 H55A 119.9 . . ? C51 C56 C55 120.2(6) . . ? C51 C56 H56A 119.9 . . ? C55 C56 H56A 119.9 . . ? C66 C61 C62 119.6(6) . . ? C66 C61 P3 117.3(5) . . ? C62 C61 P3 123.1(5) . . ? C63 C62 C61 118.1(8) . . ? C63 C62 H62A 121.0 . . ? C61 C62 H62A 121.0 . . ? C64 C63 C62 121.4(9) . . ? C64 C63 H63A 119.3 . . ? C62 C63 H63A 119.3 . . ? C65 C64 C63 119.7(8) . . ? C65 C64 H64A 120.1 . . ? C63 C64 H64A 120.1 . . ? C64 C65 C66 121.0(9) . . ? C64 C65 H65A 119.5 . . ? C66 C65 H65A 119.5 . . ? C65 C66 C61 120.3(8) . . ? C65 C66 H66A 119.9 . . ? C61 C66 H66A 119.9 . . ? C76 C71 C72 117.7(7) . . ? C76 C71 P4 120.6(6) . . ? C72 C71 P4 121.7(5) . . ? C73 C72 C71 122.9(7) . . ? C73 C72 H72A 118.6 . . ? C71 C72 H72A 118.6 . . ? C72 C73 C74 116.0(9) . . ? C72 C73 H73A 122.0 . . ? C74 C73 H73A 122.0 . . ? C75 C74 C73 122.7(9) . . ? C75 C74 H74A 118.6 . . ? C73 C74 H74A 118.6 . . ? C74 C75 C76 117.1(10) . . ? C74 C75 H75A 121.5 . . ? C76 C75 H75A 121.5 . . ? C71 C76 C75 123.4(10) . . ? C71 C76 H76A 118.3 . . ? C75 C76 H76A 118.3 . . ? C82 C81 C86 117.4(7) . . ? C82 C81 P4 126.2(6) . . ? C86 C81 P4 116.2(5) . . ? C81 C82 C83 121.6(8) . . ? C81 C82 H82A 119.2 . . ? C83 C82 H82A 119.2 . . ? C82 C83 C84 119.6(9) . . ? C82 C83 H83A 120.2 . . ? C84 C83 H83A 120.2 . . ? C85 C84 C83 120.1(8) . . ? C85 C84 H84A 119.9 . . ? C83 C84 H84A 119.9 . . ? C84 C85 C86 120.1(8) . . ? C84 C85 H85A 119.9 . . ? C86 C85 H85A 119.9 . . ? C85 C86 C81 121.2(7) . . ? C85 C86 H86A 119.4 . . ? C81 C86 H86A 119.4 . . ? N1 C1A C1B 124.6(7) . . ? N1 C1A H1AA 117.7 . . ? C1B C1A H1AA 117.7 . . ? C1A C1B C1C 116.6(8) . . ? C1A C1B H1BA 121.7 . . ? C1C C1B H1BA 121.7 . . ? C1D C1C C1B 122.2(8) . . ? C1D C1C H1CA 118.9 . . ? C1B C1C H1CA 118.9 . . ? C1C C1D C1E 117.7(8) . . ? C1C C1D H1DA 121.1 . . ? C1E C1D H1DA 121.1 . . ? N1 C1E C2E 117.6(6) . . ? N1 C1E C1D 121.5(7) . . ? C2E C1E C1D 120.8(7) . . ? N2 C2A C2B 122.7(8) . . ? N2 C2A H2AA 118.6 . . ? C2B C2A H2AA 118.6 . . ? C2C C2B C2A 117.7(8) . . ? C2C C2B H2BA 121.1 . . ? C2A C2B H2BA 121.1 . . ? C2B C2C C2D 122.2(8) . . ? C2B C2C H2CA 118.9 . . ? C2D C2C H2CA 118.9 . . ? C2C C2D C2E 118.7(8) . . ? C2C C2D H2DA 120.7 . . ? C2E C2D H2DA 120.7 . . ? N2 C2E C2D 119.5(7) . . ? N2 C2E C1E 115.9(6) . . ? C2D C2E C1E 124.5(7) . . ? N3 C3A C3B 122.5(7) . . ? N3 C3A H3AA 118.8 . . ? C3B C3A H3AA 118.8 . . ? C3C C3B C3A 117.7(7) . . ? C3C C3B H3BA 121.1 . . ? C3A C3B H3BA 121.1 . . ? C3B C3C C3D 121.2(7) . . ? C3B C3C H3CA 119.4 . . ? C3D C3C H3CA 119.4 . . ? C3E C3D C3C 117.4(7) . . ? C3E C3D H3DA 121.3 . . ? C3C C3D H3DA 121.3 . . ? N3 C3E C3D 122.5(7) . . ? N3 C3E C4E 114.7(6) . . ? C3D C3E C4E 122.9(6) . . ? C4B C4A N4 124.2(6) . . ? C4B C4A H4AA 117.9 . . ? N4 C4A H4AA 117.9 . . ? C4A C4B C4C 118.0(7) . . ? C4A C4B H4BA 121.0 . . ? C4C C4B H4BA 121.0 . . ? C4D C4C C4B 118.4(7) . . ? C4D C4C H4CA 120.8 . . ? C4B C4C H4CA 120.8 . . ? C4C C4D C4E 120.9(7) . . ? C4C C4D H4DA 119.5 . . ? C4E C4D H4DA 119.5 . . ? N4 C4E C4D 120.5(7) . . ? N4 C4E C3E 116.5(5) . . ? C4D C4E C3E 122.8(6) . . ? F6 P5 F3 94.9(5) . . ? F6 P5 F5 86.1(5) . . ? F3 P5 F5 178.5(4) . . ? F6 P5 F4 176.9(5) . . ? F3 P5 F4 88.1(4) . . ? F5 P5 F4 90.9(5) . . ? F6 P5 F2 91.2(4) . . ? F3 P5 F2 91.4(3) . . ? F5 P5 F2 87.5(3) . . ? F4 P5 F2 89.4(4) . . ? F6 P5 F1 89.6(4) . . ? F3 P5 F1 89.3(4) . . ? F5 P5 F1 91.7(4) . . ? F4 P5 F1 89.7(4) . . ? F2 P5 F1 178.9(4) . . ? F7 P6 F7 89.4(9) . 2_655 ? F7 P6 F8 179.2(6) . . ? F7 P6 F8 90.1(6) 2_655 . ? F7 P6 F8 90.1(6) . 2_655 ? F7 P6 F8 179.2(6) 2_655 2_655 ? F8 P6 F8 90.5(8) . 2_655 ? F7 P6 F9 89.9(3) . 2_655 ? F7 P6 F9 89.0(3) 2_655 2_655 ? F8 P6 F9 90.6(3) . 2_655 ? F8 P6 F9 90.4(3) 2_655 2_655 ? F7 P6 F9 89.0(3) . . ? F7 P6 F9 90.0(3) 2_655 . ? F8 P6 F9 90.4(3) . . ? F8 P6 F9 90.6(3) 2_655 . ? F9 P6 F9 178.6(4) 2_655 . ? F10 P7 F10 171(2) 2 . ? F10 P7 F11 101.8(14) 2 2 ? F10 P7 F11 84.1(16) . 2 ? F10 P7 F11 84.1(16) 2 . ? F10 P7 F11 101.8(14) . . ? F11 P7 F11 98.7(17) 2 . ? F10 P7 F12 83.5(9) 2 2 ? F10 P7 F12 91.0(13) . 2 ? F11 P7 F12 80.4(10) 2 2 ? F11 P7 F12 167.1(15) . 2 ? F10 P7 F12 91.0(13) 2 . ? F10 P7 F12 83.4(9) . . ? F11 P7 F12 167.1(15) 2 . ? F11 P7 F12 80.4(10) . . ? F12 P7 F12 103.3(13) 2 . ? Cl4 C5 Cl3 130.8(18) . . ? Cl4 C5 H5A 104.6 . . ? Cl3 C5 H5A 104.6 . . ? Cl4 C5 H5B 104.6 . . ? Cl3 C5 H5B 104.6 . . ? H5A C5 H5B 105.7 . . ? C5 Cl4 C5 124.6(19) . 2_655 ? Cl5 C6 Cl5 109.4(10) 2_554 . ? Cl5 C6 H6A 109.8 2_554 . ? Cl5 C6 H6A 109.8 . . ? Cl5 C6 H6B 109.8 2_554 . ? Cl5 C6 H6B 109.8 . . ? H6A C6 H6B 108.2 . . ? Cl7 C7 Cl7A 55.5(19) . . ? Cl7 C7 Cl6 106(4) . . ? Cl7A C7 Cl6 122(4) . . ? Cl7A Cl7 C7 63(3) . . ? Cl7 Cl7A C7 62(3) . . ? H1 O1 H2 92.2 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P2 Pd1 P1 C21 102.5(3) . . . . ? Cl1 Pd1 P1 C21 -73.1(3) . . . . ? P2 Pd1 P1 C11 -135.8(3) . . . . ? Cl1 Pd1 P1 C11 48.6(3) . . . . ? P2 Pd1 P1 C1 -13.2(2) . . . . ? Cl1 Pd1 P1 C1 171.2(2) . . . . ? P1 Pd1 P2 C41 138.3(2) . . . . ? Cl2 Pd1 P2 C41 -46.4(2) . . . . ? P1 Pd1 P2 C31 -97.5(2) . . . . ? Cl2 Pd1 P2 C31 77.7(2) . . . . ? P1 Pd1 P2 C2 14.3(2) . . . . ? Cl2 Pd1 P2 C2 -170.4(2) . . . . ? N4 Ru1 P3 C51 53.3(3) . . . . ? N1 Ru1 P3 C51 -112.8(3) . . . . ? N2 Ru1 P3 C51 -36.3(3) . . . . ? P4 Ru1 P3 C51 143.5(2) . . . . ? N4 Ru1 P3 C61 171.6(3) . . . . ? N1 Ru1 P3 C61 5.5(3) . . . . ? N2 Ru1 P3 C61 82.0(3) . . . . ? P4 Ru1 P3 C61 -98.3(2) . . . . ? N4 Ru1 P3 C3 -71.1(2) . . . . ? N1 Ru1 P3 C3 122.8(3) . . . . ? N2 Ru1 P3 C3 -160.7(3) . . . . ? P4 Ru1 P3 C3 19.0(2) . . . . ? N4 Ru1 P4 C81 -160.9(3) . . . . ? N1 Ru1 P4 C81 10.9(3) . . . . ? N3 Ru1 P4 C81 -83.1(3) . . . . ? P3 Ru1 P4 C81 97.3(3) . . . . ? N4 Ru1 P4 C4 81.0(3) . . . . ? N1 Ru1 P4 C4 -107.2(2) . . . . ? N3 Ru1 P4 C4 158.8(3) . . . . ? P3 Ru1 P4 C4 -20.8(2) . . . . ? N4 Ru1 P4 C71 -40.4(3) . . . . ? N1 Ru1 P4 C71 131.4(3) . . . . ? N3 Ru1 P4 C71 37.4(3) . . . . ? P3 Ru1 P4 C71 -142.2(3) . . . . ? C21 P1 C1 C2 -107.7(5) . . . . ? C11 P1 C1 C2 137.2(5) . . . . ? Pd1 P1 C1 C2 9.1(5) . . . . ? C21 P1 C1 C4 148.7(4) . . . . ? C11 P1 C1 C4 33.6(5) . . . . ? Pd1 P1 C1 C4 -94.5(4) . . . . ? C4 C1 C2 C3 -3.7(4) . . . . ? P1 C1 C2 C3 -122.9(4) . . . . ? C4 C1 C2 P2 121.5(4) . . . . ? P1 C1 C2 P2 2.3(6) . . . . ? C41 P2 C2 C1 -139.7(4) . . . . ? C31 P2 C2 C1 105.9(5) . . . . ? Pd1 P2 C2 C1 -12.6(5) . . . . ? C41 P2 C2 C3 -33.8(5) . . . . ? C31 P2 C2 C3 -148.3(4) . . . . ? Pd1 P2 C2 C3 93.2(4) . . . . ? C1 C2 C3 C4 3.8(4) . . . . ? P2 C2 C3 C4 -114.7(4) . . . . ? C1 C2 C3 P3 -113.8(4) . . . . ? P2 C2 C3 P3 127.8(4) . . . . ? C51 P3 C3 C4 -148.1(4) . . . . ? C61 P3 C3 C4 110.7(5) . . . . ? Ru1 P3 C3 C4 -13.3(5) . . . . ? C51 P3 C3 C2 -44.4(5) . . . . ? C61 P3 C3 C2 -145.6(4) . . . . ? Ru1 P3 C3 C2 90.4(4) . . . . ? C2 C3 C4 C1 -3.7(4) . . . . ? P3 C3 C4 C1 114.8(4) . . . . ? C2 C3 C4 P4 -122.2(4) . . . . ? P3 C3 C4 P4 -3.7(6) . . . . ? C2 C1 C4 C3 3.7(4) . . . . ? P1 C1 C4 C3 121.9(4) . . . . ? C2 C1 C4 P4 121.1(4) . . . . ? P1 C1 C4 P4 -120.7(4) . . . . ? C81 P4 C4 C3 -106.4(5) . . . . ? C71 P4 C4 C3 146.5(5) . . . . ? Ru1 P4 C4 C3 19.1(5) . . . . ? C81 P4 C4 C1 152.1(4) . . . . ? C71 P4 C4 C1 45.0(5) . . . . ? Ru1 P4 C4 C1 -82.4(4) . . . . ? N4 Ru1 N1 C1E -18.3(9) . . . . ? N3 Ru1 N1 C1E -77.7(4) . . . . ? N2 Ru1 N1 C1E 5.4(4) . . . . ? P3 Ru1 N1 C1E 107.6(4) . . . . ? P4 Ru1 N1 C1E -169.1(4) . . . . ? N4 Ru1 N1 C1A 165.4(6) . . . . ? N3 Ru1 N1 C1A 106.0(5) . . . . ? N2 Ru1 N1 C1A -170.9(5) . . . . ? P3 Ru1 N1 C1A -68.7(5) . . . . ? P4 Ru1 N1 C1A 14.6(5) . . . . ? N4 Ru1 N2 C2A -3.3(5) . . . . ? N1 Ru1 N2 C2A -176.6(6) . . . . ? N3 Ru1 N2 C2A -81.3(5) . . . . ? P3 Ru1 N2 C2A 98.3(5) . . . . ? N4 Ru1 N2 C2E 165.3(4) . . . . ? N1 Ru1 N2 C2E -8.0(4) . . . . ? N3 Ru1 N2 C2E 87.3(4) . . . . ? P3 Ru1 N2 C2E -93.2(4) . . . . ? N4 Ru1 N3 C3A 174.5(6) . . . . ? N1 Ru1 N3 C3A -20.3(5) . . . . ? N2 Ru1 N3 C3A -97.0(5) . . . . ? P4 Ru1 N3 C3A 83.2(5) . . . . ? N4 Ru1 N3 C3E 1.1(4) . . . . ? N1 Ru1 N3 C3E 166.2(5) . . . . ? N2 Ru1 N3 C3E 89.5(5) . . . . ? P4 Ru1 N3 C3E -90.3(4) . . . . ? N1 Ru1 N4 C4A 114.7(7) . . . . ? N3 Ru1 N4 C4A 176.2(5) . . . . ? N2 Ru1 N4 C4A 91.6(5) . . . . ? P3 Ru1 N4 C4A -9.5(5) . . . . ? P4 Ru1 N4 C4A -93.6(5) . . . . ? N1 Ru1 N4 C4E -56.9(8) . . . . ? N3 Ru1 N4 C4E 4.6(4) . . . . ? N2 Ru1 N4 C4E -80.0(4) . . . . ? P3 Ru1 N4 C4E 178.9(4) . . . . ? P4 Ru1 N4 C4E 94.8(4) . . . . ? C21 P1 C11 C12 152.5(6) . . . . ? C1 P1 C11 C12 -93.5(6) . . . . ? Pd1 P1 C11 C12 30.8(6) . . . . ? C21 P1 C11 C16 -27.7(7) . . . . ? C1 P1 C11 C16 86.3(6) . . . . ? Pd1 P1 C11 C16 -149.4(5) . . . . ? C16 C11 C12 C13 -1.3(12) . . . . ? P1 C11 C12 C13 178.5(6) . . . . ? C11 C12 C13 C14 1.1(13) . . . . ? C12 C13 C14 C15 1.0(15) . . . . ? C13 C14 C15 C16 -2.9(16) . . . . ? C14 C15 C16 C11 2.6(15) . . . . ? C12 C11 C16 C15 -0.5(12) . . . . ? P1 C11 C16 C15 179.7(7) . . . . ? C11 P1 C21 C22 141.3(8) . . . . ? C1 P1 C21 C22 26.7(8) . . . . ? Pd1 P1 C21 C22 -91.7(8) . . . . ? C11 P1 C21 C26 -45.7(8) . . . . ? C1 P1 C21 C26 -160.3(7) . . . . ? Pd1 P1 C21 C26 81.3(7) . . . . ? C26 C21 C22 C23 0.8(16) . . . . ? P1 C21 C22 C23 174.1(10) . . . . ? C21 C22 C23 C24 -3(2) . . . . ? C22 C23 C24 C25 3(3) . . . . ? C23 C24 C25 C26 -1(2) . . . . ? C22 C21 C26 C25 1.1(15) . . . . ? P1 C21 C26 C25 -172.0(9) . . . . ? C24 C25 C26 C21 -1(2) . . . . ? C41 P2 C31 C32 116.3(6) . . . . ? C2 P2 C31 C32 -128.8(6) . . . . ? Pd1 P2 C31 C32 -11.2(6) . . . . ? C41 P2 C31 C36 -67.1(6) . . . . ? C2 P2 C31 C36 47.9(6) . . . . ? Pd1 P2 C31 C36 165.4(5) . . . . ? C36 C31 C32 C33 -2.2(11) . . . . ? P2 C31 C32 C33 174.4(6) . . . . ? C31 C32 C33 C34 3.9(14) . . . . ? C32 C33 C34 C35 -2.8(15) . . . . ? C33 C34 C35 C36 0.4(15) . . . . ? C32 C31 C36 C35 -0.1(11) . . . . ? P2 C31 C36 C35 -176.8(6) . . . . ? C34 C35 C36 C31 1.1(14) . . . . ? C31 P2 C41 C46 -177.0(5) . . . . ? C2 P2 C41 C46 73.4(6) . . . . ? Pd1 P2 C41 C46 -51.2(6) . . . . ? C31 P2 C41 C42 0.0(6) . . . . ? C2 P2 C41 C42 -109.6(5) . . . . ? Pd1 P2 C41 C42 125.8(5) . . . . ? C46 C41 C42 C43 -3.0(10) . . . . ? P2 C41 C42 C43 -180.0(5) . . . . ? C41 C42 C43 C44 1.0(11) . . . . ? C42 C43 C44 C45 1.3(13) . . . . ? C43 C44 C45 C46 -1.5(14) . . . . ? C44 C45 C46 C41 -0.6(13) . . . . ? C42 C41 C46 C45 2.8(11) . . . . ? P2 C41 C46 C45 179.9(6) . . . . ? C61 P3 C51 C56 -128.6(6) . . . . ? C3 P3 C51 C56 125.1(6) . . . . ? Ru1 P3 C51 C56 -2.2(6) . . . . ? C61 P3 C51 C52 51.0(5) . . . . ? C3 P3 C51 C52 -55.3(5) . . . . ? Ru1 P3 C51 C52 177.4(4) . . . . ? C56 C51 C52 C53 1.4(10) . . . . ? P3 C51 C52 C53 -178.2(5) . . . . ? C51 C52 C53 C54 -1.5(10) . . . . ? C52 C53 C54 C55 1.7(12) . . . . ? C53 C54 C55 C56 -1.6(13) . . . . ? C52 C51 C56 C55 -1.4(10) . . . . ? P3 C51 C56 C55 178.2(6) . . . . ? C54 C55 C56 C51 1.5(12) . . . . ? C51 P3 C61 C66 57.0(6) . . . . ? C3 P3 C61 C66 163.5(5) . . . . ? Ru1 P3 C61 C66 -75.3(5) . . . . ? C51 P3 C61 C62 -124.3(6) . . . . ? C3 P3 C61 C62 -17.8(6) . . . . ? Ru1 P3 C61 C62 103.4(6) . . . . ? C66 C61 C62 C63 -0.3(11) . . . . ? P3 C61 C62 C63 -178.9(6) . . . . ? C61 C62 C63 C64 0.1(13) . . . . ? C62 C63 C64 C65 1.0(15) . . . . ? C63 C64 C65 C66 -1.9(14) . . . . ? C64 C65 C66 C61 1.8(12) . . . . ? C62 C61 C66 C65 -0.6(10) . . . . ? P3 C61 C66 C65 178.1(6) . . . . ? C81 P4 C71 C76 2.9(7) . . . . ? C4 P4 C71 C76 111.4(7) . . . . ? Ru1 P4 C71 C76 -125.0(6) . . . . ? C81 P4 C71 C72 -179.1(6) . . . . ? C4 P4 C71 C72 -70.5(6) . . . . ? Ru1 P4 C71 C72 53.1(6) . . . . ? C76 C71 C72 C73 3.4(11) . . . . ? P4 C71 C72 C73 -174.8(6) . . . . ? C71 C72 C73 C74 -0.9(13) . . . . ? C72 C73 C74 C75 -0.4(17) . . . . ? C73 C74 C75 C76 -1(2) . . . . ? C72 C71 C76 C75 -4.9(14) . . . . ? P4 C71 C76 C75 173.3(9) . . . . ? C74 C75 C76 C71 3.7(18) . . . . ? C4 P4 C81 C82 7.1(7) . . . . ? C71 P4 C81 C82 117.4(7) . . . . ? Ru1 P4 C81 C82 -114.6(6) . . . . ? C4 P4 C81 C86 -179.1(5) . . . . ? C71 P4 C81 C86 -68.8(6) . . . . ? Ru1 P4 C81 C86 59.3(6) . . . . ? C86 C81 C82 C83 -1.7(12) . . . . ? P4 C81 C82 C83 172.0(8) . . . . ? C81 C82 C83 C84 2.1(16) . . . . ? C82 C83 C84 C85 -1.2(18) . . . . ? C83 C84 C85 C86 0.0(16) . . . . ? C84 C85 C86 C81 0.3(13) . . . . ? C82 C81 C86 C85 0.5(11) . . . . ? P4 C81 C86 C85 -173.9(6) . . . . ? C1E N1 C1A C1B 3.0(9) . . . . ? Ru1 N1 C1A C1B 179.2(5) . . . . ? N1 C1A C1B C1C -1.2(11) . . . . ? C1A C1B C1C C1D -2.3(12) . . . . ? C1B C1C C1D C1E 3.7(12) . . . . ? C1A N1 C1E C2E 174.7(6) . . . . ? Ru1 N1 C1E C2E -1.9(7) . . . . ? C1A N1 C1E C1D -1.4(9) . . . . ? Ru1 N1 C1E C1D -178.1(5) . . . . ? C1C C1D C1E N1 -1.7(11) . . . . ? C1C C1D C1E C2E -177.8(7) . . . . ? C2E N2 C2A C2B 0.5(10) . . . . ? Ru1 N2 C2A C2B 168.4(5) . . . . ? N2 C2A C2B C2C -1.8(12) . . . . ? C2A C2B C2C C2D 1.1(13) . . . . ? C2B C2C C2D C2E 0.8(13) . . . . ? C2A N2 C2E C2D 1.5(9) . . . . ? Ru1 N2 C2E C2D -168.0(5) . . . . ? C2A N2 C2E C1E 179.2(6) . . . . ? Ru1 N2 C2E C1E 9.7(7) . . . . ? C2C C2D C2E N2 -2.1(11) . . . . ? C2C C2D C2E C1E -179.6(7) . . . . ? N1 C1E C2E N2 -5.3(8) . . . . ? C1D C1E C2E N2 170.9(6) . . . . ? N1 C1E C2E C2D 172.2(6) . . . . ? C1D C1E C2E C2D -11.6(10) . . . . ? C3E N3 C3A C3B 3.1(10) . . . . ? Ru1 N3 C3A C3B -170.2(6) . . . . ? N3 C3A C3B C3C -2.8(12) . . . . ? C3A C3B C3C C3D 1.1(13) . . . . ? C3B C3C C3D C3E 0.2(13) . . . . ? C3A N3 C3E C3D -1.7(10) . . . . ? Ru1 N3 C3E C3D 172.3(6) . . . . ? C3A N3 C3E C4E 179.9(6) . . . . ? Ru1 N3 C3E C4E -6.1(7) . . . . ? C3C C3D C3E N3 0.1(11) . . . . ? C3C C3D C3E C4E 178.3(7) . . . . ? C4E N4 C4A C4B -3.1(9) . . . . ? Ru1 N4 C4A C4B -174.4(5) . . . . ? N4 C4A C4B C4C 1.1(11) . . . . ? C4A C4B C4C C4D 1.1(12) . . . . ? C4B C4C C4D C4E -1.3(12) . . . . ? C4A N4 C4E C4D 2.8(9) . . . . ? Ru1 N4 C4E C4D 175.2(5) . . . . ? C4A N4 C4E C3E 178.2(5) . . . . ? Ru1 N4 C4E C3E -9.4(7) . . . . ? C4C C4D C4E N4 -0.7(11) . . . . ? C4C C4D C4E C3E -175.8(7) . . . . ? N3 C3E C4E N4 10.3(8) . . . . ? C3D C3E C4E N4 -168.1(6) . . . . ? N3 C3E C4E C4D -174.3(6) . . . . ? C3D C3E C4E C4D 7.3(11) . . . . ? Cl3 C5 Cl4 C5 -157(3) . . . 2_655 ? Cl6 C7 Cl7 Cl7A 118(4) . . . . ? Cl6 C7 Cl7A Cl7 -89(4) . . . . ? _diffrn_reflns_theta_full 26.03 _diffrn_measured_fraction 0.986 _refine_diff_density_max 1.190 _refine_diff_density_min -0.610 _refine_diff_density_rms 0.080 #===END data_4 _database_code_depnum_ccdc_archive 'CCDC 772258' #TrackingRef '- Xray.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic '[Ru(bpy)2(dppcb)NiCl2](PF6)2' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C72 H60 Cl2 N4 Ni P4 Ru, 2(F6 P), 2.7(C H2 Cl2), C O, O' _chemical_formula_sum 'C75.70 H65.40 Cl7.40 F12 N4 Ni O2 P6 Ru' _chemical_formula_weight 1899.03 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_space_group_name_Hall 'C -2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 21.7459(4) _cell_length_b 15.6939(3) _cell_length_c 24.8759(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.379(1) _cell_angle_gamma 90.00 _cell_volume 8487.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 81262 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.486 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3837.6 _exptl_absorpt_coefficient_mu 0.818 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.790 _exptl_absorpt_correction_T_max 0.835 _exptl_absorpt_process_details 'Otwinowski et al, 1997' _diffrn_ambient_temperature 223(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 'Kappa CCD' _diffrn_measurement_method 'phi- and omega-scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _diffrn_reflns_number 24545 _diffrn_reflns_av_R_equivalents 0.0263 _diffrn_reflns_av_sigmaI/netI 0.0422 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 27.49 _reflns_number_total 19492 _reflns_number_gt 15419 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'Denzo and Scalepack' _computing_data_reduction 'Denzo and Scalepack' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V6.1' _computing_publication_material 'SHELXTL-NT V6.1' _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^)+(0.1000P)^2^+3.7000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.143(13) _refine_ls_number_reflns 16732 _refine_ls_number_parameters 977 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0483 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.1379 _refine_ls_wR_factor_gt 0.1145 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.026 _refine_ls_shift/su_mean 0.003 _diffrn_measured_fraction_theta_full 1.00 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 Ni1 Ni 0.02815(2) -0.03636(3) 0.25167(2) 0.03016(12) Uani 1 1 d . . . Ru1 Ru 0.306980(12) 0.174287(18) 0.161351(11) 0.02501(8) Uani 1 1 d . . . P1 P 0.05614(5) 0.09211(7) 0.23846(4) 0.0276(2) Uani 1 1 d . . . P2 P 0.09904(5) -0.07810(6) 0.19940(4) 0.0263(2) Uani 1 1 d . . . P3 P 0.28734(5) 0.03252(6) 0.18161(4) 0.02523(19) Uani 1 1 d . . . P4 P 0.23967(5) 0.20233(7) 0.23052(4) 0.0263(2) Uani 1 1 d . . . Cl1 Cl -0.04902(7) 0.01219(10) 0.29791(6) 0.0572(3) Uani 1 1 d . . . Cl2 Cl -0.00208(6) -0.16771(7) 0.25751(5) 0.0442(3) Uani 1 1 d . . . C1 C 0.13131(18) 0.0966(2) 0.20485(15) 0.0266(7) Uani 1 1 d . . . H1A H 0.1307 0.1386 0.1751 0.032 Uiso 1 1 calc R . . C2 C 0.15563(18) 0.0083(3) 0.18600(15) 0.0268(7) Uani 1 1 d . . . H2A H 0.1652 0.0100 0.1473 0.032 Uiso 1 1 calc R . . C3 C 0.21494(18) 0.0216(2) 0.22089(15) 0.0257(7) Uani 1 1 d . . . H3A H 0.2192 -0.0214 0.2499 0.031 Uiso 1 1 calc R . . C4 C 0.18954(18) 0.1074(2) 0.24162(15) 0.0267(7) Uani 1 1 d . . . H4A H 0.1788 0.1028 0.2800 0.032 Uiso 1 1 calc R . . N1 N 0.39266(16) 0.1589(2) 0.20186(15) 0.0317(7) Uani 1 1 d . . . N2 N 0.36894(19) 0.1604(2) 0.09704(15) 0.0351(8) Uani 1 1 d . . . N3 N 0.31960(16) 0.3067(2) 0.14869(14) 0.0295(7) Uani 1 1 d . . . N4 N 0.23789(16) 0.2026(2) 0.10388(13) 0.0294(7) Uani 1 1 d . . . C11 C 0.0658(2) 0.1594(3) 0.29691(18) 0.0362(9) Uani 1 1 d . . . C12 C 0.0645(2) 0.2470(3) 0.2948(2) 0.0455(11) Uani 1 1 d . . . H12A H 0.0546 0.2749 0.2623 0.055 Uiso 1 1 calc R . . C13 C 0.0776(3) 0.2936(5) 0.3407(3) 0.072(2) Uani 1 1 d . . . H13A H 0.0761 0.3535 0.3395 0.087 Uiso 1 1 calc R . . C14 C 0.0931(4) 0.2526(7) 0.3885(3) 0.091(3) Uani 1 1 d . . . H14A H 0.1017 0.2846 0.4197 0.109 Uiso 1 1 calc R . . C15 C 0.0960(4) 0.1647(6) 0.3904(3) 0.083(3) Uani 1 1 d . . . H15A H 0.1083 0.1372 0.4225 0.100 Uiso 1 1 calc R . . C16 C 0.0809(3) 0.1175(4) 0.3457(2) 0.0546(13) Uani 1 1 d . . . H16A H 0.0807 0.0576 0.3475 0.065 Uiso 1 1 calc R . . C21 C 0.0023(2) 0.1436(3) 0.19163(19) 0.0357(9) Uani 1 1 d . . . C22 C -0.0494(2) 0.1828(3) 0.2100(2) 0.0462(12) Uani 1 1 d . . . H22A H -0.0560 0.1867 0.2471 0.055 Uiso 1 1 calc R . . C23 C -0.0926(3) 0.2173(5) 0.1728(3) 0.0645(17) Uani 1 1 d . . . H23A H -0.1273 0.2463 0.1852 0.077 Uiso 1 1 calc R . . C24 C -0.0842(3) 0.2085(5) 0.1190(3) 0.073(2) Uani 1 1 d . . . H24A H -0.1138 0.2297 0.0943 0.088 Uiso 1 1 calc R . . C25 C -0.0328(3) 0.1691(5) 0.1010(3) 0.0692(19) Uani 1 1 d . . . H25A H -0.0267 0.1642 0.0638 0.083 Uiso 1 1 calc R . . C26 C 0.0106(3) 0.1362(4) 0.1368(2) 0.0505(13) Uani 1 1 d . . . H26A H 0.0457 0.1087 0.1240 0.061 Uiso 1 1 calc R . . C31 C 0.0684(2) -0.0951(3) 0.13126(16) 0.0326(8) Uani 1 1 d . . . C32 C 0.1071(2) -0.1035(4) 0.08802(18) 0.0450(11) Uani 1 1 d . . . H32A H 0.1499 -0.1058 0.0939 0.054 Uiso 1 1 calc R . . C33 C 0.0829(3) -0.1083(5) 0.0369(2) 0.0689(19) Uani 1 1 d . . . H33A H 0.1091 -0.1111 0.0074 0.083 Uiso 1 1 calc R . . C34 C 0.0196(4) -0.1090(5) 0.0287(2) 0.073(2) Uani 1 1 d . . . H34A H 0.0030 -0.1145 -0.0064 0.088 Uiso 1 1 calc R . . C35 C -0.0188(3) -0.1018(6) 0.0709(3) 0.074(2) Uani 1 1 d . . . H35A H -0.0616 -0.1016 0.0648 0.089 Uiso 1 1 calc R . . C36 C 0.0051(3) -0.0948(4) 0.1224(2) 0.0523(14) Uani 1 1 d . . . H36A H -0.0214 -0.0898 0.1516 0.063 Uiso 1 1 calc R . . C41 C 0.1404(2) -0.1735(3) 0.21930(18) 0.0328(9) Uani 1 1 d . . . C42 C 0.1448(2) -0.2442(3) 0.1858(2) 0.0395(10) Uani 1 1 d . . . H42A H 0.1263 -0.2431 0.1513 0.047 Uiso 1 1 calc R . . C43 C 0.1762(3) -0.3159(4) 0.2031(3) 0.0560(14) Uani 1 1 d . . . H43A H 0.1784 -0.3638 0.1806 0.067 Uiso 1 1 calc R . . C44 C 0.2040(4) -0.3170(4) 0.2528(3) 0.0694(19) Uani 1 1 d . . . H44A H 0.2255 -0.3659 0.2643 0.083 Uiso 1 1 calc R . . C45 C 0.2010(3) -0.2478(4) 0.2861(3) 0.0657(17) Uani 1 1 d . . . H45A H 0.2209 -0.2488 0.3201 0.079 Uiso 1 1 calc R . . C46 C 0.1683(3) -0.1764(3) 0.2694(2) 0.0467(12) Uani 1 1 d . . . H46A H 0.1652 -0.1294 0.2926 0.056 Uiso 1 1 calc R . . C51 C 0.2800(2) -0.0511(3) 0.13005(17) 0.0325(8) Uani 1 1 d . . . C52 C 0.2870(2) -0.0331(3) 0.07604(18) 0.0407(10) Uani 1 1 d . . . H52A H 0.2943 0.0233 0.0652 0.049 Uiso 1 1 calc R . . C53 C 0.2834(3) -0.0970(4) 0.0379(2) 0.0528(13) Uani 1 1 d . . . H53A H 0.2889 -0.0843 0.0014 0.063 Uiso 1 1 calc R . . C54 C 0.2716(3) -0.1793(3) 0.0535(2) 0.0503(13) Uani 1 1 d . . . H54A H 0.2679 -0.2225 0.0275 0.060 Uiso 1 1 calc R . . C55 C 0.2651(2) -0.1986(3) 0.1069(2) 0.0425(10) Uani 1 1 d . . . H55A H 0.2575 -0.2552 0.1172 0.051 Uiso 1 1 calc R . . C56 C 0.2697(2) -0.1350(3) 0.14570(18) 0.0338(9) Uani 1 1 d . . . H56A H 0.2657 -0.1485 0.1823 0.041 Uiso 1 1 calc R . . C61 C 0.3445(2) -0.0192(3) 0.22649(17) 0.0310(8) Uani 1 1 d . . . C62 C 0.3980(2) -0.0494(3) 0.2034(2) 0.0395(10) Uani 1 1 d . . . H62A H 0.4034 -0.0448 0.1662 0.047 Uiso 1 1 calc R . . C63 C 0.4438(3) -0.0866(4) 0.2364(3) 0.0559(14) Uani 1 1 d . . . H63A H 0.4804 -0.1064 0.2215 0.067 Uiso 1 1 calc R . . C64 C 0.4351(3) -0.0938(4) 0.2894(3) 0.0629(17) Uani 1 1 d . . . H64A H 0.4656 -0.1203 0.3109 0.075 Uiso 1 1 calc R . . C65 C 0.3836(3) -0.0641(4) 0.3129(3) 0.0583(15) Uani 1 1 d . . . H65A H 0.3794 -0.0688 0.3503 0.070 Uiso 1 1 calc R . . C66 C 0.3369(2) -0.0265(3) 0.2813(2) 0.0428(11) Uani 1 1 d . . . H66A H 0.3008 -0.0064 0.2972 0.051 Uiso 1 1 calc R . . C71 C 0.1875(2) 0.2950(3) 0.21907(18) 0.0347(9) Uani 1 1 d . . . C72 C 0.1905(3) 0.3657(4) 0.2539(3) 0.0566(14) Uani 1 1 d . . . H72A H 0.2167 0.3652 0.2845 0.068 Uiso 1 1 calc R . . C73 C 0.1538(4) 0.4367(4) 0.2420(3) 0.0721(19) Uani 1 1 d . . . H73A H 0.1559 0.4840 0.2651 0.087 Uiso 1 1 calc R . . C74 C 0.1156(3) 0.4399(4) 0.1987(3) 0.0693(18) Uani 1 1 d . . . H74A H 0.0917 0.4889 0.1921 0.083 Uiso 1 1 calc R . . C75 C 0.1115(3) 0.3716(4) 0.1643(3) 0.0551(14) Uani 1 1 d . . . H75A H 0.0847 0.3735 0.1341 0.066 Uiso 1 1 calc R . . C76 C 0.1473(2) 0.2995(3) 0.1745(2) 0.0385(10) Uani 1 1 d . . . H76A H 0.1444 0.2528 0.1509 0.046 Uiso 1 1 calc R . . C81 C 0.2723(2) 0.2272(3) 0.29745(18) 0.0375(9) Uani 1 1 d . . . C82 C 0.3158(2) 0.2927(3) 0.3007(2) 0.0458(11) Uani 1 1 d . . . H82A H 0.3256 