#Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_year 2008 _journal_page_first 2190 _publ_contact_author_name 'Jon Dilworth' _publ_contact_author_address ; Department of Chemistry University of Oxford Chemistry Research Laboratory 12 Mansfield Road Oxford OX1 3TA UNITED KINGDOM ; _publ_contact_author_email JON.DILWORTH@CHEM.OX.AC.UK _publ_section_title ; Novel Ruthenium Complexes with Tridentate PNX (X = O, S) and PXX (X, X = O, O; S, S) Ligands ; loop_ _publ_author_name 'Simon R. Bayly' 'A. R. Cowley' 'J. R. Dilworth' 'Caroline V. Ward' data_ligand3 _database_code_depnum_ccdc_archive 'CCDC 666144' #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref #============================================================= _cell_length_a 10.4453(4) _cell_angle_alpha 90 _cell_length_b 15.2797(6) _cell_angle_beta 97.7604(6) _cell_length_c 13.4194(5) _cell_angle_gamma 90 _cell_volume 2122.1 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z x+1/2,-y+1/2,z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'S ' 0.1100 0.1240 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C26 H22 N1 P1 S1 ' _chemical_formula_moiety ' C26 H22 N1 P1 S1 ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 411.50 _cell_measurement_reflns_used 19448 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _cell_formula_units_Z 4 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' pale yellow ' _exptl_crystal_size_min 0.05 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.30 _exptl_crystal_density_diffrn 1.288 _exptl_crystal_density_meas ? _exptl_crystal_F_000 864.912 _exptl_absorpt_coefficient_mu 0.240 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.93 _exptl_absorpt_correction_T_max 0.99 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 19458 _reflns_number_total 4793 #4976 unique reflections including absences _diffrn_reflns_av_R_equivalents 0.090 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _reflns_number_gt 2499 _diffrn_reflns_theta_min 5.16 _diffrn_reflns_theta_max 27.40 _diffrn_reflns_theta_full 27.40 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _reflns_limit_h_min -13 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 17 _refine_diff_density_min -0.27 _refine_diff_density_max 0.27 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 2499 _refine_ls_number_parameters 262 _refine_ls_R_factor_gt 0.0380 _refine_ls_wR_factor_ref 0.0437 _refine_ls_goodness_of_fit_ref 1.0530 _refine_ls_shift/su_max 0.000248 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979) 0.600 0.332 0.385 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type P1 0.38128(6) 0.14697(4) 0.04147(5) 0.0250 1.0000 Uani C1 0.3627(2) 0.25283(16) 0.10451(18) 0.0232 1.0000 Uani C2 0.2755(3) 0.31576(17) 0.06202(19) 0.0289 1.0000 Uani C3 0.2712(3) 0.39859(17) 0.1044(2) 0.0309 1.0000 Uani C4 0.3531(3) 0.42020(17) 0.1904(2) 0.0310 1.0000 Uani C5 0.4390(2) 0.35825(17) 0.23509(19) 0.0271 1.0000 Uani C6 0.4460(2) 0.27518(16) 0.19275(18) 0.0233 1.0000 Uani C7 0.5382(2) 0.21105(17) 0.24274(19) 0.0265 1.0000 Uani N1 0.5912(2) 0.22095(14) 0.33384(16) 0.0287 1.0000 Uani C8 0.6701(2) 0.15249(18) 0.37838(19) 0.0280 1.0000 Uani C9 0.6389(3) 0.06415(18) 0.3622(2) 0.0341 1.0000 Uani C10 0.7198(3) -0.00014(19) 0.4077(2) 0.0389 1.0000 Uani C11 0.8297(3) 0.02232(19) 0.4707(2) 0.0368 1.0000 Uani C12 0.8600(3) 0.11035(19) 0.4906(2) 0.0331 1.0000 Uani C13 0.7800(2) 0.17585(18) 0.44548(19) 0.0282 1.0000 Uani S1 0.80721(7) 0.28911(5) 0.46252(5) 0.0346 1.0000 Uani C14 0.9562(3) 0.2919(2) 0.5457(2) 0.0391 1.0000 Uani C15 0.2362(2) 0.14490(17) -0.05304(19) 0.0271 1.0000 Uani C16 0.2530(3) 0.16788(17) -0.1504(2) 0.0301 1.0000 Uani C17 0.1477(3) 0.16967(18) -0.2271(2) 0.0352 1.0000 Uani C18 0.0266(3) 0.14720(19) -0.2053(2) 0.0352 1.0000 Uani C19 0.0089(3) 0.1228(2) -0.1088(2) 0.0365 1.0000 Uani C20 0.1123(3) 0.12179(19) -0.0326(2) 0.0329 1.0000 Uani C21 0.3443(2) 0.06632(16) 0.13516(18) 0.0247 1.0000 Uani C22 0.2745(3) 0.08495(17) 0.2144(2) 0.0304 1.0000 Uani C23 0.2568(3) 0.02067(19) 0.2846(2) 0.0348 1.0000 Uani C24 0.3080(3) -0.06262(19) 0.2768(2) 0.0356 1.0000 Uani C25 0.3776(3) -0.08171(18) 0.1987(2) 0.0345 1.0000 Uani C26 0.3970(3) -0.01741(17) 0.1292(2) 0.0301 1.0000 Uani H21 0.2150 0.3012 0.0000 0.0344 1.0000 Uiso H31 0.2083 0.4429 0.0723 0.0371 1.0000 Uiso H41 0.3503 0.4801 0.2201 0.0375 1.0000 Uiso H51 0.4968 0.3732 0.2984 0.0327 1.0000 Uiso H71 0.5603 0.1582 0.2045 0.0316 1.0000 Uiso H91 0.5580 0.0475 0.3176 0.0409 1.0000 Uiso H101 0.6983 -0.0632 0.3947 0.0471 1.0000 Uiso H111 0.8884 -0.0245 0.5025 0.0448 1.0000 Uiso H121 0.9395 0.1262 0.5374 0.0395 1.0000 Uiso H141 0.9816 0.3541 0.5609 0.0458 1.0000 Uiso H142 0.9452 0.2609 0.6097 0.0458 1.0000 Uiso H143 1.0251 0.2622 0.5131 0.0458 1.0000 Uiso H161 0.3411 0.1833 -0.1661 0.0359 1.0000 Uiso H171 0.1602 0.1871 -0.2969 0.0415 1.0000 Uiso H181 -0.0490 0.1486 -0.2597 0.0408 1.0000 Uiso H191 -0.0791 0.1058 -0.0941 0.0437 1.0000 Uiso H201 0.0988 0.1046 0.0371 0.0393 1.0000 Uiso H221 0.2372 0.1447 0.2206 0.0365 1.0000 Uiso H231 0.2068 0.0345 0.3411 0.0419 1.0000 Uiso H241 0.2946 -0.1086 0.3275 0.0417 1.0000 Uiso H251 0.4139 -0.1417 0.1924 0.0404 1.0000 Uiso H261 0.4493 -0.0311 0.0740 0.0354 1.0000 Uiso 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 P1 0.0252(3) 0.0258(3) 0.0235(3) -0.0020(3) 0.0013(2) 0.0024(3) C1 0.0223(12) 0.0211(12) 0.0268(12) 0.000(1) 0.006(1) -0.0002(9) C2 0.0294(13) 0.0278(13) 0.0289(14) 0.0013(11) 0.0010(11) 0.0007(11) C3 0.0360(14) 0.0235(13) 0.0332(14) 0.0045(11) 0.0043(12) 0.0043(11) C4 0.0343(14) 0.0233(13) 0.0362(15) 0.0008(11) 0.0075(12) -0.0013(11) C5 0.0256(12) 0.0291(13) 0.0271(13) -0.0032(11) 0.006(1) -0.0061(11) C6 0.0223(12) 0.0227(13) 0.0253(12) 0.001(1) 0.0045(9) -0.001(1) C7 0.0229(12) 0.0290(13) 0.0270(13) -0.0020(11) 0.002(1) -0.000(1) N1 0.0263(11) 0.0281(12) 0.0298(12) 0.0005(9) -0.0027(9) -0.0009(9) C8 0.0244(12) 0.0310(13) 0.0290(13) 0.0030(11) 0.005(1) 0.0038(11) C9 0.0351(14) 0.0287(14) 0.0385(15) 0.0028(12) 0.0055(12) -0.0033(12) C10 0.0453(17) 0.0274(14) 0.0451(17) 0.0066(13) 0.0104(14) -0.0007(13) C11 0.0420(17) 0.0351(15) 0.0349(15) 0.0073(12) 0.0114(13) 0.0090(13) C12 0.0297(14) 0.0396(15) 0.0294(14) 0.0013(12) 0.0025(11) 0.0071(12) C13 0.0284(13) 0.0317(13) 0.0249(13) 0.0017(11) 0.0056(11) 0.0033(11) S1 0.0330(4) 0.0316(4) 0.0359(4) -0.0015(3) -0.0070(3) 0.0009(3) C14 0.0333(15) 0.0427(17) 0.0385(15) -0.0015(14) -0.0052(12) -0.0041(13) C15 0.0309(13) 0.0229(12) 0.0261(12) -0.0035(11) -0.001(1) 0.0046(11) C16 0.0325(14) 0.0271(14) 0.0300(14) -0.0010(11) 0.0025(11) 0.0011(11) C17 0.0449(16) 0.0320(15) 0.0269(14) 0.0017(12) -0.0023(12) 0.0011(13) C18 0.0360(15) 0.0334(14) 0.0324(14) -0.0033(12) -0.0086(11) 0.0053(13) C19 0.0294(14) 0.0433(17) 0.0364(15) -0.0021(13) 0.0036(12) -0.0008(12) C20 0.0322(14) 0.0408(15) 0.0252(13) -0.0024(12) 0.0025(11) 0.0003(12) C21 0.0234(12) 0.0266(12) 0.0220(12) -0.003(1) -0.005(1) -0.000(1) C22 0.0309(13) 0.0281(13) 0.0323(14) 0.0019(11) 0.0048(11) 0.0039(11) C23 0.0348(15) 0.0376(16) 0.0325(14) 0.0042(12) 0.0062(12) 0.0000(12) C24 0.0303(14) 0.0331(15) 0.0409(16) 0.0084(13) -0.0036(12) -0.0049(12) C25 0.0353(15) 0.0223(13) 0.0434(16) 0.0001(12) -0.0032(13) 0.0014(11) C26 0.0302(14) 0.0258(13) 0.0324(14) -0.0071(11) -0.0028(11) 0.0035(11) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag P1 . C1 . 1.848(3) yes P1 . C15 . 1.840(3) yes P1 . C21 . 1.838(3) yes C1 . C2 . 1.392(4) yes C1 . C6 . 1.413(3) yes C2 . C3 . 1.391(4) yes C2 . H21 . 1.000 no C3 . C4 . 1.380(4) yes C3 . H31 . 1.000 no C4 . C5 . 1.384(4) yes C4 . H41 . 1.000 no C5 . C6 . 1.397(3) yes C5 . H51 . 1.000 no C6 . C7 . 1.471(3) yes C7 . N1 . 1.281(3) yes C7 . H71 . 1.000 no N1 . C8 . 1.413(3) yes C8 . C9 . 1.399(4) yes C8 . C13 . 1.406(4) yes C9 . C10 . 1.383(4) yes C9 . H91 . 1.000 no C10 . C11 . 1.374(4) yes C10 . H101 . 1.000 no C11 . C12 . 1.399(4) yes C11 . H111 . 1.000 no C12 . C13 . 1.389(4) yes C12 . H121 . 1.000 no C13 . S1 . 1.764(3) yes S1 . C14 . 1.789(3) yes C14 . H141 . 1.000 no C14 . H142 . 1.000 no C14 . H143 . 1.000 no C15 . C16 . 1.387(4) yes C15 . C20 . 1.403(4) yes C16 . C17 . 1.401(4) yes C16 . H161 . 1.000 no C17 . C18 . 1.380(4) yes C17 . H171 . 1.000 no C18 . C19 . 1.383(4) yes C18 . H181 . 1.000 no C19 . C20 . 1.384(4) yes C19 . H191 . 1.000 no C20 . H201 . 1.000 no C21 . C22 . 1.397(4) yes C21 . C26 . 1.399(3) yes C22 . C23 . 1.390(4) yes C22 . H221 . 1.000 no C23 . C24 . 1.390(4) yes C23 . H231 . 1.000 no C24 . C25 . 1.386(4) yes C24 . H241 . 1.000 no C25 . C26 . 1.388(4) yes C25 . H251 . 1.000 no C26 . H261 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 . P1 . C15 . 101.70(11) yes C1 . P1 . C21 . 103.23(11) yes C15 . P1 . C21 . 103.32(11) yes P1 . C1 . C2 . 121.37(19) yes P1 . C1 . C6 . 120.28(18) yes C2 . C1 . C6 . 118.1(2) yes C1 . C2 . C3 . 121.1(2) yes C1 . C2 . H21 . 119.5 no C3 . C2 . H21 . 119.5 no C2 . C3 . C4 . 120.6(2) yes C2 . C3 . H31 . 119.7 no C4 . C3 . H31 . 119.7 no C3 . C4 . C5 . 119.4(2) yes C3 . C4 . H41 . 120.3 no C5 . C4 . H41 . 120.3 no C4 . C5 . C6 . 120.7(2) yes C4 . C5 . H51 . 119.6 no C6 . C5 . H51 . 119.6 no C1 . C6 . C5 . 120.1(2) yes C1 . C6 . C7 . 120.8(2) yes C5 . C6 . C7 . 119.1(2) yes C6 . C7 . N1 . 121.9(2) yes C6 . C7 . H71 . 119.1 no N1 . C7 . H71 . 119.1 no C7 . N1 . C8 . 117.9(2) yes N1 . C8 . C9 . 122.5(2) yes N1 . C8 . C13 . 117.5(2) yes C9 . C8 . C13 . 119.8(2) yes C8 . C9 . C10 . 120.1(3) yes C8 . C9 . H91 . 120.0 no C10 . C9 . H91 . 120.0 no C9 . C10 . C11 . 120.3(3) yes C9 . C10 . H101 . 119.9 no C11 . C10 . H101 . 119.9 no C10 . C11 . C12 . 120.4(3) yes C10 . C11 . H111 . 119.8 no C12 . C11 . H111 . 119.8 no C11 . C12 . C13 . 120.1(3) yes C11 . C12 . H121 . 119.9 no C13 . C12 . H121 . 119.9 no C8 . C13 . C12 . 119.2(3) yes C8 . C13 . S1 . 115.8(2) yes C12 . C13 . S1 . 125.0(2) yes C13 . S1 . C14 . 102.43(14) yes S1 . C14 . H141 . 109.5 no S1 . C14 . H142 . 109.5 no H141 . C14 . H142 . 109.5 no S1 . C14 . H143 . 109.5 no H141 . C14 . H143 . 109.5 no H142 . C14 . H143 . 109.5 no P1 . C15 . C16 . 116.6(2) yes P1 . C15 . C20 . 124.4(2) yes C16 . C15 . C20 . 119.0(2) yes C15 . C16 . C17 . 120.7(2) yes C15 . C16 . H161 . 