Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_al3hh _database_code_CSD 169377 _journal_coden_Cambridge 186 loop_ _publ_author_name 'Predieri, Giovanni' 'Belletti, Daniele' 'Cauzzi, Daniele' 'Graiff, Claudia' 'Minarelli, Alex' 'Pattacini, Roberto' 'Tiripicchio, Antonio' _publ_contact_author_name 'Prof Giovanni Predieri' _publ_contact_author_address ; Dipt di Chimica Generale ed Inorga Universita di Parma Viale delle Scienze, Parma I 43100, ITALY ; _publ_contact_author_email 'PREDIERI@UNIPR.IT' _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Stepwise selenium transfer from tertiary phosphine selenides to [Ru3(CO)12]. Structural characterization of the primary product [Ru3( 3-Se)( 3-CO)(CO)7(PPh3) 2] ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H32 Cl2 O8 P2 Ru3 Se' _chemical_formula_weight 1215.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' -0.0929 2.2259 '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'C' 'C' 0.0033 0.0016 '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.614(4) _cell_length_b 20.341(5) _cell_length_c 10.685(3) _cell_angle_alpha 86.91(3) _cell_angle_beta 66.61(2) _cell_angle_gamma 88.75(3) _cell_volume 2313.4(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.745 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1192 _exptl_absorpt_coefficient_mu 1.989 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.849 _exptl_absorpt_correction_T_max 1 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Siemens AED' _diffrn_measurement_method '\q/2\q scans method' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 1 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6240 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0266 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 3.34 _diffrn_reflns_theta_max 28.08 _reflns_number_total 6240 _reflns_number_gt 4657 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _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 w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.3901P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6240 _refine_ls_number_parameters 556 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0463 _refine_ls_R_factor_gt 0.0281 _refine_ls_wR_factor_ref 0.0778 _refine_ls_wR_factor_gt 0.0702 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.008 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2945(4) 0.27968(18) 0.4069(6) 0.0358(16) Uani 1 d . . . C2 C 