data_5a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H36 Cl3 N2 O2 P Ru' _chemical_formula_weight 707.01 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 33.7082(10) _cell_length_b 10.0040(3) _cell_length_c 37.0802(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 12504.1(8) _cell_formula_units_Z 16 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 50857 _cell_measurement_theta_min 2.15 _cell_measurement_theta_max 25.75 _exptl_crystal_description needle _exptl_crystal_colour 'light yellow' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.502 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5792 _exptl_absorpt_coefficient_mu 0.840 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.499 _exptl_absorpt_correction_T_max 0.841 _exptl_absorpt_process_details 'DELrefABS, (PLATON03, Speck, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS' _diffrn_measurement_method 'phi oscillation' _diffrn_detector_area_resol_mean 0.81\%A _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 106561 _diffrn_reflns_av_R_equivalents 0.0948 _diffrn_reflns_av_sigmaI/netI 0.0531 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_theta_min 1.21 _diffrn_reflns_theta_max 25.20 _reflns_number_total 11147 _reflns_number_gt 7769 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE (Stoe IPDS Software, 2000)' _computing_cell_refinement 'CELL (Stoe IPDS Software, 2000)' _computing_data_reduction 'INTEGRATE (Stoe IPDS Software, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON99 (Spek, 1990)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1070P)^2^+22.1794P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00008(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 11147 _refine_ls_number_parameters 748 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1083 _refine_ls_R_factor_gt 0.0724 _refine_ls_wR_factor_ref 0.2015 _refine_ls_wR_factor_gt 0.1845 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C -0.1660(2) 0.4028(7) 0.39919(19) 0.0387(16) Uani 1 1 d . . . C2 C -0.1517(3) 0.2165(8) 0.4311(2) 0.051(2) Uani 1 1 d . . . H2A H -0.1469 0.1591 0.4510 0.061 Uiso 1 1 calc R . . C3 C -0.1506(2) 0.1813(8) 0.3960(2) 0.0452(19) Uani 1 1 d . . . H3A H -0.1449 0.0958 0.3861 0.054 Uiso 1 1 calc R . . C4 C -0.1622(2) 0.3197(7) 0.3382(2) 0.0433(18) Uani 1 1 d . . . H4A H -0.1758 0.2435 0.3264 0.052 Uiso 1 1 calc R . . H4B H -0.1354 0.3289 0.3277 0.052 Uiso 1 1 calc R . . C5 C -0.1856(2) 0.4466(8) 0.33280(19) 0.0417(17) Uani 1 1 d D . . H5 H -0.2132(8) 0.431(8) 0.331(2) 0.06(2) Uiso 1 1 d D . . C6 C -0.1693(2) 0.5626(7) 0.31960(19) 0.0391(17) Uani 1 1 d D . . H6A H -0.1853(18) 0.607(7) 0.3021(15) 0.04(2) Uiso 1 1 d D . . H6B H -0.1422(8) 0.560(7) 0.3127(18) 0.032(18) Uiso 1 1 d D . . C7 C -0.1647(3) 0.4254(10) 0.4668(2) 0.066(3) Uani 1 1 d . . . H7C H -0.1466 0.3873 0.4847 0.098 Uiso 1 1 calc R . . H7A H -0.1921 0.4185 0.4757 0.098 Uiso 1 1 calc R . . H7B H -0.1581 0.5196 0.4628 0.098 Uiso 1 1 calc R . . C8 C -0.2063(2) 0.7829(8) 0.3958(2) 0.052(2) Uani 1 1 d . . . H8A H -0.1903 0.8609 0.3971 0.062 Uiso 1 1 calc R . . C9 C -0.2123(3) 0.6884(8) 0.4239(2) 0.051(2) Uani 1 1 d . . . H9A H -0.2007 0.6909 0.4473 0.061 Uiso 1 1 calc R . . C10 C -0.2387(2) 0.5895(9) 0.4105(2) 0.050(2) Uani 1 1 d . . . H10A H -0.2483 0.5148 0.4238 0.060 Uiso 1 1 calc R . . C11 C -0.2486(2) 0.6198(9) 0.3745(2) 0.053(2) Uani 1 1 d . . . H11A H -0.2655 0.5692 0.3592 0.063 Uiso 1 1 calc R . . C12 C -0.2285(2) 0.7400(9) 0.3653(2) 0.054(2) Uani 1 1 d . . . H12A H -0.2298 0.7842 0.3426 0.065 Uiso 1 1 calc R . . C13 C -0.0810(2) 0.5278(7) 0.36326(19) 0.0354(15) Uani 1 1 d . . . C14 C -0.0738(2) 0.4096(7) 0.38110(19) 0.0383(16) Uani 1 1 d . . . H14A H -0.0867 0.3929 0.4034 0.046 Uiso 1 1 calc R . . C15 C -0.0480(2) 0.3148(8) 0.3674(2) 0.0441(18) Uani 1 1 d . . . H15A H -0.0436 0.2337 0.3801 0.053 Uiso 1 1 calc R . . C16 C -0.0289(3) 0.3383(9) 0.3352(2) 0.053(2) Uani 1 1 d . . . H16A H -0.0108 0.2739 0.3260 0.064 Uiso 1 1 calc R . . C17 C -0.0358(2) 0.4549(8) 0.3159(2) 0.0467(19) Uani 1 1 d . . . H17A H -0.0231 0.4695 0.2933 0.056 Uiso 1 1 calc R . . C18 C -0.0616(2) 0.5503(8) 0.32996(19) 0.0425(17) Uani 1 1 d . . . H18A H -0.0662 0.6310 0.3171 0.051 Uiso 1 1 calc R . . C19 C -0.1036(2) 0.8011(7) 0.35667(18) 0.0371(16) Uani 1 1 d . . . C20 C -0.1298(2) 0.8615(7) 0.33310(19) 0.0400(17) Uani 1 1 d . . . H20A H -0.1559 0.8275 0.3307 0.048 Uiso 1 1 calc R . . C21 C -0.1180(3) 0.9721(8) 0.3129(2) 0.0457(18) Uani 1 1 d . . . H21A H -0.1360 1.0117 0.2964 0.055 Uiso 1 1 calc R . . C22 C -0.0803(3) 1.0244(7) 0.3166(2) 0.048(2) Uani 1 1 d . . . H22A H -0.0723 1.0993 0.3027 0.057 Uiso 1 1 calc R . . C23 C -0.0545(2) 0.9669(8) 0.3408(2) 0.050(2) Uani 1 1 d . . . H23A H -0.0288 1.0040 0.3439 0.060 Uiso 1 1 calc R . . C24 C -0.0654(2) 0.8561(8) 0.3607(2) 0.0430(17) Uani 1 1 d . . . H24A H -0.0471 0.8169 0.3771 0.052 Uiso 1 1 calc R . . C25 C -0.0954(2) 0.6848(7) 0.42606(19) 0.0427(18) Uani 1 1 d . . . C26 C -0.0579(3) 0.6420(8) 0.4369(2) 0.050(2) Uani 1 1 d . . . H26A H -0.0421 0.5898 0.4211 0.060 Uiso 1 1 calc R . . C27 C -0.0436(4) 0.6753(10) 0.4706(3) 0.074(3) Uani 1 1 d . . . H27A H -0.0183 0.6432 0.4777 0.088 Uiso 1 1 calc R . . C28 C -0.0644(4) 0.7514(10) 0.4934(2) 0.071(3) Uani 1 1 d . . . H28A H -0.0539 0.7726 0.5165 0.085 Uiso 1 1 calc R . . C29 C -0.1015(4) 0.7995(10) 0.4833(2) 0.074(3) Uani 1 1 d . . . H29A H -0.1163 0.8549 0.4992 0.089 Uiso 1 1 calc R . . C30 C -0.1169(3) 0.7657(10) 0.4495(2) 0.059(2) Uani 1 1 d . . . H30A H -0.1423 0.7982 0.4425 0.070 Uiso 1 1 calc R . . C31 C -0.1659(2) 0.6352(7) 0.1536(2) 0.0397(16) Uani 1 1 d . . . C32 C -0.1492(3) 0.4541(8) 0.1216(2) 0.051(2) Uani 1 1 d . . . H32A H -0.1434 0.3983 0.1016 0.061 Uiso 1 1 calc R . . C33 C -0.1488(2) 0.4176(8) 0.1559(2) 0.0475(19) Uani 1 1 d . . . H33A H -0.1424 0.3317 0.1652 0.057 Uiso 1 1 calc R . . C34 C -0.1625(2) 0.5493(7) 0.21473(19) 0.0403(17) Uani 1 1 d . . . H34B H -0.1358 0.5591 0.2254 0.048 Uiso 1 1 calc R . . H34A H -0.1758 0.4716 0.2261 0.048 Uiso 1 1 calc R . . C35 C -0.1867(2) 0.6752(7) 0.2208(2) 0.0394(17) Uani 1 1 d D . . H35 H -0.2119(10) 0.635(6) 0.2234(16) 0.023(16) Uiso 1 1 d D . . C36 C -0.1696(2) 0.7910(7) 0.23374(19) 0.0396(17) Uani 1 1 d D . . H36A H -0.1419(7) 0.790(7) 0.2385(19) 0.04(2) Uiso 1 1 d D . . H36B H -0.1852(16) 0.859(6) 0.244(2) 0.06(2) Uiso 1 1 d D . . C37 C -0.1636(3) 0.6623(8) 0.0863(2) 0.055(2) Uani 1 1 d . . . H37C H -0.1530 0.6089 0.0664 0.083 Uiso 1 1 calc R . . H37B H -0.1488 0.7463 0.0881 0.083 Uiso 1 1 calc R . . H37A H -0.1917 0.6817 0.0818 0.083 Uiso 1 1 calc R . . C38 C -0.2321(2) 0.9623(7) 0.1885(2) 0.0417(17) Uani 1 1 d . . . H38A H -0.2340 1.0036 0.2115 0.050 Uiso 1 1 calc R . . C39 C -0.2510(2) 0.8395(8) 0.1778(2) 0.0459(18) Uani 1 1 d . . . H39A H -0.2680 0.7858 0.1922 0.055 Uiso 1 1 calc R . . C40 C -0.2396(2) 0.8137(8) 0.1414(2) 0.0487(19) Uani 1 1 d . . . H40A H -0.2474 0.7389 0.1273 0.058 Uiso 1 1 calc R . . C41 C -0.2145(3) 0.9198(8) 0.1300(2) 0.050(2) Uani 1 1 d . . . H41A H -0.2027 0.9280 0.1068 0.060 Uiso 1 1 calc R . . C42 C -0.2100(2) 1.0106(7) 0.1587(2) 0.0455(18) Uani 1 1 d . . . H42A H -0.1948 1.0905 0.1582 0.055 Uiso 1 1 calc R . . C43 C -0.0826(2) 0.7770(7) 0.1910(2) 0.0386(16) Uani 1 1 d . . . C44 C -0.0744(2) 0.6553(7) 0.1733(2) 0.0420(17) Uani 1 1 d . . . H44A H -0.0869 0.6358 0.1509 0.050 Uiso 1 1 calc R . . C45 C -0.0483(2) 0.5643(7) 0.1881(2) 0.0470(19) Uani 1 1 d . . . H45A H -0.0429 0.4830 0.1758 0.056 Uiso 1 1 calc R . . C46 C -0.0302(3) 0.5902(9) 0.2202(2) 0.052(2) Uani 1 1 d . . . H46A H -0.0121 0.5271 0.2300 0.062 Uiso 1 1 calc R . . C47 C -0.0378(2) 0.7073(9) 0.2383(2) 0.052(2) Uani 1 1 d . . . H47A H -0.0250 0.7244 0.2607 0.063 Uiso 1 1 calc R . . C48 C -0.0642(2) 0.8013(8) 0.2241(2) 0.0429(17) Uani 1 1 d . . . H48A H -0.0697 0.8815 0.2369 0.051 Uiso 1 1 calc R . . C49 C -0.1085(2) 1.0461(7) 0.1961(2) 0.0383(17) Uani 1 1 d . . . C50 C -0.0718(2) 1.1067(7) 0.1914(2) 0.0444(18) Uani 1 1 d . . . H50A H -0.0532 1.0701 0.1749 0.053 Uiso 1 1 calc R . . C51 C -0.0624(3) 1.2207(8) 0.2108(2) 0.050(2) Uani 1 1 d . . . H51A H -0.0371 1.2611 0.2075 0.060 Uiso 1 1 calc R . . C52 C -0.0889(2) 1.2771(7) 0.2350(2) 0.0457(19) Uani 1 1 d . . . H52A H -0.0820 1.3554 0.2481 0.055 Uiso 1 1 calc R . . C53 C -0.1259(2) 1.2171(7) 0.23982(19) 0.0405(17) Uani 1 1 d . . . H53A H -0.1445 1.2550 0.2562 0.049 Uiso 1 1 calc R . . C54 C -0.1357(2) 1.1024(7) 0.22083(19) 0.0383(16) Uani 1 1 d . . . H54A H -0.1607 1.0613 0.2245 0.046 Uiso 1 1 calc R . . C55 C -0.0997(2) 0.9316(7) 0.12734(19) 0.0395(17) Uani 1 1 d . . . C56 C -0.1215(3) 1.0201(8) 0.1055(2) 0.052(2) Uani 1 1 d . . . H56A H -0.1460 1.0543 0.1141 0.062 Uiso 1 1 calc R . . C57 C -0.1084(3) 1.0580(9) 0.0724(2) 0.054(2) Uani 1 1 d . . . H57A H -0.1235 1.1182 0.0581 0.065 Uiso 1 1 calc R . . C58 C -0.0729(3) 1.0079(9) 0.0597(2) 0.062(2) Uani 1 1 d . . . H58A H -0.0641 1.0319 0.0363 0.074 Uiso 1 1 calc R . . C59 C -0.0501(3) 0.9234(9) 0.0806(3) 0.064(2) Uani 1 1 d . . . H59A H -0.0252 0.8920 0.0721 0.077 Uiso 1 1 calc R . . C60 C -0.0640(3) 0.8852(8) 0.1142(2) 0.0490(19) Uani 1 1 d . . . H60A H -0.0487 0.8258 0.1285 0.059 Uiso 1 1 calc R . . C61 C -0.0453(5) 0.3752(13) 0.0744(3) 0.102(4) Uani 1 1 d . . . H61A H -0.0684 0.3406 0.0607 0.122 Uiso 1 1 calc R . . H61B H -0.0211 0.3578 0.0601 0.122 Uiso 1 1 calc R . . C62 C -0.0494(6) 0.1175(15) 0.4762(4) 0.141(7) Uani 1 1 d . . . H62A H -0.0246 0.0887 0.4882 0.170 Uiso 1 1 calc R . . H62B H -0.0720 0.0898 0.4915 0.170 Uiso 1 1 calc R . . Cl1 Cl -0.13959(14) 0.3757(3) 0.02606(7) 0.1079(12) Uani 1 1 d . . . Cl2 Cl -0.22079(6) 0.0257(2) 0.28967(6) 0.0544(5) Uani 1 1 d . . . Cl3 Cl -0.05082(16) 0.5503(4) 0.08128(11) 0.1327(16) Uani 1 1 d . . . Cl4 Cl -0.04189(11) 0.2917(3) 0.11623(8) 0.0931(9) Uani 1 1 d . . . Cl5 Cl -0.05311(15) 0.0392(4) 0.43411(11) 0.1239(14) Uani 1 1 d . . . Cl6 Cl -0.04943(10) 0.2943(3) 0.47169(7) 0.0863(8) Uani 1 1 d . . . N1 N -0.1611(2) 0.3516(6) 0.43283(16) 0.0455(15) Uani 1 1 d . . . N2 N -0.15972(18) 0.2980(6) 0.37749(16) 0.0390(14) Uani 1 1 d . . . N3 N -0.1597(2) 0.5874(6) 0.12007(17) 0.0452(15) Uani 1 1 d . . . N4 N -0.15948(18) 0.5294(6) 0.17541(17) 0.0392(14) Uani 1 1 d . . . O1 O -0.27360(19) 0.3669(7) 0.02613(14) 0.0623(16) Uani 1 1 d . . . O2 O -0.2156(3) 0.1775(9) 0.0600(2) 0.099(3) Uani 1 1 d . . . O3 O -0.21820(18) 0.3114(6) 0.25673(16) 0.0605(15) Uani 1 1 d . . . O4 O -0.2867(4) 0.4435(12) 0.4928(3) 0.134(4) Uani 1 1 d . . . P1 P -0.11678(6) 0.64829(18) 0.38120(5) 0.0340(4) Uani 1 1 d . . . P2 P -0.11992(6) 0.88976(17) 0.17215(5) 0.0350(4) Uani 1 1 d . . . Ru1 Ru -0.182158(18) 0.58444(6) 0.378411(15) 0.03548(18) Uani 1 1 d . . . Ru2 Ru -0.184071(17) 0.81439(5) 0.175013(15) 0.03518(18) 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 C1 0.040(4) 0.035(4) 0.041(4) 0.005(3) 0.005(3) -0.002(3) C2 0.071(6) 0.036(4) 0.046(4) 0.015(4) 0.001(4) 0.000(4) C3 0.054(5) 0.039(4) 0.043(4) 0.012(3) 0.000(4) -0.003(4) C4 0.051(5) 0.039(4) 0.040(4) -0.003(3) -0.001(3) 0.001(4) C5 0.044(4) 0.050(4) 0.031(3) -0.006(3) 0.001(3) -0.001(4) C6 0.044(4) 0.041(4) 0.032(4) 0.006(3) -0.005(3) -0.002(3) C7 0.092(7) 0.067(6) 0.038(4) 0.005(4) 0.007(4) 0.007(5) C8 0.044(5) 0.037(4) 0.075(6) -0.011(4) 0.014(4) 0.007(4) C9 0.052(5) 0.052(5) 0.049(5) -0.007(4) 0.006(4) 0.006(4) C10 0.039(4) 0.055(5) 0.056(5) -0.002(4) 0.012(4) 0.002(4) C11 0.033(4) 0.063(5) 0.062(5) -0.009(4) 0.003(4) 0.001(4) C12 0.045(5) 0.061(5) 0.055(5) 0.012(4) 0.007(4) 0.017(4) C13 0.032(4) 0.039(4) 0.036(4) -0.004(3) -0.001(3) 0.002(3) C14 0.036(4) 0.040(4) 0.039(4) -0.003(3) 0.001(3) -0.002(3) C15 0.044(4) 0.037(4) 0.052(5) 0.003(3) -0.007(4) 0.002(3) C16 0.046(5) 0.057(5) 0.056(5) -0.015(4) 0.003(4) 0.005(4) C17 0.049(5) 0.051(5) 0.040(4) -0.004(4) 0.010(3) 0.004(4) C18 0.045(4) 0.047(4) 0.036(4) 0.006(3) 0.004(3) 0.000(4) C19 0.054(5) 0.028(3) 0.029(3) -0.004(3) -0.001(3) 0.002(3) C20 0.044(4) 0.033(4) 0.043(4) -0.002(3) -0.001(3) -0.002(3) C21 0.057(5) 0.038(4) 0.042(4) 0.006(3) 0.000(4) 0.000(4) C22 0.064(6) 0.029(4) 0.050(5) 0.007(3) 0.009(4) -0.002(4) C23 0.043(5) 0.051(5) 0.057(5) 0.003(4) -0.001(4) -0.006(4) C24 0.043(4) 0.040(4) 0.046(4) 0.009(3) -0.002(3) -0.003(3) C25 0.052(5) 0.039(4) 0.037(4) 0.003(3) -0.003(3) -0.008(4) C26 0.055(5) 0.044(4) 0.050(5) -0.005(4) -0.017(4) -0.003(4) C27 0.095(8) 0.060(6) 0.066(6) 0.008(5) -0.041(6) -0.007(6) C28 0.109(9) 0.060(6) 0.044(5) 0.002(5) -0.032(6) -0.021(6) C29 0.110(9) 0.068(6) 0.045(5) -0.023(5) 0.010(5) -0.028(6) C30 0.061(6) 0.072(6) 0.043(4) -0.015(4) 0.004(4) -0.008(5) C31 0.039(4) 0.037(4) 0.044(4) 0.001(3) -0.004(3) 0.002(3) C32 0.063(5) 0.041(4) 0.049(5) -0.015(4) -0.001(4) 0.003(4) C33 0.054(5) 0.031(4) 0.057(5) -0.002(4) 0.005(4) -0.001(3) C34 0.049(4) 0.033(4) 0.039(4) 0.001(3) -0.002(3) 0.000(3) C35 0.036(4) 0.036(4) 0.046(4) 0.008(3) 0.006(3) -0.005(3) C36 0.047(5) 0.037(4) 0.034(4) 0.006(3) 0.000(3) 0.000(3) C37 0.080(6) 0.045(5) 0.040(4) 0.003(4) -0.005(4) 0.006(4) C38 0.038(4) 0.037(4) 0.050(4) 0.001(3) -0.005(3) 0.014(3) C39 0.035(4) 0.048(4) 0.056(5) 0.000(4) -0.003(4) 0.004(3) C40 0.047(5) 0.044(4) 0.055(5) 0.001(4) -0.010(4) 0.004(4) C41 0.055(5) 0.051(5) 0.044(4) 0.009(4) -0.005(4) 0.017(4) C42 0.046(5) 0.032(4) 0.058(5) 0.006(3) -0.005(4) 0.006(3) C43 0.038(4) 0.034(4) 0.045(4) 0.006(3) 0.005(3) -0.002(3) C44 0.038(4) 0.036(4) 0.051(4) 0.008(3) 0.006(3) -0.006(3) C45 0.053(5) 0.026(4) 0.061(5) 0.015(3) 0.010(4) 0.003(3) C46 0.048(5) 0.053(5) 0.055(5) 0.023(4) 0.002(4) 0.006(4) C47 0.047(5) 0.065(6) 0.045(4) 0.020(4) -0.005(4) -0.001(4) C48 0.041(4) 