119.7 no C17 . C16 . H161 . 119.7 no C16 . C17 . C18 . 119.4(2) yes C16 . C17 . H171 . 120.3 no C18 . C17 . H171 . 120.3 no C17 . C18 . C19 . 120.5(2) yes C17 . C18 . H181 . 119.8 no C19 . C18 . H181 . 119.8 no C18 . C19 . C20 . 120.3(3) yes C18 . C19 . H191 . 119.8 no C20 . C19 . H191 . 119.8 no C15 . C20 . C19 . 120.1(2) yes C15 . C20 . H201 . 120.0 no C19 . C20 . H201 . 120.0 no P1 . C21 . C22 . 124.3(2) yes P1 . C21 . C26 . 116.95(19) yes C22 . C21 . C26 . 118.7(2) yes C21 . C22 . C23 . 120.1(2) yes C21 . C22 . H221 . 119.9 no C23 . C22 . H221 . 119.9 no C22 . C23 . C24 . 120.6(3) yes C22 . C23 . H231 . 119.7 no C24 . C23 . H231 . 119.7 no C23 . C24 . C25 . 119.7(3) yes C23 . C24 . H241 . 120.1 no C25 . C24 . H241 . 120.1 no C24 . C25 . C26 . 119.9(3) yes C24 . C25 . H251 . 120.1 no C26 . C25 . H251 . 120.0 no C21 . C26 . C25 . 121.0(3) yes C21 . C26 . H261 . 119.5 no C25 . C26 . H261 . 119.5 no #END data_complex4 _database_code_depnum_ccdc_archive 'CCDC 666145' #============================================================== # Diffractometer details #============================================================== _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================== # General computing #============================================================== _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed #============================================================= _cell_length_a 10.8467(2) _cell_angle_alpha 90 _cell_length_b 33.4618(4) _cell_angle_beta 95.8351(5) _cell_length_c 13.0799(2) _cell_angle_gamma 90 _cell_volume 4722.8 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Cl ' 0.1320 0.1590 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'Ru ' -1.4200 0.8360 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C51.69 H44.76 Cl3 N2 O3.69 P2 Ru2 ' _chemical_formula_moiety ' C51.69 H44.76 Cl3 N2 O3.69 P2 Ru2 ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 1123.54 _cell_measurement_reflns_used 41954 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _cell_formula_units_Z 4 _exptl_crystal_description ' block ' _exptl_crystal_colour ' purple-black ' _exptl_crystal_size_min 0.12 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_max 0.17 _exptl_crystal_density_diffrn 1.580 _exptl_crystal_density_meas ? _exptl_crystal_F_000 2252.705 _exptl_absorpt_coefficient_mu 0.924 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_T_max 0.90 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 41954 _reflns_number_total 10693 #10882 unique reflections including absences _diffrn_reflns_av_R_equivalents 0.063 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _reflns_number_gt 6111 _diffrn_reflns_theta_min 5.12 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -43 _diffrn_reflns_limit_k_max 43 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _reflns_limit_h_min -14 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 43 _reflns_limit_l_min 0 _reflns_limit_l_max 16 _refine_diff_density_min -0.49 _refine_diff_density_max 0.44 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 6111 _refine_ls_number_parameters 591 _refine_ls_R_factor_gt 0.0332 _refine_ls_wR_factor_ref 0.0352 _refine_ls_goodness_of_fit_ref 1.0563 _refine_ls_shift/su_max 0.009922 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979) 0.213 0.0404 0.0294 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_attached_hydrogens Ru1 0.12103(3) 0.09974(1) 0.17363(2) 0.0163 1.0000 Uani . Ru2 0.26924(3) 0.16587(1) 0.15929(2) 0.0170 1.0000 Uani . Cl1 0.07401(9) 0.16592(3) 0.23155(7) 0.0211 1.0000 Uani . Cl2 -0.07670(9) 0.09188(3) 0.07925(7) 0.0232 1.0000 Uani . Cl3 0.3687(1) 0.20415(3) 0.29235(8) 0.0295 1.0000 Uani . O1 0.1883(2) 0.12700(8) 0.0443(2) 0.0184 1.0000 Uani . C1 0.2563(3) 0.09963(12) -0.0024(3) 0.0184 1.0000 Uani . C2 0.3270(4) 0.11081(13) -0.0809(3) 0.0239 1.0000 Uani . C3 0.4000(4) 0.08285(14) -0.1246(3) 0.0295 1.0000 Uani . C4 0.4039(4) 0.04358(14) -0.0899(3) 0.0301 1.0000 Uani . C5 0.3300(4) 0.03168(13) -0.0144(3) 0.0259 1.0000 Uani . C6 0.2536(4) 0.05936(12) 0.0275(3) 0.0207 1.0000 Uani . N1 0.1732(3) 0.0499(1) 0.1053(2) 0.0190 1.0000 Uani . C7 0.1306(4) 0.01363(12) 0.1103(3) 0.0235 1.0000 Uani . C8 0.0457(4) -0.00190(12) 0.1804(3) 0.0211 1.0000 Uani . C9 0.0045(4) -0.04095(13) 0.1568(3) 0.0272 1.0000 Uani . C10 -0.0796(5) -0.05995(14) 0.2135(3) 0.0306 1.0000 Uani . C11 -0.1267(4) -0.04012(13) 0.2934(3) 0.0284 1.0000 Uani . C12 -0.0864(4) -0.00167(13) 0.3193(3) 0.0250 1.0000 Uani . C13 0.0009(4) 0.01801(12) 0.2654(3) 0.0215 1.0000 Uani . P1 0.0597(1) 0.06659(3) 0.30855(8) 0.0185 1.0000 Uani . C14 -0.0599(4) 0.08702(12) 0.3828(3) 0.0216 1.0000 Uani . C15 -0.1616(4) 0.10667(13) 0.3320(3) 0.0261 1.0000 Uani . C16 -0.2563(4) 0.12097(15) 0.3864(4) 0.0354 1.0000 Uani . C17 -0.2498(4) 0.11651(15) 0.4928(4) 0.0350 1.0000 Uani . C18 -0.1475(5) 0.09770(15) 0.5434(3) 0.0348 1.0000 Uani . C19 -0.0533(4) 0.08295(13) 0.4898(3) 0.0287 1.0000 Uani . C20 0.1859(4) 0.05500(12) 0.4068(3) 0.0215 1.0000 Uani . C21 0.2563(4) 0.08701(13) 0.4521(3) 0.0252 1.0000 Uani . C22 0.3583(4) 0.07957(15) 0.5215(3) 0.0320 1.0000 Uani . C23 0.3931(4) 0.04042(15) 0.5480(3) 0.0316 1.0000 Uani . C24 0.3240(4) 0.00872(14) 0.5043(3) 0.0301 1.0000 Uani . C25 0.2210(4) 0.01595(13) 0.4335(3) 0.0233 1.0000 Uani . O2 0.3030(2) 0.11332(8) 0.2442(2) 0.0186 1.0000 Uani . C26 0.4098(4) 0.09651(13) 0.2197(3) 0.0212 1.0000 Uani . C27 0.4497(4) 0.05972(13) 0.2617(3) 0.0238 1.0000 Uani . C28 0.5590(4) 0.04320(12) 0.2366(3) 0.0243 1.0000 Uani . C29 0.6289(4) 0.06167(13) 0.1672(3) 0.0262 1.0000 Uani . C30 0.5906(4) 0.09833(13) 0.1251(3) 0.0229 1.0000 Uani . C31 0.4833(4) 0.11620(12) 0.1530(3) 0.0203 1.0000 Uani . N2 0.4378(3) 0.1550(1) 0.1152(2) 0.0187 1.0000 Uani . C32 0.5091(4) 0.17817(13) 0.0681(3) 0.0238 1.0000 Uani . C33 0.4851(4) 0.21878(13) 0.0299(3) 0.0237 1.0000 Uani . C34 0.5902(4) 0.23650(13) -0.0073(3) 0.0282 1.0000 Uani . C35 0.5880(4) 0.27577(15) -0.0418(4) 0.0320 1.0000 Uani . C36 0.4817(5) 0.29848(13) -0.0406(3) 0.0297 1.0000 Uani . C37 0.3763(4) 0.28106(13) -0.0066(3) 0.0260 1.0000 Uani . C38 0.3756(4) 0.24177(12) 0.0269(3) 0.0213 1.0000 Uani . P2 0.2299(1) 0.21965(3) 0.05620(8) 0.0193 1.0000 Uani . C39 0.1347(4) 0.26082(12) 0.0971(3) 0.0239 1.0000 Uani . C40 0.1467(5) 0.27261(15) 0.1986(4) 0.0379 1.0000 Uani . C41 0.0737(6) 0.30327(16) 0.2311(4) 0.0487 1.0000 Uani . C42 -0.0139(5) 0.32147(15) 0.1631(4) 0.0389 1.0000 Uani . C43 -0.0258(5) 0.31033(15) 0.0608(4) 0.0399 1.0000 Uani . C44 0.0483(5) 0.28001(14) 0.0272(4) 0.0344 1.0000 Uani . C45 0.1542(4) 0.20608(12) -0.0696(3) 0.0248 1.0000 Uani . C46 0.0337(4) 0.19035(15) -0.0731(3) 0.0329 1.0000 Uani . C47 -0.0276(5) 0.17873(18) -0.1666(4) 0.0488 1.0000 Uani . C48 0.0286(6) 0.18194(17) -0.2568(4) 0.0509 1.0000 Uani . C49 0.1474(6) 0.19728(16) -0.2528(4) 0.0451 1.0000 Uani . C50 0.2093(5) 0.20973(14) -0.1605(3) 0.0327 1.0000 Uani . O3 -0.2029(3) 0.17965(11) 0.1184(3) 0.0444 1.0000 Uani . C51 -0.2042(5) 0.20942(18) 0.1957(4) 0.0486 1.0000 Uani . O4 -0.2812(6) 0.1349(2) -0.0902(4) 0.0626 0.691(12) Uani 1 C52 -0.2764(8) 0.1023(3) -0.1608(8) 0.0631 0.691(12) Uani 3 H1 -0.130(6) 0.1660(19) 0.130(5) 0.07(2) 1.0000 Uiso . H21 0.3250 0.1391 -0.1058 0.0286 1.0000 Uiso . H31 0.4500 0.0910 -0.1813 0.0362 1.0000 Uiso . H41 0.4599 0.0238 -0.1191 0.0367 1.0000 Uiso . H51 0.3317 0.0033 0.0096 0.0314 1.0000 Uiso . H71 0.1595 -0.0059 0.0601 0.0283 1.0000 Uiso . H91 0.0364 -0.0553 0.0979 0.0330 1.0000 Uiso . H101 -0.1060 -0.0880 0.1965 0.0361 1.0000 Uiso . H111 -0.1898 -0.0534 0.3326 0.0339 1.0000 Uiso . H121 -0.1205 0.0123 0.3779 0.0303 1.0000 Uiso . H151 -0.1665 0.1105 0.2559 0.0319 1.0000 Uiso . H161 -0.3296 0.1345 0.3488 0.0426 1.0000 Uiso . H171 -0.3178 0.1267 0.5319 0.0433 1.0000 Uiso . H181 -0.1414 0.0947 0.6198 0.0430 1.0000 Uiso . H191 0.0197 0.0694 0.5277 0.0349 1.0000 Uiso . H211 0.2323 0.1152 0.4338 0.0297 1.0000 Uiso . H221 0.4078 0.1024 0.5531 0.0384 1.0000 Uiso . H231 0.4674 0.0353 0.5981 0.0376 1.0000 Uiso . H241 0.3479 -0.0194 0.5236 0.0363 1.0000 Uiso . H251 0.1721 -0.0070 0.4018 0.0282 1.0000 Uiso . H271 0.3988 0.0454 0.3098 0.0286 1.0000 Uiso . H281 0.5885 0.0174 0.2691 0.0288 1.0000 Uiso . H291 0.7063 0.0488 0.1477 0.0312 1.0000 Uiso . H301 0.6403 0.1118 0.0747 0.0277 1.0000 Uiso . H321 0.5917 0.1668 0.0564 0.0285 1.0000 Uiso . H341 0.6677 0.2204 -0.0088 0.0339 1.0000 Uiso . H351 0.6635 0.2877 -0.0676 0.0386 1.0000 Uiso . H361 0.4803 0.3270 -0.0637 0.0358 1.0000 Uiso . H371 0.2991 0.2974 -0.0065 0.0313 1.0000 Uiso . H401 0.2083 0.2590 0.2491 0.0444 1.0000 Uiso . H411 0.0850 0.3122 0.3045 0.0586 1.0000 Uiso . H421 -0.0689 0.3427 0.1876 0.0474 1.0000 Uiso . H431 -0.0877 0.3241 0.0108 0.0469 1.0000 Uiso . H441 0.0397 0.2720 -0.0468 0.0408 1.0000 Uiso . H461 -0.0077 0.1875 -0.0085 0.0388 1.0000 Uiso . H471 -0.1137 0.1679 -0.1690 0.0567 1.0000 Uiso . H481 -0.0161 0.1733 -0.3238 0.0588 1.0000 Uiso . H491 0.1891 0.1994 -0.3174 0.0539 1.0000 Uiso . H501 0.2943 0.2214 -0.1593 0.0388 1.0000 Uiso . H511 -0.2832 0.2250 0.1848 0.0574 1.0000 Uiso . H512 -0.1322 0.2279 0.1919 0.0574 1.0000 Uiso . H513 -0.1981 0.1964 0.2649 0.0574 1.0000 Uiso . 