0.3895(4) 0.1620(2) 0.3872(6) 0.048(2) Uani 1 d . . . C3 C 0.1943(4) 0.1171(2) 0.3424(7) 0.051(2) Uani 1 d . . . C4 C 0.0277(4) 0.3569(2) 0.3291(6) 0.0391(18) Uani 1 d . . . C5 C 0.1447(4) 0.2428(2) 0.1841(8) 0.052(2) Uani 1 d . . . C6 C 0.2617(4) 0.3482(2) 0.6176(6) 0.0489(19) Uani 1 d . . . C7 C 0.0231(4) 0.3747(2) 0.6208(6) 0.0445(19) Uani 1 d . . . C8 C 0.0656(5) 0.2690(2) 0.7841(8) 0.045(3) Uani 1 d . . . C9 C 0.0168(5) 0.10280(19) 0.7739(8) 0.037(2) Uani 1 d . . . C10 C -0.0799(4) 0.0920(2) 0.7308(7) 0.054(2) Uani 1 d . . . H10 H -0.0619 0.0885 0.6384 0.067(9) Uiso 1 calc R . . C11 C -0.2020(5) 0.0864(3) 0.8255(9) 0.070(3) Uani 1 d . . . H11 H -0.2661 0.0780 0.7972 0.067(9) Uiso 1 calc R . . C12 C -0.2290(6) 0.0931(3) 0.9604(10) 0.077(4) Uani 1 d . . . H12 H -0.3118 0.0901 1.0232 0.067(9) Uiso 1 calc R . . C13 C -0.1350(7) 0.1044(3) 1.0052(8) 0.076(3) Uani 1 d . . . H13 H -0.1549 0.1091 1.0975 0.067(9) Uiso 1 calc R . . C14 C -0.0107(6) 0.1089(2) 0.9120(9) 0.054(3) Uani 1 d . . . H14 H 0.0531 0.1158 0.9416 0.067(9) Uiso 1 calc R . . C15 C 0.2111(4) 0.02043(19) 0.5952(6) 0.0427(18) Uani 1 d . . . C16 C 0.1233(5) -0.0294(2) 0.6481(7) 0.059(2) Uani 1 d . . . H16 H 0.0436 -0.0203 0.7122 0.080(8) Uiso 1 calc R . . C17 C 0.1543(6) -0.0933(2) 0.6053(8) 0.077(3) Uani 1 d . . . H17 H 0.0942 -0.1263 0.6397 0.080(8) Uiso 1 calc R . . C18 C 0.2710(6) -0.1081(3) 0.5142(8) 0.079(3) Uani 1 d . . . H18 H 0.2909 -0.1510 0.4873 0.080(8) Uiso 1 calc R . . C19 C 0.3591(6) -0.0596(3) 0.4622(8) 0.085(3) Uani 1 d . . . H19 H 0.4391 -0.0694 0.3996 0.080(8) Uiso 1 calc R . . C20 C 0.3293(5) 0.0040(2) 0.5024(7) 0.063(2) Uani 1 d . . . H20 H 0.3901 0.0367 0.4663 0.080(8) Uiso 1 calc R . . C21 C 0.2777(4) 0.1166(2) 0.7380(6) 0.0413(17) Uani 1 d . . . C22 C 0.2859(6) 0.0669(3) 0.8294(8) 0.058(2) Uani 1 d . . . H22 H 0.2430 0.0276 0.8398 0.063(7) Uiso 1 calc R . . C23 C 0.3563(7) 0.0755(3) 0.9041(8) 0.075(3) Uani 1 d . . . H23 H 0.3597 0.0421 0.9656 0.063(7) Uiso 1 calc R . . C24 C 0.4216(6) 0.1324(3) 0.8896(8) 0.072(2) Uani 1 d . . . H24 H 0.4698 0.1376 0.9402 0.063(7) Uiso 1 calc R . . C25 C 0.4156(5) 0.1814(3) 0.8007(8) 0.061(2) Uani 1 d . . . H25 H 0.4591 0.2205 0.7916 0.063(7) Uiso 1 calc R . . C26 C 0.3455(4) 0.1740(2) 0.7237(7) 0.049(2) Uani 1 d . . . H26 H 0.3439 0.2076 0.6618 0.063(7) Uiso 1 calc R . . C27 C 0.2400(4) 0.4208(2) 0.0660(6) 0.0347(18) Uani 1 d . . . C28 C 0.2488(4) 0.4893(2) 0.0583(6) 0.048(2) Uani 1 d . . . H28 H 0.2876 0.5099 0.1068 0.069(8) Uiso 1 calc R . . C29 C 0.2003(5) 0.5262(3) -0.0207(7) 0.058(2) Uani 1 d . . . H29 H 0.2049 0.5719 -0.0232 0.069(8) Uiso 1 calc R . . C30 C 0.1451(5) 0.4971(3) -0.0961(7) 0.057(2) Uani 1 d . . . H30 H 0.1141 0.5226 -0.1507 0.069(8) Uiso 1 calc R . . C31 C 0.1365(5) 0.4299(3) -0.0896(6) 0.056(2) Uani 1 d . . . H31 H 0.0993 0.4095 -0.1401 0.069(8) Uiso 1 calc R . . C32 C 0.1827(5) 0.3920(2) -0.0087(6) 0.048(2) Uani 1 d . . . H32 H 0.1751 0.3464 -0.0043 0.069(8) Uiso 1 calc R . . C33 C 0.4476(3) 0.33634(18) 0.0447(6) 0.0351(17) Uani 1 d . . . C34 C 0.4910(4) 0.2750(2) 0.0670(6) 0.0450(18) Uani 1 d . . . H34 H 0.4429 0.2485 0.1428 0.067(7) Uiso 1 calc R . . C35 C 0.6062(4) 0.2527(2) -0.0234(7) 0.056(2) Uani 1 d . . . H35 H 0.6360 0.2119 -0.0064 0.067(7) Uiso 1 calc R . . C36 C 0.6768(4) 0.2905(3) -0.1381(7) 0.065(2) Uani 1 d . . . H36 H 0.7539 0.2753 -0.1986 0.067(7) Uiso 1 calc R . . C37 C 0.6327(4) 0.3502(3) -0.1622(6) 0.064(2) Uani 1 d . . . H37 H 0.6797 0.3756 -0.2402 0.067(7) Uiso 1 calc R . . C38 C 0.5177(4) 0.3738(2) -0.0711(6) 0.0511(19) Uani 1 d . . . H38 H 0.4885 0.4147 -0.0886 0.067(7) Uiso 1 calc R . . C39 C 0.3511(3) 0.42897(18) 0.2603(5) 0.0314(16) Uani 1 d . . . C40 C 0.2588(4) 0.46503(19) 0.3593(6) 0.0424(18) Uani 1 d . . . H40 H 0.1747 0.4575 0.3778 0.049(6) Uiso 1 calc R . . C41 C 0.2894(4) 0.5110(2) 0.4293(6) 0.0502(19) Uani 1 d . . . H41 H 0.2264 0.5340 0.4955 0.049(6) Uiso 1 calc R . . C42 C 0.4139(5) 0.5235(2) 0.4019(6) 0.0522(19) Uani 1 d . . . H42 H 0.4352 0.5550 0.4490 0.049(6) Uiso 1 calc R . . C43 C 0.5059(4) 0.4886(2) 0.3040(7) 0.0497(18) Uani 1 d . . . H43 H 0.5898 0.4968 0.2849 0.049(6) Uiso 1 calc R . . C44 C 0.4753(4) 0.4418(2) 0.2340(6) 0.0419(17) Uani 1 d . . . H44 H 0.5386 0.4186 0.1685 0.049(6) Uiso 1 calc R . . O1 O 0.3999(2) 0.29814(13) 0.3692(4) 0.0392(11) Uani 1 d . . . O2 O 0.4959(3) 0.15201(18) 0.3415(5) 0.0812(16) Uani 1 d . . . O3 O 0.1823(4) 0.0792(2) 0.2733(5) 0.0830(17) Uani 1 d . . . O4 O -0.0477(3) 0.39447(17) 0.3328(4) 0.0624(14) Uani 1 d . . . O5 O 0.1368(4) 0.2097(2) 0.1055(5) 0.0750(17) Uani 1 d . . . O6 O 0.3415(3) 0.3746(2) 0.6297(5) 0.0812(17) Uani 1 d . . . O7 O -0.0400(4) 0.41960(18) 0.6388(5) 0.0785(16) Uani 1 d . . . O8 O 0.0250(5) 0.2565(2) 0.8980(6) 0.086(2) Uani 1 d . . . P1 P 0.17860(10) 0.10664(5) 0.64297(17) 0.0389(5) Uani 1 d . . . P2 P 0.30099(9) 0.36867(5) 0.17120(15) 0.0318(5) Uani 1 d . . . Se1 Se 0.00287(3) 0.227809(19) 0.52210(6) 0.0362(2) Uani 1 d . . . Ru1 Ru 0.21713(3) 0.180996(14) 0.45383(5) 0.03382(18) Uani 1 d . . . Ru2 Ru 0.15226(3) 0.293940(14) 0.32492(5) 0.03038(19) Uani 1 d . . . Ru3 Ru 0.13141(3) 0.300423(15) 0.59560(5) 0.03343(19) Uani 1 d . . . Cl2S Cl 0.6735(2) 0.29768(9) -0.5115(3) 0.1224(10) Uani 1 d . . . Cl1S Cl 0.8078(2) 0.27950(16) -0.7979(3) 0.1605(13) Uani 1 d . . . C1S C 0.6808(7) 0.3107(6) -0.6789(12) 0.149(5) Uani 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(2) 0.0367(19) 0.031(5) -0.003(2) -0.015(2) 0.0053(16) C2 0.051(3) 0.044(2) 0.048(6) 0.007(3) -0.021(3) 0.0061(19) C3 0.058(3) 0.045(3) 0.052(7) -0.006(3) -0.025(3) 0.005(2) C4 0.039(2) 0.050(2) 0.027(5) -0.001(2) -0.012(2) -0.0010(18) C5 0.053(3) 0.044(3) 0.062(7) -0.002(3) -0.025(3) -0.001(2) C6 0.048(3) 0.059(3) 0.036(6) -0.014(3) -0.012(3) -0.002(2) C7 0.051(2) 0.054(3) 0.032(6) -0.010(3) -0.019(3) 0.009(2) C8 0.068(3) 0.044(2) 0.027(8) -0.004(3) -0.023(3) -0.003(2) C9 0.060(3) 0.035(2) 0.020(7) 0.007(3) -0.020(3) -0.0043(18) C10 0.053(3) 0.050(3) 0.057(7) 0.008(3) -0.022(3) -0.004(2) C11 0.048(3) 0.060(3) 0.089(10) 0.014(4) -0.015(4) -0.001(2) C12 0.056(4) 0.062(3) 0.083(10) 0.014(4) 0.001(4) 0.005(3) C13 0.100(5) 0.065(3) 0.034(7) 0.007(3) 0.001(5) 0.002(3) C14 0.077(4) 0.051(3) 0.039(8) 0.007(3) -0.027(4) -0.007(2) C15 0.058(3) 0.034(2) 0.046(5) -0.002(2) -0.031(3) 0.0039(18) C16 0.068(3) 0.042(2) 0.076(7) -0.001(3) -0.037(3) -0.007(2) C17 0.091(4) 0.045(3) 0.112(8) -0.013(3) -0.059(5) -0.004(3) C18 0.105(5) 0.045(3) 0.109(8) -0.023(3) -0.064(5) 0.018(3) C19 0.079(4) 0.057(3) 0.112(8) -0.016(4) -0.030(4) 0.024(3) C20 0.067(3) 0.045(2) 0.074(6) 0.002(3) -0.025(3) 0.007(2) C21 0.055(3) 0.042(2) 0.034(5) -0.002(2) -0.025(3) -0.0015(18) C22 0.089(4) 0.056(3) 0.051(7) 0.007(3) -0.053(4) -0.006(3) C23 0.117(5) 0.071(4) 0.068(8) 0.014(4) -0.071(5) 0.005(3) C24 0.095(4) 0.077(4) 0.076(8) -0.008(4) -0.069(5) -0.002(3) C25 0.074(4) 0.053(3) 0.069(8) -0.008(3) -0.042(4) -0.005(2) C26 0.059(3) 0.045(2) 0.051(7) 0.000(3) -0.032(3) -0.001(2) C27 0.038(2) 0.049(2) 0.016(5) 0.003(2) -0.009(2) 0.0072(17) C28 0.042(2) 0.046(2) 0.053(6) 0.009(3) -0.018(3) 0.0032(18) C29 0.052(3) 0.055(3) 0.057(7) 0.019(3) -0.013(3) 0.010(2) C30 0.053(3) 0.078(4) 0.037(7) 0.013(3) -0.017(3) 0.021(3) C31 0.064(3) 0.083(4) 0.030(6) -0.010(3) -0.028(3) 0.022(3) C32 0.064(3) 0.057(3) 0.034(6) -0.005(3) -0.030(3) 0.014(2) C33 