0.3221 0.2692 0.055 Uiso 1 1 calc R . . C83 C 0.3448(3) 0.3158(5) 0.3484(3) 0.0647(17) Uani 1 1 d . . . H83A H 0.3738 0.3602 0.3494 0.078 Uiso 1 1 calc R . . C84 C 0.3305(6) 0.2725(7) 0.3944(3) 0.125(5) Uani 1 1 d . . . H84A H 0.3479 0.2888 0.4277 0.150 Uiso 1 1 calc R . . C85 C 0.2902(8) 0.2048(9) 0.3909(3) 0.114(8) Uani 1 1 d . . . H85A H 0.2826 0.1725 0.4218 0.137 Uiso 1 1 calc R . . C86 C 0.2608(5) 0.1836(5) 0.3429(2) 0.092(3) Uani 1 1 d . . . H86A H 0.2326 0.1382 0.3419 0.111 Uiso 1 1 calc R . . C1A C 0.4039(2) 0.1482(3) 0.25467(19) 0.0375(10) Uani 1 1 d . . . H1AA H 0.3706 0.1517 0.2779 0.045 Uiso 1 1 calc R . . C1B C 0.4617(2) 0.1321(3) 0.2769(2) 0.0455(12) Uani 1 1 d . . . H1BA H 0.4669 0.1238 0.3142 0.055 Uiso 1 1 calc R . . C1C C 0.5110(2) 0.1284(3) 0.2442(3) 0.0527(14) Uani 1 1 d . . . H1CA H 0.5508 0.1194 0.2586 0.063 Uiso 1 1 calc R . . C1D C 0.5015(2) 0.1381(3) 0.1901(2) 0.0464(11) Uani 1 1 d . . . H1DA H 0.5348 0.1343 0.1668 0.056 Uiso 1 1 calc R . . C1E C 0.4425(2) 0.1535(3) 0.1691(2) 0.0365(9) Uani 1 1 d . . . C2A C 0.3546(2) 0.1663(3) 0.04405(18) 0.0404(10) Uani 1 1 d . . . H2AA H 0.3128 0.1675 0.0336 0.049 Uiso 1 1 calc R . . C2B C 0.3981(3) 0.1707(4) 0.0039(2) 0.0579(15) Uani 1 1 d . . . H2BA H 0.3861 0.1718 -0.0326 0.069 Uiso 1 1 calc R . . C2C C 0.4589(3) 0.1733(5) 0.0194(3) 0.073(2) Uani 1 1 d . . . H2CA H 0.4894 0.1791 -0.0065 0.088 Uiso 1 1 calc R . . C2D C 0.4750(3) 0.1673(5) 0.0727(3) 0.0619(17) Uani 1 1 d . . . H2DA H 0.5167 0.1674 0.0834 0.074 Uiso 1 1 calc R . . C2E C 0.4291(2) 0.1611(3) 0.1115(2) 0.0401(10) Uani 1 1 d . . . C3A C 0.3594(2) 0.3577(3) 0.17572(19) 0.0365(9) Uani 1 1 d . . . H3AA H 0.3888 0.3326 0.1991 0.044 Uiso 1 1 calc R . . C3B C 0.3589(3) 0.4449(3) 0.1705(2) 0.0487(12) Uani 1 1 d . . . H3BA H 0.3864 0.4787 0.1909 0.058 Uiso 1 1 calc R . . C3C C 0.3176(3) 0.4821(4) 0.1349(3) 0.0622(16) Uani 1 1 d . . . H3CA H 0.3168 0.5415 0.1304 0.075 Uiso 1 1 calc R . . C3D C 0.2772(3) 0.4304(3) 0.1058(3) 0.0581(15) Uani 1 1 d . . . H3DA H 0.2486 0.4547 0.0813 0.070 Uiso 1 1 calc R . . C3E C 0.2791(2) 0.3432(3) 0.11276(19) 0.0378(10) Uani 1 1 d . . . C4A C 0.1984(2) 0.1467(3) 0.08070(16) 0.0326(9) Uani 1 1 d . . . H4AA H 0.1990 0.0901 0.0931 0.039 Uiso 1 1 calc R . . C4B C 0.1571(3) 0.1680(3) 0.0397(2) 0.0442(11) Uani 1 1 d . . . H4BA H 0.1303 0.1270 0.0246 0.053 Uiso 1 1 calc R . . C4C C 0.1562(3) 0.2515(4) 0.0212(2) 0.0545(14) Uani 1 1 d . . . H4CA H 0.1282 0.2685 -0.0060 0.065 Uiso 1 1 calc R . . C4D C 0.1972(3) 0.3089(3) 0.0436(2) 0.0481(12) Uani 1 1 d . . . H4DA H 0.1985 0.3652 0.0308 0.058 Uiso 1 1 calc R . . C4E C 0.2366(2) 0.2831(3) 0.08538(17) 0.0353(9) Uani 1 1 d . . . P5 P 0.15333(7) -0.39795(9) 0.03564(6) 0.0529(3) Uani 1 1 d . . . F1 F 0.1715(3) -0.4913(3) 0.0186(3) 0.123(3) Uani 1 1 d . . . F2 F 0.1915(3) -0.3557(5) -0.0097(2) 0.1128(18) Uani 1 1 d . . . F3 F 0.1132(3) -0.4380(6) 0.0804(3) 0.147(3) Uani 1 1 d . . . F4 F 0.2118(2) -0.3940(3) 0.07455(19) 0.0828(13) Uani 1 1 d . . . F5 F 0.1341(3) -0.3074(3) 0.0542(3) 0.1099(19) Uani 1 1 d . . . F6 F 0.0951(2) -0.4000(3) -0.00411(17) 0.0816(12) Uani 1 1 d . . . P6 P 0.22373(9) -0.05886(16) 0.41184(6) 0.0727(5) Uani 1 1 d . . . F7 F 0.2517(3) -0.0950(5) 0.4662(2) 0.134(3) Uani 1 1 d . . . F8 F 0.2627(3) -0.1256(4) 0.3767(2) 0.1014(15) Uani 1 1 d . . . F9 F 0.1703(3) -0.1258(5) 0.4113(2) 0.133(3) Uani 1 1 d . . . F10 F 0.1959(2) -0.0211(3) 0.35699(16) 0.0917(15) Uani 1 1 d . . . F11 F 0.2821(2) 0.0040(4) 0.40877(18) 0.0951(15) Uani 1 1 d . . . F12 F 0.1871(3) 0.0070(6) 0.4444(2) 0.158(3) Uani 1 1 d . . . C5 C 0.0222(5) -0.1457(8) 0.3990(4) 0.106(3) Uani 1 1 d . . . H5A H -0.0058 -0.1336 0.3685 0.127 Uiso 1 1 calc R . . H5B H 0.0640 -0.1321 0.3879 0.127 Uiso 1 1 calc R . . Cl3 Cl 0.0038(4) -0.0806(4) 0.45100(15) 0.243(3) Uani 1 1 d . . . Cl4 Cl 0.0188(3) -0.2474(3) 0.4126(2) 0.249(4) Uani 1 1 d . . . C6 C 0.4962(7) 0.0548(8) 0.4980(6) 0.128(4) Uani 1 1 d . . . H6A H 0.5153 -0.0005 0.5059 0.154 Uiso 1 1 calc R . . H6B H 0.5288 0.0929 0.4859 0.154 Uiso 1 1 calc R . . Cl5 Cl 0.4445(4) 0.0413(4) 0.4461(3) 0.243(3) Uani 1 1 d . . . Cl6 Cl 0.4689(3) 0.0940(6) 0.5555(3) 0.254(4) Uani 1 1 d . . . C7 C 0.3823(2) 0.4039(3) -0.09905(13) 0.94(15) Uani 0.70 1 d P . . H7A H 0.4260 0.4184 -0.0960 1.130 Uiso 0.70 1 calc PR . . H7B H 0.3600 0.4491 -0.1186 1.130 Uiso 0.70 1 calc PR . . Cl7 Cl 0.3517(2) 0.3838(3) -0.03855(13) 0.154(2) Uani 0.70 1 d PR . . Cl8 Cl 0.3690(2) 0.2932(3) -0.13138(13) 0.479(18) Uani 0.70 1 d PR . . O1 O 0.2523(2) 0.5161(3) 0.35569(13) 0.195(6) Uani 1 1 d R . . C8 C 0.2171(2) 0.4944(3) 0.39518(13) 0.77(8) Uani 1 1 d R . . O2 O 0.1246(2) 0.5693(3) 0.38243(13) 0.311(13) Uani 1 1 d 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 Ni1 0.0265(3) 0.0285(3) 0.0357(2) -0.00067(19) 0.00578(19) -0.0040(2) Ru1 0.02161(14) 0.02307(14) 0.03032(13) 0.00220(11) -0.00005(9) 0.00035(12) P1 0.0229(5) 0.0256(5) 0.0342(5) -0.0006(4) 0.0018(4) 0.0012(4) P2 0.0239(5) 0.0248(5) 0.0301(4) -0.0023(4) 0.0004(4) -0.0029(4) P3 0.0223(5) 0.0223(5) 0.0310(4) -0.0001(3) 0.0007(3) 0.0014(4) P4 0.0240(5) 0.0236(5) 0.0313(5) -0.0019(4) -0.0001(4) -0.0024(4) Cl1 0.0463(7) 0.0495(8) 0.0772(9) -0.0073(6) 0.0313(6) -0.0031(6) Cl2 0.0439(7) 0.0328(6) 0.0563(6) -0.0005(4) 0.0080(5) -0.0133(5) C1 0.0224(18) 0.0243(18) 0.0332(18) -0.0006(14) 0.0044(14) 0.0002(15) C2 0.0216(17) 0.0262(19) 0.0326(18) 0.0027(14) 0.0022(14) -0.0006(15) C3 0.0250(18) 0.0194(17) 0.0327(18) 0.0008(13) 0.0019(14) -0.0038(15) C4 0.0230(18) 0.0265(19) 0.0305(17) 0.0026(14) 0.0015(14) -0.0019(15) N1 0.0199(17) 0.0246(17) 0.050(2) 0.0013(14) -0.0050(14) -0.0012(14) N2 0.032(2) 0.0335(19) 0.0402(19) 0.0009(15) 0.0116(15) 0.0007(16) N3 0.0279(19) 0.0195(15) 0.0413(19) 0.0075(12) 0.0020(13) -0.0015(13) N4 0.0256(17) 0.0270(17) 0.0353(16) 0.0032(13) -0.0021(13) 0.0016(14) C11 0.026(2) 0.044(3) 0.039(2) -0.0080(18) 0.0061(16) 0.0002(18) C12 0.039(3) 0.039(3) 0.059(3) -0.016(2) -0.004(2) -0.001(2) C13 0.056(4) 0.068(4) 0.093(5) -0.046(4) 0.002(3) -0.004(3) C14 0.070(5) 0.138(9) 0.065(4) -0.057(5) 0.002(3) -0.015(5) C15 0.090(6) 0.122(8) 0.036(3) -0.017(3) -0.006(3) 0.001(5) C16 0.067(4) 0.061(4) 0.036(2) 0.005(2) 0.006(2) 0.000(3) C21 0.027(2) 0.031(2) 0.048(2) 0.0006(18) -0.0040(17) 0.0034(18) C22 0.031(2) 0.046(3) 0.062(3) -0.011(2) -0.007(2) 0.009(2) C23 0.044(3) 0.066(4) 0.082(4) -0.012(3) -0.014(3) 0.023(3) C24 0.058(4) 0.084(5) 0.076(4) 0.011(4) -0.023(3) 0.016(4) C25 0.054(4) 0.096(6) 0.057(3) 0.014(3) -0.007(3) 0.010(3) C26 0.041(3) 0.069(4) 0.041(2) 0.005(2) -0.003(2) 0.008(3) C31 0.033(2) 0.034(2) 0.0310(18) 0.0009(15) -0.0062(15) -0.0017(17) C32 0.041(3) 0.056(3) 0.038(2) -0.009(2) 0.0025(19) 0.002(2) C33 0.069(4) 0.100(5) 0.038(3) -0.013(3) 0.008(3) -0.013(4) C34 0.080(5) 0.099(6) 0.039(3) -0.006(3) -0.016(3) -0.010(4) C35 0.048(4) 0.113(6) 0.061(4) -0.005(4) -0.022(3) -0.004(4) C36 0.038(3) 0.081(4) 0.037(2) 0.000(2) -0.0044(19) -0.011(3) C41 0.028(2) 0.027(2) 0.043(2) 0.0022(15) 0.0028(17) -0.0029(16) C42 0.038(3) 0.031(2) 0.050(2) -0.0031(18) 0.0037(19) -0.0039(19) C43 0.059(4) 0.033(3) 0.076(4) 0.006(2) 0.014(3) 0.008(2) C44 0.090(5) 0.039(3) 0.079(4) 0.019(3) -0.014(4) 0.017(3) C45 0.076(4) 0.060(4) 0.061(3) 0.016(3) -0.024(3) 0.003(3) C46 0.061(3) 0.033(2) 0.046(3) 0.0061(18) -0.011(2) -0.009(2) C51 0.026(2) 0.033(2) 0.038(2) -0.0041(16) 0.0005(15) 0.0034(17) C52 0.047(3) 0.040(3) 0.035(2) 0.0000(18) 0.0012(19) 0.005(2) C53 0.075(4) 0.047(3) 0.037(2) -0.007(2) 0.004(2) 0.001(3) C54 0.053(3) 0.047(3) 0.051(3) -0.021(2) 0.002(2) 0.004(2) C55 0.040(3) 0.032(2) 0.056(3) -0.011(2) 0.003(2) 0.003(2) C56 0.027(2) 0.031(2) 0.044(2) -0.0022(16) -0.0004(16) 0.0012(17) C61 0.028(2) 0.0222(18) 0.042(2) 0.0024(16) -0.0029(16) 0.0023(16) C62 0.026(2) 0.034(2) 0.059(3) -0.0043(19) -0.0039(19) 0.0062(18) C63 0.037(3) 0.043(3) 0.088(4) -0.005(3) -0.006(3) 0.011(2) C64 0.051(3) 0.052(3) 0.084(4) 0.025(3) -0.024(3) 0.012(3) C65 0.045(3) 0.070(4) 0.060(3) 0.017(3) -0.014(2) -0.002(3) C66 0.034(2) 0.043(3) 0.051(3) 0.006(2) -0.005(2) 0.004(2) C71 0.032(2) 0.0216(19) 0.050(2) -0.0011(16) 0.0015(18) 0.0007(17) C72 0.054(3) 0.036(3) 0.079(4) -0.019(2) -0.005(3) 0.008(2) C73 0.072(4) 0.041(3) 0.103(5) -0.025(3) -0.002(4) 0.015(3) C74 0.065(4) 0.036(3) 0.108(5) 0.008(3) 0.003(4) 0.022(3) C75 0.047(3) 0.047(3) 0.071(3) 0.012(3) 0.000(3) 0.016(3) C76 0.030(2) 0.033(2) 0.052(3) 0.0071(18) 0.0043(18) 0.0037(18) C81 0.037(2) 0.035(2) 0.041(2) -0.0076(17) -0.0022(17) -0.0047(19) C82 0.045(3) 0.046(3) 0.046(2) -0.010(2) -0.001(2) -0.011(2) C83 0.062(4) 0.071(4) 0.060(3) -0.013(3) -0.014(3) -0.027(3) C84 0.201(12) 0.114(8) 0.057(4) 0.001(4) -0.051(6) -0.076(8) C85 0.180(17) 0.119(11) 0.042(4) 0.024(5) -0.045(6) -0.067(12) C86 0.143(8) 0.093(5) 0.040(3) 0.016(3) -0.029(4) -0.074(5) C1A 0.031(2) 0.034(2) 0.047(2) -0.0020(19) -0.0096(18) -0.0009(19) C1B 0.043(3) 0.037(3) 0.056(3) 0.002(2) -0.021(2) 0.001(2) C1C 0.035(3) 0.039(3) 0.083(4) -0.002(2) -0.022(3) -0.003(2) C1D 0.030(2) 0.041(3) 0.069(3) -0.002(2) 0.000(2) 0.000(2) C1E 0.024(2) 0.0225(19) 0.063(3) -0.0027(18) 0.0012(18) -0.0011(16) C2A 0.038(3) 0.048(3) 0.036(2) 0.0011(18) 0.0073(18) 0.004(2) C2B 0.061(4) 0.071(4) 0.042(3) 0.010(2) 0.015(2) 0.006(3) C2C 0.054(4) 0.094(6) 0.073(4) 0.013(3) 0.029(3) 0.002(3) C2D 0.035(3) 0.089(5) 0.062(3) 0.005(3) 0.018(2) 0.007(3) C2E 0.031(2) 0.030(2) 0.060(3) 0.0037(19) 0.009(2) -0.0022(18) C3A 0.025(2) 0.030(2) 0.054(2) 0.0059(18) -0.0028(18) -0.0058(17) C3B 0.043(3) 0.028(2) 0.074(3) 0.001(2) -0.007(2) -0.006(2) C3C 0.058(3) 0.028(3) 0.100(5) 0.012(3) -0.014(3) -0.006(2) C3D 0.052(3) 0.033(3) 0.089(4) 0.012(3) -0.017(3) -0.001(2) C3E 0.033(2) 0.031(2) 0.049(2) 0.0051(18) 0.0000(18) 0.0019(19) C4A 0.033(2) 0.031(2) 0.0337(19) 0.0005(16) -0.0015(16) -0.0030(18) C4B 0.043(3) 0.048(3) 0.041(2) -0.0018(19) -0.009(2) -0.002(2) C4C 0.059(3) 0.055(3) 0.049(3) 0.004(2) -0.018(2) 0.005(3) C4D 0.057(3) 0.041(3) 0.045(3) 0.011(2) -0.013(2) 0.005(2) C4E 0.034(2) 0.032(2) 0.039(2) 0.0106(16) -0.0047(17) -0.0002(18) P5 0.0569(9) 0.0373(7) 0.0642(8) 0.0002(6) -0.0083(7) 0.0071(6) F1 0.162(5) 0.057(3) 0.146(5) -0.037(3) -0.090(4) 0.051(3) F2 0.092(4) 0.145(5) 0.102(4) 0.040(4) 0.017(3) -0.004(4) F3 0.136(6) 0.188(7) 0.116(4) 0.079(5) -0.009(4) -0.039(5) F4 0.080(3) 0.060(2) 0.106(3) -0.016(2) -0.037(2) 0.015(2) F5 0.118(4) 0.073(3) 0.137(4) -0.039(3) -0.027(4) 0.045(3) F6 0.077(3) 0.078(3) 0.088(3) 0.014(2) -0.027(2) 0.000(2) P6 0.0661(10) 0.1152(16) 0.0363(7) 0.0086(8) -0.0071(6) -0.0232(10) F7 0.102(4) 0.230(8) 0.067(3) 0.066(4) -0.031(3) -0.046(4) F8 0.104(4) 0.095(4) 0.104(3) -0.011(3) -0.009(3) 0.001(3) F9 0.092(4) 0.209(7) 0.098(4) 0.049(4) -0.019(3) -0.072(4) F10 0.126(4) 0.092(3) 0.056(2) -0.007(2) -0.029(2) 0.011(3) F11 0.095(3) 0.122(4) 0.069(2) -0.009(2) 0.001(2) -0.039(3) F12 0.109(5) 0.269(10) 0.094(4) -0.076(5) -0.004(3) 0.057(6) C5 0.101(7) 0.137(9) 0.079(5) 0.026(5) -0.020(5) -0.019(6) Cl3 0.395(9) 0.248(6) 0.087(2) -0.017(3) 0.019(3) 0.086(6) Cl4 0.346(8) 0.132(3) 0.258(6) 0.079(3) -0.208(6) -0.079(4) C6 0.137(10) 0.092(8) 0.157(11) 0.005(7) 0.022(8) -0.011(7) Cl5 0.314(7) 0.169(4) 0.239(6) 0.059(4) -0.152(6) -0.084(5) Cl6 0.199(5) 0.355(10) 0.206(5) -0.108(6) 0.004(4) 0.078(6) C7 0.82(17) 1.9(3) 0.14(3) 0.33(9) -0.22(6) -1.0(2) Cl7 0.159(5) 0.200(6) 0.102(3) 0.046(3) -0.009(3) -0.005(4) Cl8 1.09(5) 0.162(8) 0.196(9) 0.003(6) 0.233(18) -0.173(17) O1 0.376(18) 0.103(6) 0.101(5) -0.025(4) -0.108(8) 0.071(8) C8 0.51(8) 0.49(8) 1.3(2) -0.07(10) -0.64(12) -0.11(6) O2 0.54(3) 0.280(18) 0.118(8) 0.062(10) 0.124(14) 0.21(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 Ni1 P1 2.1338(12) . ? Ni1 P2 2.1430(13) . ? Ni1 Cl2 2.1696(13) . ? Ni1 Cl1 2.1939(15) . ? Ru1 N4 2.096(3) . ? Ru1 N1 2.111(3) . ? Ru1 N3 2.120(3) . ? Ru1 N2 2.127(4) . ? Ru1 P3 2.3231(11) . ? Ru1 P4 2.3277(12) . ? P1 C11 1.806(4) . ? P1 C21 1.821(4) . ? P1 C1 1.855(4) . ? P2 C41 1.810(4) . ? P2 C31 1.826(4) . ? P2 C2 1.866(4) . ? P3 C51 1.839(4) . ? P3 C61 1.839(4) . ? P3 C3 1.881(4) . ? P4 C81 1.837(4) . ? P4 C71 1.862(5) . ? P4 C4 1.871(4) . ? C1 C4 1.553(5) . ? C1 C2 1.560(6) . ? C1 H1A 0.9900 . ? C2 C3 1.551(5) . ? C2 H2A 0.9900 . ? C3 C4 1.548(6) . ? C3 H3A 0.9900 . ? C4 H4A 0.9900 . ? N1 C1A 1.341(6) . ? N1 C1E 1.374(6) . ? N2 C2E 1.348(6) . ? N2 C2A 1.350(6) . ? N3 C3A 1.347(6) . ? N3 C3E 1.366(6) . ? N4 C4E 1.344(5) . ? N4 C4A 1.347(6) . ? C11 C12 1.375(7) . ? C11 C16 1.413(7) . ? C12 C13 1.379(8) . ? C12 H12A 0.9400 . ? C13 C14 1.387(13) . ? C13 H13A 0.9400 . ? C14 C15 1.382(14) . ? C14 H14A 0.9400 . ? C15 C16 1.369(9) . ? C15 H15A 0.9400 . ? C16 H16A 0.9400 . ? C21 C22 1.368(7) . ? C21 C26 1.384(7) . ? C22 C23 1.410(8) . ? C22 H22A 0.9400 . ? C23 C24 1.363(11) . ? C23 H23A 0.9400 . ? C24 C25 1.362(11) . ? C24 H24A 0.9400 . ? C25 C26 1.382(8) . ? C25 H25A 0.9400 . ? C26 H26A 0.9400 . ? C31 C32 1.387(7) . ? C31 C36 1.390(7) . ? C32 C33 1.366(7) . ? C32 H32A 0.9400 . ? C33 C34 1.388(10) . ? C33 H33A 0.9400 . ? C34 C35 1.361(10) . ? C34 H34A 0.9400 . ? C35 C36 1.375(8) . ? C35 H35A 0.9400 . ? C36 H36A 0.9400 . ? C41 C46 1.374(7) . ? C41 C42 1.392(6) . ? C42 C43 1.378(7) . ? C42 H42A 0.9400 . ? C43 C44 1.364(10) . ? C43 H43A 0.9400 . ? C44 C45 1.369(10) . ? C44 H44A 0.9400 . ? C45 C46 1.386(8) . ? C45 H45A 0.9400 . ? C46 H46A 0.9400 . ? C51 C52 1.385(6) . ? C51 C56 1.393(7) . ? C52 C53 1.382(7) . ? C52 H52A 0.9400 . ? C53 C54 1.373(8) . ? C53 H53A 0.9400 . ? C54 C55 1.373(8) . ? C54 H54A 0.9400 . ? C55 C56 1.391(6) . ? C55 H55A 0.9400 . ? C56 H56A 0.9400 . ? C61 C66 1.383(7) . ? C61 C62 1.393(7) . ? C62 C63 1.403(7) . ? C62 H62A 0.9400 . ? C63 C64 1.340(10) . ? C63 H63A 0.9400 . ? C64 C65 1.358(10) . ? C64 H64A 0.9400 . ? C65 C66 1.400(7) . ? C65 H65A 0.9400 . ? C66 H66A 0.9400 . ? C71 C76 1.397(6) . ? C71 C72 1.408(7) . ? C72 C73 1.398(9) . ? C72 H72A 0.9400 . ? C73 C74 1.344(10) . ? C73 H73A 0.9400 . ? C74 C75 1.373(10) . ? C74 H74A 0.9400 . ? C75 C76 1.394(7) . ? C75 H75A 0.9400 . ? C76 H76A 0.9400 . ? C81 C86 1.351(8) . ? C81 C82 1.396(7) . ? C82 C83 1.378(7) . ? C82 H82A 0.9400 . ? C83 C84 1.373(12) . ? C83 H83A 0.9400 . ? C84 C85 1.377(13) . ? C84 H84A 0.9400 . ? C85 C86 1.381(9) . ? C85 H85A 0.9400 . ? C86 H86A 0.9400 . ? C1A C1B 1.385(6) . ? C1A H1AA 0.9400 . ? C1B C1C 1.361(9) . ? C1B H1BA 0.9400 . ? C1C C1D 1.367(8) . ? C1C H1CA 0.9400 . ? C1D C1E 1.394(7) . ? C1D H1DA 0.9400 . ? C1E C2E 1.460(7) . ? C2A C2B 1.393(7) . ? C2A H2AA 0.9400 . ? C2B C2C 1.368(10) . ? C2B H2BA 0.9400 . ? C2C C2D 1.366(10) . ? C2C H2CA 0.9400 . ? C2D C2E 1.408(7) . ? C2D H2DA 0.9400 . ? C3A C3B 1.376(7) . ? C3A H3AA 0.9400 . ? C3B C3C 1.374(8) . ? C3B H3BA 0.9400 . ? C3C C3D 1.388(9) . ? C3C H3CA 0.9400 . ? C3D C3E 1.380(7) . ? C3D H3DA 0.9400 . ? C3E C4E 1.476(7) . ? C4A C4B 1.384(7) . ? C4A H4AA 0.9400 . ? C4B C4C 1.388(8) . ? C4B H4BA 0.9400 . ? C4C C4D 1.374(8) . ? C4C H4CA 0.9400 . ? C4D C4E 1.391(6) . ? C4D H4DA 0.9400 . ? P5 F5 1.554(5) . ? P5 F2 1.563(5) . ? P5 F3 1.564(6) . ? P5 F1 1.578(5) . ? P5 F4 1.581(4) . ? P5 F6 1.588(4) . ? P6 F12 1.547(7) . ? P6 F9 1.567(6) . ? P6 F7 1.574(4) . ? P6 F10 1.594(4) . ? P6 F11 1.611(5) . ? P6 F8 1.617(6) . ? C5 Cl4 1.633(13) . ? C5 Cl3 1.704(13) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C6 Cl6 1.679(14) . ? C6 Cl5 1.705(14) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C7 Cl7 1.6897 . ? C7 Cl8 1.9335 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? O1 C8 1.3056 . ? 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 P1 Ni1 P2 89.05(4) . . ? P1 Ni1 Cl2 174.91(5) . . ? P2 Ni1 Cl2 88.49(5) . . ? P1 Ni1 Cl1 88.69(5) . . ? P2 Ni1 Cl1 174.14(6) . . ? Cl2 Ni1 Cl1 93.33(6) . . ? N4 Ru1 N1 163.67(14) . . ? N4 Ru1 N3 77.54(13) . . ? N1 Ru1 N3 93.84(13) . . ? N4 Ru1 N2 88.01(15) . . ? N1 Ru1 N2 77.26(16) . . ? N3 Ru1 N2 84.37(14) . . ? N4 Ru1 P3 102.61(10) . . ? N1 Ru1 P3 87.24(10) . . ? N3 Ru1 P3 174.78(10) . . ? N2 Ru1 P3 100.85(11) . . ? N4 Ru1 P4 90.63(10) . . ? N1 Ru1 P4 103.44(11) . . ? N3 Ru1 P4 90.60(10) . . ? N2 Ru1 P4 174.97(11) . . ? P3 Ru1 P4 84.18(4) . . ? C11 P1 C21 108.4(2) . . ? C11 P1 C1 104.67(19) . . ? C21 P1 C1 104.8(2) . . ? C11 P1 Ni1 117.20(17) . . ? C21 P1 Ni1 109.67(15) . . ? C1 P1 Ni1 111.30(13) . . ? C41 P2 C31 107.5(2) . . ? C41 P2 C2 108.90(19) . . ? C31 P2 C2 99.66(19) . . ? C41 P2 Ni1 116.57(15) . . ? C31 P2 Ni1 110.88(15) . . ? C2 P2 Ni1 111.93(13) . . ? C51 P3 C61 98.85(19) . . ? C51 P3 C3 103.78(19) . . ? C61 P3 C3 101.88(19) . . ? C51 P3 Ru1 123.05(15) . . ? C61 P3 Ru1 115.45(14) . . ? C3 P3 Ru1 111.13(12) . . ? C81 P4 C71 101.1(2) . . ? C81 P4 C4 104.46(19) . . ? C71 P4 C4 106.85(19) . . ? C81 P4 Ru1 118.29(16) . . ? C71 P4 Ru1 115.23(15) . . ? C4 P4 Ru1 109.73(13) . . ? C4 C1 C2 89.8(3) . . ? C4 C1 P1 117.0(3) . . ? C2 C1 P1 114.2(3) . . ? C4 C1 H1A 111.4 . . ? C2 C1 H1A 111.4 . . ? P1 C1 H1A 111.4 . . ? C3 C2 C1 89.7(3) . . ? C3 C2 P2 122.7(3) . . ? C1 C2 P2 111.2(3) . . ? C3 C2 H2A 110.4 . . ? C1 C2 H2A 110.4 . . ? P2 C2 H2A 110.4 . . ? C4 C3 C2 90.3(3) . . ? C4 C3 P3 113.8(3) . . ? C2 C3 P3 114.6(3) . . ? C4 C3 H3A 112.1 . . ? C2 C3 H3A 112.1 . . ? P3 C3 H3A 112.1 . . ? C3 C4 C1 90.1(3) . . ? C3 C4 P4 115.4(3) . . ? C1 C4 P4 118.0(3) . . ? C3 C4 H4A 110.6 . . ? C1 C4 H4A 110.6 . . ? P4 C4 H4A 110.6 . . ? C1A N1 C1E 116.4(4) . . ? C1A N1 Ru1 128.3(3) . . ? C1E N1 Ru1 115.1(3) . . ? C2E N2 C2A 117.4(4) . . ? C2E N2 Ru1 115.3(3) . . ? C2A N2 Ru1 126.3(3) . . ? C3A N3 C3E 118.3(4) . . ? C3A N3 Ru1 126.3(3) . . ? C3E N3 Ru1 115.1(3) . . ? C4E N4 C4A 117.2(4) . . ? C4E N4 Ru1 116.2(3) . . ? C4A N4 Ru1 126.3(3) . . ? C12 C11 C16 120.2(5) . . ? C12 C11 P1 123.5(4) . . ? C16 C11 P1 116.1(4) . . ? C11 C12 C13 119.7(6) . . ? C11 C12 H12A 120.2 . . ? C13 C12 H12A 120.2 . . ? C12 C13 C14 120.2(7) . . ? C12 C13 H13A 119.9 . . ? C14 C13 H13A 119.9 . . ? C15 C14 C13 120.2(6) . . ? C15 C14 H14A 119.9 . . ? C13 C14 H14A 119.9 . . ? C16 C15 C14 120.2(7) . . ? C16 C15 H15A 119.9 . . ? C14 C15 H15A 119.9 . . ? C15 C16 C11 119.4(7) . . ? C15 C16 H16A 120.3 . . ? C11 C16 H16A 120.3 . . ? C22 C21 C26 119.6(5) . . ? C22 C21 P1 120.4(4) . . ? C26 C21 P1 119.7(4) . . ? C21 C22 C23 119.6(6) . . ? C21 C22 H22A 120.2 . . ? C23 C22 H22A 120.2 . . ? C24 C23 C22 120.1(6) . . ? C24 C23 H23A 120.0 . . ? C22 C23 H23A 120.0 . . ? C25 C24 C23 120.0(6) . . ? C25 C24 H24A 120.0 . . ? C23 C24 H24A 120.0 . . ? C24 C25 C26 120.7(6) . . ? C24 C25 H25A 119.7 . . ? C26 C25 H25A 119.7 . . ? C25 C26 C21 120.0(6) . . ? C25 C26 H26A 120.0 . . ? C21 C26 H26A 120.0 . . ? C32 C31 C36 119.6(4) . . ? C32 C31 P2 121.3(3) . . ? C36 C31 P2 119.0(4) . . ? C33 C32 C31 120.0(5) . . ? C33 C32 H32A 120.0 . . ? C31 C32 H32A 120.0 . . ? C32 C33 C34 119.7(6) . . ? C32 C33 H33A 120.2 . . ? C34 C33 H33A 120.2 . . ? C35 C34 C33 120.7(5) . . ? C35 C34 H34A 119.7 . . ? C33 C34 H34A 119.7 . . ? C34 C35 C36 120.0(6) . . ? C34 C35 H35A 120.0 . . ? C36 C35 H35A 120.0 . . ? C35 C36 C31 119.8(5) . . ? C35 C36 H36A 120.1 . . ? C31 C36 H36A 120.1 . . ? C46 C41 C42 118.8(4) . . ? C46 C41 P2 118.7(4) . . ? C42 C41 P2 122.5(4) . . ? C43 C42 C41 120.3(5) . . ? C43 C42 H42A 119.8 . . ? C41 C42 H42A 119.8 . . ? C44 C43 C42 119.9(6) . . ? C44 C43 H43A 120.0 . . ? C42 C43 H43A 120.0 . . ? C43 C44 C45 120.8(5) . . ? C43 C44 H44A 119.6 . . ? C45 C44 H44A 119.6 . . ? C44 C45 C46 119.5(5) . . ? C44 C45 H45A 120.2 . . ? C46 C45 H45A 120.2 . . ? C41 C46 C45 120.7(5) . . ? C41 C46 H46A 119.7 . . ? C45 C46 H46A 119.7 . . ? C52 C51 C56 119.1(4) . . ? C52 C51 P3 121.4(4) . . ? C56 C51 P3 119.4(3) . . ? C53 C52 C51 120.8(5) . . ? C53 C52 H52A 119.6 . . ? C51 C52 H52A 119.6 . . ? C54 C53 C52 119.8(5) . . ? C54 C53 H53A 120.1 . . ? C52 C53 H53A 120.1 . . ? C55 C54 C53 120.3(5) . . ? C55 C54 H54A 119.8 . . ? C53 C54 H54A 119.8 . . ? C54 C55 C56 120.4(5) . . ? C54 C55 H55A 119.8 . . ? C56 C55 H55A 119.8 . . ? C55 C56 C51 119.6(4) . . ? C55 C56 H56A 120.2 . . ? C51 C56 H56A 120.2 . . ? C66 C61 C62 120.0(4) . . ? C66 C61 P3 122.7(4) . . ? C62 C61 P3 117.3(3) . . ? C61 C62 C63 119.2(5) . . ? C61 C62 H62A 120.4 . . ? C63 C62 H62A 120.4 . . ? C64 C63 C62 119.8(6) . . ? C64 C63 H63A 120.1 . . ? C62 C63 H63A 120.1 . . ? C63 C64 C65 122.1(5) . . ? C63 C64 H64A 118.9 . . ? C65 C64 H64A 118.9 . . ? C64 C65 C66 119.9(6) . . ? C64 C65 H65A 120.1 . . ? C66 C65 H65A 120.1 . . ? C61 C66 C65 119.1(5) . . ? C61 C66 H66A 120.5 . . ? C65 C66 H66A 120.5 . . ? C76 C71 C72 117.8(5) . . ? C76 C71 P4 121.9(3) . . ? C72 C71 P4 120.2(4) . . ? C73 C72 C71 118.7(6) . . ? C73 C72 H72A 120.7 . . ? C71 C72 H72A 120.7 . . ? C74 C73 C72 122.6(6) . . ? C74 C73 H73A 118.7 . . ? C72 C73 H73A 118.7 . . ? C73 C74 C75 119.9(5) . . ? C73 C74 H74A 120.0 . . ? C75 C74 H74A 120.0 . . ? C74 C75 C76 119.6(6) . . ? C74 C75 H75A 120.2 . . ? C76 C75 H75A 120.2 . . ? C75 C76 C71 121.4(5) . . ? C75 C76 H76A 119.3 . . ? C71 C76 H76A 119.3 . . ? C86 C81 C82 117.6(5) . . ? C86 C81 P4 125.1(4) . . ? C82 C81 P4 117.1(4) . . ? C83 C82 C81 122.6(5) . . ? C83 C82 H82A 118.7 . . ? C81 C82 H82A 118.7 . . ? C84 C83 C82 118.6(6) . . ? C84 C83 H83A 120.7 . . ? C82 C83 H83A 120.7 . . ? C83 C84 C85 119.1(6) . . ? C83 C84 H84A 120.4 . . ? C85 C84 H84A 120.4 . . ? C84 C85 C86 121.3(8) . . ? C84 C85 H85A 119.3 . . ? C86 C85 H85A 119.3 . . ? C81 C86 C85 120.7(7) . . ? C81 C86 H86A 119.7 . . ? C85 C86 H86A 119.7 . . ? N1 C1A C1B 123.9(5) . . ? N1 C1A H1AA 118.1 . . ? C1B C1A H1AA 118.1 . . ? C1C C1B C1A 119.2(5) . . ? C1C C1B H1BA 120.4 . . ? C1A C1B H1BA 120.4 . . ? C1B C1C C1D 118.8(5) . . ? C1B C1C H1CA 120.6 . . ? C1D C1C H1CA 120.6 . . ? C1C C1D C1E 120.3(5) . . ? C1C C1D H1DA 119.9 . . ? C1E C1D H1DA 119.9 . . ? N1 C1E C1D 121.4(5) . . ? N1 C1E C2E 115.8(4) . . ? C1D C1E C2E 122.7(5) . . ? N2 C2A C2B 123.9(5) . . ? N2 C2A H2AA 118.1 . . ? C2B C2A H2AA 118.1 . . ? C2C C2B C2A 117.9(5) . . ? C2C C2B H2BA 121.0 . . ? C2A C2B H2BA 121.0 . . ? C2D C2C C2B 119.6(6) . . ? C2D C2C H2CA 120.2 . . ? C2B C2C H2CA 120.2 . . ? C2C C2D C2E 120.1(6) . . ? C2C C2D H2DA 120.0 . . ? C2E C2D H2DA 120.0 . . ? N2 C2E C2D 121.1(5) . . ? N2 C2E C1E 115.5(4) . . ? C2D C2E C1E 123.4(5) . . ? N3 C3A C3B 122.7(4) . . ? N3 C3A H3AA 118.7 . . ? C3B C3A H3AA 118.7 . . ? C3C C3B C3A 119.2(5) . . ? C3C C3B H3BA 120.4 . . ? C3A C3B H3BA 120.4 . . ? C3B C3C C3D 118.9(5) . . ? C3B C3C H3CA 120.5 . . ? C3D C3C H3CA 120.5 . . ? C3E C3D C3C 119.8(5) . . ? C3E C3D H3DA 120.1 . . ? C3C C3D H3DA 120.1 . . ? N3 C3E C3D 121.0(4) . . ? N3 C3E C4E 114.9(4) . . ? C3D C3E C4E 124.1(4) . . ? N4 C4A C4B 123.6(4) . . ? N4 C4A H4AA 118.2 . . ? C4B C4A H4AA 118.2 . . ? C4A C4B C4C 118.4(5) . . ? C4A C4B H4BA 120.8 . . ? C4C C4B H4BA 120.8 . . ? C4D C4C C4B 118.7(5) . . ? C4D C4C H4CA 120.6 . . ? C4B C4C H4CA 120.6 . . ? C4C C4D C4E 119.5(5) . . ? C4C C4D H4DA 120.2 . . ? C4E C4D H4DA 120.2 . . ? N4 C4E C4D 122.5(4) . . ? N4 C4E C3E 115.8(4) . . ? C4D C4E C3E 121.7(4) . . ? F5 P5 F2 88.8(4) . . ? F5 P5 F3 89.8(5) . . ? F2 P5 F3 177.9(4) . . ? F5 P5 F1 177.9(4) . . ? F2 P5 F1 93.4(4) . . ? F3 P5 F1 88.0(5) . . ? F5 P5 F4 90.1(3) . . ? F2 P5 F4 89.6(3) . . ? F3 P5 F4 92.0(3) . . ? F1 P5 F4 89.8(2) . . ? F5 P5 F6 89.3(3) . . ? F2 P5 F6 89.3(3) . . ? F3 P5 F6 89.1(3) . . ? F1 P5 F6 90.9(3) . . ? F4 P5 F6 178.7(3) . . ? F12 P6 F9 93.5(5) . . ? F12 P6 F7 89.1(4) . . ? F9 P6 F7 92.1(3) . . ? F12 P6 F10 90.5(4) . . ? F9 P6 F10 88.6(3) . . ? F7 P6 F10 179.3(4) . . ? F12 P6 F11 91.8(4) . . ? F9 P6 F11 174.6(4) . . ? F7 P6 F11 88.5(3) . . ? F10 P6 F11 90.9(3) . . ? F12 P6 F8 178.4(5) . . ? F9 P6 F8 87.7(4) . . ? F7 P6 F8 92.0(4) . . ? F10 P6 F8 88.4(3) . . ? F11 P6 F8 87.0(3) . . ? Cl4 C5 Cl3 114.6(7) . . ? Cl4 C5 H5A 108.6 . . ? Cl3 C5 H5A 108.6 . . ? Cl4 C5 H5B 108.6 . . ? Cl3 C5 H5B 108.6 . . ? H5A C5 H5B 107.6 . . ? Cl6 C6 Cl5 116.8(9) . . ? Cl6 C6 H6A 108.1 . . ? Cl5 C6 H6A 108.1 . . ? Cl6 C6 H6B 108.1 . . ? Cl5 C6 H6B 108.1 . . ? H6A C6 H6B 107.3 . . ? Cl7 C7 Cl8 98.3 . . ? Cl7 C7 H7A 112.1 . . ? Cl8 C7 H7A 112.1 . . ? Cl7 C7 H7B 112.1 . . ? Cl8 C7 H7B 112.1 . . ? H7A C7 H7B 109.