0.043(4) 0.045(4) 0.011(3) 0.010(3) 0.000(3) C49 0.044(4) 0.027(3) 0.044(4) 0.009(3) -0.009(3) 0.001(3) C50 0.038(4) 0.036(4) 0.059(5) 0.010(4) 0.000(4) -0.001(3) C51 0.048(5) 0.041(4) 0.060(5) 0.007(4) -0.011(4) -0.009(4) C52 0.061(5) 0.030(4) 0.046(4) -0.002(3) -0.010(4) 0.000(4) C53 0.061(5) 0.028(4) 0.033(4) 0.002(3) -0.001(3) 0.001(3) C54 0.043(4) 0.034(4) 0.038(4) 0.011(3) -0.003(3) 0.003(3) C55 0.047(4) 0.033(4) 0.038(4) 0.005(3) -0.002(3) -0.003(3) C56 0.053(5) 0.048(5) 0.054(5) 0.012(4) 0.005(4) -0.001(4) C57 0.069(6) 0.048(5) 0.046(5) 0.010(4) -0.007(4) 0.001(4) C58 0.087(7) 0.061(6) 0.037(4) 0.006(4) 0.001(4) -0.007(5) C59 0.070(6) 0.061(6) 0.062(6) 0.001(5) 0.024(5) 0.001(5) C60 0.052(5) 0.046(5) 0.049(5) 0.001(4) 0.008(4) 0.002(4) C61 0.160(13) 0.078(8) 0.067(7) 0.008(6) -0.002(8) 0.007(8) C62 0.24(2) 0.100(10) 0.085(9) 0.009(8) -0.027(11) -0.061(12) Cl1 0.192(4) 0.0740(18) 0.0574(15) -0.0150(14) -0.0028(19) 0.018(2) Cl2 0.0536(12) 0.0486(11) 0.0609(12) -0.0072(9) 0.0163(10) -0.0026(9) Cl3 0.208(5) 0.088(2) 0.102(3) 0.009(2) 0.023(3) 0.007(3) Cl4 0.110(2) 0.0851(19) 0.0843(19) 0.0057(16) -0.0163(17) -0.0101(17) Cl5 0.174(4) 0.090(2) 0.108(3) 0.009(2) 0.017(3) 0.009(2) Cl6 0.105(2) 0.0903(19) 0.0636(15) 0.0000(14) -0.0159(15) -0.0114(16) N1 0.057(4) 0.042(3) 0.037(3) 0.009(3) 0.005(3) 0.006(3) N2 0.042(3) 0.035(3) 0.040(3) 0.002(3) 0.000(3) -0.001(3) N3 0.055(4) 0.039(3) 0.041(3) -0.006(3) -0.004(3) 0.006(3) N4 0.042(4) 0.030(3) 0.045(3) -0.001(3) -0.006(3) 0.003(3) O1 0.072(4) 0.080(4) 0.035(3) 0.025(3) -0.002(3) 0.007(3) O2 0.120(7) 0.112(7) 0.064(4) 0.009(4) 0.024(4) 0.008(5) O3 0.059(4) 0.065(4) 0.057(4) 0.010(3) 0.000(3) -0.002(3) O4 0.174(11) 0.137(9) 0.092(7) -0.012(6) 0.023(7) 0.017(8) P1 0.0409(10) 0.0290(9) 0.0320(9) 0.0008(7) -0.0011(8) -0.0009(8) P2 0.0395(10) 0.0286(9) 0.0370(9) 0.0015(7) 0.0010(8) -0.0003(8) Ru1 0.0371(3) 0.0343(3) 0.0350(3) 0.0011(2) 0.0015(3) 0.0004(3) Ru2 0.0371(3) 0.0314(3) 0.0371(3) 0.0012(2) -0.0001(3) 0.0012(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 C1 N2 1.339(9) . ? C1 N1 1.359(9) . ? C1 Ru1 2.047(7) . ? C2 C3 1.348(11) . ? C2 N1 1.390(10) . ? C2 H2A 0.9500 . ? C3 N2 1.388(9) . ? C3 H3A 0.9500 . ? C4 N2 1.475(9) . ? C4 C5 1.508(11) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.374(11) . ? C5 Ru1 2.185(7) . ? C5 H5 0.94(2) . ? C6 Ru1 2.234(7) . ? C6 H6A 0.95(2) . ? C6 H6B 0.95(2) . ? C7 N1 1.466(10) . ? C7 H7C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C8 C9 1.423(12) . ? C8 C12 1.423(13) . ? C8 Ru1 2.240(7) . ? C8 H8A 0.9500 . ? C9 C10 1.422(12) . ? C9 Ru1 2.228(8) . ? C9 H9A 0.9500 . ? C10 C11 1.411(12) . ? C10 Ru1 2.249(8) . ? C10 H10A 0.9500 . ? C11 C12 1.421(13) . ? C11 Ru1 2.271(8) . ? C11 H11A 0.9500 . ? C12 Ru1 2.259(8) . ? C12 H12A 0.9500 . ? C13 C14 1.376(10) . ? C13 C18 1.415(10) . ? C13 P1 1.831(7) . ? C14 C15 1.382(10) . ? C14 H14A 0.9500 . ? C15 C16 1.378(12) . ? C15 H15A 0.9500 . ? C16 C17 1.389(12) . ? C16 H16A 0.9500 . ? C17 C18 1.392(11) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C20 1.382(10) . ? C19 C24 1.406(11) . ? C19 P1 1.834(7) . ? C20 C21 1.394(11) . ? C20 H20A 0.9500 . ? C21 C22 1.380(12) . ? C21 H21A 0.9500 . ? C22 C23 1.376(12) . ? C22 H22A 0.9500 . ? C23 C24 1.380(11) . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 C30 1.391(12) . ? C25 C26 1.394(11) . ? C25 P1 1.849(7) . ? C26 C27 1.378(12) . ? C26 H26A 0.9500 . ? C27 C28 1.338(15) . ? C27 H27A 0.9500 . ? C28 C29 1.391(16) . ? C28 H28A 0.9500 . ? C29 C30 1.397(13) . ? C29 H29A 0.9500 . ? C30 H30A 0.9500 . ? C31 N3 1.347(9) . ? C31 N4 1.350(9) . ? C31 Ru2 2.054(7) . ? C32 C33 1.322(12) . ? C32 N3 1.382(10) . ? C32 H32A 0.9500 . ? C33 N4 1.381(10) . ? C33 H33A 0.9500 . ? C34 N4 1.475(9) . ? C34 C35 1.517(10) . ? C34 H34B 0.9900 . ? C34 H34A 0.9900 . ? C35 C36 1.381(10) . ? C35 Ru2 2.197(7) . ? C35 H35 0.94(2) . ? C36 Ru2 2.244(7) . ? C36 H36A 0.949(19) . ? C36 H36B 0.95(2) . ? C37 N3 1.465(10) . ? C37 H37C 0.9800 . ? C37 H37B 0.9800 . ? C37 H37A 0.9800 . ? C38 C42 1.416(11) . ? C38 C39 1.441(11) . ? C38 Ru2 2.249(7) . ? C38 H38A 0.9500 . ? C39 C40 1.426(11) . ? C39 Ru2 2.273(8) . ? C39 H39A 0.9500 . ? C40 C41 1.422(12) . ? C40 Ru2 2.248(8) . ? C40 H40A 0.9500 . ? C41 C42 1.408(12) . ? C41 Ru2 2.224(7) . ? C41 H41A 0.9500 . ? C42 Ru2 2.232(7) . ? C42 H42A 0.9500 . ? C43 C48 1.395(11) . ? C43 C44 1.411(11) . ? C43 P2 1.828(7) . ? C44 C45 1.379(11) . ? C44 H44A 0.9500 . ? C45 C46 1.363(12) . ? C45 H45A 0.9500 . ? C46 C47 1.375(12) . ? C46 H46A 0.9500 . ? C47 C48 1.401(11) . ? C47 H47A 0.9500 . ? C48 H48A 0.9500 . ? C49 C50 1.390(11) . ? C49 C54 1.413(10) . ? C49 P2 1.838(7) . ? C50 C51 1.386(11) . ? C50 H50A 0.9500 . ? C51 C52 1.387(12) . ? C51 H51A 0.9500 . ? C52 C53 1.396(11) . ? C52 H52A 0.9500 . ? C53 C54 1.385(10) . ? C53 H53A 0.9500 . ? C54 H54A 0.9500 . ? C55 C60 1.378(11) . ? C55 C56 1.407(11) . ? C55 P2 1.844(7) . ? C56 C57 1.359(11) . ? C56 H56A 0.9500 . ? C57 C58 1.378(13) . ? C57 H57A 0.9500 . ? C58 C59 1.382(13) . ? C58 H58A 0.9500 . ? C59 C60 1.384(11) . ? C59 H59A 0.9500 . ? C60 H60A 0.9500 . ? C61 Cl4 1.765(12) . ? C61 Cl3 1.780(13) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 Cl5 1.750(14) . ? C62 Cl6 1.776(15) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? P1 Ru1 2.297(2) . ? P2 Ru2 2.293(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 C1 N1 103.7(6) . . ? N2 C1 Ru1 120.7(5) . . ? N1 C1 Ru1 135.5(6) . . ? C3 C2 N1 107.8(7) . . ? C3 C2 H2A 126.1 . . ? N1 C2 H2A 126.1 . . ? C2 C3 N2 104.5(7) . . ? C2 C3 H3A 127.7 . . ? N2 C3 H3A 127.7 . . ? N2 C4 C5 106.6(6) . . ? N2 C4 H4A 110.4 . . ? C5 C4 H4A 110.4 . . ? N2 C4 H4B 110.4 . . ? C5 C4 H4B 110.4 . . ? H4A C4 H4B 108.6 . . ? C6 C5 C4 123.3(7) . . ? C6 C5 Ru1 73.8(4) . . ? C4 C5 Ru1 113.6(5) . . ? C6 C5 H5 121(5) . . ? C4 C5 H5 112(5) . . ? Ru1 C5 H5 102(5) . . ? C5 C6 Ru1 70.0(4) . . ? C5 C6 H6A 114(5) . . ? Ru1 C6 H6A 121(5) . . ? C5 C6 H6B 117(4) . . ? Ru1 C6 H6B 117(4) . . ? H6A C6 H6B 112(6) . . ? N1 C7 H7C 109.5 . . ? N1 C7 H7A 109.5 . . ? H7C C7 H7A 109.5 . . ? N1 C7 H7B 109.5 . . ? H7C C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C9 C8 C12 108.0(8) . . ? C9 C8 Ru1 70.9(4) . . ? C12 C8 Ru1 72.3(5) . . ? C9 C8 H8A 126.0 . . ? C12 C8 H8A 126.0 . . ? Ru1 C8 H8A 122.5 . . ? C10 C9 C8 107.1(8) . . ? C10 C9 Ru1 72.3(4) . . ? C8 C9 Ru1 71.9(4) . . ? C10 C9 H9A 126.5 . . ? C8 C9 H9A 126.5 . . ? Ru1 C9 H9A 121.1 . . ? C11 C10 C9 109.2(8) . . ? C11 C10 Ru1 72.7(5) . . ? C9 C10 Ru1 70.7(4) . . ? C11 C10 H10A 125.4 . . ? C9 C10 H10A 125.4 . . ? Ru1 C10 H10A 122.9 . . ? C10 C11 C12 107.3(8) . . ? C10 C11 Ru1 71.0(5) . . ? C12 C11 Ru1 71.3(5) . . ? C10 C11 H11A 126.3 . . ? C12 C11 H11A 126.3 . . ? Ru1 C11 H11A 123.1 . . ? C11 C12 C8 108.3(8) . . ? C11 C12 Ru1 72.2(5) . . ? C8 C12 Ru1 70.8(4) . . ? C11 C12 H12A 125.9 . . ? C8 C12 H12A 125.9 . . ? Ru1 C12 H12A 122.8 . . ? C14 C13 C18 118.3(7) . . ? C14 C13 P1 120.5(5) . . ? C18 C13 P1 121.1(6) . . ? C13 C14 C15 121.6(7) . . ? C13 C14 H14A 119.2 . . ? C15 C14 H14A 119.2 . . ? C16 C15 C14 119.7(7) . . ? C16 C15 H15A 120.1 . . ? C14 C15 H15A 120.1 . . ? C15 C16 C17 120.7(8) . . ? C15 C16 H16A 119.6 . . ? C17 C16 H16A 119.6 . . ? C16 C17 C18 119.2(7) . . ? C16 C17 H17A 120.4 . . ? C18 C17 H17A 120.4 . . ? C17 C18 C13 120.5(7) . . ? C17 C18 H18A 119.8 . . ? C13 C18 H18A 119.8 . . ? C20 C19 C24 118.7(7) . . ? C20 C19 P1 121.5(6) . . ? C24 C19 P1 119.7(5) . . ? C19 C20 C21 120.3(7) . . ? C19 C20 H20A 119.8 . . ? C21 C20 H20A 119.8 . . ? C22 C21 C20 120.6(7) . . ? C22 C21 H21A 119.7 . . ? C20 C21 H21A 119.7 . . ? C23 C22 C21 119.2(7) . . ? C23 C22 H22A 120.4 . . ? C21 C22 H22A 120.4 . . ? C22 C23 C24 121.0(8) . . ? C22 C23 H23A 119.5 . . ? C24 C23 H23A 119.5 . . ? C23 C24 C19 120.1(7) . . ? C23 C24 H24A 120.0 . . ? C19 C24 H24A 120.0 . . ? C30 C25 C26 118.0(7) . . ? C30 C25 P1 118.3(6) . . ? C26 C25 P1 123.5(6) . . ? C27 C26 C25 120.3(9) . . ? C27 C26 H26A 119.9 . . ? C25 C26 H26A 119.9 . . ? C28 C27 C26 121.9(10) . . ? C28 C27 H27A 119.1 . . ? C26 C27 H27A 119.1 . . ? C27 C28 C29 119.7(8) . . ? C27 C28 H28A 120.1 . . ? C29 C28 H28A 120.1 . . ? C28 C29 C30 119.5(10) . . ? C28 C29 H29A 120.2 . . ? C30 C29 H29A 120.2 . . ? C25 C30 C29 120.5(10) . . ? C25 C30 H30A 119.8 . . ? C29 C30 H30A 119.8 . . ? N3 C31 N4 104.5(6) . . ? N3 C31 Ru2 135.5(5) . . ? N4 C31 Ru2 120.0(5) . . ? C33 C32 N3 108.1(7) . . ? C33 C32 H32A 126.0 . . ? N3 C32 H32A 126.0 . . ? C32 C33 N4 106.1(7) . . ? C32 C33 H33A 127.0 . . ? N4 C33 H33A 127.0 . . ? N4 C34 C35 107.2(6) . . ? N4 C34 H34B 110.3 . . ? C35 C34 H34B 110.3 . . ? N4 C34 H34A 110.3 . . ? C35 C34 H34A 110.3 . . ? H34B C34 H34A 108.5 . . ? C36 C35 C34 121.6(7) . . ? C36 C35 Ru2 73.8(4) . . ? C34 C35 Ru2 113.0(5) . . ? C36 C35 H35 134(4) . . ? C34 C35 H35 98(4) . . ? Ru2 C35 H35 113(4) . . ? C35 C36 Ru2 70.0(4) . . ? C35 C36 H36A 118(4) . . ? Ru2 C36 H36A 113(4) . . ? C35 C36 H36B 121(4) . . ? Ru2 C36 H36B 102(5) . . ? H36A C36 H36B 118(3) . . ? N3 C37 H37C 109.5 . . ? N3 C37 H37B 109.5 . . ? H37C C37 H37B 109.5 . . ? N3 C37 H37A 109.5 . . ? H37C C37 H37A 109.5 . . ? H37B C37 H37A 109.5 . . ? C42 C38 C39 108.0(7) . . ? C42 C38 Ru2 70.9(4) . . ? C39 C38 Ru2 72.4(4) . . ? C42 C38 H38A 126.0 . . ? C39 C38 H38A 126.0 . . ? Ru2 C38 H38A 122.4 . . ? C40 C39 C38 107.1(7) . . ? C40 C39 Ru2 70.7(4) . . ? C38 C39 Ru2 70.5(4) . . ? C40 C39 H39A 126.4 . . ? C38 C39 H39A 126.4 . . ? Ru2 C39 H39A 124.1 . . ? C41 C40 C39 107.9(7) . . ? C41 C40 Ru2 70.6(4) . . ? C39 C40 Ru2 72.6(4) . . ? C41 C40 H40A 126.0 . . ? C39 C40 H40A 126.0 . . ? Ru2 C40 H40A 122.5 . . ? C42 C41 C40 108.7(7) . . ? C42 C41 Ru2 71.9(4) . . ? C40 C41 Ru2 72.4(4) . . ? C42 C41 H41A 125.7 . . ? C40 C41 H41A 125.7 . . ? Ru2 C41 H41A 121.8 . . ? C41 C42 C38 108.3(7) . . ? C41 C42 Ru2 71.3(4) . . ? C38 C42 Ru2 72.2(4) . . ? C41 C42 H42A 125.9 . . ? C38 C42 H42A 125.9 . . ? Ru2 C42 H42A 122.3 . . ? C48 C43 C44 118.2(7) . . ? C48 C43 P2 122.2(6) . . ? C44 C43 P2 119.3(6) . . ? C45 C44 C43 120.6(8) . . ? C45 C44 H44A 119.7 . . ? C43 C44 H44A 119.7 . . ? C46 C45 C44 120.5(8) . . ? C46 C45 H45A 119.8 . . ? C44 C45 H45A 119.8 . . ? C45 C46 C47 120.4(8) . . ? C45 C46 H46A 119.8 . . ? C47 C46 H46A 119.8 . . ? C46 C47 C48 120.4(8) . . ? C46 C47 H47A 119.8 . . ? C48 C47 H47A 119.8 . . ? C43 C48 C47 119.8(8) . . ? C43 C48 H48A 120.1 . . ? C47 C48 H48A 120.1 . . ? C50 C49 C54 118.9(7) . . ? C50 C49 P2 119.8(6) . . ? C54 C49 P2 121.2(6) . . ? C51 C50 C49 119.9(8) . . ? C51 C50 H50A 120.0 . . ? C49 C50 H50A 120.0 . . ? C50 C51 C52 121.5(8) . . ? C50 C51 H51A 119.3 . . ? C52 C51 H51A 119.3 . . ? C51 C52 C53 119.0(7) . . ? C51 C52 H52A 120.5 . . ? C53 C52 H52A 120.5 . . ? C54 C53 C52 120.2(7) . . ? C54 C53 H53A 119.9 . . ? C52 C53 H53A 119.9 . . ? C53 C54 C49 120.5(7) . . ? C53 C54 H54A 119.7 . . ? C49 C54 H54A 119.7 . . ? C60 C55 C56 117.6(7) . . ? C60 C55 P2 124.4(6) . . ? C56 C55 P2 118.0(6) . . ? C57 C56 C55 121.8(8) . . ? C57 C56 H56A 119.1 . . ? C55 C56 H56A 119.1 . . ? C56 C57 C58 119.2(8) . . ? C56 C57 H57A 120.4 . . ? C58 C57 H57A 120.4 . . ? C57 C58 C59 121.0(8) . . ? C57 C58 H58A 119.5 . . ? C59 C58 H58A 119.5 . . ? C58 C59 C60 118.9(9) . . ? C58 C59 H59A 120.5 . . ? C60 C59 H59A 120.5 . . ? C55 C60 C59 121.4(8) . . ? C55 C60 H60A 119.3 . . ? C59 C60 H60A 119.3 . . ? Cl4 C61 Cl3 110.3(7) . . ? Cl4 C61 H61A 109.6 . . ? Cl3 C61 H61A 109.6 . . ? Cl4 C61 H61B 109.6 . . ? Cl3 C61 H61B 109.6 . . ? H61A C61 H61B 108.1 . . ? Cl5 C62 Cl6 111.2(8) . . ? Cl5 C62 H62A 109.4 . . ? Cl6 C62 H62A 109.4 . . ? Cl5 C62 H62B 109.4 . . ? Cl6 C62 H62B 109.4 . . ? H62A C62 H62B 108.0 . . ? C1 N1 C2 110.5(6) . . ? C1 N1 C7 126.1(7) . . ? C2 N1 C7 123.3(7) . . ? C1 N2 C3 113.4(6) . . ? C1 N2 C4 118.0(6) . . ? C3 N2 C4 128.6(6) . . ? C31 N3 C32 110.1(6) . . ? C31 N3 C37 126.4(6) . . ? C32 N3 C37 123.5(6) . . ? C31 N4 C33 111.3(6) . . ? C31 N4 C34 118.4(6) . . ? C33 N4 C34 130.2(6) . . ? C13 P1 C19 102.0(3) . . ? C13 P1 C25 101.6(3) . . ? C19 P1 C25 100.8(3) . . ? C13 P1 Ru1 115.6(2) . . ? C19 P1 Ru1 116.3(3) . . ? C25 P1 Ru1 118.0(3) . . ? C43 P2 C49 101.4(3) . . ? C43 P2 C55 103.3(3) . . ? C49 P2 C55 99.5(3) . . ? C43 P2 Ru2 115.4(2) . . ? C49 P2 Ru2 117.0(3) . . ? C55 P2 Ru2 117.7(3) . . ? C1 Ru1 C5 75.3(3) . . ? C1 Ru1 C9 104.5(3) . . ? C5 Ru1 C9 149.0(3) . . ? C1 Ru1 C6 103.2(3) . . ? C5 Ru1 C6 36.2(3) . . ? C9 Ru1 C6 150.9(3) . . ? C1 Ru1 C8 140.8(3) . . ? C5 Ru1 C8 139.6(3) . . ? C9 Ru1 C8 37.1(3) . . ? C6 Ru1 C8 116.0(3) . . ? C1 Ru1 C10 92.7(3) . . ? C5 Ru1 C10 112.3(3) . . ? C9 Ru1 C10 37.0(3) . . ? C6 Ru1 C10 133.1(3) . . ? C8 Ru1 C10 61.3(3) . . ? C1 Ru1 C12 151.3(3) . . ? C5 Ru1 C12 103.3(3) . . ? C9 Ru1 C12 61.8(3) . . ? C6 Ru1 C12 89.5(3) . . ? C8 Ru1 C12 36.9(3) . . ? C10 Ru1 C12 60.8(3) . . ? C1 Ru1 C11 115.1(3) . . ? C5 Ru1 C11 89.8(3) . . ? C9 Ru1 C11 61.8(3) . . ? C6 Ru1 C11 98.3(3) . . ? C8 Ru1 C11 61.4(3) . . ? C10 Ru1 C11 36.4(3) . . ? C12 Ru1 C11 36.6(3) . . ? C1 Ru1 P1 88.5(2) . . ? C5 Ru1 P1 105.2(2) . . ? C9 Ru1 P1 105.8(2) . . ? C6 Ru1 P1 83.4(2) . . ? C8 Ru1 P1 95.1(2) . . ? C10 Ru1 P1 141.6(2) . . ? C12 Ru1 P1 118.8(2) . . ? C11 Ru1 P1 154.9(2) . . ? C31 Ru2 C35 76.0(3) . . ? C31 Ru2 C41 105.1(3) . . ? C35 Ru2 C41 149.5(3) . . ? C31 Ru2 C42 141.2(3) . . ? C35 Ru2 C42 138.6(3) . . ? C41 Ru2 C42 36.8(3) . . ? C31 Ru2 C36 102.7(3) . . ? C35 Ru2 C36 36.2(3) . . ? C41 Ru2 C36 151.4(3) . . ? C42 Ru2 C36 116.1(3) . . ? C31 Ru2 C40 91.8(3) . . ? C35 Ru2 C40 113.1(3) . . ? C41 Ru2 C40 37.1(3) . . ? C42 Ru2 C40 61.8(3) . . ? C36 Ru2 C40 136.0(3) . . ? C31 Ru2 C38 151.0(3) . . ? C35 Ru2 C38 102.5(3) . . ? C41 Ru2 C38 61.5(3) . . ? C42 