0.0342(19) 0.0369(19) 0.033(5) -0.004(2) -0.011(2) 0.0005(15) C34 0.050(2) 0.043(2) 0.038(5) -0.004(2) -0.013(3) 0.0087(18) C35 0.056(3) 0.056(3) 0.056(6) -0.017(3) -0.022(3) 0.023(2) C36 0.042(2) 0.069(3) 0.068(7) -0.019(3) -0.003(3) 0.013(2) C37 0.049(3) 0.071(3) 0.043(6) 0.003(3) 0.010(3) 0.006(2) C38 0.050(2) 0.048(2) 0.041(6) 0.001(3) -0.005(3) 0.0077(19) C39 0.039(2) 0.0341(19) 0.024(5) 0.001(2) -0.015(2) 0.0021(15) C40 0.040(2) 0.040(2) 0.042(5) -0.005(2) -0.011(2) 0.0001(16) C41 0.053(3) 0.041(2) 0.052(6) -0.011(3) -0.015(3) 0.0069(19) C42 0.065(3) 0.045(2) 0.051(6) -0.012(3) -0.027(3) -0.004(2) C43 0.047(2) 0.058(3) 0.052(5) -0.005(3) -0.027(3) -0.006(2) C44 0.037(2) 0.050(2) 0.037(5) -0.005(3) -0.012(2) 0.0022(17) O1 0.0312(14) 0.0487(16) 0.040(3) 0.0000(16) -0.0172(15) -0.0006(11) O2 0.0435(18) 0.077(2) 0.104(5) 0.013(2) -0.012(2) 0.0161(16) O3 0.122(4) 0.072(3) 0.073(5) -0.033(3) -0.054(3) 0.003(2) O4 0.0512(18) 0.074(2) 0.062(4) -0.001(2) -0.024(2) 0.0269(16) O5 0.121(3) 0.066(3) 0.061(5) -0.021(3) -0.058(3) 0.003(2) O6 0.060(2) 0.108(3) 0.078(5) -0.032(3) -0.026(2) -0.021(2) O7 0.087(3) 0.072(2) 0.075(5) -0.018(2) -0.031(3) 0.043(2) O8 0.149(4) 0.078(3) 0.023(6) 0.007(3) -0.025(4) -0.011(3) P1 0.0436(6) 0.0316(5) 0.0427(16) -0.0001(6) -0.0187(6) -0.0012(4) P2 0.0301(5) 0.0343(5) 0.0299(14) -0.0006(5) -0.0109(5) 0.0032(4) Se1 0.03088(19) 0.0389(2) 0.0370(6) 0.0007(2) -0.0115(2) -0.00361(15) Ru1 0.03506(16) 0.03162(15) 0.0347(5) -0.00145(17) -0.01391(18) 0.00252(11) Ru2 0.02847(14) 0.03400(15) 0.0297(5) -0.00140(17) -0.01269(17) 0.00097(11) Ru3 0.03503(16) 0.03515(16) 0.0295(5) -0.00374(17) -0.01190(18) 0.00178(12) Cl2S 0.1352(17) 0.0877(12) 0.124(3) -0.0127(13) -0.0291(16) 0.0098(11) Cl1S 0.1140(17) 0.237(3) 0.133(3) -0.073(2) -0.0436(17) 0.0038(18) C1S 0.069(4) 0.304(14) 0.082(10) 0.058(9) -0.047(5) 0.026(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.189(5) . ? C1 Ru2 2.164(5) . ? C1 Ru1 2.168(4) . ? C1 Ru3 2.204(5) . ? C2 O2 1.153(5) . ? C2 Ru1 1.878(4) . ? C3 O3 1.144(7) . ? C3 Ru1 1.899(7) . ? C4 O4 1.140(5) . ? C4 Ru2 1.899(4) . ? C5 O5 1.137(7) . ? C5 Ru2 1.906(7) . ? C6 O6 1.135(6) . ? C6 Ru3 1.913(5) . ? C7 O7 1.134(5) . ? C7 Ru3 1.906(4) . ? C8 O8 1.133(7) . ? C8 Ru3 1.926(8) . ? C9 C14 1.392(8) . ? C9 C10 1.398(8) . ? C9 P1 1.845(6) . ? C10 C11 1.380(7) . ? C11 C12 1.362(10) . ? C12 C13 1.382(10) . ? C13 C14 1.392(8) . ? C15 C16 1.383(6) . ? C15 C20 1.383(7) . ? C15 