Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2004 data_global _publ_contact_author_email TAKAHASHI@SANKEN.OSAKA-U.AC.JP _publ_contact_author_name 'Prof Shigetoshi Takahashi' _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_address ; The Institute of Scientific and Industrial Research Osaka University Mihogaoka 8-1 Ibaraki Osaka 567-0047 JAPAN ; _publ_section_title ; Stereoselective ligand-exchange reaction of planar-chiral cyclopentadienyl-ruthenium complexes: thermodynamic control of configuration at a stereogenic metal center ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; loop_ _publ_author_name 'Shigetoshi Takahashi' 'Yuji Matsushima' 'Kiyotaka Onitsuka' data_(C5H2Me2CO2CH2CH2PPh2)Ru(PMe3)I_complex_2a-I _database_code_depnum_ccdc_archive 'CCDC 200477' #------------------------------------------------------------------------------ _audit_creation_date 'Fri Dec 13 02:53:41 2002' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction teXsan _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement teXsan _computing_publication_material teXsan _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 653.44 _chemical_formula_analytical ? _chemical_formula_sum 'C25 H31 I O2 P2 Ru ' _chemical_formula_moiety 'C25 H31 I O2 P2 Ru ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 8.747(1) _cell_length_b 27.207(2) _cell_length_c 11.172(2) _cell_angle_alpha 90 _cell_angle_beta 107.40(1) _cell_angle_gamma 90 _cell_volume 2537.3(5) _cell_formula_units_Z 4 _cell_measurement_temperature 198.2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 19.7 _cell_measurement_theta_max 20.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.710 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1296.00 _exptl_absorpt_coefficient_mu 1.981 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.784 _exptl_absorpt_correction_T_max 0.998 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 198.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -2.46 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -4 -3 -1 -5 -2 1 -5 2 _diffrn_reflns_number 6183 _reflns_number_total 5822 _reflns_number_gt 4462 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_av_sigmaI/netI 0.085 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00964 _diffrn_orient_matrix_UB_12 -0.03566 _diffrn_orient_matrix_UB_13 -0.01816 _diffrn_orient_matrix_UB_21 0.08563 _diffrn_orient_matrix_UB_22 0.00793 _diffrn_orient_matrix_UB_23 -0.03950 _diffrn_orient_matrix_UB_31 0.08323 _diffrn_orient_matrix_UB_32 -0.00402 _diffrn_orient_matrix_UB_33 0.08312 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; I I -0.474 1.812 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I(1) I 0.34282(4) 0.20471(1) 0.13140(3) 0.03427(10) Uani 1.00 d . . . Ru(1) Ru 0.10041(4) 0.13837(1) 0.11320(3) 0.01789(9) Uani 1.00 d . . . P(1) P 0.2641(1) 0.08795(4) 0.2638(1) 0.0192(3) Uani 1.00 d . . . P(2) P 0.0076(1) 0.18306(5) 0.2528(1) 0.0249(3) Uani 1.00 d . . . O(1) O 0.3424(4) 0.0798(1) -0.0906(3) 0.0344(10) Uani 1.00 d . . . O(2) O 0.2505(4) 0.0274(1) 