Ru2 C38 36.8(3) . . ? C36 Ru2 C38 90.6(3) . . ? C40 Ru2 C38 61.7(3) . . ? C31 Ru2 C39 114.2(3) . . ? C35 Ru2 C39 89.7(3) . . ? C41 Ru2 C39 61.6(3) . . ? C42 Ru2 C39 61.7(3) . . ? C36 Ru2 C39 100.6(3) . . ? C40 Ru2 C39 36.8(3) . . ? C38 Ru2 C39 37.2(3) . . ? C31 Ru2 P2 89.3(2) . . ? C35 Ru2 P2 106.4(2) . . ? C41 Ru2 P2 104.1(2) . . ? C42 Ru2 P2 93.9(2) . . ? C36 Ru2 P2 82.7(2) . . ? C40 Ru2 P2 139.5(2) . . ? C38 Ru2 P2 118.2(2) . . ? C39 Ru2 P2 154.5(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 N1 C2 C3 N2 -0.3(9) . . . . ? N2 C4 C5 C6 111.7(8) . . . . ? N2 C4 C5 Ru1 26.1(8) . . . . ? C4 C5 C6 Ru1 -107.9(7) . . . . ? C12 C8 C9 C10 -1.0(9) . . . . ? Ru1 C8 C9 C10 -64.2(5) . . . . ? C12 C8 C9 Ru1 63.2(5) . . . . ? C8 C9 C10 C11 1.1(9) . . . . ? Ru1 C9 C10 C11 -62.8(6) . . . . ? C8 C9 C10 Ru1 64.0(5) . . . . ? C9 C10 C11 C12 -0.8(9) . . . . ? Ru1 C10 C11 C12 -62.4(6) . . . . ? C9 C10 C11 Ru1 61.6(6) . . . . ? C10 C11 C12 C8 0.2(9) . . . . ? Ru1 C11 C12 C8 -62.0(5) . . . . ? C10 C11 C12 Ru1 62.2(6) . . . . ? C9 C8 C12 C11 0.5(9) . . . . ? Ru1 C8 C12 C11 62.9(6) . . . . ? C9 C8 C12 Ru1 -62.3(5) . . . . ? C18 C13 C14 C15 0.5(11) . . . . ? P1 C13 C14 C15 177.4(6) . . . . ? C13 C14 C15 C16 0.3(11) . . . . ? C14 C15 C16 C17 -1.5(12) . . . . ? C15 C16 C17 C18 1.8(12) . . . . ? C16 C17 C18 C13 -1.0(12) . . . . ? C14 C13 C18 C17 -0.2(11) . . . . ? P1 C13 C18 C17 -177.1(6) . . . . ? C24 C19 C20 C21 2.1(11) . . . . ? P1 C19 C20 C21 -175.4(6) . . . . ? C19 C20 C21 C22 -1.3(11) . . . . ? C20 C21 C22 C23 -0.5(12) . . . . ? C21 C22 C23 C24 1.6(12) . . . . ? C22 C23 C24 C19 -0.8(12) . . . . ? C20 C19 C24 C23 -1.1(11) . . . . ? P1 C19 C24 C23 176.5(6) . . . . ? C30 C25 C26 C27 2.6(12) . . . . ? P1 C25 C26 C27 178.8(7) . . . . ? C25 C26 C27 C28 -1.7(15) . . . . ? C26 C27 C28 C29 -0.2(16) . . . . ? C27 C28 C29 C30 1.1(15) . . . . ? C26 C25 C30 C29 -1.7(13) . . . . ? P1 C25 C30 C29 -178.1(7) . . . . ? C28 C29 C30 C25 -0.1(14) . . . . ? N3 C32 C33 N4 0.6(9) . . . . ? N4 C34 C35 C36 -109.6(8) . . . . ? N4 C34 C35 Ru2 -25.1(7) . . . . ? C34 C35 C36 Ru2 107.4(7) . . . . ? C42 C38 C39 C40 0.9(8) . . . . ? Ru2 C38 C39 C40 -61.5(5) . . . . ? C42 C38 C39 Ru2 62.4(5) . . . . ? C38 C39 C40 C41 -0.7(8) . . . . ? Ru2 C39 C40 C41 -62.1(5) . . . . ? C38 C39 C40 Ru2 61.4(5) . . . . ? C39 C40 C41 C42 0.3(9) . . . . ? Ru2 C40 C41 C42 -63.1(5) . . . . ? C39 C40 C41 Ru2 63.4(5) . . . . ? C40 C41 C42 C38 0.3(9) . . . . ? Ru2 C41 C42 C38 -63.2(5) . . . . ? C40 C41 C42 Ru2 63.5(5) . . . . ? C39 C38 C42 C41 -0.7(8) . . . . ? Ru2 C38 C42 C41 62.6(5) . . . . ? C39 C38 C42 Ru2 -63.3(5) . . . . ? C48 C43 C44 C45 -1.2(10) . . . . ? P2 C43 C44 C45 -175.8(6) . . . . ? C43 C44 C45 C46 0.3(11) . . . . ? C44 C45 C46 C47 0.3(12) . . . . ? C45 C46 C47 C48 -0.1(12) . . . . ? C44 C43 C48 C47 1.4(10) . . . . ? P2 C43 C48 C47 175.8(6) . . . . ? C46 C47 C48 C43 -0.8(11) . . . . ? C54 C49 C50 C51 -0.1(11) . . . . ? P2 C49 C50 C51 -176.6(6) . . . . ? C49 C50 C51 C52 -0.3(12) . . . . ? C50 C51 C52 C53 0.2(12) . . . . ? C51 C52 C53 C54 0.4(11) . . . . ? C52 C53 C54 C49 -0.9(10) . . . . ? C50 C49 C54 C53 0.8(10) . . . . ? P2 C49 C54 C53 177.2(5) . . . . ? C60 C55 C56 C57 0.8(12) . . . . ? P2 C55 C56 C57 178.9(7) . . . . ? C55 C56 C57 C58 0.3(13) . . . . ? C56 C57 C58 C59 -1.9(14) . . . . ? C57 C58 C59 C60 2.4(14) . . . . ? C56 C55 C60 C59 -0.3(12) . . . . ? P2 C55 C60 C59 -178.3(7) . . . . ? C58 C59 C60 C55 -1.2(14) . . . . ? N2 C1 N1 C2 0.2(9) . . . . ? Ru1 C1 N1 C2 176.6(6) . . . . ? N2 C1 N1 C7 -179.9(8) . . . . ? Ru1 C1 N1 C7 -3.5(13) . . . . ? C3 C2 N1 C1 0.0(10) . . . . ? C3 C2 N1 C7 -179.8(8) . . . . ? N1 C1 N2 C3 -0.4(9) . . . . ? Ru1 C1 N2 C3 -177.5(5) . . . . ? N1 C1 N2 C4 -179.0(6) . . . . ? Ru1 C1 N2 C4 3.9(9) . . . . ? C2 C3 N2 C1 0.5(9) . . . . ? C2 C3 N2 C4 178.9(7) . . . . ? C5 C4 N2 C1 -19.9(9) . . . . ? C5 C4 N2 C3 161.8(7) . . . . ? N4 C31 N3 C32 -0.6(9) . . . . ? Ru2 C31 N3 C32 -176.9(6) . . . . ? N4 C31 N3 C37 178.8(8) . . . . ? Ru2 C31 N3 C37 2.4(13) . . . . ? C33 C32 N3 C31 0.0(10) . . . . ? C33 C32 N3 C37 -179.4(8) . . . . ? N3 C31 N4 C33 0.9(9) . . . . ? Ru2 C31 N4 C33 178.0(5) . . . . ? N3 C31 N4 C34 177.9(6) . . . . ? Ru2 C31 N4 C34 -5.0(9) . . . . ? C32 C33 N4 C31 -1.0(9) . . . . ? C32 C33 N4 C34 -177.5(7) . . . . ? C35 C34 N4 C31 20.0(9) . . . . ? C35 C34 N4 C33 -163.7(7) . . . . ? C14 C13 P1 C19 162.9(6) . . . . ? C18 C13 P1 C19 -20.3(7) . . . . ? C14 C13 P1 C25 59.1(6) . . . . ? C18 C13 P1 C25 -124.1(6) . . . . ? C14 C13 P1 Ru1 -69.9(6) . . . . ? C18 C13 P1 Ru1 106.9(6) . . . . ? C20 C19 P1 C13 116.4(6) . . . . ? C24 C19 P1 C13 -61.1(6) . . . . ? C20 C19 P1 C25 -139.2(6) . . . . ? C24 C19 P1 C25 43.3(7) . . . . ? C20 C19 P1 Ru1 -10.4(7) . . . . ? C24 C19 P1 Ru1 172.1(5) . . . . ? C30 C25 P1 C13 -174.3(7) . . . . ? C26 C25 P1 C13 9.5(7) . . . . ? C30 C25 P1 C19 80.9(7) . . . . ? C26 C25 P1 C19 -95.3(7) . . . . ? C30 C25 P1 Ru1 -46.8(7) . . . . ? C26 C25 P1 Ru1 137.0(6) . . . . ? C48 C43 P2 C49 21.7(7) . . . . ? C44 C43 P2 C49 -163.9(6) . . . . ? C48 C43 P2 C55 124.4(6) . . . . ? C44 C43 P2 C55 -61.2(6) . . . . ? C48 C43 P2 Ru2 -105.7(6) . . . . ? C44 C43 P2 Ru2 68.6(6) . . . . ? C50 C49 P2 C43 62.4(6) . . . . ? C54 C49 P2 C43 -114.0(6) . . . . ? C50 C49 P2 C55 -43.3(6) . . . . ? C54 C49 P2 C55 140.3(6) . . . . ? C50 C49 P2 Ru2 -171.2(5) . . . . ? C54 C49 P2 Ru2 12.4(6) . . . . ? C60 C55 P2 C43 -1.2(8) . . . . ? C56 C55 P2 C43 -179.2(6) . . . . ? C60 C55 P2 C49 103.0(7) . . . . ? C56 C55 P2 C49 -75.0(7) . . . . ? C60 C55 P2 Ru2 -129.6(6) . . . . ? C56 C55 P2 Ru2 52.4(7) . . . . ? N2 C1 Ru1 C5 9.0(6) . . . . ? N1 C1 Ru1 C5 -166.9(9) . . . . ? N2 C1 Ru1 C9 156.9(6) . . . . ? N1 C1 Ru1 C9 -19.0(9) . . . . ? N2 C1 Ru1 C6 -14.2(7) . . . . ? N1 C1 Ru1 C6 169.9(8) . . . . ? N2 C1 Ru1 C8 166.6(5) . . . . ? N1 C1 Ru1 C8 -9.3(11) . . . . ? N2 C1 Ru1 C10 121.3(6) . . . . ? N1 C1 Ru1 C10 -54.5(8) . . . . ? N2 C1 Ru1 C12 99.9(8) . . . . ? N1 C1 Ru1 C12 -75.9(11) . . . . ? N2 C1 Ru1 C11 91.6(6) . . . . ? N1 C1 Ru1 C11 -84.2(8) . . . . ? N2 C1 Ru1 P1 -97.1(6) . . . . ? N1 C1 Ru1 P1 87.0(8) . . . . ? C6 C5 Ru1 C1 -139.5(5) . . . . ? C4 C5 Ru1 C1 -19.7(5) . . . . ? C6 C5 Ru1 C9 126.8(6) . . . . ? C4 C5 Ru1 C9 -113.4(7) . . . . ? C4 C5 Ru1 C6 119.8(8) . . . . ? C6 C5 Ru1 C8 62.4(7) . . . . ? C4 C5 Ru1 C8 -177.8(5) . . . . ? C6 C5 Ru1 C10 133.7(5) . . . . ? C4 C5 Ru1 C10 -106.5(6) . . . . ? C6 C5 Ru1 C12 70.2(5) . . . . ? C4 C5 Ru1 C12 -170.1(6) . . . . ? C6 C5 Ru1 C11 104.4(5) . . . . ? C4 C5 Ru1 C11 -135.8(6) . . . . ? C6 C5 Ru1 P1 -55.1(5) . . . . ? C4 C5 Ru1 P1 64.7(6) . . . . ? C10 C9 Ru1 C1 -74.7(5) . . . . ? C8 C9 Ru1 C1 169.9(5) . . . . ? C10 C9 Ru1 C5 10.7(9) . . . . ? C8 C9 Ru1 C5 -104.7(7) . . . . ? C10 C9 Ru1 C6 87.3(8) . . . . ? C8 C9 Ru1 C6 -28.1(9) . . . . ? C10 C9 Ru1 C8 115.4(7) . . . . ? C8 C9 Ru1 C10 -115.4(7) . . . . ? C10 C9 Ru1 C12 78.0(5) . . . . ? C8 C9 Ru1 C12 -37.4(5) . . . . ? C10 C9 Ru1 C11 36.3(5) . . . . ? C8 C9 Ru1 C11 -79.1(6) . . . . ? C10 C9 Ru1 P1 -167.4(4) . . . . ? C8 C9 Ru1 P1 77.2(5) . . . . ? C5 C6 Ru1 C1 40.2(5) . . . . ? C5 C6 Ru1 C9 -121.9(7) . . . . ? C5 C6 Ru1 C8 -140.3(5) . . . . ? C5 C6 Ru1 C10 -66.4(6) . . . . ? C5 C6 Ru1 C12 -113.7(5) . . . . ? C5 C6 Ru1 C11 -78.1(5) . . . . ? C5 C6 Ru1 P1 127.2(5) . . . . ? C9 C8 Ru1 C1 -15.6(8) . . . . ? C12 C8 Ru1 C1 -132.6(6) . . . . ? C9 C8 Ru1 C5 129.6(6) . . . . ? C12 C8 Ru1 C5 12.6(7) . . . . ? C12 C8 Ru1 C9 -117.0(7) . . . . ? C9 C8 Ru1 C6 165.3(5) . . . . ? C12 C8 Ru1 C6 48.2(6) . . . . ? C9 C8 Ru1 C10 38.4(5) . . . . ? C12 C8 Ru1 C10 -78.7(5) . . . . ? C9 C8 Ru1 C12 117.0(7) . . . . ? C9 C8 Ru1 C11 80.0(5) . . . . ? C12 C8 Ru1 C11 -37.0(5) . . . . ? C9 C8 Ru1 P1 -109.6(5) . . . . ? C12 C8 Ru1 P1 133.4(5) . . . . ? C11 C10 Ru1 C1 -130.9(5) . . . . ? C9 C10 Ru1 C1 110.8(5) . . . . ? C11 C10 Ru1 C5 -55.7(6) . . . . ? C9 C10 Ru1 C5 -174.1(5) . . . . ? C11 C10 Ru1 C9 118.4(7) . . . . ? C11 C10 Ru1 C6 -19.9(7) . . . . ? C9 C10 Ru1 C6 -138.3(5) . . . . ? C11 C10 Ru1 C8 79.9(6) . . . . ? C9 C10 Ru1 C8 -38.5(5) . . . . ? C11 C10 Ru1 C12 37.5(5) . . . . ? C9 C10 Ru1 C12 -80.8(6) . . . . ? C9 C10 Ru1 C11 -118.4(7) . . . . ? C11 C10 Ru1 P1 138.1(4) . . . . ? C9 C10 Ru1 P1 19.8(7) . . . . ? C11 C12 Ru1 C1 -12.7(9) . . . . ? C8 C12 Ru1 C1 104.8(8) . . . . ? C11 C12 Ru1 C5 70.9(5) . . . . ? C8 C12 Ru1 C5 -171.7(5) . . . . ? C11 C12 Ru1 C9 -79.8(5) . . . . ? C8 C12 Ru1 C9 37.6(5) . . . . ? C11 C12 Ru1 C6 104.7(5) . . . . ? C8 C12 Ru1 C6 -137.9(5) . . . . ? C11 C12 Ru1 C8 -117.4(7) . . . . ? C11 C12 Ru1 C10 -37.4(5) . . . . ? C8 C12 Ru1 C10 80.1(5) . . . . ? C8 C12 Ru1 C11 117.4(7) . . . . ? C11 C12 Ru1 P1 -173.2(4) . . . . ? C8 C12 Ru1 P1 -55.7(5) . . . . ? C10 C11 Ru1 C1 56.6(6) . . . . ? C12 C11 Ru1 C1 173.3(5) . . . . ? C10 C11 Ru1 C5 130.1(5) . . . . ? C12 C11 Ru1 C5 -113.1(5) . . . . ? C10 C11 Ru1 C9 -37.0(5) . . . . ? C12 C11 Ru1 C9 79.8(5) . . . . ? C10 C11 Ru1 C6 165.5(5) . . . . ? C12 C11 Ru1 C6 -77.8(5) . . . . ? C10 C11 Ru1 C8 -79.4(6) . . . . ? C12 C11 Ru1 C8 37.3(5) . . . . ? C12 C11 Ru1 C10 116.7(7) . . . . ? C10 C11 Ru1 C12 -116.7(7) . . . . ? C10 C11 Ru1 P1 -102.5(6) . . . . ? C12 C11 Ru1 P1 14.2(9) . . . . ? C13 P1 Ru1 C1 47.2(3) . . . . ? C19 P1 Ru1 C1 166.9(3) . . . . ? C25 P1 Ru1 C1 -73.2(3) . . . . ? C13 P1 Ru1 C5 -27.1(3) . . . . ? C19 P1 Ru1 C5 92.6(3) . . . . ? C25 P1 Ru1 C5 -147.5(3) . . . . ? C13 P1 Ru1 C9 151.9(3) . . . . ? C19 P1 Ru1 C9 -88.4(3) . . . . ? C25 P1 Ru1 C9 31.4(4) . . . . ? C13 P1 Ru1 C6 -56.3(3) . . . . ? C19 P1 Ru1 C6 63.4(3) . . . . ? C25 P1 Ru1 C6 -176.7(3) . . . . ? C13 P1 Ru1 C8 -171.9(3) . . . . ? C19 P1 Ru1 C8 -52.2(3) . . . . ? C25 P1 Ru1 C8 67.7(4) . . . . ? C13 P1 Ru1 C10 139.7(4) . . . . ? C19 P1 Ru1 C10 -100.7(4) . . . . ? C25 P1 Ru1 C10 19.2(5) . . . . ? C13 P1 Ru1 C12 -142.0(4) . . . . ? C19 P1 Ru1 C12 -22.3(4) . . . . ? C25 P1 Ru1 C12 97.5(4) . . . . ? C13 P1 Ru1 C11 -151.6(6) . . . . ? C19 P1 Ru1 C11 -32.0(6) . . . . ? C25 P1 Ru1 C11 87.9(6) . . . . ? N3 C31 Ru2 C35 168.1(9) . . . . ? N4 C31 Ru2 C35 -7.8(6) . . . . ? N3 C31 Ru2 C41 19.7(9) . . . . ? N4 C31 Ru2 C41 -156.3(6) . . . . ? N3 C31 Ru2 C42 10.6(11) . . . . ? N4 C31 Ru2 C42 -165.4(5) . . . . ? N3 C31 Ru2 C36 -167.2(8) . . . . ? N4 C31 Ru2 C36 16.9(6) . . . . ? N3 C31 Ru2 C40 54.7(8) . . . . ? N4 C31 Ru2 C40 -121.2(6) . . . . ? N3 C31 Ru2 C38 77.6(10) . . . . ? N4 C31 Ru2 C38 -98.4(8) . . . . ? N3 C31 Ru2 C39 84.9(8) . . . . ? N4 C31 Ru2 C39 -91.0(6) . . . . ? N3 C31 Ru2 P2 -84.8(8) . . . . ? N4 C31 Ru2 P2 99.3(6) . . . . ? C36 C35 Ru2 C31 136.4(5) . . . . ? C34 C35 Ru2 C31 18.4(5) . . . . ? C36 C35 Ru2 C41 -127.6(6) . . . . ? C34 C35 Ru2 C41 114.5(7) . . . . ? C36 C35 Ru2 C42 -64.9(6) . . . . ? C34 C35 Ru2 C42 177.2(5) . . . . ? C34 C35 Ru2 C36 -117.9(7) . . . . ? C36 C35 Ru2 C40 -137.8(5) . . . . ? C34 C35 Ru2 C40 104.3(6) . . . . ? C36 C35 Ru2 C38 -73.4(5) . . . . ? C34 C35 Ru2 C38 168.7(5) . . . . ? C36 C35 Ru2 C39 -108.6(5) . . . . ? C34 C35 Ru2 C39 133.5(6) . . . . ? C36 C35 Ru2 P2 51.3(5) . . . . ? C34 C35 Ru2 P2 -66.6(5) . . . . ? C42 C41 Ru2 C31 -170.5(5) . . . . ? C40 C41 Ru2 C31 72.3(5) . . . . ? C42 C41 Ru2 C35 101.6(7) . . . . ? C40 C41 Ru2 C35 -15.6(8) . . . . ? C40 C41 Ru2 C42 -117.2(7) . . . . ? C42 C41 Ru2 C36 23.5(9) . . . . ? C40 C41 Ru2 C36 -93.7(7) . . . . ? C42 C41 Ru2 C40 117.2(7) . . . . ? C42 C41 Ru2 C38 37.4(5) . . . . ? C40 C41 Ru2 C38 -79.9(5) . . . . ? C42 C41 Ru2 C39 79.8(5) . . . . ? C40 C41 Ru2 C39 -37.4(5) . . . . ? C42 C41 Ru2 P2 -77.3(5) . . . . ? C40 C41 Ru2 P2 165.4(4) . . . . ? C41 C42 Ru2 C31 14.7(8) . . . . ? C38 C42 Ru2 C31 131.9(5) . . . . ? C41 C42 Ru2 C35 -131.2(5) . . . . ? C38 C42 Ru2 C35 -14.0(7) . . . . ? C38 C42 Ru2 C41 117.1(7) . . . . ? C41 C42 Ru2 C36 -167.7(5) . . . . ? C38 C42 Ru2 C36 -50.6(5) . . . . ? C41 C42 Ru2 C40 -37.5(5) . . . . ? C38 C42 Ru2 C40 79.7(5) . . . . ? C41 C42 Ru2 C38 -117.1(7) . . . . ? C41 C42 Ru2 C39 -79.5(5) . . . . ? C38 C42 Ru2 C39 37.7(5) . . . . ? C41 C42 Ru2 P2 108.5(5) . . . . ? C38 C42 Ru2 P2 -134.4(4) . . . . ? C35 C36 Ru2 C31 -43.3(5) . . . . ? C35 C36 Ru2 C41 122.8(7) . . . . ? C35 C36 Ru2 C42 138.2(5) . . . . ? C35 C36 Ru2 C40 62.8(6) . . . . ? C35 C36 Ru2 C38 110.7(5) . . . . ? C35 C36 Ru2 C39 74.7(5) . . . . ? C35 C36 Ru2 P2 -131.0(5) . . . . ? C41 C40 Ru2 C31 -113.0(5) . . . . ? C39 C40 Ru2 C31 130.0(5) . . . . ? C41 C40 Ru2 C35 171.5(5) . . . . ? C39 C40 Ru2 C35 54.5(5) . . . . ? C39 C40 Ru2 C41 -116.9(7) . . . . ? C41 C40 Ru2 C42 37.3(5) . . . . ? C39 C40 Ru2 C42 -79.7(5) . . . . ? C41 C40 Ru2 C36 136.6(5) . . . . ? C39 C40 Ru2 C36 19.7(6) . . . . ? C41 C40 Ru2 C38 79.3(5) . . . . ? C39 C40 Ru2 C38 -37.6(5) . . . . ? C41 C40 Ru2 C39 116.9(7) . . . . ? C41 C40 Ru2 P2 -22.0(6) . . . . ? C39 C40 Ru2 P2 -138.9(4) . . . . ? C42 C38 Ru2 C31 -105.8(7) . . . . ? C39 C38 Ru2 C31 11.1(8) . . . . ? C42 C38 Ru2 C35 170.6(5) . . . . ? C39 C38 Ru2 C35 -72.5(5) . . . . ? C42 C38 Ru2 C41 -37.4(5) . . . . ? C39 C38 Ru2 C41 79.6(5) . . . . ? C39 C38 Ru2 C42 116.9(7) . . . . ? C42 C38 Ru2 C36 136.1(5) . . . . ? C39 C38 Ru2 C36 -107.0(5) . . . . ? C42 C38 Ru2 C40 -79.7(5) . . . . ? C39 C38 Ru2 C40 37.2(5) . . . . ? C42 C38 Ru2 C39 -116.9(7) . . . . ? C42 C38 Ru2 P2 54.0(5) . . . . ? C39 C38 Ru2 P2 171.0(4) . . . . ? C40 C39 Ru2 C31 -57.0(5) . . . . ? C38 C39 Ru2 C31 -174.1(4) . . . . ? C40 C39 Ru2 C35 -131.5(5) . . . . ? C38 C39 Ru2 C35 111.4(5) . . . . ? C40 C39 Ru2 C41 37.7(5) . . . . ? C38 C39 Ru2 C41 -79.4(5) . . . . ? C40 C39 Ru2 C42 79.8(5) . . . . ? C38 C39 Ru2 C42 -37.4(4) . . . . ? C40 C39 Ru2 C36 -166.2(5) . . . . ? C38 C39 Ru2 C36 76.7(5) . . . . ? C38 C39 Ru2 C40 -117.1(7) . . . . ? C40 C39 Ru2 C38 117.1(7) . . . . ? C40 C39 Ru2 P2 98.4(6) . . . . ? C38 C39 Ru2 P2 -18.7(8) . . . . ? C43 P2 Ru2 C31 -49.2(3) . . . . ? C49 P2 Ru2 C31 -168.3(3) . . . . ? C55 P2 Ru2 C31 73.3(3) . . . . ? C43 P2 Ru2 C35 26.0(3) . . . . ? C49 P2 Ru2 C35 -93.1(3) . . . . ? C55 P2 Ru2 C35 148.4(3) . . . . ? C43 P2 Ru2 C41 -154.6(3) . . . . ? C49 P2 Ru2 C41 86.3(3) . . . . ? C55 P2 Ru2 C41 -32.1(3) . . . . ? C43 P2 Ru2 C42 169.5(3) . . . . ? C49 P2 Ru2 C42 50.4(3) . . . . ? C55 P2 Ru2 C42 -68.0(3) . . . . ? C43 P2 Ru2 C36 53.7(3) . . . . ? C49 P2 Ru2 C36 -65.4(3) . . . . ? C55 P2 Ru2 C36 176.1(3) . . . . ? C43 P2 Ru2 C40 -141.1(4) . . . . ? C49 P2 Ru2 C40 99.8(4) . . . . ? C55 P2 Ru2 C40 -18.7(4) . . . . ? C43 P2 Ru2 C38 140.4(3) . . . . ? C49 P2 Ru2 C38 21.3(3) . . . . ? C55 P2 Ru2 C38 -97.1(3) . . . . ? C43 P2 Ru2 C39 153.1(5) . . . . ? C49 P2 Ru2 C39 34.0(6) . . . . ? C55 P2 Ru2 C39 -84.4(6) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.20 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.957 _refine_diff_density_min -1.382 _refine_diff_density_rms 0.129 # start Validation Reply Form _vrf_PLAT306_cg28-8c ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1 RESPONSE: This oxygen atom is part of a co-crystallized water molecule. Its hydrogen atoms could not be retrieved from Fourier difference maps. ; # end Validation Reply Form #################################################END data_6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H34 B Cl2 F4 N2 P Ru S' _chemical_formula_weight 756.