Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Carty, Arthur' 'Scoles, Ludmila' 'Sterenberg, Brian T.' 'Udachin, Konstantin A.' _publ_contact_author_name 'Arthur Carty' _publ_contact_author_address ; Department of Chemistry Steacie Institute for Molecular Sciences, National Research Council Canada, Univ 100 Sussex Drive Ottawa Ontario K1A OR6 CANADA ; _publ_section_title ; Mixed nitrosyl/phosphinidene and nitrene/phosphinidene clusters of ruthenium ; data_ld37 _database_code_CSD 176891 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H44 N3 O14 P3 Ru5' _chemical_formula_weight 1569.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.0845(7) _cell_length_b 16.4630(10) _cell_length_c 16.7626(10) _cell_angle_alpha 101.7430(10) _cell_angle_beta 102.5560(10) _cell_angle_gamma 97.3690(10) _cell_volume 2875.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.813 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1544 _exptl_absorpt_coefficient_mu 1.433 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34264 _diffrn_reflns_av_R_equivalents 0.0178 _diffrn_reflns_av_sigmaI/netI 0.0190 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 28.72 _reflns_number_total 14739 _reflns_number_gt 12865 _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+9.1141P] 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 14739 _refine_ls_number_parameters 721 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0421 _refine_ls_R_factor_gt 0.0351 _refine_ls_wR_factor_ref 0.0855 _refine_ls_wR_factor_gt 0.0811 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru -0.06195(2) 0.806435(15) 0.129181(15) 0.02245(5) Uani 1 1 d . . . Ru2 Ru -0.08683(2) 0.633779(15) 0.136198(15) 0.02187(5) Uani 1 1 d . . . Ru3 Ru 0.11231(3) 0.682170(17) 0.289289(16) 0.02779(6) Uani 1 1 d . . . Ru4 Ru 0.13730(3) 0.846290(18) 0.282717(17) 0.03095(6) Uani 1 1 d . . . Ru5 Ru -0.10281(3) 0.758354(17) 0.277047(16) 0.02699(6) Uani 1 1 d . . . P1 P 0.10080(7) 0.73100(5) 0.16105(5) 0.02110(14) Uani 1 1 d . . . P2 P 0.36936(8) 0.24611(5) 0.37352(5) 0.02392(15) Uani 1 1 d . . . P3 P 0.46015(8) 0.17939(5) 0.22411(5) 0.02368(15) Uani 1 1 d . . . O1 O -0.0126(3) 0.99701(17) 0.19076(17) 0.0408(6) Uani 1 1 d . . . O2 O -0.0599(3) 0.8142(2) -0.04955(16) 0.0446(7) Uani 1 1 d . . . O3 O -0.3466(2) 0.7809(2) 0.0698(2) 0.0521(8) Uani 1 1 d . . . O4 O -0.0770(3) 0.46935(17) 0.19056(18) 0.0424(6) Uani 1 1 d . . . O5 O -0.0646(3) 0.56745(19) -0.04147(17) 0.0440(6) Uani 1 1 d . . . O6 O -0.3733(2) 0.59967(18) 0.08150(18) 0.0406(6) Uani 1 1 d . . . O7 O 0.3053(4) 0.5691(3) 0.3042(3) 0.0755(12) Uani 1 1 d . . . O8 O -0.0181(3) 0.5841(2) 0.3909(2) 0.0581(8) Uani 1 1 d . . . O9 O 0.2724(3) 0.80868(19) 0.44190(16) 0.0461(7) Uani 1 1 d . . . O10 O 0.0745(3) 0.9986(2) 0.3909(2) 0.0647(10) Uani 1 1 d . . . O11 O 0.3796(3) 0.94495(19) 0.27105(19) 0.0476(7) Uani 1 1 d . . . O12 O -0.2644(4) 0.8934(2) 0.2662(3) 0.0718(12) Uani 1 1 d . . . O13 O -0.0207(4) 0.8198(3) 0.46713(19) 0.0675(10) Uani 1 1 d . . . O14 O -0.3057(3) 0.62471(18) 0.2933(2) 0.0482(7) Uani 1 1 d . . . N1 N 0.3790(3) 0.18280(17) 0.29129(16) 0.0273(5) Uani 1 1 d . . . C1 C -0.0215(3) 0.9258(2) 0.1751(2) 0.0345(7) Uani 1 1 d . . . C2 C -0.0548(3) 0.8109(2) 0.0185(2) 0.0292(6) Uani 1 1 d . . . C3 C -0.2407(3) 0.7901(2) 0.0942(3) 0.0357(8) Uani 1 1 d . . . C4 C -0.0742(3) 0.5337(2) 0.1746(2) 0.0309(7) Uani 1 1 d . . . C5 C -0.0714(3) 0.5906(2) 0.0261(2) 0.0288(6) Uani 1 1 d . . . C6 C -0.2668(3) 0.6145(2) 0.1042(2) 0.0295(6) Uani 1 1 d . . . C7 C 0.2356(4) 0.6141(3) 0.2959(2) 0.0414(9) Uani 1 1 d . . . C8 C 0.0293(4) 0.6228(3) 0.3525(2) 0.0418(9) Uani 1 1 d . . . N9 N 0.2066(3) 0.7872(2) 0.37211(19) 0.0376(7) Uani 1 1 d . . . C10 C 0.0993(4) 0.9416(2) 0.3510(2) 0.0377(8) Uani 1 1 d . . . C11 C 0.2878(3) 0.9068(2) 0.2740(2) 0.0327(7) Uani 1 1 d . . . C12 C -0.2033(4) 0.8423(3) 0.2672(3) 0.0440(9) Uani 1 1 d . . . C13 C -0.0479(4) 0.7972(3) 0.3955(2) 0.0433(9) Uani 1 1 d . . . C14 C -0.2299(4) 0.6722(2) 0.2823(2) 0.0340(7) Uani 1 1 d . . . N15 N 0.2072(2) 0.71706(17) 0.10376(16) 0.0244(5) Uani 1 1 d . . . C16 C 0.2358(3) 0.7791(2) 0.0545(2) 0.0311(7) Uani 1 1 d . . . H16 H 0.1875 0.8250 0.0687 0.037 Uiso 1 1 calc R . . C17 C 0.1884(4) 0.7431(3) -0.0409(2) 0.0458(10) Uani 1 1 d . . . H17A H 0.2496 0.7119 -0.0614 0.055 Uiso 1 1 calc R . . H17B H 0.1779 0.7894 -0.0690 0.055 Uiso 1 1 calc R . . H17C H 0.1076 0.7051 -0.0535 0.055 Uiso 1 1 calc R . . C18 C 0.3736(4) 0.8221(3) 0.0769(3) 0.0475(10) Uani 1 1 d . . . H18A H 0.4036 0.8432 0.1380 0.057 Uiso 1 1 calc R . . H18B H 0.3813 0.8692 0.0498 0.057 Uiso 