0.0299(3) 0.0259(9) Uani 1.00 d . . . C(1) C 0.0901(5) 0.0942(2) -0.0548(4) 0.021(1) Uani 1.00 d . . . C(2) C 0.0461(6) 0.1433(2) -0.1006(4) 0.028(1) Uani 1.00 d . . . C(3) C -0.0904(6) 0.1564(2) -0.0674(4) 0.029(1) Uani 1.00 d . . . C(4) C -0.1410(5) 0.1159(2) -0.0068(4) 0.026(1) Uani 1.00 d . . . C(5) C -0.0279(5) 0.0774(2) 0.0030(4) 0.023(1) Uani 1.00 d . . . C(6) C 0.1240(7) 0.1740(2) -0.1769(5) 0.040(2) Uani 1.00 d . . . C(7) C -0.2965(6) 0.1104(2) 0.0219(5) 0.037(1) Uani 1.00 d . . . C(8) C 0.2385(5) 0.0678(2) -0.0448(4) 0.024(1) Uani 1.00 d . . . C(9) C 0.4044(6) 0.0217(2) 0.1234(5) 0.033(1) Uani 1.00 d . . . C(10) C 0.4380(5) 0.0638(2) 0.2180(4) 0.025(1) Uani 1.00 d . . . C(11) C 0.3732(5) 0.1114(2) 0.4216(4) 0.024(1) Uani 1.00 d . . . C(12) C 0.4977(6) 0.1451(2) 0.4373(4) 0.029(1) Uani 1.00 d . . . C(13) C 0.5754(6) 0.1638(2) 0.5535(5) 0.037(1) Uani 1.00 d . . . C(14) C 0.5313(7) 0.1498(2) 0.6574(5) 0.044(2) Uani 1.00 d . . . C(15) C 0.4093(7) 0.1159(2) 0.6450(5) 0.042(2) Uani 1.00 d . . . C(16) C 0.3299(6) 0.0974(2) 0.5266(5) 0.032(1) Uani 1.00 d . . . C(17) C 0.1742(5) 0.0315(2) 0.3053(4) 0.024(1) Uani 1.00 d . . . C(18) C 0.2686(7) -0.0078(2) 0.3646(5) 0.037(1) Uani 1.00 d . . . C(19) C 0.1971(8) -0.0493(2) 0.3968(5) 0.047(2) Uani 1.00 d . . . C(20) C 0.0358(8) -0.0520(2) 0.3736(5) 0.044(2) Uani 1.00 d . . . C(21) C -0.0596(7) -0.0127(2) 0.3176(5) 0.035(1) Uani 1.00 d . . . C(22) C 0.0100(6) 0.0292(2) 0.2834(4) 0.027(1) Uani 1.00 d . . . C(23) C -0.0992(7) 0.1511(2) 0.3469(5) 0.042(2) Uani 1.00 d . . . C(24) C -0.1388(7) 0.2296(2) 0.1757(5) 0.042(2) Uani 1.00 d . . . C(25) C 0.1435(7) 0.2197(2) 0.3751(6) 0.047(2) Uani 1.00 d . . . H(1) H -0.1419 0.1875 -0.0828 0.0352 Uiso 1.00 calc . . . H(2) H -0.0296 0.0461 0.0408 0.0271 Uiso 1.00 calc . . . H(3) H 0.2147 0.1572 -0.1865 0.0474 Uiso 1.00 calc . . . H(4) H 0.0498 0.1799 -0.2571 0.0474 Uiso 1.00 calc . . . H(5) H 0.1569 0.2044 -0.1356 0.0474 Uiso 1.00 calc . . . H(6) H -0.3522 0.1408 0.0081 0.0445 Uiso 1.00 calc . . . H(7) H -0.3598 0.0860 -0.0312 0.0445 Uiso 1.00 calc . . . H(8) H -0.2764 0.1009 0.1071 0.0445 Uiso 1.00 calc . . . H(9) H 0.4053 -0.0085 0.1666 0.0395 Uiso 1.00 calc . . . H(10) H 0.4857 0.0211 0.0829 0.0395 Uiso 1.00 calc . . . H(11) H 0.4811 0.0903 0.1831 0.0303 Uiso 1.00 calc . . . H(12) H 0.5156 0.0526 0.2921 0.0303 Uiso 1.00 calc . . . H(13) H 0.5291 0.1552 0.3667 0.0345 Uiso 1.00 calc . . . H(14) H 0.6604 0.1866 0.5627 0.0439 Uiso 1.00 calc . . . H(15) H 0.5847 0.1634 0.7373 0.0529 Uiso 1.00 calc . . . H(16) H 0.3802 0.1055 0.7163 0.0503 Uiso 1.00 calc . . . H(17) H 0.2444 0.0748 0.5174 0.0388 Uiso 1.00 calc . . . H(18) H 0.3818 -0.0062 0.3830 0.0443 Uiso 1.00 calc . . . H(19) H 0.2621 -0.0763 0.4357 0.0563 Uiso 1.00 calc . . . H(20) H -0.0115 -0.0808 0.3957 0.0534 Uiso 1.00 calc . . . H(21) H -0.1723 -0.0142 0.3024 0.0424 Uiso 1.00 calc . . . H(22) H -0.0556 0.0561 0.2450 0.0327 Uiso 1.00 calc . . . H(23) H -0.1517 0.1744 0.3844 0.0504 Uiso 1.00 calc . . . H(24) H -0.1764 0.1296 0.2948 0.0504 Uiso 1.00 calc . . . H(25) H -0.0253 