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 0.01718(16) 0.01684(15) 0.01508(15) 0.00037(13) 0.00244(11) 0.00031(13) Ru2 0.01780(16) 0.01801(16) 0.01496(15) 0.00113(13) 0.00106(11) 0.00012(13) Cl1 0.0211(5) 0.0213(5) 0.0214(5) -0.0028(4) 0.0052(4) 0.0008(4) Cl2 0.0197(5) 0.0291(5) 0.0205(5) -0.0027(4) 0.0003(4) 0.0003(4) Cl3 0.0318(6) 0.0308(6) 0.0244(5) -0.0047(4) -0.0045(4) -0.0017(5) O1 0.0211(15) 0.0177(14) 0.0167(13) 0.0005(11) 0.0035(11) -0.0007(11) C1 0.0177(19) 0.0199(19) 0.0172(19) -0.0039(16) -0.0000(15) -0.0015(16) C2 0.023(2) 0.025(2) 0.023(2) 0.0012(17) 0.0013(17) -0.0030(17) C3 0.037(3) 0.035(3) 0.018(2) -0.0031(19) 0.0124(19) -0.005(2) C4 0.029(2) 0.035(3) 0.028(2) -0.006(2) 0.0100(19) 0.003(2) C5 0.027(2) 0.027(2) 0.024(2) -0.0057(18) 0.0061(17) 0.0032(18) C6 0.023(2) 0.020(2) 0.020(2) 0.0008(16) 0.0033(16) 0.0033(16) N1 0.0216(18) 0.0199(17) 0.0158(16) 0.0014(13) 0.0035(13) 0.0045(14) C7 0.032(2) 0.018(2) 0.021(2) 0.0007(16) 0.0040(17) 0.0035(17) C8 0.022(2) 0.020(2) 0.020(2) 0.0013(16) -0.0020(16) -0.0030(16) C9 0.035(3) 0.028(2) 0.020(2) -0.0038(18) 0.0063(18) -0.0004(19) C10 0.041(3) 0.027(2) 0.022(2) -0.0014(18) -0.0038(19) -0.011(2) C11 0.031(2) 0.026(2) 0.027(2) 0.0060(18) 0.0002(19) -0.0063(19) C12 0.027(2) 0.028(2) 0.021(2) 0.0012(18) 0.0060(17) -0.0046(18) C13 0.027(2) 0.018(2) 0.020(2) 0.0000(16) 0.0014(17) -0.0008(17) P1 0.0212(5) 0.0184(5) 0.0164(5) 0.0003(4) 0.0038(4) -0.0011(4) C14 0.022(2) 0.020(2) 0.023(2) -0.0015(16) 0.0053(16) -0.0056(16) C15 0.029(2) 0.027(2) 0.024(2) -0.0004(18) 0.0094(18) -0.0002(18) C16 0.028(2) 0.042(3) 0.037(3) -0.005(2) 0.006(2) 0.002(2) C17 0.029(3) 0.035(3) 0.043(3) -0.011(2) 0.019(2) -0.003(2) C18 0.047(3) 0.040(3) 0.020(2) 0.001(2) 0.018(2) 0.003(2) C19 0.032(2) 0.027(2) 0.028(2) 0.0039(18) 0.0085(19) 0.0045(19) C20 0.024(2) 0.024(2) 0.0175(19) 0.0059(16) 0.0059(16) 0.0012(17) C21 0.026(2) 0.029(2) 0.019(2) 0.0009(17) -0.0043(17) -0.0049(18) C22 0.032(3) 0.042(3) 0.022(2) -0.004(2) 0.0026(18) -0.013(2) C23 0.024(2) 0.043(3) 0.027(2) 0.005(2) -0.0025(18) 0.001(2) C24 0.029(2) 0.035(3) 0.027(2) 0.005(2) 0.0057(19) 0.007(2) C25 0.024(2) 0.024(2) 0.023(2) -0.0015(17) 0.0050(17) -0.0023(17) O2 0.0206(15) 0.0198(14) 0.0155(13) 0.0048(11) 0.0022(11) 0.0015(11) C26 0.018(2) 0.028(2) 0.0171(19) -0.0002(17) -0.0016(15) 0.0016(17) C27 0.023(2) 0.029(2) 0.020(2) -0.0008(17) 0.0034(16) -0.0011(18) C28 0.029(2) 0.021(2) 0.022(2) 0.0014(17) -0.0019(17) -0.0006(18) C29 0.023(2) 0.025(2) 0.030(2) -0.0007(19) -0.0004(18) 0.0063(18) C30 0.019(2) 0.025(2) 0.024(2) 0.0004(18) 0.0050(16) -0.0009(18) C31 0.020(2) 0.022(2) 0.0181(19) 0.0014(16) 0.0004(16) -0.0018(17) N2 0.0206(17) 0.0179(17) 0.0172(16) 0.0008(13) -0.0009(13) 0.0013(13) C32 0.015(2) 0.028(2) 0.028(2) 0.0016(18) 0.0011(17) -0.0002(17) C33 0.026(2) 0.026(2) 0.018(2) 0.0029(17) -0.0008(17) -0.0063(18) C34 0.029(2) 0.029(2) 0.027(2) 0.0062(19) 0.0043(19) -0.0010(19) C35 0.030(2) 0.038(3) 0.028(2) 0.005(2) 0.0060(19) -0.011(2) C36 0.044(3) 0.024(2) 0.022(2) 0.0046(18) 0.0044(19) -0.002(2) C37 0.031(2) 0.023(2) 0.025(2) 0.0037(18) 0.0038(18) 0.0008(18) C38 0.026(2) 0.022(2) 0.0156(19) 0.0010(16) -0.0020(16) -0.0011(17) P2 0.0209(5) 0.0194(5) 0.0174(5) 0.0013(4) 0.0003(4) 0.0004(4) C39 0.026(2) 0.023(2) 0.024(2) 0.0016(17) 0.0027(17) 0.0001(17) C40 0.049(3) 0.037(3) 0.025(2) 0.003(2) -0.009(2) 0.017(2) C41 0.077(4) 0.039(3) 0.031(3) -0.000(2) 0.007(3) 0.023(3) C42 0.043(3) 0.032(3) 0.044(3) -0.004(2) 0.012(2) 0.014(2) C43 0.038(3) 0.033(3) 0.047(3) -0.002(2) -0.007(2) 0.009(2) C44 0.042(3) 0.032(3) 0.027(2) -0.005(2) -0.001(2) 0.011(2) C45 0.032(2) 0.019(2) 0.022(2) 0.0030(17) -0.0047(18) 0.0010(17) C46 0.033(3) 0.039(3) 0.025(2) -0.002(2) -0.0046(19) 0.000(2) C47 0.042(3) 0.054(3) 0.045(3) -0.001(3) -0.017(3) -0.009(3) C48 0.071(4) 0.048(3) 0.028(3) -0.001(2) -0.022(3) -0.002(3) C49 0.074(4) 0.037(3) 0.023(2) 0.004(2) 0.002(2) -0.004(3) C50 0.048(3) 0.031(2) 0.018(2) 0.0049(19) -0.001(2) -0.006(2) O3 0.034(2) 0.043(2) 0.053(2) -0.0134(18) -0.0088(17) 0.0167(17) C51 0.049(3) 0.052(3) 0.043(3) -0.007(3) -0.008(3) 0.016(3) O4 0.050(4) 0.097(6) 0.042(4) 0.026(3) 0.013(3) 0.006(3) C52 0.034(5) 0.078(7) 0.078(7) 0.015(6) 0.007(4) 0.013(5) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 . Ru2 . 2.7528(5) yes Ru1 . Cl1 . 2.412(1) yes Ru1 . Cl2 . 2.378(1) yes Ru1 . O1 . 2.115(3) yes Ru1 . N1 . 2.000(3) yes Ru1 . P1 . 2.242(1) yes Ru1 . O2 . 2.141(3) yes Ru2 . Cl1 . 2.405(1) yes Ru2 . Cl3 . 2.3351(11) yes Ru2 . O1 . 2.111(3) yes Ru2 . O2 . 2.092(3) yes Ru2 . N2 . 2.005(3) yes Ru2 . P2 . 2.2632(11) yes O1 . C1 . 1.359(5) yes C1 . C2 . 1.394(6) yes C1 . C6 . 1.404(6) yes C2 . C3 . 1.386(6) yes C2 . H21 . 1.000 no C3 . C4 . 1.390(7) yes C3 . H31 . 1.000 no C4 . C5 . 1.391(6) yes C4 . H41 . 1.000 no C5 . C6 . 1.392(6) yes C5 . H51 . 1.000 no C6 . N1 . 1.441(5) yes N1 . C7 . 1.304(5) yes C7 . C8 . 1.460(6) yes C7 . H71 . 1.000 no C8 . C9 . 1.405(6) yes C8 . C13 . 1.423(6) yes C9 . C10 . 1.387(6) yes C9 . H91 . 1.000 no C10 . C11 . 1.379(6) yes C10 . H101 . 1.000 no C11 . C12 . 1.390(6) yes C11 . H111 . 1.000 no C12 . C13 . 1.402(6) yes C12 . H121 . 1.000 no C13 . P1 . 1.815(4) yes P1 . C14 . 1.831(4) yes P1 . C20 . 1.821(4) yes C14 . C15 . 1.393(6) yes C14 . C19 . 1.400(6) yes C15 . C16 . 1.393(6) yes C15 . H151 . 1.000 no C16 . C17 . 1.395(7) yes C16 . H161 . 1.000 no C17 . C18 . 1.384(7) yes C17 . H171 . 1.000 no C18 . C19 . 1.388(6) yes C18 . H181 . 1.000 no C19 . H191 . 1.000 no C20 . C21 . 1.411(6) yes C20 . C25 . 1.396(6) yes C21 . C22 . 1.380(6) yes C21 . H211 . 1.000 no C22 . C23 . 1.397(7) yes C22 . H221 . 1.000 no C23 . C24 . 1.388(7) yes C23 . H231 . 1.000 no C24 . C25 . 1.397(6) yes C24 . H241 . 1.000 no C25 . H251 . 1.000 no O2 . C26 . 1.356(5) yes C26 . C27 . 1.398(6) yes C26 . C31 . 1.405(6) yes C27 . C28 . 1.378(6) yes C27 . H271 . 1.000 no C28 . C29 . 1.386(6) yes C28 . H281 . 1.000 no C29 . C30 . 1.391(6) yes C29 . H291 . 1.000 no C30 . C31 . 1.390(6) yes C30 . H301 . 1.000 no C31 . N2 . 1.456(5) yes N2 . C32 . 1.295(5) yes C32 . C33 . 1.462(6) yes C32 . H321 . 1.000 no C33 . C34 . 1.414(6) yes C33 . C38 . 1.412(6) yes C34 . C35 . 1.389(6) yes C34 . H341 . 1.000 no C35 . C36 . 1.383(7) yes C35 . H351 . 1.000 no C36 . C37 . 1.395(6) yes C36 . H361 . 1.000 no C37 . C38 . 1.387(6) yes C37 . H371 . 1.000 no C38 . P2 . 1.821(4) yes P2 . C39 . 1.833(4) yes P2 . C45 . 1.820(4) yes C39 . C40 . 1.379(6) yes C39 . C44 . 1.397(6) yes C40 . C41 . 1.389(7) yes C40 . H401 . 1.000 no C41 . C42 . 1.376(7) yes C41 . H411 . 1.000 no C42 . C43 . 1.383(7) yes C42 . H421 . 1.000 no C43 . C44 . 1.393(7) yes C43 . H431 . 1.000 no C44 . H441 . 1.000 no C45 . C46 . 1.406(6) yes C45 . C50 . 1.390(6) yes C46 . C47 . 1.387(7) yes C46 . H461 . 1.000 no C47 . C48 . 1.386(9) yes C47 . H471 . 1.000 no C48 . C49 . 1.383(8) yes C48 . H481 . 1.000 no C49 . C50 . 1.385(7) yes C49 . H491 . 1.000 no C50 . H501 . 1.000 no O3 . C51 . 1.420(6) yes O3 . H1 . 0.91(7) yes C51 . H511 . 1.000 no C51 . H512 . 1.000 no C51 . H513 . 1.000 no O4 . C52 . 1.431(12) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Ru2 . Ru1 . Cl1 . 55.03(2) yes Ru2 . Ru1 . Cl2 . 123.76(3) yes Cl1 . Ru1 . Cl2 . 93.23(4) yes Ru2 . Ru1 . O1 . 49.28(7) yes Cl1 . Ru1 . O1 . 87.50(8) yes Cl2 . Ru1 . O1 . 89.94(8) yes Ru2 . Ru1 . N1 . 116.5(1) yes Cl1 . Ru1 . N1 . 169.8(1) yes Cl2 . Ru1 . N1 . 87.6(1) yes O1 . Ru1 . N1 . 82.30(12) yes Ru2 . Ru1 . P1 . 132.33(3) yes Cl1 . Ru1 . P1 . 96.77(4) yes Cl2 . Ru1 . P1 . 91.71(4) yes O1 . Ru1 . P1 . 175.33(8) yes N1 . Ru1 . P1 . 93.4(1) yes Ru2 . Ru1 . O2 . 48.68(7) yes Cl1 . Ru1 . O2 . 83.38(8) yes Cl2 . Ru1 . O2 . 172.14(7) yes O1 . Ru1 . O2 . 82.9(1) yes N1 . Ru1 . O2 . 94.54(12) yes P1 . Ru1 . O2 . 95.72(7) yes Ru1 . Ru2 . Cl1 . 55.26(3) yes Ru1 . Ru2 . Cl3 . 128.25(3) yes Cl1 . Ru2 . Cl3 . 93.75(4) yes Ru1 . Ru2 . O1 . 49.43(7) yes Cl1 . Ru2 . O1 . 87.78(8) yes Cl3 . Ru2 . O1 . 175.03(8) yes Ru1 . Ru2 . O2 . 50.21(7) yes Cl1 . Ru2 . O2 . 84.57(8) yes Cl3 . Ru2 . O2 . 91.30(8) yes O1 . Ru2 . O2 . 84.1(1) yes Ru1 . Ru2 . N2 . 115.41(9) yes Cl1 . Ru2 . N2 . 167.9(1) yes Cl3 . Ru2 . N2 . 87.0(1) yes O1 . Ru2 . N2 . 90.49(12) yes O2 . Ru2 . N2 . 83.36(12) yes Ru1 . Ru2 . P2 . 127.14(3) yes Cl1 . Ru2 . P2 . 96.51(4) yes Cl3 . Ru2 . P2 . 93.02(4) yes O1 . Ru2 . P2 . 91.50(8) yes O2 . Ru2 . P2 . 175.47(8) yes N2 . Ru2 . P2 . 95.5(1) yes Ru1 . Cl1 . Ru2 . 69.71(3) yes Ru1 . O1 . Ru2 . 81.29(9) yes Ru1 . O1 . C1 . 108.4(2) yes Ru2 . O1 . C1 . 122.0(2) yes O1 . C1 . C2 . 121.0(4) yes O1 . C1 . C6 . 119.6(3) yes C2 . C1 . C6 . 119.4(4) yes C1 . C2 . C3 . 120.2(4) yes C1 . C2 . H21 . 119.9 no C3 . C2 . H21 . 119.9 no C2 . C3 . C4 . 120.2(4) yes C2 . C3 . H31 . 119.9 no C4 . C3 . H31 . 119.9 no C3 . C4 . C5 . 120.1(4) yes C3 . C4 . H41 . 119.9 no C5 . C4 . H41 . 119.9 no C4 . C5 . C6 . 119.9(4) yes C4 . C5 . H51 . 120.1 no C6 . C5 . H51 . 120.1 no C1 . C6 . C5 . 119.9(4) yes C1 . C6 . N1 . 116.0(3) yes C5 . C6 . N1 . 124.0(4) yes Ru1 . N1 . C6 . 110.6(2) yes Ru1 . N1 . C7 . 129.5(3) yes C6 . N1 . C7 . 118.8(3) yes N1 . C7 . C8 . 127.8(4) yes N1 . C7 . H71 . 116.1 no C8 . C7 . H71 . 116.1 no C7 . C8 . C9 . 113.6(4) yes C7 . C8 . C13 . 127.7(4) yes C9 . C8 . C13 . 118.8(4) yes C8 . C9 . C10 . 121.4(4) yes C8 . C9 . H91 . 119.3 no C10 . C9 . H91 . 119.3 no C9 . C10 . C11 . 119.9(4) yes C9 . C10 . H101 . 120.0 no C11 . C10 . H101 . 120.0 no C10 . C11 . C12 . 119.9(4) yes C10 . C11 . H111 . 120.0 no C12 . C11 . H111 . 120.0 no C11 . C12 . C13 . 121.6(4) yes C11 . C12 . H121 . 119.2 no C13 . C12 . H121 . 119.2 no C8 . C13 . C12 . 118.4(4) yes C8 . C13 . P1 . 121.7(3) yes C12 . C13 . P1 . 119.9(3) yes Ru1 . P1 . C13 . 108.73(13) yes Ru1 . P1 . C14 . 121.07(14) yes C13 . P1 . C14 . 104.71(19) yes Ru1 . P1 . C20 . 113.52(13) yes C13 . P1 . C20 . 104.11(19) yes C14 . P1 . C20 . 103.14(19) yes P1 . C14 . C15 . 119.5(3) yes P1 . C14 . C19 . 121.8(3) yes C15 . C14 . C19 . 118.8(4) yes C14 . C15 . C16 . 120.5(4) yes C14 . C15 . H151 . 119.8 no C16 . C15 . H151 . 119.8 no C15 . C16 . C17 . 120.5(4) yes C15 . C16 . H161 . 119.7 no C17 . C16 . H161 . 119.7 no C16 . C17 . C18 . 118.8(4) yes C16 . C17 . H171 . 120.6 no C18 . C17 . H171 . 120.6 no C17 . C18 . C19 . 121.1(4) yes C17 . C18 . H181 . 119.5 no C19 . C18 . H181 . 119.5 no C14 . C19 . C18 . 120.3(4) yes C14 . C19 . H191 . 119.9 no C18 . C19 . H191 . 119.9 no P1 . C20 . C21 . 118.1(3) yes P1 . C20 . C25 . 122.9(3) yes C21 . C20 . C25 . 118.9(4) yes C20 . C21 . C22 . 120.2(4) yes C20 . C21 . H211 . 119.9 no C22 . C21 . H211 . 119.9 no C21 . C22 . C23 . 120.7(4) yes C21 . C22 . H221 . 119.6 no C23 . C22 . H221 . 119.6 no C22 . C23 . C24 . 119.5(4) yes C22 . C23 . H231 . 120.2 no C24 . C23 . H231 . 120.2 no C23 . C24 . C25 . 120.2(4) yes C23 . C24 . H241 . 119.9 no C25 . C24 . H241 . 119.9 no C20 . C25 . C24 . 120.5(4) yes C20 . C25 . H251 . 119.7 no C24 . C25 . H251 . 119.7 no Ru1 . O2 . Ru2 . 81.11(9) yes Ru1 . O2 . C26 . 125.6(2) yes Ru2 . O2 . C26 . 109.3(2) yes O2 . C26 . C27 . 120.7(4) yes O2 . C26 . C31 . 120.3(4) yes C27 . C26 . C31 . 119.0(4) yes C26 . C27 . C28 . 119.9(4) yes C26 . C27 . H271 . 