1 1 calc R . . H18C H 0.4240 0.7813 0.0571 0.057 Uiso 1 1 calc R . . C19 C 0.2806(3) 0.6494(2) 0.1143(2) 0.0280(6) Uani 1 1 d . . . H19 H 0.2293 0.6080 0.1355 0.034 Uiso 1 1 calc R . . C20 C 0.3019(4) 0.6001(2) 0.0324(2) 0.0366(8) Uani 1 1 d . . . H20A H 0.2213 0.5806 -0.0098 0.044 Uiso 1 1 calc R . . H20B H 0.3396 0.5513 0.0427 0.044 Uiso 1 1 calc R . . H20C H 0.3586 0.6367 0.0117 0.044 Uiso 1 1 calc R . . C21 C 0.4052(3) 0.6808(3) 0.1816(2) 0.0403(8) Uani 1 1 d . . . H21A H 0.4656 0.7123 0.1591 0.048 Uiso 1 1 calc R . . H21B H 0.4385 0.6325 0.1976 0.048 Uiso 1 1 calc R . . H21C H 0.3910 0.7177 0.2312 0.048 Uiso 1 1 calc R . . C22 C 0.3833(3) 0.1927(2) 0.45754(19) 0.0267(6) Uani 1 1 d . . . C23 C 0.4096(3) 0.2361(2) 0.5418(2) 0.0331(7) Uani 1 1 d . . . H23 H 0.4235 0.2960 0.5566 0.040 Uiso 1 1 calc R . . C24 C 0.4155(4) 0.1911(3) 0.6038(2) 0.0395(8) Uani 1 1 d . . . H24 H 0.4317 0.2205 0.6611 0.047 Uiso 1 1 calc R . . C25 C 0.3979(4) 0.1044(3) 0.5829(2) 0.0403(8) Uani 1 1 d . . . H25 H 0.4032 0.0742 0.6258 0.048 Uiso 1 1 calc R . . C26 C 0.3727(4) 0.0611(3) 0.4997(3) 0.0410(8) Uani 1 1 d . . . H26 H 0.3607 0.0013 0.4854 0.049 Uiso 1 1 calc R . . C27 C 0.3648(4) 0.1052(2) 0.4368(2) 0.0339(7) Uani 1 1 d . . . H27 H 0.3468 0.0754 0.3795 0.041 Uiso 1 1 calc R . . C28 C 0.2190(3) 0.2790(2) 0.3555(2) 0.0280(6) Uani 1 1 d . . . C29 C 0.1639(4) 0.2878(3) 0.2758(2) 0.0471(10) Uani 1 1 d . . . H29 H 0.2004 0.2700 0.2304 0.057 Uiso 1 1 calc R . . C30 C 0.0562(4) 0.3226(3) 0.2621(3) 0.0551(12) Uani 1 1 d . . . H30 H 0.0201 0.3297 0.2076 0.066 Uiso 1 1 calc R . . C31 C 0.0013(4) 0.3469(3) 0.3269(3) 0.0482(10) Uani 1 1 d . . . H31 H -0.0716 0.3719 0.3177 0.058 Uiso 1 1 calc R . . C32 C 0.0519(4) 0.3349(3) 0.4050(3) 0.0533(11) Uani 1 1 d . . . H32 H 0.0118 0.3496 0.4492 0.064 Uiso 1 1 calc R . . C33 C 0.1613(4) 0.3015(3) 0.4200(2) 0.0413(9) Uani 1 1 d . . . H33 H 0.1965 0.2941 0.4744 0.050 Uiso 1 1 calc R . . C34 C 0.4868(3) 0.3408(2) 0.4075(2) 0.0279(6) Uani 1 1 d . . . C35 C 0.6089(4) 0.3373(2) 0.4492(2) 0.0378(8) Uani 1 1 d . . . H35 H 0.6273 0.2873 0.4655 0.045 Uiso 1 1 calc R . . C36 C 0.7032(4) 0.4073(3) 0.4668(3) 0.0502(10) Uani 1 1 d . . . H36 H 0.7863 0.4053 0.4955 0.060 Uiso 1 1 calc R . . C37 C 0.6769(4) 0.4800(3) 0.4427(3) 0.0514(11) Uani 1 1 d . . . H37 H 0.7421 0.5274 0.4543 0.062 Uiso 1 1 calc R . . C38 C 0.5565(4) 0.4836(2) 0.4018(3) 0.0452(9) Uani 1 1 d . . . H38 H 0.5389 0.5336 0.3854 0.054 Uiso 1 1 calc R . . C39 C 0.4605(4) 0.4148(2) 0.3844(2) 0.0344(7) Uani 1 1 d . . . H39 H 0.3773 0.4179 0.3569 0.041 Uiso 1 1 calc R . . C40 C 0.4893(3) 0.2771(2) 0.1930(2) 0.0278(6) Uani 1 1 d . . . C41 C 0.6014(4) 0.3344(2) 0.2269(2) 0.0359(7) Uani 1 1 d . . . H41 H 0.6697 0.3201 0.2633 0.043 Uiso 1 1 calc R . . C42 C 0.6130(4) 0.4127(3) 0.2074(3) 0.0493(10) Uani 1 1 d . . . H42 H 0.6899 0.4517 0.2301 0.059 Uiso 1 1 calc R . . C43 C 0.5149(5) 0.4339(3) 0.1559(3) 0.0530(11) Uani 1 1 d . . . H43 H 0.5238 0.4878 0.1435 0.064 Uiso 1 1 calc R . . C44 C 0.4027(5) 0.3778(3) 0.1218(3) 0.0506(10) Uani 1 1 d . . . H44 H 0.3346 0.3931 0.0863 0.061 Uiso 1 1 calc R . . C45 C 0.3899(4) 0.2990(2) 0.1396(2) 0.0382(8) Uani 1 1 d . . . H45 H 0.3135 0.2598 0.1155 0.046 Uiso 1 1 calc R . . C47 C 0.6373(4) 0.1250(2) 0.3352(2) 0.0342(7) Uani 1 1 d . . . H47 H 0.5755 0.1208 0.3663 0.041 Uiso 1 1 calc R . . C48 C 0.7549(4) 0.1057(3) 0.3647(2) 0.0422(9) Uani 1 1 d . . . H48 H 0.7734 0.0882 0.4159 0.051 Uiso 1 1 calc R . . C49 C 0.8447(4) 0.1119(3) 0.3198(3) 0.0425(9) Uani 1 1 d . . . H49 H 0.9250 0.0990 0.3405 0.051 Uiso 1 1 calc R . . C50 C 0.8184(4) 0.1366(3) 0.2449(3) 0.0411(8) Uani 1 1 d . . . H50 H 0.8807 0.1405 0.2142 0.049 Uiso 1 1 calc R . . C51 C 0.7021(3) 0.1558(2) 0.2146(2) 0.0352(7) Uani 1 1 d . . . H51 H 0.6843 0.1726 0.1629 0.042 Uiso 1 1 calc R . . C52 C 0.6103(3) 0.1507(2) 0.2599(2) 0.0280(6) Uani 1 1 d . . . C53 C 0.3689(3) 0.10295(19) 0.13044(19) 0.0257(6) Uani 1 1 d . . . C54 C 0.2536(3) 0.0590(2) 0.1298(2) 0.0318(7) Uani 1 1 d . . . H54 H 0.2245 0.0665 0.1797 0.038 Uiso 1 1 calc R . . C55 C 0.1805(4) 0.0039(2) 0.0561(2) 0.0394(8) Uani 1 1 d . . . H55 H 0.1008 -0.0258 0.0554 0.047 Uiso 1 1 calc R . . C56 C 0.2228(4) -0.0079(2) -0.0162(2) 0.0388(8) Uani 1 1 d . . . H56 H 0.1723 -0.0459 -0.0663 0.047 Uiso 1 1 calc R . . C57 C 0.3378(4) 0.0350(2) -0.0160(2) 0.0414(9) Uani 1 1 d . . . H57 H 0.3669 0.0264 -0.0658 0.050 Uiso 1 1 calc R . . C58 C 0.4113(4) 0.0910(2) 0.0571(2) 0.0377(8) Uani 1 1 d . . . H58 H 0.4905 0.1211 0.0572 0.045 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01982(11) 0.02466(12) 0.02609(12) 