0.1326 0.4107 0.0504 Uiso 1.00 calc . . . H(26) H -0.0869 0.2550 0.1441 0.0498 Uiso 1.00 calc . . . H(27) H -0.2194 0.2150 0.1084 0.0498 Uiso 1.00 calc . . . H(28) H -0.1865 0.2431 0.2344 0.0498 Uiso 1.00 calc . . . H(29) H 0.2087 0.1986 0.4374 0.0561 Uiso 1.00 calc . . . H(30) H 0.2094 0.2391 0.3397 0.0561 Uiso 1.00 calc . . . H(31) H 0.0833 0.2407 0.4121 0.0561 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I(1) 0.0275(2) 0.0289(2) 0.0430(2) -0.0102(1) 0.0055(1) 0.0046(1) Ru(1) 0.0161(2) 0.0177(2) 0.0193(2) -0.0015(1) 0.0044(1) 0.0002(1) P(1) 0.0192(5) 0.0210(6) 0.0178(5) 0.0001(4) 0.0060(4) -0.0010(4) P(2) 0.0242(6) 0.0232(6) 0.0273(6) 0.0031(5) 0.0076(5) -0.0033(5) O(1) 0.029(2) 0.047(2) 0.029(2) -0.003(2) 0.013(1) 0.000(2) O(2) 0.029(2) 0.023(2) 0.025(2) 0.002(1) 0.007(1) -0.003(1) C(1) 0.020(2) 0.023(2) 0.017(2) -0.003(2) 0.003(2) -0.001(2) C(2) 0.026(2) 0.035(3) 0.017(2) -0.003(2) -0.002(2) -0.001(2) C(3) 0.025(2) 0.030(3) 0.026(2) 0.002(2) -0.003(2) 0.001(2) C(4) 0.018(2) 0.033(3) 0.024(2) -0.004(2) 0.000(2) -0.004(2) C(5) 0.026(2) 0.023(2) 0.019(2) -0.008(2) 0.006(2) -0.005(2) C(6) 0.052(3) 0.040(3) 0.028(3) -0.007(3) 0.013(2) 0.006(2) C(7) 0.018(2) 0.050(3) 0.041(3) -0.001(2) 0.006(2) -0.004(3) C(8) 0.024(2) 0.030(3) 0.016(2) -0.004(2) 0.006(2) -0.005(2) C(9) 0.031(3) 0.039(3) 0.028(3) 0.013(2) 0.008(2) -0.004(2) C(10) 0.019(2) 0.034(3) 0.023(2) 0.005(2) 0.008(2) -0.005(2) C(11) 0.026(2) 0.025(2) 0.018(2) 0.004(2) 0.004(2) -0.002(2) C(12) 0.024(2) 0.033(3) 0.027(2) 0.004(2) 0.004(2) -0.002(2) C(13) 0.029(3) 0.035(3) 0.038(3) 0.004(2) -0.002(2) -0.005(2) C(14) 0.050(3) 0.044(3) 0.029(3) 0.011(3) -0.002(2) -0.014(3) C(15) 0.049(3) 0.055(4) 0.022(3) 0.005(3) 0.010(2) -0.005(3) C(16) 0.037(3) 0.033(3) 0.028(3) 0.005(2) 0.011(2) -0.003(2) C(17) 0.027(2) 0.024(2) 0.019(2) 0.000(2) 0.005(2) 0.000(2) C(18) 0.047(3) 0.030(3) 0.034(3) 0.007(2) 0.011(2) 0.005(2) C(19) 0.080(5) 0.026(3) 0.038(3) 0.011(3) 0.022(3) 0.008(2) C(20) 0.073(4) 0.028(3) 0.040(3) -0.015(3) 0.028(3) 0.006(2) C(21) 0.046(3) 0.036(3) 0.030(3) -0.014(3) 0.018(2) -0.006(2) C(22) 0.032(3) 0.028(3) 0.022(2) -0.003(2) 0.009(2) -0.001(2) C(23) 0.053(3) 0.042(3) 0.038(3) 0.006(3) 0.025(3) 0.002(3) C(24) 0.043(3) 0.029(3) 0.047(3) 0.014(3) 0.005(3) 0.001(3) C(25) 0.040(3) 0.048(4) 0.048(4) 0.004(3) 0.005(3) -0.024(3) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 3sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00038|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4462 _refine_ls_number_parameters 280 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0441 _refine_ls_wR_factor_gt 0.0441 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.64 _refine_diff_density_max 0.60 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I(1) Ru(1) 2.7456(5) 1_555 1_555 yes Ru(1) P(1) 2.307(1) 1_555 1_555 yes Ru(1) P(2) 2.308(1) 1_555 1_555 yes Ru(1) C(1) 2.207(4) 1_555 1_555 yes Ru(1) C(2) 2.296(4) 1_555 1_555 yes Ru(1) C(3) 2.255(4) 1_555 1_555 yes Ru(1) C(4) 2.222(4) 1_555 1_555 yes Ru(1) C(5) 2.169(4) 1_555 1_555 yes P(1) C(10) 