120.0 no C28 . C27 . H271 . 120.0 no C27 . C28 . C29 . 121.2(4) yes C27 . C28 . H281 . 119.4 no C29 . C28 . H281 . 119.4 no C28 . C29 . C30 . 119.4(4) yes C28 . C29 . H291 . 120.3 no C30 . C29 . H291 . 120.3 no C29 . C30 . C31 . 120.0(4) yes C29 . C30 . H301 . 120.0 no C31 . C30 . H301 . 120.0 no C26 . C31 . C30 . 120.3(4) yes C26 . C31 . N2 . 115.7(3) yes C30 . C31 . N2 . 124.0(4) yes Ru2 . N2 . C31 . 110.6(2) yes Ru2 . N2 . C32 . 129.3(3) yes C31 . N2 . C32 . 119.8(3) yes N2 . C32 . C33 . 128.8(4) yes N2 . C32 . H321 . 115.6 no C33 . C32 . H321 . 115.6 no C32 . C33 . C34 . 112.7(4) yes C32 . C33 . C38 . 129.4(4) yes C34 . C33 . C38 . 117.8(4) yes C33 . C34 . C35 . 121.4(4) yes C33 . C34 . H341 . 119.3 no C35 . C34 . H341 . 119.3 no C34 . C35 . C36 . 120.2(4) yes C34 . C35 . H351 . 119.9 no C36 . C35 . H351 . 119.9 no C35 . C36 . C37 . 119.0(4) yes C35 . C36 . H361 . 120.5 no C37 . C36 . H361 . 120.5 no C36 . C37 . C38 . 121.9(4) yes C36 . C37 . H371 . 119.1 no C38 . C37 . H371 . 119.1 no C33 . C38 . C37 . 119.6(4) yes C33 . C38 . P2 . 121.2(3) yes C37 . C38 . P2 . 119.0(3) yes Ru2 . P2 . C38 . 109.47(13) yes Ru2 . P2 . C39 . 120.08(14) yes C38 . P2 . C39 . 106.41(19) yes Ru2 . P2 . C45 . 112.36(14) yes C38 . P2 . C45 . 103.47(19) yes C39 . P2 . C45 . 103.6(2) yes P2 . C39 . C40 . 119.7(3) yes P2 . C39 . C44 . 121.0(3) yes C40 . C39 . C44 . 119.3(4) yes C39 . C40 . C41 . 120.4(4) yes C39 . C40 . H401 . 119.8 no C41 . C40 . H401 . 119.8 no C40 . C41 . C42 . 120.4(5) yes C40 . C41 . H411 . 119.8 no C42 . C41 . H411 . 119.8 no C41 . C42 . C43 . 119.8(5) yes C41 . C42 . H421 . 120.1 no C43 . C42 . H421 . 120.1 no C42 . C43 . C44 . 120.1(4) yes C42 . C43 . H431 . 119.9 no C44 . C43 . H431 . 119.9 no C39 . C44 . C43 . 119.9(4) yes C39 . C44 . H441 . 120.0 no C43 . C44 . H441 . 120.0 no P2 . C45 . C46 . 117.1(3) yes P2 . C45 . C50 . 123.9(3) yes C46 . C45 . C50 . 119.0(4) yes C45 . C46 . C47 . 119.6(5) yes C45 . C46 . H461 . 120.2 no C47 . C46 . H461 . 120.2 no C46 . C47 . C48 . 121.1(5) yes C46 . C47 . H471 . 119.4 no C48 . C47 . H471 . 119.4 no C47 . C48 . C49 . 119.0(5) yes C47 . C48 . H481 . 120.5 no C49 . C48 . H481 . 120.5 no C48 . C49 . C50 . 120.8(5) yes C48 . C49 . H491 . 119.6 no C50 . C49 . H491 . 119.6 no C45 . C50 . C49 . 120.5(5) yes C45 . C50 . H501 . 119.8 no C49 . C50 . H501 . 119.8 no C51 . O3 . H1 . 108.(4) yes O3 . C51 . H511 . 109.5 no O3 . C51 . H512 . 109.5 no H511 . C51 . H512 . 109.5 no O3 . C51 . H513 . 109.5 no H511 . C51 . H513 . 109.5 no H512 . C51 . H513 . 109.5 no #END data_complex4a _database_code_depnum_ccdc_archive 'CCDC 666146' #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed #============================================================= _cell_length_a 16.3162(2) _cell_angle_alpha 90 _cell_length_b 17.8674(3) _cell_angle_beta 95.0265(7) _cell_length_c 20.7202(3) _cell_angle_gamma 90 _cell_volume 6017.3 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_int_tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Cl ' 0.1320 0.1590 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'Ru ' -1.4200 0.8360 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum 'C30 H34 Cl3 N O3 P Ru' _chemical_formula_moiety 'C30 H34 Cl3 N O3 P Ru' _chemical_compound_source 'synthesis as described' _chemical_formula_weight 695.01 _cell_measurement_reflns_used 62008 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _cell_formula_units_Z 8 _exptl_crystal_description ' fragment ' _exptl_crystal_colour ' brown ' _exptl_crystal_size_min 0.08 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_max 0.14 _exptl_crystal_density_diffrn 1.534 _exptl_crystal_density_meas ? _exptl_crystal_F_000 2832.962 _exptl_absorpt_coefficient_mu 0.873 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_T_max 0.93 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 62008 _reflns_number_total 13700 #14138 uniqye reflections including absences _diffrn_reflns_av_R_equivalents 0.052 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _reflns_number_gt 8330 _diffrn_reflns_theta_min 5.12 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _reflns_limit_h_min -21 _reflns_limit_h_max 21 _reflns_limit_k_min 0 _reflns_limit_k_max 23 _reflns_limit_l_min 0 _reflns_limit_l_max 26 _refine_diff_density_min -0.94 _refine_diff_density_max 0.94 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 8330 _refine_ls_number_parameters 700 _refine_ls_R_factor_gt 0.0383 _refine_ls_wR_factor_ref 0.0467 _refine_ls_goodness_of_fit_ref 1.0300 _refine_ls_shift/su_max 0.043233 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979) 1.33 0.914 1.03 ; _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Ru1 0.131644(16) 0.298791(13) 0.605440(12) 0.0230 1.0000 Uani Cl1 0.26346(5) 0.35000(4) 0.60256(4) 0.0313 1.0000 Uani Cl2 0.16059(5) 0.18401(4) 0.55738(4) 0.0319 1.0000 Uani Cl3 0.07684(5) 0.41239(4) 0.63813(4) 0.0320 1.0000 Uani P1 0.16106(5) 0.25418(4) 0.70616(4) 0.0240 1.0000 Uani C1 0.0905(2) 0.17854(17) 0.72161(16) 0.0273 1.0000 Uani C2 0.1125(2) 0.12865(18) 0.77236(16) 0.0298 1.0000 Uani C3 0.0608(2) 0.07075(19) 0.78797(16) 0.0320 1.0000 Uani C4 -0.0152(2) 0.06141(19) 0.75328(17) 0.0363 1.0000 Uani C5 -0.0385(2) 0.1110(2) 0.70317(17) 0.0345 1.0000 Uani C6 0.0128(2) 0.16909(18) 0.68565(16) 0.0286 1.0000 Uani C7 -0.0219(2) 0.21194(18) 0.62986(16) 0.0292 1.0000 Uani N1 0.01149(16) 0.26105(14) 0.59544(13) 0.0259 1.0000 Uani C8 -0.0340(2) 0.29225(18) 0.53848(16) 0.0286 1.0000 Uani C9 -0.1192(2) 0.2864(2) 0.52522(17) 0.0341 1.0000 Uani C10 -0.1582(2) 0.3156(2) 0.46833(19) 0.0393 1.0000 Uani C11 -0.1108(2) 0.3512(2) 0.42441(17) 0.0394 1.0000 Uani C12 -0.0260(2) 0.3573(2) 0.43653(17) 0.0355 1.0000 Uani C13 0.0118(2) 0.32852(18) 0.49350(16) 0.0289 1.0000 Uani O1 0.09515(14) 0.33353(14) 0.50742(11) 0.0307 1.0000 Uani C14 0.26428(19) 0.21469(18) 0.72608(15) 0.0270 1.0000 Uani C15 0.2951(2) 0.1622(2) 0.68498(18) 0.0358 1.0000 Uani C16 0.3742(2) 0.1328(2) 0.69823(19) 0.0380 1.0000 Uani C17 0.4225(2) 0.1542(2) 0.75323(19) 0.0381 1.0000 Uani C18 0.3919(2) 0.2061(2) 0.7940(2) 0.0454 1.0000 Uani C19 0.3135(2) 0.2363(2) 0.78118(18) 0.0392 1.0000 Uani C20 0.1543(2) 0.31895(18) 0.77391(17) 0.0303 1.0000 Uani C21 0.1961(2) 0.3872(2) 0.77089(18) 0.0387 1.0000 Uani C22 0.2006(3) 0.4357(2) 0.8235(2) 0.0502 1.0000 Uani C23 0.1614(3) 0.4173(2) 0.8785(2) 0.0519 1.0000 Uani C24 0.1201(3) 0.3507(2) 0.88130(19) 0.0482 1.0000 Uani C25 0.1158(2) 0.3015(2) 0.82892(17) 0.0345 1.0000 Uani O2 0.1621(2) 0.43412(15) 0.44627(14) 0.0450 1.0000 Uani C26 0.1468(4) 0.5044(3) 0.4765(3) 0.0697 1.0000 Uani O3 0.3255(3) 0.4400(3) 0.4424(3) 0.1115 1.0000 Uani C27 0.3768(5) 0.3831(4) 0.4620(4) 0.0965 1.0000 Uani C28 0.4504(5) 0.3998(5) 0.5013(5) 0.1119 1.0000 Uani C29 0.3562(5) 0.4932(5) 0.3976(5) 0.1494 1.0000 Uani C30 0.3047(5) 0.4946(4) 0.3384(4) 0.0932 1.0000 Uani Ru2 0.631199(16) 0.315173(14) 0.107407(13) 0.0261 1.0000 Uani Cl4 0.76374(5) 0.36518(5) 0.10464(4) 0.0350 1.0000 Uani Cl5 0.65810(6) 0.20264(6) 0.05501(5) 0.0403 1.0000 Uani Cl6 0.57788(5) 0.42718(4) 0.14408(4) 0.0358 1.0000 Uani P2 0.66196(5) 0.26762(4) 0.20707(4) 0.0248 1.0000 Uani C31 0.5905(2) 0.19210(17) 0.22197(16) 0.0260 1.0000 Uani C32 0.6124(2) 0.14164(19) 0.27178(16) 0.0319 1.0000 Uani C33 0.5603(2) 0.08286(19) 0.28588(18) 0.0363 1.0000 Uani C34 0.4850(2) 0.0747(2) 0.25152(18) 0.0377 1.0000 Uani C35 0.4615(2) 0.1255(2) 0.20215(17) 0.0362 1.0000 Uani C36 0.5130(2) 0.18435(17) 0.18609(16) 0.0280 1.0000 Uani C37 0.47746(19) 0.22846(19) 0.13092(16) 0.0303 1.0000 Uani N2 0.51088(15) 0.27823(15) 0.09718(13) 0.0263 1.0000 Uani C38 0.4656(2) 0.30806(18) 0.04032(17) 0.0305 1.0000 Uani C39 0.3810(2) 0.30038(19) 0.02626(18) 0.0337 1.0000 Uani C40 0.3432(2) 0.3269(2) -0.03210(18) 0.0385 1.0000 Uani C41 0.3891(2) 0.3623(2) -0.07654(18) 0.0429 1.0000 Uani C42 0.4734(2) 0.3721(2) -0.06238(18) 0.0427 1.0000 Uani C43 0.5108(2) 0.3456(2) -0.00423(17) 0.0351 1.0000 Uani O4 0.59356(16) 0.35355(18) 0.01126(13) 0.0437 1.0000 Uani C44 0.76456(19) 0.22545(18) 0.22490(15) 0.0284 1.0000 Uani C45 0.7966(2) 0.1782(2) 0.18012(18) 0.0356 1.0000 Uani C46 0.8747(2) 0.1467(2) 0.19206(18) 0.0364 1.0000 Uani C47 0.9213(2) 0.1622(2) 0.24926(19) 0.0377 1.0000 Uani C48 0.8899(2) 0.2092(2) 0.2943(2) 0.0438 1.0000 Uani C49 0.8123(2) 0.2405(2) 0.28254(18) 0.0399 1.0000 Uani C50 0.6579(2) 0.33186(19) 0.27570(16) 0.0307 1.0000 Uani C51 0.7029(3) 0.3977(2) 0.2746(2) 0.0423 1.0000 Uani C52 0.7067(3) 0.4461(2) 0.3270(2) 0.0508 1.0000 Uani C53 0.6671(3) 0.4288(3) 0.3816(2) 0.0563 1.0000 Uani C54 0.6228(3) 0.3635(3) 0.38330(19) 0.0486 1.0000 Uani C55 0.6180(3) 0.3140(2) 0.33044(18) 0.0383 1.0000 Uani O5 0.66845(18) 0.43474(16) -0.06192(13) 0.0430 1.0000 Uani C56 0.6642 0.5065 -0.0329 0.0557 1.0000 Uani O6 0.8288 0.4302 -0.0793 0.0760 1.0000 Uani C57 0.8790(6) 0.4420(6) -0.0208(5) 0.060(3) 0.512(17) Uiso C58 0.9578(8) 0.3950(7) -0.0302(7) 0.079(4) 0.512(17) Uiso C157 0.887(1) 0.3830(9) -0.0370(8) 0.101(6) 0.488(17) Uiso C158 0.953(1) 0.4195(9) 0.0001(9) 0.091(5) 0.488(17) Uiso C59 0.8566(3) 0.4780(3) -0.1280(3) 0.0664 1.0000 Uani C60 0.7927(3) 0.4784(3) -0.1846(3) 0.0648 1.0000 Uani H1 0.118(3) 0.367(3) 0.484(2) 0.054(13) 1.0000 Uiso H2 0.216(3) 0.431(3) 0.449(2) 0.053(14) 1.0000 Uiso H3 0.619(3) 0.383(3) -0.012(3) 0.065(15) 1.0000 Uiso H4 0.730(4) 0.430(3) -0.065(3) 0.09(2) 1.0000 Uiso H21 0.1669 0.1348 0.7980 0.0356 1.0000 Uiso H31 0.0784 0.0358 0.8243 0.0383 1.0000 Uiso H41 -0.0525 0.0197 0.7641 0.0438 1.0000 Uiso H51 -0.0938 0.1050 0.6788 0.0414 1.0000 Uiso H71 -0.0811 0.2013 0.6163 0.0349 1.0000 Uiso H91 -0.1525 0.2609 0.5570 0.0408 1.0000 Uiso H101 -0.2191 0.3111 0.4590 0.0465 1.0000 Uiso H111 -0.1385 0.3728 0.3836 0.0467 1.0000 Uiso H121 0.0074 0.3821 0.4044 0.0424 1.0000 Uiso H151 0.2604 0.1453 0.6455 0.0425 1.0000 Uiso H161 0.3960 0.0960 0.6676 0.0456 1.0000 Uiso H171 0.4786 0.1323 0.7633 0.0453 1.0000 Uiso H181 0.4267 0.2224 0.8336 0.0535 1.0000 Uiso H191 0.2925 0.2736 0.8117 0.0465 1.0000 Uiso H211 0.2226 0.4011 0.7308 0.0459 1.0000 Uiso H221 0.2319 0.4837 0.8220 0.0591 1.0000 Uiso H231 0.1635 0.4527 0.9160 0.0611 1.0000 Uiso H241 0.0928 0.3374 0.9211 0.0580 1.0000 Uiso H251 