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P2 Ni1 P1 C11 -132.71(17) . . . . ? Cl1 Ni1 P1 C11 52.70(18) . . . . ? P2 Ni1 P1 C21 103.14(17) . . . . ? Cl1 Ni1 P1 C21 -71.45(17) . . . . ? P2 Ni1 P1 C1 -12.31(14) . . . . ? Cl1 Ni1 P1 C1 173.09(14) . . . . ? P1 Ni1 P2 C41 140.44(16) . . . . ? Cl2 Ni1 P2 C41 -44.02(17) . . . . ? P1 Ni1 P2 C31 -96.16(16) . . . . ? Cl2 Ni1 P2 C31 79.38(16) . . . . ? P1 Ni1 P2 C2 14.15(13) . . . . ? Cl2 Ni1 P2 C2 -170.30(14) . . . . ? N4 Ru1 P3 C51 53.0(2) . . . . ? N1 Ru1 P3 C51 -113.8(2) . . . . ? N2 Ru1 P3 C51 -37.3(2) . . . . ? P4 Ru1 P3 C51 142.38(17) . . . . ? N4 Ru1 P3 C61 173.89(19) . . . . ? N1 Ru1 P3 C61 7.04(19) . . . . ? N2 Ru1 P3 C61 83.5(2) . . . . ? P4 Ru1 P3 C61 -96.77(17) . . . . ? N4 Ru1 P3 C3 -70.75(17) . . . . ? N1 Ru1 P3 C3 122.40(17) . . . . ? N2 Ru1 P3 C3 -161.13(17) . . . . ? P4 Ru1 P3 C3 18.59(13) . . . . ? N4 Ru1 P4 C81 -159.2(2) . . . . ? N1 Ru1 P4 C81 12.4(2) . . . . ? N3 Ru1 P4 C81 -81.7(2) . . . . ? P3 Ru1 P4 C81 98.16(18) . . . . ? N4 Ru1 P4 C71 -39.47(18) . . . . ? N1 Ru1 P4 C71 132.16(18) . . . . ? N3 Ru1 P4 C71 38.07(18) . . . . ? P3 Ru1 P4 C71 -142.08(16) . . . . ? N4 Ru1 P4 C4 81.16(16) . . . . ? N1 Ru1 P4 C4 -107.21(16) . . . . ? N3 Ru1 P4 C4 158.70(16) . . . . ? P3 Ru1 P4 C4 -21.46(13) . . . . ? C11 P1 C1 C4 32.1(3) . . . . ? C21 P1 C1 C4 146.1(3) . . . . ? Ni1 P1 C1 C4 -95.4(3) . . . . ? C11 P1 C1 C2 135.0(3) . . . . ? C21 P1 C1 C2 -110.9(3) . . . . ? Ni1 P1 C1 C2 7.5(3) . . . . ? C4 C1 C2 C3 -2.4(3) . . . . ? P1 C1 C2 C3 -122.1(3) . . . . ? C4 C1 C2 P2 122.9(3) . . . . ? P1 C1 C2 P2 3.2(3) . . . . ? C41 P2 C2 C3 -39.1(4) . . . . ? C31 P2 C2 C3 -151.4(3) . . . . ? Ni1 P2 C2 C3 91.3(3) . . . . ? C41 P2 C2 C1 -143.2(3) . . . . ? C31 P2 C2 C1 104.5(3) . . . . ? Ni1 P2 C2 C1 -12.8(3) . . . . ? C1 C2 C3 C4 2.4(3) . . . . ? P2 C2 C3 C4 -112.9(3) . . . . ? C1 C2 C3 P3 -114.1(3) . . . . ? P2 C2 C3 P3 130.6(3) . . . . ? C51 P3 C3 C4 -145.4(3) . . . . ? C61 P3 C3 C4 112.3(3) . . . . ? Ru1 P3 C3 C4 -11.2(3) . . . . ? C51 P3 C3 C2 -43.3(3) . . . . ? C61 P3 C3 C2 -145.7(3) . . . . ? Ru1 P3 C3 C2 90.8(3) . . . . ? C2 C3 C4 C1 -2.4(3) . . . . ? P3 C3 C4 C1 114.8(3) . . . . ? C2 C3 C4 P4 -123.8(3) . . . . ? P3 C3 C4 P4 -6.6(4) . . . . ? C2 C1 C4 C3 2.4(3) . . . . ? P1 C1 C4 C3 119.7(3) . . . . ? C2 C1 C4 P4 121.6(3) . . . . ? P1 C1 C4 P4 -121.2(3) . . . . ? C81 P4 C4 C3 -106.4(3) . . . . ? C71 P4 C4 C3 147.0(3) . . . . ? Ru1 P4 C4 C3 21.4(3) . . . . ? C81 P4 C4 C1 148.9(3) . . . . ? C71 P4 C4 C1 42.2(3) . . . . ? Ru1 P4 C4 C1 -83.4(3) . . . . ? N4 Ru1 N1 C1A 162.6(5) . . . . ? N3 Ru1 N1 C1A 105.3(4) . . . . ? N2 Ru1 N1 C1A -171.4(4) . . . . ? P3 Ru1 N1 C1A -69.6(4) . . . . ? P4 Ru1 N1 C1A 13.7(4) . . . . ? N4 Ru1 N1 C1E -22.3(7) . . . . ? N3 Ru1 N1 C1E -79.6(3) . . . . ? N2 Ru1 N1 C1E 3.7(3) . . . . ? P3 Ru1 N1 C1E 105.5(3) . . . . ? P4 Ru1 N1 C1E -171.2(3) . . . . ? N4 Ru1 N2 C2E 164.2(3) . . . . ? N1 Ru1 N2 C2E -8.7(3) . . . . ? N3 Ru1 N2 C2E 86.5(3) . . . . ? P3 Ru1 N2 C2E -93.4(3) . . . . ? N4 Ru1 N2 C2A -3.3(4) . . . . ? N1 Ru1 N2 C2A -176.2(4) . . . . ? N3 Ru1 N2 C2A -80.9(4) . . . . ? P3 Ru1 N2 C2A 99.2(4) . . . . ? N4 Ru1 N3 C3A 174.9(4) . . . . ? N1 Ru1 N3 C3A -19.2(4) . . . . ? N2 Ru1 N3 C3A -95.9(4) . . . . ? P4 Ru1 N3 C3A 84.4(4) . . . . ? N4 Ru1 N3 C3E 1.0(3) . . . . ? N1 Ru1 N3 C3E 167.0(3) . . . . ? N2 Ru1 N3 C3E 90.2(3) . . . . ? P4 Ru1 N3 C3E -89.5(3) . . . . ? N1 Ru1 N4 C4E -55.8(6) . . . . ? N3 Ru1 N4 C4E 3.5(3) . . . . ? N2 Ru1 N4 C4E -81.2(3) . . . . ? P3 Ru1 N4 C4E 178.1(3) . . . . ? P4 Ru1 N4 C4E 94.0(3) . . . . ? N1 Ru1 N4 C4A 118.3(5) . . . . ? N3 Ru1 N4 C4A 177.6(4) . . . . ? N2 Ru1 N4 C4A 92.9(4) . . . . ? P3 Ru1 N4 C4A -7.8(4) . . . . ? P4 Ru1 N4 C4A -92.0(4) . . . . ? C21 P1 C11 C12 -34.0(5) . . . . ? C1 P1 C11 C12 77.4(4) . . . . ? Ni1 P1 C11 C12 -158.8(4) . . . . ? C21 P1 C11 C16 151.7(4) . . . . ? C1 P1 C11 C16 -96.9(4) . . . . ? Ni1 P1 C11 C16 26.9(4) . . . . ? C16 C11 C12 C13 -0.3(8) . . . . ? P1 C11 C12 C13 -174.4(5) . . . . ? C11 C12 C13 C14 1.0(10) . . . . ? C12 C13 C14 C15 0.6(12) . . . . ? C13 C14 C15 C16 -2.9(13) . . . . ? C14 C15 C16 C11 3.5(12) . . . . ? C12 C11 C16 C15 -1.9(9) . . . . ? P1 C11 C16 C15 172.5(6) . . . . ? C11 P1 C21 C22 -41.7(5) . . . . ? C1 P1 C21 C22 -153.0(4) . . . . ? Ni1 P1 C21 C22 87.4(4) . . . . ? C11 P1 C21 C26 144.4(4) . . . . ? C1 P1 C21 C26 33.1(5) . . . . ? Ni1 P1 C21 C26 -86.5(4) . . . . ? C26 C21 C22 C23 -1.8(8) . . . . ? P1 C21 C22 C23 -175.7(5) . . . . ? C21 C22 C23 C24 2.6(10) . . . . ? C22 C23 C24 C25 -2.3(12) . . . . ? C23 C24 C25 C26 1.3(13) . . . . ? C24 C25 C26 C21 -0.5(11) . . . . ? C22 C21 C26 C25 0.8(9) . . . . ? P1 C21 C26 C25 174.7(5) . . . . ? C41 P2 C31 C32 -66.2(4) . . . . ? C2 P2 C31 C32 47.3(4) . . . . ? Ni1 P2 C31 C32 165.3(4) . . . . ? C41 P2 C31 C36 117.5(5) . . . . ? C2 P2 C31 C36 -129.0(4) . . . . ? Ni1 P2 C31 C36 -11.0(5) . . . . ? C36 C31 C32 C33 2.3(9) . . . . ? P2 C31 C32 C33 -174.0(5) . . . . ? C31 C32 C33 C34 -3.2(10) . . . . ? C32 C33 C34 C35 2.4(13) . . . . ? C33 C34 C35 C36 -0.8(13) . . . . ? C34 C35 C36 C31 0.0(12) . . . . ? C32 C31 C36 C35 -0.7(9) . . . . ? P2 C31 C36 C35 175.6(6) . . . . ? C31 P2 C41 C46 179.7(4) . . . . ? C2 P2 C41 C46 72.6(4) . . . . ? Ni1 P2 C41 C46 -55.2(4) . . . . ? C31 P2 C41 C42 -0.7(5) . . . . ? C2 P2 C41 C42 -107.7(4) . . . . ? Ni1 P2 C41 C42 124.5(4) . . . . ? C46 C41 C42 C43 0.5(8) . . . . ? P2 C41 C42 C43 -179.2(4) . . . . ? C41 C42 C43 C44 -1.1(9) . . . . ? C42 C43 C44 C45 0.3(11) . . . . ? C43 C44 C45 C46 1.2(12) . . . . ? C42 C41 C46 C45 0.9(8) . . . . ? P2 C41 C46 C45 -179.4(5) . . . . ? C44 C45 C46 C41 -1.8(11) . . . . ? C61 P3 C51 C52 -127.3(4) . . . . ? C3 P3 C51 C52 128.1(4) . . . . ? Ru1 P3 C51 C52 1.0(5) . . . . ? C61 P3 C51 C56 50.2(4) . . . . ? C3 P3 C51 C56 -54.4(4) . . . . ? Ru1 P3 C51 C56 178.5(3) . . . . ? C56 C51 C52 C53 0.4(8) . . . . ? P3 C51 C52 C53 177.9(4) . . . . ? C51 C52 C53 C54 1.2(9) . . . . ? C52 C53 C54 C55 -1.8(9) . . . . ? C53 C54 C55 C56 0.8(9) . . . . ? C54 C55 C56 C51 0.9(7) . . . . ? C52 C51 C56 C55 -1.4(7) . . . . ? P3 C51 C56 C55 -179.0(3) . . . . ? C51 P3 C61 C66 -130.1(4) . . . . ? C3 P3 C61 C66 -23.9(4) . . . . ? Ru1 P3 C61 C66 96.6(4) . . . . ? C51 P3 C61 C62 52.0(4) . . . . ? C3 P3 C61 C62 158.2(3) . . . . ? Ru1 P3 C61 C62 -81.3(4) . . . . ? C66 C61 C62 C63 -0.2(7) . . . . ? P3 C61 C62 C63 177.8(4) . . . . ? C61 C62 C63 C64 0.9(8) . . . . ? C62 C63 C64 C65 -1.7(10) . . . . ? C63 C64 C65 C66 1.7(10) . . . . ? C62 C61 C66 C65 0.1(8) . . . . ? P3 C61 C66 C65 -177.7(4) . . . . ? C64 C65 C66 C61 -0.9(9) . . . . ? C81 P4 C71 C76 -173.4(4) . . . . ? C4 P4 C71 C76 -64.4(4) . . . . ? Ru1 P4 C71 C76 57.8(4) . . . . ? C81 P4 C71 C72 10.7(5) . . . . ? C4 P4 C71 C72 119.7(5) . . . . ? Ru1 P4 C71 C72 -118.1(4) . . . . ? C76 C71 C72 C73 -0.6(9) . . . . ? P4 C71 C72 C73 175.5(5) . . . . ? C71 C72 C73 C74 0.3(12) . . . . ? C72 C73 C74 C75 0.1(13) . . . . ? C73 C74 C75 C76 -0.3(11) . . . . ? C74 C75 C76 C71 0.0(9) . . . . ? C72 C71 C76 C75 0.4(8) . . . . ? P4 C71 C76 C75 -175.6(4) . . . . ? C71 P4 C81 C86 111.1(7) . . . . ? C4 P4 C81 C86 0.2(7) . . . . ? Ru1 P4 C81 C86 -122.1(7) . . . . ? C71 P4 C81 C82 -73.7(4) . . . . ? C4 P4 C81 C82 175.5(4) . . . . ? Ru1 P4 C81 C82 53.1(4) . . . . ? C86 C81 C82 C83 -2.6(10) . . . . ? P4 C81 C82 C83 -178.2(5) . . . . ? C81 C82 C83 C84 0.2(12) . . . . ? C82 C83 C84 C85 3.4(19) . . . . ? C83 C84 C85 C86 -5(3) . . . . ? C82 C81 C86 C85 1.5(16) . . . . ? P4 C81 C86 C85 176.7(11) . . . . ? C84 C85 C86 C81 2(2) . . . . ? C1E N1 C1A C1B -0.2(7) . . . . ? Ru1 N1 C1A C1B 174.8(4) . . . . ? N1 C1A C1B C1C 1.4(8) . . . . ? C1A C1B C1C C1D -2.0(8) . . . . ? C1B C1C C1D C1E 1.6(8) . . . . ? C1A N1 C1E C1D -0.3(6) . . . . ? Ru1 N1 C1E C1D -176.0(4) . . . . ? C1A N1 C1E C2E 177.0(4) . . . . ? Ru1 N1 C1E C2E 1.3(5) . . . . ? C1C C1D C1E N1 -0.4(7) . . . . ? C1C C1D C1E C2E -177.6(5) . . . . ? C2E N2 C2A C2B 1.8(7) . . . . ? Ru1 N2 C2A C2B 169.0(4) . . . . ? N2 C2A C2B C2C -3.3(9) . . . . ? C2A C2B C2C C2D 3.2(11) . . . . ? C2B C2C C2D C2E -1.8(11) . . . . ? C2A N2 C2E C2D -0.3(7) . . . . ? Ru1 N2 C2E C2D -168.9(4) . . . . ? C2A N2 C2E C1E -179.3(4) . . . . ? Ru1 N2 C2E C1E 12.1(5) . . . . ? C2C C2D C2E N2 0.4(10) . . . . ? C2C C2D C2E C1E 179.2(6) . . . . ? N1 C1E C2E N2 -9.0(6) . . . . ? C1D C1E C2E N2 168.3(4) . . . . ? N1 C1E C2E C2D 172.1(5) . . . . ? C1D C1E C2E C2D -10.6(8) . . . . ? C3E N3 C3A C3B 3.2(7) . . . . ? Ru1 N3 C3A C3B -170.5(4) . . . . ? N3 C3A C3B C3C -2.3(9) . . . . ? C3A C3B C3C C3D 0.7(10) . . . . ? C3B C3C C3D C3E -0.1(11) . . . . ? C3A N3 C3E C3D -2.5(7) . . . . ? Ru1 N3 C3E C3D 171.9(5) . . . . ? C3A N3 C3E C4E -179.3(4) . . . . ? Ru1 N3 C3E C4E -4.9(5) . . . . ? C3C C3D C3E N3 1.0(10) . . . . ? C3C C3D C3E C4E 177.5(6) . . . . ? C4E N4 C4A C4B -0.3(7) . . . . ? Ru1 N4 C4A C4B -174.4(4) . . . . ? N4 C4A C4B C4C 0.1(8) . . . . ? C4A C4B C4C C4D 1.4(9) . . . . ? C4B C4C C4D C4E -2.5(9) . . . . ? C4A N4 C4E C4D -0.9(7) . . . . ? Ru1 N4 C4E C4D 173.8(4) . . . . ? C4A N4 C4E C3E 178.2(4) . . . . ? Ru1 N4 C4E C3E -7.1(5) . . . . ? C4C C4D C4E N4 2.4(9) . . . . ? C4C C4D C4E C3E -176.7(5) . . . . ? N3 C3E C4E N4 8.0(6) . . . . ? C3D C3E C4E N4 -168.7(5) . . . . ? N3 C3E C4E C4D -172.9(5) . . . . ? C3D C3E C4E C4D 10.4(8) . . . . ? _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction 0.993 _refine_diff_density_max 0.700 _refine_diff_density_min -0.630 _refine_diff_density_rms 0.070 #===END data_7 _database_code_depnum_ccdc_archive 'CCDC 772259' #TrackingRef '- Xray.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic '[Ru(bpy)(CH3CN)2(dppcb)PtCl2](SbF6)2' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H58 Cl2 N4 P4 Pt Ru, 2(F6 Sb)' _chemical_formula_sum 'C66 H58 Cl2 F12 N4 P4 Pt Ru Sb2' _chemical_formula_weight 1869.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 14.1694(3) _cell_length_b 21.0307(4) _cell_length_c 25.9245(3) _cell_angle_alpha 90.00 _cell_angle_beta 98.406(1) _cell_angle_gamma 90.00 _cell_volume 7642.3(2) _cell_formula_units_Z 4 _cell_measurement_temperature 243(2) _cell_measurement_reflns_used 130690 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.625 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3632 _exptl_absorpt_coefficient_mu 2.940 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.770 _exptl_absorpt_correction_T_max 0.791 _exptl_absorpt_process_details 'Otwinowski et al, 1997' _diffrn_ambient_temperature 243(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 'Kappa CCD' _diffrn_measurement_method 'phi- and omega-scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _diffrn_reflns_number 32735 _diffrn_reflns_av_R_equivalents 0.0291 _diffrn_reflns_av_sigmaI/netI 0.0761 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 27.46 _reflns_number_total 17413 _reflns_number_gt 11273 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'Denzo and Scalepack' _computing_data_reduction 'Denzo and Scalepack' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V6.1' _computing_publication_material 'SHELXTL-NT V6.1' _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^)+(0.0577P)^2^+3.0688P] 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 17413 _refine_ls_number_parameters 894 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0751 _refine_ls_R_factor_gt 0.0493 _refine_ls_wR_factor_ref 0.1686 _refine_ls_wR_factor_gt 0.1278 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean 0.000 _diffrn_measured_fraction_theta_full 1.00 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 Pt1 Pt 0.01292(2) 0.599066(15) 0.283227(11) 0.04768(11) Uani 1 1 d . . . Ru1 Ru 0.23723(4) 0.84243(3) 0.15832(2) 0.03842(15) Uani 1 1 d . . . P1 P 0.28176(14) 0.79620(9) 0.23971(7) 0.0389(4) Uani 1 1 d . . . P2 P 0.21154(14) 0.73674(9) 0.13454(7) 0.0389(4) Uani 1 1 d . . . P3 P -0.00596(15) 0.63372(10) 0.20181(7) 0.0442(5) Uani 1 1 d . . . P4 P 0.06192(15) 0.69617(10) 0.30697(7) 0.0417(4) Uani 1 1 d . . . Cl1 Cl -0.0485(2) 0.49969(12) 0.25564(10) 0.0849(9) Uani 1 1 d . . . Cl2 Cl 0.0244(2) 0.56485(12) 0.37024(9) 0.0761(7) Uani 1 1 d . . . C1 C 0.2102(5) 0.7233(3) 0.2440(3) 0.0361(16) Uani 1 1 d . . . H1A H 0.2419 0.6925 0.2698 0.043 Uiso 1 1 calc R . . C2 C 0.1750(5) 0.6918(3) 0.1895(3) 0.0401(17) Uani 1 1 d . . . H2A H 0.1909 0.6461 0.1885 0.048 Uiso 1 1 calc R . . C3 C 0.0699(5) 0.7039(3) 0.1974(3) 0.0392(16) Uani 1 1 d . . . H3A H 0.0386 0.7350 0.1718 0.047 Uiso 1 1 calc R . . C4 C 0.1048(5) 0.7361(3) 0.2510(3) 0.0395(17) Uani 1 1 d . . . H4A H 0.0901 0.7821 0.2502 0.047 Uiso 1 1 calc R . . N1 N 0.0971(5) 0.8578(3) 0.1675(2) 0.0361(13) Uani 1 1 d . . . N2 N 0.3703(5) 0.8411(3) 0.1415(3) 0.0478(16) Uani 1 1 d . . . N3 N 0.2622(5) 0.9402(3) 0.1775(3) 0.0488(16) Uani 1 1 d . . . N4 N 0.1977(5) 0.8902(3) 0.0854(2) 0.0496(16) Uani 1 1 d . . . C11 C 0.2675(6) 0.8408(4) 0.2993(3) 0.0482(19) Uani 1 1 d . . . C12 C 0.1929(7) 0.8812(4) 0.2994(3) 0.057(2) Uani 1 1 d . . . H12A H 0.1471 0.8849 0.2694 0.069 Uiso 1 1 calc R . . C13 C 0.1832(9) 0.9173(5) 0.3435(4) 0.076(3) Uani 1 1 d . . . H13A H 0.1306 0.9445 0.3434 0.091 Uiso 1 1 calc R . . C14 C 0.2502(10) 0.9128(6) 0.3867(4) 0.087(4) Uani 1 1 d . . . H14A H 0.2439 0.9369 0.4166 0.104 Uiso 1 1 calc R . . C15 C 0.3245(10) 0.8742(6) 0.3864(4) 0.086(3) Uani 1 1 d . . . H15A H 0.3713 0.8726 0.4161 0.103 Uiso 1 1 calc R . . C16 C 0.3356(7) 0.8364(5) 0.3439(3) 0.064(2) Uani 1 1 d . . . H16A H 0.3877 0.8084 0.3451 0.076 Uiso 1 1 calc R . . C21 C 0.4060(6) 0.7699(4) 0.2531(3) 0.051(2) Uani 1 1 d . . . C22 C 0.4306(7) 0.7072(5) 0.2653(5) 0.096(4) Uani 1 1 d . . . H22A H 0.3831 0.6760 0.2653 0.116 Uiso 1 1 calc R . . C23 C 0.5267(9) 0.6912(6) 0.2777(8) 0.150(8) Uani 1 1 d . . . H23A H 0.5442 0.6488 0.2854 0.180 Uiso 1 1 calc R . . C24 C 0.5958(9) 0.7367(6) 0.2787(8) 0.141(7) Uani 1 1 d . . . H24A H 0.6606 0.7259 0.2873 0.169 Uiso 1 1 calc R . . C25 C 0.5693(7) 0.7981(6) 0.2669(5) 0.086(3) Uani 1 1 d . . . H25A H 0.6164 0.8298 0.2682 0.103 Uiso 1 1 calc R . . C26 C 0.4769(6) 0.8140(4) 0.2536(4) 0.058(2) Uani 1 1 d . . . H26A H 0.4608 0.8563 0.2444 0.070 Uiso 1 1 calc R . . C31 C 0.3161(6) 0.6948(4) 0.1185(3) 0.0481(19) Uani 1 1 d . . . C32 C 0.3559(6) 0.7152(4) 0.0757(3) 0.057(2) Uani 1 1 d . . . H32A H 0.3314 0.7517 0.0576 0.069 Uiso 1 1 calc R . . C33 C 0.4306(7) 0.6832(6) 0.0592(4) 0.073(3) Uani 1 1 d . . . H33A H 0.4563 0.6975 0.0299 0.088 Uiso 1 1 calc R . . C34 C 0.4669(9) 0.6309(7) 0.0855(5) 0.099(4) Uani 1 1 d . . . H34A H 0.5174 0.6085 0.0740 0.119 Uiso 1 1 calc R . . C35 C 0.4309(9) 0.6105(6) 0.1282(6) 0.112(5) Uani 1 1 d . . . H35A H 0.4569 0.5740 0.1458 0.135 Uiso 1 1 calc R . . C36 C 0.3561(7) 0.6424(5) 0.1469(4) 0.075(3) Uani 1 1 d . . . H36A H 0.3334 0.6290 0.1774 0.090 Uiso 1 1 calc R . . C41 C 0.1222(6) 0.7137(4) 0.0793(3) 0.0448(18) Uani 1 1 d . . . C42 C 0.0412(7) 0.7500(5) 0.0658(3) 0.065(2) Uani 1 1 d . . . H42A H 0.0312 0.7860 0.0858 0.078 Uiso 1 1 calc R . . C43 C -0.0265(8) 0.7339(6) 0.0227(4) 0.086(3) Uani 1 1 d . . . H43A H -0.0812 0.7591 0.0136 0.104 Uiso 1 1 calc R . . C44 C -0.0119(9) 0.6816(6) -0.0058(4) 0.081(3) Uani 1 1 d . . . H44A H -0.0573 0.6699 -0.0344 0.097 Uiso 1 1 calc R . . C45 C 0.0672(9) 0.6466(6) 0.0069(4) 0.079(3) Uani 1 1 d . . . H45A H 0.0773 0.6117 -0.0143 0.094 Uiso 1 1 calc R . . C46 C 0.1342(7) 0.6595(4) 0.0496(3) 0.057(2) Uani 1 1 d . . . H46A H 0.1869 0.6326 0.0587 0.069 Uiso 1 1 calc R . . C51 C -0.1266(6) 0.6615(5) 0.1814(4) 0.063(2) Uani 1 1 d . . . C52 C -0.2013(9) 0.6203(8) 0.1803(7) 0.147(7) Uani 1 1 d . . . H52A H -0.1887 0.5782 0.1913 0.176 Uiso 1 1 calc R . . C53 C -0.2937(10) 0.6380(10) 0.1640(7) 0.151(8) Uani 1 1 d . . . H53A H -0.3419 0.6069 0.1602 0.182 Uiso 1 1 calc R . . C54 C -0.3157(12) 0.6962(9) 0.1538(9) 0.160(8) Uani 1 1 d . . . H54A H -0.3796 0.7090 0.1449 0.193 Uiso 1 1 calc R . . C55 C -0.2466(14) 0.7367(11) 0.1561(15) 0.15(2) Uani 1 1 d . . . H55A H -0.2605 0.7796 0.1482 0.180 Uiso 1 1 calc R . . C56 C -0.1494(10) 0.7176(8) 0.1706(12) 0.065(15) Uani 1 1 d . . . H56A H -0.1011 0.7484 0.1720 0.078 Uiso 1 1 calc R . . C61 C 0.0210(7) 0.5771(4) 0.1532(3) 0.058(2) Uani 1 1 d . . . C62 C -0.0398(8) 0.5690(5) 0.1057(3) 0.068(3) Uani 1 1 d . . . H62A H -0.0948 0.5942 0.0977 0.081 Uiso 1 1 calc R . . C63 C -0.0174(11) 0.5233(6) 0.0710(4) 0.088(4) Uani 1 1 d . . . H63A H -0.0592 0.5157 0.0400 0.105 Uiso 1 1 calc R . . C64 C 0.0628(12) 0.4902(6) 0.0812(5) 0.094(4) Uani 1 1 d . . . H64A H 0.0785 0.4615 0.0560 0.112 Uiso 1 1 calc R . . C65 C 0.1244(10) 0.4964(5) 0.1276(4) 0.084(3) Uani 1 1 d . . . H65A H 0.1802 0.4718 0.1341 0.101 Uiso 1 1 calc R . . C66 C 0.1018(8) 0.5397(4) 0.1643(4) 0.069(3) Uani 1 1 d . . . H66A H 0.1413 0.5436 0.1966 0.083 Uiso 1 1 calc R . . C71 C 0.1576(6) 0.7018(4) 0.3616(3) 0.0446(18) Uani 1 1 d . . . C72 C 0.2302(7) 0.6567(4) 0.3651(3) 0.055(2) Uani 1 1 d . . . H72A H 0.2272 0.6239 0.3403 0.066 Uiso 1 1 calc R . . C73 C 0.3053(7) 0.6599(5) 0.4041(3) 0.064(2) Uani 1 1 d . . . H73A H 0.3552 0.6302 0.4060 0.076 Uiso 1 1 calc R . . C74 C 0.3074(7) 0.7074(6) 0.4410(4) 0.072(3) Uani 1 1 d . . . H74A H 0.3595 0.7100 0.4679 0.087 Uiso 1 1 calc R . . C75 C 0.2360(7) 0.7502(5) 0.4391(3) 0.065(2) Uani 1 1 d . . . H75A H 0.2374 0.7816 0.4650 0.078 Uiso 1 1 calc R . . C76 C 0.1608(6) 0.7473(4) 0.3989(3) 0.053(2) Uani 1 1 d . . . H76A H 0.1113 0.7773 0.3972 0.063 Uiso 1 1 calc R . . C81 C -0.0356(6) 0.7456(4) 0.3225(3) 0.055(2) Uani 1 1 d . . . C82 C -0.0935(8) 0.7224(5) 0.3560(5) 0.083(3) Uani 1 1 d . . . H82A H -0.0822 0.6817 0.3706 0.100 Uiso 1 1 calc R . . C83 C -0.1681(9) 0.7582(8) 0.3685(6) 0.103(4) Uani 1 1 d . . . H83A H -0.2082 0.7408 0.3907 0.123 Uiso 1 1 calc R . . C84 C -0.1853(9) 0.8169(8) 0.3502(6) 0.101(4) Uani 1 1 d . . . H84A H -0.2354 0.8413 0.3600 0.121 Uiso 1 1 calc R . . C85 C -0.1296(13) 0.8398(7) 0.3177(7) 0.134(6) Uani 1 1 d . . . H85A H -0.1429 0.8802 0.3029 0.161 Uiso 1 1 calc R . . C86 C -0.0526(11) 0.8059(6) 0.3048(5) 0.115(5) Uani 1 1 d . . . H86A H -0.0117 0.8247 0.2837 0.138 Uiso 1 1 calc R . . C5 C 0.0240(7) 0.8749(4) 0.1652(3) 0.057(2) Uani 1 1 d . . . C6 C -0.0781(7) 0.8960(5) 0.1605(5) 0.087(3) Uani 1 1 d . . . H6A H -0.1155 0.8742 0.1315 0.130 Uiso 1 1 calc R . . H6B H -0.0818 0.9415 0.1546 0.130 Uiso 1 1 calc R . . H6C H -0.1029 0.8859 0.1925 0.130 Uiso 1 1 calc R . . C7 C 0.4425(8) 0.8428(5) 0.1295(4) 0.069(3) Uani 1 1 d . . . C8 C 0.5406(9) 0.8468(8) 0.1146(6) 0.126(5) Uani 1 1 d . . . H8A H 0.5411 0.8782 0.0873 0.189 Uiso 1 1 calc R . . H8B H 0.5585 0.8057 0.1021 0.189 Uiso 1 1 calc R . . H8C H 0.5857 0.8591 0.1448 0.189 Uiso 1 1 calc R . . C1A C 0.3092(6) 0.9644(4) 0.2217(3) 0.056(2) Uani 1 1 d . . . H1AA H 0.3377 0.9360 0.2473 0.067 Uiso 1 1 calc R . . C1B C 0.3183(7) 1.0286(4) 0.2316(4) 0.068(3) Uani 1 1 d . . . H1BA H 0.3516 1.0436 0.2633 0.081 Uiso 1 1 calc R . . C1C C 0.2782(8) 1.0693(5) 0.1948(5) 0.078(3) Uani 1 1 d . . . H1CA H 0.2821 1.1133 0.2010 0.093 Uiso 1 1 calc R . . C1D C 0.2318(8) 1.0470(4) 0.1485(4) 0.073(3) Uani 1 1 d . . . H1DA H 0.2052 1.0755 0.1225 0.087 Uiso 1 1 calc R . . C1E C 0.2242(7) 0.9825(4) 0.1401(4) 0.059(2) Uani 1 1 d . . . C2A C 0.1733(7) 0.8643(4) 0.0382(3) 0.059(2) Uani 1 1 d . . . H2AA H 0.1816 0.8203 0.0347 0.071 Uiso 1 1 calc R . . C2B C 0.1376(9) 0.8975(5) -0.0043(4) 0.081(3) Uani 1 1 d . . . H2BA H 0.1236 0.8774 -0.0369 0.098 Uiso 1 1 calc R . . C2C C 0.1216(11) 0.9617(6) 0.0007(4) 0.109(5) Uani 1 1 d . . . H2CA H 0.0928 0.9856 -0.0280 0.131 Uiso 1 1 calc R . . C2D C 0.1482(10) 0.9899(5) 0.0477(4) 0.090(4) Uani 1 1 d . . . H2DA H 0.1404 1.0340 0.0514 0.109 Uiso 1 1 calc R . . C2E C 0.1865(7) 0.9542(4) 0.0899(3) 0.058(2) Uani 1 1 d . . . Sb1 Sb 0.63616(7) 0.00132(4) 0.22037(3) 0.0935(3) Uani 1 1 d . . . F1 F 0.5434(7) -0.0592(4) 0.2021(4) 0.170(4) Uani 1 1 d . . . F2 F 0.6821(10) -0.0406(6) 0.2797(6) 0.266(9) Uani 1 1 d . . . F3 F 0.5529(8) 0.0377(7) 0.2605(6) 0.223(7) Uani 1 1 d . . . F4 F 0.7176(5) 0.0693(3) 0.2402(3) 0.115(2) Uani 1 1 d . . . F5 F 0.5842(15) 0.0475(9) 0.1665(6) 0.332(14) Uani 1 1 d . . . F6 F 0.7103(14) -0.0301(11) 0.1826(11) 0.389(17) Uani 1 1 d . . . Sb2 Sb 0.33969(18) 0.43848(15) 0.01821(10) 0.1363(8) Uani 0.50 1 d P . . F7 F 0.259(2) 0.5156(9) 0.0159(11) 0.181(11) Uani 0.50 1 d P . . F8 F 0.367(3) 0.4313(18) 0.0839(10) 0.231(13) Uani 0.50 1 d P . . F9 F 0.260(6) 0.450(6) 0.027(4) 0.54(10) Uani 0.50 1 d P . . F10 F 0.445(2) 0.480(2) 0.033(3) 0.51(5) Uani 0.50 1 d P . . F11 F 0.397(3) 0.3707(13) 0.0248(16) 0.30(2) Uani 0.50 1 d P . . F12 F 0.268(5) 0.411(2) -0.022(3) 0.64(7) Uani 0.50 1 d P . . Sb3 Sb 0.6674(4) 0.8241(2) 0.97946(19) 0.199(2) Uani 0.50 1 d P . . F13 F 0.727(3) 0.7522(13) 0.9826(15) 0.273(17) Uani 0.50 1 d P . . F14 F 0.772(4) 0.8540(12) 0.9609(19) 0.37(3) Uani 0.50 1 d P . . F15 F 0.556(2) 0.817(3) 0.9960(14) 0.47(4) Uani 0.50 1 d P . . F16 F 0.6383(10) 0.7765(14) 0.9641(8) 0.129(9) Uani 0.50 1 d P . . F17 F 0.720(3) 0.858(3) 1.0401(16) 0.42(4) Uani 0.50 1 d P . . F18 F 0.630(3) 0.809(3) 0.9150(10) 0.48(5) Uani 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 