1.863(4) 1_555 1_555 yes P(1) C(11) 1.849(4) 1_555 1_555 yes P(1) C(17) 1.846(5) 1_555 1_555 yes P(2) C(23) 1.824(6) 1_555 1_555 yes P(2) C(24) 1.825(5) 1_555 1_555 yes P(2) C(25) 1.817(6) 1_555 1_555 yes O(1) C(8) 1.214(5) 1_555 1_555 yes O(2) C(8) 1.365(6) 1_555 1_555 yes O(2) C(9) 1.444(6) 1_555 1_555 yes C(1) C(2) 1.442(7) 1_555 1_555 yes C(1) C(5) 1.446(6) 1_555 1_555 yes C(1) C(8) 1.458(6) 1_555 1_555 yes C(2) C(3) 1.399(7) 1_555 1_555 yes C(2) C(6) 1.495(7) 1_555 1_555 yes C(3) C(4) 1.433(7) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.422(7) 1_555 1_555 yes C(4) C(7) 1.496(6) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.950 1_555 1_555 no C(6) H(5) 0.950 1_555 1_555 no C(7) H(6) 0.950 1_555 1_555 no C(7) H(7) 0.950 1_555 1_555 no C(7) H(8) 0.950 1_555 1_555 no C(9) C(10) 1.528(7) 1_555 1_555 yes C(9) H(9) 0.950 1_555 1_555 no C(9) H(10) 0.950 1_555 1_555 no C(10) H(11) 0.950 1_555 1_555 no C(10) H(12) 0.950 1_555 1_555 no C(11) C(12) 1.393(7) 1_555 1_555 yes C(11) C(16) 1.390(7) 1_555 1_555 yes C(12) C(13) 1.370(7) 1_555 1_555 yes C(12) H(13) 0.950 1_555 1_555 no C(13) C(14) 1.381(8) 1_555 1_555 yes C(13) H(14) 0.950 1_555 1_555 no C(14) C(15) 1.385(9) 1_555 1_555 yes C(14) H(15) 0.950 1_555 1_555 no C(15) C(16) 1.391(7) 1_555 1_555 yes C(15) H(16) 0.950 1_555 1_555 no C(16) H(17) 0.950 1_555 1_555 no C(17) C(18) 1.392(7) 1_555 1_555 yes C(17) C(22) 1.384(6) 1_555 1_555 yes C(18) C(19) 1.391(8) 1_555 1_555 yes C(18) H(18) 0.950 1_555 1_555 no C(19) C(20) 1.358(9) 1_555 1_555 yes C(19) H(19) 0.950 1_555 1_555 no C(20) C(21) 1.387(8) 1_555 1_555 yes C(20) H(20) 0.950 1_555 1_555 no C(21) C(22) 1.397(7) 1_555 1_555 yes C(21) H(21) 0.950 1_555 1_555 no C(22) H(22) 0.950 1_555 1_555 no C(23) H(23) 0.950 1_555 1_555 no C(23) H(24) 0.950 1_555 1_555 no C(23) H(25) 0.950 1_555 1_555 no C(24) H(26) 0.950 1_555 1_555 no C(24) H(27) 0.950 1_555 1_555 no C(24) H(28) 0.950 1_555 1_555 no C(25) H(29) 0.950 1_555 1_555 no C(25) H(30) 0.950 1_555 1_555 no C(25) H(31) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I(1) Ru(1) P(1) 92.27(3) 1_555 1_555 1_555 yes I(1) Ru(1) P(2) 91.34(3) 1_555 1_555 1_555 yes I(1) Ru(1) C(1) 104.8(1) 1_555 1_555 1_555 yes I(1) Ru(1) C(2) 87.3(1) 1_555 1_555 1_555 yes I(1) Ru(1) C(3) 105.8(1) 1_555 1_555 1_555 yes I(1) Ru(1) C(4) 143.1(1) 1_555 1_555 1_555 yes I(1) Ru(1) C(5) 143.4(1) 1_555 1_555 1_555 yes P(1) Ru(1) P(2) 95.02(4) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 98.9(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 133.1(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 156.1(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 123.1(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 93.5(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 158.2(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 131.8(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 100.0(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 95.2(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 124.1(1) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.3(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 