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' 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' '-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 36.288(3) _cell_length_b 10.6994(6) _cell_length_c 17.6923(13) _cell_angle_alpha 90.00 _cell_angle_beta 110.377(6) _cell_angle_gamma 90.00 _cell_volume 6439.4(8) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 17581 _cell_measurement_theta_min 1.20 _cell_measurement_theta_max 25.53 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max .45 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.560 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3072 _exptl_absorpt_coefficient_mu 0.816 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.709 _exptl_absorpt_correction_T_max 0.864 _exptl_absorpt_process_details 'MULscanABS, (PLATON03, Speck, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20694 _diffrn_reflns_av_R_equivalents 0.0607 _diffrn_reflns_av_sigmaI/netI 0.0486 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_h_max 43 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.20 _diffrn_reflns_theta_max 25.16 _reflns_number_total 5732 _reflns_number_gt 4423 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0787P)^2^+110.1754P] 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 5732 _refine_ls_number_parameters 361 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.1048 _refine_ls_R_factor_gt 0.0887 _refine_ls_wR_factor_ref 0.2381 _refine_ls_wR_factor_gt 0.2310 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_restrained_S_all 1.085 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1834(3) 1.0960(12) 0.0684(6) 0.065(3) Uani 1 1 d . . . C2 C 0.1914(3) 1.2777(13) 0.0084(7) 0.081(3) Uani 1 1 d . . . H2A H 0.1914 1.3640 -0.0041 0.097 Uiso 1 1 calc R . . C3 C 0.2027(3) 1.1807(12) -0.0268(6) 0.074(3) Uani 1 1 d . . . H3A H 0.2124 1.1866 -0.0701 0.089 Uiso 1 1 calc R . . C4 C 0.2084(3) 0.9521(11) -0.0105(6) 0.067(3) Uani 1 1 d . . . H4A H 0.2301 0.9182 0.0361 0.081 Uiso 1 1 calc R . . H4B H 0.2183 0.9611 -0.0559 0.081 Uiso 1 1 calc R . . C5 C 0.1751(3) 0.8608(11) -0.0340(6) 0.067(3) Uani 1 1 d . . . H5A H 0.1824 0.7871 -0.0595 0.081 Uiso 1 1 calc R . . H5B H 0.1518 0.9001 -0.0745 0.081 Uiso 1 1 calc R . . C6 C 0.1995(4) 0.6874(11) 0.0861(7) 0.084(4) Uani 1 1 d . . . H6A H 0.2249 0.7195 0.0865 0.126 Uiso 1 1 calc R . . H6B H 0.1919 0.6151 0.0499 0.126 Uiso 1 1 calc R . . H6C H 0.2018 0.6620 0.1407 0.126 Uiso 1 1 calc R . . C7 C 0.1675(3) 1.3018(11) 0.1221(7) 0.074(3) Uani 1 1 d . . . H7C H 0.1828 1.3793 0.1317 0.111 Uiso 1 1 calc R . . H7B H 0.1721 1.2587 0.1735 0.111 Uiso 1 1 calc R . . H7A H 0.1395 1.3215 0.0973 0.111 Uiso 1 1 calc R . . C8 C 0.2001(3) 0.8526(12) 0.2560(6) 0.069(3) Uani 1 1 d . . . H8A H 0.1941 0.7664 0.2576 0.083 Uiso 1 1 calc R . . C9 C 0.1794(3) 0.9524(11) 0.2751(7) 0.071(3) Uani 1 1 d . . . H9A H 0.1570 0.9448 0.2910 0.085 Uiso 1 1 calc R . . C10 C 0.1978(3) 1.0662(12) 0.2668(6) 0.073(3) Uani 1 1 d . . . H10A H 0.1903 1.1482 0.2763 0.088 Uiso 1 1 calc R . . C11 C 0.2305(3) 1.0320(12) 0.2405(6) 0.066(3) Uani 1 1 d . . . H11A H 0.2483 1.0883 0.2298 0.079 Uiso 1 1 calc R . . C12 C 0.2310(3) 0.9019(12) 0.2340(6) 0.068(3) Uani 1 1 d . . . H12A H 0.2490 0.8547 0.2176 0.082 Uiso 1 1 calc R . . C13 C 0.0846(3) 1.1367(9) 0.1222(8) 0.066(3) Uani 1 1 d . . . C14 C 0.0986(4) 1.1840(11) 0.1980(8) 0.077(3) Uani 1 1 d . . . H14A H 0.1203 1.1448 0.2375 0.092 Uiso 1 1 calc R . . C15 C 0.0817(4) 1.2888(13) 0.2187(12) 0.109(6) Uani 1 1 d . . . H15A H 0.0923 1.3226 0.2715 0.130 Uiso 1 1 calc R . . C16 C 0.0496(5) 1.3435(13) 0.1629(14) 0.120(7) Uani 1 1 d . . . H16A H 0.0378 1.4137 0.1782 0.144 Uiso 1 1 calc R . . C17 C 0.0342(4) 1.2999(13) 0.0862(12) 0.108(5) Uani 1 1 d . . . H17A H 0.0122 1.3398 0.0480 0.130 Uiso 1 1 calc R . . C18 C 0.0517(3) 1.1931(10) 0.0639(9) 0.087(4) Uani 1 1 d . . . H18A H 0.0413 1.1604 0.0107 0.104 Uiso 1 1 calc R . . C19 C 0.0803(3) 0.8734(9) 0.1329(6) 0.057(2) Uani 1 1 d . . . C20 C 0.0987(3) 0.7685(10) 0.1712(7) 0.066(3) Uani 1 1 d . . . H20A H 0.1258 0.7571 0.1798 0.079 Uiso 1 1 calc R . . C21 C 0.0787(3) 0.6770(10) 0.1983(7) 0.069(3) Uani 1 1 d . . . H21A H 0.0919 0.6035 0.2239 0.083 Uiso 1 1 calc R . . C22 C 0.0395(3) 0.6953(12) 0.1870(9) 0.087(4) Uani 1 1 d . . . H22A H 0.0255 0.6328 0.2040 0.105 Uiso 1 1 calc R . . C23 C 0.0205(3) 0.8015(10) 0.1519(8) 0.076(3) Uani 1 1 d . . . H23A H -0.0060 0.8146 0.1479 0.091 Uiso 1 1 calc R . . C24 C 0.0396(3) 0.8918(10) 0.1215(7) 0.068(3) Uani 1 1 d . . . H24A H 0.0259 0.9634 0.0939 0.081 Uiso 1 1 calc R . . C25 C 0.0846(2) 0.9876(9) -0.0114(6) 0.054(2) Uani 1 1 d . . . C26 C 0.0599(3) 0.8884(10) -0.0515(7) 0.066(3) Uani 1 1 d . . . H26A H 0.0537 0.8247 -0.0205 0.079 Uiso 1 1 calc R . . C27 C 0.0445(4) 0.8814(13) -0.1354(8) 0.086(4) Uani 1 1 d . . . H27A H 0.0270 0.8160 -0.1617 0.104 Uiso 1 1 calc R . . C28 C 0.0549(4) 0.9684(15) -0.1774(7) 0.089(4) Uani 1 1 d . . . H28A H 0.0455 0.9615 -0.2345 0.106 Uiso 1 1 calc R . . C29 C 0.0792(3) 1.0707(13) -0.1416(8) 0.079(3) Uani 1 1 d . . . H29A H 0.0854 1.1331 -0.1735 0.094 Uiso 1 1 calc R . . C30 C 0.0934(3) 1.0765(11) -0.0594(7) 0.068(3) Uani 1 1 d . . . H30A H 0.1100 1.1444 -0.0342 0.081 Uiso 1 1 calc R . . N1 N 0.1795(2) 1.2210(9) 0.0682(5) 0.063(2) Uani 1 1 d . . . N2 N 0.1980(2) 1.0715(9) 0.0099(5) 0.063(2) Uani 1 1 d . . . Ru1 Ru 0.17422(2) 0.97095(8) 0.14799(5) 0.0516(3) Uani 1 1 d . . . S1 S 0.16219(7) 0.8098(2) 0.05070(15) 0.0585(6) Uani 1 1 d . . . B1 B 0.3160(5) 0.968(2) 0.1574(11) 0.073(4) Uani 0.638(11) 1 d PD A 1 B1A B 0.3173(8) 0.975(4) 0.1610(16) 0.073(4) Uani 0.36 1 d PD A 2 F1 F 0.3360(4) 1.0031(13) 0.2403(9) 0.100(2) Uani 0.638(11) 1 d PD A 1 F1A F 0.3543(7) 1.001(2) 0.1612(16) 0.100(2) Uani 0.36 1 d PD A 2 F2 F 0.3419(4) 0.9601(13) 0.1162(9) 0.100(2) Uani 0.638(11) 1 d PD A 1 F2A F 0.3125(7) 0.979(2) 0.0817(14) 0.100(2) Uani 0.36 1 d PD A 2 F3 F 0.2886(3) 1.0601(12) 0.1237(8) 0.100(2) Uani 0.638(11) 1 d PD A 1 F3A F 0.3058(8) 0.855(4) 0.161(3) 0.100(2) Uani 0.36 1 d PD A 2 F4 F 0.2968(4) 0.858(2) 0.1521(17) 0.100(2) Uani 0.638(11) 1 d PD A 1 F4A F 0.3195(7) 1.040(2) 0.2309(15) 0.100(2) Uani 0.36 1 d PD A 2 P1 P 0.10683(7) 0.9955(2) 0.09825(16) 0.0487(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.039(5) 0.099(9) 0.055(6) -0.020(6) 0.013(4) -0.012(5) C2 0.060(6) 0.097(9) 0.084(8) 0.002(7) 0.023(6) -0.031(6) C3 0.073(7) 0.094(9) 0.060(6) -0.004(6) 0.029(5) -0.032(6) C4 0.062(6) 0.086(8) 0.053(5) 0.001(5) 0.019(5) 0.005(6) C5 0.051(5) 0.095(8) 0.054(6) -0.015(5) 0.017(4) 0.012(5) C6 0.102(9) 0.071(8) 0.076(8) -0.005(6) 0.029(7) 0.028(7) C7 0.081(7) 0.061(7) 0.090(8) -0.002(6) 0.042(6) -0.010(6) C8 0.063(6) 0.079(8) 0.067(6) -0.009(6) 0.024(5) -0.010(5) C9 0.079(7) 0.075(7) 0.075(7) -0.011(6) 0.048(6) -0.021(6) C10 0.065(6) 0.086(8) 0.070(7) -0.021(6) 0.024(5) -0.017(6) C11 0.059(6) 0.093(8) 0.045(5) -0.010(5) 0.017(4) -0.028(6) C12 0.051(5) 0.092(9) 0.055(6) -0.008(6) 0.011(4) -0.007(5) C13 0.057(6) 0.040(5) 0.117(9) 0.000(6) 0.049(6) 0.000(4) C14 0.077(7) 0.072(7) 0.102(9) -0.017(7) 0.059(7) -0.012(6) C15 0.095(10) 0.067(8) 0.198(17) -0.051(10) 0.095(11) -0.015(7) C16 0.121(13) 0.059(8) 0.23(2) -0.041(11) 0.119(15) -0.011(9) C17 0.072(8) 0.063(8) 0.196(17) -0.012(10) 0.053(10) 0.016(6) C18 0.070(7) 0.048(6) 0.151(12) -0.010(7) 0.050(8) -0.006(5) C19 0.042(5) 0.045(5) 0.084(7) -0.011(5) 0.024(4) -0.009(4) C20 0.057(6) 0.059(6) 0.095(8) -0.010(6) 0.042(5) -0.011(5) C21 0.064(6) 0.048(6) 0.105(9) 0.002(5) 0.042(6) -0.002(5) C22 0.069(7) 0.070(8) 0.140(12) 0.013(7) 0.058(8) -0.005(6) C23 0.060(6) 0.061(7) 0.122(10) 0.008(6) 0.051(6) -0.002(5) C24 0.059(6) 0.058(6) 0.096(8) -0.002(6) 0.039(6) -0.007(5) C25 0.042(4) 0.053(6) 0.068(6) -0.001(4) 0.021(4) 0.004(4) C26 0.067(6) 0.052(6) 0.081(7) -0.005(5) 0.029(5) 0.002(5) C27 0.094(9) 0.072(8) 0.081(8) -0.011(7) 0.015(7) 0.001(7) C28 0.079(8) 0.134(12) 0.056(6) 0.009(8) 0.028(6) 0.028(8) C29 0.059(6) 0.102(10) 0.081(8) 0.019(7) 0.032(6) 0.012(6) C30 0.044(5) 0.079(7) 0.082(7) 0.007(6) 0.023(5) -0.003(5) N1 0.066(5) 0.068(6) 0.055(5) -0.002(4) 0.023(4) 0.001(4) N2 0.048(4) 0.076(6) 0.066(5) -0.004(4) 0.024(4) -0.009(4) Ru1 0.0422(4) 0.0620(5) 0.0543(4) -0.0072(4) 0.0217(3) -0.0053(3) S1 0.0516(13) 0.0593(15) 0.0635(15) -0.0107(11) 0.0185(11) 0.0059(11) B1 0.040(6) 0.105(11) 0.074(8) 0.033(8) 0.019(5) -0.004(6) B1A 0.040(6) 0.105(11) 0.074(8) 0.033(8) 0.019(5) -0.004(6) F1 0.085(5) 0.100(4) 0.123(5) 0.005(3) 0.045(4) 0.008(3) F1A 0.085(5) 0.100(4) 0.123(5) 0.005(3) 0.045(4) 0.008(3) F2 0.085(5) 0.100(4) 0.123(5) 0.005(3) 0.045(4) 0.008(3) F2A 0.085(5) 0.100(4) 0.123(5) 0.005(3) 0.045(4) 0.008(3) F3 0.085(5) 0.100(4) 0.123(5) 0.005(3) 0.045(4) 0.008(3) F3A 0.085(5) 0.100(4) 0.123(5) 0.005(3) 0.045(4) 0.008(3) F4 0.085(5) 0.100(4) 0.123(5) 0.005(3) 0.045(4) 0.008(3) F4A 0.085(5) 0.100(4) 0.123(5) 0.005(3) 0.045(4) 0.008(3) P1 0.0454(12) 0.0365(12) 0.0712(15) -0.0045(10) 0.0291(11) -0.0011(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 C1 N2 1.343(12) . ? C1 N1 1.345(14) . ? C1 Ru1 2.052(12) . ? C2 C3 1.347(17) . ? C2 N1 1.410(14) . ? C2 H2A 0.9500 . ? C3 N2 1.376(14) . ? C3 H3A 0.9500 . ? C4 N2 1.415(14) . ? C4 C5 1.497(15) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 S1 1.804(11) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 S1 1.831(11) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 N1 1.462(13) . ? C7 H7C 0.9800 . ? C7 H7B 0.9800 . ? C7 H7A 0.9800 . ? C8 C12 1.409(14) . ? C8 C9 1.413(15) . ? C8 Ru1 2.210(12) . ? C8 H8A 0.9500 . ? C9 C10 1.420(15) . ? C9 Ru1 2.200(10) . ? C9 H9A 0.9500 . ? C10 C11 1.463(15) . ? C10 Ru1 2.222(10) . ? C10 H10A 0.9500 . ? C11 C12 1.397(16) . ? C11 Ru1 2.225(9) . ? C11 H11A 0.9500 . ? C12 Ru1 2.218(10) . ? C12 H12A 0.9500 . ? C13 C14 1.355(16) . ? C13 C18 1.412(17) . ? C13 P1 1.831(10) . ? C14 C15 1.388(16) . ? C14 H14A 0.9500 . ? C15 C16 1.37(2) . ? C15 H15A 0.9500 . ? C16 C17 1.36(2) . ? C16 H16A 0.9500 . ? C17 C18 1.427(17) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C20 1.361(14) . ? C19 C24 1.430(13) . ? C19 P1 1.851(9) . ? C20 C21 1.399(14) . ? C20 H20A 0.9500 . ? C21 C22 1.381(14) . ? C21 H21A 0.9500 . ? C22 C23 1.361(16) . ? C22 H22A 0.9500 . ? C23 C24 1.401(14) . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 C30 1.385(14) . ? C25 C26 1.411(14) . ? C25 P1 1.826(10) . ? C26 C27 1.394(16) . ? C26 H26A 0.9500 . ? C27 C28 1.326(18) . ? C27 H27A 0.9500 . ? C28 C29 1.409(19) . ? C28 H28A 0.9500 . ? C29 C30 1.365(16) . ? C29 H29A 0.9500 . ? C30 H30A 0.9500 . ? Ru1 P1 2.308(2) . ? Ru1 S1 2.367(3) . ? B1 F4 1.354(16) . ? B1 F2 1.375(15) . ? B1 F3 1.383(18) . ? B1 F1 1.442(16) . ? B1A F3A 1.354(19) . ? B1A F2A 1.354(19) . ? B1A F1A 1.370(19) . ? B1A F4A 1.397(19) . ? F1A F2A 1.69(3) . ? 