0.00882(9) 0.00788(9) 0.00758(9) Ru2 0.02155(11) 0.02182(11) 0.02299(11) 0.00424(9) 0.00802(9) 0.00421(8) Ru3 0.03102(13) 0.03172(13) 0.02319(12) 0.01027(10) 0.00634(10) 0.00971(10) Ru4 0.03080(14) 0.02924(13) 0.02935(13) -0.00085(10) 0.01041(10) 0.00063(10) Ru5 0.02933(13) 0.02789(13) 0.02624(12) 0.00415(9) 0.01389(10) 0.00600(10) P1 0.0193(3) 0.0233(3) 0.0215(3) 0.0050(3) 0.0058(3) 0.0060(3) P2 0.0276(4) 0.0237(4) 0.0202(3) 0.0045(3) 0.0070(3) 0.0033(3) P3 0.0279(4) 0.0234(4) 0.0201(3) 0.0052(3) 0.0076(3) 0.0029(3) O1 0.0497(16) 0.0321(14) 0.0401(14) 0.0053(11) 0.0107(12) 0.0116(12) O2 0.0452(16) 0.0624(19) 0.0291(13) 0.0142(12) 0.0094(11) 0.0150(14) O3 0.0234(13) 0.0615(19) 0.077(2) 0.0297(17) 0.0098(13) 0.0114(12) O4 0.0526(17) 0.0317(13) 0.0446(15) 0.0150(11) 0.0095(13) 0.0088(12) O5 0.0519(17) 0.0497(16) 0.0310(13) 0.0027(12) 0.0173(12) 0.0099(13) O6 0.0255(12) 0.0498(16) 0.0487(16) 0.0161(13) 0.0100(11) 0.0061(11) O7 0.082(3) 0.090(3) 0.087(3) 0.050(2) 0.036(2) 0.061(2) O8 0.066(2) 0.070(2) 0.0453(17) 0.0295(16) 0.0198(15) 0.0033(17) O9 0.0513(17) 0.0530(17) 0.0283(13) 0.0072(12) -0.0009(12) 0.0114(14) O10 0.059(2) 0.053(2) 0.072(2) -0.0145(17) 0.0183(17) 0.0170(16) O11 0.0365(15) 0.0477(17) 0.0535(17) 0.0081(13) 0.0112(13) -0.0041(12) O12 0.096(3) 0.067(2) 0.097(3) 0.046(2) 0.071(2) 0.053(2) O13 0.074(2) 0.089(3) 0.0305(15) 0.0003(16) 0.0170(15) -0.004(2) O14 0.0517(17) 0.0398(15) 0.0565(18) 0.0126(13) 0.0244(14) 0.0004(13) N1 0.0320(14) 0.0267(13) 0.0227(12) 0.0034(10) 0.0100(10) 0.0018(11) C1 0.0329(17) 0.0332(18) 0.0374(18) 0.0007(14) 0.0180(14) 0.0024(14) C2 0.0259(15) 0.0309(16) 0.0319(16) 0.0073(13) 0.0084(12) 0.0071(12) C3 0.0264(16) 0.0359(18) 0.052(2) 0.0189(16) 0.0146(15) 0.0091(14) C4 0.0319(16) 0.0332(17) 0.0291(16) 0.0074(13) 0.0095(13) 0.0087(13) C5 0.0264(15) 0.0284(16) 0.0315(16) 0.0045(13) 0.0101(12) 0.0046(12) C6 0.0305(16) 0.0298(16) 0.0322(16) 0.0098(13) 0.0126(13) 0.0072(13) C7 0.048(2) 0.048(2) 0.0380(19) 0.0195(17) 0.0138(17) 0.0235(18) C8 0.046(2) 0.050(2) 0.0281(17) 0.0127(16) 0.0062(15) 0.0052(18) N9 0.0369(16) 0.0466(18) 0.0297(15) 0.0093(13) 0.0064(12) 0.0120(14) C10 0.0348(18) 0.0359(19) 0.0366(18) -0.0028(15) 0.0057(15) 0.0091(15) C11 0.0335(17) 0.0306(17) 0.0305(16) 0.0035(13) 0.0064(13) 0.0021(14) C12 0.054(2) 0.042(2) 0.054(2) 0.0211(18) 0.036(2) 0.0191(18) C13 0.043(2) 0.049(2) 0.0356(19) 0.0043(17) 0.0161(16) -0.0008(17) C14 0.0380(18) 0.0309(17) 0.0347(17) 0.0050(14) 0.0148(15) 0.0065(14) N15 0.0208(12) 0.0286(13) 0.0273(13) 0.0079(10) 0.0097(10) 0.0086(10) C16 0.0279(16) 0.0350(17) 0.0390(18) 0.0151(14) 0.0184(14) 0.0097(13) C17 0.054(2) 0.061(3) 0.0352(19) 0.0214(18) 0.0223(18) 0.023(2) C18 0.0328(19) 0.045(2) 0.072(3) 0.018(2) 0.0262(19) 0.0045(16) C19 0.0254(15) 0.0310(16) 0.0282(15) 0.0041(12) 0.0068(12) 0.0112(12) C20 0.0370(18) 0.0369(19) 0.0353(18) -0.0002(14) 0.0117(15) 0.0144(15) C21 0.0272(17) 0.054(2) 0.0362(18) 0.0049(16) 0.0018(14) 0.0166(16) C22 0.0289(15) 0.0298(15) 0.0219(14) 0.0070(12) 0.0074(12) 0.0037(12) C23 0.0375(18) 0.0351(18) 0.0243(15) 0.0053(13) 0.0061(13) 0.0036(14) C24 0.0391(19) 0.054(2) 0.0226(15) 0.0095(15) 0.0040(14) 0.0040(17) C25 0.041(2) 0.053(2) 0.0351(18) 0.0231(17) 0.0126(15) 0.0102(17) C26 0.050(2) 0.0371(19) 0.044(2) 0.0190(16) 0.0178(17) 0.0103(17) C27 0.045(2) 0.0293(17) 0.0285(16) 0.0073(13) 0.0125(14) 0.0047(14) C28 0.0257(15) 0.0292(16) 0.0286(15) 0.0054(12) 0.0074(12) 0.0039(12) C29 0.045(2) 0.070(3) 0.0315(19) 0.0150(18) 0.0101(16) 0.024(2) C30 0.048(2) 0.078(3) 0.041(2) 0.018(2) 0.0044(19) 0.026(2) C31 0.0334(19) 0.055(3) 0.056(3) 0.010(2) 0.0059(18) 0.0178(18) C32 0.042(2) 0.076(3) 0.046(2) 0.008(2) 0.0180(19) 0.024(2) C33 0.038(2) 0.059(2) 0.0299(17) 0.0112(17) 0.0110(15) 0.0164(18) C34 0.0308(16) 0.0273(15) 0.0239(14) 0.0033(12) 0.0075(12) 0.0024(12) C35 0.0339(18) 0.0377(19) 0.0369(18) 0.0090(15) 0.0015(15) 0.0011(15) C36 0.035(2) 0.056(3) 0.049(2) 0.010(2) -0.0004(17) -0.0062(18) C37 0.053(3) 0.037(2) 0.054(3) 0.0019(18) 0.012(2) -0.0123(18) C38 0.055(2) 0.0275(18) 0.052(2) 0.0065(16) 0.0172(19) 0.0008(17) C39 0.0390(19) 0.0281(16) 0.0365(18) 0.0073(14) 0.0098(15) 0.0073(14) C40 0.0331(16) 0.0262(15) 0.0258(14) 0.0071(12) 0.0120(12) 0.0023(12) C41 0.0341(18) 0.0322(17) 0.0422(19) 0.0070(15) 0.0155(15) 0.0016(14) C42 0.053(2) 0.0319(19) 0.067(3) 0.0108(19) 0.030(2) -0.0014(17) C43 0.072(3) 0.033(2) 0.068(3) 0.026(2) 0.034(2) 0.010(2) C44 0.065(3) 0.045(2) 0.051(2) 0.028(2) 0.014(2) 0.014(2) C45 0.045(2) 0.0363(19) 0.0348(18) 0.0159(15) 0.0073(15) 0.0044(16) C47 0.0382(18) 0.0360(18) 0.0305(17) 0.0107(14) 