Pt1 0.0624(2) 0.04101(17) 0.03833(17) 0.00185(13) 0.00304(13) -0.01172(16) Ru1 0.0447(3) 0.0331(3) 0.0362(3) 0.0011(2) 0.0018(2) 0.0000(3) P1 0.0406(11) 0.0340(10) 0.0395(10) -0.0007(8) -0.0029(8) -0.0031(8) P2 0.0440(11) 0.0379(10) 0.0335(9) -0.0009(8) 0.0016(8) -0.0001(9) P3 0.0495(12) 0.0438(11) 0.0373(10) -0.0025(8) -0.0007(9) -0.0115(9) P4 0.0496(12) 0.0415(11) 0.0335(10) -0.0033(8) 0.0040(8) -0.0026(9) Cl1 0.128(2) 0.0601(15) 0.0642(15) 0.0017(11) 0.0048(15) -0.0402(16) Cl2 0.108(2) 0.0712(16) 0.0467(12) 0.0088(11) 0.0034(12) -0.0225(15) C1 0.043(4) 0.029(4) 0.034(4) 0.002(3) -0.003(3) -0.002(3) C2 0.054(5) 0.032(4) 0.033(4) 0.001(3) 0.003(3) -0.004(3) C3 0.042(4) 0.040(4) 0.034(4) 0.000(3) -0.004(3) -0.005(3) C4 0.053(5) 0.030(4) 0.034(4) -0.005(3) 0.000(3) -0.004(3) N1 0.044(4) 0.030(3) 0.032(3) -0.001(2) 0.000(3) 0.007(3) N2 0.054(4) 0.040(4) 0.050(4) -0.001(3) 0.011(3) 0.000(3) N3 0.056(4) 0.037(4) 0.052(4) -0.003(3) 0.005(3) -0.002(3) N4 0.064(4) 0.047(4) 0.038(4) 0.008(3) 0.009(3) -0.001(3) C11 0.064(5) 0.040(4) 0.039(4) -0.004(3) -0.001(4) -0.011(4) C12 0.088(7) 0.038(4) 0.044(5) -0.009(3) 0.005(4) 0.006(4) C13 0.110(9) 0.056(6) 0.060(6) -0.013(5) 0.007(6) 0.011(6) C14 0.136(11) 0.079(8) 0.044(6) -0.021(5) 0.005(6) -0.007(7) C15 0.106(9) 0.090(8) 0.055(6) -0.010(6) -0.011(6) -0.019(7) C16 0.070(6) 0.070(6) 0.046(5) -0.007(4) -0.009(4) -0.008(5) C21 0.044(5) 0.045(5) 0.059(5) -0.003(4) -0.010(4) -0.004(4) C22 0.048(6) 0.052(6) 0.176(12) 0.016(7) -0.027(7) -0.003(5) C23 0.060(8) 0.055(7) 0.31(2) 0.009(10) -0.038(11) 0.013(6) C24 0.052(7) 0.059(7) 0.29(2) 0.015(10) -0.040(10) 0.000(6) C25 0.052(6) 0.085(8) 0.109(9) 0.005(7) -0.022(6) -0.014(6) C26 0.048(5) 0.049(5) 0.075(6) 0.008(4) -0.002(4) -0.003(4) C31 0.047(5) 0.045(5) 0.052(5) -0.008(4) 0.006(4) -0.005(4) C32 0.063(6) 0.060(5) 0.050(5) -0.007(4) 0.009(4) 0.006(5) C33 0.063(6) 0.092(8) 0.067(6) -0.019(6) 0.019(5) 0.000(6) C34 0.082(8) 0.104(10) 0.120(10) 0.002(8) 0.039(8) 0.049(8) C35 0.086(9) 0.091(9) 0.166(14) 0.045(9) 0.039(9) 0.040(7) C36 0.058(6) 0.082(7) 0.090(7) 0.021(6) 0.023(5) 0.027(5) C41 0.053(5) 0.053(5) 0.027(4) -0.002(3) -0.002(3) -0.003(4) C42 0.072(6) 0.070(6) 0.047(5) -0.003(4) -0.011(4) 0.007(5) C43 0.079(8) 0.088(8) 0.078(7) 0.008(6) -0.033(6) -0.004(6) C44 0.090(8) 0.084(8) 0.059(6) -0.003(6) -0.025(6) -0.024(7) C45 0.098(9) 0.081(7) 0.054(6) -0.018(5) 0.005(6) -0.037(7) C46 0.064(6) 0.052(5) 0.053(5) -0.007(4) 0.003(4) -0.016(4) C51 0.049(5) 0.072(6) 0.065(6) 0.015(5) -0.007(4) -0.012(5) C52 0.063(8) 0.168(15) 0.202(17) 0.116(13) -0.009(9) -0.021(9) C53 0.065(9) 0.199(19) 0.183(16) 0.109(15) -0.005(9) -0.034(11) C54 0.066(9) 0.195(19) 0.187(16) 0.103(15) -0.005(9) -0.032(11) C55 0.063(9) 0.191(19) 0.185(16) 0.107(15) -0.004(9) -0.033(11) C56 0.051(5) 0.073(6) 0.067(6) 0.015(5) -0.007(4) -0.013(5) C61 0.084(7) 0.049(5) 0.043(5) -0.009(4) 0.019(4) -0.034(5) C62 0.093(7) 0.076(6) 0.036(5) -0.009(4) 0.013(4) -0.025(6) C63 0.124(11) 0.082(8) 0.055(6) -0.014(6) 0.007(6) -0.028(8) C64 0.147(13) 0.069(7) 0.072(8) -0.027(6) 0.041(8) -0.036(8) C65 0.123(10) 0.059(6) 0.075(7) -0.020(5) 0.029(7) -0.011(6) C66 0.094(8) 0.044(5) 0.065(6) -0.010(4) 0.001(5) -0.009(5) C71 0.053(5) 0.051(5) 0.027(4) 0.000(3) -0.003(3) -0.001(4) C72 0.075(6) 0.054(5) 0.036(4) -0.002(4) 0.008(4) 0.012(5) C73 0.067(6) 0.073(6) 0.048(5) 0.001(4) -0.004(4) 0.014(5) C74 0.062(6) 0.102(8) 0.048(5) -0.001(5) -0.007(4) -0.009(6) C75 0.079(7) 0.067(6) 0.047(5) -0.014(4) 0.001(5) 0.002(5) C76 0.059(5) 0.058(5) 0.041(4) -0.004(4) 0.008(4) 0.004(4) C81 0.046(5) 0.061(6) 0.057(5) -0.015(4) 0.009(4) 0.005(4) C82 0.067(7) 0.071(7) 0.115(9) 0.004(6) 0.027(6) 0.001(6) C83 0.074(8) 0.118(11) 0.128(11) -0.015(9) 0.055(8) -0.001(8) C84 0.074(8) 0.119(12) 0.109(10) -0.023(9) 0.013(7) 0.031(8) C85 0.163(15) 0.103(11) 0.148(14) 0.019(10) 0.063(12) 0.072(11) C86 0.137(12) 0.097(10) 0.128(11) 0.033(8) 0.075(9) 0.063(9) C5 0.068(6) 0.045(5) 0.055(5) 0.001(4) -0.001(4) 0.000(5) C6 0.053(6) 0.077(7) 0.127(10) 0.013(7) 0.003(6) 0.005(5) C7 0.075(7) 0.063(6) 0.073(7) -0.004(5) 0.019(6) -0.002(5) C8 0.083(9) 0.156(14) 0.151(13) -0.020(11) 0.059(9) -0.015(9) C1A 0.065(6) 0.041(5) 0.062(5) 0.004(4) 0.009(4) -0.004(4) C1B 0.074(7) 0.045(5) 0.081(7) -0.010(5) -0.002(5) -0.016(5) C1C 0.091(8) 0.036(5) 0.106(9) -0.005(5) 0.011(7) -0.009(5) C1D 0.101(8) 0.038(5) 0.079(7) 0.008(5) 0.010(6) 0.004(5) C1E 0.074(6) 0.039(5) 0.065(6) 0.004(4) 0.013(5) 0.005(4) C2A 0.092(7) 0.050(5) 0.037(4) 0.001(4) 0.014(4) 0.014(5) C2B 0.133(10) 0.067(7) 0.040(5) 0.009(5) -0.002(5) 0.022(7) C2C 0.191(14) 0.085(9) 0.048(6) 0.020(6) 0.006(7) 0.048(9) C2D 0.154(12) 0.055(6) 0.061(6) 0.010(5) 0.010(7) 0.032(7) C2E 0.073(6) 0.048(5) 0.054(5) 0.009(4) 0.010(4) 0.014(4) Sb1 0.1099(7) 0.0727(5) 0.0982(6) -0.0052(4) 0.0164(5) -0.0403(5) F1 0.173(9) 0.126(7) 0.213(10) -0.031(7) 0.030(7) -0.097(7) F2 0.233(14) 0.190(12) 0.330(18) 0.164(13) -0.109(13) -0.074(11) F3 0.136(9) 0.268(15) 0.277(14) -0.141(12) 0.070(9) -0.042(9) F4 0.116(6) 0.087(5) 0.130(6) 0.004(4) -0.017(4) -0.047(4) F5 0.41(2) 0.33(2) 0.192(12) 0.132(13) -0.165(15) -0.26(2) F6 0.28(2) 0.37(3) 0.57(4) -0.33(3) 0.24(2) -0.130(19) Sb2 0.1127(17) 0.181(3) 0.1196(17) -0.0109(16) 0.0326(14) 0.0170(17) F7 0.28(3) 0.086(11) 0.21(2) -0.017(12) 0.15(2) -0.001(14) F8 0.24(3) 0.30(4) 0.15(2) 0.03(2) 0.00(2) 0.01(3) F9 0.48(10) 0.5(3) 0.78(16) 0.13(17) 0.55(12) 0.23(14) F10 0.14(3) 0.35(5) 1.01(15) -0.32(8) -0.01(5) -0.05(3) F11 0.42(5) 0.12(2) 0.34(5) 0.08(2) -0.02(4) 0.05(3) F12 0.56(8) 0.40(6) 0.78(11) -0.45(8) -0.51(9) 0.24(6) Sb3 0.227(5) 0.235(5) 0.165(4) 0.080(3) 0.128(4) 0.104(4) F13 0.30(4) 0.15(2) 0.36(4) 0.11(3) -0.01(3) 0.04(2) F14 0.59(7) 0.119(19) 0.52(7) 0.08(3) 0.44(6) 0.05(3) F15 0.24(3) 0.93(11) 0.29(4) -0.37(5) 0.20(3) -0.35(5) F16 0.032(7) 0.26(3) 0.098(13) 0.022(17) 0.022(7) 0.038(12) F17 0.27(4) 0.79(12) 0.22(4) -0.11(5) 0.04(3) -0.07(6) F18 0.39(5) 0.95(12) 0.093(17) 0.02(4) 0.04(2) 0.45(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 Pt1 P3 2.212(2) . ? Pt1 P4 2.215(2) . ? Pt1 Cl1 2.335(2) . ? Pt1 Cl2 2.351(2) . ? Ru1 N2 1.996(7) . ? Ru1 N1 2.060(7) . ? Ru1 N3 2.133(6) . ? Ru1 N4 2.142(6) . ? Ru1 P2 2.321(2) . ? Ru1 P1 2.325(2) . ? P1 C21 1.829(8) . ? P1 C11 1.843(8) . ? P1 C1 1.850(7) . ? P2 C31 1.823(8) . ? P2 C41 1.833(7) . ? P2 C2 1.845(7) . ? P3 C51 1.812(10) . ? P3 C61 1.814(9) . ? P3 C3 1.839(7) . ? P4 C71 1.816(7) . ? P4 C81 1.820(8) . ? P4 C4 1.853(7) . ? C1 C4 1.554(10) . ? C1 C2 1.575(9) . ? C1 H1A 0.9900 . ? C2 C3 1.554(10) . ? C2 H2A 0.9900 . ? C3 C4 1.560(9) . ? C3 H3A 0.9900 . ? C4 H4A 0.9900 . ? N1 C5 1.089(10) . ? N2 C7 1.112(11) . ? N3 C1A 1.338(10) . ? N3 C1E 1.366(11) . ? N4 C2A 1.337(10) . ? N4 C2E 1.363(10) . ? C11 C12 1.356(12) . ? C11 C16 1.397(11) . ? C12 C13 1.397(12) . ? C12 H12A 0.9400 . ? C13 C14 1.361(15) . ? C13 H13A 0.9400 . ? C14 C15 1.331(16) . ? C14 H14A 0.9400 . ? C15 C16 1.386(14) . ? C15 H15A 0.9400 . ? C16 H16A 0.9400 . ? C21 C26 1.366(12) . ? C21 C22 1.389(13) . ? C22 C23 1.394(15) . ? C22 H22A 0.9400 . ? C23 C24 1.366(17) . ? C23 H23A 0.9400 . ? C24 C25 1.367(16) . ? C24 H24A 0.9400 . ? C25 C26 1.347(13) . ? C25 H25A 0.9400 . ? C26 H26A 0.9400 . ? C31 C32 1.384(12) . ? C31 C36 1.398(12) . ? C32 C33 1.373(13) . ? C32 H32A 0.9400 . ? C33 C34 1.356(16) . ? C33 H33A 0.9400 . ? C34 C35 1.355(17) . ? C34 H34A 0.9400 . ? C35 C36 1.398(15) . ? C35 H35A 0.9400 . ? C36 H36A 0.9400 . ? C41 C42 1.381(12) . ? C41 C46 1.398(11) . ? C42 C43 1.404(13) . ? C42 H42A 0.9400 . ? C43 C44 1.358(16) . ? C43 H43A 0.9400 . ? C44 C45 1.342(16) . ? C44 H44A 0.9400 . ? C45 C46 1.376(13) . ? C45 H45A 0.9400 . ? C46 H46A 0.9400 . ? C51 C56 1.24(2) . ? C51 C52 1.364(16) . ? C52 C53 1.367(19) . ? C52 H52A 0.9400 . ? C53 C54 1.28(2) . ? C53 H53A 0.9400 . ? C54 C55 1.29(2) . ? C54 H54A 0.9400 . ? C55 C56 1.43(2) . ? C55 H55A 0.9400 . ? C56 H56A 0.9400 . ? C61 C66 1.384(14) . ? C61 C62 1.407(12) . ? C62 C63 1.387(15) . ? C62 H62A 0.9400 . ? C63 C64 1.326(17) . ? C63 H63A 0.9400 . ? C64 C65 1.385(17) . ? C64 H64A 0.9400 . ? C65 C66 1.387(13) . ? C65 H65A 0.9400 . ? C66 H66A 0.9400 . ? C71 C76 1.355(11) . ? C71 C72 1.392(11) . ? C72 C73 1.358(12) . ? C72 H72A 0.9400 . ? C73 C74 1.380(13) . ? C73 H73A 0.9400 . ? C74 C75 1.350(14) . ? C74 H74A 0.9400 . ? C75 C76 1.379(12) . ? C75 H75A 0.9400 . ? C76 H76A 0.9400 . ? C81 C86 1.358(15) . ? C81 C82 1.370(13) . ? C82 C83 1.375(15) . ? C82 H82A 0.9400 . ? C83 C84 1.331(18) . ? C83 H83A 0.9400 . ? C84 C85 1.327(19) . ? C84 H84A 0.9400 . ? C85 C86 1.386(17) . ? C85 H85A 0.9400 . ? C86 H86A 0.9400 . ? C5 C6 1.501(14) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 H6C 0.9700 . ? C7 C8 1.499(15) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 H8C 0.9700 . ? C1A C1B 1.378(12) . ? C1A H1AA 0.9400 . ? C1B C1C 1.344(14) . ? C1B H1BA 0.9400 . ? C1C C1D 1.364(14) . ? C1C H1CA 0.9400 . ? C1D C1E 1.374(12) . ? C1D H1DA 0.9400 . ? C1E C2E 1.461(12) . ? C2A C2B 1.339(12) . ? C2A H2AA 0.9400 . ? C2B C2C 1.378(15) . ? C2B H2BA 0.9400 . ? C2C C2D 1.360(15) . ? C2C H2CA 0.9400 . ? C2D C2E 1.371(12) . ? C2D H2DA 0.9400 . ? Sb1 F6 1.673(14) . ? Sb1 F5 1.769(13) . ? Sb1 F2 1.811(11) . ? Sb1 F1 1.841(7) . ? Sb1 F3 1.849(11) . ? Sb1 F4 1.861(6) . ? Sb2 F9 1.21(5) . ? Sb2 F12 1.46(3) . ? Sb2 F11 1.64(3) . ? Sb2 F8 1.70(3) . ? Sb2 F10 1.72(3) . ? Sb2 F7 1.98(2) . ? F7 F9 1.41(14) . ? F9 F12 1.52(9) . ? Sb3 F16 1.13(3) . ? Sb3 F15 1.70(2) . ? Sb3 F18 1.71(3) . ? Sb3 F13 1.73(3) . ? Sb3 F14 1.75(4) . ? Sb3 F17 1.78(4) . ? F13 F16 1.37(3) . ? F15 F16 1.74(4) . ? F16 F18 1.43(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 P3 Pt1 P4 87.17(7) . . ? P3 Pt1 Cl1 90.86(8) . . ? P4 Pt1 Cl1 176.15(10) . . ? P3 Pt1 Cl2 176.68(10) . . ? P4 Pt1 Cl2 92.34(8) . . ? Cl1 Pt1 Cl2 89.44(9) . . ? N2 Ru1 N1 169.9(2) . . ? N2 Ru1 N3 86.3(3) . . ? N1 Ru1 N3 87.2(2) . . ? N2 Ru1 N4 86.9(3) . . ? N1 Ru1 N4 84.1(2) . . ? N3 Ru1 N4 76.5(3) . . ? N2 Ru1 P2 92.57(19) . . ? N1 Ru1 P2 93.70(17) . . ? N3 Ru1 P2 177.95(19) . . ? N4 Ru1 P2 101.77(19) . . ? N2 Ru1 P1 93.0(2) . . ? N1 Ru1 P1 95.65(16) . . ? N3 Ru1 P1 100.25(18) . . ? N4 Ru1 P1 176.75(19) . . ? P2 Ru1 P1 81.48(7) . . ? C21 P1 C11 102.4(4) . . ? C21 P1 C1 105.0(4) . . ? C11 P1 C1 104.1(3) . . ? C21 P1 Ru1 115.1(3) . . ? C11 P1 Ru1 119.9(3) . . ? C1 P1 Ru1 108.8(2) . . ? C31 P2 C41 100.7(4) . . ? C31 P2 C2 104.9(4) . . ? C41 P2 C2 103.2(3) . . ? C31 P2 Ru1 115.0(3) . . ? C41 P2 Ru1 121.7(3) . . ? C2 P2 Ru1 109.6(2) . . ? C51 P3 C61 107.1(5) . . ? C51 P3 C3 104.9(4) . . ? C61 P3 C3 107.4(3) . . ? C51 P3 Pt1 111.3(3) . . ? C61 P3 Pt1 116.0(3) . . ? C3 P3 Pt1 109.5(2) . . ? C71 P4 C81 107.1(4) . . ? C71 P4 C4 106.8(3) . . ? C81 P4 C4 105.1(4) . . ? C71 P4 Pt1 116.4(3) . . ? C81 P4 Pt1 111.7(3) . . ? C4 P4 Pt1 109.0(2) . . ? C4 C1 C2 89.6(5) . . ? C4 C1 P1 114.2(5) . . ? C2 C1 P1 113.5(5) . . ? C4 C1 H1A 112.5 . . ? C2 C1 H1A 112.5 . . ? P1 C1 H1A 112.5 . . ? C3 C2 C1 89.8(5) . . ? C3 C2 P2 113.6(5) . . ? C1 C2 P2 113.0(5) . . ? C3 C2 H2A 112.8 . . ? C1 C2 H2A 112.8 . . ? P2 C2 H2A 112.8 . . ? C2 C3 C4 90.2(5) . . ? C2 C3 P3 117.2(5) . . ? C4 C3 P3 113.8(5) . . ? C2 C3 H3A 111.3 . . ? C4 C3 H3A 111.3 . . ? P3 C3 H3A 111.3 . . ? C1 C4 C3 90.3(5) . . ? C1 C4 P4 116.4(5) . . ? C3 C4 P4 113.8(5) . . ? C1 C4 H4A 111.6 . . ? C3 C4 H4A 111.6 . . ? P4 C4 H4A 111.6 . . ? C5 N1 Ru1 165.8(7) . . ? C7 N2 Ru1 175.6(8) . . ? C1A N3 C1E 117.1(7) . . ? C1A N3 Ru1 127.6(5) . . ? C1E N3 Ru1 115.3(5) . . ? C2A N4 C2E 117.6(7) . . ? C2A N4 Ru1 128.0(6) . . ? C2E N4 Ru1 114.0(5) . . ? C12 C11 C16 119.0(8) . . ? C12 C11 P1 120.1(6) . . ? C16 C11 P1 120.8(7) . . ? C11 C12 C13 120.8(9) . . ? C11 C12 H12A 119.6 . . ? C13 C12 H12A 119.6 . . ? C14 C13 C12 119.7(11) . . ? C14 C13 H13A 120.1 . . ? C12 C13 H13A 120.1 . . ? C15 C14 C13 119.6(10) . . ? C15 C14 H14A 120.2 . . ? C13 C14 H14A 120.2 . . ? C14 C15 C16 122.4(10) . . ? C14 C15 H15A 118.8 . . ? C16 C15 H15A 118.8 . . ? C15 C16 C11 118.3(10) . . ? C15 C16 H16A 120.8 . . ? C11 C16 H16A 120.8 . . ? C26 C21 C22 118.9(8) . . ? C26 C21 P1 118.8(6) . . ? C22 C21 P1 122.2(7) . . ? C21 C22 C23 119.0(10) . . ? C21 C22 H22A 120.5 . . ? C23 C22 H22A 120.5 . . ? C24 C23 C22 120.6(11) . . ? C24 C23 H23A 119.7 . . ? C22 C23 H23A 119.7 . . ? C23 C24 C25 119.0(11) . . ? C23 C24 H24A 120.5 . . ? C25 C24 H24A 120.5 . . ? C26 C25 C24 121.1(10) . . ? C26 C25 H25A 119.4 . . ? C24 C25 H25A 119.4 . . ? C25 C26 C21 121.3(9) . . ? C25 C26 H26A 119.3 . . ? C21 C26 H26A 119.3 . . ? C32 C31 C36 118.9(8) . . ? C32 C31 P2 118.2(7) . . ? C36 C31 P2 122.8(7) . . ? C33 C32 C31 121.4(9) . . ? C33 C32 H32A 119.3 . . ? C31 C32 H32A 119.3 . . ? C34 C33 C32 119.7(10) . . ? C34 C33 H33A 120.2 . . ? C32 C33 H33A 120.2 . . ? C35 C34 C33 120.4(10) . . ? C35 C34 H34A 119.8 . . ? C33 C34 H34A 119.8 . . ? C34 C35 C36 121.8(11) . . ? C34 C35 H35A 119.1 . . ? C36 C35 H35A 119.1 . . ? C35 C36 C31 117.8(10) . . ? C35 C36 H36A 121.1 . . ? C31 C36 H36A 121.1 . . ? C42 C41 C46 118.3(7) . . ? C42 C41 P2 120.3(6) . . ? C46 C41 P2 121.4(6) . . ? C41 C42 C43 121.0(10) . . ? C41 C42 H42A 119.5 . . ? C43 C42 H42A 119.5 . . ? C44 C43 C42 119.2(11) . . ? C44 C43 H43A 120.4 . . ? C42 C43 H43A 120.4 . . ? C45 C44 C43 120.0(9) . . ? C45 C44 H44A 120.0 . . ? C43 C44 H44A 120.0 . . ? C44 C45 C46 122.8(10) . . ? C44 C45 H45A 118.6 . . ? C46 C45 H45A 118.6 . . ? C45 C46 C41 118.7(10) . . ? C45 C46 H46A 120.7 . . ? C41 C46 H46A 120.7 . . ? C56 C51 C52 115.0(12) . . ? C56 C51 P3 125.0(9) . . ? C52 C51 P3 119.8(9) . . ? C51 C52 C53 122.6(14) . . ? C51 C52 H52A 118.7 . . ? C53 C52 H52A 118.7 . . ? C54 C53 C52 121.1(16) . . ? C54 C53 H53A 119.5 . . ? C52 C53 H53A 119.5 . . ? C53 C54 C55 117.3(17) . . ? C53 C54 H54A 121.3 . . ? C55 C54 H54A 121.3 . . ? C54 C55 C56 121.5(18) . . ? C54 C55 H55A 119.3 . . ? C56 C55 H55A 119.3 . . ? C51 C56 C55 122.2(15) . . ? C51 C56 H56A 118.9 . . ? C55 C56 H56A 118.9 . . ? C66 C61 C62 119.6(9) . . ? C66 C61 P3 118.8(7) . . ? C62 C61 P3 121.6(8) . . ? C63 C62 C61 119.0(11) . . ? C63 C62 H62A 120.5 . . ? C61 C62 H62A 120.5 . . ? C64 C63 C62 120.3(11) . . ? C64 C63 H63A 119.8 . . ? C62 C63 H63A 119.8 . . ? C63 C64 C65 122.5(11) . . ? C63 C64 H64A 118.7 . . ? C65 C64 H64A 118.7 . . ? C64 C65 C66 118.6(12) . . ? C64 C65 H65A 120.7 . . ? C66 C65 H65A 120.7 . . ? C61 C66 C65 119.9(10) . . ? C61 C66 H66A 120.1 . . ? C65 C66 H66A 120.1 . . ? C76 C71 C72 119.1(7) . . ? C76 C71 P4 123.1(7) . . ? C72 C71 P4 117.8(6) . . ? C73 C72 C71 120.4(8) . . ? C73 C72 H72A 119.8 . . ? C71 C72 H72A 119.8 . . ? C72 C73 C74 119.1(9) . . ? C72 C73 H73A 120.4 . . ? C74 C73 H73A 120.4 . . ? C75 C74 C73 121.2(9) . . ? C75 C74 H74A 119.4 . . ? C73 C74 H74A 119.4 . . ? C74 C75 C76 119.3(9) . . ? C74 C75 H75A 120.3 . . ? C76 C75 H75A 120.3 . . ? C71 C76 C75 120.8(8) . . ? C71 C76 H76A 119.6 . . ? C75 C76 H76A 119.6 . . ? C86 C81 C82 117.0(9) . . ? C86 C81 P4 124.1(8) . . ? C82 C81 P4 118.8(8) . . ? C81 C82 C83 120.4(11) . . ? C81 C82 H82A 119.8 . . ? C83 C82 H82A 119.8 . . ? C84 C83 C82 122.1(12) . . ? C84 C83 H83A 118.9 . . ? C82 C83 H83A 118.9 . . ? C85 C84 C83 117.9(12) . . ? C85 C84 H84A 121.0 . . ? C83 C84 H84A 121.0 . . ? C84 C85 C86 121.9(14) . . ? C84 C85 H85A 119.0 . . ? C86 C85 H85A 119.0 . . ? C81 C86 C85 120.4(13) . . ? C81 C86 H86A 119.8 . . ? C85 C86 H86A 119.8 . . ? N1 C5 C6 177.5(10) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N2 C7 C8 178.2(12) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N3 C1A C1B 123.6(8) . . ? N3 C1A H1AA 118.2 . . ? C1B C1A H1AA 118.2 . . ? C1C C1B C1A 118.2(9) . . ? C1C C1B H1BA 120.9 . . ? C1A C1B H1BA 120.9 . . ? C1B C1C C1D 120.3(9) . . ? C1B C1C H1CA 119.8 . . ? C1D C1C H1CA 119.8 . . ? C1C C1D C1E 119.6(9) . . ? C1C C1D H1DA 120.2 . . ? C1E C1D H1DA 120.2 . . ? N3 C1E C1D 121.1(9) . . ? N3 C1E C2E 114.9(7) . . ? C1D C1E C2E 123.6(8) . . ? N4 C2A C2B 123.7(9) . . ? N4 C2A H2AA 118.1 . . ? C2B C2A H2AA 118.1 . . ? C2A C2B C2C 118.8(9) . . ? C2A C2B H2BA 120.6 . . ? C2C C2B H2BA 120.6 . . ? C2D C2C C2B 118.9(9) . . ? C2D C2C H2CA 120.5 . . ? C2B C2C H2CA 120.5 . . ? C2C C2D C2E 120.1(10) . . ? C2C C2D H2DA 120.0 . . ? C2E C2D H2DA 120.0 . . ? N4 C2E C2D 120.7(9) . . ? N4 C2E C1E 116.6(7) . . ? C2D C2E C1E 122.5(9) . . ? F6 Sb1 F5 88.8(13) . . ? F6 Sb1 F2 97.3(13) . . ? F5 Sb1 F2 173.8(11) . . ? F6 Sb1 F1 93.6(6) . . ? F5 Sb1 F1 88.7(5) . . ? F2 Sb1 F1 92.1(5) . . ? F6 Sb1 F3 178.3(13) . . ? F5 Sb1 F3 89.5(10) . . ? F2 Sb1 F3 84.4(8) . . ? F1 Sb1 F3 86.6(5) . . ? F6 Sb1 F4 92.7(6) . . ? F5 Sb1 F4 88.1(4) . . ? F2 Sb1 F4 90.5(5) . . ? F1 Sb1 F4 172.9(5) . . ? F3 Sb1 F4 87.0(5) . . ? F9 Sb2 F12 69(5) . . ? F9 Sb2 F11 128(7) . . ? F12 Sb2 F11 91(2) . . ? F9 Sb2 F8 85(5) . . ? F12 Sb2 F8 135(4) . . ? F11 Sb2 F8 77.4(17) . . ? F9 Sb2 F10 131(6) . . ? F12 Sb2 F10 148(5) . . ? F11 Sb2 F10 91(2) . . ? F8 Sb2 F10 76(3) . . ? F9 Sb2 F7 45(7) . . ? F12 Sb2 F7 87.5(18) . . ? F11 Sb2 F7 172.6(17) . . ? F8 Sb2 F7 98.6(16) . . ? F10 Sb2 F7 93.9(18) . . ? Sb2 F9 F7 98(7) . . ? Sb2 F9 F12 64(3) . . ? F7 F9 F12 111(8) . . ? Sb2 F12 F9 48(3) . . ? F16 Sb3 F15 72.8(18) . . ? F16 Sb3 F18 56(3) . . ? F15 Sb3 F18 94(2) . . ? F16 Sb3 F13 52.6(14) . . ? F15 Sb3 F13 112(3) . . ? F18 Sb3 F13 88(2) . . ? F16 Sb3 F14 120.2(15) . . ? F15 Sb3 F14 164(2) . . ? F18 Sb3 F14 87(2) . . ? F13 Sb3 F14 84.2(16) . . ? F16 Sb3 F17 138(3) . . ? F15 Sb3 F17 95.4(16) . . ? F18 Sb3 F17 165(3) . . ? F13 Sb3 F17 100(2) . . ? F14 Sb3 F17 81(2) . . ? Sb3 F16 F13 86.5(19) . . ? Sb3 F16 F18 83(4) . . ? F13 F16 F18 116(3) . . ? Sb3 F16 F15 68.8(17) . . ? F13 F16 F15 131(3) . . ? F18 F16 F15 103(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Ru1 P1 C21 -6.5(3) . . . . ? N1 Ru1 P1 C21 178.6(3) . . . . ? N3 Ru1 P1 C21 -93.2(3) . . . . ? P2 Ru1 P1 C21 85.7(3) . . . . ? N2 Ru1 P1 C11 116.5(4) . . . . ? N1 Ru1 P1 C11 -58.4(4) . . . . ? N3 Ru1 P1 C11 29.8(4) . . . . ? P2 Ru1 P1 C11 -151.3(3) . . . . ? N2 Ru1 P1 C1 -124.0(3) . . . . ? N1 Ru1 P1 C1 61.1(3) . . . . ? N3 Ru1 P1 C1 149.3(3) . . . . ? P2 Ru1 P1 C1 -31.8(3) . . . . ? N2 Ru1 P2 C31 6.2(3) . . . . ? N1 Ru1 P2 C31 178.3(3) . . . . ? N4 Ru1 P2 C31 93.6(3) . . . . ? P1 Ru1 P2 C31 -86.5(3) . . . . ? N2 Ru1 P2 C41 -115.6(4) . . . . ? N1 Ru1 P2 C41 56.5(3) . . . . ? N4 Ru1 P2 C41 -28.2(4) . . . . ? P1 Ru1 P2 C41 151.7(3) . . . . ? N2 Ru1 P2 C2 124.1(3) . . . . ? N1 Ru1 P2 C2 -63.8(3) . . . . ? N4 Ru1 P2 C2 -148.5(3) . . . . ? P1 Ru1 P2 C2 31.4(3) . . . . ? P4 Pt1 P3 C51 -92.8(4) . . . . ? Cl1 Pt1 P3 C51 83.9(4) . . . . ? P4 Pt1 P3 C61 144.4(3) . . . . ? Cl1 Pt1 P3 C61 -38.9(3) . . . . ? P4 Pt1 P3 C3 22.7(3) . . . . ? Cl1 Pt1 P3 C3 -160.6(3) . . . . ? P3 Pt1 P4 C71 -143.3(3) . . . . ? Cl2 Pt1 P4 C71 39.9(3) . . . . ? P3 Pt1 P4 C81 93.2(3) . . . . ? Cl2 Pt1 P4 C81 -83.5(3) . . . . ? P3 Pt1 P4 C4 -22.5(3) . . . . ? Cl2 Pt1 P4 C4 160.7(3) . . . . ? C21 P1 C1 C4 162.1(5) . . . . ? C11 P1 C1 C4 54.8(6) . . . . ? Ru1 P1 C1 C4 -74.1(5) . . . . ? C21 P1 C1 C2 -97.1(6) . . . . ? C11 P1 C1 C2 155.6(5) . . . . ? Ru1 P1 C1 C2 26.7(6) . . . . ? C4 C1 C2 C3 -0.8(5) . . . . ? P1 C1 C2 C3 -117.2(5) . . . . ? C4 C1 C2 P2 114.9(5) . . . . ? P1 C1 C2 P2 -1.4(7) . . . . ? C31 P2 C2 C3 -160.1(5) . . . . ? C41 P2 C2 C3 -55.0(6) . . . . ? Ru1 P2 C2 C3 75.9(5) . . . . ? C31 P2 C2 C1 99.5(6) . . . . ? C41 P2 C2 C1 -155.5(5) . . . . ? Ru1 P2 C2 C1 -24.5(6) . . . . ? C1 C2 C3 C4 0.8(5) . . . . ? P2 C2 C3 C4 -114.3(5) . . . . ? C1 C2 C3 P3 -116.3(5) . . . . ? P2 C2 C3 P3 128.6(4) . . . . ? C51 P3 C3 C2 -154.9(5) . . . . ? C61 P3 C3 C2 -41.2(6) . . . . ? Pt1 P3 C3 C2 85.5(5) . . . . ? C51 P3 C3 C4 101.7(6) . . . . ? C61 P3 C3 C4 -144.6(6) . . . . ? Pt1 P3 C3 C4 -17.8(6) . . . . ? C2 C1 C4 C3 0.8(5) . . . . ? P1 C1 C4 C3 116.6(5) . . . . ? C2 C1 C4 P4 117.8(5) . . . . ? P1 C1 C4 P4 -126.4(4) . . . . ? C2 C3 C4 C1 -0.8(5) . . . . ? P3 C3 C4 C1 119.3(5) . . . . ? C2 C3 C4 P4 -120.0(5) . . . . ? P3 C3 C4 P4 0.1(7) . . . . ? C71 P4 C4 C1 41.1(6) . . . . ? C81 P4 C4 C1 154.7(5) . . . . ? Pt1 P4 C4 C1 -85.4(5) . . . . ? C71 P4 C4 C3 144.2(5) . . . . ? C81 P4 C4 C3 -102.2(6) . . . . ? Pt1 P4 C4 C3 17.7(6) . . . . ? N2 Ru1 N1 C5 7(4) . . . . ? N3 Ru1 N1 C5 57(3) . . . . ? N4 Ru1 N1 C5 -20(3) . . . . ? P2 Ru1 N1 C5 -122(3) . . . . ? P1 Ru1 N1 C5 157(3) . . . . ? N2 Ru1 N3 C1A -80.1(7) . . . . ? N1 Ru1 N3 C1A 107.5(7) . . . . ? N4 Ru1 N3 C1A -167.9(8) . . . . ? P1 Ru1 N3 C1A 12.3(7) . . . . ? N2 Ru1 N3 C1E 100.8(6) . . . . ? N1 Ru1 N3 C1E -71.5(6) . . . . ? N4 Ru1 N3 C1E 13.1(6) . . . . ? P1 Ru1 N3 C1E -166.8(6) . . . . ? N2 Ru1 N4 C2A 86.6(8) . . . . ? N1 Ru1 N4 C2A -97.9(8) . . . . ? N3 Ru1 N4 C2A 173.5(8) . . . . ? P2 Ru1 N4 C2A -5.3(8) . . . . ? N2 Ru1 N4 C2E -101.4(6) . . . . ? N1 Ru1 N4 C2E 74.0(6) . . . . ? N3 Ru1 N4 C2E -14.5(6) . . . . ? P2 Ru1 N4 C2E 166.6(6) . . . . ? C21 P1 C11 C12 163.4(7) . . . . ? C1 P1 C11 C12 -87.4(7) . . . . ? Ru1 P1 C11 C12 34.5(8) . . . . ? C21 P1 C11 C16 -13.1(8) . . . . ? C1 P1 C11 C16 96.1(7) . . . . ? Ru1 P1 C11 C16 -142.0(6) . . . . ? C16 C11 C12 C13 -0.8(14) . . . . ? P1 C11 C12 C13 -177.4(7) . . . . ? C11 C12 C13 C14 1.1(16) . . . . ? C12 C13 C14 C15 0.2(18) . . . . ? C13 C14 C15 C16 -1.9(19) . . . . ? C14 C15 C16 C11 2.2(17) . . . . ? C12 C11 C16 C15 -0.8(14) . . . . ? P1 C11 C16 C15 175.8(8) . . . . ? C11 P1 C21 C26 -70.4(8) . . . . ? C1 P1 C21 C26 -178.9(7) . . . . ? Ru1 P1 C21 C26 61.5(8) . . . . ? C11 P1 C21 C22 106.3(10) . . . . ? C1 P1 C21 C22 -2.1(10) . . . . ? Ru1 P1 C21 C22 -121.8(9) . . . . ? C26 C21 C22 C23 0.0(19) . . . . ? P1 C21 C22 C23 -176.8(12) . . . . ? C21 C22 C23 C24 1(3) . . . . ? C22 C23 C24 C25 -1(3) . . . . ? C23 C24 C25 C26 -1(3) . . . . ? C24 C25 C26 C21 2.5(19) . . . . ? C22 C21 C26 C25 -1.8(16) . . . . ? P1 C21 C26 C25 175.1(8) . . . . ? C41 P2 C31 C32 68.6(7) . . . . ? C2 P2 C31 C32 175.5(6) . . . . ? Ru1 P2 C31 C32 -64.0(7) . . . . ? C41 P2 C31 C36 -110.0(8) . . . . ? C2 P2 C31 C36 -3.1(9) . . . . ? Ru1 P2 C31 C36 117.4(8) . . . . ? C36 C31 C32 C33 3.2(13) . . . . ? P2 C31 C32 C33 -175.4(7) . . . . ? C31 C32 C33 C34 -0.6(15) . . . . ? C32 C33 C34 C35 -1(2) . . . . ? C33 C34 C35 C36 0(2) . . . . ? C34 C35 C36 C31 3(2) . . . . ? C32 C31 C36 C35 -4.2(15) . . . . ? P2 C31 C36 C35 174.4(10) . . . . ? C31 P2 C41 C42 -158.6(7) . . . . ? C2 P2 C41 C42 93.2(7) . . . . ? Ru1 P2 C41 C42 -30.2(8) . . . . ? C31 P2 C41 C46 21.0(7) . . . . ? C2 P2 C41 C46 -87.2(7) . . . . ? Ru1 P2 C41 C46 149.5(6) . . . . ? C46 C41 C42 C43 -1.5(14) . . . . ? P2 C41 C42 C43 178.1(8) . . . . ? C41 C42 C43 C44 0.5(17) . . . . ? C42 