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 N2 C1 N1 105.1(10) . . ? N2 C1 Ru1 127.1(9) . . ? N1 C1 Ru1 127.5(7) . . ? C3 C2 N1 103.8(11) . . ? C3 C2 H2A 128.1 . . ? N1 C2 H2A 128.1 . . ? C2 C3 N2 109.1(10) . . ? C2 C3 H3A 125.4 . . ? N2 C3 H3A 125.4 . . ? N2 C4 C5 113.5(8) . . ? N2 C4 H4A 108.9 . . ? C5 C4 H4A 108.9 . . ? N2 C4 H4B 108.9 . . ? C5 C4 H4B 108.9 . . ? H4A C4 H4B 107.7 . . ? C4 C5 S1 112.7(7) . . ? C4 C5 H5A 109.1 . . ? S1 C5 H5A 109.1 . . ? C4 C5 H5B 109.1 . . ? S1 C5 H5B 109.1 . . ? H5A C5 H5B 107.8 . . ? S1 C6 H6A 109.5 . . ? S1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? S1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N1 C7 H7C 109.5 . . ? N1 C7 H7B 109.5 . . ? H7C C7 H7B 109.5 . . ? N1 C7 H7A 109.5 . . ? H7C C7 H7A 109.5 . . ? H7B C7 H7A 109.5 . . ? C12 C8 C9 108.8(11) . . ? C12 C8 Ru1 71.7(6) . . ? C9 C8 Ru1 70.9(7) . . ? C12 C8 H8A 125.6 . . ? C9 C8 H8A 125.6 . . ? Ru1 C8 H8A 123.4 . . ? C8 C9 C10 108.4(9) . . ? C8 C9 Ru1 71.7(6) . . ? C10 C9 Ru1 72.1(6) . . ? C8 C9 H9A 125.8 . . ? C10 C9 H9A 125.8 . . ? Ru1 C9 H9A 122.1 . . ? C9 C10 C11 106.3(10) . . ? C9 C10 Ru1 70.4(6) . . ? C11 C10 Ru1 70.9(6) . . ? C9 C10 H10A 126.9 . . ? C11 C10 H10A 126.9 . . ? Ru1 C10 H10A 123.5 . . ? C12 C11 C10 108.1(9) . . ? C12 C11 Ru1 71.4(6) . . ? C10 C11 Ru1 70.7(6) . . ? C12 C11 H11A 126.0 . . ? C10 C11 H11A 126.0 . . ? Ru1 C11 H11A 123.6 . . ? C11 C12 C8 108.5(10) . . ? C11 C12 Ru1 71.9(6) . . ? C8 C12 Ru1 71.1(6) . . ? C11 C12 H12A 125.8 . . ? C8 C12 H12A 125.8 . . ? Ru1 C12 H12A 122.8 . . ? C14 C13 C18 119.6(11) . . ? C14 C13 P1 119.5(9) . . ? C18 C13 P1 120.8(10) . . ? C13 C14 C15 121.0(14) . . ? C13 C14 H14A 119.5 . . ? C15 C14 H14A 119.5 . . ? C16 C15 C14 119.9(16) . . ? C16 C15 H15A 120.0 . . ? C14 C15 H15A 120.0 . . ? C17 C16 C15 121.6(13) . . ? C17 C16 H16A 119.2 . . ? C15 C16 H16A 119.2 . . ? C16 C17 C18 119.0(15) . . ? C16 C17 H17A 120.5 . . ? C18 C17 H17A 120.5 . . ? C13 C18 C17 118.9(14) . . ? C13 C18 H18A 120.6 . . ? C17 C18 H18A 120.6 . . ? C20 C19 C24 119.2(9) . . ? C20 C19 P1 121.7(7) . . ? C24 C19 P1 119.1(8) . . ? C19 C20 C21 121.6(9) . . ? C19 C20 H20A 119.2 . . ? C21 C20 H20A 119.2 . . ? C22 C21 C20 118.9(11) . . ? C22 C21 H21A 120.6 . . ? C20 C21 H21A 120.6 . . ? C23 C22 C21 121.1(11) . . ? C23 C22 H22A 119.5 . . ? C21 C22 H22A 119.5 . . ? C22 C23 C24 120.8(10) . . ? C22 C23 H23A 119.6 . . ? C24 C23 H23A 119.6 . . ? C23 C24 C19 118.3(10) . . ? C23 C24 H24A 120.8 . . ? C19 C24 H24A 120.8 . . ? C30 C25 C26 116.8(10) . . ? C30 C25 P1 120.6(8) . . ? C26 C25 P1 122.5(8) . . ? C27 C26 C25 121.6(11) . . ? C27 C26 H26A 119.2 . . ? C25 C26 H26A 119.2 . . ? C28 C27 C26 118.2(12) . . ? C28 C27 H27A 120.9 . . ? C26 C27 H27A 120.9 . . ? C27 C28 C29 123.3(12) . . ? C27 C28 H28A 118.4 . . ? C29 C28 H28A 118.4 . . ? C30 C29 C28 117.4(11) . . ? C30 C29 H29A 121.3 . . ? C28 C29 H29A 121.3 . . ? C29 C30 C25 122.7(11) . . ? C29 C30 H30A 118.7 . . ? C25 C30 H30A 118.7 . . ? C1 N1 C2 111.7(10) . . ? C1 N1 C7 129.8(9) . . ? C2 N1 C7 118.3(10) . . ? C1 N2 C3 110.2(10) . . ? C1 N2 C4 125.9(10) . . ? C3 N2 C4 123.9(9) . . ? C1 Ru1 C9 141.6(4) . . ? C1 Ru1 C8 147.7(4) . . ? C9 Ru1 C8 37.4(4) . . ? C1 Ru1 C12 110.8(4) . . ? C9 Ru1 C12 62.6(4) . . ? C8 Ru1 C12 37.1(4) . . ? C1 Ru1 C10 104.4(4) . . ? C9 Ru1 C10 37.5(4) . . ? C8 Ru1 C10 62.5(4) . . ? C12 Ru1 C10 62.9(4) . . ? C1 Ru1 C11 89.3(4) . . ? C9 Ru1 C11 62.9(4) . . ? C8 Ru1 C11 61.8(4) . . ? C12 Ru1 C11 36.6(4) . . ? C10 Ru1 C11 38.4(4) . . ? C1 Ru1 P1 93.9(3) . . ? C9 Ru1 P1 95.9(3) . . ? C8 Ru1 P1 118.0(3) . . ? C12 Ru1 P1 155.1(3) . . ? C10 Ru1 P1 108.4(3) . . ? C11 Ru1 P1 145.7(3) . . ? C1 Ru1 S1 90.5(3) . . ? C9 Ru1 S1 127.3(3) . . ? C8 Ru1 S1 97.3(3) . . ? C12 Ru1 S1 98.5(3) . . ? C10 Ru1 S1 159.2(3) . . ? C11 Ru1 S1 129.7(3) . . ? P1 Ru1 S1 84.44(8) . . ? C5 S1 C6 97.2(5) . . ? C5 S1 Ru1 110.4(4) . . ? C6 S1 Ru1 110.2(4) . . ? F4 B1 F2 110.0(18) . . ? F4 B1 F3 108.3(15) . . ? F2 B1 F3 109.6(15) . . ? F4 B1 F1 111.3(19) . . ? F2 B1 F1 111.2(15) . . ? F3 B1 F1 106.4(15) . . ? F3A B1A F2A 96(3) . . ? F3A B1A F1A 120(3) . . ? F2A B1A F1A 76(2) . . ? F3A B1A F4A 113(3) . . ? F2A B1A F4A 148(4) . . ? F1A B1A F4A 98(2) . . ? B1A F1A F2A 51.3(12) . . ? B1A F2A F1A 52.2(13) . . ? C25 P1 C13 102.6(5) . . ? C25 P1 C19 103.4(4) . . ? C13 P1 C19 100.5(4) . . ? C25 P1 Ru1 114.6(3) . . ? C13 P1 Ru1 120.0(4) . . ? C19 P1 Ru1 113.5(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 N1 C2 C3 N2 -0.2(12) . . . . ? N2 C4 C5 S1 -71.9(10) . . . . ? C12 C8 C9 C10 -1.1(13) . . . . ? Ru1 C8 C9 C10 -63.2(8) . . . . ? C12 C8 C9 Ru1 62.1(7) . . . . ? C8 C9 C10 C11 0.7(12) . . . . ? Ru1 C9 C10 C11 -62.3(7) . . . . ? C8 C9 C10 Ru1 62.9(8) . . . . ? C9 C10 C11 C12 0.0(12) . . . . ? Ru1 C10 C11 C12 -62.0(7) . . . . ? C9 C10 C11 Ru1 62.0(7) . . . . ? C10 C11 C12 C8 -0.6(12) . . . . ? Ru1 C11 C12 C8 -62.1(7) . . . . ? C10 C11 C12 Ru1 61.5(7) . . . . ? C9 C8 C12 C11 1.1(12) . . . . ? Ru1 C8 C12 C11 62.6(7) . . . . ? C9 C8 C12 Ru1 -61.6(8) . . . . ? C18 C13 C14 C15 -1.5(16) . . . . ? P1 C13 C14 C15 -178.2(9) . . . . ? C13 C14 C15 C16 2.1(19) . . . . ? C14 C15 C16 C17 -2(2) . . . . ? C15 C16 C17 C18 1(2) . . . . ? C14 C13 C18 C17 0.7(16) . . . . ? P1 C13 C18 C17 177.4(9) . . . . ? C16 C17 C18 C13 0(2) . . . . ? C24 C19 C20 C21 1.3(16) . . . . ? P1 C19 C20 C21 179.2(8) . . . . ? C19 C20 C21 C22 -1.3(18) . . . . ? C20 C21 C22 C23 -1(2) . . . . ? C21 C22 C23 C24 4(2) . . . . ? C22 C23 C24 C19 -4.0(19) . . . . ? C20 C19 C24 C23 1.3(16) . . . . ? P1 C19 C24 C23 -176.7(9) . . . . ? C30 C25 C26 C27 -1.1(15) . . . . ? P1 C25 C26 C27 -177.4(9) . . . . ? C25 C26 C27 C28 2.6(18) . . . . ? C26 C27 C28 C29 -3(2) . . . . ? C27 C28 C29 C30 2.1(19) . . . . ? C28 C29 C30 C25 -0.5(16) . . . . ? C26 C25 C30 C29 0.1(15) . . . . ? P1 C25 C30 C29 176.5(8) . . . . ? N2 C1 N1 C2 0.5(11) . . . . ? Ru1 C1 N1 C2 175.1(7) . . . . ? N2 C1 N1 C7 -175.4(10) . . . . ? Ru1 C1 N1 C7 -0.8(15) . . . . ? C3 C2 N1 C1 -0.2(12) . . . . ? C3 C2 N1 C7 176.2(9) . . . . ? N1 C1 N2 C3 -0.6(11) . . . . ? Ru1 C1 N2 C3 -175.2(7) . . . . ? N1 C1 N2 C4 177.6(9) . . . . ? Ru1 C1 N2 C4 3.0(13) . . . . ? C2 C3 N2 C1 0.5(12) . . . . ? C2 C3 N2 C4 -177.7(9) . . . . ? C5 C4 N2 C1 58.4(13) . . . . ? C5 C4 N2 C3 -123.7(10) . . . . ? N2 C1 Ru1 C9 140.3(8) . . . . ? N1 C1 Ru1 C9 -33.1(12) . . . . ? N2 C1 Ru1 C8 73.8(11) . . . . ? N1 C1 Ru1 C8 -99.6(11) . . . . ? N2 C1 Ru1 C12 68.6(9) . . . . ? N1 C1 Ru1 C12 -104.8(9) . . . . ? N2 C1 Ru1 C10 134.7(8) . . . . ? N1 C1 Ru1 C10 -38.7(9) . . . . ? N2 C1 Ru1 C11 99.0(8) . . . . ? N1 C1 Ru1 C11 -74.4(9) . . . . ? N2 C1 Ru1 P1 -115.2(8) . . . . ? N1 C1 Ru1 P1 71.4(8) . . . . ? N2 C1 Ru1 S1 -30.7(8) . . . . ? N1 C1 Ru1 S1 155.9(8) . . . . ? C8 C9 Ru1 C1 -126.1(7) . . . . ? C10 C9 Ru1 C1 -9.0(10) . . . . ? C10 C9 Ru1 C8 117.1(9) . . . . ? C8 C9 Ru1 C12 -36.8(6) . . . . ? C10 C9 Ru1 C12 80.3(7) . . . . ? C8 C9 Ru1 C10 -117.1(9) . . . . ? C8 C9 Ru1 C11 -78.2(7) . . . . ? C10 C9 Ru1 C11 38.9(7) . . . . ? C8 C9 Ru1 P1 130.0(6) . . . . ? C10 C9 Ru1 P1 -112.8(7) . . . . ? C8 C9 Ru1 S1 42.5(7) . . . . ? C10 C9 Ru1 S1 159.7(6) . . . . ? C12 C8 Ru1 C1 -8.0(12) . . . . ? C9 C8 Ru1 C1 110.2(9) . . . . ? C12 C8 Ru1 C9 -118.2(10) . . . . ? C9 C8 Ru1 C12 118.2(10) . . . . ? C12 C8 Ru1 C10 -80.6(7) . . . . ? C9 C8 Ru1 C10 37.6(6) . . . . ? C12 C8 Ru1 C11 -36.9(6) . . . . ? C9 C8 Ru1 C11 81.4(7) . . . . ? C12 C8 Ru1 P1 -177.9(6) . . . . ? C9 C8 Ru1 P1 -59.6(7) . . . . ? C12 C8 Ru1 S1 94.6(6) . . . . ? C9 C8 Ru1 S1 -147.2(6) . . . . ? C11 C12 Ru1 C1 57.8(7) . . . . ? C8 C12 Ru1 C1 175.4(7) . . . . ? C11 C12 Ru1 C9 -80.6(7) . . . . ? C8 C12 Ru1 C9 37.0(6) . . . . ? C11 C12 Ru1 C8 -117.6(9) . . . . ? C11 C12 Ru1 C10 -38.2(6) . . . . ? C8 C12 Ru1 C10 79.4(7) . . . . ? C8 C12 Ru1 C11 117.6(9) . . . . ? C11 C12 Ru1 P1 -113.2(8) . . . . ? C8 C12 Ru1 P1 4.4(12) . . . . ? C11 C12 Ru1 S1 151.6(6) . . . . ? C8 C12 Ru1 S1 -90.8(6) . . . . ? C9 C10 Ru1 C1 174.2(7) . . . . ? C11 C10 Ru1 C1 -69.8(7) . . . . ? C11 C10 Ru1 C9 116.0(10) . . . . ? C9 C10 Ru1 C8 -37.5(7) . . . . ? C11 C10 Ru1 C8 78.4(7) . . . . ? C9 C10 Ru1 C12 -79.5(8) . . . . ? C11 C10 Ru1 C12 36.4(6) . . . . ? C9 C10 Ru1 C11 -116.0(10) . . . . ? C9 C10 Ru1 P1 75.1(7) . . . . ? C11 C10 Ru1 P1 -169.0(6) . . . . ? C9 C10 Ru1 S1 -51.1(11) . . . . ? C11 C10 Ru1 S1 64.9(11) . . . . ? C12 C11 Ru1 C1 -127.7(7) . . . . ? C10 C11 Ru1 C1 114.6(7) . . . . ? C12 C11 Ru1 C9 79.8(7) . . . . ? C10 C11 Ru1 C9 -37.9(7) . . . . ? C12 C11 Ru1 C8 37.4(6) . . . . ? C10 C11 Ru1 C8 -80.3(7) . . . . ? C10 C11 Ru1 C12 -117.7(9) . . . . ? C12 C11 Ru1 C10 117.7(9) . . . . ? C12 C11 Ru1 P1 136.5(6) . . . . ? C10 C11 Ru1 P1 18.8(10) . . . . ? C12 C11 Ru1 S1 -37.6(7) . . . . ? C10 C11 Ru1 S1 -155.3(6) . . . . ? C4 C5 S1 C6 -83.3(9) . . . . ? C4 C5 S1 Ru1 31.4(8) . . . . ? C1 Ru1 S1 C5 10.4(4) . . . . ? C9 Ru1 S1 C5 -162.6(5) . . . . ? C8 Ru1 S1 C5 -138.1(4) . . . . ? C12 Ru1 S1 C5 -100.7(5) . . . . ? C10 Ru1 S1 C5 -126.0(9) . . . . ? C11 Ru1 S1 C5 -79.1(5) . . . . ? P1 Ru1 S1 C5 104.3(4) . . . . ? C1 Ru1 S1 C6 116.6(5) . . . . ? C9 Ru1 S1 C6 -56.4(6) . . . . ? C8 Ru1 S1 C6 -31.9(6) . . . . ? C12 Ru1 S1 C6 5.5(6) . . . . ? C10 Ru1 S1 C6 -19.8(9) . . . . ? C11 Ru1 S1 C6 27.2(6) . . . . ? P1 Ru1 S1 C6 -149.5(5) . . . . ? F3A B1A F1A F2A 89(4) . . . . ? F4A B1A F1A F2A -148(4) . . . . ? F3A B1A F2A F1A -119(3) . . . . ? F4A B1A F2A F1A 84(5) . . . . ? C30 C25 P1 C13 67.5(8) . . . . ? C26 C25 P1 C13 -116.4(8) . . . . ? C30 C25 P1 C19 171.7(8) . . . . ? C26 C25 P1 C19 -12.2(9) . . . . ? C30 C25 P1 Ru1 -64.3(8) . . . . ? C26 C25 P1 Ru1 111.9(7) . . . . ? C14 C13 P1 C25 -170.0(8) . . . . ? C18 C13 P1 C25 13.4(9) . . . . ? C14 C13 P1 C19 83.6(9) . . . . ? C18 C13 P1 C19 -93.1(9) . . . . ? C14 C13 P1 Ru1 -41.5(10) . . . . ? C18 C13 P1 Ru1 141.8(7) . . . . ? C20 C19 P1 C25 113.3(9) . . . . ? C24 C19 P1 C25 -68.7(9) . . . . ? C20 C19 P1 C13 -140.9(9) . . . . ? C24 C19 P1 C13 37.0(10) . . . . ? C20 C19 P1 Ru1 -11.5(10) . . . . ? C24 C19 P1 Ru1 166.5(7) . . . . ? C1 Ru1 P1 C25 47.7(5) . . . . ? C9 Ru1 P1 C25 -169.5(4) . . . . ? C8 Ru1 P1 C25 -137.7(5) . . . . ? C12 Ru1 P1 C25 -140.7(8) . . . . ? C10 Ru1 P1 C25 154.3(5) . . . . ? C11 Ru1 P1 C25 142.1(6) . . . . ? S1 Ru1 P1 C25 -42.4(3) . . . . ? C1 Ru1 P1 C13 -75.1(5) . . . . ? C9 Ru1 P1 C13 67.7(5) . . . . ? C8 Ru1 P1 C13 99.5(5) . . . . ? C12 Ru1 P1 C13 96.5(9) . . . . ? C10 Ru1 P1 C13 31.5(6) . . . . ? C11 Ru1 P1 C13 19.3(7) . . . . ? S1 Ru1 P1 C13 -165.2(4) . . . . ? C1 Ru1 P1 C19 166.2(5) . . . . ? C9 Ru1 P1 C19 -51.0(5) . . . . ? C8 Ru1 P1 C19 -19.2(5) . . . . ? C12 Ru1 P1 C19 -22.3(8) . . . . ? C10 Ru1 P1 C19 -87.2(5) . . . . ? C11 Ru1 P1 C19 -99.4(6) . . . . ? S1 Ru1 P1 C19 76.1(4) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.16 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.155 _refine_diff_density_min -1.194 _refine_diff_density_rms 0.122 # start Validation Reply Form _vrf_CHEMW03_cg38-4 ; PROBLEM: ALERT: The ratio of given/expected molecular weight as RESPONSE. In the structure, one strongly disordered dichloromethane molecule is co-crystallised. It was not possible to find a reasonable model defining the disorder. The SQUEEZE instruction in PLATON03 was used to calculate the potential solvent accessible area in the unit cell; 891/%A^3^ were calculated containing about 312 electrons. Therefore, eight dichloromethane molecules (8 x 48 electrons) per unit cell were included in all further calculations. ; _vrf_PLAT043_cg38-4 ; PROBLEM: Check Reported Molecular Weight ................ 756.41 RESPONSE: In the structure, one strongly disordered dichloromethane molecule is co-crystallised. It was not possible to find a reasonable model defining the disorder. The SQUEEZE instruction in PLATON03 was used to calculate the potential solvent accessible area in the unit cell; 891/%A^3^ were calculated containing about 312 electrons. Therefore, eight dichloromethane molecules (8 x 48 electrons) per unit cell were included in all further calculations. ; _vrf_PLAT044_cg38-4 ; PROBLEM: Calculated and Reported Dx Differ .............. ? RESPONSE: In the structure, one strongly disordered dichloromethane molecule is co-crystallised. It was not possible to find a reasonable model defining the disorder. The SQUEEZE instruction in PLATON03 was used to calculate the potential solvent accessible area in the unit cell; 891/%A^3^ were calculated containing about 312 electrons. Therefore, eight dichloromethane molecules (8 x 48 electrons) per unit cell were included in all further calculations. ; _vrf_PLAT051_cg38-4 ; PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 20.86 Perc. RESPONSE: In the structure, one strongly disordered dichloromethane molecule is co-crystallised. It was not possible to find a reasonable model defining the disorder. The SQUEEZE instruction in PLATON03 was used to calculate the potential solvent accessible area in the unit cell; 891/%A^3^ were calculated containing about 312 electrons. Therefore, eight dichloromethane molecules (8 x 48 electrons) per unit cell were included in all further calculations. ; # end Validation Reply Form #################################################END data_10 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H35 Cl N2 O3 Ru' _chemical_formula_weight 572.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.0931(7) _cell_length_b 10.5933(11) _cell_length_c 30.176(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.321(8) _cell_angle_gamma 90.00 _cell_volume 2582.