0.0095(14) 0.0083(15) C48 0.047(2) 0.045(2) 0.0337(18) 0.0116(16) 0.0026(16) 0.0143(17) C49 0.038(2) 0.043(2) 0.042(2) 0.0026(16) 0.0020(16) 0.0180(16) C50 0.0356(19) 0.046(2) 0.043(2) 0.0036(17) 0.0145(16) 0.0136(16) C51 0.0368(18) 0.0405(19) 0.0314(17) 0.0085(14) 0.0130(14) 0.0107(15) C52 0.0300(16) 0.0254(15) 0.0275(15) 0.0039(12) 0.0067(12) 0.0055(12) C53 0.0311(16) 0.0238(14) 0.0219(14) 0.0056(11) 0.0063(12) 0.0046(12) C54 0.0355(17) 0.0307(16) 0.0266(15) 0.0048(13) 0.0071(13) 0.0011(13) C55 0.041(2) 0.0336(18) 0.0349(18) 0.0053(15) -0.0011(15) -0.0024(15) C56 0.053(2) 0.0300(17) 0.0265(16) 0.0025(13) -0.0018(15) 0.0085(16) C57 0.061(3) 0.0378(19) 0.0234(16) 0.0012(14) 0.0113(16) 0.0108(18) C58 0.044(2) 0.041(2) 0.0269(16) 0.0037(14) 0.0139(15) 0.0010(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C2 1.889(3) . ? Ru1 C3 1.907(4) . ? Ru1 C1 1.914(4) . ? Ru1 P1 2.3469(8) . ? Ru1 Ru2 2.8493(4) . ? Ru1 Ru5 2.8583(4) . ? Ru1 Ru4 2.8986(4) . ? Ru2 C5 1.891(3) . ? Ru2 C4 1.898(3) . ? Ru2 C6 1.916(3) . ? Ru2 P1 2.3576(8) . ? Ru2 Ru5 2.8489(4) . ? Ru2 Ru3 2.8890(4) . ? Ru3 C7 1.874(4) . ? Ru3 C8 1.882(4) . ? Ru3 N9 1.984(3) . ? Ru3 P1 2.4277(8) . ? Ru3 Ru4 2.7077(4) . ? Ru3 Ru5 2.8214(4) . ? Ru4 C11 1.880(4) . ? Ru4 C10 1.897(4) . ? Ru4 N9 2.016(3) . ? Ru4 P1 2.4071(8) . ? Ru4 Ru5 2.8345(4) . ? Ru5 C13 1.893(4) . ? Ru5 C12 1.894(4) . ? Ru5 C14 1.896(4) . ? P1 N15 1.684(3) . ? P2 N1 1.583(3) . ? P2 C22 1.796(3) . ? P2 C28 1.801(3) . ? P2 C34 1.801(3) . ? P3 N1 1.583(3) . ? P3 C52 1.799(3) . ? P3 C40 1.802(3) . ? P3 C53 1.803(3) . ? O1 C1 1.135(4) . ? O2 C2 1.143(4) . ? O3 C3 1.135(4) . ? O4 C4 1.142(4) . ? O5 C5 1.141(4) . ? O6 C6 1.137(4) . ? O7 C7 1.144(5) . ? O8 C8 1.150(5) . ? O9 N9 1.192(4) . ? O10 C10 1.138(5) . ? O11 C11 1.142(4) . ? O12 C12 1.145(5) . ? O13 C13 1.141(5) . ? O14 C14 1.144(4) . ? N15 C19 1.479(4) . ? N15 C16 1.483(4) . ? C16 C18 1.529(5) . ? C16 C17 1.535(5) . ? C19 C20 1.529(4) . ? C19 C21 1.532(5) . ? C22 C27 1.388(5) . ? C22 C23 1.395(4) . ? C23 C24 1.389(5) . ? C24 C25 1.377(6) . ? C25 C26 1.380(6) . ? C26 C27 1.391(5) . ? C28 C33 1.383(5) . ? C28 C29 1.387(5) . ? C29 C30 1.385(6) . ? C30 C31 1.373(6) . ? C31 C32 1.371(6) . ? C32 C33 1.390(6) . ? C34 C35 1.395(5) . ? C34 C39 1.397(5) . ? C35 C36 1.389(5) . ? C36 C37 1.384(7) . ? C37 C38 1.377(7) . ? C38 C39 1.386(5) . ? C40 C41 1.389(5) . ? C40 C45 1.396(5) . ? C41 C42 1.390(5) . ? C42 C43 1.365(7) . ? C43 C44 1.381(7) . ? C44 C45 1.386(5) . ? C47 C48 1.391(5) . ? C47 C52 1.396(5) . ? C48 C49 1.377(6) . ? C49 C50 1.381(6) . ? C50 C51 1.381(5) . ? C51 C52 1.399(5) . ? C53 C54 1.383(5) . ? C53 C58 1.396(4) . ? C54 C55 1.388(5) . ? C55 C56 1.378(6) . ? C56 C57 1.375(6) . ? C57 C58 1.388(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Ru1 C3 89.21(15) . . ? C2 Ru1 C1 95.94(15) . . ? C3 Ru1 C1 100.85(16) . . ? C2 Ru1 P1 99.10(10) . . ? C3 Ru1 P1 140.78(11) . . ? C1 Ru1 P1 116.10(12) . . ? C2 Ru1 Ru2 107.33(10) . . ? C3 Ru1 Ru2 87.98(11) . . ? C1 Ru1 Ru2 155.26(12) . . ? P1 Ru1 Ru2 52.90(2) . . ? C2 Ru1 Ru5 166.00(10) . . ? C3 Ru1 Ru5 84.82(11) . . ? C1 Ru1 Ru5 97.62(11) . . ? P1 Ru1 Ru5 78.00(2) . . ? Ru2 Ru1 Ru5 59.885(8) . . ? C2 Ru1 Ru4 130.03(10) . . ? C3 Ru1 Ru4 139.59(12) . . ? C1 Ru1 Ru4 69.82(12) . . ? P1 Ru1 Ru4 53.38(2) . . ? Ru2 Ru1 Ru4 88.417(10) . . ? Ru5 Ru1 Ru4 58.987(10) . . ? C5 Ru2 C4 96.99(14) . . ? C5 Ru2 C6 94.40(14) . . ? C4 Ru2 C6 95.64(14) . . ? C5 Ru2 P1 88.93(10) . . ? C4 Ru2 P1 117.16(11) . . ? C6 Ru2 P1 146.40(10) . . ? C5 Ru2 Ru5 156.88(10) . . ? C4 Ru2 Ru5 105.92(10) . . ? C6 Ru2 Ru5 86.50(10) . . ? P1 Ru2 Ru5 78.03(2) . . ? C5 Ru2 Ru1 96.71(10) . . ? C4 Ru2 Ru1 162.65(10) . . ? C6 Ru2 Ru1 93.88(10) . . ? P1 Ru2 Ru1 52.553(19) . . ? Ru5 Ru2 Ru1 60.215(9) . . ? C5 Ru2 Ru3 126.91(10) . . ? C4 Ru2 Ru3 74.46(11) . . ? C6 Ru2 Ru3 138.02(10) . . ? P1 Ru2 Ru3 53.98(2) . . ? Ru5 Ru2 Ru3 58.902(9) . . ? Ru1 Ru2 Ru3 88.779(10) . . ? C7 Ru3 C8 90.56(18) . . ? C7 Ru3 N9 100.35(17) . . ? C8 Ru3 N9 104.03(15) . . ? C7 Ru3 P1 107.12(12) . . ? C8 Ru3 P1 147.89(12) . . ? N9 Ru3 P1 98.97(9) . . ? C7 Ru3 Ru4 128.43(14) . . ? C8 Ru3 Ru4 131.12(13) . . ? N9 Ru3 Ru4 47.91(9) . . ? P1 Ru3 Ru4 55.58(2) . . ? C7 Ru3 Ru5 169.90(14) . . ? C8 Ru3 Ru5 81.37(13) . . ? N9 Ru3 Ru5 87.57(9) . . ? P1 Ru3 Ru5 77.502(19) . . ? Ru4 Ru3 Ru5 61.640(10) . . ? C7 Ru3 Ru2 115.58(13) . . ? C8 Ru3 Ru2 96.59(12) . . ? N9 Ru3 Ru2 138.19(9) . . ? P1 Ru3 Ru2 51.763(19) . . ? Ru4 Ru3 Ru2 91.414(11) . . ? Ru5 Ru3 Ru2 59.839(9) . . ? C11 Ru4 C10 93.25(16) . . ? C11 Ru4 N9 99.84(15) . . ? C10 Ru4 N9 99.77(15) . . ? C11 Ru4 P1 99.25(11) . . ? C10 