P1 1.842(4) . ? C16 C17 1.393(7) . ? C17 C18 1.357(8) . ? C18 C19 1.364(8) . ? C19 C20 1.379(7) . ? C21 C26 1.390(6) . ? C21 C22 1.395(8) . ? C21 P1 1.832(6) . ? C22 C23 1.370(8) . ? C23 C24 1.365(8) . ? C24 C25 1.360(8) . ? C25 C26 1.383(8) . ? C27 C32 1.382(7) . ? C27 C28 1.395(6) . ? C27 P2 1.833(5) . ? C28 C29 1.373(8) . ? C29 C30 1.375(8) . ? C30 C31 1.369(7) . ? C31 C32 1.381(7) . ? C33 C38 1.378(6) . ? C33 C34 1.380(6) . ? C33 P2 1.838(4) . ? C34 C35 1.386(6) . ? C35 C36 1.375(8) . ? C36 C37 1.358(7) . ? C37 C38 1.397(6) . ? C39 C44 1.384(5) . ? C39 C40 1.398(6) . ? C39 P2 1.829(5) . ? C40 C41 1.364(7) . ? C41 C42 1.383(6) . ? C42 C43 1.379(7) . ? C43 C44 1.376(7) . ? P1 Ru1 2.3567(18) . ? P2 Ru2 2.3633(15) . ? Se1 Ru2 2.4805(12) . ? Se1 Ru1 2.4822(11) . ? Se1 Ru3 2.4858(9) . ? Ru1 Ru2 2.8548(10) . ? Ru1 Ru3 2.8776(11) . ? Ru2 Ru3 2.8150(11) . ? Cl2S C1S 1.762(11) . ? Cl1S C1S 1.659(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 Ru2 132.9(4) . . ? O1 C1 Ru1 130.5(3) . . ? Ru2 C1 Ru1 82.45(16) . . ? O1 C1 Ru3 129.4(4) . . ? Ru2 C1 Ru3 80.26(13) . . ? Ru1 C1 Ru3 82.32(15) . . ? O2 C2 Ru1 177.2(5) . . ? O3 C3 Ru1 178.7(5) . . ? O4 C4 Ru2 179.3(5) . . ? O5 C5 Ru2 176.2(6) . . ? O6 C6 Ru3 177.6(4) . . ? O7 C7 Ru3 177.8(5) . . ? O8 C8 Ru3 173.5(5) . . ? C14 C9 C10 119.9(6) . . ? C14 C9 P1 122.4(5) . . ? C10 C9 P1 117.7(6) . . ? C11 C10 C9 119.8(7) . . ? C12 C11 C10 120.2(7) . . ? C11 C12 C13 120.9(7) . . ? C12 C13 C14 120.0(8) . . ? C9 C14 C13 119.1(7) . . ? C16 C15 C20 117.8(4) . . ? C16 C15 P1 123.4(4) . . ? C20 C15 P1 118.9(3) . . ? C15 C16 C17 120.0(5) . . ? C18 C17 C16 121.0(5) . . ? C17 C18 C19 119.7(5) . . ? C18 C19 C20 120.0(6) . . ? C19 C20 C15 121.5(5) . . ? C26 C21 C22 117.6(6) . . ? C26 C21 P1 121.5(4) . . ? C22 C21 P1 120.9(4) . . ? C23 C22 C21 120.7(5) . . ? C24 C23 C22 120.9(7) . . ? C25 C24 C23 119.5(7) . . ? C24 C25 C26 120.8(5) . . ? C25 C26 C21 120.5(6) . . ? C32 C27 C28 118.1(5) . . ? C32 C27 P2 119.6(4) . . ? C28 C27 P2 122.3(5) . . ? C29 C28 C27 120.1(6) . . ? C30 C29 C28 121.3(5) . . ? C29 C30 C31 118.9(6) . . ? C30 C31 C32 120.5(6) . . ? C27 C32 C31 121.0(5) . . ? C38 C33 C34 119.1(4) . . ? C38 C33 P2 120.6(3) . . ? C34 C33 P2 120.2(4) . . ? C33 C34 C35 120.1(5) . . ? C36 C35 C34 120.7(5) . . ? C37 C36 C35 119.3(4) . . ? C36 C37 C38 120.8(5) . . ? C33 C38 C37 120.0(4) . . ? C44 C39 C40 117.9(4) . . ? C44 C39 P2 123.8(3) . . ? C40 C39 P2 118.3(3) . . ? C41 C40 C39 