0.0849 0.2533 0.8311 0.0412 1.0000 Uiso H261 0.0866 0.5097 0.4811 0.0830 1.0000 Uiso H262 0.1778 0.5063 0.5203 0.0830 1.0000 Uiso H263 0.1655 0.5462 0.4492 0.0830 1.0000 Uiso H271 0.3445 0.3475 0.4871 0.1192 1.0000 Uiso H272 0.3932 0.3579 0.4221 0.1192 1.0000 Uiso H281 0.4815 0.3524 0.5117 0.1333 1.0000 Uiso H282 0.4364 0.4241 0.5424 0.1333 1.0000 Uiso H283 0.4851 0.4345 0.4774 0.1333 1.0000 Uiso H291 0.3575 0.5442 0.4176 0.1749 1.0000 Uiso H292 0.4131 0.4784 0.3884 0.1749 1.0000 Uiso H301 0.3268 0.5316 0.3082 0.1151 1.0000 Uiso H302 0.2477 0.5095 0.3474 0.1151 1.0000 Uiso H303 0.3034 0.4438 0.3182 0.1151 1.0000 Uiso H321 0.6665 0.1476 0.2980 0.0385 1.0000 Uiso H331 0.5779 0.0466 0.3211 0.0441 1.0000 Uiso H341 0.4474 0.0330 0.2617 0.0454 1.0000 Uiso H351 0.4063 0.1199 0.1775 0.0431 1.0000 Uiso H371 0.4181 0.2182 0.1176 0.0365 1.0000 Uiso H391 0.3472 0.2757 0.0582 0.0404 1.0000 Uiso H401 0.2825 0.3204 -0.0421 0.0456 1.0000 Uiso H411 0.3616 0.3806 -0.1186 0.0508 1.0000 Uiso H421 0.5067 0.3981 -0.0939 0.0510 1.0000 Uiso H451 0.7630 0.1667 0.1386 0.0425 1.0000 Uiso H461 0.8968 0.1129 0.1592 0.0439 1.0000 Uiso H471 0.9773 0.1396 0.2582 0.0450 1.0000 Uiso H481 0.9237 0.2208 0.3357 0.0518 1.0000 Uiso H491 0.7904 0.2740 0.3156 0.0472 1.0000 Uiso H511 0.7326 0.4103 0.2358 0.0503 1.0000 Uiso H521 0.7382 0.4939 0.3255 0.0598 1.0000 Uiso H531 0.6708 0.4636 0.4195 0.0662 1.0000 Uiso H541 0.5938 0.3511 0.4225 0.0580 1.0000 Uiso H551 0.5861 0.2664 0.3321 0.0458 1.0000 Uiso H571 0.8928 0.4962 -0.0147 0.0724 0.5121 Uiso H572 0.8511 0.4235 0.0173 0.0724 0.5121 Uiso H581 0.9975 0.3998 0.0092 0.0944 0.5121 Uiso H582 0.9840 0.4139 -0.0689 0.0944 0.5121 Uiso H583 0.9424 0.3412 -0.0369 0.0944 0.5121 Uiso H1571 0.9114 0.3455 -0.0655 0.1214 0.4879 Uiso H1572 0.8535 0.3564 -0.0057 0.1214 0.4879 Uiso H1581 0.9869 0.3815 0.0261 0.1097 0.4879 Uiso H1582 0.9886 0.4459 -0.0297 0.1097 0.4879 Uiso H1583 0.9308 0.4568 0.0300 0.1097 0.4879 Uiso H591 0.9099 0.4590 -0.1419 0.0813 1.0000 Uiso H592 0.8645 0.5299 -0.1105 0.0813 1.0000 Uiso H601 0.8111 0.5117 -0.2193 0.0798 1.0000 Uiso H602 0.7849 0.4264 -0.2018 0.0798 1.0000 Uiso H603 0.7395 0.4974 -0.1704 0.0798 1.0000 Uiso H561 0.6064 0.5168 -0.0231 0.0671 1.0000 Uiso H562 0.6822 0.5455 -0.0633 0.0671 1.0000 Uiso H563 0.7012 0.5078 0.0082 0.0671 1.0000 Uiso 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 0.01609(14) 0.03197(13) 0.02105(14) 0.00187(9) 0.0017(1) 0.00098(9) Cl1 0.0187(4) 0.0400(4) 0.0353(4) 0.0020(3) 0.0024(3) -0.0021(3) Cl2 0.0266(5) 0.0404(4) 0.0285(4) -0.0055(3) 0.0017(3) 0.0040(3) Cl3 0.0280(4) 0.0350(4) 0.0328(4) 0.0012(3) 0.0023(3) 0.0057(3) P1 0.0175(4) 0.0318(4) 0.0223(4) 0.0007(3) -0.0002(3) 0.0021(3) C1 0.0205(16) 0.0350(16) 0.0270(16) 0.0038(12) 0.0055(13) 0.0016(12) C2 0.0253(17) 0.0368(16) 0.0270(16) 0.0030(12) 0.0001(13) 0.0040(12) C3 0.0315(19) 0.0400(17) 0.0243(16) 0.0050(12) 0.0015(13) 0.0054(13) C4 0.038(2) 0.0383(17) 0.0333(18) 0.0076(14) 0.0056(15) -0.0050(14) C5 0.0254(17) 0.0445(19) 0.0336(18) 0.0061(14) 0.0023(14) -0.0047(13) C6 0.0244(17) 0.0356(16) 0.0261(16) 0.0042(12) 0.0037(13) 0.0003(12) C7 0.0199(16) 0.0375(16) 0.0300(17) 0.0021(13) 0.0016(13) -0.0039(12) N1 0.0201(13) 0.0345(14) 0.0228(13) 0.001(1) 0.001(1) 0.003(1) C8 0.0178(16) 0.0405(17) 0.0266(16) 0.0049(13) -0.0023(13) 0.0016(12) C9 0.0219(17) 0.0483(19) 0.0317(18) 0.0054(14) -0.0005(13) -0.0011(14) C10 0.0233(19) 0.058(2) 0.035(2) 0.0039(15) -0.0076(15) 0.0028(14) C11 0.0327(19) 0.058(2) 0.0256(17) 0.0050(15) -0.0065(14) 0.0014(16) C12 0.0305(18) 0.0465(19) 0.0289(17) 0.0067(14) -0.0010(14) -0.0003(14) C13 0.0235(16) 0.0393(16) 0.0239(15) 0.0007(12) 0.0019(12) 0.0005(12) O1 0.0201(12) 0.0470(13) 0.0251(12) 0.009(1) 0.0026(9) -0.001(1) C14 0.0208(16) 0.0348(16) 0.0256(15) 0.0060(12) 0.0040(12) 0.0042(12) C15 0.0272(18) 0.0446(19) 0.0343(18) -0.0055(14) -0.0041(14) 0.0094(14) C16 0.0276(18) 0.0384(18) 0.048(2) -0.0016(15) 0.0036(16) 0.0082(13) C17 0.0222(17) 0.0440(19) 0.047(2) 0.0063(15) -0.0019(15) 0.0039(13) C18 0.028(2) 0.063(2) 0.043(2) -0.0001(18) -0.0110(17) 0.0064(16) C19 0.0245(18) 0.053(2) 0.038(2) -0.0077(16) -0.0057(15) 0.0074(14) C20 0.0257(17) 0.0372(16) 0.0269(17) -0.0031(12) -0.0035(13) 0.0070(12) C21 0.041(2) 0.0395(18) 0.0344(19) 0.0001(14) -0.0045(16) 0.0063(15) C22 0.060(3) 0.043(2) 0.044(2) -0.0084(17) -0.012(2) 0.0035(18) C23 0.058(3) 0.059(3) 0.035(2) -0.0149(17) -0.0128(19) 0.017(2) C24 0.052(2) 0.064(3) 0.0285(18) -0.0088(17) 0.0047(17) 0.011(2) C25 0.026(2) 0.051(2) 0.0255(18) -0.0036(13) -0.0008(14) 0.0045(13) O2 0.0434(17) 0.0487(15) 0.0422(16) 0.0114(12) -0.0005(13) -0.0089(12) C26 0.103(5) 0.044(2) 0.061(3) 0.004(2) -0.001(3) -0.005(2) O3 0.057(2) 0.110(3) 0.164(5) 0.097(3) -0.013(3) -0.020(2) C27 0.123(6) 0.088(4) 0.087(5) 0.029(4) 0.056(5) 0.011(4) C28 0.064(4) 0.127(6) 0.143(7) 0.068(5) -0.005(4) 0.012(4) C29 0.084(5) 0.156(7) 0.20(1) 0.134(7) -0.049(6) -0.059(5) C30 0.097(5) 0.082(4) 0.109(5) 0.045(4) 0.056(4) 0.024(3) Ru2 0.01613(14) 0.04029(15) 0.02164(14) 0.0032(1) 0.0012(1) -0.00248(9) Cl4 0.0182(4) 0.0502(5) 0.0364(4) 0.0035(3) 0.0011(3) -0.0062(3) Cl5 0.0249(5) 0.0633(6) 0.0327(5) -0.0153(4) 0.0019(4) -0.0008(3) Cl6 0.0288(4) 0.0364(4) 0.0420(5) 0.0067(3) 0.0020(4) 0.0016(3) P2 0.0192(4) 0.0346(4) 0.0206(4) -0.0001(3) 0.0011(3) 0.0003(3) C31 0.0186(17) 0.0368(16) 0.0227(16) 0.0021(11) 0.0031(13) 0.0028(11) C32 0.0259(17) 0.0422(18) 0.0281(17) 0.0045(13) 0.0047(13) 0.0035(13) C33 0.036(2) 0.0386(18) 0.0353(19) 0.0076(14) 0.0094(15) 0.0043(14) C34 0.0305(19) 0.0458(19) 0.0373(19) 0.0094(15) 0.0062(15) -0.0049(14) C35 0.0280(18) 0.0471(19) 0.0327(18) 0.0056(14) -0.0012(14) -0.0069(14) C36 0.0252(18) 0.0378(17) 0.0210(15) 0.0015(11) 0.0023(13) -0.0031(12) C37 0.0198(16) 0.0422(17) 0.0293(16) 0.0026(13) 0.0043(13) -0.0041(12) N2 0.0137(12) 0.0414(14) 0.0237(13) 0.000(1) 0.000(1) -0.001(1) C38 0.0229(18) 0.0413(18) 0.0274(17) 0.0030(12) 0.0017(14) -0.0009(12) C39 0.0239(18) 0.0450(19) 0.0323(18) 0.0057(13) 0.0033(14) -0.0036(13) C40 0.0225(18) 0.056(2) 0.036(2) 0.0067(16) -0.0055(15) -0.0045(15) C41 0.031(2) 0.064(2) 0.0324(19) 0.0107(16) -0.0063(15) -0.0025(16) C42 0.032(2) 0.069(3) 0.0273(18) 0.0118(16) -0.0015(15) -0.0064(16) C43 0.0190(16) 0.059(2) 0.0261(16) 0.0077(14) -0.0023(13) -0.0035(14) O4 0.0217(13) 0.079(2) 0.0298(13) 0.0200(13) -0.000(1) -0.0112(12) C44 0.0197(15) 0.0375(16) 0.0278(16) 0.0039(12) 0.0008(12) -0.0036(12) C45 0.0274(19) 0.0461(19) 0.0328(19) -0.0046(14) -0.0006(15) 0.0021(14) C46 0.0269(18) 0.0440(19) 0.0389(19) -0.0015(14) 0.0056(15) 0.0051(14) C47 0.0195(16) 0.0433(19) 0.050(2) 0.0057(15) -0.0005(15) 0.0018(13) C48 0.026(2) 0.060(2) 0.044(2) -0.0057(17) -0.0079(16) 0.0086(16) C49 0.0285(18) 0.054(2) 0.036(2) -0.0070(15) -0.0072(15) 0.0065(15) C50 0.0252(17) 0.0417(17) 0.0241(16) -0.0020(13) -0.0030(13) 0.0076(13) C51 0.047(2) 0.0368(18) 0.042(2) -0.0006(15) -0.0029(17) 0.0034(15) C52 0.062(3) 0.042(2) 0.046(2) -0.0074(17) -0.011(2) 0.0042(18) C53 0.062(3) 0.060(3) 0.043(2) -0.0190(19) -0.015(2) 0.023(2) C54 0.045(2) 0.069(3) 0.0304(19) -0.0111(18) -0.0012(17) 0.018(2) C55 0.032(2) 0.055(2) 0.0276(19) -0.0015(14) 0.0011(16) 0.0071(14) O5 0.0368(16) 0.0549(16) 0.0381(14) 0.0078(11) 0.0077(12) -0.0103(12) C56 0.0578 0.0550 0.0551 0.0062 0.0081 0.0029 O6 0.0465 0.1008 0.0845 0.0256 0.0282 -0.0059 C59 0.061(3) 0.056(3) 0.086(4) -0.005(2) 0.030(3) -0.019(2) C60 0.062(3) 0.059(3) 0.078(4) 0.018(2) 0.035(3) 0.006(2) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 . Cl1 . 2.3428(8) yes Ru1 . Cl2 . 2.3458(8) yes Ru1 . Cl3 . 2.3419(8) yes Ru1 . P1 . 2.2463(8) yes Ru1 . N1 . 2.066(3) yes Ru1 . O1 . 2.157(2) yes P1 . C1 . 1.821(3) yes P1 . C14 . 1.839(3) yes P1 . C20 . 1.830(3) yes C1 . C2 . 1.401(4) yes C1 . C6 . 1.424(5) yes C2 . C3 . 1.391(5) yes C2 . H21 . 1.000 no C3 . C4 . 1.387(5) yes C3 . H31 . 1.000 no C4 . C5 . 1.393(5) yes C4 . H41 . 1.000 no C5 . C6 . 1.400(5) yes C5 . H51 . 1.000 no C6 . C7 . 1.459(4) yes C7 . N1 . 1.282(4) yes C7 . H71 . 1.000 no N1 . C8 . 1.450(4) yes C8 . C9 . 1.396(5) yes C8 . C13 . 1.403(5) yes C9 . C10 . 1.391(5) yes C9 . H91 . 1.000 no C10 . C11 . 1.398(5) yes C10 . H101 . 1.000 no C11 . C12 . 1.389(5) yes C11 . H111 . 1.000 no C12 . C13 . 1.382(5) yes C12 . H121 . 1.000 no C13 . O1 . 1.368(4) yes O1 . H1 . 0.87(5) yes C14 . C15 . 1.390(5) yes C14 . C19 . 1.391(5) yes C15 . C16 . 1.397(5) yes C15 . H151 . 1.000 no C16 . C17 . 1.381(5) yes C16 . H161 . 1.000 no C17 . C18 . 1.377(6) yes C17 . H171 . 1.000 no C18 . C19 . 1.393(5) yes C18 . H181 . 1.000 no C19 . H191 . 1.000 no C20 . C21 . 1.402(5) yes C20 . C25 . 1.384(5) yes C21 . C22 . 1.390(5) yes C21 . H211 . 1.000 no C22 . C23 . 1.393(7) yes C22 . H221 . 1.000 no C23 . C24 . 1.372(7) yes C23 . H231 . 1.000 no C24 . C25 . 1.394(5) yes C24 . H241 . 1.000 no C25 . H251 . 1.000 no O2 . C26 . 1.434(6) yes O2 . H2 . 0.88(5) yes C26 . H261 . 1.000 no C26 . H262 . 1.000 no C26 . H263 . 1.000 no O3 . C27 . 1.356(8) yes O3 . C29 . 1.448(7) yes C27 . C28 . 1.422(11) yes C27 . H271 . 1.000 no C27 . H272 . 1.000 no C28 . H281 . 1.000 no C28 . H282 . 1.00 no C28 . H283 . 1.000 no C29 . C30 . 1.425(11) yes C29 . H291 . 1.000 no C29 . H292 . 1.00 no C30 . H301 . 1.000 no C30 . H302 . 1.000 no C30 . H303 . 1.000 no Ru2 . Cl4 . 2.3452(8) yes Ru2 . Cl5 . 2.3447(9) yes Ru2 . Cl6 . 2.3356(9) yes Ru2 . P2 . 2.2488(8) yes Ru2 . N2 . 2.064(2) yes Ru2 . O4 . 2.145(3) yes P2 . C31 . 1.827(3) yes P2 . C44 . 1.843(3) yes P2 . C50 . 1.833(3) yes C31 . C32 . 1.393(4) yes C31 . C36 . 1.416(5) yes C32 . C33 . 1.398(5) yes C32 . H321 . 1.000 no C33 . C34 . 1.372(5) yes C33 . H331 . 1.000 no C34 . C35 . 1.396(5) yes C34 . H341 . 1.000 no C35 . C36 . 1.404(5) yes C35 . H351 . 1.000 no C36 . C37 . 1.466(4) yes C37 . N2 . 1.282(4) yes C37 . H371 . 1.000 no N2 . C38 . 1.437(4) yes C38 . C39 . 1.393(5) yes C38 . C43 . 1.402(5) yes C39 . C40 . 1.392(5) yes C39 . H391 . 1.000 no C40 . C41 . 1.389(5) yes C40 . H401 . 1.000 no C41 . C42 . 1.393(5) yes C41 . H411 . 1.000 no C42 . C43 . 1.386(5) yes C42 . H421 . 1.000 no C43 . O4 . 1.367(4) yes O4 . H3 . 0.84(5) yes C44 . C45 . 1.389(5) yes C44 . C49 . 1.394(5) yes C45 . C46 . 