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 12526 _cell_measurement_theta_min 1.35 _cell_measurement_theta_max 25.57 _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.471 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1184 _exptl_absorpt_coefficient_mu 0.741 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.770 _exptl_absorpt_correction_T_max 0.968 _exptl_absorpt_process_details 'MULscanABS, (PLATON03, Speck, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17550 _diffrn_reflns_av_R_equivalents 0.1047 _diffrn_reflns_av_sigmaI/netI 0.0778 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 25.21 _reflns_number_total 4597 _reflns_number_gt 3423 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0109P)^2^+37.7917P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0012(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 4597 _refine_ls_number_parameters 318 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1183 _refine_ls_R_factor_gt 0.0944 _refine_ls_wR_factor_ref 0.2125 _refine_ls_wR_factor_gt 0.2041 _refine_ls_goodness_of_fit_ref 1.185 _refine_ls_restrained_S_all 1.185 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.4179(12) 0.1219(9) 0.1479(3) 0.030(2) Uani 1 1 d . B . C2 C 0.3545(14) -0.0864(10) 0.1611(4) 0.039(2) Uani 1 1 d . . . H2A H 0.3093 -0.1587 0.1745 0.047 Uiso 1 1 calc R . . C3 C 0.4470(14) -0.0850(10) 0.1264(4) 0.040(3) Uani 1 1 d . . . H3A H 0.4788 -0.1563 0.1098 0.048 Uiso 1 1 calc R . . C4 C 0.2294(13) 0.0727(10) 0.2101(3) 0.039(2) Uani 1 1 d . . . H4A H 0.2178 -0.0027 0.2290 0.046 Uiso 1 1 calc R . . H4B H 0.1181 0.0929 0.1967 0.046 Uiso 1 1 calc R . . C5 C 0.2838(13) 0.1793(11) 0.2391(4) 0.043(3) Uani 1 1 d . . . C6 C 0.6016(14) 0.3656(10) 0.1073(3) 0.039(2) Uani 1 1 d . B . H6A H 0.6315 0.3275 0.0804 0.047 Uiso 1 1 calc R . . C7 C 0.6880(12) 0.3343(9) 0.1481(3) 0.036(2) Uani 1 1 d . B . H7A H 0.7682 0.2688 0.1485 0.043 Uiso 1 1 calc R . . C8 C 0.6589(13) 0.3970(11) 0.1879(3) 0.043(3) Uani 1 1 d . B . C9 C 0.5291(15) 0.4938(11) 0.1858(4) 0.050(3) Uani 1 1 d . B . H9A H 0.5065 0.5387 0.2120 0.060 Uiso 1 1 calc R . . C10 C 0.4392(13) 0.5211(10) 0.1470(4) 0.042(3) Uani 1 1 d . B . H10A H 0.3563 0.5846 0.1467 0.050 Uiso 1 1 calc R . . C11 C 0.4691(14) 0.4552(11) 0.1071(4) 0.044(3) Uani 1 1 d . B . C12 C 0.3716(16) 0.4813(13) 0.0639(4) 0.061(4) Uani 1 1 d . . . H12A H 0.2530 0.4765 0.0686 0.091 Uiso 1 1 calc R . . H12B H 0.4000 0.4184 0.0418 0.091 Uiso 1 1 calc R . . H12C H 0.3986 0.5658 0.0534 0.091 Uiso 1 1 calc R . . C13 C 0.7491(19) 0.3678(17) 0.2313(4) 0.074(5) Uani 1 1 d . . . H13 H 0.6634 0.3785 0.2535 0.089 Uiso 0.50 1 calc PR A 1 H13A H 0.7735 0.2788 0.2257 0.089 Uiso 0.50 1 d PR A 2 C14 C 0.807(4) 0.250(3) 0.2387(10) 0.066(4) Uani 0.50 1 d P B 1 H14A H 0.8341 0.2387 0.2705 0.099 Uiso 0.50 1 calc PR B 1 H14B H 0.9071 0.2376 0.2223 0.099 Uiso 0.50 1 calc PR B 1 H14C H 0.7228 0.1887 0.2286 0.099 Uiso 0.50 1 calc PR B 1 C14A C 0.696(4) 0.358(3) 0.2722(9) 0.066(4) Uani 0.50 1 d P B 2 H14D H 0.6117 0.2919 0.2727 0.099 Uiso 0.50 1 calc PR B 2 H14E H 0.6491 0.4386 0.2810 0.099 Uiso 0.50 1 calc PR B 2 H14F H 0.7897 0.3358 0.2929 0.099 Uiso 0.50 1 calc PR B 2 C15A C 0.935(4) 0.422(3) 0.2277(10) 0.066(4) Uani 0.50 1 d P B 2 H15A H 0.9417 0.5075 0.2398 0.099 Uiso 0.50 1 calc PR B 2 H15B H 0.9627 0.4229 0.1965 0.099 Uiso 0.50 1 calc PR B 2 H15C H 1.0133 0.3670 0.2447 0.099 Uiso 0.50 1 calc PR B 2 C15 C 0.870(4) 0.485(3) 0.2401(10) 0.066(4) Uani 0.50 1 d P B 1 H15D H 0.8046 0.5624 0.2412 0.099 Uiso 0.50 1 calc PR B 1 H15E H 0.9462 0.4905 0.2162 0.099 Uiso 0.50 1 calc PR B 1 H15F H 0.9330 0.4729 0.2685 0.099 Uiso 0.50 1 calc PR B 1 C16 C 0.5840(13) 0.0788(10) 0.0823(4) 0.039(2) Uani 1 1 d . . . C17 C 0.7559(13) 0.0700(11) 0.0858(4) 0.044(3) Uani 1 1 d . . . C18 C 0.8440(14) 0.1101(11) 0.0506(4) 0.049(3) Uani 1 1 d . . . H18A H 0.9613 0.1048 0.0529 0.058 Uiso 1 1 calc R . . C19 C 0.7654(14) 0.1581(10) 0.0118(4) 0.044(3) Uani 1 1 d . . . C20 C 0.5931(13) 0.1625(10) 0.0091(4) 0.040(3) Uani 1 1 d . . . H20A H 0.5380 0.1936 -0.0174 0.048 Uiso 1 1 calc R . . C21 C 0.4993(12) 0.1234(9) 0.0434(3) 0.032(2) Uani 1 1 d . . . C22 C 0.8444(14) 0.0139(12) 0.1264(4) 0.053(3) Uani 1 1 d . . . H22A H 0.7889 0.0401 0.1529 0.080 Uiso 1 1 calc R . . H22B H 0.9594 0.0434 0.1286 0.080 Uiso 1 1 calc R . . H22C H 0.8425 -0.0784 0.1242 0.080 Uiso 1 1 calc R . . C23 C 0.8658(16) 0.2026(13) -0.0262(5) 0.064(4) Uani 1 1 d . . . H23A H 0.8686 0.1359 -0.0486 0.095 Uiso 1 1 calc R . . H23B H 0.9789 0.2220 -0.0149 0.095 Uiso 1 1 calc R . . H23C H 0.8147 0.2785 -0.0395 0.095 Uiso 1 1 calc R . . C24 C 0.3149(12) 0.1326(11) 0.0395(4) 0.041(3) Uani 1 1 d . . . H24A H 0.2793 0.2060 0.0563 0.062 Uiso 1 1 calc R . . H24B H 0.2668 0.0558 0.0515 0.062 Uiso 1 1 calc R . . H24C H 0.2776 0.1419 0.0082 0.062 Uiso 1 1 calc R . . C25 C 0.8644(17) 0.5271(14) 0.0524(5) 0.065(4) Uani 1 1 d . . . H25A H 0.8984 0.4504 0.0686 0.097 Uiso 1 1 calc R . . H25B H 0.9557 0.5568 0.0351 0.097 Uiso 1 1 calc R . . H25C H 0.7681 0.5084 0.0323 0.097 Uiso 1 1 calc R . . C26 C 0.8203(15) 0.6270(12) 0.0845(4) 0.050(3) Uani 1 1 d . . . C27 C 0.9268(18) 0.6384(14) 0.1251(5) 0.068(4) Uani 1 1 d . . . H27A H 1.0288 0.6829 0.1185 0.102 Uiso 1 1 calc R . . H27B H 0.9543 0.5541 0.1366 0.102 Uiso 1 1 calc R . . H27C H 0.8688 0.6860 0.1473 0.102 Uiso 1 1 calc R . . N1 N 0.3361(10) 0.0386(8) 0.1740(3) 0.0337(19) Uani 1 1 d . . . N2 N 0.4895(10) 0.0402(8) 0.1188(3) 0.0348(19) Uani 1 1 d . . . O1 O 0.3635(9) 0.2736(7) 0.2226(2) 0.0431(18) Uani 1 1 d . B . O2 O 0.2399(10) 0.1788(8) 0.2777(2) 0.054(2) Uani 1 1 d . . . O3 O 0.7027(12) 0.6958(11) 0.0764(4) 0.077(3) Uani 1 1 d . . . Ru1 Ru 0.42777(10) 0.31148(8) 0.15818(3) 0.0343(3) Uani 1 1 d . . . Cl2 Cl 0.1366(3) 0.3022(3) 0.13462(10) 0.0483(7) Uani 1 1 d . B . 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 C1 0.027(5) 0.022(5) 0.039(6) 0.005(4) -0.002(4) 0.009(4) C2 0.048(6) 0.024(5) 0.046(6) 0.000(5) 0.003(5) -0.009(5) C3 0.048(6) 0.029(5) 0.043(6) -0.001(5) 0.003(5) 0.007(5) C4 0.032(5) 0.041(6) 0.044(6) -0.004(5) 0.009(5) -0.009(5) C5 0.039(6) 0.044(6) 0.046(6) -0.001(6) 0.008(5) 0.000(6) C6 0.048(6) 0.034(5) 0.036(6) -0.002(5) 0.010(5) -0.008(5) C7 0.028(5) 0.025(5) 0.055(7) 0.006(5) -0.003(4) 0.006(4) C8 0.037(6) 0.058(7) 0.035(6) 0.003(5) 0.006(5) -0.022(5) C9 0.051(7) 0.038(6) 0.062(8) -0.024(6) 0.018(6) -0.020(6) C10 0.025(5) 0.032(6) 0.068(8) 0.004(5) 0.006(5) -0.010(5) C11 0.037(6) 0.041(6) 0.053(7) 0.001(5) 0.003(5) 0.002(5) C12 0.052(8) 0.064(9) 0.066(9) 0.018(7) -0.009(6) -0.009(7) C13 0.068(9) 0.108(13) 0.045(8) 0.015(8) -0.010(7) -0.044(9) C14 0.066(10) 0.067(11) 0.064(9) 0.007(8) -0.011(7) -0.007(8) C14A 0.066(10) 0.067(11) 0.064(9) 0.007(8) -0.011(7) -0.007(8) C15A 0.066(10) 0.067(11) 0.064(9) 0.007(8) -0.011(7) -0.007(8) C15 0.066(10) 0.067(11) 0.064(9) 0.007(8) -0.011(7) -0.007(8) C16 0.038(6) 0.036(6) 0.042(6) -0.004(5) 0.004(5) -0.008(5) C17 0.036(6) 0.044(6) 0.053(7) -0.017(6) 0.006(5) 0.002(5) C18 0.034(6) 0.047(7) 0.065(8) -0.014(6) 0.009(6) -0.006(5) C19 0.040(6) 0.031(6) 0.063(7) -0.003(5) 0.017(5) -0.002(5) C20 0.038(6) 0.031(6) 0.052(6) 0.002(5) 0.003(5) 0.001(5) C21 0.028(5) 0.031(5) 0.039(6) -0.005(4) 0.006(4) -0.009(4) C22 0.038(6) 0.057(8) 0.063(8) -0.005(6) -0.009(6) 0.007(6) C23 0.061(8) 0.055(8) 0.078(9) 0.000(7) 0.032(7) -0.017(7) C24 0.027(5) 0.041(6) 0.055(7) -0.003(5) 0.003(5) 0.006(5) C25 0.059(8) 0.069(9) 0.068(9) -0.007(7) 0.027(7) -0.011(7) C26 0.049(7) 0.043(7) 0.061(8) 0.010(6) 0.014(6) 0.003(6) C27 0.072(10) 0.058(9) 0.074(10) -0.003(7) 0.006(8) 0.003(7) N1 0.032(4) 0.030(5) 0.039(5) 0.001(4) 0.010(4) -0.005(4) N2 0.036(5) 0.036(5) 0.032(4) -0.003(4) 0.006(4) 0.005(4) O1 0.046(4) 0.032(4) 0.052(5) -0.007(3) 0.010(4) 0.002(3) O2 0.069(5) 0.054(5) 0.041(4) -0.003(4) 0.018(4) -0.011(5) O3 0.061(6) 0.076(7) 0.097(8) 0.012(6) 0.015(5) 0.011(6) Ru1 0.0269(4) 0.0321(4) 0.0445(5) -0.0033(4) 0.0070(3) -0.0024(4) Cl2 0.0255(12) 0.0430(15) 0.077(2) 0.0052(15) 0.0044(12) -0.0025(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 C1 N1 1.377(12) . ? C1 N2 1.384(12) . ? C1 Ru1 2.033(9) . ? C2 C3 1.321(15) . ? C2 N1 1.390(13) . ? C2 H2A 0.9500 . ? C3 N2 1.392(13) . ? C3 H3A 0.9500 . ? C4 N1 1.474(12) . ? C4 C5 1.480(15) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 O2 1.238(12) . ? C5 O1 1.304(13) . ? C6 C7 1.419(14) . ? C6 C11 1.432(15) . ? C6 Ru1 2.217(10) . ? C6 H6A 0.9500 . ? C7 C8 1.403(15) . ? C7 Ru1 2.159(10) . ? C7 H7A 0.9500 . ? C8 C9 1.467(17) . ? C8 C13 1.495(17) . ? C8 Ru1 2.220(10) . ? C9 C10 1.372(17) . ? C9 Ru1 2.239(11) . ? C9 H9A 0.9500 . ? C10 C11 1.424(16) . ? C10 Ru1 2.249(11) . ? C10 H10A 0.9500 . ? C11 C12 1.508(16) . ? C11 Ru1 2.206(12) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14A 1.33(3) . ? C13 C14 1.35(3) . ? C13 C15 1.59(3) . ? C13 C15A 1.62(3) . ? C13 H13 1.0000 . ? C13 H13A 0.9800 . ? C14 H13A 0.5539 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C14A H14D 0.9800 . ? C14A H14E 0.9800 . ? C14A H14F 0.9800 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C15 H15D 0.9800 . ? C15 H15E 0.9800 . ? C15 H15F 0.9800 . ? C16 C17 1.392(15) . ? C16 C21 1.405(15) . ? C16 N2 1.437(13) . ? C17 C18 1.380(16) . ? C17 C22 1.505(16) . ? C18 C19 1.397(17) . ? C18 H18A 0.9500 . ? C19 C20 1.393(15) . ? C19 C23 1.516(15) . ? C20 C21 1.383(14) . ? C20 H20A 0.9500 . ? C21 C24 1.494(13) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.492(17) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 O3 1.212(15) . ? C26 C27 1.462(18) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? O1 Ru1 2.079(8) . ? Ru1 Cl2 2.424(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 N2 101.2(8) . . ? N1 C1 Ru1 124.2(7) . . ? N2 C1 Ru1 134.5(7) . . ? C3 C2 N1 106.6(9) . . ? C3 C2 H2A 126.7 . . ? N1 C2 H2A 126.7 . . ? C2 C3 N2 107.3(9) . . ? C2 C3 H3A 126.3 . . ? N2 C3 H3A 126.3 . . ? N1 C4 C5 117.2(8) . . ? N1 C4 H4A 108.0 . . ? C5 C4 H4A 108.0 . . ? N1 C4 H4B 108.0 . . ? C5 C4 H4B 108.0 . . ? H4A C4 H4B 107.2 . . ? O2 C5 O1 122.6(11) . . ? O2 C5 C4 117.5(10) . . ? O1 C5 C4 119.7(9) . . ? C7 C6 C11 119.4(10) . . ? C7 C6 Ru1 68.9(6) . . ? C11 C6 Ru1 70.7(6) . . ? C7 C6 H6A 120.3 . . ? C11 C6 H6A 120.3 . . ? Ru1 C6 H6A 133.2 . . ? C8 C7 C6 122.2(10) . . ? C8 C7 Ru1 73.7(6) . . ? C6 C7 Ru1 73.3(6) . . ? C8 C7 H7A 118.9 . . ? C6 C7 H7A 118.9 . . ? Ru1 C7 H7A 126.0 . . ? C7 C8 C9 116.7(10) . . ? C7 C8 C13 123.6(12) . . ? C9 C8 C13 119.7(12) . . ? C7 C8 Ru1 69.0(6) . . ? C9 C8 Ru1 71.5(6) . . ? C13 C8 Ru1 128.8(8) . . ? C10 C9 C8 121.8(10) . . ? C10 C9 Ru1 72.6(6) . . ? C8 C9 Ru1 70.1(6) . . ? C10 C9 H9A 119.1 . . ? C8 C9 H9A 119.1 . . ? Ru1 C9 H9A 131.2 . . ? C9 C10 C11 120.6(11) . . ? C9 C10 Ru1 71.8(6) . . ? C11 C10 Ru1 69.7(6) . . ? C9 C10 H10A 119.7 . . ? C11 C10 H10A 119.7 . . ? Ru1 C10 H10A 131.7 . . ? C10 C11 C6 119.0(10) . . ? C10 C11 C12 122.3(11) . . ? C6 C11 C12 118.7(11) . . ? C10 C11 Ru1 73.0(6) . . ? C6 C11 Ru1 71.5(6) . . ? C12 C11 Ru1 129.6(8) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14A C13 C14 84.3(19) . . ? C14A C13 C8 131.4(18) . . ? C14 C13 C8 119.0(18) . . ? C14A C13 C15 97.6(19) . . ? C14 C13 C15 119(2) . . ? C8 C13 C15 104.5(15) . . ? C14A C13 C15A 115.9(18) . . ? C14 C13 C15A 91(2) . . ? C8 C13 C15A 106.1(14) . . ? C15 C13 C15A 34.1(14) . . ? C14A C13 H13 27.8 . . ? C14 C13 H13 104.0 . . ? C8 C13 H13 104.0 . . ? C15 C13 H13 104.0 . . ? C15A C13 H13 133.5 . . ? C14A C13 H13A 99.2 . . ? C14 C13 H13A 20.9 . . ? C8 C13 H13A 98.2 . . ? C15 C13 H13A 130.5 . . ? C15A C13 H13A 97.5 . . ? H13 C13 H13A 112.2 . . ? C13 C14 H13A 39.1 . . ? C13 C14 H14A 109.5 . . ? H13A C14 H14A 146.3 . . ? C13 C14 H14B 109.5 . . ? H13A C14 H14B 96.1 . . ? C13 C14 H14C 109.5 . . ? H13A C14 H14C 80.6 . . ? C13 C14A H14D 109.5 . . ? C13 C14A H14E 109.5 . . ? H14D C14A H14E 109.5 . . ? C13 C14A H14F 109.5 . . ? H14D C14A H14F 109.5 . . ? H14E C14A H14F 109.5 . . ? C13 C15A H15A 109.5 . . ? C13 C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C13 C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C13 C15 H15D 109.5 . . ? C13 C15 H15E 109.5 . . ? C13 C15 H15F 109.5 . . ? C17 C16 C21 121.6(10) . . ? C17 C16 N2 119.7(10) . . ? C21 C16 N2 118.7(9) . . ? C18 C17 C16 118.6(11) . . ? C18 C17 C22 120.4(10) . . ? C16 C17 C22 121.0(11) . . ? C17 C18 C19 121.9(11) . . ? C17 C18 H18A 119.1 . . ? C19 C18 H18A 119.1 . . ? C20 C19 C18 117.8(10) . . ? C20 C19 C23 121.6(11) . . ? C18 C19 C23 120.6(11) . . ? C21 C20 C19 122.5(11) . . ? C21 C20 H20A 118.7 . . ? C19 C20 H20A 118.7 . . ? C20 C21 C16 117.6(9) . . ? C20 C21 C24 120.7(10) . . ? C16 C21 C24 121.7(9) . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C19 C23 H23A 109.5 . . ? C19 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C19 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 H25A 109.5 . . ? C26 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C26 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O3 C26 C27 122.4(13) . . ? O3 C26 C25 120.7(13) . . ? C27 C26 C25 116.8(12) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C1 N1 C2 112.8(8) . . ? C1 N1 C4 125.9(8) . . ? C2 N1 C4 121.2(8) . . ? C1 N2 C3 112.0(8) . . ? C1 N2 C16 124.7(9) . . ? C3 N2 C16 123.1(9) . . ? C5 O1 Ru1 131.4(7) . . ? C1 Ru1 O1 86.7(3) . . ? C1 Ru1 C7 96.9(4) . . ? O1 Ru1 C7 116.9(4) . . ? C1 Ru1 C11 125.5(4) . . ? O1 Ru1 C11 147.4(4) . . ? C7 Ru1 C11 68.6(4) . . ? C1 Ru1 C6 99.8(4) . . ? O1 Ru1 C6 154.2(4) . . ? C7 Ru1 C6 37.8(4) . . ? C11 Ru1 C6 37.8(4) . . ? C1 Ru1 C8 119.3(4) . . ? O1 Ru1 C8 87.3(3) . . ? C7 Ru1 C8 37.3(4) . . ? C11 Ru1 C8 80.9(4) . . ? C6 Ru1 C8 67.7(4) . . ? C1 Ru1 C9 156.8(4) . . ? O1 Ru1 C9 85.7(4) . . ? C7 Ru1 C9 67.4(4) . . ? C11 Ru1 C9 66.3(4) . . ? C6 Ru1 C9 78.5(4) . . ? C8 Ru1 C9 38.4(4) . . ? C1 Ru1 C10 162.6(4) . . ? O1 Ru1 C10 110.2(4) . . ? C7 Ru1 C10 79.6(4) . . ? C11 Ru1 C10 37.3(4) . . ? C6 Ru1 C10 66.9(4) . . ? C8 Ru1 C10 67.5(4) . . ? C9 Ru1 C10 35.6(4) . . ? C1 Ru1 Cl2 83.5(3) . . ? O1 Ru1 Cl2 88.5(2) . . ? C7 Ru1 Cl2 154.6(3) . . ? C11 Ru1 Cl2 90.4(3) . . ? C6 Ru1 Cl2 116.9(3) . . ? C8 Ru1 Cl2 156.5(3) . . ? C9 Ru1 Cl2 118.2(3) . . ? C10 Ru1 Cl2 92.5(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 N1 C2 C3 N2 1.7(12) . . . . ? N1 C4 C5 O2 -152.0(10) . . . . ? N1 C4 C5 O1 33.3(15) . . . . ? C11 C6 C7 C8 -6.3(16) . . . . ? Ru1 C6 C7 C8 -57.7(9) . . . . ? C11 C6 C7 Ru1 51.4(9) . . . . ? C6 C7 C8 C9 2.5(15) . . . . ? Ru1 C7 C8 C9 -55.0(8) . . . . ? C6 C7 C8 C13 -179.1(10) . . . . ? Ru1 C7 C8 C13 123.4(11) . . . . ? C6 C7 C8 Ru1 57.5(9) . . . . ? C7 C8 C9 C10 0.6(15) . . . . ? C13 C8 C9 C10 -177.9(10) . . . . ? Ru1 C8 C9 C10 -53.2(9) . . . . ? C7 C8 C9 Ru1 53.7(8) . . . . ? C13 C8 C9 Ru1 -124.7(10) . . . . ? C8 C9 C10 C11 0.3(16) . . . . ? Ru1 C9 C10 C11 -51.8(9) . . . . ? C8 C9 C10 Ru1 52.1(9) . . . . ? C9 C10 C11 C6 -4.1(16) . . . . ? Ru1 C10 C11 C6 -56.8(9) . . . . ? C9 C10 C11 C12 179.2(11) . . . . ? Ru1 C10 C11 C12 126.5(11) . . . . ? C9 C10 C11 Ru1 52.7(9) . . . . ? C7 C6 