Ru4 P1 155.52(12) . . ? N9 Ru4 P1 98.73(9) . . ? C11 Ru4 Ru3 122.13(11) . . ? C10 Ru4 Ru3 131.67(13) . . ? N9 Ru4 Ru3 46.91(10) . . ? P1 Ru4 Ru3 56.30(2) . . ? C11 Ru4 Ru5 173.23(11) . . ? C10 Ru4 Ru5 87.66(12) . . ? N9 Ru4 Ru5 86.60(10) . . ? P1 Ru4 Ru5 77.56(2) . . ? Ru3 Ru4 Ru5 61.154(10) . . ? C11 Ru4 Ru1 113.53(11) . . ? C10 Ru4 Ru1 104.16(11) . . ? N9 Ru4 Ru1 137.15(10) . . ? P1 Ru4 Ru1 51.494(19) . . ? Ru3 Ru4 Ru1 91.389(11) . . ? Ru5 Ru4 Ru1 59.798(10) . . ? C13 Ru5 C12 92.75(19) . . ? C13 Ru5 C14 93.27(16) . . ? C12 Ru5 C14 97.36(17) . . ? C13 Ru5 Ru3 85.89(14) . . ? C12 Ru5 Ru3 159.06(13) . . ? C14 Ru5 Ru3 103.58(11) . . ? C13 Ru5 Ru4 83.11(12) . . ? C12 Ru5 Ru4 101.87(13) . . ? C14 Ru5 Ru4 160.57(11) . . ? Ru3 Ru5 Ru4 57.206(11) . . ? C13 Ru5 Ru2 144.24(14) . . ? C12 Ru5 Ru2 122.99(14) . . ? C14 Ru5 Ru2 82.10(10) . . ? Ru3 Ru5 Ru2 61.259(9) . . ? Ru4 Ru5 Ru2 89.694(10) . . ? C13 Ru5 Ru1 139.37(13) . . ? C12 Ru5 Ru1 77.51(11) . . ? C14 Ru5 Ru1 126.85(11) . . ? Ru3 Ru5 Ru1 89.942(10) . . ? Ru4 Ru5 Ru1 61.215(9) . . ? Ru2 Ru5 Ru1 59.900(9) . . ? N15 P1 Ru1 123.16(10) . . ? N15 P1 Ru2 123.01(10) . . ? Ru1 P1 Ru2 74.55(2) . . ? N15 P1 Ru4 122.26(10) . . ? Ru1 P1 Ru4 75.13(2) . . ? Ru2 P1 Ru4 114.52(3) . . ? N15 P1 Ru3 122.30(9) . . ? Ru1 P1 Ru3 114.43(3) . . ? Ru2 P1 Ru3 74.26(2) . . ? Ru4 P1 Ru3 68.12(2) . . ? N1 P2 C22 108.67(15) . . ? N1 P2 C28 109.69(15) . . ? C22 P2 C28 108.90(15) . . ? N1 P2 C34 114.51(15) . . ? C22 P2 C34 108.24(15) . . ? C28 P2 C34 106.69(16) . . ? N1 P3 C52 112.80(15) . . ? N1 P3 C40 113.72(15) . . ? C52 P3 C40 107.20(16) . . ? N1 P3 C53 106.70(15) . . ? C52 P3 C53 110.20(15) . . ? C40 P3 C53 106.02(15) . . ? P2 N1 P3 138.21(19) . . ? O1 C1 Ru1 168.4(3) . . ? O2 C2 Ru1 174.8(3) . . ? O3 C3 Ru1 176.8(4) . . ? O4 C4 Ru2 172.8(3) . . ? O5 C5 Ru2 176.8(3) . . ? O6 C6 Ru2 176.2(3) . . ? O7 C7 Ru3 173.9(4) . . ? O8 C8 Ru3 177.2(4) . . ? O9 N9 Ru3 139.2(3) . . ? O9 N9 Ru4 135.6(3) . . ? Ru3 N9 Ru4 85.19(12) . . ? O10 C10 Ru4 178.8(4) . . ? O11 C11 Ru4 178.0(3) . . ? O12 C12 Ru5 175.8(4) . . ? O13 C13 Ru5 176.7(4) . . ? O14 C14 Ru5 173.2(3) . . ? C19 N15 C16 122.5(3) . . ? C19 N15 P1 117.6(2) . . ? C16 N15 P1 119.4(2) . . ? N15 C16 C18 115.0(3) . . ? N15 C16 C17 113.1(3) . . ? C18 C16 C17 110.1(3) . . ? N15 C19 C20 114.1(3) . . ? N15 C19 C21 112.7(3) . . ? C20 C19 C21 110.8(3) . . ? C27 C22 C23 119.6(3) . . ? C27 C22 P2 118.1(2) . . ? C23 C22 P2 122.2(3) . . ? C24 C23 C22 119.6(3) . . ? C25 C24 C23 120.6(3) . . ? C24 C25 C26 120.1(3) . . ? C25 C26 C27 119.9(4) . . ? C22 C27 C26 120.2(3) . . ? C33 C28 C29 119.1(3) . . ? C33 C28 P2 121.9(3) . . ? C29 C28 P2 118.9(3) . . ? C30 C29 C28 120.4(4) . . ? C31 C30 C29 120.1(4) . . ? C32 C31 C30 119.9(4) . . ? C31 C32 C33 120.5(4) . . ? C28 C33 C32 119.9(4) . . ? C35 C34 C39 119.8(3) . . ? C35 C34 P2 119.3(3) . . ? C39 C34 P2 120.6(3) . . ? C36 C35 C34 119.6(4) . . ? C37 C36 C35 120.4(4) . . ? C38 C37 C36 120.1(4) . . ? C37 C38 C39 120.5(4) . . ? C38 C39 C34 119.7(4) . . ? C41 C40 C45 119.5(3) . . ? C41 C40 P3 122.4(3) . . ? C45 C40 P3 117.7(3) . . ? C40 C41 C42 119.6(4) . . ? C43 C42 C41 120.5(4) . . ? C42 C43 C44 120.6(4) . . ? C43 C44 C45 119.7(4) . . ? C44 C45 C40 120.1(4) . . ? C48 C47 C52 119.8(3) . . ? C49 C48 C47 120.3(4) . . ? C48 C49 C50 120.3(4) . . ? C49 C50 C51 120.3(4) . . ? C50 C51 C52 120.1(3) . . ? C47 C52 C51 119.3(3) . . ? C47 C52 P3 119.6(3) . . ? C51 C52 P3 121.1(3) . . ? C54 C53 C58 119.7(3) . . ? C54 C53 P3 120.0(2) . . ? C58 C53 P3 120.2(3) . . ? C53 C54 C55 119.7(3) . . ? C56 C55 C54 120.4(4) . . ? C57 C56 C55 120.3(3) . . ? C56 C57 C58 120.0(3) . . ? C57 C58 C53 119.9(4) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 28.72 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 6.227 _refine_diff_density_min -3.468 _refine_diff_density_rms 0.106 #===END data_ld40 _database_code_CSD 176892 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H17 Cl2 N2 O13 P Ru5' _chemical_formula_weight 1100.58 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.4582(7) _cell_length_b 12.9073(7) _cell_length_c 19.4653(10) _cell_angle_alpha 90.00 _cell_angle_beta 109.7800(10) _cell_angle_gamma 90.00 _cell_volume 3181.8(3) _cell_formula_units_Z 4 _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 2.298 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2096 _exptl_absorpt_coefficient_mu 2.598 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37058 _diffrn_reflns_av_R_equivalents 0.0213 _diffrn_reflns_av_sigmaI/netI 0.0129 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 28.71 _reflns_number_total 8224 _reflns_number_gt 7490 _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+2.4375P] 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 8224 _refine_ls_number_parameters 402 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0218 _refine_ls_R_factor_gt 0.0182 _refine_ls_wR_factor_ref 0.0432 _refine_ls_wR_factor_gt 0.0416 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.037 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.186953(11) 0.765993(12) 0.269778(8) 0.01778(3) Uani 1 1 d . . . Ru2 Ru 0.171570(11) 0.984997(12) 0.266251(8) 0.01833(3) Uani 1 1 d . . . Ru3 Ru 0.082612(12) 0.977295(12) 0.371268(8) 0.02046(4) Uani 1 1 d . . . Ru4 Ru 0.103020(11) 0.762122(12) 0.377226(8) 0.01928(4) Uani 1 1 d . . . Ru5 Ru 0.292393(11) 0.885816(11) 0.400665(8) 0.01802(3) Uani 1 1 d . . . P1 P 0.31969(4) 0.88508(4) 0.29228(3) 0.01858(9) Uani 1 1 d . . . N1 N 0.07070(12) 0.86770(12) 0.28666(9) 0.0197(3) Uani 1 1 d . . . H1 H 0.0089(19) 0.8628(17) 0.2526(13) 0.022(6) Uiso 1 1 d . . . N2 N 0.41210(12) 0.89219(13) 0.25584(9) 0.0221(3) Uani 1 1 d . . . O1 O 0.35038(13) 0.60490(14) 0.27021(11) 0.0410(4) Uani 1 1 d . . . O2 O 0.07476(13) 0.73622(13) 0.10634(9) 0.0357(4) Uani 1 1 d . . . O3 O 0.05324(14) 1.00019(14) 0.10211(9) 0.0405(4) Uani 1 1 d . . . O4 O 0.31350(14) 1.16718(14) 0.26699(11) 0.0431(4) Uani 1 1 d . . . O5 O 0.09458(12) 1.19145(12) 0.31267(9) 0.0302(3) Uani 1 1 d . . . O6 O 0.11476(18) 1.10535(15) 0.50726(10) 0.0526(5) Uani 1 1 d . . . O7 O -0.15313(13) 0.99114(14) 0.33937(10) 0.0403(4) Uani 1 1 d . . . O8 O -0.12413(13) 0.73624(14) 0.36881(11) 0.0414(4) Uani 1 1 d . . . O9 O 0.17178(15) 0.62498(14) 0.51112(10) 0.0425(4) Uani 1 1 d . . . O10 O 0.11497(12) 0.55276(12) 0.31144(8) 0.0289(3) Uani 1 1 d . . . O11 O 0.40181(14) 1.08735(14) 0.46537(11) 0.0447(4) Uani 1 1 d . . . O12 O 0.45389(14) 0.71991(14) 0.47697(10) 0.0423(4) Uani 1 1 d . . . O13 O 0.22107(12) 0.87609(12) 0.53433(8) 0.0303(3) Uani 1 1 d . . . C1 C 0.28907(15) 0.66559(16) 0.26982(12) 0.0263(4) Uani 1 1 d . . . C2 C 0.11593(15) 0.74533(15) 0.16704(11) 0.0235(4) Uani 1 1 d . . . C3 C 0.09625(16) 0.99683(16) 0.16323(11) 0.0261(4) Uani 1 1 d . . . C4 C 0.26009(16) 1.09789(17) 0.26452(12) 0.0281(4) Uani 1 1 d . . . C5 C 0.10466(15) 1.10201(16) 0.31851(11) 0.0241(4) Uani 1 1 d . . . C6 C 0.10325(19) 1.05759(17) 0.45634(12) 0.0321(5) Uani 1 1 d . . . C7 C -0.06415(16) 0.98498(16) 0.35277(12) 0.0267(4) Uani 1 1 d . . . C8 C -0.03805(16) 0.74660(16) 0.37297(12) 0.0262(4) Uani 1 1 d . . . C9 C 0.14562(16) 0.67675(16) 0.46119(11) 0.0274(4) Uani 1 1 d . . . C10 C 0.12437(14) 0.64181(16) 0.31952(11) 0.0235(4) Uani 1 1 d . . . C11 C 0.36310(16) 1.01108(17) 0.44246(11) 0.0273(4) Uani 1 1 d . . . C12 C 0.39434(16) 0.78225(17) 0.44960(11) 0.0264(4) Uani 1 1 d . . . C13 C 0.21947(17) 0.87576(16) 0.47485(12) 0.0272(4) Uani 1 1 d . . . C14 C 0.37716(16) 0.88976(17) 0.17394(11) 0.0277(4) Uani 1 1 d . . . H14A H 0.3003 0.8808 0.1561 0.033 Uiso 1 1 calc R . . C15 C 0.3999(2) 0.9916(2) 0.14355(13) 0.0408(6) Uani 1 1 d . . . H15A H 0.3687 1.0473 0.1619 0.061 Uiso 1 1 calc R . . H15B H 0.3705 0.9902 0.0912 0.061 Uiso 1 1 calc R . . H15C H 0.4748 1.0018 0.1583 0.061 Uiso 1 1 calc R . . C16 C 0.4233(2) 0.7977(2) 0.14736(15) 0.0453(6) Uani 1 1 d . . . H16A H 0.4064 0.7353 0.1680 0.068 Uiso 1 1 calc R . . H16B H 0.4986 0.8051 0.1621 0.068 Uiso 1 1 calc R . . H16C H 0.3941 0.7940 0.0951 0.068 Uiso 1 1 calc R . . C17 C 0.52766(15) 0.90169(18) 0.29725(12) 0.0290(4) Uani 1 1 d . . . H17A H 0.5630 0.9108 0.2612 0.035 Uiso 1 1 calc R . . C18 C 0.55224(19) 0.9962(2) 0.34545(15) 0.0440(6) Uani 1 1 d . . . H18A H 0.5233 1.0565 0.3167 0.066 Uiso 1 1 calc R . . H18B H 0.6274 1.0037 0.3672 0.066 Uiso 1 1 calc R . . H18C H 0.5217 0.9886 0.3832 0.066 Uiso 1 1 calc R . . C19 C 0.5716(2) 0.8034(2) 0.33936(17) 0.0489(7) Uani 1 1 d . . . H19A H 0.5546 0.7452 0.3067 0.073 Uiso 1 1 calc R . . H19B H 0.5412 0.7935 0.3769 0.073 Uiso 1 1 calc R . . H19C H 0.6470 0.8092 0.3611 0.073 Uiso 1 1 calc R . . C99 C 0.2798(4) 0.1371(3) 0.9111(2) 0.0851(13) Uani 1 1 d . . . H99A H 0.2375 0.1365 0.8597 0.102 Uiso 1 1 calc R A 1 H99B H 0.3233 0.1989 0.9207 0.102 Uiso 1 1 calc R A 1 Cl1 Cl 0.35935(7) 0.02874(8) 0.93182(5) 0.0689(2) Uani 1 1 d . B . Cl2' Cl 0.1954(3) 0.1394(3) 0.9648(3) 0.0952(12) Uani 0.46 1 d P B 1 Cl2 Cl 0.2371(3) 0.1773(3) 0.9819(3) 0.1041(13) Uani 0.53 1 d P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01723(6) 0.01897(7) 0.01819(7) -0.00158(5) 0.00737(5) -0.00155(5) Ru2 0.01860(7) 0.01942(7) 0.01766(7) 0.00111(5) 0.00700(5) 0.00073(5) Ru3 0.02277(7) 0.02144(7) 