1.396(5) yes C45 . H451 . 1.000 no C46 . C47 . 1.379(5) yes C46 . H461 . 1.000 no C47 . C48 . 1.387(6) yes C47 . H471 . 1.000 no C48 . C49 . 1.386(5) yes C48 . H481 . 1.000 no C49 . H491 . 1.000 no C50 . C51 . 1.388(5) yes C50 . C55 . 1.393(5) yes C51 . C52 . 1.385(6) yes C51 . H511 . 1.000 no C52 . C53 . 1.385(7) yes C52 . H521 . 1.000 no C53 . C54 . 1.375(7) yes C53 . H531 . 1.000 no C54 . C55 . 1.403(5) yes C54 . H541 . 1.000 no C55 . H551 . 1.000 no O5 . C56 . 1.421(3) yes O5 . H4 . 1.02(7) yes C56 . H561 . 1.000 no C56 . H562 . 1.000 no C56 . H563 . 1.000 no O6 . C57 . 1.42(1) yes O6 . C157 . 1.494(16) yes O6 . C59 . 1.425(5) yes C57 . C58 . 1.562(17) yes C57 . H571 . 1.00 no C57 . H572 . 1.00 no C58 . H581 . 1.000 no C58 . H582 . 1.000 no C58 . H583 . 1.000 no C157 . C158 . 1.43(2) yes C157 . H1571 . 1.000 no C157 . H1572 . 1.000 no C158 . H1581 . 1.000 no C158 . H1582 . 1.000 no C158 . H1583 . 1.000 no C59 . C60 . 1.499(9) yes C59 . H591 . 1.000 no C59 . H592 . 1.000 no C60 . H601 . 1.000 no C60 . H602 . 1.000 no C60 . H603 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl1 . Ru1 . Cl2 . 96.38(3) yes Cl1 . Ru1 . Cl3 . 92.49(3) yes Cl2 . Ru1 . Cl3 . 167.60(3) yes Cl1 . Ru1 . P1 . 92.31(3) yes Cl2 . Ru1 . P1 . 92.84(3) yes Cl3 . Ru1 . P1 . 95.44(3) yes Cl1 . Ru1 . N1 . 171.85(7) yes Cl2 . Ru1 . N1 . 84.07(7) yes Cl3 . Ru1 . N1 . 85.92(7) yes P1 . Ru1 . N1 . 95.79(7) yes Cl1 . Ru1 . O1 . 92.40(7) yes Cl2 . Ru1 . O1 . 84.32(7) yes Cl3 . Ru1 . O1 . 86.68(7) yes P1 . Ru1 . O1 . 174.74(7) yes N1 . Ru1 . O1 . 79.5(1) yes Ru1 . P1 . C1 . 109.85(11) yes Ru1 . P1 . C14 . 117.5(1) yes C1 . P1 . C14 . 104.85(15) yes Ru1 . P1 . C20 . 117.77(11) yes C1 . P1 . C20 . 104.65(16) yes C14 . P1 . C20 . 100.73(15) yes P1 . C1 . C2 . 118.7(3) yes P1 . C1 . C6 . 122.9(2) yes C2 . C1 . C6 . 118.4(3) yes C1 . C2 . C3 . 121.8(3) yes C1 . C2 . H21 . 119.1 no C3 . C2 . H21 . 119.1 no C2 . C3 . C4 . 120.1(3) yes C2 . C3 . H31 . 119.9 no C4 . C3 . H31 . 119.9 no C3 . C4 . C5 . 118.9(3) yes C3 . C4 . H41 . 120.6 no C5 . C4 . H41 . 120.6 no C4 . C5 . C6 . 122.3(3) yes C4 . C5 . H51 . 118.8 no C6 . C5 . H51 . 118.8 no C1 . C6 . C5 . 118.5(3) yes C1 . C6 . C7 . 128.2(3) yes C5 . C6 . C7 . 113.3(3) yes C6 . C7 . N1 . 130.2(3) yes C6 . C7 . H71 . 114.9 no N1 . C7 . H71 . 114.9 no Ru1 . N1 . C7 . 127.8(2) yes Ru1 . N1 . C8 . 111.7(2) yes C7 . N1 . C8 . 120.3(3) yes N1 . C8 . C9 . 124.1(3) yes N1 . C8 . C13 . 117.0(3) yes C9 . C8 . C13 . 118.9(3) yes C8 . C9 . C10 . 120.8(3) yes C8 . C9 . H91 . 119.6 no C10 . C9 . H91 . 119.6 no C9 . C10 . C11 . 119.0(3) yes C9 . C10 . H101 . 120.5 no C11 . C10 . H101 . 120.5 no C10 . C11 . C12 . 121.1(3) yes C10 . C11 . H111 . 119.5 no C12 . C11 . H111 . 119.5 no C11 . C12 . C13 . 119.3(3) yes C11 . C12 . H121 . 120.4 no C13 . C12 . H121 . 120.4 no C8 . C13 . C12 . 121.0(3) yes C8 . C13 . O1 . 117.9(3) yes C12 . C13 . O1 . 121.1(3) yes Ru1 . O1 . C13 . 111.53(19) yes Ru1 . O1 . H1 . 129.(3) yes C13 . O1 . H1 . 113.(3) yes P1 . C14 . C15 . 119.7(2) yes P1 . C14 . C19 . 121.9(3) yes C15 . C14 . C19 . 118.4(3) yes C14 . C15 . C16 . 120.7(3) yes C14 . C15 . H151 . 119.6 no C16 . C15 . H151 . 119.6 no C15 . C16 . C17 . 120.6(3) yes C15 . C16 . H161 . 119.7 no C17 . C16 . H161 . 119.7 no C16 . C17 . C18 . 118.7(3) yes C16 . C17 . H171 . 120.6 no C18 . C17 . H171 . 120.6 no C17 . C18 . C19 . 121.4(4) yes C17 . C18 . H181 . 119.3 no C19 . C18 . H181 . 119.3 no C14 . C19 . C18 . 120.2(3) yes C14 . C19 . H191 . 119.9 no C18 . C19 . H191 . 119.9 no P1 . C20 . C21 . 117.0(3) yes P1 . C20 . C25 . 123.4(3) yes C21 . C20 . C25 . 119.4(3) yes C20 . C21 . C22 . 120.0(4) yes C20 . C21 . H211 . 120.0 no C22 . C21 . H211 . 120.0 no C21 . C22 . C23 . 119.8(4) yes C21 . C22 . H221 . 120.1 no C23 . C22 . H221 . 120.1 no C22 . C23 . C24 . 120.1(4) yes C22 . C23 . H231 . 119.9 no C24 . C23 . H231 . 119.9 no C23 . C24 . C25 . 120.4(4) yes C23 . C24 . H241 . 119.8 no C25 . C24 . H241 . 119.8 no C20 . C25 . C24 . 120.2(4) yes C20 . C25 . H251 . 119.9 no C24 . C25 . H251 . 119.9 no C26 . O2 . H2 . 104.(3) yes O2 . C26 . H261 . 109.5 no O2 . C26 . H262 . 109.5 no H261 . C26 . H262 . 109.5 no O2 . C26 . H263 . 109.5 no H261 . C26 . H263 . 109.5 no H262 . C26 . H263 . 109.5 no C27 . O3 . C29 . 116.4(6) yes O3 . C27 . C28 . 118.8(7) yes O3 . C27 . H271 . 107.1 no C28 . C27 . H271 . 107.1 no O3 . C27 . H272 . 107.1 no C28 . C27 . H272 . 107.1 no H271 . C27 . H272 . 109.5 no C27 . C28 . H281 . 109.5 no C27 . C28 . H282 . 109.5 no H281 . C28 . H282 . 109.5 no C27 . C28 . H283 . 109.5 no H281 . C28 . H283 . 109.5 no H282 . C28 . H283 . 109.5 no O3 . C29 . C30 . 110.7(6) yes O3 . C29 . H291 . 109.2 no C30 . C29 . H291 . 109.2 no O3 . C29 . H292 . 109.2 no C30 . C29 . H292 . 109.2 no H291 . C29 . H292 . 109.5 no C29 . C30 . H301 . 109.5 no C29 . C30 . H302 . 109.5 no H301 . C30 . H302 . 109.5 no C29 . C30 . H303 . 109.5 no H301 . C30 . H303 . 109.5 no H302 . C30 . H303 . 109.5 no Cl4 . Ru2 . Cl5 . 96.02(3) yes Cl4 . Ru2 . Cl6 . 92.98(3) yes Cl5 . Ru2 . Cl6 . 167.31(3) yes Cl4 . Ru2 . P2 . 91.96(3) yes Cl5 . Ru2 . P2 . 93.75(3) yes Cl6 . Ru2 . P2 . 94.84(3) yes Cl4 . Ru2 . N2 . 171.87(8) yes Cl5 . Ru2 . N2 . 83.87(8) yes Cl6 . Ru2 . N2 . 85.95(8) yes P2 . Ru2 . N2 . 96.15(8) yes Cl4 . Ru2 . O4 . 92.59(7) yes Cl5 . Ru2 . O4 . 83.92(9) yes Cl6 . Ru2 . O4 . 86.78(9) yes P2 . Ru2 . O4 . 175.08(8) yes N2 . Ru2 . O4 . 79.3(1) yes Ru2 . P2 . C31 . 109.86(11) yes Ru2 . P2 . C44 . 117.65(11) yes C31 . P2 . C44 . 104.25(14) yes Ru2 . P2 . C50 . 117.09(11) yes C31 . P2 . C50 . 105.32(16) yes C44 . P2 . C50 . 101.22(15) yes P2 . C31 . C32 . 118.5(3) yes P2 . C31 . C36 . 122.5(2) yes C32 . C31 . C36 . 119.0(3) yes C31 . C32 . C33 . 121.3(3) yes C31 . C32 . H321 . 119.4 no C33 . C32 . H321 . 119.4 no C32 . C33 . C34 . 120.3(3) yes C32 . C33 . H331 . 119.9 no C34 . C33 . H331 . 119.9 no C33 . C34 . C35 . 119.2(3) yes C33 . C34 . H341 . 120.4 no C35 . C34 . H341 . 120.4 no C34 . C35 . C36 . 121.9(3) yes C34 . C35 . H351 . 119.0 no C36 . C35 . H351 . 119.0 no C31 . C36 . C35 . 118.3(3) yes C31 . C36 . C37 . 129.1(3) yes C35 . C36 . C37 . 112.5(3) yes C36 . C37 . N2 . 129.8(3) yes C36 . C37 . H371 . 115.1 no N2 . C37 . H371 . 115.1 no Ru2 . N2 . C37 . 127.7(2) yes Ru2 . N2 . C38 . 112.4(2) yes C37 . N2 . C38 . 119.5(3) yes N2 . C38 . C39 . 124.3(3) yes N2 . C38 . C43 . 117.1(3) yes C39 . C38 . C43 . 118.6(3) yes C38 . C39 . C40 . 120.3(3) yes C38 . C39 . H391 . 119.9 no C40 . C39 . H391 . 119.9 no C39 . C40 . C41 . 120.5(3) yes C39 . C40 . H401 . 119.7 no C41 . C40 . H401 . 119.7 no C40 . C41 . C42 . 119.9(3) yes C40 . C41 . H411 . 120.1 no C42 . C41 . H411 . 120.1 no C41 . C42 . C43 . 119.5(3) yes C41 . C42 . H421 . 120.3 no C43 . C42 . H421 . 120.3 no C38 . C43 . C42 . 121.3(3) yes C38 . C43 . O4 . 117.5(3) yes C42 . C43 . O4 . 121.3(3) yes Ru2 . O4 . C43 . 112.4(2) yes Ru2 . O4 . H3 . 129.(4) yes C43 . O4 . H3 . 117.(4) yes P2 . C44 . C45 . 120.1(3) yes P2 . C44 . C49 . 121.5(3) yes C45 . C44 . C49 . 118.3(3) yes C44 . C45 . C46 . 121.2(3) yes C44 . C45 . H451 . 119.4 no C46 . C45 . H451 . 119.4 no C45 . C46 . C47 . 119.9(3) yes C45 . C46 . H461 . 120.1 no C47 . C46 . H461 . 120.1 no C46 . C47 . C48 . 119.4(3) yes C46 . C47 . H471 . 120.3 no C48 . C47 . H471 . 120.3 no C47 . C48 . C49 . 120.8(4) yes C47 . C48 . H481 . 119.6 no C49 . C48 . H481 . 119.6 no C44 . C49 . C48 . 120.4(3) yes C44 . C49 . H491 . 119.8 no C48 . C49 . H491 . 119.8 no P2 . C50 . C51 . 117.6(3) yes P2 . C50 . C55 . 122.7(3) yes C51 . C50 . C55 . 119.5(3) yes C50 . C51 . C52 . 120.2(4) yes C50 . C51 . H511 . 119.9 no C52 . C51 . H511 . 119.9 no C51 . C52 . C53 . 120.6(4) yes C51 . C52 . H521 . 119.7 no C53 . C52 . H521 . 119.7 no C52 . C53 . C54 . 119.6(4) yes C52 . C53 . H531 . 120.2 no C54 . C53 . H531 . 120.2 no C53 . C54 . C55 . 120.5(4) yes C53 . C54 . H541 . 119.8 no C55 . C54 . H541 . 119.8 no C50 . C55 . C54 . 119.5(4) yes C50 . C55 . H551 . 120.2 no C54 . C55 . H551 . 120.2 no C56 . O5 . H4 . 101.(4) yes O5 . C56 . H561 . 109.47 no O5 . C56 . H562 . 109.5 no H561 . C56 . H562 . 109.476 no O5 . C56 . H563 . 109.47 no H561 . C56 . H563 . 109.476 no H562 . C56 . H563 . 109.476 no C57 . O6 . C59 . 108.7(5) yes C157 . O6 . C59 . 122.0(7) yes O6 . C57 . C58 . 103.5(8) yes O6 . C57 . H571 . 110.9 no C58 . C57 . H571 . 110.9 no O6 . C57 . H572 . 110.9 no C58 . C57 . H572 . 110.9 no H571 . C57 . H572 . 109.5 no C57 . C58 . H581 . 109.4 no C57 . C58 . H582 . 109.5 no H581 . C58 . H582 . 109.5 no C57 . C58 . H583 . 109.5 no H581 . C58 . H583 . 109.5 no H582 . C58 . H583 . 109.5 no O6 . C157 . C158 . 118.0(12) yes O6 . C157 . H1571 . 107.3 no C158 . C157 . H1571 . 107.3 no O6 . C157 . H1572 . 107.3 no C158 . C157 . H1572 . 107.3 no H1571 . C157 . H1572 . 109.5 no C157 . C158 . H1581 . 109.5 no C157 . C158 . H1582 . 109.5 no H1581 . C158 . H1582 . 109.5 no C157 . C158 . H1583 . 109.4 no H1581 . C158 . H1583 . 109.4 no H1582 . C158 . H1583 . 109.4 no O6 . C59 . C60 . 108.3(4) yes O6 . C59 . H591 . 109.8 no C60 . C59 . H591 . 109.8 no O6 . C59 . H592 . 109.8 no C60 . C59 . H592 . 109.8 no H591 . C59 . H592 . 109.5 no C59 . C60 . H601 . 109.5 no C59 . C60 . H602 . 109.5 no H601 . C60 . H602 . 109.5 no C59 . C60 . H603 . 109.5 no H601 . C60 . H603 . 109.5 no H602 . C60 . H603 . 109.5 no loop_ _geom_hbond_atom_site_label_d _geom_hbond_atom_site_label_h _geom_hbond_atom_site_label_a _geom_hbond_distance_dh _geom_hbond_distance_ha _geom_hbond_distance_da _geom_hbond_angle_dha _geom_hbond_publ_flag O1 H1 O2 0.87(5) 1.64(5) 2.504(5) 175.(5) yes O2 H2 O3 0.88(5) 1.81(5) 2.677(5) 167.(5) yes O4 H3 O5 0.84(5) 1.65(6) 2.494(4) 176.(5) yes O5 H4 O6 1.02(7) 1.66(7) 2.674(3) 172.