C11 C10 6.9(15) . . . . ? Ru1 C6 C11 C10 57.5(9) . . . . ? C7 C6 C11 C12 -176.2(10) . . . . ? Ru1 C6 C11 C12 -125.7(10) . . . . ? C7 C6 C11 Ru1 -50.6(9) . . . . ? C7 C8 C13 C14A -138(2) . . . . ? C9 C8 C13 C14A 40(3) . . . . ? Ru1 C8 C13 C14A -49(3) . . . . ? C7 C8 C13 C14 -29(2) . . . . ? C9 C8 C13 C14 149.8(19) . . . . ? Ru1 C8 C13 C14 60(2) . . . . ? C7 C8 C13 C15 107.4(18) . . . . ? C9 C8 C13 C15 -74.2(18) . . . . ? Ru1 C8 C13 C15 -163.6(14) . . . . ? C7 C8 C13 C15A 72.0(19) . . . . ? C9 C8 C13 C15A -109.6(17) . . . . ? Ru1 C8 C13 C15A 161.0(14) . . . . ? C21 C16 C17 C18 2.0(17) . . . . ? N2 C16 C17 C18 -178.7(10) . . . . ? C21 C16 C17 C22 -175.8(10) . . . . ? N2 C16 C17 C22 3.4(16) . . . . ? C16 C17 C18 C19 -0.3(17) . . . . ? C22 C17 C18 C19 177.5(11) . . . . ? C17 C18 C19 C20 -1.2(17) . . . . ? C17 C18 C19 C23 179.4(11) . . . . ? C18 C19 C20 C21 1.1(16) . . . . ? C23 C19 C20 C21 -179.5(10) . . . . ? C19 C20 C21 C16 0.5(16) . . . . ? C19 C20 C21 C24 178.6(10) . . . . ? C17 C16 C21 C20 -2.1(16) . . . . ? N2 C16 C21 C20 178.7(9) . . . . ? C17 C16 C21 C24 179.8(10) . . . . ? N2 C16 C21 C24 0.6(15) . . . . ? N2 C1 N1 C2 -0.9(11) . . . . ? Ru1 C1 N1 C2 -177.3(7) . . . . ? N2 C1 N1 C4 -176.9(9) . . . . ? Ru1 C1 N1 C4 6.7(14) . . . . ? C3 C2 N1 C1 -0.5(13) . . . . ? C3 C2 N1 C4 175.7(9) . . . . ? C5 C4 N1 C1 -39.4(15) . . . . ? C5 C4 N1 C2 144.9(10) . . . . ? N1 C1 N2 C3 2.0(11) . . . . ? Ru1 C1 N2 C3 177.8(8) . . . . ? N1 C1 N2 C16 176.6(9) . . . . ? Ru1 C1 N2 C16 -7.7(15) . . . . ? C2 C3 N2 C1 -2.4(13) . . . . ? C2 C3 N2 C16 -177.1(10) . . . . ? C17 C16 N2 C1 103.2(12) . . . . ? C21 C16 N2 C1 -77.5(13) . . . . ? C17 C16 N2 C3 -82.8(13) . . . . ? C21 C16 N2 C3 96.5(12) . . . . ? O2 C5 O1 Ru1 -171.6(8) . . . . ? C4 C5 O1 Ru1 2.8(15) . . . . ? N1 C1 Ru1 O1 19.3(8) . . . . ? N2 C1 Ru1 O1 -155.7(10) . . . . ? N1 C1 Ru1 C7 136.0(8) . . . . ? N2 C1 Ru1 C7 -39.0(10) . . . . ? N1 C1 Ru1 C11 -155.4(7) . . . . ? N2 C1 Ru1 C11 29.6(11) . . . . ? N1 C1 Ru1 C6 174.1(8) . . . . ? N2 C1 Ru1 C6 -0.9(10) . . . . ? N1 C1 Ru1 C8 104.3(8) . . . . ? N2 C1 Ru1 C8 -70.7(10) . . . . ? N1 C1 Ru1 C9 90.3(13) . . . . ? N2 C1 Ru1 C9 -84.6(14) . . . . ? N1 C1 Ru1 C10 -147.0(11) . . . . ? N2 C1 Ru1 C10 38.0(18) . . . . ? N1 C1 Ru1 Cl2 -69.6(8) . . . . ? N2 C1 Ru1 Cl2 115.4(10) . . . . ? C5 O1 Ru1 C1 -25.4(9) . . . . ? C5 O1 Ru1 C7 -121.5(9) . . . . ? C5 O1 Ru1 C11 146.6(9) . . . . ? C5 O1 Ru1 C6 -131.3(10) . . . . ? C5 O1 Ru1 C8 -145.0(10) . . . . ? C5 O1 Ru1 C9 176.5(10) . . . . ? C5 O1 Ru1 C10 150.2(9) . . . . ? C5 O1 Ru1 Cl2 58.1(9) . . . . ? C8 C7 Ru1 C1 -131.0(7) . . . . ? C6 C7 Ru1 C1 97.2(6) . . . . ? C8 C7 Ru1 O1 -41.2(7) . . . . ? C6 C7 Ru1 O1 -173.0(5) . . . . ? C8 C7 Ru1 C11 103.5(7) . . . . ? C6 C7 Ru1 C11 -28.3(6) . . . . ? C8 C7 Ru1 C6 131.8(9) . . . . ? C6 C7 Ru1 C8 -131.8(9) . . . . ? C8 C7 Ru1 C9 31.3(7) . . . . ? C6 C7 Ru1 C9 -100.6(7) . . . . ? C8 C7 Ru1 C10 66.3(7) . . . . ? C6 C7 Ru1 C10 -65.5(6) . . . . ? C8 C7 Ru1 Cl2 139.9(7) . . . . ? C6 C7 Ru1 Cl2 8.0(10) . . . . ? C10 C11 Ru1 C1 175.9(6) . . . . ? C6 C11 Ru1 C1 -54.6(8) . . . . ? C12 C11 Ru1 C1 57.7(12) . . . . ? C10 C11 Ru1 O1 5.7(10) . . . . ? C6 C11 Ru1 O1 135.2(7) . . . . ? C12 C11 Ru1 O1 -112.5(12) . . . . ? C10 C11 Ru1 C7 -101.1(7) . . . . ? C6 C11 Ru1 C7 28.4(6) . . . . ? C12 C11 Ru1 C7 140.7(12) . . . . ? C10 C11 Ru1 C6 -129.5(9) . . . . ? C12 C11 Ru1 C6 112.4(14) . . . . ? C10 C11 Ru1 C8 -64.5(7) . . . . ? C6 C11 Ru1 C8 65.0(7) . . . . ? C12 C11 Ru1 C8 177.4(12) . . . . ? C10 C11 Ru1 C9 -27.3(6) . . . . ? C6 C11 Ru1 C9 102.2(7) . . . . ? C12 C11 Ru1 C9 -145.4(12) . . . . ? C6 C11 Ru1 C10 129.5(9) . . . . ? C12 C11 Ru1 C10 -118.1(14) . . . . ? C10 C11 Ru1 Cl2 93.6(6) . . . . ? C6 C11 Ru1 Cl2 -136.9(6) . . . . ? C12 C11 Ru1 Cl2 -24.5(11) . . . . ? C7 C6 Ru1 C1 -88.5(6) . . . . ? C11 C6 Ru1 C1 137.7(6) . . . . ? C7 C6 Ru1 O1 14.4(11) . . . . ? C11 C6 Ru1 O1 -119.4(9) . . . . ? C11 C6 Ru1 C7 -133.8(9) . . . . ? C7 C6 Ru1 C11 133.8(9) . . . . ? C7 C6 Ru1 C8 29.2(6) . . . . ? C11 C6 Ru1 C8 -104.6(7) . . . . ? C7 C6 Ru1 C9 67.9(7) . . . . ? C11 C6 Ru1 C9 -65.9(7) . . . . ? C7 C6 Ru1 C10 103.3(7) . . . . ? C11 C6 Ru1 C10 -30.5(6) . . . . ? C7 C6 Ru1 Cl2 -176.1(5) . . . . ? C11 C6 Ru1 Cl2 50.0(7) . . . . ? C7 C8 Ru1 C1 59.3(7) . . . . ? C9 C8 Ru1 C1 -171.2(6) . . . . ? C13 C8 Ru1 C1 -57.6(14) . . . . ? C7 C8 Ru1 O1 144.0(6) . . . . ? C9 C8 Ru1 O1 -86.5(6) . . . . ? C13 C8 Ru1 O1 27.1(13) . . . . ? C9 C8 Ru1 C7 129.5(9) . . . . ? C13 C8 Ru1 C7 -116.9(16) . . . . ? C7 C8 Ru1 C11 -66.5(6) . . . . ? C9 C8 Ru1 C11 63.0(7) . . . . ? C13 C8 Ru1 C11 176.6(14) . . . . ? C7 C8 Ru1 C6 -29.6(6) . . . . ? C9 C8 Ru1 C6 99.9(7) . . . . ? C13 C8 Ru1 C6 -146.5(14) . . . . ? C7 C8 Ru1 C9 -129.5(9) . . . . ? C13 C8 Ru1 C9 113.6(15) . . . . ? C7 C8 Ru1 C10 -102.8(7) . . . . ? C9 C8 Ru1 C10 26.7(6) . . . . ? C13 C8 Ru1 C10 140.3(14) . . . . ? C7 C8 Ru1 Cl2 -136.0(7) . . . . ? C9 C8 Ru1 Cl2 -6.5(11) . . . . ? C13 C8 Ru1 Cl2 107.1(14) . . . . ? C10 C9 Ru1 C1 154.3(9) . . . . ? C8 C9 Ru1 C1 19.8(14) . . . . ? C10 C9 Ru1 O1 -134.4(7) . . . . ? C8 C9 Ru1 O1 91.0(6) . . . . ? C10 C9 Ru1 C7 104.1(7) . . . . ? C8 C9 Ru1 C7 -30.4(6) . . . . ? C10 C9 Ru1 C11 28.5(6) . . . . ? C8 C9 Ru1 C11 -106.1(7) . . . . ? C10 C9 Ru1 C6 66.1(7) . . . . ? C8 C9 Ru1 C6 -68.4(6) . . . . ? C10 C9 Ru1 C8 134.5(10) . . . . ? C8 C9 Ru1 C10 -134.5(10) . . . . ? C10 C9 Ru1 Cl2 -48.4(7) . . . . ? C8 C9 Ru1 Cl2 177.0(5) . . . . ? C9 C10 Ru1 C1 -145.2(12) . . . . ? C11 C10 Ru1 C1 -11.3(15) . . . . ? C9 C10 Ru1 O1 49.4(7) . . . . ? C11 C10 Ru1 O1 -176.7(6) . . . . ? C9 C10 Ru1 C7 -65.6(7) . . . . ? C11 C10 Ru1 C7 68.3(6) . . . . ? C9 C10 Ru1 C11 -133.9(10) . . . . ? C9 C10 Ru1 C6 -103.0(7) . . . . ? C11 C10 Ru1 C6 30.9(6) . . . . ? C9 C10 Ru1 C8 -28.6(6) . . . . ? C11 C10 Ru1 C8 105.3(7) . . . . ? C11 C10 Ru1 C9 133.9(10) . . . . ? C9 C10 Ru1 Cl2 138.7(6) . . . . ? C11 C10 Ru1 Cl2 -87.4(6) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.21 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.064 _refine_diff_density_min -1.205 _refine_diff_density_rms 0.138 #################################################END data_12 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C23 H34 Cl F6 N4 P Ru' _chemical_formula_weight 648.03 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' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 42/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, x, -z-1/2' _cell_length_a 23.6976(18) _cell_length_b 23.6976(18) _cell_length_c 9.7412(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5470.4(8) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 12886 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 25.63 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.574 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2640 _exptl_absorpt_coefficient_mu 0.790 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.741 _exptl_absorpt_correction_T_max 0.817 _exptl_absorpt_process_details 'MULABS, (PLATON03, Speck, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18300 _diffrn_reflns_av_R_equivalents 0.0401 _diffrn_reflns_av_sigmaI/netI 0.0426 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.26 _diffrn_reflns_theta_max 25.20 _reflns_number_total 4843 _reflns_number_gt 3464 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4843 _refine_ls_number_parameters 332 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0532 _refine_ls_R_factor_gt 0.0363 _refine_ls_wR_factor_ref 0.0885 _refine_ls_wR_factor_gt 0.0847 _refine_ls_goodness_of_fit_ref 0.903 _refine_ls_restrained_S_all 0.903 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.80300(14) -0.00290(14) 0.2762(3) 0.0315(7) Uani 1 1 d . . . C2 C 0.86863(17) -0.01434(19) 0.4410(4) 0.0500(10) Uani 1 1 d . . . H2A H 0.8852 -0.0213 0.5283 0.060 Uiso 1 1 calc R . . C3 C 0.89599(16) -0.00290(18) 0.3249(4) 0.0474(9) Uani 1 1 d . . . H3A H 0.9357 -0.0002 0.3132 0.057 Uiso 1 1 calc R . . C4 C 0.86584(15) 0.01467(16) 0.0810(3) 0.0395(8) Uani 1 1 d . . . H4B H 0.9061 0.0239 0.0668 0.047 Uiso 1 1 calc R . . H4A H 0.8570 -0.0196 0.0271 0.047 Uiso 1 1 calc R . . C5 C 0.84978(19) 0.10719(18) -0.0367(4) 0.0527(10) Uani 1 1 d . . . H5A H 0.8876 0.1156 -0.0614 0.063 Uiso 1 1 calc R . . C6 C 0.80468(19) 0.13778(19) -0.0647(4) 0.0563(11) Uani 1 1 d . . . H6A H 0.8042 0.1722 -0.1146 0.068 Uiso 1 1 calc R . . C7 C 0.77477(15) 0.06259(15) 0.0545(3) 0.0340(8) Uani 1 1 d . . . C8 C 0.76718(16) -0.02285(16) 0.5150(3) 0.0424(9) Uani 1 1 d . . . H8A H 0.7297 -0.0172 0.4698 0.051 Uiso 1 1 calc R . . C9 C 0.7730(2) 0.0204(2) 0.6282(4) 0.0593(12) Uani 1 1 d . . . H9A H 0.8082 0.0137 0.6786 0.089 Uiso 1 1 calc R . . H9B H 0.7409 0.0173 0.6911 0.089 Uiso 1 1 calc R . . H9C H 0.7738 0.0584 0.5881 0.089 Uiso 1 1 calc R . . C10 C 0.7695(2) -0.08289(19) 0.5690(4) 0.0597(12) Uani 1 1 d . . . H10C H 0.7656 -0.1094 0.4924 0.090 Uiso 1 1 calc R . . H10B H 0.7386 -0.0888 0.6345 0.090 Uiso 1 1 calc R . . H10A H 0.8057 -0.0892 0.6151 0.090 Uiso 1 1 calc R . . C11 C 0.70026(18) 0.13253(17) -0.0139(4) 0.0476(9) Uani 1 1 d . . . H11A H 0.6759 0.1073 0.0433 0.057 Uiso 1 1 calc R . . C12 C 0.6972(2) 0.19163(18) 0.0464(5) 0.0714(14) Uani 1 1 d . . . H12A H 0.6576 0.2028 0.0565 0.107 Uiso 1 1 calc R . . H12B H 0.7165 0.2182 -0.0149 0.107 Uiso 1 1 calc R . . H12C H 0.7156 0.1920 0.1366 0.107 Uiso 1 1 calc R . . C13 C 0.6775(2) 0.1313(3) -0.1611(4) 0.0777(15) Uani 1 1 d . . . H13A H 0.6988 0.1581 -0.2178 0.117 Uiso 1 1 calc R . . H13B H 0.6375 0.1419 -0.1608 0.117 Uiso 1 1 calc R . . H13C H 0.6816 0.0932 -0.1989 0.117 Uiso 1 1 calc R . . C14 C 0.72599(15) -0.07843(14) 0.0690(3) 0.0318(7) Uani 1 1 d . . . C15 C 0.70148(15) -0.03740(14) -0.0169(3) 0.0353(8) Uani 1 1 d . . . H15A H 0.7167 -0.0320 -0.1062 0.042 Uiso 1 1 calc R . . C16 C 0.65535(16) -0.00401(16) 0.0244(4) 0.0436(9) Uani 1 1 d . . . H16A H 0.6385 0.0214 -0.0390 0.052 Uiso 1 1 calc R . . C17 C 0.63434(14) -0.00792(17) 0.1566(4) 0.0458(9) Uani 1 1 d . . . C18 C 0.65901(16) -0.04809(17) 0.2478(4) 0.0444(9) Uani 1 1 d . . . H18A H 0.6451 -0.0516 0.3388 0.053 Uiso 1 1 calc R . . C19 C 0.70363(16) -0.08232(14) 0.2035(3) 0.0368(8) Uani 1 1 d . . . H19A H 0.7194 -0.1089 0.2655 0.044 Uiso 1 1 calc R . . C20 C 0.77003(16) -0.11751(15) 0.0126(4) 0.0413(8) Uani 1 1 d . . . H20A H 0.7936 -0.0954 -0.0533 0.050 Uiso 1 1 calc R . . C21 C 0.7408(2) -0.16452(18) -0.0688(5) 0.0597(12) Uani 1 1 d . . . H21A H 0.7160 -0.1477 -0.1382 0.090 Uiso 1 1 calc R . . H21B H 0.7184 -0.1879 -0.0062 0.090 Uiso 1 1 calc R . . H21C H 0.7693 -0.1880 -0.1141 0.090 Uiso 1 1 calc R . . C22 C 0.80940(19) -0.14274(19) 0.1190(4) 0.0589(11) Uani 1 1 d . . . H22C H 0.8387 -0.1649 0.0728 0.088 Uiso 1 1 calc R . . H22B H 0.7879 -0.1673 0.1808 0.088 Uiso 1 1 calc R . . H22A H 0.8270 -0.1124 0.1722 0.088 Uiso 1 1 calc R . . C23 C 0.58724(18) 0.0298(2) 0.2043(6) 0.0713(14) Uani 1 1 d . . . H23C H 0.5774 0.0205 0.2993 0.107 Uiso 1 1 calc R . . H23B H 0.5542 0.0244 0.1453 0.107 Uiso 1 1 calc R . . H23A H 0.5995 0.0693 0.1993 0.107 Uiso 1 1 calc R . . N1 N 0.81161(12) -0.01425(13) 0.4107(3) 0.0376(7) Uani 1 1 d . . . N2 N 0.85546(12) 0.00424(12) 0.2252(3) 0.0344(6) Uani 1 1 d . . . N3 N 0.83127(12) 0.06072(13) 0.0353(3) 0.0373(7) Uani 1 1 d . . . N4 N 0.75793(13) 0.11071(13) -0.0081(3) 0.0406(7) Uani 1 1 d . . . Ru1 Ru 0.729555(11) 0.006343(11) 0.16810(2) 0.02651(10) Uani 1 1 d . . . Cl1 Cl 0.71464(4) 0.08482(4) 0.31808(8) 0.0371(2) Uani 1 1 d . . . P3 P 0.44709(4) 0.41892(4) 0.18819(8) 0.0380(2) Uani 1 1 d . . . F1 F 0.48535(14) 0.46183(15) 0.1099(3) 0.0951(10) Uani 1 1 d . . . F2 F 0.49238(15) 0.37102(14) 0.1832(3) 0.0973(11) Uani 1 1 d . . . F3 F 0.40770(13) 0.37814(14) 0.2731(3) 0.0891(10) Uani 1 1 d . . . F4 F 0.40011(12) 0.46638(12) 0.1983(2) 0.0702(8) Uani 1 1 d . . . F5 F 0.47222(12) 0.44088(11) 0.3298(2) 0.0670(7) Uani 1 1 d . . . F6 F 0.42072(14) 0.39889(12) 0.0482(2) 0.0824(9) 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 C1 0.0321(19) 0.0281(18) 0.0344(15) -0.0048(13) 0.0032(14) -0.0018(15) C2 0.037(2) 0.063(3) 0.051(2) 0.0009(19) -0.0113(17) 0.002(2) C3 0.0283(19) 0.055(3) 0.059(2) -0.0018(19) -0.0078(18) 0.0026(18) C4 0.031(2) 0.043(2) 0.0452(19) -0.0030(16) 0.0132(15) -0.0011(18) C5 0.051(3) 0.049(2) 0.058(2) 0.0122(19) 0.026(2) -0.008(2) C6 0.058(3) 0.050(3) 0.062(2) 0.018(2) 0.023(2) -0.009(2) C7 0.035(2) 0.034(2) 0.0328(16) -0.0028(14) 0.0051(14) 0.0012(16) C8 0.041(2) 0.052(2) 0.0350(17) 0.0095(16) 0.0012(15) -0.0005(18) C9 0.070(3) 0.067(3) 0.0401(19) -0.0015(19) 0.0058(19) 0.003(3) C10 0.066(3) 0.060(3) 0.054(2) 0.019(2) -0.009(2) -0.004(2) C11 0.049(2) 0.039(2) 0.055(2) 0.0128(17) 0.0055(18) 0.0045(19) C12 0.063(3) 0.038(2) 0.113(4) 0.010(2) 0.016(3) 0.006(2) C13 0.075(4) 0.094(4) 0.064(3) 0.028(3) -0.006(2) 0.015(3) C14 0.0348(19) 0.0256(18) 0.0349(16) -0.0030(13) -0.0044(14) -0.0042(15) C15 0.044(2) 0.0297(18) 0.0317(16) -0.0027(13) -0.0072(14) -0.0045(16) C16 0.039(2) 0.036(2) 0.055(2) -0.0059(16) -0.0227(18) 0.0045(18) C17 0.0197(18) 0.043(2) 0.075(3) -0.016(2) -0.0012(17) -0.0064(16) C18 0.038(2) 0.045(2) 0.050(2) -0.0041(17) 0.0151(17) -0.0224(19) C19 0.045(2) 0.0257(18) 0.0398(18) 0.0043(14) -0.0004(15) -0.0086(16) C20 0.042(2) 0.0310(19) 0.051(2) -0.0079(16) 0.0002(16) 0.0037(17) C21 0.063(3) 0.039(2) 0.076(3) -0.019(2) -0.005(2) 0.008(2) C22 0.053(3) 0.047(3) 0.077(3) -0.003(2) -0.010(2) 0.016(2) C23 0.031(2) 0.063(3) 0.119(4) -0.030(3) 0.007(2) 0.005(2) N1 0.0307(17) 0.0466(19) 0.0354(14) 0.0009(12) -0.0042(12) 0.0015(15) N2 0.0253(15) 0.0388(17) 0.0390(14) -0.0045(12) 0.0027(12) 0.0011(13) N3 0.0362(17) 