C43 C44 C45 -1.1(18) . . . . ? C43 C44 C45 C46 2.9(18) . . . . ? C44 C45 C46 C41 -3.9(15) . . . . ? C42 C41 C46 C45 3.1(13) . . . . ? P2 C41 C46 C45 -176.5(7) . . . . ? C61 P3 C51 C56 -118(2) . . . . ? C3 P3 C51 C56 -4(2) . . . . ? Pt1 P3 C51 C56 114(2) . . . . ? C61 P3 C51 C52 66.2(12) . . . . ? C3 P3 C51 C52 -179.9(12) . . . . ? Pt1 P3 C51 C52 -61.5(12) . . . . ? C56 C51 C52 C53 6(3) . . . . ? P3 C51 C52 C53 -178.3(15) . . . . ? C51 C52 C53 C54 -7(3) . . . . ? C52 C53 C54 C55 5(4) . . . . ? C53 C54 C55 C56 -1(5) . . . . ? C52 C51 C56 C55 -2(4) . . . . ? P3 C51 C56 C55 -178(2) . . . . ? C54 C55 C56 C51 0(6) . . . . ? C51 P3 C61 C66 -167.9(7) . . . . ? C3 P3 C61 C66 79.8(8) . . . . ? Pt1 P3 C61 C66 -43.0(8) . . . . ? C51 P3 C61 C62 9.9(8) . . . . ? C3 P3 C61 C62 -102.4(7) . . . . ? Pt1 P3 C61 C62 134.8(6) . . . . ? C66 C61 C62 C63 0.2(13) . . . . ? P3 C61 C62 C63 -177.5(7) . . . . ? C61 C62 C63 C64 -3.6(16) . . . . ? C62 C63 C64 C65 4.1(19) . . . . ? C63 C64 C65 C66 -1.2(18) . . . . ? C62 C61 C66 C65 2.6(14) . . . . ? P3 C61 C66 C65 -179.5(8) . . . . ? C64 C65 C66 C61 -2.3(15) . . . . ? C81 P4 C71 C76 -15.1(8) . . . . ? C4 P4 C71 C76 97.1(7) . . . . ? Pt1 P4 C71 C76 -141.0(6) . . . . ? C81 P4 C71 C72 164.5(7) . . . . ? C4 P4 C71 C72 -83.3(7) . . . . ? Pt1 P4 C71 C72 38.7(7) . . . . ? C76 C71 C72 C73 -2.7(13) . . . . ? P4 C71 C72 C73 177.6(7) . . . . ? C71 C72 C73 C74 1.7(14) . . . . ? C72 C73 C74 C75 0.5(15) . . . . ? C73 C74 C75 C76 -1.6(16) . . . . ? C72 C71 C76 C75 1.5(13) . . . . ? P4 C71 C76 C75 -178.8(7) . . . . ? C74 C75 C76 C71 0.6(14) . . . . ? C71 P4 C81 C86 98.2(11) . . . . ? C4 P4 C81 C86 -15.2(11) . . . . ? Pt1 P4 C81 C86 -133.2(10) . . . . ? C71 P4 C81 C82 -78.6(9) . . . . ? C4 P4 C81 C82 168.1(8) . . . . ? Pt1 P4 C81 C82 50.0(9) . . . . ? C86 C81 C82 C83 3.3(17) . . . . ? P4 C81 C82 C83 -179.8(10) . . . . ? C81 C82 C83 C84 -2(2) . . . . ? C82 C83 C84 C85 2(2) . . . . ? C83 C84 C85 C86 -3(3) . . . . ? C82 C81 C86 C85 -4(2) . . . . ? P4 C81 C86 C85 178.7(12) . . . . ? C84 C85 C86 C81 5(3) . . . . ? C1E N3 C1A C1B 2.1(13) . . . . ? Ru1 N3 C1A C1B -177.0(7) . . . . ? N3 C1A C1B C1C -0.5(15) . . . . ? C1A C1B C1C C1D -1.4(17) . . . . ? C1B C1C C1D C1E 1.6(17) . . . . ? C1A N3 C1E C1D -1.9(13) . . . . ? Ru1 N3 C1E C1D 177.3(8) . . . . ? C1A N3 C1E C2E 171.1(8) . . . . ? Ru1 N3 C1E C2E -9.8(10) . . . . ? C1C C1D C1E N3 0.1(16) . . . . ? C1C C1D C1E C2E -172.2(10) . . . . ? C2E N4 C2A C2B -0.8(14) . . . . ? Ru1 N4 C2A C2B 170.9(8) . . . . ? N4 C2A C2B C2C -2.4(18) . . . . ? C2A C2B C2C C2D 4(2) . . . . ? C2B C2C C2D C2E -3(2) . . . . ? C2A N4 C2E C2D 2.3(14) . . . . ? Ru1 N4 C2E C2D -170.6(9) . . . . ? C2A N4 C2E C1E -172.9(8) . . . . ? Ru1 N4 C2E C1E 14.3(10) . . . . ? C2C C2D C2E N4 -0.5(19) . . . . ? C2C C2D C2E C1E 174.4(12) . . . . ? N3 C1E C2E N4 -3.1(12) . . . . ? C1D C1E C2E N4 169.6(9) . . . . ? N3 C1E C2E C2D -178.2(10) . . . . ? C1D C1E C2E C2D -5.4(16) . . . . ? F12 Sb2 F7 F9 62(8) . . . . ? F8 Sb2 F7 F9 -74(7) . . . . ? F10 Sb2 F7 F9 -150(8) . . . . ? F12 Sb2 F9 F7 -109(7) . . . . ? F11 Sb2 F9 F7 177(3) . . . . ? F8 Sb2 F9 F7 108(6) . . . . ? F10 Sb2 F9 F7 41(10) . . . . ? F11 Sb2 F9 F12 -74(6) . . . . ? F8 Sb2 F9 F12 -143(5) . . . . ? F10 Sb2 F9 F12 150(6) . . . . ? F7 Sb2 F9 F12 109(7) . . . . ? Sb2 F7 F9 F12 -65(3) . . . . ? F11 Sb2 F12 F9 131(7) . . . . ? F8 Sb2 F12 F9 58(7) . . . . ? F10 Sb2 F12 F9 -135(8) . . . . ? F7 Sb2 F12 F9 -42(7) . . . . ? F7 F9 F12 Sb2 89(7) . . . . ? F15 Sb3 F13 F16 45(2) . . . . ? F18 Sb3 F13 F16 -48(3) . . . . ? F14 Sb3 F13 F16 -136(3) . . . . ? F17 Sb3 F13 F16 145(2) . . . . ? F18 Sb3 F15 F16 53(3) . . . . ? F13 Sb3 F15 F16 -36(2) . . . . ? F14 Sb3 F15 F16 146(8) . . . . ? F17 Sb3 F15 F16 -139(3) . . . . ? F15 Sb3 F16 F13 -137(3) . . . . ? F18 Sb3 F16 F13 117(2) . . . . ? F14 Sb3 F16 F13 54(3) . . . . ? F17 Sb3 F16 F13 -58(3) . . . . ? F15 Sb3 F16 F18 107(2) . . . . ? F13 Sb3 F16 F18 -117(2) . . . . ? F14 Sb3 F16 F18 -63(2) . . . . ? F17 Sb3 F16 F18 -175(3) . . . . ? F18 Sb3 F16 F15 -107(2) . . . . ? F13 Sb3 F16 F15 137(3) . . . . ? F14 Sb3 F16 F15 -170(3) . . . . ? F17 Sb3 F16 F15 79(3) . . . . ? Sb3 F13 F16 F18 80(4) . . . . ? Sb3 F13 F16 F15 -58(3) . . . . ? Sb3 F15 F16 F13 65(3) . . . . ? Sb3 F15 F16 F18 -77(4) . . . . ? F13 F16 F18 Sb3 -83(3) . . . . ? F15 F16 F18 Sb3 66.3(19) . . . . ? F15 Sb3 F18 F16 -67(3) . . . . ? F13 Sb3 F18 F16 45.2(16) . . . . ? F14 Sb3 F18 F16 129.5(16) . . . . ? F17 Sb3 F18 F16 166(8) . . . . ? _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction 0.996 _refine_diff_density_max 0.840 _refine_diff_density_min -0.940 _refine_diff_density_rms 0.110 #===END data_8 _database_code_depnum_ccdc_archive 'CCDC 772260' #TrackingRef '- Xray.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic '[Ru(bpy)(CH3CN)2(dppcb)PdCl2](SbF6)2' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H58 Cl2 N4 P4 Pd Ru, 2(F6 Sb), 2(O)' _chemical_formula_sum 'C66 H58 Cl2 F12 N4 O2 P4 Pd Ru Sb2' _chemical_formula_weight 1812.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 14.4448(6) _cell_length_b 21.0505(9) _cell_length_c 26.0985(9) _cell_angle_alpha 90.00 _cell_angle_beta 99.057(2) _cell_angle_gamma 90.00 _cell_volume 7836.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 243(2) _cell_measurement_reflns_used 386107 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 25.350 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.537 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3568 _exptl_absorpt_coefficient_mu 1.316 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.809 _exptl_absorpt_correction_T_max 0.930 _exptl_absorpt_process_details 'Otwinowski et al, 1997' _diffrn_ambient_temperature 243(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 'Kappa CCD' _diffrn_measurement_method 'phi- and omega-scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _diffrn_reflns_number 24437 _diffrn_reflns_av_R_equivalents 0.0478 _diffrn_reflns_av_sigmaI/netI 0.1776 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 25.34 _reflns_number_total 14350 _reflns_number_gt 6608 _reflns_threshold_expression >3sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'Denzo and Scalepack' _computing_data_reduction 'Denzo and Scalepack' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V6.1' _computing_publication_material 'SHELXTL-NT V6.1' _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^)+(0.054P)^2^+3.3047P] 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 13303 _refine_ls_number_parameters 844 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1114 _refine_ls_R_factor_gt 0.0625 _refine_ls_wR_factor_ref 0.2479 _refine_ls_wR_factor_gt 0.1632 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.020 _refine_ls_shift/su_mean 0.001 _diffrn_measured_fraction_theta_full 1.00 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 Pd1 Pd 0.48798(7) 0.09292(5) 0.21717(3) 0.0429(3) Uani 1 1 d . . . Ru1 Ru 0.26880(7) 0.33794(5) 0.34040(3) 0.0363(3) Uani 1 1 d . . . P1 P 0.2214(2) 0.29014(15) 0.26039(11) 0.0367(7) Uani 1 1 d . . . P2 P 0.2964(2) 0.23305(16) 0.36481(11) 0.0376(7) Uani 1 1 d . . . P3 P 0.5084(2) 0.13042(16) 0.29762(11) 0.0408(8) Uani 1 1 d . . . P4 P 0.4366(2) 0.18968(16) 0.19290(11) 0.0378(7) Uani 1 1 d . . . Cl1 Cl 0.5582(3) -0.00226(19) 0.24892(14) 0.0751(12) Uani 1 1 d . . . Cl2 Cl 0.4723(3) 0.05766(18) 0.13057(12) 0.0651(10) Uani 1 1 d . . . C1 C 0.2929(8) 0.2159(6) 0.2564(4) 0.040(3) Uani 1 1 d . . . H1A H 0.2612 0.1837 0.2321 0.049 Uiso 1 1 calc R . . C2 C 0.3318(8) 0.1889(6) 0.3108(4) 0.036(3) Uani 1 1 d . . . H2A H 0.3175 0.1431 0.3131 0.044 Uiso 1 1 calc R . . C3 C 0.4332(7) 0.1995(6) 0.3007(4) 0.036(3) Uani 1 1 d . . . H3A H 0.4653 0.2314 0.3251 0.043 Uiso 1 1 calc R . . C4 C 0.3956(8) 0.2309(6) 0.2480(4) 0.037(3) Uani 1 1 d . . . H4A H 0.4084 0.2771 0.2481 0.044 Uiso 1 1 calc R . . N1 N 0.4061(7) 0.3535(4) 0.3285(3) 0.027(2) Uani 1 1 d . . . N2 N 0.1396(8) 0.3356(5) 0.3595(4) 0.050(3) Uani 1 1 d . . . N3 N 0.2423(7) 0.4355(5) 0.3217(4) 0.048(3) Uani 1 1 d . . . N4 N 0.3124(7) 0.3858(5) 0.4117(4) 0.047(3) Uani 1 1 d . . . C11 C 0.1005(9) 0.2615(6) 0.2479(4) 0.043(3) Uani 1 1 d . . . C12 C 0.0278(10) 0.3060(7) 0.2489(5) 0.059(4) Uani 1 1 d . . . H12A H 0.0440 0.3483 0.2578 0.071 Uiso 1 1 calc R . . C13 C -0.0629(11) 0.2909(8) 0.2377(6) 0.069(4) Uani 1 1 d . . . H13A H -0.1095 0.3219 0.2384 0.082 Uiso 1 1 calc R . . C14 C -0.0864(12) 0.2299(9) 0.2252(7) 0.085(5) Uani 1 1 d . . . H14A H -0.1494 0.2180 0.2158 0.103 Uiso 1 1 calc R . . C15 C -0.0164(14) 0.1864(9) 0.2268(8) 0.093(6) Uani 1 1 d . . . H15A H -0.0332 0.1435 0.2215 0.111 Uiso 1 1 calc R . . C16 C 0.0768(9) 0.2011(8) 0.2354(6) 0.071(5) Uani 1 1 d . . . H16A H 0.1226 0.1702 0.2327 0.085 Uiso 1 1 calc R . . C21 C 0.2303(9) 0.3323(6) 0.1990(4) 0.042(3) Uani 1 1 d . . . C22 C 0.3017(10) 0.3740(6) 0.1981(4) 0.052(4) Uani 1 1 d . . . H22A H 0.3460 0.3792 0.2283 0.062 Uiso 1 1 calc R . . C23 C 0.3117(11) 0.4097(8) 0.1535(5) 0.066(4) Uani 1 1 d . . . H23A H 0.3594 0.4402 0.1539 0.079 Uiso 1 1 calc R . . C24 C 0.2486(16) 0.3977(9) 0.1096(5) 0.095(6) Uani 1 1 d . . . H24A H 0.2574 0.4152 0.0775 0.114 Uiso 1 1 calc R . . C25 C 0.1713(15) 0.3592(10) 0.1130(6) 0.096(6) Uani 1 1 d . . . H25A H 0.1218 0.3575 0.0850 0.116 Uiso 1 1 calc R . . C26 C 0.1663(9) 0.3247(7) 0.1555(4) 0.054(4) Uani 1 1 d . . . H26A H 0.1178 0.2949 0.1553 0.065 Uiso 1 1 calc R . . C31 C 0.1955(9) 0.1918(6) 0.3811(4) 0.044(3) Uani 1 1 d . . . C32 C 0.1552(11) 0.2105(8) 0.4239(5) 0.061(4) Uani 1 1 d . . . H32A H 0.1805 0.2462 0.4427 0.073 Uiso 1 1 calc R . . C33 C 0.0840(12) 0.1814(9) 0.4397(6) 0.073(5) Uani 1 1 d . . . H33A H 0.0590 0.1967 0.4685 0.087 Uiso 1 1 calc R . . C34 C 0.0475(11) 0.1288(9) 0.4137(7) 0.076(5) Uani 1 1 d . . . H34A H -0.0004 0.1061 0.4261 0.091 Uiso 1 1 calc R . . C35 C 0.0785(13) 0.1091(9) 0.3709(8) 0.093(6) Uani 1 1 d . . . H35A H 0.0495 0.0746 0.3518 0.112 Uiso 1 1 calc R . . C36 C 0.1553(9) 0.1402(8) 0.3544(6) 0.068(4) Uani 1 1 d . . . H36A H 0.1788 0.1255 0.3249 0.082 Uiso 1 1 calc R . . C41 C 0.3894(10) 0.2119(7) 0.4192(4) 0.051(4) Uani 1 1 d . . . C42 C 0.3732(11) 0.1599(7) 0.4512(6) 0.064(4) Uani 1 1 d . . . H42A H 0.3198 0.1340 0.4438 0.077 Uiso 1 1 calc R . . C43 C 0.4418(12) 0.1495(8) 0.4945(6) 0.072(4) Uani 1 1 d . . . H43A H 0.4326 0.1168 0.5177 0.086 Uiso 1 1 calc R . . C44 C 0.5239(14) 0.1862(10) 0.5045(7) 0.094(6) Uani 1 1 d . . . H44A H 0.5717 0.1752 0.5319 0.112 Uiso 1 1 calc R . . C45 C 0.5337(12) 0.2361(9) 0.4754(5) 0.077(5) Uani 1 1 d . . . H45A H 0.5847 0.2638 0.4845 0.092 Uiso 1 1 calc R . . C46 C 0.4680(10) 0.2481(7) 0.4307(5) 0.058(4) Uani 1 1 d . . . H46A H 0.4786 0.2815 0.4084 0.069 Uiso 1 1 calc R . . C51 C 0.4862(11) 0.0745(7) 0.3464(5) 0.054(4) Uani 1 1 d . . . C52 C 0.4043(12) 0.0373(7) 0.3360(6) 0.065(4) Uani 1 1 d . . . H52A H 0.3636 0.0411 0.3043 0.078 Uiso 1 1 calc R . . C53 C 0.3855(13) -0.0043(9) 0.3728(7) 0.088(6) Uani 1 1 d . . . H53A H 0.3304 -0.0287 0.3664 0.106 Uiso 1 1 calc R . . C54 C 0.4436(18) -0.0116(10) 0.4181(7) 0.091(6) Uani 1 1 d . . . H54A H 0.4290 -0.0412 0.4426 0.110 Uiso 1 1 calc R . . C55 C 0.5222(15) 0.0233(10) 0.4287(6) 0.084(5) Uani 1 1 d . . . H55A H 0.5624 0.0175 0.4604 0.101 Uiso 1 1 calc R . . C56 C 0.5441(10) 0.0669(8) 0.3939(5) 0.067(4) Uani 1 1 d . . . H56A H 0.5984 0.0920 0.4021 0.080 Uiso 1 1 calc R . . C61 C 0.6290(9) 0.1579(7) 0.3159(5) 0.056(4) Uani 1 1 d . . . C62 C 0.7032(12) 0.1136(13) 0.3211(9) 0.134(11) Uani 1 1 d . . . H62A H 0.6891 0.0707 0.3133 0.161 Uiso 1 1 calc R . . C63 C 0.7927(15) 0.1300(17) 0.3366(9) 0.133(10) Uani 1 1 d . . . H63A H 0.8406 0.0994 0.3424 0.160 Uiso 1 1 calc R . . C64 C 0.8108(15) 0.1930(15) 0.3437(13) 0.148(11) Uani 1 1 d . . . H64A H 0.8736 0.2061 0.3521 0.178 Uiso 1 1 calc R . . C65 C 0.7465(19) 0.2353(15) 0.3396(19) 0.14(2) Uani 1 1 d . . . H65A H 0.7633 0.2780 0.3463 0.168 Uiso 1 1 calc R . . C66 C 0.6503(14) 0.2194(10) 0.3252(18) 0.09(3) Uani 1 1 d . . . H66A H 0.6034 0.2507 0.3223 0.108 Uiso 1 1 calc R . . C71 C 0.3439(8) 0.1948(6) 0.1374(4) 0.042(3) Uani 1 1 d . . . C72 C 0.2707(9) 0.1490(7) 0.1327(5) 0.051(3) Uani 1 1 d . . . H72A H 0.2716 0.1164 0.1574 0.062 Uiso 1 1 calc R . . C73 C 0.1994(10) 0.1529(8) 0.0922(6) 0.068(4) Uani 1 1 d . . . H73A H 0.1499 0.1235 0.0896 0.081 Uiso 1 1 calc R . . C74 C 0.1983(10) 0.1986(9) 0.0552(5) 0.065(4) Uani 1 1 d . . . H74A H 0.1490 0.1994 0.0271 0.077 Uiso 1 1 calc R . . C75 C 0.2673(13) 0.2433(8) 0.0582(4) 0.075(5) Uani 1 1 d . . . H75A H 0.2650 0.2751 0.0327 0.089 Uiso 1 1 calc R . . C76 C 0.3431(9) 0.2413(7) 0.1005(5) 0.050(3) Uani 1 1 d . . . H76A H 0.3917 0.2714 0.1031 0.060 Uiso 1 1 calc R . . C81 C 0.5330(9) 0.2358(7) 0.1768(5) 0.050(3) Uani 1 1 d . . . C82 C 0.5936(13) 0.2141(10) 0.1495(8) 0.096(6) Uani 1 1 d . . . H82A H 0.5863 0.1728 0.1359 0.115 Uiso 1 1 calc R . . C83 C 0.6720(14) 0.2521(16) 0.1396(10) 0.126(10) Uani 1 1 d . . . H83A H 0.7163 0.2334 0.1215 0.151 Uiso 1 1 calc R . . C84 C 0.6845(16) 0.3109(14) 0.1544(10) 0.127(7) Uani 1 1 d . . . H84A H 0.7341 0.3358 0.1460 0.129 Uiso 1 1 calc R . . C85 C 0.6264(18) 0.3320(13) 0.1804(8) 0.138(11) Uani 1 1 d . . . H85A H 0.6364 0.3729 0.1947 0.166 Uiso 1 1 calc R . . C86 C 0.551(2) 0.3006(13) 0.1895(8) 0.140(10) Uani 1 1 d . . . H86A H 0.5070 0.3228 0.2054 0.167 Uiso 1 1 calc R . . C5 C 0.4739(11) 0.3709(7) 0.3260(5) 0.056(4) Uani 1 1 d . . . C6 C 0.5705(10) 0.3980(8) 0.3245(7) 0.081(5) Uani 1 1 d . . . H6A H 0.5912 0.3858 0.2923 0.097 Uiso 1 1 calc R . . H6B H 0.6141 0.3816 0.3536 0.097 Uiso 1 1 calc R . . H6C H 0.5682 0.4439 0.3267 0.097 Uiso 1 1 calc R . . C7 C 0.0688(10) 0.3390(6) 0.3730(5) 0.049(3) Uani 1 1 d . . . C8 C -0.0189(12) 0.3407(10) 0.3905(7) 0.097(6) Uani 1 1 d . . . H8A H -0.0382 0.3845 0.3934 0.116 Uiso 1 1 calc R . . H8B H -0.0135 0.3202 0.4241 0.116 Uiso 1 1 calc R . . H8C H -0.0651 0.3185 0.3659 0.116 Uiso 1 1 calc R . . C1A C 0.1945(10) 0.4599(6) 0.2775(5) 0.054(4) Uani 1 1 d . . . H1AA H 0.1693 0.4314 0.2513 0.065 Uiso 1 1 calc R . . C1B C 0.1804(11) 0.5218(7) 0.2685(6) 0.070(4) Uani 1 1 d . . . H1BA H 0.1407 0.5362 0.2387 0.084 Uiso 1 1 calc R . . C1C C 0.2256(12) 0.5630(8) 0.3039(7) 0.077(5) Uani 1 1 d . . . H1CA H 0.2234 0.6068 0.2968 0.093 Uiso 1 1 calc R . . C1D C 0.2728(11) 0.5422(6) 0.3482(6) 0.063(4) Uani 1 1 d . . . H1DA H 0.2990 0.5717 0.3734 0.075 Uiso 1 1 calc R . . C1E C 0.2848(8) 0.4768(7) 0.3585(5) 0.049(3) Uani 1 1 d . . . C2A C 0.3351(10) 0.3610(7) 0.4593(5) 0.061(4) Uani 1 1 d . . . H2AA H 0.3218 0.3179 0.4642 0.074 Uiso 1 1 calc R . . C2B C 0.3764(11) 0.3949(7) 0.5007(5) 0.064(4) Uani 1 1 d . . . H2BA H 0.3954 0.3742 0.5326 0.076 Uiso 1 1 calc R . . C2C C 0.3902(11) 0.4555(9) 0.4974(5) 0.074(5) Uani 1 1 d . . . H2CA H 0.4197 0.4791 0.5259 0.089 Uiso 1 1 calc R . . C2D C 0.3597(12) 0.4840(9) 0.4501(6) 0.078(5) Uani 1 1 d . . . H2DA H 0.3647 0.5283 0.4468 0.093 Uiso 1 1 calc R . . C2E C 0.3228(8) 0.4490(7) 0.4083(5) 0.048(3) Uani 1 1 d . . . Sb1 Sb 0.85012(9) 0.49030(6) 0.27858(4) 0.0845(4) Uani 1 1 d . . . F1 F 0.7660(10) 0.5564(7) 0.2625(5) 0.164(6) Uani 1 1 d . . . F2 F 0.9495(8) 0.4349(6) 0.2937(6) 0.136(5) Uani 1 1 d . . . F3 F 0.8109(13) 0.4542(9) 0.2165(6) 0.209(9) Uani 1 1 d . . . F4 F 0.9363(13) 0.5384(12) 0.2493(17) 0.37(2) Uani 1 1 d . . . F5 F 0.7773(19) 0.437(2) 0.3050(12) 0.36(2) Uani 1 1 d . . . F6 F 0.8750(17) 0.5205(13) 0.3431(7) 0.253(13) Uani 1 1 d . . . Sb2 Sb 0.87090(14) 0.23917(17) 0.03383(8) 0.1914(13) Uani 1 1 d D . . F7 F 0.8098(17) 0.1832(11) 0.032(3) 0.38(6) Uani 1 1 d . . . F8 F 0.7675(18) 0.271(2) 0.0359(12) 0.38(2) Uani 1 1 d . . . F9 F 0.903(2) 0.2534(18) 0.0992(9) 0.311(16) Uani 1 1 d . . . F10 F 0.950(3) 0.312(2) 0.029(2) 0.49(3) Uani 1 1 d U . . F11 F 0.955(3) 0.192(2) 0.0185(17) 0.43(3) Uani 1 1 d . . . F12 F 0.802(6) 0.226(4) -0.026(2) 0.38(5) Uani 1 1 d DU . . O1 O 0.809(3) 0.462(3) 0.0160(7) 0.53(5) Uani 1 1 d . . . O2 O 0.102(4) 0.473(3) 0.466(2) 0.51(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 Pd1 0.0544(6) 0.0383(6) 0.0359(5) -0.0034(4) 0.0062(4) 0.0085(5) Ru1 0.0433(6) 0.0316(5) 0.0341(5) -0.0016(4) 0.0063(4) 0.0007(5) P1 0.0395(18) 0.0349(18) 0.0344(16) 0.0004(13) 0.0018(13) 0.0026(14) P2 0.0459(19) 0.0394(19) 0.0277(15) -0.0005(13) 0.0064(13) 0.0001(15) P3 0.048(2) 0.0398(19) 0.0317(16) -0.0031(14) -0.0014(13) 0.0058(16) P4 0.0410(19) 0.0431(19) 0.0292(15) 0.0005(14) 0.0049(12) 0.0025(15) Cl1 0.113(3) 0.052(2) 0.058(2) -0.0068(18) 0.008(2) 0.033(2) Cl2 0.088(3) 0.063(2) 0.0434(18) -0.0120(17) 0.0094(17) 0.015(2) C1 0.045(7) 0.032(7) 0.044(7) -0.001(5) 0.004(5) 0.007(6) C2 0.046(7) 0.029(6) 0.032(6) 0.013(5) -0.002(5) -0.001(5) C3 0.037(7) 0.051(8) 0.019(5) -0.003(5) 0.003(4) 0.000(6) C4 0.048(8) 0.034(7) 0.031(6) -0.003(5) 0.013(5) -0.004(6) N1 0.034(6) 0.022(5) 0.028(5) 0.005(4) 0.012(4) 0.003(4) N2 0.053(7) 0.048(7) 0.048(6) 0.004(5) 0.004(5) 0.007(6) N3 0.058(7) 0.041(6) 0.046(6) 0.005(5) 0.014(5) 0.010(5) N4 0.054(7) 0.039(6) 0.047(6) 0.001(5) 0.007(5) -0.013(5) C11 0.064(9) 0.020(6) 0.043(7) 0.003(5) 0.001(6) -0.010(6) C12 0.055(10) 0.051(9) 0.072(9) -0.019(7) 0.012(7) -0.007(8) C13 0.053(10) 0.066(11) 0.081(11) -0.011(9) -0.007(8) 0.001(8) C14 0.042(10) 0.082(14) 0.128(15) -0.022(11) 0.002(9) -0.017(10) C15 0.084(14) 0.051(11) 0.138(17) -0.004(11) 0.002(11) -0.008(10) C16 0.021(8) 0.066(11) 0.121(13) -0.018(10) -0.004(7) 0.011(7) C21 0.070(9) 0.028(7) 0.030(6) 0.002(5) 0.010(6) -0.008(7) C22 0.083(10) 0.037(8) 0.035(7) 0.019(6) 0.009(6) 0.022(8) C23 0.087(11) 0.073(11) 0.037(8) 0.006(7) 0.012(7) -0.009(9) C24 0.17(2) 0.086(14) 0.025(8) 0.024(8) 0.021(10) 0.003(14) C25 0.118(16) 0.106(16) 0.056(10) 0.020(10) -0.014(10) -0.004(14) C26 0.053(8) 0.076(11) 0.030(7) 0.011(7) -0.002(6) 0.000(7) C31 0.069(9) 0.023(6) 0.038(6) -0.006(5) 0.005(6) 0.001(6) C32 0.075(10) 0.068(10) 0.042(8) 0.005(7) 0.015(7) 0.003(8) C33 0.080(12) 0.074(12) 0.073(10) 0.001(9) 0.039(9) 0.004(10) C34 0.063(11) 0.083(13) 0.092(12) 0.017(11) 0.041(9) -0.001(10) C35 0.075(13) 0.077(13) 0.128(16) -0.045(12) 0.015(11) -0.001(10) C36 0.037(8) 0.077(11) 0.093(11) -0.010(9) 0.020(7) -0.024(8) C41 0.071(10) 0.060(9) 0.021(6) -0.007(6) 0.003(6) 0.029(8) C42 0.069(10) 0.053(9) 0.068(9) 0.002(8) 0.004(8) 0.005(8) C43 0.098(13) 0.048(10) 0.066(10) 0.014(8) 0.006(9) 0.018(9) C44 0.108(16) 0.077(13) 0.082(12) -0.009(11) -0.029(11) 0.013(12) C45 0.091(12) 0.083(12) 0.043(8) 0.016(8) -0.032(7) -0.018(10) C46 0.051(9) 0.068(10) 0.049(8) 0.007(7) -0.007(6) -0.009(8) C51 0.072(10) 0.051(9) 0.042(7) -0.004(6) 0.013(7) 0.021(8) C52 0.084(12) 0.048(9) 0.060(9) 0.020(7) 0.008(8) 0.014(9) C53 0.093(13) 0.092(14) 0.080(12) 0.044(10) 0.013(10) -0.006(10) C54 0.15(2) 0.083(14) 0.053(10) 0.010(9) 0.049(11) 0.036(14) C55 0.097(15) 0.087(14) 0.062(11) 0.017(10) -0.004(10) 0.032(12) C56 0.058(10) 0.094(13) 0.048(8) 0.010(8) 0.008(7) 0.016(9) C61 0.032(8) 0.066(10) 0.068(9) -0.002(8) -0.001(6) 0.012(7) C62 0.040(11) 0.19(3) 0.162(19) -0.127(19) -0.001(11) 0.019(13) C63 0.067(16) 0.19(3) 0.15(2) -0.06(2) 0.019(13) 0.047(17) C64 0.047(13) 0.11(2) 0.29(4) 0.01(2) 0.033(16) 0.022(14) C65 0.045(13) 0.11(2) 0.27(4) 0.01(2) 0.030(16) 0.025(14) C66 0.09(2) 0.11(2) 0.07(6) -0.07(3) 0.03(3) -0.010(15) C71 0.050(8) 0.041(8) 0.035(6) -0.008(6) 0.004(5) 0.010(6) C72 0.061(9) 0.047(9) 0.046(7) 0.002(6) 0.007(6) -0.014(7) C73 0.064(10) 0.071(11) 0.063(9) 0.002(8) -0.007(7) -0.028(8) C74 0.059(10) 0.097(13) 0.033(7) -0.009(8) -0.009(6) -0.008(9) C75 0.119(14) 0.081(12) 0.015(6) 0.006(7) -0.014(7) 0.000(11) C76 0.052(8) 0.059(9) 0.043(7) 0.004(7) 0.018(6) -0.014(7) C81 0.048(8) 0.066(10) 0.037(7) 0.000(6) 0.012(6) -0.004(7) C82 0.095(14) 0.077(13) 0.130(16) 0.018(12) 0.064(13) -0.003(11) C83 0.060(14) 0.18(3) 0.16(2) 0.07(2) 0.077(14) 0.049(16) C84 0.059(14) 0.19(3) 0.15(2) 0.06(2) 0.073(14) 0.049(16) C85 0.14(2) 0.17(2) 0.115(16) -0.043(16) 0.078(15) -0.13(2) C86 0.20(3) 0.13(2) 0.112(17) -0.057(15) 0.087(17) -0.077(19) C5 0.054(10) 0.054(10) 0.063(9) -0.003(7) 0.014(7) 0.011(8) C6 0.050(10) 0.071(12) 0.127(15) -0.007(10) 0.032(9) -0.008(8) C7 0.051(9) 0.044(8) 0.056(8) 0.004(6) 0.022(7) -0.006(7) C8 0.070(12) 0.116(17) 0.117(15) 0.021(12) 0.055(10) 0.014(11) C1A 0.097(11) 0.032(7) 0.035(7) 0.021(6) 0.020(6) 0.027(7) C1B 0.074(11) 0.040(9) 0.089(11) -0.001(8) -0.011(8) -0.013(8) C1C 0.087(12) 0.036(9) 0.103(13) 0.011(9) -0.001(10) 0.016(9) C1D 0.080(11) 0.024(7) 0.082(10) 0.006(7) 0.004(8) -0.023(7) C1E 0.040(8) 0.050(9) 0.056(8) -0.008(7) 0.007(6) -0.017(6) C2A 0.078(10) 0.054(9) 0.053(9) -0.009(7) 0.014(7) -0.015(8) C2B 0.098(12) 0.049(10) 0.046(8) -0.002(7) 0.019(7) -0.022(8) C2C 0.095(12) 0.088(14) 0.036(8) -0.010(8) 0.005(7) -0.025(10) C2D 0.100(13) 0.071(12) 0.066(10) -0.019(9) 0.025(9) 0.000(10) C2E 0.042(8) 0.058(9) 0.044(7) -0.005(7) 0.008(5) -0.025(7) Sb1 0.1024(10) 0.0714(8) 0.0759(7) -0.0079(6) 0.0019(6) 0.0345(7) F1 0.173(13) 0.142(12) 0.151(11) -0.047(10) -0.050(9) 0.095(10) F2 0.090(8) 0.115(10) 0.204(13) -0.012(9) 0.023(8) 0.041(7) F3 0.216(16) 0.206(18) 0.178(14) -0.134(14) -0.049(12) 0.077(14) F4 0.118(14) 0.20(2) 0.78(7) 0.17(3) 0.07(2) 0.011(14) F5 0.23(2) 0.56(6) 0.33(3) 0.12(4) 0.13(2) -0.13(3) F6 0.28(2) 0.31(3) 0.145(14) -0.078(16) -0.028(14) 0.14(2) Sb2 0.1017(15) 0.356(4) 0.1274(16) -0.0344(19) 0.0513(12) -0.0026(19) F7 0.18(2) 0.67(7) 0.30(3) 0.08(4) 0.19(2) 0.06(3) F8 0.19(2) 0.69(7) 0.30(3) 0.09(4) 0.18(2) 0.07(3) F9 0.31(3) 0.46(5) 0.152(17) -0.02(2) 0.012(17) -0.01(3) F10 0.34(4) 0.37(5) 0.84(8) -0.11(5) 0.31(5) -0.17(4) F11 0.37(4) 0.48(6) 0.54(6) -0.11(5) 0.36(5) -0.01(4) F12 0.20(2) 0.68(7) 0.31(3) 0.07(4) 0.18(2) 0.05(3) O1 0.44(5) 1.09(12) 0.066(11) -0.08(3) 0.074(18) -0.56(7) O2 0.37(5) 0.61(11) 0.53(8) -0.08(7) -0.03(5) -0.29(6) _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 Pd1 P3 2.219(3) . ? Pd1 P4 2.225(3) . ? Pd1 Cl1 2.338(4) . ? Pd1 Cl2 2.356(3) . ? Ru1 N2 2.006(12) . ? Ru1 N1 2.081(10) . ? Ru1 N4 2.122(10) . ? Ru1 N3 2.131(10) . ? Ru1 P2 2.315(3) . ? Ru1 P1 2.322(3) . ? P1 C11 1.828(13) . ? P1 C21 1.853(11) . ? P1 C1 1.885(12) . ? P2 C31 1.804(13) . ? P2 C2 1.827(12) . ? P2 C41 1.849(12) . ? P3 C51 1.799(14) . ? P3 C3 1.824(12) . ? P3 C61 1.826(13) . ? P4 C81 1.800(14) . ? P4 C71 1.814(11) . ? P4 C4 1.854(11) . ? C1 C2 1.550(15) . ? C1 C4 1.565(17) . ? C1 H1A 0.9900 . ? C2 C3 1.546(15) . ? C2 H2A 0.9900 . ? C3 C4 1.545(15) . ? C3 H3A 0.9900 . ? C4 H4A 0.9900 . ? N1 C5 1.058(15) . ? N2 C7 1.136(15) . ? N3 C1A 1.346(16) . ? N3 C1E 1.366(16) . ? N4 C2A 1.342(16) . ? N4 C2E 1.343(17) . ? C11 C16 1.343(19) . ? C11 C12 1.411(19) . ? C12 C13 1.335(19) . ? C12 H12A 0.9400 . ? C13 C14 1.35(2) . ? C13 H13A 0.9400 . ? C14 C15 1.36(2) . ? C14 H14A 0.9400 . ? C15 C16 1.36(2) . ? C15 H15A 0.9400 . ? C16 H16A 0.9400 . ? C21 C26 1.356(16) . ? C21 C22 1.357(18) . ? C22 C23 1.414(18) . ? C22 H22A 0.9400 . ? C23 C24 1.37(2) . ? C23 H23A 0.9400 . ? C24 C25 1.39(3) . ? C24 H24A 0.9400 . ? C25 C26 1.34(2) . ? C25 H25A 0.9400 . ? C26 H26A 0.9400 . ? C31 C36 1.369(18) . ? C31 C32 1.396(17) . ? C32 C33 1.32(2) . ? C32 H32A 0.9400 . ? C33 C34 1.36(2) . ? C33 H33A 0.9400 . ? C34 C35 1.33(2) . ? C34 H34A 0.9400 . ? C35 C36 1.41(2) . ? C35 H35A 0.9400 . ? C36 H36A 0.9400 . ? C41 C46 1.360(19) . ? C41 C42 1.42(2) . ? C42 C43 1.40(2) . ? C42 H42A 0.9400 . ? C43 C44 1.41(2) . ? C43 H43A 0.9400 . ? C44 C45 1.32(2) . ? C44 H44A 0.9400 . ? C45 C46 1.405(18) . ? C45 H45A 0.9400 . ? C46 H46A 0.9400 . ? C51 C56 1.392(18) . ? C51 C52 1.41(2) . ? C52 C53 1.36(2) . ? C52 H52A 0.9400 . ? C53 C54 1.35(3) . ? C53 H53A 0.9400 . ? C54 C55 1.34(3) . ? C54 H54A 0.9400 . ? C55 C56 1.36(2) . ? C55 H55A 0.9400 . ? C56 H56A 0.9400 . ? C61 C66 1.34(2) . ? C61 C62 1.41(2) . ? C62 C63 1.34(3) . ? C62 H62A 0.9400 . ? C63 C64 1.36(4) . ? C63 H63A 0.9400 . ? C64 C65 1.28(3) . ? C64 H64A 0.9400 . ? C65 C66 1.42(3) . ? C65 H65A 0.9400 . ? C66 H66A 0.9400 . ? C71 C76 1.372(17) . ? C71 C72 1.422(18) . ? C72 C73 1.357(18) . ? C72 H72A 0.9400 . ? C73 C74 1.36(2) . ? C73 H73A 0.9400 . ? C74 C75 1.36(2) . ? C74 H74A 0.9400 . ? C75 C76 1.429(18) . ? C75 H75A 0.9400 . ? C76 H76A 0.9400 . ? C81 C82 1.30(2) . ? C81 C86 1.42(3) . ? C82 C83 1.44(3) . ? C82 H82A 0.9400 . ? C83 C84 1.30(3) . ? C83 H83A 0.9400 . ? C84 C85 1.24(3) . ? C84 H84A 0.9400 . ? C85 C86 1.32(3) . ? C85 H85A 0.9400 . ? C86 H86A 0.9400 . ? C5 C6 1.51(2) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 H6C 0.9700 . ? C7 C8 1.41(2) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 H8C 0.9700 . ? C1A C1B 1.330(19) . ? C1A H1AA 0.9400 . ? C1B C1C 1.36(2) . ? C1B H1BA 0.9400 . ? C1C C1D 1.32(2) . ? C1C H1CA 0.9400 . ? C1D C1E 1.409(19) . ? C1D H1DA 0.9400 . ? C1E C2E 1.452(18) . ? C2A C2B 1.353(19) . ? C2A H2AA 0.9400 . ? C2B C2C 1.30(2) . ? C2B H2BA 0.9400 . ? C2C C2D 1.38(2) . ? C2C H2CA 0.9400 . ? C2D C2E 1.353(19) . ? C2D H2DA 0.9400 . ? Sb1 F5 1.75(2) . ? Sb1 F6 1.783(16) . ? Sb1 F3 1.798(12) . ? Sb1 F2 1.843(11) . ? Sb1 F1 1.852(11) . ? Sb1 F4 1.86(2) . ? Sb2 F7 1.469(19) . ? Sb2 F8 1.64(3) . ? Sb2 F11 1.67(3) . ? Sb2 F9 1.72(2) . ? Sb2 F12 1.74(6) . ? Sb2 F10 1.93(3) . ? F7 F12 1.77(9) . ? 