(6) yes #END data_complex5 _database_code_depnum_ccdc_archive 'CCDC 666147' #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref #============================================================= _cell_length_a 16.4446(2) _cell_angle_alpha 90 _cell_length_b 12.5025(2) _cell_angle_beta 93.0930(7) _cell_length_c 20.7078(4) _cell_angle_gamma 90 _cell_volume 4251.3 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'Ru ' -1.4200 0.8360 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C51.63 H44.51 N2 O3.63 P2 Ru1 ' _chemical_formula_moiety ' C51.63 H44.51 N2 O3.63 P2 Ru1 ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 914.03 _cell_measurement_reflns_used 45136 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _cell_formula_units_Z 4 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' dark red ' _exptl_crystal_size_min 0.04 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_max 0.30 _exptl_crystal_density_diffrn 1.428 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1880.535 _exptl_absorpt_coefficient_mu 0.493 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_T_max 0.98 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 45136 _reflns_number_total 9654 #10081 unique reflections including absences _diffrn_reflns_av_R_equivalents 0.051 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _reflns_number_gt 7106 _diffrn_reflns_theta_min 5.12 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _reflns_limit_h_min -21 _reflns_limit_h_max 21 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 26 _refine_diff_density_min -1.26 _refine_diff_density_max 0.66 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 7106 _refine_ls_number_parameters 539 _refine_ls_R_factor_gt 0.0532 _refine_ls_wR_factor_ref 0.0510 _refine_ls_goodness_of_fit_ref 1.0213 _refine_ls_shift/su_max 0.022157 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 1.63 0.306 1.32 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Ru1 0.219798(13) 0.17234(2) 0.503385(12) 0.0269 1.0000 Uani P1 0.20680(4) 0.07874(6) 0.41061(4) 0.0251 1.0000 Uani C1 0.10174(18) 0.0399(3) 0.38897(16) 0.0320 1.0000 Uani C2 0.0872(2) -0.0311(3) 0.33767(19) 0.0409 1.0000 Uani C3 0.0090(2) -0.0662(3) 0.3189(2) 0.0514 1.0000 Uani C4 -0.0562(2) -0.0290(3) 0.3516(2) 0.0500 1.0000 Uani C5 -0.04357(19) 0.0398(3) 0.4031(2) 0.0442 1.0000 Uani C6 0.03503(18) 0.0747(3) 0.42380(17) 0.0342 1.0000 Uani C7 0.03632(17) 0.1412(3) 0.48134(18) 0.0365 1.0000 Uani N1 0.09666(15) 0.1883(2) 0.51215(13) 0.0311 1.0000 Uani C8 0.0807(2) 0.2536(3) 0.56762(17) 0.0379 1.0000 Uani C9 0.0036(2) 0.2954(3) 0.5805(2) 0.0463 1.0000 Uani C10 -0.0064(3) 0.3550(3) 0.6355(2) 0.0546 1.0000 Uani C11 0.0592(3) 0.3703(4) 0.6797(2) 0.0571 1.0000 Uani C12 0.1359(3) 0.3311(4) 0.66739(19) 0.0521 1.0000 Uani C13 0.1476(2) 0.2741(3) 0.61000(16) 0.0427 1.0000 Uani O1 0.22112(15) 0.2415(2) 0.59569(11) 0.0439 1.0000 Uani C14 0.25488(17) -0.0542(2) 0.41843(14) 0.0269 1.0000 Uani C15 0.2120(2) -0.1360(3) 0.44811(17) 0.0365 1.0000 Uani C16 0.2478(2) -0.2336(3) 0.46306(18) 0.0401 1.0000 Uani C17 0.3280(2) -0.2522(3) 0.44808(17) 0.0400 1.0000 Uani C18 0.37083(18) -0.1735(3) 0.41730(16) 0.0343 1.0000 Uani C19 0.33493(17) -0.0743(2) 0.40295(15) 0.0283 1.0000 Uani C20 0.24420(18) 0.1313(2) 0.33473(15) 0.0273 1.0000 Uani C21 0.1951(2) 0.1439(3) 0.27822(16) 0.0338 1.0000 Uani C22 0.2283(3) 0.1841(3) 0.22260(17) 0.0428 1.0000 Uani C23 0.3100(3) 0.2118(3) 0.22284(18) 0.0437 1.0000 Uani C24 0.3583(2) 0.2023(3) 0.27872(18) 0.0387 1.0000 Uani C25 0.32563(18) 0.1628(2) 0.33450(15) 0.0291 1.0000 Uani P2 0.23591(4) 0.33456(7) 0.45826(4) 0.0270 1.0000 Uani C26 0.34194(17) 0.3669(3) 0.44549(16) 0.0308 1.0000 Uani C27 0.3595(2) 0.4678(3) 0.41970(19) 0.0373 1.0000 Uani C28 0.4382(2) 0.4981(3) 0.4077(2) 0.0463 1.0000 Uani C29 0.5015(2) 0.4277(3) 0.4218(2) 0.0475 1.0000 Uani C30 0.48634(19) 0.3308(3) 0.45004(18) 0.0401 1.0000 Uani C31 0.40730(18) 0.2980(3) 0.46361(15) 0.0316 1.0000 Uani C32 0.40452(17) 0.1972(3) 0.49815(16) 0.0322 1.0000 Uani N2 0.34276(14) 0.1417(2) 0.51594(13) 0.0288 1.0000 Uani C33 0.35694(18) 0.0473(3) 0.55453(16) 0.0320 1.0000 Uani C34 0.43413(19) 0.0091(3) 0.57637(18) 0.0407 1.0000 Uani C35 0.4415(2) -0.0812(3) 0.6140(2) 0.0478 1.0000 Uani C36 0.3720(3) -0.1364(4) 0.6316(2) 0.0523 1.0000 Uani C37 0.2954(2) -0.1007(4) 0.6100(2) 0.0508 1.0000 Uani C38 0.28654(19) -0.0072(3) 0.57198(16) 0.0379 1.0000 Uani O2 0.21366(13) 0.0280(2) 0.55365(12) 0.0385 1.0000 Uani C39 0.2110(2) 0.4475(3) 0.51125(17) 0.0365 1.0000 Uani C40 0.2667(2) 0.4766(4) 0.5604(2) 0.0524 1.0000 Uani C41 0.2482(3) 0.5540(4) 0.6050(2) 0.0608 1.0000 Uani C42 0.1732(3) 0.6041(3) 0.6010(2) 0.0517 1.0000 Uani C43 0.1163(2) 0.5748(3) 0.55309(19) 0.0433 1.0000 Uani C44 0.1346(2) 0.4976(3) 0.50784(17) 0.0360 1.0000 Uani C45 0.17908(18) 0.3656(2) 0.38165(15) 0.0284 1.0000 Uani C46 0.21267(19) 0.4044(2) 0.32615(16) 0.0318 1.0000 Uani C47 0.1638(2) 0.4231(3) 0.27029(17) 0.0388 1.0000 Uani C48 0.0808(2) 0.4013(3) 0.26868(17) 0.0402 1.0000 Uani C49 0.0468(2) 0.3613(3) 0.32341(18) 0.0374 1.0000 Uani C50 0.09581(19) 0.3429(3) 0.37924(16) 0.0325 1.0000 Uani O3 0.3266(3) 0.2026(5) 0.6904(3) 0.0650(17) 0.627(8) Uiso C51 0.3084(6) 0.1121(8) 0.7256(4) 0.073(2) 0.627(8) Uiso O4 0.4622(4) 0.3027(5) 0.6589(3) 0.0739(19) 0.627(8) Uiso C52 0.4616(5) 0.3760(7) 0.7128(4) 0.066(2) 0.627(8) Uiso O5 0.3857(9) 0.3274(11) 0.6435(7) 0.103(4) 0.373(8) Uiso C53 0.399(4) 0.309(4) 0.708(3) 0.25(2) 0.373(8) Uiso H21 0.1343 -0.0577 0.3136 0.0487 1.0000 Uiso H31 0.0003 -0.1178 0.2822 0.0610 1.0000 Uiso H41 -0.1128 -0.0519 0.3378 0.0595 1.0000 Uiso H51 -0.0915 0.0657 0.4265 0.0529 1.0000 Uiso H71 -0.0179 0.1523 0.5000 0.0440 1.0000 Uiso H91 -0.0441 0.2819 0.5495 0.0566 1.0000 Uiso H101 -0.0606 0.3870 0.6437 0.0671 1.0000 Uiso H111 0.0511 0.4100 0.7207 0.0700 1.0000 Uiso H121 0.1828 0.3433 0.6993 0.0631 1.0000 Uiso H151 0.1542 -0.1234 0.4587 0.0440 1.0000 Uiso H161 0.2162 -0.2905 0.4845 0.0480 1.0000 Uiso H171 0.3546 -0.3221 0.4595 0.0473 1.0000 Uiso H181 0.4279 -0.1878 0.4052 0.0408 1.0000 Uiso H191 0.3668 -0.0175 0.3815 0.0338 1.0000 Uiso H211 0.1362 0.1241 0.2776 0.0403 1.0000 Uiso H221 0.1929 0.1930 0.1822 0.0512 1.0000 Uiso H231 0.3336 0.2386 0.1824 0.0531 1.0000 Uiso H241 0.4169 0.2238 0.2793 0.0469 1.0000 Uiso H251 0.3611 0.1568 0.3751 0.0351 1.0000 Uiso H271 0.3138 0.5191 0.4098 0.0451 1.0000 Uiso H281 0.4491 0.5701 0.3890 0.0559 1.0000 Uiso H291 0.5584 0.4473 0.4115 0.0573 1.0000 Uiso H301 0.5331 0.2819 0.4613 0.0481 1.0000 Uiso H321 0.4590 0.1653 0.5102 0.0385 1.0000 Uiso H341 0.4842 0.0481 0.5643 0.0483 1.0000 Uiso H351 0.4967 -0.1077 0.6289 0.0568 1.0000 Uiso H361 0.3775 -0.2014 0.6596 0.0625 1.0000 Uiso H371 0.2460 -0.1416 0.6215 0.0612 1.0000 Uiso H401 0.3213 0.4412 0.5639 0.0630 1.0000 Uiso H411 0.2893 0.5738 0.6403 0.0734 1.0000 Uiso H421 0.1603 0.6611 0.6327 0.0630 1.0000 Uiso H431 0.0614 0.6094 0.5508 0.0526 1.0000 Uiso H441 0.0931 0.4776 0.4728 0.0435 1.0000 Uiso H461 0.2725 0.4190 0.3263 0.0383 1.0000 Uiso H471 0.1885 0.4526 0.2310 0.0467 1.0000 Uiso H481 0.0460 0.4143 0.2283 0.0482 1.0000 Uiso H491 -0.0129 0.3458 0.3229 0.0447 1.0000 Uiso H501 0.0709 0.3128 0.4183 0.0391 1.0000 Uiso H1 0.2859 0.2176 0.6538 0.0781 0.6275 Uiso H511 0.3512 0.1015 0.7612 0.0877 0.6275 Uiso H512 0.2542 0.1213 0.7445 0.0877 0.6275 Uiso H513 0.3069 0.0482 0.6965 0.0877 0.6275 Uiso H2 0.4114 0.2652 0.6707 0.0887 0.6275 Uiso H521 0.5095 0.4251 0.7117 0.0791 0.6275 Uiso H522 0.4646 0.3348 0.7542 0.0791 0.6275 Uiso H523 0.4102 0.4190 0.7098 0.0791 0.6275 Uiso H3 0.3314 0.2991 0.6277 0.1241 0.3725 Uiso H531 0.4535 0.3380 0.7229 0.3023 0.3725 Uiso H532 0.3557 0.3454 0.7322 0.3023 0.3725 Uiso H533 0.3973 0.2304 0.7165 0.3023 0.3725 Uiso 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 0.01826(11) 0.03458(14) 0.02819(12) 0.00379(11) 0.00404(7) 0.00609(9) P1 0.0175(3) 0.0256(4) 0.0323(4) 0.0050(3) 0.0021(3) 0.0004(3) C1 0.0231(13) 0.0294(16) 0.0432(17) 0.0078(13) -0.0019(12) -0.0008(11) C2 0.0309(16) 0.0313(17) 0.059(2) 0.0039(15) -0.0061(15) -0.0021(13) C3 0.043(2) 0.0341(19) 0.075(3) 0.0027(18) -0.0128(18) -0.0065(15) C4 0.0272(16) 0.040(2) 0.081(3) 0.013(2) -0.0099(17) -0.0089(14) C5 0.0213(15) 0.042(2) 0.069(2) 0.0194(18) -0.0001(15) -0.0025(13) C6 0.0202(13) 0.0347(17) 0.0477(18) 0.0154(14) 0.0029(12) -0.0004(12) C7 0.0166(13) 0.0432(18) 0.0503(19) 0.0198(15) 0.0079(12) 0.0055(12) N1 0.0209(12) 0.0351(15) 0.0381(13) 0.0129(11) 0.007(1) 0.008(1) C8 0.0320(16) 0.0405(18) 0.0429(17) 0.0117(15) 0.0163(13) 0.0108(14) C9 0.0359(18) 0.0370(18) 0.069(3) 0.0229(17) 0.0265(17) 0.0136(14) C10 0.051(2) 0.043(2) 0.074(3) 0.0155(19) 0.039(2) 0.0171(17) C11 0.071(3) 0.051(2) 0.053(2) 0.0082(19) 0.036(2) 0.022(2) C12 0.061(2) 0.058(2) 0.0387(18) 0.0044(18) 0.0175(17) 0.022(2) C13 0.0414(18) 0.055(2) 0.0335(16) 0.0099(16) 0.0130(14) 0.0229(16) O1 0.0363(12) 0.0644(17) 0.0313(11) -0.0018(11) 0.0049(9) 0.0220(12) C14 0.0248(13) 0.0233(14) 0.0325(15) 0.0040(11) -0.0001(11) -0.001(1) C15 0.0324(16) 0.0307(16) 0.0468(19) 0.0070(14) 0.0071(14) -0.0009(13) C16 0.0442(19) 0.0293(17) 0.0466(19) 0.0084(14) 0.0013(15) -0.0032(14) C17 0.0437(18) 0.0300(17) 0.0444(18) -0.0045(14) -0.0130(15) 0.0056(14) C18 0.0266(14) 0.0322(16) 0.0432(16) -0.0084(14) -0.0063(12) 0.0036(12) C19 0.0230(13) 0.0264(15) 0.0351(15) -0.0029(12) -0.0015(11) 0.0006(11) C20 0.0279(14) 0.0227(13) 0.0315(14) 0.0007(11) 0.0050(11) 0.0033(11) C21 0.0378(17) 0.0297(16) 0.0334(15) -0.0023(12) -0.0037(13) 0.0060(12) C22 0.060(2) 0.0337(18) 0.0338(16) 0.0027(14) -0.0011(15) 0.0132(16) C23 0.066(2) 0.0304(17) 0.0361(17) 0.0047(14) 0.0180(16) 0.0063(16) C24 0.0396(18) 0.0318(17) 0.0459(19) 0.0026(14) 0.0150(15) -0.0015(13) C25 0.0312(14) 0.0216(14) 0.0349(15) -0.0020(12) 0.0045(11) -0.0010(11) P2 0.0201(3) 0.0293(4) 0.0319(4) -0.0032(3) 0.0033(3) 0.0011(3) C26 0.0198(13) 0.0338(16) 0.0389(16) -0.0078(13) 0.0029(11) -0.0021(11) C27 0.0288(15) 0.0275(16) 0.056(2) -0.0070(14) 0.0091(14) -0.0033(12) C28 0.0349(17) 0.0335(18) 0.071(2) -0.0060(17) 0.0101(16) -0.0100(14) C29 0.0261(16) 0.045(2) 0.072(3) -0.0090(19) 0.0112(16) -0.0129(14) C30 0.0241(15) 0.046(2) 0.0503(19) -0.0071(17) 0.0012(13) -0.0039(14) C31 0.0225(14) 0.0385(17) 0.0337(15) -0.0079(13) 0.0012(11) -0.0014(12) C32 0.0160(13) 0.0423(18) 0.0381(16) -0.0032(13) -0.0011(11) 0.0047(11) N2 0.0177(11) 0.0361(14) 0.0324(12) 0.0040(11) -0.0006(9) 0.0056(9) C33 0.0255(14) 0.0354(17) 0.0346(15) -0.0024(13) -0.0017(12) 0.0105(12) C34 0.0265(15) 0.0434(19) 0.051(2) -0.0020(16) -0.0098(14) 0.0062(14) C35 0.0336(18) 0.056(2) 0.053(2) 0.0054(18) -0.0110(15) 0.0141(16) C36 0.045(2) 0.062(3) 0.049(2) 0.0200(19) -0.0017(17) 0.0186(18) C37 0.0370(19) 0.063(3) 0.053(2) 0.027(2) 0.0077(16) 0.0130(17) C38 0.0288(15) 0.049(2) 0.0365(16) 0.0092(15) 0.0024(12) 0.0127(14) O2 0.023(1) 0.0495(14) 0.0440(13) 0.0207(11) 0.0082(9) 0.0086(9) C39 0.0299(16) 0.0395(18) 0.0408(18) -0.0095(14) 0.0098(13) -0.0015(13) C40 0.0291(17) 0.072(3) 0.056(2) -0.028(2) 0.0065(15) -0.0030(17) C41 0.044(2) 0.079(3) 0.061(3) -0.034(2) 0.0114(18) -0.013(2) C42 0.054(2) 0.047(2) 0.057(2) -0.0177(18) 0.0258(19) -0.0087(17) C43 0.045(2) 0.0360(19) 0.050(2) -0.0001(16) 0.0186(16) 0.0034(15) C44 0.0328(16) 0.0324(17) 0.0434(17) -0.0034(14) 0.0084(13) 0.0016(13) C45 0.0283(14) 0.0204(13) 0.0365(15) -0.0015(11) 0.0029(12) 0.0018(11) C46 0.0327(15) 0.0240(15) 0.0391(16) 0.0005(12) 0.0051(12) 0.0007(12) C47 0.0479(19) 0.0310(17) 0.0379(17) 0.0053(14) 0.0072(14) 0.0020(14) C48 0.0424(18) 0.0392(19) 0.0388(18) 0.0046(15) -0.0004(14) 0.0085(15) C49 0.0286(15) 0.0374(17) 0.0458(18) 0.0009(14) -0.0003(13) 0.0037(13) C50 0.0277(14) 0.0317(16) 0.0382(16) 0.0032(13) 0.0021(12) 0.0002(12) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 . P1 . 