0.0369(17) 0.0387(14) 0.0028(12) 0.0125(12) -0.0037(14) N4 0.0433(18) 0.0348(17) 0.0437(15) 0.0093(13) 0.0100(14) 0.0003(15) Ru1 0.02470(15) 0.02717(16) 0.02767(14) -0.00018(10) 0.00215(10) -0.00123(12) Cl1 0.0353(5) 0.0366(5) 0.0394(4) -0.0100(3) 0.0043(3) 0.0031(4) P3 0.0429(6) 0.0363(5) 0.0348(4) 0.0037(4) -0.0032(4) 0.0038(4) F1 0.086(2) 0.114(3) 0.0851(19) 0.0431(18) 0.0155(16) -0.025(2) F2 0.108(3) 0.100(2) 0.0834(19) -0.0073(16) -0.0081(17) 0.070(2) F3 0.091(2) 0.088(2) 0.0887(19) 0.0355(16) -0.0068(16) -0.0380(19) F4 0.0803(19) 0.0828(19) 0.0475(12) -0.0061(12) -0.0077(11) 0.0420(16) F5 0.089(2) 0.0567(16) 0.0548(13) 0.0019(11) -0.0326(13) -0.0010(14) F6 0.118(2) 0.0755(19) 0.0535(14) -0.0276(13) -0.0342(15) 0.0309(18) _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 C1 N2 1.349(4) . ? C1 N1 1.353(4) . ? C1 Ru1 2.046(3) . ? C2 C3 1.332(5) . ? C2 N1 1.383(5) . ? C2 H2A 0.9500 . ? C3 N2 1.376(5) . ? C3 H3A 0.9500 . ? C4 N3 1.435(5) . ? C4 N2 1.447(4) . ? C4 H4B 0.9900 . ? C4 H4A 0.9900 . ? C5 C6 1.320(6) . ? C5 N3 1.377(5) . ? C5 H5A 0.9500 . ? C6 N4 1.394(5) . ? C6 H6A 0.9500 . ? C7 N3 1.353(4) . ? C7 N4 1.353(4) . ? C7 Ru1 2.037(3) . ? C8 N1 1.477(4) . ? C8 C9 1.512(5) . ? C8 C10 1.518(5) . ? C8 H8A 1.0000 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10C 0.9800 . ? C10 H10B 0.9800 . ? C10 H10A 0.9800 . ? C11 N4 1.462(5) . ? C11 C12 1.521(6) . ? C11 C13 1.532(6) . ? C11 H11A 1.0000 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.408(5) . ? C14 C19 1.416(4) . ? C14 C20 1.499(5) . ? C14 Ru1 2.230(3) . ? C15 C16 1.408(5) . ? C15 Ru1 2.183(3) . ? C15 H15A 0.9500 . ? C16 C17 1.384(5) . ? C16 Ru1 2.261(3) . ? C16 H16A 0.9500 . ? C17 C18 1.427(6) . ? C17 C23 1.504(6) . ? C17 Ru1 2.284(3) . ? C18 C19 1.401(5) . ? C18 Ru1 2.250(3) . ? C18 H18A 0.9500 . ? C19 Ru1 2.216(3) . ? C19 H19A 0.9500 . ? C20 C22 1.517(5) . ? C20 C21 1.533(5) . ? C20 H20A 1.0000 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22C 0.9800 . ? C22 H22B 0.9800 . ? C22 H22A 0.9800 . ? C23 H23C 0.9800 . ? C23 H23B 0.9800 . ? C23 H23A 0.9800 . ? Ru1 Cl1 2.3912(8) . ? P3 F1 1.561(3) . ? P3 F2 1.563(3) . ? P3 F6 1.573(2) . ? P3 F3 1.578(3) . ? P3 F4 1.586(3) . ? P3 F5 1.590(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 C1 N1 104.0(3) . . ? N2 C1 Ru1 125.5(2) . . ? N1 C1 Ru1 130.4(2) . . ? C3 C2 N1 107.1(3) . . ? C3 C2 H2A 126.5 . . ? N1 C2 H2A 126.5 . . ? C2 C3 N2 106.5(3) . . ? C2 C3 H3A 126.7 . . ? N2 C3 H3A 126.7 . . ? N3 C4 N2 109.5(3) . . ? N3 C4 H4B 109.8 . . ? N2 C4 H4B 109.8 . . ? N3 C4 H4A 109.8 . . ? N2 C4 H4A 109.8 . . ? H4B C4 H4A 108.2 . . ? C6 C5 N3 106.7(3) . . ? C6 C5 H5A 126.7 . . ? N3 C5 H5A 126.7 . . ? C5 C6 N4 108.0(4) . . ? C5 C6 H6A 126.0 . . ? N4 C6 H6A 126.0 . . ? N3 C7 N4 104.9(3) . . ? N3 C7 Ru1 125.0(3) . . ? N4 C7 Ru1 129.9(3) . . ? N1 C8 C9 110.0(3) . . ? N1 C8 C10 110.0(3) . . ? C9 C8 C10 112.4(3) . . ? N1 C8 H8A 108.1 . . ? C9 C8 H8A 108.1 . . ? C10 C8 H8A 108.1 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10C 109.5 . . ? C8 C10 H10B 109.5 . . ? H10C C10 H10B 109.5 . . ? C8 C10 H10A 109.5 . . ? H10C C10 H10A 109.5 . . ? H10B C10 H10A 109.5 . . ? N4 C11 C12 110.8(4) . . ? N4 C11 C13 111.0(3) . . ? C12 C11 C13 111.2(4) . . ? N4 C11 H11A 107.9 . . ? C12 C11 H11A 107.9 . . ? C13 C11 H11A 107.9 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 C19 116.1(3) . . ? C15 C14 C20 119.7(3) . . ? C19 C14 C20 124.0(3) . . ? C15 C14 Ru1 69.57(19) . . ? C19 C14 Ru1 70.88(18) . . ? C20 C14 Ru1 133.5(2) . . ? C14 C15 C16 122.6(3) . . ? C14 C15 Ru1 73.24(18) . . ? C16 C15 Ru1 74.57(19) . . ? C14 C15 H15A 118.7 . . ? C16 C15 H15A 118.7 . . ? Ru1 C15 H15A 125.2 . . ? C17 C16 C15 120.5(3) . . ? C17 C16 Ru1 73.19(19) . . ? C15 C16 Ru1 68.53(19) . . ? C17 C16 H16A 119.8 . . ? C15 C16 H16A 119.8 . . ? Ru1 C16 H16A 131.3 . . ? C16 C17 C18 118.5(3) . . ? C16 C17 C23 120.9(4) . . ? C18 C17 C23 120.6(4) . . ? C16 C17 Ru1 71.4(2) . . ? C18 C17 Ru1 70.35(19) . . ? C23 C17 Ru1 129.0(3) . . ? C19 C18 C17 120.3(3) . . ? C19 C18 Ru1 70.42(19) . . ? C17 C18 Ru1 73.0(2) . . ? C19 C18 H18A 119.9 . . ? C17 C18 H18A 119.9 . . ? Ru1 C18 H18A 129.1 . . ? C18 C19 C14 122.0(3) . . ? C18 C19 Ru1 73.0(2) . . ? C14 C19 Ru1 71.98(19) . . ? C18 C19 H19A 119.0 . . ? C14 C19 H19A 119.0 . . ? Ru1 C19 H19A 128.3 . . ? C14 C20 C22 114.9(3) . . ? C14 C20 C21 108.9(3) . . ? C22 C20 C21 110.2(3) . . ? C14 C20 H20A 107.5 . . ? C22 C20 H20A 107.5 . . ? C21 C20 H20A 107.5 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22C 109.5 . . ? C20 C22 H22B 109.5 . . ? H22C C22 H22B 109.5 . . ? C20 C22 H22A 109.5 . . ? H22C C22 H22A 109.5 . . ? H22B C22 H22A 109.5 . . ? C17 C23 H23C 109.5 . . ? C17 C23 H23B 109.5 . . ? H23C C23 H23B 109.5 . . ? C17 C23 H23A 109.5 . . ? H23C C23 H23A 109.5 . . ? H23B C23 H23A 109.5 . . ? C1 N1 C2 110.7(3) . . ? C1 N1 C8 125.9(3) . . ? C2 N1 C8 123.3(3) . . ? C1 N2 C3 111.6(3) . . ? C1 N2 C4 122.4(3) . . ? C3 N2 C4 126.0(3) . . ? C7 N3 C5 111.1(3) . . ? C7 N3 C4 123.2(3) . . ? C5 N3 C4 125.7(3) . . ? C7 N4 C6 109.4(3) . . ? C7 N4 C11 126.2(3) . . ? C6 N4 C11 124.4(3) . . ? C7 Ru1 C1 84.39(13) . . ? C7 Ru1 C15 91.29(13) . . ? C1 Ru1 C15 129.30(13) . . ? C7 Ru1 C19 148.29(13) . . ? C1 Ru1 C19 93.11(13) . . ? C15 Ru1 C19 66.03(12) . . ? C7 Ru1 C14 111.97(12) . . ? C1 Ru1 C14 99.13(12) . . ? C15 Ru1 C14 37.20(12) . . ? C19 Ru1 C14 37.14(12) . . ? C7 Ru1 C18 162.46(15) . . ? C1 Ru1 C18 113.15(14) . . ? C15 Ru1 C18 77.65(13) . . ? C19 Ru1 C18 36.55(14) . . ? C14 Ru1 C18 66.71(13) . . ? C7 Ru1 C16 98.27(14) . . ? C1 Ru1 C16 165.62(13) . . ? C15 Ru1 C16 36.90(13) . . ? C19 Ru1 C16 77.16(14) . . ? C14 Ru1 C16 66.73(13) . . ? C18 Ru1 C16 64.75(14) . . ? C7 Ru1 C17 126.15(15) . . ? C1 Ru1 C17 148.16(14) . . ? C15 Ru1 C17 65.69(14) . . ? C19 Ru1 C17 66.01(15) . . ? C14 Ru1 C17 78.94(13) . . ? C18 Ru1 C17 36.68(15) . . ? C16 Ru1 C17 35.45(14) . . ? C7 Ru1 Cl1 84.31(9) . . ? C1 Ru1 Cl1 83.94(9) . . ? C15 Ru1 Cl1 145.96(10) . . ? C19 Ru1 Cl1 126.97(9) . . ? C14 Ru1 Cl1 163.60(9) . . ? C18 Ru1 Cl1 97.20(10) . . ? C16 Ru1 Cl1 110.34(10) . . ? C17 Ru1 Cl1 89.94(10) . . ? F1 P3 F2 93.4(2) . . ? F1 P3 F6 90.23(18) . . ? F2 P3 F6 91.54(15) . . ? F1 P3 F3 176.9(2) . . ? F2 P3 F3 88.7(2) . . ? F6 P3 F3 91.98(18) . . ? F1 P3 F4 88.63(18) . . ? F2 P3 F4 177.79(17) . . ? F6 P3 F4 89.37(14) . . ? F3 P3 F4 89.23(18) . . ? F1 P3 F5 89.60(17) . . ? F2 P3 F5 90.42(15) . . ? F6 P3 F5 178.04(16) . . ? F3 P3 F5 88.12(15) . . ? F4 P3 F5 88.68(14) . . ? 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 N1 C2 C3 N2 0.2(5) . . . . ? N3 C5 C6 N4 0.9(5) . . . . ? C19 C14 C15 C16 -3.4(5) . . . . ? C20 C14 C15 C16 172.2(3) . . . . ? Ru1 C14 C15 C16 -58.5(3) . . . . ? C19 C14 C15 Ru1 55.1(3) . . . . ? C20 C14 C15 Ru1 -129.3(3) . . . . ? C14 C15 C16 C17 4.2(5) . . . . ? Ru1 C15 C16 C17 -53.7(3) . . . . ? C14 C15 C16 Ru1 57.9(3) . . . . ? C15 C16 C17 C18 -2.5(5) . . . . ? Ru1 C16 C17 C18 -54.1(3) . . . . ? C15 C16 C17 C23 176.5(4) . . . . ? Ru1 C16 C17 C23 125.0(4) . . . . ? C15 C16 C17 Ru1 51.6(3) . . . . ? C16 C17 C18 C19 0.3(5) . . . . ? C23 C17 C18 C19 -178.7(3) . . . . ? Ru1 C17 C18 C19 -54.2(3) . . . . ? C16 C17 C18 Ru1 54.6(3) . . . . ? C23 C17 C18 Ru1 -124.5(3) . . . . ? C17 C18 C19 C14 0.3(5) . . . . ? Ru1 C18 C19 C14 -55.1(3) . . . . ? C17 C18 C19 Ru1 55.4(3) . . . . ? C15 C14 C19 C18 1.2(5) . . . . ? C20 C14 C19 C18 -174.2(3) . . . . ? Ru1 C14 C19 C18 55.6(3) . . . . ? C15 C14 C19 Ru1 -54.4(3) . . . . ? C20 C14 C19 Ru1 130.2(3) . . . . ? C15 C14 C20 C22 156.6(3) . . . . ? C19 C14 C20 C22 -28.2(5) . . . . ? Ru1 C14 C20 C22 67.3(5) . . . . ? C15 C14 C20 C21 -79.3(4) . . . . ? C19 C14 C20 C21 96.0(4) . . . . ? Ru1 C14 C20 C21 -168.6(3) . . . . ? N2 C1 N1 C2 -0.3(4) . . . . ? Ru1 C1 N1 C2 -177.4(3) . . . . ? N2 C1 N1 C8 176.9(3) . . . . ? Ru1 C1 N1 C8 -0.1(5) . . . . ? C3 C2 N1 C1 0.1(5) . . . . ? C3 C2 N1 C8 -177.2(3) . . . . ? C9 C8 N1 C1 -120.3(4) . . . . ? C10 C8 N1 C1 115.4(4) . . . . ? C9 C8 N1 C2 56.6(5) . . . . ? C10 C8 N1 C2 -67.7(5) . . . . ? N1 C1 N2 C3 0.5(4) . . . . ? Ru1 C1 N2 C3 177.7(3) . . . . ? N1 C1 N2 C4 177.0(3) . . . . ? Ru1 C1 N2 C4 -5.8(5) . . . . ? C2 C3 N2 C1 -0.4(5) . . . . ? C2 C3 N2 C4 -176.8(3) . . . . ? N3 C4 N2 C1 51.6(4) . . . . ? N3 C4 N2 C3 -132.4(4) . . . . ? N4 C7 N3 C5 0.7(4) . . . . ? Ru1 C7 N3 C5 -174.9(3) . . . . ? N4 C7 N3 C4 -177.2(3) . . . . ? Ru1 C7 N3 C4 7.2(4) . . . . ? C6 C5 N3 C7 -1.0(5) . . . . ? C6 C5 N3 C4 176.8(3) . . . . ? N2 C4 N3 C7 -52.6(4) . . . . ? N2 C4 N3 C5 129.8(4) . . . . ? N3 C7 N4 C6 -0.1(4) . . . . ? Ru1 C7 N4 C6 175.2(3) . . . . ? N3 C7 N4 C11 -178.7(3) . . . . ? Ru1 C7 N4 C11 -3.4(5) . . . . ? C5 C6 N4 C7 -0.5(5) . . . . ? C5 C6 N4 C11 178.1(3) . . . . ? C12 C11 N4 C7 122.6(4) . . . . ? C13 C11 N4 C7 -113.3(4) . . . . ? C12 C11 N4 C6 -55.8(5) . . . . ? C13 C11 N4 C6 68.4(5) . . . . ? N3 C7 Ru1 C1 28.2(3) . . . . ? N4 C7 Ru1 C1 -146.3(3) . . . . ? N3 C7 Ru1 C15 -101.2(3) . . . . ? N4 C7 Ru1 C15 84.3(3) . . . . ? N3 C7 Ru1 C19 -58.7(4) . . . . ? N4 C7 Ru1 C19 126.8(3) . . . . ? N3 C7 Ru1 C14 -69.4(3) . . . . ? N4 C7 Ru1 C14 116.1(3) . . . . ? N3 C7 Ru1 C18 -151.5(4) . . . . ? N4 C7 Ru1 C18 34.0(6) . . . . ? N3 C7 Ru1 C16 -137.6(3) . . . . ? N4 C7 Ru1 C16 47.9(3) . . . . ? N3 C7 Ru1 C17 -161.7(3) . . . . ? N4 C7 Ru1 C17 23.9(4) . . . . ? N3 C7 Ru1 Cl1 112.6(3) . . . . ? N4 C7 Ru1 Cl1 -61.9(3) . . . . ? N2 C1 Ru1 C7 -28.8(3) . . . . ? N1 C1 Ru1 C7 147.6(3) . . . . ? N2 C1 Ru1 C15 58.2(3) . . . . ? N1 C1 Ru1 C15 -125.3(3) . . . . ? N2 C1 Ru1 C19 119.5(3) . . . . ? N1 C1 Ru1 C19 -64.1(3) . . . . ? N2 C1 Ru1 C14 82.6(3) . . . . ? N1 C1 Ru1 C14 -101.0(3) . . . . ? N2 C1 Ru1 C18 151.1(3) . . . . ? N1 C1 Ru1 C18 -32.5(3) . . . . ? N2 C1 Ru1 C16 72.6(7) . . . . ? N1 C1 Ru1 C16 -110.9(6) . . . . ? N2 C1 Ru1 C17 166.3(3) . . . . ? N1 C1 Ru1 C17 -17.3(5) . . . . ? N2 C1 Ru1 Cl1 -113.7(3) . . . . ? N1 C1 Ru1 Cl1 62.8(3) . . . . ? C14 C15 Ru1 C7 126.1(2) . . . . ? C16 C15 Ru1 C7 -102.1(2) . . . . ? C14 C15 Ru1 C1 42.3(3) . . . . ? C16 C15 Ru1 C1 174.1(2) . . . . ? C14 C15 Ru1 C19 -31.0(2) . . . . ? C16 C15 Ru1 C19 100.8(2) . . . . ? C16 C15 Ru1 C14 131.8(3) . . . . ? C14 C15 Ru1 C18 -67.6(2) . . . . ? C16 C15 Ru1 C18 64.2(2) . . . . ? C14 C15 Ru1 C16 -131.8(3) . . . . ? C14 C15 Ru1 C17 -104.3(2) . . . . ? C16 C15 Ru1 C17 27.5(2) . . . . ? C14 C15 Ru1 Cl1 -152.16(17) . . . . ? C16 C15 Ru1 Cl1 -20.4(3) . . . . ? C18 C19 Ru1 C7 -149.6(3) . . . . ? C14 C19 Ru1 C7 -16.7(4) . . . . ? C18 C19 Ru1 C1 126.0(2) . . . . ? C14 C19 Ru1 C1 -101.0(2) . . . . ? C18 C19 Ru1 C15 -101.9(2) . . . . ? C14 C19 Ru1 C15 31.0(2) . . . . ? C18 C19 Ru1 C14 -133.0(3) . . . . ? C14 C19 Ru1 C18 133.0(3) . . . . ? C18 C19 Ru1 C16 -64.7(2) . . . . ? C14 C19 Ru1 C16 68.3(2) . . . . ? C18 C19 Ru1 C17 -29.1(2) . . . . ? C14 C19 Ru1 C17 103.9(2) . . . . ? C18 C19 Ru1 Cl1 41.3(2) . . . . ? C14 C19 Ru1 Cl1 174.21(15) . . . . ? C15 C14 Ru1 C7 -60.6(2) . . . . ? C19 C14 Ru1 C7 170.6(2) . . . . ? C20 C14 Ru1 C7 51.5(3) . . . . ? C15 C14 Ru1 C1 -148.2(2) . . . . ? C19 C14 Ru1 C1 83.0(2) . . . . ? C20 C14 Ru1 C1 -36.1(3) . . . . ? C19 C14 Ru1 C15 -128.8(3) . . . . ? C20 C14 Ru1 C15 112.1(4) . . . . ? C15 C14 Ru1 C19 128.8(3) . . . . ? C20 C14 Ru1 C19 -119.1(4) . . . . ? C15 C14 Ru1 C18 100.5(2) . . . . ? C19 C14 Ru1 C18 -28.3(2) . . . . ? C20 C14 Ru1 C18 -147.4(4) . . . . ? C15 C14 Ru1 C16 29.2(2) . . . . ? C19 C14 Ru1 C16 -99.6(2) . . . . ? C20 C14 Ru1 C16 141.2(3) . . . . ? C15 C14 Ru1 C17 64.1(2) . . . . ? C19 C14 Ru1 C17 -64.7(2) . . . . ? C20 C14 Ru1 C17 176.2(3) . . . . ? C15 C14 Ru1 Cl1 112.2(3) . . . . ? C19 C14 Ru1 Cl1 -16.6(4) . . . . ? C20 C14 Ru1 Cl1 -135.7(3) . . . . ? C19 C18 Ru1 C7 118.2(4) . . . . ? C17 C18 Ru1 C7 -13.8(6) . . . . ? C19 C18 Ru1 C1 -61.5(2) . . . . ? C17 C18 Ru1 C1 166.6(2) . . . . ? C19 C18 Ru1 C15 66.2(2) . . . . ? C17 C18 Ru1 C15 -65.7(2) . . . . ? C17 C18 Ru1 C19 -131.9(3) . . . . ? C19 C18 Ru1 C14 28.75(19) . . . . ? C17 C18 Ru1 C14 -103.2(2) . . . . ? C19 C18 Ru1 C16 102.9(2) . . . . ? C17 C18 Ru1 C16 -29.0(2) . . . . ? C19 C18 Ru1 C17 131.9(3) . . . . ? C19 C18 Ru1 Cl1 -147.93(19) . . . . ? C17 C18 Ru1 Cl1 80.1(2) . . . . ? C17 C16 Ru1 C7 -145.4(2) . . . . ? C15 C16 Ru1 C7 81.0(2) . . . . ? C17 C16 Ru1 C1 114.8(5) . . . . ? C15 C16 Ru1 C1 -18.7(7) . . . . ? C17 C16 Ru1 C15 133.5(3) . . . . ? C17 C16 Ru1 C19 66.5(2) . . . . ? C15 C16 Ru1 C19 -67.0(2) . . . . ? C17 C16 Ru1 C14 104.1(2) . . . . ? C15 C16 Ru1 C14 -29.4(2) . . . . ? C17 C16 Ru1 C18 30.0(2) . . . . ? C15 C16 Ru1 C18 -103.5(2) . . . . ? C15 C16 Ru1 C17 -133.5(3) . . . . ? C17 C16 Ru1 Cl1 -58.5(2) . . . . ? C15 C16 Ru1 Cl1 168.01(18) . . . . ? C16 C17 Ru1 C7 44.0(3) . . . . ? C18 C17 Ru1 C7 174.9(2) . . . . ? C23 C17 Ru1 C7 -71.1(5) . . . . ? C16 C17 Ru1 C1 -154.7(2) . . . . ? C18 C17 Ru1 C1 -23.8(4) . . . . ? C23 C17 Ru1 C1 90.1(5) . . . . ? C16 C17 Ru1 C15 -28.5(2) . . . . ? C18 C17 Ru1 C15 102.3(2) . . . . ? C23 C17 Ru1 C15 -143.7(5) . . . . ? C16 C17 Ru1 C19 -101.9(2) . . . . ? C18 C17 Ru1 C19 29.0(2) . . . . ? C23 C17 Ru1 C19 143.0(5) . . . . ? C16 C17 Ru1 C14 -65.2(2) . . . . ? C18 C17 Ru1 C14 65.7(2) . . . . ? C23 C17 Ru1 C14 179.7(4) . . . . ? C16 C17 Ru1 C18 -130.9(3) . . . . ? C23 C17 Ru1 C18 114.0(5) . . . . ? C18 C17 Ru1 C16 130.9(3) . . . . ? C23 C17 Ru1 C16 -115.2(5) . . . . ? C16 C17 Ru1 Cl1 126.9(2) . . . . ? C18 C17 Ru1 Cl1 -102.2(2) . . . . ? C23 C17 Ru1 Cl1 11.8(4) . . . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 25.20 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.465 _refine_diff_density_min -0.746 _refine_diff_density_rms 0.077 #################################################END