0.01914(7) -0.00010(6) 0.00967(5) 0.00246(5) Ru4 0.01995(7) 0.02066(7) 0.01878(7) -0.00049(5) 0.00856(5) -0.00257(5) Ru5 0.01725(6) 0.02001(7) 0.01650(7) -0.00029(5) 0.00532(5) -0.00145(5) P1 0.0175(2) 0.0206(2) 0.0185(2) -0.00037(17) 0.00727(16) -0.00150(16) N1 0.0173(7) 0.0239(8) 0.0178(7) -0.0005(6) 0.0061(6) -0.0001(6) N2 0.0198(7) 0.0283(8) 0.0199(8) -0.0008(6) 0.0088(6) -0.0028(6) O1 0.0349(9) 0.0380(9) 0.0535(11) -0.0015(8) 0.0194(8) 0.0108(7) O2 0.0407(9) 0.0423(9) 0.0236(8) -0.0043(7) 0.0101(6) -0.0069(7) O3 0.0511(10) 0.0430(10) 0.0231(8) 0.0012(7) 0.0071(7) 0.0107(8) O4 0.0401(9) 0.0341(9) 0.0564(11) 0.0067(8) 0.0181(8) -0.0101(7) O5 0.0347(8) 0.0250(7) 0.0340(8) 0.0016(6) 0.0155(6) 0.0033(6) O6 0.0855(15) 0.0430(10) 0.0302(9) -0.0076(8) 0.0207(9) 0.0109(10) O7 0.0295(8) 0.0464(10) 0.0502(10) 0.0125(8) 0.0203(7) 0.0087(7) O8 0.0303(8) 0.0390(9) 0.0617(12) -0.0127(8) 0.0244(8) -0.0079(7) O9 0.0550(11) 0.0404(10) 0.0316(9) 0.0101(8) 0.0139(8) 0.0003(8) O10 0.0342(8) 0.0237(7) 0.0322(8) -0.0017(6) 0.0156(6) -0.0037(6) O11 0.0449(10) 0.0337(9) 0.0491(11) -0.0118(8) 0.0074(8) -0.0118(8) O12 0.0402(9) 0.0405(10) 0.0442(10) 0.0146(8) 0.0118(8) 0.0128(7) O13 0.0351(8) 0.0353(8) 0.0230(7) -0.0013(6) 0.0130(6) -0.0041(6) C1 0.0235(9) 0.0275(10) 0.0295(10) -0.0015(8) 0.0111(8) -0.0018(7) C2 0.0260(9) 0.0219(9) 0.0253(10) -0.0019(7) 0.0124(7) -0.0032(7) C3 0.0296(10) 0.0235(10) 0.0263(10) 0.0013(8) 0.0108(8) 0.0043(7) C4 0.0273(10) 0.0284(10) 0.0299(11) 0.0043(8) 0.0112(8) 0.0021(8) C5 0.0208(8) 0.0278(10) 0.0238(9) 0.0001(8) 0.0076(7) 0.0014(7) C6 0.0449(12) 0.0287(11) 0.0250(10) 0.0022(9) 0.0148(9) 0.0083(9) C7 0.0305(10) 0.0249(10) 0.0291(10) 0.0042(8) 0.0157(8) 0.0040(8) C8 0.0277(10) 0.0239(9) 0.0297(10) -0.0060(8) 0.0133(8) -0.0042(7) C9 0.0312(10) 0.0273(10) 0.0248(10) -0.0013(8) 0.0111(8) -0.0041(8) C10 0.0207(8) 0.0285(10) 0.0212(9) -0.0010(7) 0.0072(7) -0.0004(7) C11 0.0247(9) 0.0310(11) 0.0242(10) -0.0018(8) 0.0056(7) -0.0024(8) C12 0.0268(9) 0.0287(10) 0.0237(10) 0.0025(8) 0.0086(7) -0.0013(8) C13 0.0319(10) 0.0260(10) 0.0262(10) 0.0008(8) 0.0130(8) -0.0015(8) C14 0.0275(10) 0.0365(11) 0.0204(9) -0.0030(8) 0.0098(7) -0.0060(8) C15 0.0468(14) 0.0472(14) 0.0294(12) 0.0080(11) 0.0142(10) -0.0074(11) C16 0.0592(16) 0.0486(15) 0.0362(13) -0.0120(12) 0.0265(12) -0.0008(12) C17 0.0187(9) 0.0421(12) 0.0274(10) 0.0019(9) 0.0092(7) -0.0026(8) C18 0.0323(12) 0.0589(17) 0.0403(14) -0.0144(12) 0.0119(10) -0.0189(11) C19 0.0308(12) 0.0625(18) 0.0550(17) 0.0197(14) 0.0164(11) 0.0153(12) C99 0.094(3) 0.063(2) 0.080(3) 0.008(2) 0.005(2) 0.007(2) Cl1 0.0611(5) 0.0763(6) 0.0667(5) -0.0138(4) 0.0182(4) 0.0009(4) Cl2 0.096(3) 0.079(2) 0.120(4) 0.012(2) 0.049(2) 0.0355(18) Cl2 0.126(3) 0.094(3) 0.091(2) -0.0026(19) 0.034(2) 0.049(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C1 1.889(2) . ? Ru1 C2 1.921(2) . ? Ru1 N1 2.1511(16) . ? Ru1 C10 2.184(2) . ? Ru1 P1 2.2839(5) . ? Ru1 Ru4 2.6929(2) . ? Ru1 Ru2 2.8335(3) . ? Ru1 Ru5 2.9068(2) . ? Ru2 C4 1.890(2) . ? Ru2 C3 1.923(2) . ? Ru2 N1 2.1582(16) . ? Ru2 C5 2.179(2) . ? Ru2 P1 2.2826(5) . ? Ru2 Ru3 2.6978(2) . ? Ru2 Ru5 2.8721(2) . ? Ru3 C7 1.887(2) . ? Ru3 C6 1.893(2) . ? Ru3 C5 1.985(2) . ? Ru3 N1 2.1355(16) . ? Ru3 C13 2.581(2) . ? Ru3 Ru4 2.7894(3) . ? Ru3 Ru5 2.9324(2) . ? Ru4 C8 1.883(2) . ? Ru4 C9 1.892(2) . ? Ru4 C10 1.994(2) . ? Ru4 N1 2.1529(16) . ? Ru4 C13 2.491(2) . ? Ru4 Ru5 2.9096(2) . ? Ru5 C11 1.913(2) . ? Ru5 C12 1.922(2) . ? Ru5 C13 2.006(2) . ? Ru5 P1 2.2607(5) . ? P1 N2 1.6295(16) . ? N2 C17 1.495(2) . ? N2 C14 1.502(2) . ? O1 C1 1.136(3) . ? O2 C2 1.129(3) . ? O3 C3 1.134(3) . ? O4 C4 1.138(3) . ? O5 C5 1.164(3) . ? O6 C6 1.132(3) . ? O7 C7 1.139(3) . ? O8 C8 1.141(3) . ? O9 C9 1.133(3) . ? O10 C10 1.161(2) . ? O11 C11 1.132(3) . ? O12 C12 1.133(3) . ? O13 C13 1.151(3) . ? C14 C16 1.511(3) . ? C14 C15 1.514(3) . ? C17 C18 1.506(3) . ? C17 C19 1.518(3) . ? C99 Cl1 1.724(4) . ? C99 Cl2 1.741(7) . ? C99 Cl2 1.786(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Ru1 C2 90.62(9) . . ? C1 Ru1 N1 170.20(8) . . ? C2 Ru1 N1 96.45(7) . . ? C1 Ru1 C10 83.45(8) . . ? C2 Ru1 C10 103.24(8) . . ? N1 Ru1 C10 88.32(7) . . ? C1 Ru1 P1 86.55(6) . . ? C2 Ru1 P1 111.99(6) . . ? N1 Ru1 P1 97.01(4) . . ? C10 Ru1 P1 143.42(5) . . ? C1 Ru1 Ru4 118.90(6) . . ? C2 Ru1 Ru4 127.90(6) . . ? N1 Ru1 Ru4 51.30(4) . . ? C10 Ru1 Ru4 46.83(5) . . ? P1 Ru1 Ru4 111.715(14) . . ? C1 Ru1 Ru2 137.03(6) . . ? C2 Ru1 Ru2 96.13(6) . . ? N1 Ru1 Ru2 49.00(4) . . ? C10 Ru1 Ru2 135.00(5) . . ? P1 Ru1 Ru2 51.626(13) . . ? Ru4 Ru1 Ru2 89.479(6) . . ? C1 Ru1 Ru5 103.02(6) . . ? C2 