2.2499(8) yes Ru1 . N1 . 2.053(2) yes Ru1 . O1 . 2.097(2) yes Ru1 . P2 . 2.2546(8) yes Ru1 . N2 . 2.061(2) yes Ru1 . O2 . 2.088(2) yes P1 . C1 . 1.827(3) yes P1 . C14 . 1.844(3) yes P1 . C20 . 1.839(3) yes C1 . C2 . 1.396(5) yes C1 . C6 . 1.414(4) yes C2 . C3 . 1.393(5) yes C2 . H21 . 1.000 no C3 . C4 . 1.380(6) yes C3 . H31 . 1.000 no C4 . C5 . 1.377(6) yes C4 . H41 . 1.000 no C5 . C6 . 1.409(4) yes C5 . H51 . 1.000 no C6 . C7 . 1.452(5) yes C7 . N1 . 1.292(5) yes C7 . H71 . 1.000 no N1 . C8 . 1.444(4) yes C8 . C9 . 1.411(4) yes C8 . C13 . 1.393(5) yes C9 . C10 . 1.378(7) yes C9 . H91 . 1.000 no C10 . C11 . 1.388(7) yes C10 . H101 . 1.000 no C11 . C12 . 1.390(6) yes C11 . H111 . 1.000 no C12 . C13 . 1.407(5) yes C12 . H121 . 1.000 no C13 . O1 . 1.325(4) yes C14 . C15 . 1.402(4) yes C14 . C19 . 1.394(4) yes C15 . C16 . 1.383(5) yes C15 . H151 . 1.000 no C16 . C17 . 1.390(5) yes C16 . H161 . 1.000 no C17 . C18 . 1.385(5) yes C17 . H171 . 1.000 no C18 . C19 . 1.400(4) yes C18 . H181 . 1.000 no C19 . H191 . 1.000 no C20 . C21 . 1.394(4) yes C20 . C25 . 1.396(4) yes C21 . C22 . 1.395(5) yes C21 . H211 . 1.000 no C22 . C23 . 1.386(6) yes C22 . H221 . 1.000 no C23 . C24 . 1.373(6) yes C23 . H231 . 1.000 no C24 . C25 . 1.391(4) yes C24 . H241 . 1.000 no C25 . H251 . 1.000 no P2 . C26 . 1.823(3) yes P2 . C39 . 1.848(3) yes P2 . C45 . 1.839(3) yes C26 . C27 . 1.406(5) yes C26 . C31 . 1.413(4) yes C27 . C28 . 1.384(5) yes C27 . H271 . 1.000 no C28 . C29 . 1.384(6) yes C28 . H281 . 1.000 no C29 . C30 . 1.374(6) yes C29 . H291 . 1.000 no C30 . C31 . 1.406(4) yes C30 . H301 . 1.000 no C31 . C32 . 1.450(5) yes C32 . N2 . 1.300(4) yes C32 . H321 . 1.000 no N2 . C33 . 1.438(4) yes C33 . C34 . 1.408(4) yes C33 . C38 . 1.407(5) yes C34 . C35 . 1.373(6) yes C34 . H341 . 1.000 no C35 . C36 . 1.399(6) yes C35 . H351 . 1.000 no C36 . C37 . 1.387(5) yes C36 . H361 . 1.000 no C37 . C38 . 1.413(5) yes C37 . H371 . 1.000 no C38 . O2 . 1.314(4) yes C39 . C40 . 1.382(5) yes C39 . C44 . 1.402(5) yes C40 . C41 . 1.381(6) yes C40 . H401 . 1.000 no C41 . C42 . 1.382(6) yes C41 . H411 . 1.000 no C42 . C43 . 1.376(6) yes C42 . H421 . 1.000 no C43 . C44 . 1.390(5) yes C43 . H431 . 1.000 no C44 . H441 . 1.000 no C45 . C46 . 1.389(4) yes C45 . C50 . 1.397(4) yes C46 . C47 . 1.393(5) yes C46 . H461 . 1.000 no C47 . C48 . 1.390(5) yes C47 . H471 . 1.000 no C48 . C49 . 1.384(5) yes C48 . H481 . 1.000 no C49 . C50 . 1.393(5) yes C49 . H491 . 1.000 no C50 . H501 . 1.000 no O3 . C51 . 1.388(11) yes O3 . H1 . 1.000 no C51 . H511 . 1.000 no C51 . H512 . 1.000 no C51 . H513 . 1.000 no O4 . C52 . 1.445(11) yes O4 . H2 . 1.000 no C52 . H521 . 1.000 no C52 . H522 . 1.000 no C52 . H523 . 1.000 no O5 . C53 . 1.36(6) yes O5 . H3 . 1.000 no C53 . H531 . 1.00 no C53 . H532 . 1.00 no C53 . H533 . 1.00 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P1 . Ru1 . N1 . 94.43(8) yes P1 . Ru1 . O1 . 171.38(8) yes N1 . Ru1 . O1 . 80.9(1) yes P1 . Ru1 . P2 . 97.00(3) yes N1 . Ru1 . P2 . 95.03(7) yes O1 . Ru1 . P2 . 90.63(8) yes P1 . Ru1 . N2 . 93.35(8) yes N1 . Ru1 . N2 . 166.6(1) yes O1 . Ru1 . N2 . 90.0(1) yes P2 . Ru1 . N2 . 94.77(8) yes P1 . Ru1 . O2 . 88.35(8) yes N1 . Ru1 . O2 . 88.02(9) yes O1 . Ru1 . O2 . 84.30(11) yes P2 . Ru1 . O2 . 173.60(7) yes N2 . Ru1 . O2 . 81.37(9) yes Ru1 . P1 . C1 . 113.12(11) yes Ru1 . P1 . C14 . 111.9(1) yes C1 . P1 . C14 . 100.22(14) yes Ru1 . P1 . C20 . 121.5(1) yes C1 . P1 . C20 . 103.93(14) yes C14 . P1 . C20 . 103.63(13) yes P1 . C1 . C2 . 118.5(2) yes P1 . C1 . C6 . 122.9(3) yes C2 . C1 . C6 . 118.6(3) yes C1 . C2 . C3 . 122.1(3) yes C1 . C2 . H21 . 119.0 no C3 . C2 . H21 . 119.0 no C2 . C3 . C4 . 119.1(4) yes C2 . C3 . H31 . 120.4 no C4 . C3 . H31 . 120.4 no C3 . C4 . C5 . 120.1(3) yes C3 . C4 . H41 . 119.9 no C5 . C4 . H41 . 119.9 no C4 . C5 . C6 . 121.8(3) yes C4 . C5 . H51 . 119.1 no C6 . C5 . H51 . 119.1 no C1 . C6 . C5 . 118.3(3) yes C1 . C6 . C7 . 128.1(3) yes C5 . C6 . C7 . 113.6(3) yes C6 . C7 . N1 . 130.0(3) yes C6 . C7 . H71 . 115.0 no N1 . C7 . H71 . 115.0 no Ru1 . N1 . C7 . 130.3(2) yes Ru1 . N1 . C8 . 110.3(2) yes C7 . N1 . C8 . 118.9(3) yes N1 . C8 . C9 . 124.3(3) yes N1 . C8 . C13 . 115.7(3) yes C9 . C8 . C13 . 120.0(4) yes C8 . C9 . C10 . 120.3(4) yes C8 . C9 . H91 . 119.8 no C10 . C9 . H91 . 119.8 no C9 . C10 . C11 . 119.7(3) yes C9 . C10 . H101 . 120.2 no C11 . C10 . H101 . 120.2 no C10 . C11 . C12 . 120.8(4) yes C10 . C11 . H111 . 119.6 no C12 . C11 . H111 . 119.6 no C11 . C12 . C13 . 120.0(4) yes C11 . C12 . H121 . 120.0 no C13 . C12 . H121 . 120.0 no C8 . C13 . C12 . 119.1(3) yes C8 . C13 . O1 . 120.1(3) yes C12 . C13 . O1 . 120.8(4) yes Ru1 . O1 . C13 . 111.5(2) yes P1 . C14 . C15 . 118.2(2) yes P1 . C14 . C19 . 123.2(2) yes C15 . C14 . C19 . 118.3(3) yes C14 . C15 . C16 . 121.5(3) yes C14 . C15 . H151 . 119.2 no C16 . C15 . H151 . 119.2 no C15 . C16 . C17 . 119.7(3) yes C15 . C16 . H161 . 120.2 no C17 . C16 . H161 . 120.2 no C16 . C17 . C18 . 119.8(3) yes C16 . C17 . H171 . 120.1 no C18 . C17 . H171 . 120.1 no C17 . C18 . C19 . 120.5(3) yes C17 . C18 . H181 . 119.7 no C19 . C18 . H181 . 119.7 no C14 . C19 . C18 . 120.2(3) yes C14 . C19 . H191 . 119.9 no C18 . C19 . H191 . 119.9 no P1 . C20 . C21 . 123.5(2) yes P1 . C20 . C25 . 117.9(2) yes C21 . C20 . C25 . 118.5(3) yes C20 . C21 . C22 . 119.9(3) yes C20 . C21 . H211 . 120.0 no C22 . C21 . H211 . 120.0 no C21 . C22 . C23 . 120.6(3) yes C21 . C22 . H221 . 119.7 no C23 . C22 . H221 . 119.7 no C22 . C23 . C24 . 119.9(3) yes C22 . C23 . H231 . 120.1 no C24 . C23 . H231 . 120.1 no C23 . C24 . C25 . 119.9(3) yes C23 . C24 . H241 . 120.0 no C25 . C24 . H241 . 120.0 no C20 . C25 . C24 . 121.1(3) yes C20 . C25 . H251 . 119.4 no C24 . C25 . H251 . 119.4 no Ru1 . P2 . C26 . 113.23(11) yes Ru1 . P2 . C39 . 113.99(12) yes C26 . P2 . C39 . 99.26(14) yes Ru1 . P2 . C45 . 118.8(1) yes C26 . P2 . C45 . 105.88(15) yes C39 . P2 . C45 . 103.44(15) yes P2 . C26 . C27 . 118.1(2) yes P2 . C26 . C31 . 123.1(3) yes C27 . C26 . C31 . 118.7(3) yes C26 . C27 . C28 . 121.8(3) yes C26 . C27 . H271 . 119.1 no C28 . C27 . H271 . 119.1 no C27 . C28 . C29 . 119.3(3) yes C27 . C28 . H281 . 120.4 no C29 . C28 . H281 . 120.4 no C28 . C29 . C30 . 119.9(3) yes C28 . C29 . H291 . 120.0 no C30 . C29 . H291 . 120.0 no C29 . C30 . C31 . 122.3(3) yes C29 . C30 . H301 . 118.9 no C31 . C30 . H301 . 118.9 no C26 . C31 . C30 . 117.8(3) yes C26 . C31 . C32 . 128.1(3) yes C30 . C31 . C32 . 114.0(3) yes C31 . C32 . N2 . 130.5(3) yes C31 . C32 . H321 . 114.8 no N2 . C32 . H321 . 114.8 no Ru1 . N2 . C32 . 129.9(2) yes Ru1 . N2 . C33 . 110.58(19) yes C32 . N2 . C33 . 119.4(2) yes N2 . C33 . C34 . 125.0(3) yes N2 . C33 . C38 . 115.4(3) yes C34 . C33 . C38 . 119.6(3) yes C33 . C34 . C35 . 120.7(3) yes C33 . C34 . H341 . 119.6 no C35 . C34 . H341 . 119.6 no C34 . C35 . C36 . 120.3(3) yes C34 . C35 . H351 . 119.8 no C36 . C35 . H351 . 119.8 no C35 . C36 . C37 . 119.8(4) yes C35 . C36 . H361 . 120.1 no C37 . C36 . H361 . 120.1 no C36 . C37 . C38 . 120.7(4) yes C36 . C37 . H371 . 119.7 no C38 . C37 . H371 . 119.7 no C33 . C38 . C37 . 118.8(3) yes C33 . C38 . O2 . 120.9(3) yes C37 . C38 . O2 . 120.2(3) yes Ru1 . O2 . C38 . 111.5(2) yes P2 . C39 . C40 . 118.7(3) yes P2 . C39 . C44 . 122.6(3) yes C40 . C39 . C44 . 118.4(3) yes C39 . C40 . C41 . 121.0(4) yes C39 . C40 . H401 . 119.5 no C41 . C40 . H401 . 119.5 no C40 . C41 . C42 . 120.4(4) yes C40 . C41 . H411 . 119.8 no C42 . C41 . H411 . 119.8 no C41 . C42 . C43 . 119.5(3) yes C41 . C42 . H421 . 120.2 no C43 . C42 . H421 . 120.2 no C42 . C43 . C44 . 120.5(3) yes C42 . C43 . H431 . 119.8 no C44 . C43 . H431 . 119.8 no C39 . C44 . C43 . 120.1(3) yes C39 . C44 . H441 . 119.9 no C43 . C44 . H441 . 119.9 no P2 . C45 . C46 . 125.5(2) yes P2 . C45 . C50 . 116.1(2) yes C46 . C45 . C50 . 118.3(3) yes C45 . C46 . C47 . 120.5(3) yes C45 . C46 . H461 . 119.7 no C47 . C46 . H461 . 119.7 no C46 . C47 . C48 . 120.6(3) yes C46 . C47 . H471 . 119.7 no C48 . C47 . H471 . 119.7 no C47 . C48 . C49 . 119.4(3) yes C47 . C48 . H481 . 120.3 no C49 . C48 . H481 . 120.3 no C48 . C49 . C50 . 119.9(3) yes C48 . C49 . H491 . 120.1 no C50 . C49 . H491 . 120.1 no C45 . C50 . C49 . 121.2(3) yes C45 . C50 . H501 . 119.4 no C49 . C50 . H501 . 119.4 no C51 . O3 . H1 . 113.4 no O3 . C51 . H511 . 109.5 no O3 . C51 . H512 . 109.5 no H511 . C51 . H512 . 109.5 no O3 . C51 . H513 . 109.5 no H511 . C51 . H513 . 109.5 no H512 . C51 . H513 . 109.5 no C52 . O4 . H2 . 93.9 no O4 . C52 . H521 . 109.5 no O4 . C52 . H522 . 109.5 no H521 . C52 . H522 . 109.5 no O4 . C52 . H523 . 109.5 no H521 . C52 . H523 . 109.5 no H522 . C52 . H523 . 109.5 no C53 . O5 . H2 . 45.7 no O5 . C53 . H531 . 109.4 no O5 . C53 . H532 . 109.4 no H531 . C53 . H532 . 109.5 no O5 . C53 . H533 . 109.4 no H531 . C53 . H533 . 109.6 no H532 . C53 . H533 . 109.6 no loop_ _geom_hbond_atom_site_label_d _geom_hbond_atom_site_label_h _geom_hbond_atom_site_label_a _geom_hbond_distance_da _geom_hbond_publ_flag O3 H1 O1 2.592(6) no O4 H2 O3 2.668(8) no O5 H3 O1 3.029(15) no #END