61.8(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 63.1(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.6(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 35.8(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 61.7(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.8(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 37.3(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 62.6(2) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 37.8(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(10) 112.9(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(11) 121.4(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(17) 117.3(1) 1_555 1_555 1_555 yes C(10) P(1) C(11) 98.8(2) 1_555 1_555 1_555 yes C(10) P(1) C(17) 102.7(2) 1_555 1_555 1_555 yes C(11) P(1) C(17) 100.6(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(23) 118.9(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(24) 112.7(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(25) 121.0(2) 1_555 1_555 1_555 yes C(23) P(2) C(24) 101.3(3) 1_555 1_555 1_555 yes C(23) P(2) C(25) 99.3(3) 1_555 1_555 1_555 yes C(24) P(2) C(25) 100.5(3) 1_555 1_555 1_555 yes C(8) O(2) C(9) 114.5(4) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 74.7(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 69.3(2) 1_555 1_555 1_555 yes Ru(1) C(1) C(8) 113.2(3) 1_555 1_555 1_555 yes C(2) C(1) C(5) 107.6(4) 1_555 1_555 1_555 yes C(2) C(1) C(8) 128.4(4) 1_555 1_555 1_555 yes C(5) C(1) C(8) 123.2(4) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 68.0(2) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 70.5(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 129.7(3) 1_555 1_555 1_555 yes C(1) C(2) C(3) 107.5(4) 1_555 1_555 1_555 yes C(1) C(2) C(6) 127.0(5) 1_555 1_555 1_555 yes C(3) C(2) C(6) 125.4(5) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 73.7(3) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 70.1(3) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 122.7 1_555 1_555 1_555 no C(2) C(3) C(4) 109.7(4) 1_555 1_555 1_555 yes C(2) C(3) H(1) 125.1 1_555 1_555 1_555 no C(4) C(3) H(1) 125.1 1_555 1_555 1_555 no Ru(1) C(4) C(3) 72.6(3) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 69.1(2) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 131.3(3) 1_555 1_555 1_555 yes C(3) C(4) C(5) 107.3(4) 1_555 1_555 1_555 yes C(3) C(4) C(7) 127.4(5) 1_555 1_555 1_555 yes C(5) C(4) C(7) 124.5(5) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 72.1(2) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 73.1(3) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 120.4(3) 1_555 1_555 1_555 no C(1) C(5) C(4) 107.8(4) 1_555 1_555 1_555 yes C(1) C(5) H(2) 126.1 1_555 1_555 1_555 no C(4) C(5) H(2) 126.1 1_555 1_555 1_555 no C(2) C(6) H(3) 109.5 1_555 1_555 1_555 no C(2) C(6) H(4) 109.5 1_555 1_555 1_555 no C(2) C(6) H(5) 109.5 1_555 1_555 1_555 no H(3) C(6) H(4) 109.5 1_555 1_555 1_555 no H(3) C(6) H(5) 109.5 1_555 1_555 1_555 no H(4) C(6) H(5) 109.5 1_555 