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 P3 Pd1 P4 86.13(12) . . ? P3 Pd1 Cl1 89.07(12) . . ? P4 Pd1 Cl1 172.72(14) . . ? P3 Pd1 Cl2 176.68(15) . . ? P4 Pd1 Cl2 92.18(12) . . ? Cl1 Pd1 Cl2 92.33(13) . . ? N2 Ru1 N1 170.5(4) . . ? N2 Ru1 N4 87.3(4) . . ? N1 Ru1 N4 84.1(4) . . ? N2 Ru1 N3 86.6(4) . . ? N1 Ru1 N3 87.4(4) . . ? N4 Ru1 N3 76.1(4) . . ? N2 Ru1 P2 92.0(3) . . ? N1 Ru1 P2 93.7(2) . . ? N4 Ru1 P2 101.4(3) . . ? N3 Ru1 P2 177.2(3) . . ? N2 Ru1 P1 93.4(3) . . ? N1 Ru1 P1 95.0(2) . . ? N4 Ru1 P1 177.3(3) . . ? N3 Ru1 P1 101.3(3) . . ? P2 Ru1 P1 81.25(11) . . ? C11 P1 C21 101.5(5) . . ? C11 P1 C1 103.5(6) . . ? C21 P1 C1 103.6(5) . . ? C11 P1 Ru1 116.2(4) . . ? C21 P1 Ru1 121.3(4) . . ? C1 P1 Ru1 108.8(4) . . ? C31 P2 C2 105.8(5) . . ? C31 P2 C41 102.7(6) . . ? C2 P2 C41 102.3(5) . . ? C31 P2 Ru1 114.4(4) . . ? C2 P2 Ru1 109.3(4) . . ? C41 P2 Ru1 120.9(5) . . ? C51 P3 C3 108.5(5) . . ? C51 P3 C61 106.9(7) . . ? C3 P3 C61 106.6(6) . . ? C51 P3 Pd1 115.1(5) . . ? C3 P3 Pd1 109.5(3) . . ? C61 P3 Pd1 109.8(5) . . ? C81 P4 C71 106.4(6) . . ? C81 P4 C4 106.4(6) . . ? C71 P4 C4 107.8(5) . . ? C81 P4 Pd1 108.9(5) . . ? C71 P4 Pd1 116.9(4) . . ? C4 P4 Pd1 109.9(4) . . ? C2 C1 C4 89.3(8) . . ? C2 C1 P1 112.1(8) . . ? C4 C1 P1 112.4(8) . . ? C2 C1 H1A 113.6 . . ? C4 C1 H1A 113.6 . . ? P1 C1 H1A 113.6 . . ? C3 C2 C1 90.4(8) . . ? C3 C2 P2 116.5(8) . . ? C1 C2 P2 114.5(8) . . ? C3 C2 H2A 111.3 . . ? C1 C2 H2A 111.3 . . ? P2 C2 H2A 111.3 . . ? C4 C3 C2 90.2(8) . . ? C4 C3 P3 115.5(7) . . ? C2 C3 P3 118.6(9) . . ? C4 C3 H3A 110.3 . . ? C2 C3 H3A 110.3 . . ? P3 C3 H3A 110.3 . . ? C3 C4 C1 89.9(8) . . ? C3 C4 P4 112.3(8) . . ? C1 C4 P4 116.1(8) . . ? C3 C4 H4A 112.2 . . ? C1 C4 H4A 112.2 . . ? P4 C4 H4A 112.2 . . ? C5 N1 Ru1 167.9(11) . . ? C7 N2 Ru1 173.8(11) . . ? C1A N3 C1E 117.8(11) . . ? C1A N3 Ru1 128.0(9) . . ? C1E N3 Ru1 114.1(8) . . ? C2A N4 C2E 115.7(11) . . ? C2A N4 Ru1 128.5(9) . . ? C2E N4 Ru1 115.7(8) . . ? C16 C11 C12 118.1(12) . . ? C16 C11 P1 123.8(11) . . ? C12 C11 P1 118.0(9) . . ? C13 C12 C11 123.0(14) . . ? C13 C12 H12A 118.5 . . ? C11 C12 H12A 118.5 . . ? C12 C13 C14 118.6(15) . . ? C12 C13 H13A 120.7 . . ? C14 C13 H13A 120.7 . . ? C13 C14 C15 118.3(15) . . ? C13 C14 H14A 120.8 . . ? C15 C14 H14A 120.8 . . ? C14 C15 C16 124.1(17) . . ? C14 C15 H15A 117.9 . . ? C16 C15 H15A 117.9 . . ? C11 C16 C15 117.5(14) . . ? C11 C16 H16A 121.2 . . ? C15 C16 H16A 121.2 . . ? C26 C21 C22 118.8(11) . . ? C26 C21 P1 122.4(10) . . ? C22 C21 P1 118.7(9) . . ? C21 C22 C23 122.4(13) . . ? C21 C22 H22A 118.8 . . ? C23 C22 H22A 118.8 . . ? C24 C23 C22 116.7(15) . . ? C24 C23 H23A 121.6 . . ? C22 C23 H23A 121.6 . . ? C23 C24 C25 119.1(14) . . ? C23 C24 H24A 120.4 . . ? C25 C24 H24A 120.4 . . ? C26 C25 C24 121.2(15) . . ? C26 C25 H25A 119.4 . . ? C24 C25 H25A 119.4 . . ? C25 C26 C21 120.7(15) . . ? C25 C26 H26A 119.6 . . ? C21 C26 H26A 119.6 . . ? C36 C31 C32 115.8(13) . . ? C36 C31 P2 123.7(10) . . ? C32 C31 P2 120.5(10) . . ? C33 C32 C31 124.3(15) . . ? C33 C32 H32A 117.8 . . ? C31 C32 H32A 117.8 . . ? C32 C33 C34 118.9(15) . . ? C32 C33 H33A 120.6 . . ? C34 C33 H33A 120.6 . . ? C35 C34 C33 121.1(16) . . ? C35 C34 H34A 119.5 . . ? C33 C34 H34A 119.5 . . ? C34 C35 C36 119.6(17) . . ? C34 C35 H35A 120.2 . . ? C36 C35 H35A 120.2 . . ? C31 C36 C35 120.2(15) . . ? C31 C36 H36A 119.9 . . ? C35 C36 H36A 119.9 . . ? C46 C41 C42 120.7(12) . . ? C46 C41 P2 121.0(11) . . ? C42 C41 P2 118.1(11) . . ? C43 C42 C41 115.8(14) . . ? C43 C42 H42A 122.1 . . ? C41 C42 H42A 122.1 . . ? C42 C43 C44 122.3(15) . . ? C42 C43 H43A 118.8 . . ? C44 C43 H43A 118.8 . . ? C45 C44 C43 119.6(15) . . ? C45 C44 H44A 120.2 . . ? C43 C44 H44A 120.2 . . ? C44 C45 C46 120.2(16) . . ? C44 C45 H45A 119.9 . . ? C46 C45 H45A 119.9 . . ? C41 C46 C45 120.9(14) . . ? C41 C46 H46A 119.6 . . ? C45 C46 H46A 119.6 . . ? C56 C51 C52 118.4(14) . . ? C56 C51 P3 123.8(13) . . ? C52 C51 P3 117.7(10) . . ? C53 C52 C51 118.5(14) . . ? C53 C52 H52A 120.7 . . ? C51 C52 H52A 120.7 . . ? C54 C53 C52 121.9(19) . . ? C54 C53 H53A 119.1 . . ? C52 C53 H53A 119.1 . . ? C55 C54 C53 120.6(17) . . ? C55 C54 H54A 119.7 . . ? C53 C54 H54A 119.7 . . ? C54 C55 C56 120.6(16) . . ? C54 C55 H55A 119.7 . . ? C56 C55 H55A 119.7 . . ? C55 C56 C51 120.0(17) . . ? C55 C56 H56A 120.0 . . ? C51 C56 H56A 120.0 . . ? C66 C61 C62 118.1(15) . . ? C66 C61 P3 122.3(12) . . ? C62 C61 P3 119.6(13) . . ? C63 C62 C61 123(2) . . ? C63 C62 H62A 118.6 . . ? C61 C62 H62A 118.6 . . ? C62 C63 C64 117(2) . . ? C62 C63 H63A 121.7 . . ? C64 C63 H63A 121.7 . . ? C65 C64 C63 123(2) . . ? C65 C64 H64A 118.4 . . ? C63 C64 H64A 118.4 . . ? C64 C65 C66 122(3) . . ? C64 C65 H65A 119.2 . . ? C66 C65 H65A 119.2 . . ? C61 C66 C65 117.5(19) . . ? C61 C66 H66A 121.3 . . ? C65 C66 H66A 121.3 . . ? C76 C71 C72 119.9(11) . . ? C76 C71 P4 121.8(10) . . ? C72 C71 P4 118.3(9) . . ? C73 C72 C71 119.3(12) . . ? C73 C72 H72A 120.4 . . ? C71 C72 H72A 120.4 . . ? C72 C73 C74 121.2(14) . . ? C72 C73 H73A 119.4 . . ? C74 C73 H73A 119.4 . . ? C73 C74 C75 121.4(12) . . ? C73 C74 H74A 119.3 . . ? C75 C74 H74A 119.3 . . ? C74 C75 C76 119.1(13) . . ? C74 C75 H75A 120.4 . . ? C76 C75 H75A 120.4 . . ? C71 C76 C75 119.0(13) . . ? C71 C76 H76A 120.5 . . ? C75 C76 H76A 120.5 . . ? C82 C81 C86 110.4(16) . . ? C82 C81 P4 123.6(13) . . ? C86 C81 P4 126.0(13) . . ? C81 C82 C83 121(2) . . ? C81 C82 H82A 119.3 . . ? C83 C82 H82A 119.3 . . ? C84 C83 C82 123(2) . . ? C84 C83 H83A 118.3 . . ? C82 C83 H83A 118.3 . . ? C85 C84 C83 115(2) . . ? C85 C84 H84A 122.3 . . ? C83 C84 H84A 122.3 . . ? C84 C85 C86 124(3) . . ? C84 C85 H85A 117.9 . . ? C86 C85 H85A 117.9 . . ? C85 C86 C81 125(2) . . ? C85 C86 H86A 117.7 . . ? C81 C86 H86A 117.7 . . ? N1 C5 C6 177.1(16) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N2 C7 C8 177.6(16) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C1B C1A N3 125.2(14) . . ? C1B C1A H1AA 117.4 . . ? N3 C1A H1AA 117.4 . . ? C1A C1B C1C 117.0(15) . . ? C1A C1B H1BA 121.5 . . ? C1C C1B H1BA 121.5 . . ? C1D C1C C1B 120.8(15) . . ? C1D C1C H1CA 119.6 . . ? C1B C1C H1CA 119.6 . . ? C1C C1D C1E 121.5(14) . . ? C1C C1D H1DA 119.3 . . ? C1E C1D H1DA 119.3 . . ? N3 C1E C1D 117.3(12) . . ? N3 C1E C2E 116.0(12) . . ? C1D C1E C2E 125.6(12) . . ? N4 C2A C2B 123.2(14) . . ? N4 C2A H2AA 118.4 . . ? C2B C2A H2AA 118.4 . . ? C2C C2B C2A 121.2(15) . . ? C2C C2B H2BA 119.4 . . ? C2A C2B H2BA 119.4 . . ? C2B C2C C2D 117.2(15) . . ? C2B C2C H2CA 121.4 . . ? C2D C2C H2CA 121.4 . . ? C2E C2D C2C 120.9(16) . . ? C2E C2D H2DA 119.5 . . ? C2C C2D H2DA 119.5 . . ? N4 C2E C2D 121.3(13) . . ? N4 C2E C1E 115.3(11) . . ? C2D C2E C1E 123.2(14) . . ? F5 Sb1 F6 84.2(15) . . ? F5 Sb1 F3 87.8(15) . . ? F6 Sb1 F3 171.8(13) . . ? F5 Sb1 F2 90.5(14) . . ? F6 Sb1 F2 89.4(8) . . ? F3 Sb1 F2 92.9(7) . . ? F5 Sb1 F1 98.8(15) . . ? F6 Sb1 F1 88.5(8) . . ? F3 Sb1 F1 90.6(6) . . ? F2 Sb1 F1 170.1(7) . . ? F5 Sb1 F4 173.3(16) . . ? F6 Sb1 F4 98.3(17) . . ? F3 Sb1 F4 89.8(16) . . ? F2 Sb1 F4 83.3(8) . . ? F1 Sb1 F4 87.5(9) . . ? F7 Sb2 F8 77.1(18) . . ? F7 Sb2 F11 88.6(18) . . ? F8 Sb2 F11 162(2) . . ? F7 Sb2 F9 103(3) . . ? F8 Sb2 F9 90.1(16) . . ? F11 Sb2 F9 104(2) . . ? F7 Sb2 F12 66(4) . . ? F8 Sb2 F12 73(3) . . ? F11 Sb2 F12 91(3) . . ? F9 Sb2 F12 161(4) . . ? F7 Sb2 F10 175(3) . . ? F8 Sb2 F10 103(2) . . ? F11 Sb2 F10 89.8(19) . . ? F9 Sb2 F10 82(2) . . ? F12 Sb2 F10 109(4) . . ? Sb2 F7 F12 64(3) . . ? Sb2 F12 F7 49.5(15) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Ru1 P1 C11 -6.7(5) . . . . ? N1 Ru1 P1 C11 177.8(5) . . . . ? N3 Ru1 P1 C11 -93.9(5) . . . . ? P2 Ru1 P1 C11 84.8(4) . . . . ? N2 Ru1 P1 C21 117.2(6) . . . . ? N1 Ru1 P1 C21 -58.3(6) . . . . ? N3 Ru1 P1 C21 30.1(6) . . . . ? P2 Ru1 P1 C21 -151.3(5) . . . . ? N2 Ru1 P1 C1 -122.9(5) . . . . ? N1 Ru1 P1 C1 61.5(5) . . . . ? N3 Ru1 P1 C1 149.9(5) . . . . ? P2 Ru1 P1 C1 -31.4(4) . . . . ? N2 Ru1 P2 C31 7.4(5) . . . . ? N1 Ru1 P2 C31 179.8(5) . . . . ? N4 Ru1 P2 C31 95.1(5) . . . . ? P1 Ru1 P2 C31 -85.6(4) . . . . ? N2 Ru1 P2 C2 125.8(5) . . . . ? N1 Ru1 P2 C2 -61.8(5) . . . . ? N4 Ru1 P2 C2 -146.6(5) . . . . ? P1 Ru1 P2 C2 32.7(4) . . . . ? N2 Ru1 P2 C41 -116.1(6) . . . . ? N1 Ru1 P2 C41 56.3(5) . . . . ? N4 Ru1 P2 C41 -28.4(6) . . . . ? P1 Ru1 P2 C41 150.8(5) . . . . ? P4 Pd1 P3 C51 145.0(5) . . . . ? Cl1 Pd1 P3 C51 -40.5(5) . . . . ? P4 Pd1 P3 C3 22.5(4) . . . . ? Cl1 Pd1 P3 C3 -163.0(4) . . . . ? P4 Pd1 P3 C61 -94.3(5) . . . . ? Cl1 Pd1 P3 C61 80.3(5) . . . . ? P3 Pd1 P4 C81 93.5(4) . . . . ? Cl2 Pd1 P4 C81 -83.6(4) . . . . ? P3 Pd1 P4 C71 -145.9(5) . . . . ? Cl2 Pd1 P4 C71 37.0(5) . . . . ? P3 Pd1 P4 C4 -22.6(4) . . . . ? Cl2 Pd1 P4 C4 160.3(4) . . . . ? C11 P1 C1 C2 -99.7(9) . . . . ? C21 P1 C1 C2 154.7(8) . . . . ? Ru1 P1 C1 C2 24.4(9) . . . . ? C11 P1 C1 C4 161.4(7) . . . . ? C21 P1 C1 C4 55.9(9) . . . . ? Ru1 P1 C1 C4 -74.4(7) . . . . ? C4 C1 C2 C3 -3.7(9) . . . . ? P1 C1 C2 C3 -117.7(8) . . . . ? C4 C1 C2 P2 115.9(8) . . . . ? P1 C1 C2 P2 1.9(11) . . . . ? C31 P2 C2 C3 -160.5(8) . . . . ? C41 P2 C2 C3 -53.3(9) . . . . ? Ru1 P2 C2 C3 75.9(8) . . . . ? C31 P2 C2 C1 96.0(9) . . . . ? C41 P2 C2 C1 -156.9(9) . . . . ? Ru1 P2 C2 C1 -27.7(9) . . . . ? C1 C2 C3 C4 3.7(9) . . . . ? P2 C2 C3 C4 -114.1(8) . . . . ? C1 C2 C3 P3 -115.8(8) . . . . ? P2 C2 C3 P3 126.4(7) . . . . ? C51 P3 C3 C4 -144.3(9) . . . . ? C61 P3 C3 C4 100.8(9) . . . . ? Pd1 P3 C3 C4 -18.0(9) . . . . ? C51 P3 C3 C2 -39.0(9) . . . . ? C61 P3 C3 C2 -153.8(8) . . . . ? Pd1 P3 C3 C2 87.4(7) . . . . ? C2 C3 C4 C1 -3.7(9) . . . . ? P3 C3 C4 C1 118.5(8) . . . . ? C2 C3 C4 P4 -122.0(8) . . . . ? P3 C3 C4 P4 0.1(11) . . . . ? C2 C1 C4 C3 3.7(9) . . . . ? P1 C1 C4 C3 117.4(8) . . . . ? C2 C1 C4 P4 118.6(8) . . . . ? P1 C1 C4 P4 -127.7(7) . . . . ? C81 P4 C4 C3 -100.0(9) . . . . ? C71 P4 C4 C3 146.2(8) . . . . ? Pd1 P4 C4 C3 17.7(9) . . . . ? C81 P4 C4 C1 158.6(8) . . . . ? C71 P4 C4 C1 44.8(10) . . . . ? Pd1 P4 C4 C1 -83.7(8) . . . . ? N4 Ru1 N1 C5 -41(5) . . . . ? N3 Ru1 N1 C5 36(5) . . . . ? P2 Ru1 N1 C5 -142(5) . . . . ? P1 Ru1 N1 C5 137(5) . . . . ? N2 Ru1 N3 C1A -81.9(11) . . . . ? N1 Ru1 N3 C1A 105.4(10) . . . . ? N4 Ru1 N3 C1A -170.0(11) . . . . ? P1 Ru1 N3 C1A 10.8(11) . . . . ? N2 Ru1 N3 C1E 102.6(9) . . . . ? N1 Ru1 N3 C1E -70.0(8) . . . . ? N4 Ru1 N3 C1E 14.5(8) . . . . ? P1 Ru1 N3 C1E -164.7(8) . . . . ? N2 Ru1 N4 C2A 82.0(11) . . . . ? N1 Ru1 N4 C2A -102.1(11) . . . . ? N3 Ru1 N4 C2A 169.1(12) . . . . ? P2 Ru1 N4 C2A -9.5(11) . . . . ? N2 Ru1 N4 C2E -101.5(9) . . . . ? N1 Ru1 N4 C2E 74.4(9) . . . . ? N3 Ru1 N4 C2E -14.3(9) . . . . ? P2 Ru1 N4 C2E 167.0(8) . . . . ? C21 P1 C11 C16 102.9(13) . . . . ? C1 P1 C11 C16 -4.3(13) . . . . ? Ru1 P1 C11 C16 -123.4(12) . . . . ? C21 P1 C11 C12 -73.7(11) . . . . ? C1 P1 C11 C12 179.1(10) . . . . ? Ru1 P1 C11 C12 59.9(11) . . . . ? C16 C11 C12 C13 0(2) . . . . ? P1 C11 C12 C13 176.4(12) . . . . ? C11 C12 C13 C14 1(2) . . . . ? C12 C13 C14 C15 3(3) . . . . ? C13 C14 C15 C16 -6(3) . . . . ? C12 C11 C16 C15 -3(2) . . . . ? P1 C11 C16 C15 -179.5(13) . . . . ? C14 C15 C16 C11 6(3) . . . . ? C11 P1 C21 C26 -14.5(12) . . . . ? C1 P1 C21 C26 92.6(12) . . . . ? Ru1 P1 C21 C26 -145.0(10) . . . . ? C11 P1 C21 C22 163.1(10) . . . . ? C1 P1 C21 C22 -89.8(11) . . . . ? Ru1 P1 C21 C22 32.5(12) . . . . ? C26 C21 C22 C23 0(2) . . . . ? P1 C21 C22 C23 -177.7(11) . . . . ? C21 C22 C23 C24 -4(2) . . . . ? C22 C23 C24 C25 10(3) . . . . ? C23 C24 C25 C26 -12(3) . . . . ? C24 C25 C26 C21 9(3) . . . . ? C22 C21 C26 C25 -2(2) . . . . ? P1 C21 C26 C25 175.3(14) . . . . ? C2 P2 C31 C36 -3.2(13) . . . . ? C41 P2 C31 C36 -110.0(12) . . . . ? Ru1 P2 C31 C36 117.1(11) . . . . ? C2 P2 C31 C32 174.9(10) . . . . ? C41 P2 C31 C32 68.1(11) . . . . ? Ru1 P2 C31 C32 -64.8(11) . . . . ? C36 C31 C32 C33 1(2) . . . . ? P2 C31 C32 C33 -177.1(13) . . . . ? C31 C32 C33 C34 1(2) . . . . ? C32 C33 C34 C35 -4(3) . . . . ? C33 C34 C35 C36 5(3) . . . . ? C32 C31 C36 C35 -1(2) . . . . ? P2 C31 C36 C35 177.5(13) . . . . ? C34 C35 C36 C31 -2(3) . . . . ? C31 P2 C41 C46 -159.2(11) . . . . ? C2 P2 C41 C46 91.3(12) . . . . ? Ru1 P2 C41 C46 -30.2(12) . . . . ? C31 P2 C41 C42 15.9(11) . . . . ? C2 P2 C41 C42 -93.5(11) . . . . ? Ru1 P2 C41 C42 144.9(9) . . . . ? C46 C41 C42 C43 1(2) . . . . ? P2 C41 C42 C43 -174.4(11) . . . . ? C41 C42 C43 C44 -3(2) . . . . ? C42 C43 C44 C45 7(3) . . . . ? C43 C44 C45 C46 -8(3) . . . . ? C42 C41 C46 C45 -2(2) . . . . ? P2 C41 C46 C45 172.9(12) . . . . ? C44 C45 C46 C41 6(3) . . . . ? C3 P3 C51 C56 -101.3(12) . . . . ? C61 P3 C51 C56 13.4(14) . . . . ? Pd1 P3 C51 C56 135.7(11) . . . . ? C3 P3 C51 C52 77.3(12) . . . . ? C61 P3 C51 C52 -168.0(11) . . . . ? Pd1 P3 C51 C52 -45.7(12) . . . . ? C56 C51 C52 C53 0(2) . . . . ? P3 C51 C52 C53 -178.7(13) . . . . ? C51 C52 C53 C54 -1(3) . . . . ? C52 C53 C54 C55 1(3) . . . . ? C53 C54 C55 C56 1(3) . . . . ? C54 C55 C56 C51 -2(3) . . . . ? C52 C51 C56 C55 2(2) . . . . ? P3 C51 C56 C55 -179.9(12) . . . . ? C51 P3 C61 C66 -120(3) . . . . ? C3 P3 C61 C66 -4(3) . . . . ? Pd1 P3 C61 C66 114(3) . . . . ? C51 P3 C61 C62 59.1(15) . . . . ? C3 P3 C61 C62 175.0(14) . . . . ? Pd1 P3 C61 C62 -66.4(15) . . . . ? C66 C61 C62 C63 3(4) . . . . ? P3 C61 C62 C63 -177(2) . . . . ? C61 C62 C63 C64 -5(4) . . . . ? C62 C63 C64 C65 5(6) . . . . ? C63 C64 C65 C66 -2(7) . . . . ? C62 C61 C66 C65 0(5) . . . . ? P3 C61 C66 C65 179(3) . . . . ? C64 C65 C66 C61 0(7) . . . . ? C81 P4 C71 C76 -18.0(12) . . . . ? C4 P4 C71 C76 95.7(11) . . . . ? Pd1 P4 C71 C76 -139.9(9) . . . . ? C81 P4 C71 C72 162.1(10) . . . . ? C4 P4 C71 C72 -84.2(11) . . . . ? Pd1 P4 C71 C72 40.2(11) . . . . ? C76 C71 C72 C73 -2(2) . . . . ? P4 C71 C72 C73 178.3(11) . . . . ? C71 C72 C73 C74 2(2) . . . . ? C72 C73 C74 C75 -2(3) . . . . ? C73 C74 C75 C76 1(2) . . . . ? C72 C71 C76 C75 0.9(19) . . . . ? P4 C71 C76 C75 -179.0(10) . . . . ? C74 C75 C76 C71 -1(2) . . . . ? C71 P4 C81 C82 -83.0(15) . . . . ? C4 P4 C81 C82 162.2(14) . . . . ? Pd1 P4 C81 C82 43.8(15) . . . . ? C71 P4 C81 C86 93.7(17) . . . . ? C4 P4 C81 C86 -21.1(18) . . . . ? Pd1 P4 C81 C86 -139.4(16) . . . . ? C86 C81 C82 C83 6(3) . . . . ? P4 C81 C82 C83 -177.3(15) . . . . ? C81 C82 C83 C84 -4(4) . . . . ? C82 C83 C84 C85 4(4) . . . . ? C83 C84 C85 C86 -6(4) . . . . ? C84 C85 C86 C81 9(5) . . . . ? C82 C81 C86 C85 -8(3) . . . . ? P4 C81 C86 C85 174.9(19) . . . . ? C1E N3 C1A C1B -5(2) . . . . ? Ru1 N3 C1A C1B 179.8(11) . . . . ? N3 C1A C1B C1C 7(2) . . . . ? C1A C1B C1C C1D -8(3) . . . . ? C1B C1C C1D C1E 6(3) . . . . ? C1A N3 C1E C1D 2.2(17) . . . . ? Ru1 N3 C1E C1D 178.2(10) . . . . ? C1A N3 C1E C2E 170.8(11) . . . . ? Ru1 N3 C1E C2E -13.2(14) . . . . ? C1C C1D C1E N3 -3(2) . . . . ? C1C C1D C1E C2E -170.2(14) . . . . ? C2E N4 C2A C2B -8(2) . . . . ? Ru1 N4 C2A C2B 168.9(11) . . . . ? N4 C2A C2B C2C 5(2) . . . . ? C2A C2B C2C C2D 1(2) . . . . ? C2B C2C C2D C2E -4(2) . . . . ? C2A N4 C2E C2D 4.1(19) . . . . ? Ru1 N4 C2E C2D -172.9(11) . . . . ? C2A N4 C2E C1E -171.0(11) . . . . ? Ru1 N4 C2E C1E 12.0(14) . . . . ? C2C C2D C2E N4 2(2) . . . . ? C2C C2D C2E C1E 176.4(13) . . . . ? N3 C1E C2E N4 1.0(17) . . . . ? C1D C1E C2E N4 168.5(13) . . . . ? N3 C1E C2E C2D -174.1(13) . . . . ? C1D C1E C2E C2D -7(2) . . . . ? F8 Sb2 F7 F12 77(3) . . . . ? F11 Sb2 F7 F12 -92(4) . . . . ? F9 Sb2 F7 F12 164(4) . . . . ? F8 Sb2 F12 F7 -83(3) . . . . ? F11 Sb2 F12 F7 88(2) . . . . ? F9 Sb2 F12 F7 -59(9) . . . . ? F10 Sb2 F12 F7 178(2) . . . . ? _diffrn_reflns_theta_full 25.34 _diffrn_measured_fraction 0.994 _refine_diff_density_max 0.690 _refine_diff_density_min -1.050 _refine_diff_density_rms 0.100 #===END data_9 _database_code_depnum_ccdc_archive 'CCDC 772261' #TrackingRef '- Xray.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic '[Ru(bpy)(CH3CN)2(dppcb)Os(bpy)2](PF6)4' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C86 H74 N8 Os P4 Ru, 4(F6 P), 1.5(C2 N)' _chemical_formula_sum 'C89 H74 F24 N9.5 Os P8 Ru' _chemical_formula_weight 2271.64 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' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.5536(4) _cell_length_b 14.8181(4) _cell_length_c 28.5615(7) _cell_angle_alpha 77.347(1) _cell_angle_beta 86.351(2) _cell_angle_gamma 63.021(1) _cell_volume 4983.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 243(2) _cell_measurement_reflns_used 323805 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 25.350 _exptl_crystal_description prism _exptl_crystal_colour 'red orange' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.514 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2261.0 _exptl_absorpt_coefficient_mu 1.646 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.657 _exptl_absorpt_correction_T_max 0.860 _exptl_absorpt_process_details 'Otwinowski et al, 1997' _diffrn_ambient_temperature 243(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 'Kappa CCD' _diffrn_measurement_method 'phi- and omega-scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _diffrn_reflns_number 28777 _diffrn_reflns_av_R_equivalents 0.0493 _diffrn_reflns_av_sigmaI/netI 0.1147 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 25.38 _reflns_number_total 18305 _reflns_number_gt 11718 _reflns_threshold_expression >3sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'Denzo and Scalepack' _computing_data_reduction 'Denzo and Scalepack' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V6.1' _computing_publication_material 'SHELXTL-NT V6.1' _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^)+(0.0896P)^2^+2.0872P] 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 17396 _refine_ls_number_parameters 1156 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0889 _refine_ls_R_factor_gt 0.0583 _refine_ls_wR_factor_ref 0.2118 _refine_ls_wR_factor_gt 0.1488 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _diffrn_measured_fraction_theta_full 1.00 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 Os1 Os 0.58123(3) 0.21631(3) 0.630742(14) 0.04164(15) Uani 1 1 d . . . Ru1 Ru 0.87233(8) -0.18553(7) 0.84649(3) 0.0563(3) Uani 1 1 d . . . P1 P 0.7620(2) 0.11389(19) 0.66131(9) 0.0398(6) Uani 1 1 d . . . P2 P 0.5391(2) 0.0969(2) 0.68362(9) 0.0425(6) Uani 1 1 d . . . P3 P 0.7230(2) -0.1724(2) 0.80469(10) 0.0524(7) Uani 1 1 d . . . P4 P 0.9392(2) -0.1678(2) 0.77050(9) 0.0463(6) Uani 1 1 d . . . C1 C 0.7633(8) 0.0253(7) 0.7199(3) 0.044(2) Uani 1 1 d . . . H1A H 0.7896 0.0439 0.7461 0.053 Uiso 1 1 calc R . . C2 C 0.6509(8) 0.0225(7) 0.7336(3) 0.042(2) Uani 1 1 d . . . H2A H 0.6247 0.0465 0.7638 0.050 Uiso 1 1 calc R . . C3 C 0.7108(8) -0.0977(8) 0.7428(3) 0.048(2) Uani 1 1 d . . . H3A H 0.6827 -0.1235 0.7202 0.057 Uiso 1 1 calc R . . C4 C 0.8220(7) -0.0947(7) 0.7259(3) 0.039(2) Uani 1 1 d . . . H4A H 0.8425 -0.1149 0.6946 0.046 Uiso 1 1 calc R . . N1 N 0.5683(7) 0.3108(6) 0.6781(3) 0.047(2) Uani 1 1 d . . . N2 N 0.6095(6) 0.3362(6) 0.5862(3) 0.047(2) Uani 1 1 d . . . N3 N 0.4139(6) 0.3079(6) 0.6058(3) 0.0444(19) Uani 1 1 d . . . N4 N 0.5774(7) 0.1642(6) 0.5691(3) 0.0437(19) Uani 1 1 d . . . N5 N 0.8035(9) -0.0299(8) 0.8448(3) 0.060(2) Uani 1 1 d . . . N6 N 0.9499(10) -0.3404(10) 0.8566(4) 0.078(3) Uani 1 1 d . . . N7 N 0.8170(11) -0.1973(10) 0.9180(3) 0.087(3) Uani 1 1 d . . . N8 N 1.0036(10) -0.1946(9) 0.8886(4) 0.080(3) Uani 1 1 d . . . C11 C 0.8226(8) 0.1934(8) 0.6770(4) 0.049(3) Uani 1 1 d . . . C12 C 0.8391(10) 0.1996(9) 0.7223(4) 0.062(3) Uani 1 1 d . . . H12A H 0.8257 0.1563 0.7485 0.075 Uiso 1 1 calc R . . C13 C 0.8755(10) 0.2687(10) 0.7306(5) 0.069(3) Uani 1 1 d . . . H13A H 0.8847 0.2725 0.7623 0.082 Uiso 1 1 calc R . . C14 C 0.8975(10) 0.3300(10) 0.6941(5) 0.072(4) Uani 1 1 d . . . H14A H 0.9229 0.3759 0.7002 0.087 Uiso 1 1 calc R . . C15 C 0.8827(10) 0.3254(9) 0.6474(5) 0.070(3) Uani 1 1 d . . . H15A H 0.8987 0.3675 0.6214 0.084 Uiso 1 1 calc R . . C16 C 0.8442(9) 0.2582(9) 0.6394(4) 0.058(3) Uani 1 1 d . . . H16A H 0.8322 0.2563 0.6076 0.070 Uiso 1 1 calc R . . C21 C 