121.4(4) . . ? C40 C41 C42 120.2(4) . . ? C43 C42 C41 119.1(5) . . ? C44 C43 C42 120.9(4) . . ? C43 C44 C39 120.5(4) . . ? C21 P1 C15 101.3(2) . . ? C21 P1 C9 105.0(3) . . ? C15 P1 C9 102.9(2) . . ? C21 P1 Ru1 115.71(16) . . ? C15 P1 Ru1 113.1(2) . . ? C9 P1 Ru1 117.0(2) . . ? C39 P2 C27 102.7(2) . . ? C39 P2 C33 104.78(19) . . ? C27 P2 C33 102.9(2) . . ? C39 P2 Ru2 111.93(16) . . ? C27 P2 Ru2 113.91(14) . . ? C33 P2 Ru2 118.97(13) . . ? Ru2 Se1 Ru1 70.24(3) . . ? Ru2 Se1 Ru3 69.06(3) . . ? Ru1 Se1 Ru3 70.79(3) . . ? C2 Ru1 C3 90.5(2) . . ? C2 Ru1 C1 79.49(17) . . ? C3 Ru1 C1 131.9(2) . . ? C2 Ru1 P1 90.84(17) . . ? C3 Ru1 P1 94.44(19) . . ? C1 Ru1 P1 132.19(16) . . ? C2 Ru1 Se1 168.87(13) . . ? C3 Ru1 Se1 94.80(15) . . ? C1 Ru1 Se1 89.71(10) . . ? P1 Ru1 Se1 98.47(4) . . ? C2 Ru1 Ru2 114.79(15) . . ? C3 Ru1 Ru2 97.28(18) . . ? C1 Ru1 Ru2 48.71(13) . . ? P1 Ru1 Ru2 151.56(3) . . ? Se1 Ru1 Ru2 54.85(3) . . ? C2 Ru1 Ru3 117.95(16) . . ? C3 Ru1 Ru3 147.95(15) . . ? C1 Ru1 Ru3 49.37(12) . . ? P1 Ru1 Ru3 99.21(4) . . ? Se1 Ru1 Ru3 54.66(3) . . ? Ru2 Ru1 Ru3 58.82(3) . . ? C4 Ru2 C5 97.7(2) . . ? C4 Ru2 C1 138.6(2) . . ? C5 Ru2 C1 122.93(19) . . ? C4 Ru2 P2 86.96(13) . . ? C5 Ru2 P2 93.94(17) . . ? C1 Ru2 P2 82.82(12) . . ? C4 Ru2 Se1 92.71(14) . . ? C5 Ru2 Se1 97.57(16) . . ? C1 Ru2 Se1 89.86(12) . . ? P2 Ru2 Se1 168.43(4) . . ? C4 Ru2 Ru3 98.92(18) . . ? C5 Ru2 Ru3 148.86(17) . . ? C1 Ru2 Ru3 50.49(13) . . ? P2 Ru2 Ru3 113.05(5) . . ? Se1 Ru2 Ru3 55.56(3) . . ? C4 Ru2 Ru1 147.32(15) . . ? C5 Ru2 Ru1 91.59(17) . . ? C1 Ru2 Ru1 48.84(10) . . ? P2 Ru2 Ru1 123.72(4) . . ? Se1 Ru2 Ru1 54.91(3) . . ? Ru3 Ru2 Ru1 60.99(3) . . ? C7 Ru3 C6 94.3(2) . . ? C7 Ru3 C8 96.3(2) . . ? C6 Ru3 C8 91.6(3) . . ? C7 Ru3 C1 125.7(2) . . ? C6 Ru3 C1 78.2(2) . . ? C8 Ru3 C1 137.07(19) . . ? C7 Ru3 Se1 95.19(16) . . ? C6 Ru3 Se1 166.79(15) . . ? C8 Ru3 Se1 96.46(19) . . ? C1 Ru3 Se1 88.81(13) . . ? C7 Ru3 Ru2 90.40(19) . . ? C6 Ru3 Ru2 115.39(18) . . ? C8 Ru3 Ru2 151.61(18) . . ? C1 Ru3 Ru2 49.25(14) . . ? Se1 Ru3 Ru2 55.38(3) . . ? C7 Ru3 Ru1 145.67(18) . . ? C6 Ru3 Ru1 113.50(14) . . ? C8 Ru3 Ru1 102.36(15) . . ? C1 Ru3 Ru1 48.31(10) . . ? Se1 Ru3 Ru1 54.55(3) . . ? Ru2 Ru3 Ru1 60.19(3) . . ? Cl1S C1S Cl2S 114.0(5) . . ? _diffrn_measured_fraction_theta_max 0.554 _diffrn_reflns_theta_full 28.08 _diffrn_measured_fraction_theta_full 0.554 _refine_diff_density_max 0.400 _refine_diff_density_min -0.497 _refine_diff_density_rms 0.073