Ru1 Ru5 155.45(6) . . ? N1 Ru1 Ru5 72.90(4) . . ? C10 Ru1 Ru5 98.57(5) . . ? P1 Ru1 Ru5 49.886(13) . . ? Ru4 Ru1 Ru5 62.471(6) . . ? Ru2 Ru1 Ru5 60.029(5) . . ? C4 Ru2 C3 91.90(9) . . ? C4 Ru2 N1 169.68(8) . . ? C3 Ru2 N1 96.04(8) . . ? C4 Ru2 C5 80.59(8) . . ? C3 Ru2 C5 106.06(8) . . ? N1 Ru2 C5 90.87(7) . . ? C4 Ru2 P1 86.05(6) . . ? C3 Ru2 P1 112.89(6) . . ? N1 Ru2 P1 96.85(4) . . ? C5 Ru2 P1 139.11(5) . . ? C4 Ru2 Ru3 119.08(7) . . ? C3 Ru2 Ru3 125.50(6) . . ? N1 Ru2 Ru3 50.70(4) . . ? C5 Ru2 Ru3 46.55(5) . . ? P1 Ru2 Ru3 112.903(14) . . ? C4 Ru2 Ru1 136.75(6) . . ? C3 Ru2 Ru1 96.48(6) . . ? N1 Ru2 Ru1 48.78(4) . . ? C5 Ru2 Ru1 135.94(5) . . ? P1 Ru2 Ru1 51.670(12) . . ? Ru3 Ru2 Ru1 89.565(6) . . ? C4 Ru2 Ru5 101.18(6) . . ? C3 Ru2 Ru5 157.18(6) . . ? N1 Ru2 Ru5 73.57(4) . . ? C5 Ru2 Ru5 94.57(5) . . ? P1 Ru2 Ru5 50.453(13) . . ? Ru3 Ru2 Ru5 63.444(6) . . ? Ru1 Ru2 Ru5 61.253(5) . . ? C7 Ru3 C6 88.42(10) . . ? C7 Ru3 C5 100.88(8) . . ? C6 Ru3 C5 90.30(9) . . ? C7 Ru3 N1 95.00(8) . . ? C6 Ru3 N1 171.10(8) . . ? C5 Ru3 N1 97.10(7) . . ? C7 Ru3 C13 126.87(8) . . ? C6 Ru3 C13 74.92(8) . . ? C5 Ru3 C13 128.59(7) . . ? N1 Ru3 C13 96.52(6) . . ? C7 Ru3 Ru2 123.91(6) . . ? C6 Ru3 Ru2 132.17(7) . . ? C5 Ru3 Ru2 52.82(6) . . ? N1 Ru3 Ru2 51.45(4) . . ? C13 Ru3 Ru2 103.20(5) . . ? C7 Ru3 Ru4 98.18(6) . . ? C6 Ru3 Ru4 121.71(7) . . ? C5 Ru3 Ru4 143.04(6) . . ? N1 Ru3 Ru4 49.70(4) . . ? C13 Ru3 Ru4 55.09(5) . . ? Ru2 Ru3 Ru4 90.315(6) . . ? C7 Ru3 Ru5 159.23(6) . . ? C6 Ru3 Ru5 101.72(7) . . ? C5 Ru3 Ru5 97.17(6) . . ? N1 Ru3 Ru5 72.53(4) . . ? C13 Ru3 Ru5 42.07(5) . . ? Ru2 Ru3 Ru5 61.176(6) . . ? Ru4 Ru3 Ru5 61.068(5) . . ? C8 Ru4 C9 88.98(9) . . ? C8 Ru4 C10 103.17(8) . . ? C9 Ru4 C10 88.49(9) . . ? C8 Ru4 N1 96.32(8) . . ? C9 Ru4 N1 173.80(8) . . ? C10 Ru4 N1 93.41(7) . . ? C8 Ru4 C13 117.45(8) . . ? C9 Ru4 C13 75.84(8) . . ? C10 Ru4 C13 135.66(7) . . ? N1 Ru4 C13 98.78(6) . . ? C8 Ru4 Ru1 130.51(7) . . ? C9 Ru4 Ru1 126.70(6) . . ? C10 Ru4 Ru1 53.03(6) . . ? N1 Ru4 Ru1 51.24(4) . . ? C13 Ru4 Ru1 105.11(5) . . ? C8 Ru4 Ru3 91.18(6) . . ? C9 Ru4 Ru3 127.78(6) . . ? C10 Ru4 Ru3 141.55(6) . . ? N1 Ru4 Ru3 49.15(4) . . ? C13 Ru4 Ru3 58.20(5) . . ? Ru1 Ru4 Ru3 90.602(6) . . ? C8 Ru4 Ru5 151.89(6) . . ? C9 Ru4 Ru5 101.00(6) . . ? C10 Ru4 Ru5 103.31(5) . . ? N1 Ru4 Ru5 72.82(4) . . ? C13 Ru4 Ru5 42.74(5) . . ? Ru1 Ru4 Ru5 62.369(5) . . ? Ru3 Ru4 Ru5 61.893(5) . . ? C11 Ru5 C12 102.02(9) . . ? C11 Ru5 C13 92.45(9) . . ? C12 Ru5 C13 92.25(9) . . ? C11 Ru5 P1 100.72(7) . . ? C12 Ru5 P1 98.36(6) . . ? C13 Ru5 P1 160.93(6) . . ? C11 Ru5 Ru2 93.30(6) . . ? C12 Ru5 Ru2 148.30(6) . . ? C13 Ru5 Ru2 114.87(6) . . ? P1 Ru5 Ru2 51.128(13) . . ? C11 Ru5 Ru1 147.96(6) . . ? C12 Ru5 Ru1 96.85(6) . . ? C13 Ru5 Ru1 112.57(6) . . ? P1 Ru5 Ru1 50.589(13) . . ? Ru2 Ru5 Ru1 58.718(6) . . ? C11 Ru5 Ru4 144.48(6) . . ? C12 Ru5 Ru4 97.85(6) . . ? C13 Ru5 Ru4 57.42(6) . . ? P1 Ru5 Ru4 105.173(13) . . ? Ru2 Ru5 Ru4 84.600(6) . . ? Ru1 Ru5 Ru4 55.160(5) . . ? C11 Ru5 Ru3 92.88(6) . . ? C12 Ru5 Ru3 148.83(6) . . ? C13 Ru5 Ru3 59.56(6) . . ? P1 Ru5 Ru3 105.627(13) . . ? Ru2 Ru5 Ru3 55.380(5) . . ? Ru1 Ru5 Ru3 83.743(6) . . ? Ru4 Ru5 Ru3 57.040(6) . . ? N2 P1 Ru5 142.65(6) . . ? N2 P1 Ru2 127.55(6) . . ? Ru5 P1 Ru2 78.419(16) . . ? N2 P1 Ru1 128.10(6) . . ? Ru5 P1 Ru1 79.525(16) . . ? Ru2 P1 Ru1 76.703(15) . . ? Ru3 N1 Ru1 130.80(8) . . ? Ru3 N1 Ru4 81.15(6) . . ? Ru1 N1 Ru4 77.47(5) . . ? Ru3 N1 Ru2 77.85(5) . . ? Ru1 N1 Ru2 82.22(5) . . ? Ru4 N1 Ru2 129.01(8) . . ? C17 N2 C14 117.97(15) . . ? C17 N2 P1 125.30(13) . . ? C14 N2 P1 116.73(13) . . ? O1 C1 Ru1 179.6(2) . . ? O2 C2 Ru1 177.94(18) . . ? O3 C3 Ru2 177.38(19) . . ? O4 C4 Ru2 176.5(2) . . ? O5 C5 Ru3 145.32(17) . . ? O5 C5 Ru2 134.04(16) . . ? Ru3 C5 Ru2 80.63(7) . . ? O6 C6 Ru3 179.4(2) . . ? O7 C7 Ru3 177.66(19) . . ? O8 C8 Ru4 178.4(2) . . ? O9 C9 Ru4 179.2(2) . . ? O10 C10 Ru4 144.83(16) . . ? O10 C10 Ru1 135.01(16) . . ? Ru4 C10 Ru1 80.14(7) . . ? O11 C11 Ru5 177.3(2) . . ? O12 C12 Ru5 178.4(2) . . ? O13 C13 Ru5 151.27(18) . . ? O13 C13 Ru4 124.23(16) . . ? Ru5 C13 Ru4 79.84(7) . . ? O13 C13 Ru3 123.33(16) . . ? Ru5 C13 Ru3 78.37(7) . . ? Ru4 C13 Ru3 66.70(5) . . ? N2 C14 C16 111.26(19) . . ? N2 C14 C15 111.37(18) . . ? C16 C14 C15 112.9(2) . . ? N2 C17 C18 111.81(18) . . ? N2 C17 C19 111.53(19) . . ? C18 C17 C19 112.2(2) . . ? Cl1 C99 Cl2 113.7(3) . . ? Cl1 C99 Cl2 110.1(3) . . ? Cl2 C99 Cl2 24.01(17) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.71 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.595 _refine_diff_density_min -0.874 _refine_diff_density_rms 0.072