0.8690(8) 0.0303(8) 0.6261(4) 0.047(2) Uani 1 1 d . . . C22 C 0.8537(10) -0.0474(9) 0.6126(4) 0.061(3) Uani 1 1 d . . . H22A H 0.7923 -0.0584 0.6236 0.073 Uiso 1 1 calc R . . C23 C 0.9267(12) -0.1089(10) 0.5834(5) 0.084(4) Uani 1 1 d . . . H23A H 0.9150 -0.1613 0.5751 0.101 Uiso 1 1 calc R . . C24 C 1.0144(12) -0.0935(11) 0.5671(5) 0.087(4) Uani 1 1 d . . . H24A H 1.0632 -0.1344 0.5468 0.104 Uiso 1 1 calc R . . C25 C 1.0321(12) -0.0208(12) 0.5796(6) 0.096(5) Uani 1 1 d . . . H25A H 1.0939 -0.0113 0.5680 0.115 Uiso 1 1 calc R . . C26 C 0.9617(10) 0.0414(11) 0.6093(5) 0.077(4) Uani 1 1 d . . . H26A H 0.9771 0.0914 0.6180 0.093 Uiso 1 1 calc R . . C31 C 0.4053(8) 0.1539(8) 0.7126(4) 0.050(3) Uani 1 1 d . . . C32 C 0.3108(9) 0.1878(8) 0.6837(4) 0.058(3) Uani 1 1 d . . . H32A H 0.3194 0.1776 0.6521 0.070 Uiso 1 1 calc R . . C33 C 0.2063(9) 0.2353(9) 0.6997(5) 0.067(3) Uani 1 1 d . . . H33A H 0.1440 0.2600 0.6790 0.081 Uiso 1 1 calc R . . C34 C 0.1939(10) 0.2461(9) 0.7460(5) 0.075(4) Uani 1 1 d . . . H34A H 0.1227 0.2756 0.7581 0.090 Uiso 1 1 calc R . . C35 C 0.2856(12) 0.2140(10) 0.7751(5) 0.077(4) Uani 1 1 d . . . H35A H 0.2767 0.2228 0.8069 0.093 Uiso 1 1 calc R . . C36 C 0.3913(9) 0.1686(9) 0.7580(4) 0.060(3) Uani 1 1 d . . . H36A H 0.4533 0.1480 0.7782 0.072 Uiso 1 1 calc R . . C41 C 0.5251(8) -0.0090(8) 0.6660(4) 0.048(2) Uani 1 1 d . . . C42 C 0.5859(10) -0.0500(9) 0.6283(4) 0.063(3) Uani 1 1 d . . . H42A H 0.6263 -0.0191 0.6094 0.075 Uiso 1 1 calc R . . C43 C 0.5851(11) -0.1377(11) 0.6194(5) 0.079(4) Uani 1 1 d . . . H43A H 0.6288 -0.1681 0.5950 0.095 Uiso 1 1 calc R . . C44 C 0.5250(13) -0.1807(11) 0.6439(6) 0.085(4) Uani 1 1 d . . . H44A H 0.5240 -0.2385 0.6359 0.102 Uiso 1 1 calc R . . C45 C 0.4662(11) -0.1411(11) 0.6799(5) 0.076(4) Uani 1 1 d . . . H45A H 0.4255 -0.1725 0.6983 0.091 Uiso 1 1 calc R . . C46 C 0.4652(10) -0.0516(9) 0.6904(4) 0.064(3) Uani 1 1 d . . . H46A H 0.4214 -0.0222 0.7150 0.077 Uiso 1 1 calc R . . C51 C 0.5833(10) -0.1128(10) 0.8268(4) 0.068(3) Uani 1 1 d . . . C52 C 0.5542(12) -0.0397(11) 0.8547(5) 0.078(4) Uani 1 1 d . . . H52A H 0.6079 -0.0208 0.8621 0.094 Uiso 1 1 calc R . . C53 C 0.4531(16) 0.0051(14) 0.8716(6) 0.100(5) Uani 1 1 d . . . H53A H 0.4366 0.0536 0.8909 0.120 Uiso 1 1 calc R . . C54 C 0.3734(15) -0.0207(15) 0.8602(7) 0.112(6) Uani 1 1 d . . . H54A H 0.3016 0.0109 0.8715 0.134 Uiso 1 1 calc R . . C55 C 0.3984(14) -0.0917(14) 0.8327(7) 0.102(5) Uani 1 1 d . . . H55A H 0.3445 -0.1104 0.8254 0.122 Uiso 1 1 calc R . . C56 C 0.5010(12) -0.1353(12) 0.8158(5) 0.088(4) Uani 1 1 d . . . H56A H 0.5167 -0.1826 0.7959 0.106 Uiso 1 1 calc R . . C61 C 0.7358(10) -0.2965(9) 0.7966(4) 0.061(3) Uani 1 1 d . . . C62 C 0.7446(15) -0.3723(11) 0.8374(5) 0.099(5) Uani 1 1 d . . . H62A H 0.7446 -0.3578 0.8678 0.119 Uiso 1 1 calc R . . C63 C 0.7530(16) -0.4647(13) 0.8348(7) 0.111(6) Uani 1 1 d . . . H63A H 0.7570 -0.5122 0.8634 0.133 Uiso 1 1 calc R . . C64 C 0.7559(16) -0.4916(12) 0.7922(7) 0.110(6) Uani 1 1 d . . . H64A H 0.7619 -0.5568 0.7910 0.132 Uiso 1 1 calc R . . C65 C 0.7500(13) -0.4208(12) 0.7506(6) 0.097(5) Uani 1 1 d . . . H65A H 0.7529 -0.4380 0.7206 0.116 Uiso 1 1 calc R . . C66 C 0.7395(11) -0.3233(10) 0.7531(5) 0.076(4) Uani 1 1 d . . . H66A H 0.7349 -0.2755 0.7246 0.091 Uiso 1 1 calc R . . C71 C 1.0271(8) -0.1026(8) 0.7536(4) 0.050(3) Uani 1 1 d . . . C72 C 1.0310(10) -0.0340(9) 0.7793(4) 0.065(3) Uani 1 1 d . . . H72A H 0.9869 -0.0205 0.8061 0.078 Uiso 1 1 calc R . . C73 C 1.0979(11) 0.0142(10) 0.7664(5) 0.075(4) Uani 1 1 d . . . H73A H 1.1000 0.0599 0.7840 0.091 Uiso 1 1 calc R . . C74 C 1.1603(11) -0.0057(11) 0.7277(5) 0.080(4) Uani 1 1 d . . . H74A H 1.2071 0.0260 0.7192 0.096 Uiso 1 1 calc R . . C75 C 1.1585(11) -0.0696(12) 0.7005(6) 0.086(4) Uani 1 1 d . . . H75A H 1.2020 -0.0805 0.6734 0.104 Uiso 1 1 calc R . . C76 C 1.0916(10) -0.1184(11) 0.7135(4) 0.070(3) Uani 1 1 d . . . H76A H 1.0898 -0.1628 0.6949 0.084 Uiso 1 1 calc R . . C81 C 1.0216(9) -0.2906(8) 0.7522(4) 0.053(3) Uani 1 1 d . . . C82 C 0.9861(10) -0.3253(9) 0.7198(4) 0.067(3) Uani 1 1 d . . . H82A H 0.9154 -0.2850 0.7047 0.081 Uiso 1 1 calc R . . C83 C 1.0563(15) -0.4222(13) 0.7092(7) 0.108(5) Uani 1 1 d . . . H83A H 1.0312 -0.4460 0.6868 0.130 Uiso 1 1 calc R . . C84 C 1.1592(15) -0.4826(11) 0.7301(6) 0.105(5) Uani 1 1 d . . . H84A H 1.2045 -0.5473 0.7225 0.126 Uiso 1 1 calc R . . C85 C 1.1943(14) -0.4491(12) 0.7612(6) 0.113(6) Uani 1 1 d . . . H85A H 1.2653 -0.4901 0.7760 0.136 Uiso 1 1 calc R . . C86 C 1.1274(12) -0.3535(10) 0.7723(6) 0.099(5) Uani 1 1 d . . . H86A H 1.1550 -0.3306 0.7942 0.119 Uiso 1 1 calc R . . C1A C 0.5471(10) 0.2962(9) 0.7244(4) 0.059(3) Uani 1 1 d . . . H1AA H 0.5404 0.2357 0.7383 0.070 Uiso 1 1 calc R . . C1B C 0.5340(11) 0.3640(11) 0.7538(5) 0.076(4) Uani 1 1 d . . . H1BA H 0.5137 0.3523 0.7858 0.091 Uiso 1 1 calc R . . C1C C 0.5517(13) 0.4479(12) 0.7348(6) 0.091(4) Uani 1 1 d . . . H1CA H 0.5459 0.4943 0.7538 0.109 Uiso 1 1 calc R . . C1D C 0.5785(12) 0.4641(11) 0.6868(5) 0.081(4) Uani 1 1 d . . . H1DA H 0.5918 0.5212 0.6733 0.097 Uiso 1 1 calc R . . C1E C 0.5855(10) 0.3968(8) 0.6596(4) 0.058(3) Uani 1 1 d . . . C2A C 0.6302(10) 0.3458(9) 0.5394(4) 0.063(3) Uani 1 1 d . . . H2AA H 0.6316 0.2967 0.5231 0.075 Uiso 1 1 calc R . . C2B C 0.6502(12) 0.4300(11) 0.5140(4) 0.075(4) Uani 1 1 d . . . H2BA H 0.6657 0.4356 0.4813 0.091 Uiso 1 1 calc R . . C2C C 0.6469(13) 0.5012(12) 0.5371(6) 0.093(5) Uani 1 1 d . . . H2CA H 0.6602 0.5567 0.5207 0.112 Uiso 1 1 calc R . . C2D C 0.6247(10) 0.4923(9) 0.5830(5) 0.068(3) Uani 1 1 d . . . H2DA H 0.6214 0.5432 0.5986 0.082 Uiso 1 1 calc R . . C2E C 0.6062(8) 0.4123(8) 0.6092(4) 0.050(3) Uani 1 1 d . . . C3A C 0.3384(8) 0.3892(8) 0.6227(4) 0.053(3) Uani 1 1 d . . . H3AA H 0.3611 0.4098 0.6471 0.063 Uiso 1 1 calc R . . C3B C 0.2321(10) 0.4426(10) 0.6065(5) 0.070(3) Uani 1 1 d . . . H3BA H 0.1829 0.5007 0.6185 0.084 Uiso 1 1 calc R . . C3C C 0.1959(10) 0.4106(10) 0.5717(4) 0.070(3) Uani 1 1 d . . . H3CA H 0.1210 0.4440 0.5612 0.085 Uiso 1 1 calc R . . C3D C 0.2725(10) 0.3283(10) 0.5527(4) 0.066(3) Uani 1 1 d . . . H3DA H 0.2511 0.3070 0.5281 0.079 Uiso 1 1 calc R . . C3E C 0.3793(8) 0.2790(8) 0.5704(3) 0.045(2) Uani 1 1 d . . . C4A C 0.6617(10) 0.1109(9) 0.5446(4) 0.065(3) Uani 1 1 d . . . H4AA H 0.7334 0.0957 0.5546 0.077 Uiso 1 1 calc R . . C4B C 0.6504(12) 0.0761(10) 0.5048(5) 0.080(4) Uani 1 1 d . . . H4BA H 0.7132 0.0358 0.4893 0.096 Uiso 1 1 calc R . . C4C C 0.5470(12) 0.1014(12) 0.4886(5) 0.087(4) Uani 1 1 d . . . H4CA H 0.5371 0.0757 0.4629 0.104 Uiso 1 1 calc R . . C4D C 0.4588(12) 0.1641(11) 0.5102(5) 0.077(4) Uani 1 1 d . . . H4DA H 0.3871 0.1848 0.4982 0.093 Uiso 1 1 calc R . . C4E C 0.4712(9) 0.1987(8) 0.5496(4) 0.050(3) Uani 1 1 d . . . C5 C 0.7701(12) 0.0494(12) 0.8510(5) 0.080(4) Uani 1 1 d . . . C6 C 0.7245(18) 0.1543(14) 0.8613(8) 0.132(7) Uani 1 1 d . . . H6A H 0.6444 0.1875 0.8573 0.198 Uiso 1 1 calc R . . H6B H 0.7538 0.1952 0.8392 0.198 Uiso 1 1 calc R . . H6C H 0.7455 0.1489 0.8940 0.198 Uiso 1 1 calc R . . C7 C 0.9952(15) -0.4234(14) 0.8615(7) 0.109(6) Uani 1 1 d . . . C8 C 1.0605(18) -0.5421(14) 0.8659(9) 0.159(9) Uani 1 1 d . . . H8A H 1.0220 -0.5644 0.8471 0.191 Uiso 1 1 calc R . . H8B H 1.0660 -0.5769 0.8993 0.191 Uiso 1 1 calc R . . H8C H 1.1342 -0.5592 0.8541 0.191 Uiso 1 1 calc R . . C5A C 0.7337(15) -0.2141(13) 0.9343(5) 0.101(5) Uani 1 1 d . . . H5AA H 0.6959 -0.2289 0.9130 0.121 Uiso 1 1 calc R . . C5B C 0.6957(18) -0.2119(19) 0.9807(7) 0.146(8) Uani 1 1 d . . . H5BA H 0.6386 -0.2302 0.9909 0.176 Uiso 1 1 calc R . . C5C C 0.744(3) -0.183(3) 1.0106(7) 0.150(17) Uani 1 1 d . . . H5CA H 0.7143 -0.1702 1.0405 0.180 Uiso 1 1 calc R . . C5D C 0.841(2) -0.171(2) 0.9956(7) 0.175(11) Uani 1 1 d . . . H5DA H 0.8817 -0.1587 1.0166 0.210 Uiso 1 1 calc R . . C5E C 0.8714(17) -0.1782(14) 0.9490(5) 0.111(6) Uani 1 1 d . . . C6A C 1.1038(14) -0.2069(13) 0.8751(5) 0.094(5) Uani 1 1 d . . . H6AA H 1.1266 -0.2232 0.8449 0.113 Uiso 1 1 calc R . . C6B C 1.1742(18) -0.1972(19) 0.9026(6) 0.143(8) Uani 1 1 d . . . H6BA H 1.2443 -0.2079 0.8910 0.171 Uiso 1 1 calc R . . C6C C 1.149(2) -0.174(2) 0.9444(8) 0.177(12) Uani 1 1 d . . . H6CA H 1.1973 -0.1631 0.9622 0.212 Uiso 1 1 calc R . . C6D C 1.048(2) -0.165(2) 0.9619(7) 0.155(9) Uani 1 1 d . . . H6DA H 1.0271 -0.1521 0.9928 0.186 Uiso 1 1 calc R . . C6E C 0.9773(16) -0.1749(15) 0.9318(5) 0.108(5) Uani 1 1 d . . . P5 P 0.8640(3) 0.6231(3) 0.58764(15) 0.0800(10) Uani 1 1 d . . . F1 F 0.9351(11) 0.5185(8) 0.6245(4) 0.147(4) Uani 1 1 d . . . F2 F 0.9733(7) 0.6342(7) 0.5797(4) 0.123(3) Uani 1 1 d . . . F3 F 0.8893(10) 0.5572(8) 0.5482(4) 0.159(5) Uani 1 1 d . . . F4 F 0.8007(8) 0.7277(7) 0.5486(3) 0.118(3) Uani 1 1 d . . . F5 F 0.7521(10) 0.6166(11) 0.5997(6) 0.184(6) Uani 1 1 d . . . F6 F 0.8383(8) 0.6906(7) 0.6264(3) 0.116(3) Uani 1 1 d . . . P6 P 0.3213(4) 0.7075(3) 0.60463(18) 0.0937(12) Uani 1 1 d . . . F7 F 0.3886(12) 0.6764(9) 0.6538(5) 0.185(6) Uani 1 1 d . . . F8 F 0.3596(9) 0.5888(7) 0.6043(4) 0.136(4) Uani 1 1 d . . . F9 F 0.2161(11) 0.7168(10) 0.6317(4) 0.150(4) Uani 1 1 d . . . F10 F 0.2602(8) 0.7409(8) 0.5541(3) 0.127(3) Uani 1 1 d . . . F11 F 0.2845(8) 0.8238(7) 0.6029(4) 0.120(3) Uani 1 1 d . . . F12 F 0.4316(8) 0.6965(8) 0.5785(6) 0.157(5) Uani 1 1 d . . . P7 P -0.0092(5) 0.1857(5) 0.88480(17) 0.1123(16) Uani 1 1 d . . . F13 F -0.0025(14) 0.2652(11) 0.9115(4) 0.188(6) Uani 1 1 d . . . F14 F -0.0674(14) 0.1534(12) 0.9268(4) 0.178(6) Uani 1 1 d . . . F15 F -0.1255(13) 0.2693(10) 0.8620(5) 0.187(6) Uani 1 1 d . . . F16 F 0.050(2) 0.214(2) 0.8413(6) 0.321(15) Uani 1 1 d . . . F17 F -0.0254(12) 0.1094(12) 0.8589(5) 0.183(6) Uani 1 1 d . . . F18 F 0.0955(15) 0.0979(15) 0.9144(8) 0.235(8) Uani 1 1 d . . . P8 P 0.4152(6) 0.3067(7) 0.8907(2) 0.144(2) Uani 1 1 d . . . F19 F 0.465(2) 0.246(2) 0.8501(6) 0.284(13) Uani 1 1 d . . . F20 F 0.4787(14) 0.2113(14) 0.9279(5) 0.216(7) Uani 1 1 d . . . F21 F 0.3203(14) 0.2728(18) 0.8945(7) 0.245(9) Uani 1 1 d . . . F22 F 0.3726(17) 0.3628(15) 0.9324(6) 0.241(9) Uani 1 1 d . . . F23 F 0.3583(18) 0.408(2) 0.8602(11) 0.37(2) Uani 1 1 d . . . F24 F 0.5137(12) 0.3388(13) 0.8853(6) 0.191(6) Uani 1 1 d . . . N9 N 0.810(10) -0.553(12) 0.990(5) 0.50(8) Uiso 0.50 1 d PD . . C9 C 0.872(6) -0.526(7) 0.995(3) 0.27(4) Uiso 0.50 1 d PD . . C10 C 0.968(5) -0.501(5) 0.997(2) 0.17(2) Uiso 0.50 1 d PD . . N10 N 0.206(7) 0.115(7) 0.576(4) 0.80(8) Uiso 1 1 d D . . C17 C 0.126(6) 0.181(5) 0.558(2) 0.29(2) Uiso 1 1 d D . . C18 C 0.010(6) 0.257(6) 0.536(3) 0.44(4) Uiso 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 Os1 0.0385(2) 0.0365(2) 0.0456(2) -0.00929(16) -0.00303(15) -0.01245(17) Ru1 0.0640(6) 0.0592(6) 0.0414(5) -0.0050(4) -0.0078(4) -0.0255(5) P1 0.0378(14) 0.0345(14) 0.0487(15) -0.0090(11) -0.0019(11) -0.0171(12) P2 0.0332(13) 0.0401(15) 0.0487(15) -0.0092(11) -0.0026(10) -0.0113(12) P3 0.0594(18) 0.0453(17) 0.0494(16) -0.0005(12) -0.0004(13) -0.0250(15) P4 0.0460(15) 0.0404(15) 0.0463(15) -0.0069(11) -0.0083(11) -0.0140(13) C1 0.046(6) 0.041(6) 0.046(6) -0.007(4) -0.007(4) -0.020(5) C2 0.050(6) 0.038(6) 0.036(5) 0.000(4) -0.003(4) -0.023(5) C3 0.054(6) 0.047(6) 0.043(6) 0.001(4) -0.009(4) -0.027(5) C4 0.037(5) 0.033(5) 0.043(5) -0.006(4) -0.007(4) -0.012(4) N1 0.048(5) 0.046(5) 0.040(5) -0.007(4) -0.005(4) -0.015(4) N2 0.039(5) 0.043(5) 0.044(5) 0.001(4) 0.002(4) -0.010(4) N3 0.041(5) 0.038(5) 0.054(5) -0.010(4) -0.001(4) -0.018(4) N4 0.045(5) 0.039(5) 0.052(5) -0.018(4) 0.006(4) -0.020(4) N5 0.082(7) 0.060(7) 0.049(5) -0.021(5) 0.013(5) -0.038(6) N6 0.083(8) 0.058(8) 0.069(7) 0.013(5) -0.014(6) -0.022(6) N7 0.113(10) 0.111(10) 0.033(5) 0.003(5) -0.005(6) -0.055(8) N8 0.081(8) 0.093(9) 0.059(7) -0.013(6) -0.010(6) -0.034(7) C11 0.041(6) 0.037(6) 0.067(7) -0.011(5) -0.001(5) -0.014(5) C12 0.072(8) 0.045(7) 0.071(8) -0.011(6) -0.006(6) -0.026(6) C13 0.077(9) 0.064(8) 0.073(8) -0.017(7) -0.007(6) -0.036(7) C14 0.061(8) 0.064(9) 0.107(11) -0.029(8) 0.004(7) -0.036(7) C15 0.063(8) 0.050(8) 0.095(10) -0.011(6) -0.002(7) -0.025(6) C16 0.044(6) 0.062(8) 0.078(8) -0.018(6) 0.003(5) -0.030(6) C21 0.033(5) 0.035(6) 0.055(6) -0.007(5) 0.005(4) -0.002(5) C22 0.059(7) 0.049(7) 0.058(7) -0.014(5) 0.010(5) -0.010(6) C23 0.087(10) 0.058(9) 0.101(11) -0.031(8) 0.025(8) -0.025(8) C24 0.076(10) 0.069(10) 0.105(11) -0.040(8) 0.035(8) -0.018(8) C25 0.062(9) 0.087(12) 0.131(14) -0.033(10) 0.036(9) -0.027(9) C26 0.054(8) 0.071(9) 0.105(11) -0.031(8) 0.019(7) -0.023(7) C31 0.041(6) 0.039(6) 0.063(7) -0.007(5) 0.011(5) -0.015(5) C32 0.042(6) 0.047(7) 0.082(8) -0.007(6) 0.005(5) -0.021(6) C33 0.041(7) 0.057(8) 0.090(10) -0.002(6) 0.003(6) -0.016(6) C34 0.041(7) 0.054(8) 0.101(11) -0.002(7) 0.024(7) -0.004(6) C35 0.082(10) 0.061(9) 0.081(9) -0.010(7) 0.015(8) -0.029(8) C36 0.043(6) 0.063(8) 0.065(8) -0.011(6) 0.006(5) -0.018(6) C41 0.040(6) 0.042(6) 0.060(7) -0.005(5) -0.009(5) -0.020(5) C42 0.060(7) 0.049(7) 0.078(8) -0.018(6) 0.003(6) -0.021(6) C43 0.071(9) 0.065(9) 0.100(10) -0.037(8) 0.006(7) -0.021(8) C44 0.101(11) 0.063(9) 0.108(12) -0.026(8) -0.018(9) -0.044(9) C45 0.074(9) 0.076(10) 0.092(10) -0.012(8) 0.003(7) -0.049(8) C46 0.075(8) 0.050(7) 0.076(8) -0.009(6) -0.003(6) -0.036(7) C51 0.058(7) 0.074(9) 0.064(8) 0.012(6) -0.005(6) -0.034(7) C52 0.075(9) 0.070(9) 0.071(9) -0.014(7) 0.025(7) -0.020(7) C53 0.107(13) 0.103(13) 0.088(11) -0.017(9) 0.029(10) -0.051(11) C54 0.084(12) 0.099(14) 0.106(13) 0.003(10) 0.039(10) -0.016(11) C55 0.080(12) 0.102(13) 0.118(13) -0.008(11) 0.025(10) -0.046(10) C56 0.074(10) 0.091(11) 0.089(10) -0.002(8) -0.003(8) -0.036(9) C61 0.065(7) 0.062(8) 0.054(7) 0.008(6) -0.011(5) -0.036(6) C62 0.166(16) 0.059(10) 0.076(10) 0.010(7) -0.020(9) -0.062(10) C63 0.161(17) 0.065(11) 0.105(13) 0.008(9) 0.011(12) -0.062(12) C64 0.156(17) 0.046(9) 0.133(16) 0.000(9) -0.009(12) -0.056(10) C65 0.111(12) 0.077(11) 0.115(13) -0.036(10) -0.002(9) -0.046(10) C66 0.098(10) 0.050(8) 0.080(9) -0.001(6) 0.002(7) -0.040(8) C71 0.044(6) 0.035(6) 0.061(7) -0.008(5) -0.012(5) -0.008(5) C72 0.065(8) 0.055(7) 0.077(8) -0.026(6) 0.002(6) -0.023(6) C73 0.065(8) 0.069(9) 0.109(11) -0.034(8) 0.002(7) -0.038(7) C74 0.054(8) 0.094(11) 0.103(11) -0.023(9) 0.010(7) -0.044(8) C75 0.069(9) 0.112(12) 0.101(11) -0.048(9) 0.022(7) -0.051(9) C76 0.066(8) 0.091(10) 0.065(8) -0.026(7) 0.009(6) -0.042(8) C81 0.053(7) 0.039(6) 0.053(6) -0.004(5) -0.008(5) -0.009(5) C82 0.062(8) 0.056(8) 0.076(8) -0.016(6) -0.007(6) -0.018(6) C83 0.113(14) 0.085(12) 0.130(14) -0.060(11) -0.004(11) -0.029(11) C84 0.114(14) 0.046(9) 0.121(13) -0.030(8) -0.022(10) 0.001(9) C85 0.091(11) 0.059(10) 0.130(14) -0.014(9) -0.055(10) 0.021(8) C86 0.094(11) 0.047(8) 0.122(12) -0.033(8) -0.044(9) 0.010(8) C1A 0.071(8) 0.065(8) 0.051(7) -0.024(6) 0.012(5) -0.035(6) C1B 0.090(10) 0.080(10) 0.071(8) -0.033(7) 0.014(7) -0.044(8) C1C 0.120(13) 0.076(10) 0.089(11) -0.040(8) 0.010(9) -0.046(10) C1D 0.091(10) 0.065(9) 0.091(11) -0.027(7) -0.003(8) -0.034(8) C1E 0.065(7) 0.030(6) 0.083(8) -0.012(5) 0.006(6) -0.026(6) C2A 0.069(8) 0.066(8) 0.057(7) -0.003(6) -0.009(6) -0.037(7) C2B 0.091(10) 0.091(10) 0.053(7) -0.002(7) 0.008(6) -0.055(9) C2C 0.108(12) 0.075(11) 0.106(13) 0.006(9) -0.003(9) -0.060(10) C2D 0.070(8) 0.040(7) 0.088(10) -0.001(6) -0.005(7) -0.024(6) C2E 0.031(5) 0.029(6) 0.081(8) -0.018(5) 0.001(5) -0.004(5) C3A 0.038(6) 0.052(7) 0.070(7) -0.014(5) 0.001(5) -0.021(5) C3B 0.052(7) 0.052(8) 0.083(9) -0.007(6) 0.001(6) -0.007(6) C3C 0.050(7) 0.081(9) 0.072(8) -0.013(7) -0.013(6) -0.021(7) C3D 0.072(8) 0.075(9) 0.052(7) -0.008(6) -0.017(6) -0.035(7) C3E 0.043(6) 0.044(6) 0.044(6) -0.001(4) -0.008(4) -0.017(5) C4A 0.068(8) 0.068(8) 0.048(6) -0.017(6) -0.001(5) -0.020(7) C4B 0.076(9) 0.057(8) 0.081(9) -0.030(7) -0.007(7) -0.001(7) C4C 0.089(10) 0.118(12) 0.064(8) -0.057(8) 0.004(7) -0.040(9) C4D 0.079(9) 0.091(10) 0.067(8) -0.023(7) -0.008(7) -0.038(8) C4E 0.052(6) 0.043(6) 0.062(7) -0.009(5) -0.009(5) -0.027(5) C5 0.082(10) 0.079(11) 0.072(9) -0.026(8) 0.004(7) -0.027(8) C6 0.158(18) 0.092(13) 0.169(19) -0.064(13) 0.034(14) -0.063(13) C7 0.094(12) 0.059(11) 0.147(16) 0.022(10) -0.022(10) -0.027(10) C8 0.134(18) 0.063(12) 0.23(3) -0.004(13) 0.017(16) -0.012(12) C5A 0.128(14) 0.109(13) 0.054(9) -0.004(8) 0.027(9) -0.052(11) C5B 0.124(16) 0.21(2) 0.074(13) -0.030(13) -0.026(11) -0.068(17) C5C 0.14(3) 0.28(5) 0.035(11) -0.029(17) -0.012(15) -0.11(3) C5D 0.19(3) 0.30(3) 0.053(12) -0.041(15) 0.010(13) -0.12(3) C5E 0.148(16) 0.124(14) 0.042(8) -0.024(8) -0.006(9) -0.042(12) C6A 0.094(12) 0.110(13) 0.069(9) 0.002(8) -0.024(8) -0.044(10) C6B 0.155(18) 0.23(2) 0.075(12) -0.001(13) -0.049(11) -0.121(18) C6C 0.18(2) 0.29(4) 0.093(16) -0.020(18) -0.054(15) -0.14(3) C6D 0.20(2) 0.21(2) 0.074(12) -0.042(13) -0.041(14) -0.09(2) C6E 0.115(13) 0.154(16) 0.052(9) -0.010(9) -0.021(8) -0.061(12) P5 0.073(2) 0.067(2) 0.103(3) -0.024(2) -0.016(2) -0.029(2) F1 0.192(11) 0.091(7) 0.161(10) 0.019(6) -0.063(8) -0.077(8) F2 0.085(6) 0.094(7) 0.176(10) -0.014(6) -0.005(6) -0.034(5) F3 0.151(9) 0.122(8) 0.157(9) -0.086(7) -0.058(7) 0.012(7) F4 0.105(7) 0.097(7) 0.112(7) -0.019(5) -0.025(5) -0.009(5) F5 0.122(9) 0.198(13) 0.309(18) -0.134(13) 0.056(10) -0.108(10) F6 0.122(7) 0.101(7) 0.119(7) -0.039(6) -0.023(6) -0.036(6) P6 0.087(3) 0.073(3) 0.118(3) -0.026(2) -0.003(3) -0.030(2) F7 0.207(13) 0.098(8) 0.238(15) 0.039(8) -0.127(12) -0.075(9) F8 0.140(9) 0.084(7) 0.188(11) -0.024(7) -0.020(7) -0.054(7) F9 0.169(11) 0.158(11) 0.144(9) -0.036(8) 0.042(8) -0.094(9) F10 0.117(7) 0.136(8) 0.108(7) -0.055(6) -0.001(6) -0.026(6) F11 0.128(8) 0.088(7) 0.131(8) -0.036(6) 0.010(6) -0.033(6) F12 0.085(7) 0.092(7) 0.284(16) -0.054(9) 0.052(8) -0.032(6) P7 0.140(4) 0.128(4) 0.071(3) -0.030(3) -0.007(3) -0.057(4) F13 0.284(18) 0.184(13) 0.132(10) -0.004(9) -0.062(10) -0.140(13) F14 0.267(18) 0.204(14) 0.095(8) -0.041(8) 0.021(9) -0.132(13) F15 0.228(15) 0.133(10) 0.191(13) 0.018(9) -0.089(11) -0.085(11) F16 0.40(3) 0.66(5) 0.125(12) -0.134(19) 0.101(15) -0.42(3) F17 0.208(14) 0.212(14) 0.174(12) -0.125(11) 0.026(10) -0.097(12) F18 0.180(15) 0.221(18) 0.30(2) -0.108(16) -0.057(15) -0.055(13) P8 0.133(5) 0.199(7) 0.095(4) -0.007(5) 0.015(4) -0.082(5) F19 0.40(3) 0.52(4) 0.123(11) -0.119(18) 0.095(16) -0.36(3) F20 0.202(15) 0.231(18) 0.149(12) 0.022(12) -0.030(11) -0.063(14) F21 0.167(14) 0.32(2) 0.220(18) 0.005(16) 0.017(12) -0.114(16) F22 0.27(2) 0.237(19) 0.182(15) -0.093(14) 0.088(14) -0.076(17) F23 0.21(2) 0.28(3) 0.40(3) 0.19(3) 0.06(2) -0.033(18) F24 0.149(12) 0.220(15) 0.241(16) -0.111(13) 0.025(11) -0.089(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 Os1 N4 2.083(7) . ? Os1 N1 2.096(8) . ? Os1 N3 2.118(8) . ? Os1 N2 2.119(8) . ? Os1 P2 2.318(3) . ? Os1 P1 2.321(3) . ? Ru1 N6 2.003(13) . ? Ru1 N5 2.048(11) . ? Ru1 N7 2.128(11) . ? Ru1 N8 2.149(11) . ? Ru1 P4 2.306(3) . ? Ru1 P3 2.326(3) . ? P1 C21 1.838(10) . ? P1 C11 1.849(10) . ? P1 C1 1.883(10) . ? P2 C41 1.839(10) . ? P2 C31 1.848(10) . ? P2 C2 1.902(9) . ? P3 C51 1.827(13) . ? P3 C61 1.833(12) . ? P3 C3 1.841(10) . ? P4 C81 1.825(11) . ? P4 C71 1.830(11) . ? P4 C4 1.846(9) . ? C1 C4 1.557(13) . ? C1 C2 1.564(13) . ? C1 H1A 0.9900 . ? C2 C3 1.553(14) . ? C2 H2A 0.9900 . ? C3 C4 1.571(13) . ? C3 H3A 0.9900 . ? C4 H4A 0.9900 . ? N1 C1A 1.327(13) . ? N1 C1E 1.384(13) . ? N2 C2A 1.337(13) . ? N2 C2E 1.408(12) . ? N3 C3A 1.342(13) . ? N3 C3E 1.364(12) . ? N4 C4A 1.319(13) . ? N4 C4E 1.398(12) . ? N5 C5 1.103(15) . ? N6 C7 1.077(18) . ? N7 C5A 1.300(19) . ? N7 C5E 1.34(2) . ? N8 C6E 1.320(18) . ? N8 C6A 1.328(18) . ? C11 C12 1.357(15) . ? C11 C16 1.387(15) . ? C12 C13 1.387(15) . ? C12 H12A 0.9400 . ? C13 C14 1.340(17) . ? C13 H13A 0.9400 . ? C14 C15 1.382(18) . ? C14 H14A 0.9400 . ? C15 C16 1.381(15) . ? C15 H15A 0.9400 . ? C16 H16A 0.9400 . ? C21 C26 1.383(16) . ? C21 C22 1.393(15) . ? C22 C23 1.383(16) . ? C22 H22A 0.9400 . ? C23 C24 1.346(19) . ? C23 H23A 0.9400 . ? C24 C25 1.33(2) . ? C24 H24A 0.9400 . ? C25 C26 1.386(18) . ? C25 H25A 0.9400 . ? C26 H26A 0.9400 . ? C31 C36 1.349(15) . ? C31 C32 1.395(15) . ? C32 C33 1.365(15) . ? C32 H32A 0.9400 . ? C33 C34 1.358(18) . ? C33 H33A 0.9400 . ? C34 C35 1.372(19) . ? C34 H34A 0.9400 . ? C35 C36 1.386(17) . ? C35 H35A 0.9400 . ? C36 H36A 0.9400 . ? C41 C46 1.321(15) . ? C41 C42 1.387(15) . ? C42 C43 1.382(17) . ? C42 H42A 0.9400 . ? C43 C44 1.328(19) . ? C43 H43A 0.9400 . ? C44 C45 1.332(19) . ? C44 H44A 0.9400 . ? C45 C46 1.416(17) . ? C45 H45A 0.9400 . ? C46 H46A 0.9400 . ? C51 C56 1.372(18) . ? C51 C52 1.382(18) . ? C52 C53 1.34(2) . ? C52 H52A 0.9400 . ? C53 C54 1.38(2) . ? C53 H53A 0.9400 . ? C54 C55 1.36(2) . ? C54 H54A 0.9400 . ? C55 C56 1.35(2) . ? C55 H55A 0.9400 . ? C56 H56A 0.9400 . ? C61 C66 1.375(17) . ? C61 C62 1.399(17) . ? C62 C63 1.34(2) . ? C62 H62A 0.9400 . ? C63 C64 1.35(2) . ? C63 H63A 0.9400 . ? C64 C65 1.38(2) . ? C64 H64A 0.9400 . ? C65 C66 1.404(18) . ? C65 H65A 0.9400 . ? C66 H66A 0.9400 . ? C71 C76 1.391(15) . ? C71 C72 1.400(14) . ? C72 C73 1.378(17) . ? C72 H72A 0.9400 . ? C73 C74 1.349(18) . ? C73 H73A 0.9400 . ? C74 C75 1.357(18) . ? C74 H74A 0.9400 . ? C75 C76 1.385(17) . ? C75 H75A 0.9400 . ? C76 H76A 0.9400 . ? C81 C82 1.356(15) . ? C81 C86 1.383(16) . ? C82 C83 1.405(18) . ? C82 H82A 0.9400 . ? C83 C84 1.36(2) . ? C83 H83A 0.9400 . ? C84 C85 1.31(2) . ? C84 H84A 0.9400 . ? C85 C86 1.387(19) . ? C85 H85A 0.9400 . ? C86 H86A 0.9400 . ? C1A C1B 1.392(15) . ? C1A H1AA 0.9400 . ? C1B C1C 1.363(19) . ? C1B H1BA 0.9400 . ? C1C C1D 1.392(19) . ? C1C H1CA 0.9400 . ? C1D C1E 1.362(16) . ? C1D H1DA 0.9400 . ? C1E C2E 1.435(15) . ? C2A C2B 1.429(17) . ? C2A H2AA 0.9400 . ? C2B C2C 1.344(19) . ? C2B H2BA 0.9400 . ? C2C C2D 1.318(19) . ? C2C H2CA 0.9400 . ? C2D C2E 1.373(16) . ? C2D H2DA 0.9400 . ? C3A C3B 1.344(15) . ? C3A H3AA 0.9400 . ? C3B C3C 1.390(17) . ? C3B H3BA 0.9400 . ? C3C C3D 1.389(17) . ? C3C H3CA 0.9400 . ? C3D C3E 1.362(15) . ? C3D H3DA 0.9400 . ? C3E C4E 1.480(14) . ? C4A C4B 1.391(16) . ? C4A H4AA 0.9400 . ? C4B C4C 1.360(18) . ? C4B H4BA 0.9400 . ? C4C C4D 1.350(18) . ? C4C H4CA 0.9400 . ? C4D C4E 1.383(15) . ? C4D H4DA 0.9400 . ? C5 C6 1.48(2) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 H6C 0.9700 . ? C7 C8 1.55(3) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 H8C 0.9700 . ? C5A C5B 1.39(2) . ? C5A H5AA 0.9400 . ? C5B C5C 1.36(4) . ? C5B H5BA 0.9400 . ? C5C C5D 1.43(4) . ? C5C H5CA 0.9400 . ? C5D C5E 1.38(2) . ? C5D H5DA 0.9400 . ? C5E C6E 1.51(2) . ? C6A C6B 1.35(2) . ? C6A H6AA 0.9400 . ? C6B C6C 1.30(3) . ? C6B H6BA 0.9400 . ? C6C C6D 1.39(3) . ? C6C H6CA 0.9400 . ? C6D C6E 1.40(2) . ? C6D H6DA 0.9400 . ? P5 F2 1.560(10) . ? P5 F6 1.569(9) . ? P5 F3 1.572(9) . ? P5 F5 1.575(11) . ? P5 F1 1.582(10) . ? P5 F4 1.593(10) . ? P6 F9 1.541(12) . ? P6 F11 1.552(10) . ? P6 F10 1.575(10) . ? P6 F12 1.584(11) . ? P6 F7 1.586(12) . ? P6 F8 1.594(10) . ? P7 F14 1.504(14) . ? P7 F16 1.527(15) . ? P7 F18 1.555(18) . ? P7 F15 1.566(15) . ? P7 F13 1.575(13) . ? P7 F17 1.577(12) . ? P8 F23 1.444(19) . ? P8 F20 1.490(16) . ? P8 F22 1.534(16) . ? P8 F19 1.56(2) . ? P8 F21 1.569(19) . ? P8 F24 1.597(15) . ? N9 C9 1.11(2) . ? C9 C10 1.51(2) . ? C10 C10 0.90(10) 2_747 ? N10 C17 1.13(13) . ? C17 C18 1.53(12) . ? 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 N4 Os1 N1 163.0(3) . . ? N4 Os1 N3 77.7(3) . . ? N1 Os1 N3 92.8(3) . . ? N4 Os1 N2 87.9(3) . . ? N1 Os1 N2 77.2(3) . . ? N3 Os1 N2 85.3(3) . . ? N4 Os1 P2 96.4(2) . . ? N1 Os1 P2 98.1(2) . . ? N3 Os1 P2 92.1(2) . . ? N2 Os1 P2 174.5(2) . . ? N4 Os1 P1 103.8(2) . . ? N1 Os1 P1 86.2(2) . . ? N3 Os1 P1 177.5(2) . . ? N2 Os1 P1 96.7(2) . . ? P2 Os1 P1 85.79(9) . . ? N6 Ru1 N5 172.2(4) . . ? N6 Ru1 N7 90.2(5) . . ? N5 Ru1 N7 84.7(4) . . ? N6 Ru1 N8 88.5(5) . . ? N5 Ru1 N8 84.5(4) . . ? N7 Ru1 N8 75.9(5) . . ? N6 Ru1 P4 91.4(3) . . ? N5 Ru1 P4 93.3(3) . . ? N7 Ru1 P4 176.2(4) . . ? N8 Ru1 P4 100.7(3) . . ? N6 Ru1 P3 92.8(3) . . ? N5 Ru1 P3 94.0(3) . . ? N7 Ru1 P3 100.8(4) . . ? N8 Ru1 P3 176.5(3) . . ? P4 Ru1 P3 82.55(10) . . ? C21 P1 C11 103.5(5) . . ? C21 P1 C1 105.4(5) . . ? C11 P1 C1 104.5(5) . . ? C21 P1 Os1 121.1(3) . . ? C11 P1 Os1 111.2(3) . . ? C1 P1 Os1 109.8(3) . . ? C41 P2 C31 98.6(5) . . ? C41 P2 C2 101.4(4) . . ? C31 P2 C2 107.0(5) . . ? C41 P2 Os1 123.6(4) . . ? C31 P2 Os1 114.6(3) . . ? C2 P2 Os1 109.7(3) . . ? C51 P3 C61 102.3(6) . . ? C51 P3 C3 104.2(5) . . ? C61 P3 C3 103.5(5) . . ? C51 P3 Ru1 120.0(4) . . ? C61 P3 Ru1 114.4(4) . . ? C3 P3 Ru1 110.6(3) . . ? C81 P4 C71 101.4(5) . . ? C81 P4 C4 105.0(4) . . ? C71 P4 C4 103.2(4) . . ? C81 P4 Ru1 113.9(4) . . ? C71 P4 Ru1 122.1(3) . . ? C4 P4 Ru1 109.5(3) . . ? C4 C1 C2 90.2(7) . . ? C4 C1 P1 121.5(7) . . ? C2 C1 P1 116.2(6) . . ? C4 C1 H1A 109.1 . . ? C2 C1 H1A 109.1 . . ? P1 C1 H1A 109.1 . . ? C3 C2 C1 89.9(7) . . ? C3 C2 P2 118.7(6) . . ? C1 C2 P2 113.4(6) . . ? C3 C2 H2A 111.1 . . ? C1 C2 H2A 111.1 . . ? P2 C2 H2A 111.1 . . ? C2 C3 C4 90.1(7) . . ? C2 C3 P3 118.7(7) . . ? C4 C3 P3 112.5(6) . . ? C2 C3 H3A 111.3 . . ? C4 C3 H3A 111.3 . . ? P3 C3 H3A 111.3 . . ? C1 C4 C3 89.5(7) . . ? C1 C4 P4 116.5(6) . . ? C3 C4 P4 115.0(6) . . ? C1 C4 H4A 111.4 . . ? C3 C4 H4A 111.4 . . ? P4 C4 H4A 111.4 . . ? C1A N1 C1E 116.1(9) . . ? C1A N1 Os1 127.0(7) . . ? C1E N1 Os1 117.0(7) . . ? C2A N2 C2E 118.1(9) . . ? C2A N2 Os1 126.8(7) . . ? C2E N2 Os1 115.1(7) . . ? C3A N3 C3E 117.3(8) . . ? C3A N3 Os1 126.1(7) . . ? C3E N3 Os1 116.5(6) . . ? C4A N4 C4E 117.0(9) . . ? C4A N4 Os1 128.1(7) . . ? C4E N4 Os1 114.6(6) . . ? C5 N5 Ru1 169.5(11) . . ? C7 N6 Ru1 177.2(14) . . ? C5A N7 C5E 116.5(14) . . ? C5A N7 Ru1 128.5(10) . . ? C5E N7 Ru1 114.9(11) . . ? C6E N8 C6A 115.9(13) . . ? C6E N8 Ru1 115.5(11) . . ? C6A N8 Ru1 128.3(9) . . ? C12 C11 C16 117.4(10) . . ? C12 C11 P1 125.1(9) . . ? C16 C11 P1 117.3(8) . . ? C11 C12 C13 121.2(11) . . ? C11 C12 H12A 119.4 . . ? C13 C12 H12A 119.4 . . ? C14 C13 C12 120.9(12) . . ? C14 C13 H13A 119.5 . . ? C12 C13 H13A 119.5 . . ? C13 C14 C15 119.7(12) . . ? C13 C14 H14A 120.2 . . ? C15 C14 H14A 120.2 . . ? C16 C15 C14 119.0(12) . . ? C16 C15 H15A 120.5 . . ? C14 C15 H15A 120.5 . . ? C15 C16 C11 121.7(12) . . ? C15 C16 H16A 119.2 . . ? C11 C16 H16A 119.2 . . ? C26 C21 C22 116.3(10) . . ? C26 C21 P1 125.5(9) . . ? C22 C21 P1 118.1(8) . . ? C23 C22 C21 121.5(12) . . ? C23 C22 H22A 119.2 . . ? C21 C22 H22A 119.2 . . ? C24 C23 C22 119.9(13) . . ? C24 C23 H23A 120.1 . . ? C22 C23 H23A 120.1 . . ? C25 C24 C23 120.2(13) . . ? C25 C24 H24A 119.9 . . ? C23 C24 H24A 119.9 . . ? C24 C25 C26 121.6(14) . . ? C24 C25 H25A 119.2 . . ? C26 C25 H25A 119.2 . . ? C21 C26 C25 120.4(13) . . ? C21 C26 H26A 119.8 . . ? C25 C26 H26A 119.8 . . ? C36 C31 C32 117.9(10) . . ? C36 C31 P2 126.2(8) . . ? C32 C31 P2 115.9(8) . . ? C33 C32 C31 122.4(12) . . ? C33 C32 H32A 118.8 . . ? C31 C32 H32A 118.8 . . ? C34 C33 C32 118.8(12) . . ? C34 C33 H33A 120.6 . . ? C32 C33 H33A 120.6 . . ? C33 C34 C35 119.9(11) . . ? C33 C34 H34A 120.1 . . ? C35 C34 H34A 120.1 . . ? C34 C35 C36 120.8(13) . . ? C34 C35 H35A 119.6 . . ? C36 C35 H35A 119.6 . . ? C31 C36 C35 120.2(11) . . ? C31 C36 H36A 119.9 . . ? C35 C36 H36A 119.9 . . ? C46 C41 C42 119.4(10) . . ? C46 C41 P2 121.6(9) . . ? C42 C41 P2 118.8(8) . . ? C43 C42 C41 118.0(12) . . ? C43 C42 H42A 121.0 . . ? C41 C42 H42A 121.0 . . ? C44 C43 C42 122.6(13) . . ? C44 C43 H43A 118.7 . . ? C42 C43 H43A 118.7 . . ? C43 C44 C45 119.4(13) . . ? C43 C44 H44A 120.3 . . ? C45 C44 H44A 120.3 . . ? C44 C45 C46 119.7(12) . . ? C44 C45 H45A 120.2 . . ? C46 C45 H45A 120.2 . . ? C41 C46 C45 120.8(12) . . ? C41 C46 H46A 119.6 . . ? C45 C46 H46A 119.6 . . ? C56 C51 C52 116.3(13) . . ? C56 C51 P3 122.4(12) . . ? C52 C51 P3 121.3(10) . . ? C53 C52 C51 122.8(16) . . ? C53 C52 H52A 118.6 . . ? C51 C52 H52A 118.6 . . ? C52 C53 C54 119.0(17) . . ? C52 C53 H53A 120.5 . . ? C54 C53 H53A 120.5 . . ? C55 C54 C53 120.0(16) . . ? C55 C54 H54A 120.0 . . ? C53 C54 H54A 120.0 . . ? C56 C55 C54 119.8(17) . . ? C56 C55 H55A 120.1 . . ? C54 C55 H55A 120.1 . . ? C55 C56 C51 122.1(17) . . ? C55 C56 H56A 119.0 . . ? C51 C56 H56A 119.0 . . ? C66 C61 C62 116.0(12) . . ? C66 C61 P3 125.4(9) . . ? C62 C61 P3 118.6(10) . . ? C63 C62 C61 122.6(15) . . ? C63 C62 H62A 118.7 . . ? C61 C62 H62A 118.7 . . ? C62 C63 C64 121.8(15) . . ? C62 C63 H63A 119.1 . . ? C64 C63 H63A 119.1 . . ? C63 C64 C65 118.2(14) . . ? C63 C64 H64A 120.9 . . ? C65 C64 H64A 120.9 . . ? C64 C65 C66 120.1(15) . . ? C64 C65 H65A 119.9 . . ? C66 C65 H65A 119.9 . . ? C61 C66 C65 121.1(13) . . ? C61 C66 H66A 119.4 . . ? C65 C66 H66A 119.4 . . ? C76 C71 C72 117.2(11) . . ? C76 C71 P4 120.6(8) . . ? C72 C71 P4 122.2(9) . . ? C73 C72 C71 121.7(12) . . ? C73 C72 H72A 119.2 . . ? C71 C72 H72A 119.2 . . ? C74 C73 C72 118.4(12) . . ? C74 C73 H73A 120.8 . . ? C72 C73 H73A 120.8 . . ? C73 C74 C75 123.0(12) . . ? C73 C74 H74A 118.5 . . ? C75 C74 H74A 118.5 . . ? C74 C75 C76 118.8(13) . . ? C74 C75 H75A 120.6 . . ? C76 C75 H75A 120.6 . . ? C75 C76 C71 120.9(12) . . ? C75 C76 H76A 119.5 . . ? C71 C76 H76A 119.5 . . ? C82 C81 C86 117.0(11) . . ? C82 C81 P4 124.3(8) . . ? C86 C81 P4 118.7(9) . . ? C81 C82 C83 119.3(12) . . ? C81 C82 H82A 120.4 . . ? C83 C82 H82A 120.4 . . ? C84 C83 C82 122.2(14) . . ? C84 C83 H83A 118.9 . . ? C82 C83 H83A 118.9 . . ? C85 C84 C83 118.8(13) . . ? C85 C84 H84A 120.6 . . ? C83 C84 H84A 120.6 . . ? C84 C85 C86 120.5(14) . . ? C84 C85 H85A 119.8 . . ? C86 C85 H85A 119.7 . . ? C81 C86 C85 122.3(13) . . ? C81 C86 H86A 118.9 . . ? C85 C86 H86A 118.9 . . ? N1 C1A C1B 124.8(11) . . ? N1 C1A H1AA 117.6 . . ? C1B C1A H1AA 117.6 . . ? C1C C1B C1A 117.8(13) . . ? C1C C1B H1BA 121.1 . . ? C1A C1B H1BA 121.1 . . ? C1B C1C C1D 119.3(12) . . ? C1B C1C H1CA 120.3 . . ? C1D C1C H1CA 120.3 . . ? C1E C1D C1C 119.6(13) . . ? C1E C1D H1DA 120.2 . . ? C1C C1D H1DA 120.2 . . ? C1D C1E N1 122.2(12) . . ? C1D C1E C2E 122.5(11) . . ? N1 C1E C2E 115.2(9) . . ? N2 C2A C2B 120.6(11) . . ? N2 C2A H2AA 119.7 . . ? C2B C2A H2AA 119.7 . . ? C2C C2B C2A 119.9(12) . . ? C2C C2B H2BA 120.1 . . ? C2A C2B H2BA 120.0 . . ? C2D C2C C2B 119.2(13) . . ? C2D C2C H2CA 120.4 . . ? C2B C2C H2CA 120.4 . . ? C2C C2D C2E 123.3(13) . . ? C2C C2D H2DA 118.3 . . ? C2E C2D H2DA 118.3 . . ? C2D C2E N2 118.9(11) . . ? C2D C2E C1E 125.7(10) . . ? N2 C2E C1E 115.4(9) . . ? N3 C3A C3B 123.6(11) . . ? N3 C3A H3AA 118.2 . . ? C3B C3A H3AA 118.2 . . ? C3A C3B C3C 119.1(12) . . ? C3A C3B H3BA 120.5 . . ? C3C C3B H3BA 120.5 . . ? C3D C3C C3B 118.7(11) . . ? C3D C3C H3CA 120.7 . . ? C3B C3C H3CA 120.6 . . ? C3E C3D C3C 118.8(10) . . ? C3E C3D H3DA 120.6 . . ? C3C C3D H3DA 120.6 . . ? C3D C3E N3 122.5(10) . . ? C3D C3E C4E 124.0(9) . . ? N3 C3E C4E 113.1(8) . . ? N4 C4A C4B 123.6(12) . . ? N4 C4A H4AA 118.2 . . ? C4B C4A H4AA 118.2 . . ? C4C C4B C4A 119.0(12) . . ? C4C C4B H4BA 120.5 . . ? C4A C4B H4BA 120.5 . . ? C4D C4C C4B 118.6(11) . . ? C4D C4C H4CA 120.7 . . ? C4B C4C H4CA 120.7 . . ? C4C C4D C4E 121.7(12) . . ? C4C C4D H4DA 119.1 . . ? C4E C4D H4DA 119.1 . . ? C4D C4E N4 119.4(10) . . ? C4D C4E C3E 124.0(10) . . ? N4 C4E C3E 116.3(8) . . ? N5 C5 C6 177.8(17) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N6 C7 C8 177(2) . . ? C7 C8 H8A 109.4 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N7 C5A C5B 125.7(18) . . ? N7 C5A H5AA 117.2 . . ? C5B C5A H5AA 117.1 . . ? C5C C5B C5A 118(2) . . ? C5C C5B H5BA 121.2 . . ? C5A C5B H5BA 121.2 . . ? C5B C5C C5D 119(2) . . ? C5B C5C H5CA 120.7 . . ? C5D C5C H5CA 120.7 . . ? C5E C5D C5C 117(2) . . ? C5E C5D H5DA 121.4 . . ? C5C C5D H5DA 121.3 . . ? N7 C5E C5D 124(2) . . ? N7 C5E C6E 115.7(13) . . ? C5D C5E C6E 120.3(18) . . ? N8 C6A C6B 123.0(17) . . ? N8 C6A H6AA 118.5 . . ? C6B C6A H6AA 118.5 . . ? C6C C6B C6A 123(2) . . ? C6C C6B H6BA 118.8 . . ? C6A C6B H6BA 118.7 . . ? C6B C6C C6D 117.6(19) . . ? C6B C6C H6CA 121.2 . . ? C6D C6C H6CA 121.2 . . ? C6C C6D C6E 117.5(19) . . ? C6C C6D H6DA 121.2 . . ? C6E C6D H6DA 121.3 . . ? N8 C6E C6D 123(2) . . ? N8 C6E C5E 114.3(13) . . ? C6D C6E C5E 121.9(18) . . ? F2 P5 F6 86.7(6) . . ? F2 P5 F3 93.0(7) . . ? F6 P5 F3 179.0(7) . . ? F2 P5 F5 174.8(7) . . ? F6 P5 F5 88.2(6) . . ? F3 P5 F5 92.1(7) . . ? F2 P5 F1 86.2(6) . . ? F6 P5 F1 93.2(6) . . ? F3 P5 F1 87.7(6) . . ? F5 P5 F1 93.3(8) . . ? F2 P5 F4 89.9(6) . . ? F6 P5 F4 88.2(5) . . ? F3 P5 F4 90.9(6) . . ? F5 P5 F4 90.7(8) . . ? F1 P5 F4 175.7(7) . . ? F9 P6 F11 89.2(6) . . ? F9 P6 F10 92.5(7) . . ? F11 P6 F10 88.2(6) . . ? F9 P6 F12 178.1(8) . . ? F11 P6 F12 91.1(6) . . ? F10 P6 F12 89.4(7) . . ? F9 P6 F7 91.0(8) . . ? F11 P6 F7 90.3(6) . . ? F10 P6 F7 176.2(8) . . ? F12 P6 F7 87.2(8) . . ? F9 P6 F8 92.1(7) . . ? F11 P6 F8 177.9(7) . . ? F10 P6 F8 90.1(6) . . ? F12 P6 F8 87.7(6) . . ? F7 P6 F8 91.3(6) . . ? F14 P7 F16 177.3(11) . . ? F14 P7 F18 82.4(10) . . ? F16 P7 F18 97.1(14) . . ? F14 P7 F15 88.2(9) . . ? F16 P7 F15 92.3(13) . . ? F18 P7 F15 170.6(11) . . ? F14 P7 F13 89.1(8) . . ? F16 P7 F13 93.5(10) . . ? F18 P7 F13 89.5(8) . . ? F15 P7 F13 90.3(8) . . ? F14 P7 F17 88.0(8) . . ? F16 P7 F17 89.4(10) . . ? F18 P7 F17 93.3(9) . . ? F15 P7 F17 86.4(8) . . ? F13 P7 F17 175.7(9) . . ? F23 P8 F20 170(2) . . ? F23 P8 F22 85.2(17) . . ? F20 P8 F22 86.5(11) . . ? F23 P8 F19 97.2(16) . . ? F20 P8 F19 90.8(14) . . ? F22 P8 F19 176.7(14) . . ? F23 P8 F21 99.3(14) . . ? F20 P8 F21 87.2(11) . . ? F22 P8 F21 92.7(11) . . ? F19 P8 F21 89.2(11) . . ? F23 P8 F24 81.0(13) . . ? F20 P8 F24 92.9(10) . . ? F22 P8 F24 89.4(11) . . ? F19 P8 F24 88.7(8) . . ? F21 P8 F24 177.9(11) . . ? N9 C9 C10 172(10) . . ? C10 C10 C9 169(10) 2_747 . ? N10 C17 C18 170(10) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N4 Os1 P1 C21 10.5(5) . . . . ? N1 Os1 P1 C21 -155.6(5) . . . . ? N2 Os1 P1 C21 -78.9(5) . . . . ? P2 Os1 P1 C21 106.0(4) . . . . ? N4 Os1 P1 C11 132.3(4) . . . . ? N1 Os1 P1 C11 -33.8(4) . . . . ? N2 Os1 P1 C11 42.8(4) . . . . ? P2 Os1 P1 C11 -132.2(4) . . . . ? N4 Os1 P1 C1 -112.5(4) . . . . ? N1 Os1 P1 C1 81.4(4) . . . . ? N2 Os1 P1 C1 158.0(4) . . . . ? P2 Os1 P1 C1 -17.0(3) . . . . ? N4 Os1 P2 C41 4.8(4) . . . . ? N1 Os1 P2 C41 175.8(4) . . . . ? N3 Os1 P2 C41 82.7(4) . . . . ? P1 Os1 P2 C41 -98.6(4) . . . . ? N4 Os1 P2 C31 -115.4(4) . . . . ? N1 Os1 P2 C31 55.7(5) . . . . ? N3 Os1 P2 C31 -37.5(4) . . . . ? P1 Os1 P2 C31 141.2(4) . . . . ? N4 Os1 P2 C2 124.2(4) . . . . ? N1 Os1 P2 C2 -64.8(4) . . . . ? N3 Os1 P2 C2 -157.9(4) . . . . ? P1 Os1 P2 C2 20.8(3) . . . . ? N6 Ru1 P3 C51 120.6(6) . . . . ? N5 Ru1 P3 C51 -55.6(5) . . . . ? N7 Ru1 P3 C51 29.8(6) . . . . ? P4 Ru1 P3 C51 -148.3(5) . . . . ? N6 Ru1 P3 C61 -1.7(5) . . . . ? N5 Ru1 P3 C61 -177.8(5) . . . . ? N7 Ru1 P3 C61 -92.4(6) . . . . ? P4 Ru1 P3 C61 89.4(4) . . . . ? N6 Ru1 P3 C3 -118.1(5) . . . . ? N5 Ru1 P3 C3 65.8(4) . . . . ? N7 Ru1 P3 C3 151.2(5) . . . . ? P4 Ru1 P3 C3 -27.0(4) . . . . ? N6 Ru1 P4 C81 2.5(5) . . . . ? N5 Ru1 P4 C81 176.3(5) . . . . ? N8 Ru1 P4 C81 91.3(5) . . . . ? P3 Ru1 P4 C81 -90.1(4) . . . . ? N6 Ru1 P4 C71 -119.7(5) . . . . ? N5 Ru1 P4 C71 54.1(5) . . . . ? N8 Ru1 P4 C71 -30.9(5) . . . . ? P3 Ru1 P4 C71 147.7(4) . . . . ? N6 Ru1 P4 C4 119.7(4) . . . . ? N5 Ru1 P4 C4 -66.5(4) . . . . ? N8 Ru1 P4 C4 -151.5(4) . . . . ? P3 Ru1 P4 C4 27.1(3) . . . . ? C21 P1 C1 C4 -15.0(8) . . . . ? C11 P1 C1 C4 -123.8(7) . . . . ? Os1 P1 C1 C4 116.9(7) . . . . ? C21 P1 C1 C2 -122.9(7) . . . . ? C11 P1 C1 C2 128.4(7) . . . . ? Os1 P1 C1 C2 9.0(8) . . . . ? C4 C1 C2 C3 3.4(7) . . . . ? P1 C1 C2 C3 129.2(7) . . . . ? C4 C1 C2 P2 -118.1(7) . . . . ? P1 C1 C2 P2 7.7(9) . . . . ? C41 P2 C2 C3 7.5(8) . . . . ? C31 P2 C2 C3 110.4(8) . . . . ? Os1 P2 C2 C3 -124.7(7) . . . . ? C41 P2 C2 C1 111.1(7) . . . . ? C31 P2 C2 C1 -146.1(7) . . . . ? Os1 P2 C2 C1 -21.1(7) . . . . ? C1 C2 C3 C4 -3.4(7) . . . . ? P2 C2 C3 C4 113.5(7) . . . . ? C1 C2 C3 P3 112.5(7) . . . . ? P2 C2 C3 P3 -130.6(6) . . . . ? C51 P3 C3 C2 48.0(9) . . . . ? C61 P3 C3 C2 154.7(7) . . . . ? Ru1 P3 C3 C2 -82.3(7) . . . . ? C51 P3 C3 C4 151.2(7) . . . . ? C61 P3 C3 C4 -102.1(7) . . . . ? Ru1 P3 C3 C4 20.9(8) . . . . ? C2 C1 C4 C3 -3.4(7) . . . . ? P1 C1 C4 C3 -124.7(7) . . . . ? C2 C1 C4 P4 -121.3(7) . . . . ? P1 C1 C4 P4 117.4(7) . . . . ? C2 C3 C4 C1 3.4(7) . . . . ? P3 C3 C4 C1 -118.0(7) . . . . ? C2 C3 C4 P4 122.6(6) . . . . ? P3 C3 C4 P4 1.3(9) . . . . ? C81 P4 C4 C1 -157.5(7) . . . . ? C71 P4 C4 C1 -51.6(8) . . . . ? Ru1 P4 C4 C1 79.9(7) . . . . ? C81 P4 C4 C3 99.7(7) . . . . ? C71 P4 C4 C3 -154.5(7) . . . . ? Ru1 P4 C4 C3 -23.0(7) . . . . ? N4 Os1 N1 C1A 150.6(10) . . . . ? N3 Os1 N1 C1A 95.3(9) . . . . ? N2 Os1 N1 C1A 179.8(9) . . . . ? P2 Os1 N1 C1A 2.7(9) . . . . ? P1 Os1 N1 C1A -82.5(9) . . . . ? N4 Os1 N1 C1E -30.5(15) . . . . ? N3 Os1 N1 C1E -85.9(8) . . . . ? N2 Os1 N1 C1E -1.4(7) . . . . ? P2 Os1 N1 C1E -178.4(7) . . . . ? P1 Os1 N1 C1E 96.4(7) . . . . ? N4 Os1 N2 C2A -8.2(9) . . . . ? N1 Os1 N2 C2A 180.0(9) . . . . ? N3 Os1 N2 C2A -86.0(9) . . . . ? P1 Os1 N2 C2A 95.5(8) . . . . ? N4 Os1 N2 C2E 172.1(7) . . . . ? N1 Os1 N2 C2E 0.3(6) . . . . ? N3 Os1 N2 C2E 94.3(7) . . . . ? P1 Os1 N2 C2E -84.2(6) . . . . ? N4 Os1 N3 C3A -170.7(9) . . . . ? N1 Os1 N3 C3A -4.9(8) . . . . ? N2 Os1 N3 C3A -81.8(8) . . . . ? P2 Os1 N3 C3A 93.3(8) . . . . ? N4 Os1 N3 C3E 11.7(7) . . . . ? N1 Os1 N3 C3E 177.5(7) . . . . ? N2 Os1 N3 C3E 100.6(7) . . . . ? P2 Os1 N3 C3E -84.3(7) . . . . ? N1 Os1 N4 C4A 105.6(13) . . . . ? N3 Os1 N4 C4A 162.9(10) . . . . ? N2 Os1 N4 C4A 77.3(10) . . . . ? P2 Os1 N4 C4A -106.3(9) . . . . ? P1 Os1 N4 C4A -19.1(10) . . . . ? N1 Os1 N4 C4E -68.2(13) . . . . ? N3 Os1 N4 C4E -10.9(7) . . . . ? N2 Os1 N4 C4E -96.6(7) . . . . ? P2 Os1 N4 C4E 79.9(7) . . . . ? P1 Os1 N4 C4E 167.1(6) . . . . ? N7 Ru1 N5 C5 29(6) . . . . ? N8 Ru1 N5 C5 -47(6) . . . . ? P4 Ru1 N5 C5 -148(6) . . . . ? P3 Ru1 N5 C5 130(6) . . . . ? N6 Ru1 N7 C5A -80.4(14) . . . . ? N5 Ru1 N7 C5A 105.5(14) . . . . ? N8 Ru1 N7 C5A -168.9(15) . . . . ? P3 Ru1 N7 C5A 12.4(14) . . . . ? N6 Ru1 N7 C5E 104.3(12) . . . . ? N5 Ru1 N7 C5E -69.7(12) . . . . ? N8 Ru1 N7 C5E 15.9(11) . . . . ? P3 Ru1 N7 C5E -162.8(11) . . . . ? N6 Ru1 N8 C6E -107.9(12) . . . . ? N5 Ru1 N8 C6E 68.7(12) . . . . ? N7 Ru1 N8 C6E -17.3(12) . . . . ? P4 Ru1 N8 C6E 161.0(11) . . . . ? N6 Ru1 N8 C6A 79.6(13) . . . . ? N5 Ru1 N8 C6A -103.8(13) . . . . ? N7 Ru1 N8 C6A 170.2(14) . . . . ? P4 Ru1 N8 C6A -11.5(13) . . . . ? C21 P1 C11 C12 -123.2(10) . . . . ? C1 P1 C11 C12 -13.1(11) . . . . ? Os1 P1 C11 C12 105.3(9) . . . . ? C21 P1 C11 C16 62.5(9) . . . . ? C1 P1 C11 C16 172.6(8) . . . . ? Os1 P1 C11 C16 -69.0(9) . . . . ? C16 C11 C12 C13 0.4(16) . . . . ? P1 C11 C12 C13 -173.8(9) . . . . ? C11 C12 C13 C14 -1.4(19) . . . . ? C12 C13 C14 C15 0.8(19) . . . . ? C13 C14 C15 C16 0.7(18) . . . . ? C14 C15 C16 C11 -1.6(17) . . . . ? C12 C11 C16 C15 1.1(16) . . . . ? P1 C11 C16 C15 175.8(9) . . . . ? C11 P1 C21 C26 -10.2(11) . . . . ? C1 P1 C21 C26 -119.7(10) . . . . ? Os1 P1 C21 C26 115.2(10) . . . . ? C11 P1 C21 C22 173.6(8) . . . . ? C1 P1 C21 C22 64.1(9) . . . . ? Os1 P1 C21 C22 -61.0(9) . . . . ? C26 C21 C22 C23 -0.9(17) . . . . ? P1 C21 C22 C23 175.6(10) . . . . ? C21 C22 C23 C24 -1(2) . . . . ? C22 C23 C24 C25 1(2) . . . . ? C23 C24 C25 C26 0(3) . . . . ? C22 C21 C26 C25 1.8(19) . . . . ? P1 C21 C26 C25 -174.5(11) . . . . ? C24 C25 C26 C21 -1(2) . . . . ? C41 P2 C31 C36 123.8(10) . . . . ? C2 P2 C31 C36 19.0(11) . . . . ? Os1 P2 C31 C36 -102.9(10) . . . . ? C41 P2 C31 C32 -58.7(9) . . . . ? C2 P2 C31 C32 -163.5(8) . . . . ? Os1 P2 C31 C32 74.6(8) . . . . ? C36 C31 C32 C33 0.4(16) . . . . ? P2 C31 C32 C33 -177.3(9) . . . . ? C31 C32 C33 C34 -2.7(18) . . . . ? C32 C33 C34 C35 3.0(19) . . . . ? C33 C34 C35 C36 -1(2) . . . . ? C32 C31 C36 C35 1.5(17) . . . . ? P2 C31 C36 C35 178.9(9) . . . . ? C34 C35 C36 C31 -1.1(19) . . . . ? C31 P2 C41 C46 -28.3(10) . . . . ? C2 P2 C41 C46 81.2(10) . . . . ? Os1 P2 C41 C46 -155.6(8) . . . . ? C31 P2 C41 C42 156.6(9) . . . . ? C2 P2 C41 C42 -93.9(9) . . . . ? Os1 P2 C41 C42 29.3(10) . . . . ? C46 C41 C42 C43 -3.1(17) . . . . ? P2 C41 C42 C43 172.1(9) . . . . ? C41 C42 C43 C44 3(2) . . . . ? C42 C43 C44 C45 -3(2) . . . . ? C43 C44 C45 C46 2(2) . . . . ? C42 C41 C46 C45 2.8(17) . . . . ? P2 C41 C46 C45 -172.2(9) . . . . ? C44 C45 C46 C41 -2(2) . . . . ? C61 P3 C51 C56 -27.4(12) . . . . ? C3 P3 C51 C56 80.3(11) . . . . ? Ru1 P3 C51 C56 -155.3(9) . . . . ? C61 P3 C51 C52 154.5(10) . . . . ? C3 P3 C51 C52 -97.9(11) . . . . ? Ru1 P3 C51 C52 26.6(12) . . . . ? C56 C51 C52 C53 2(2) . . . . ? P3 C51 C52 C53 -179.8(11) . . . . ? C51 C52 C53 C54 -1(2) . . . . ? C52 C53 C54 C55 1(3) . . . . ? C53 C54 C55 C56 -1(3) . . . . ? C54 C55 C56 C51 2(2) . . . . ? C52 C51 C56 C55 -2(2) . . . . ? P3 C51 C56 C55 179.4(12) . . . . ? C51 P3 C61 C66 110.6(12) . . . . ? C3 P3 C61 C66 2.4(12) . . . . ? Ru1 P3 C61 C66 -118.0(11) . . . . ? C51 P3 C61 C62 -70.6(12) . . . . ? C3 P3 C61 C62 -178.8(11) . . . . ? Ru1 P3 C61 C62 60.8(12) . . . . ? C66 C61 C62 C63 -2(2) . . . . ? P3 C61 C62 C63 179.3(15) . . . . ? C61 C62 C63 C64 1(3) . . . . ? C62 C63 C64 C65 0(3) . . . . ? C63 C64 C65 C66 -1(3) . . . . ? C62 C61 C66 C65 1(2) . . . . ? P3 C61 C66 C65 179.7(11) . . . . ? C64 C65 C66 C61 0(2) . . . . ? C81 P4 C71 C76 33.4(10) . . . . ? C4 P4 C71 C76 -75.2(10) . . . . ? Ru1 P4 C71 C76 161.3(8) . . . . ? C81 P4 C71 C72 -147.8(9) . . . . ? C4 P4 C71 C72 103.6(9) . . . . ? Ru1 P4 C71 C72 -20.0(10) . . . . ? C76 C71 C72 C73 -1.5(17) . . . . ? P4 C71 C72 C73 179.7(10) . . . . ? C71 C72 C73 C74 0(2) . . . . ? C72 C73 C74 C75 1(2) . . . . ? C73 C74 C75 C76 -1(2) . . . . ? C74 C75 C76 C71 0(2) . . . . ? C72 C71 C76 C75 1.4(18) . . . . ? P4 C71 C76 C75 -179.8(11) . . . . ? C71 P4 C81 C82 -120.8(11) . . . . ? C4 P4 C81 C82 -13.6(12) . . . . ? Ru1 P4 C81 C82 106.1(10) . . . . ? C71 P4 C81 C86 59.1(12) . . . . ? C4 P4 C81 C86 166.4(11) . . . . ? Ru1 P4 C81 C86 -73.9(12) . . . . ? C86 C81 C82 C83 1(2) . . . . ? P4 C81 C82 C83 -178.9(11) . . . . ? C81 C82 C83 C84 0(3) . . . . ? C82 C83 C84 C85 0(3) . . . . ? C83 C84 C85 C86 0(3) . . . . ? C82 C81 C86 C85 -2(2) . . . . ? P4 C81 C86 C85 178.4(14) . . . . ? C84 C85 C86 C81 1(3) . . . . ? C1E N1 C1A C1B 4.4(17) . . . . ? Os1 N1 C1A C1B -176.7(9) . . . . ? N1 C1A C1B C1C -5(2) . . . . ? C1A C1B C1C C1D 2(2) . . . . ? C1B C1C C1D C1E 1(2) . . . . ? C1C C1D C1E N1 -1(2) . . . . ? C1C C1D C1E C2E 176.1(12) . . . . ? C1A N1 C1E C1D -1.5(16) . . . . ? Os1 N1 C1E C1D 179.5(10) . . . . ? C1A N1 C1E C2E -178.8(9) . . . . ? Os1 N1 C1E C2E 2.2(12) . . . . ? C2E N2 C2A C2B 1.1(15) . . . . ? Os1 N2 C2A C2B -178.5(9) . . . . ? N2 C2A C2B C2C -1(2) . . . . ? C2A C2B C2C C2D 0(2) . . . . ? C2B C2C C2D C2E 1(2) . . . . ? C2C C2D C2E N2 -0.8(18) . . . . ? C2C C2D C2E C1E 177.7(13) . . . . ? C2A N2 C2E C2D -0.3(14) . . . . ? Os1 N2 C2E C2D 179.4(8) . . . . ? C2A N2 C2E C1E -179.0(9) . . . . ? Os1 N2 C2E C1E 0.7(11) . . . . ? C1D C1E C2E C2D 2.2(18) . . . . ? N1 C1E C2E C2D 179.6(10) . . . . ? C1D C1E C2E N2 -179.2(11) . . . . ? N1 C1E C2E N2 -1.9(13) . . . . ? C3E N3 C3A C3B -0.2(16) . . . . ? Os1 N3 C3A C3B -177.7(9) . . . . ? N3 C3A C3B C3C 2.6(18) . . . . ? C3A C3B C3C C3D -3.9(19) . . . . ? C3B C3C C3D C3E 2.9(19) . . . . ? C3C C3D C3E N3 -0.4(17) . . . . ? C3C C3D C3E C4E -172.7(11) . . . . ? C3A N3 C3E C3D -0.9(15) . . . . ? Os1 N3 C3E C3D 176.9(8) . . . . ? C3A N3 C3E C4E 172.1(9) . . . . ? Os1 N3 C3E C4E -10.1(11) . . . . ? C4E N4 C4A C4B -9.0(17) . . . . ? Os1 N4 C4A C4B 177.3(9) . . . . ? N4 C4A C4B C4C 3(2) . . . . ? C4A C4B C4C C4D 4(2) . . . . ? C4B C4C C4D C4E -3(2) . . . . ? C4C C4D C4E N4 -3(2) . . . . ? C4C C4D C4E C3E 170.7(13) . . . . ? C4A N4 C4E C4D 9.0(15) . . . . ? Os1 N4 C4E C4D -176.5(9) . . . . ? C4A N4 C4E C3E -165.3(10) . . . . ? Os1 N4 C4E C3E 9.3(11) . . . . ? C3D C3E C4E C4D -0.5(18) . . . . ? N3 C3E C4E C4D -173.4(10) . . . . ? C3D C3E C4E N4 173.4(10) . . . . ? N3 C3E C4E N4 0.6(13) . . . . ? C5E N7 C5A C5B 1(3) . . . . ? Ru1 N7 C5A C5B -174.0(15) . . . . ? N7 C5A C5B C5C 5(4) . . . . ? C5A C5B C5C C5D -9(4) . . . . ? C5B C5C C5D C5E 8(5) . . . . ? C5A N7 C5E C5D -3(3) . . . . ? Ru1 N7 C5E C5D 172.8(19) . . . . ? C5A N7 C5E C6E 171.2(15) . . . . ? Ru1 N7 C5E C6E -13.0(19) . . . . ? C5C C5D C5E N7 -1(4) . . . . ? C5C C5D C5E C6E -175(3) . . . . ? C6E N8 C6A C6B -2(2) . . . . ? Ru1 N8 C6A C6B 170.5(14) . . . . ? N8 C6A C6B C6C -1(3) . . . . ? C6A C6B C6C C6D 4(4) . . . . ? C6B C6C C6D C6E -4(4) . . . . ? C6A N8 C6E C6D 2(3) . . . . ? Ru1 N8 C6E C6D -171.9(17) . . . . ? C6A N8 C6E C5E -170.8(15) . . . . ? Ru1 N8 C6E C5E 15.8(19) . . . . ? C6C C6D C6E N8 1(4) . . . . ? C6C C6D C6E C5E 173(2) . . . . ? N7 C5E C6E N8 -2(2) . . . . ? C5D C5E C6E N8 173(2) . . . . ? N7 C5E C6E C6D -174.4(19) . . . . ? C5D C5E C6E C6D 0(3) . . . . ? _diffrn_reflns_theta_full 25.38 _diffrn_measured_fraction 0.997 _refine_diff_density_max 1.140 _refine_diff_density_min -0.750 _refine_diff_density_rms 0.110 #============================================================================= # END of CIF #=============================================================================