1_555 1_555 no C(4) C(7) H(6) 109.5 1_555 1_555 1_555 no C(4) C(7) H(7) 109.5 1_555 1_555 1_555 no C(4) C(7) H(8) 109.5 1_555 1_555 1_555 no H(6) C(7) H(7) 109.5 1_555 1_555 1_555 no H(6) C(7) H(8) 109.5 1_555 1_555 1_555 no H(7) C(7) H(8) 109.5 1_555 1_555 1_555 no O(1) C(8) O(2) 123.0(4) 1_555 1_555 1_555 yes O(1) C(8) C(1) 126.6(5) 1_555 1_555 1_555 yes O(2) C(8) C(1) 110.4(4) 1_555 1_555 1_555 yes O(2) C(9) C(10) 111.3(4) 1_555 1_555 1_555 yes O(2) C(9) H(9) 109.0 1_555 1_555 1_555 no O(2) C(9) H(10) 109.0 1_555 1_555 1_555 no C(10) C(9) H(9) 109.0 1_555 1_555 1_555 no C(10) C(9) H(10) 109.0 1_555 1_555 1_555 no H(9) C(9) H(10) 109.5 1_555 1_555 1_555 no P(1) C(10) C(9) 116.8(3) 1_555 1_555 1_555 yes P(1) C(10) H(11) 107.6 1_555 1_555 1_555 no P(1) C(10) H(12) 107.6 1_555 1_555 1_555 no C(9) C(10) H(11) 107.6 1_555 1_555 1_555 no C(9) C(10) H(12) 107.6 1_555 1_555 1_555 no H(11) C(10) H(12) 109.5 1_555 1_555 1_555 no P(1) C(11) C(12) 120.6(3) 1_555 1_555 1_555 yes P(1) C(11) C(16) 121.1(4) 1_555 1_555 1_555 yes C(12) C(11) C(16) 118.3(4) 1_555 1_555 1_555 yes C(11) C(12) C(13) 120.7(5) 1_555 1_555 1_555 yes C(11) C(12) H(13) 119.6 1_555 1_555 1_555 no C(13) C(12) H(13) 119.6 1_555 1_555 1_555 no C(12) C(13) C(14) 120.6(5) 1_555 1_555 1_555 yes C(12) C(13) H(14) 119.7 1_555 1_555 1_555 no C(14) C(13) H(14) 119.7 1_555 1_555 1_555 no C(13) C(14) C(15) 120.0(5) 1_555 1_555 1_555 yes C(13) C(14) H(15) 120.0 1_555 1_555 1_555 no C(15) C(14) H(15) 120.0 1_555 1_555 1_555 no C(14) C(15) C(16) 119.1(5) 1_555 1_555 1_555 yes C(14) C(15) H(16) 120.5 1_555 1_555 1_555 no C(16) C(15) H(16) 120.5 1_555 1_555 1_555 no C(11) C(16) C(15) 121.3(5) 1_555 1_555 1_555 yes C(11) C(16) H(17) 119.4 1_555 1_555 1_555 no C(15) C(16) H(17) 119.4 1_555 1_555 1_555 no P(1) C(17) C(18) 121.4(4) 1_555 1_555 1_555 yes P(1) C(17) C(22) 119.5(4) 1_555 1_555 1_555 yes C(18) C(17) C(22) 119.0(5) 1_555 1_555 1_555 yes C(17) C(18) C(19) 119.9(5) 1_555 1_555 1_555 yes C(17) C(18) H(18) 120.0 1_555 1_555 1_555 no C(19) C(18) H(18) 120.0 1_555 1_555 1_555 no C(18) C(19) C(20) 121.1(5) 1_555 1_555 1_555 yes C(18) C(19) H(19) 119.4 1_555 1_555 1_555 no C(20) C(19) H(19) 119.4 1_555 1_555 1_555 no C(19) C(20) C(21) 119.6(5) 1_555 1_555 1_555 yes C(19) C(20) H(20) 120.2 1_555 1_555 1_555 no C(21) C(20) H(20) 120.2 1_555 1_555 1_555 no C(20) C(21) C(22) 120.0(5) 1_555 1_555 1_555 yes C(20) C(21) H(21) 120.0 1_555 1_555 1_555 no C(22) C(21) H(21) 120.0 1_555 1_555 1_555 no C(17) C(22) C(21) 120.2(5) 1_555 1_555 1_555 yes C(17) C(22) H(22) 119.9 1_555 1_555 1_555 no C(21) C(22) H(22) 119.9 1_555 1_555 1_555 no P(2) C(23) H(23) 109.5 1_555 1_555 1_555 no P(2) C(23) H(24) 109.5 1_555 1_555 1_555 no P(2) C(23) H(25) 109.5 1_555 1_555 1_555 no H(23) C(23) H(24) 109.5 1_555 1_555 1_555 no H(23) C(23) H(25) 109.5 1_555 1_555 1_555 no H(24) C(23) H(25) 109.5 1_555 1_555 1_555 no P(2) C(24) H(26) 109.5 1_555 1_555 1_555 no P(2) C(24) H(27) 109.5 1_555 1_555 1_555 no P(2) C(24) H(28) 109.5 1_555 1_555 1_555 no H(26) C(24) H(27) 109.5 1_555 1_555 1_555 no H(26) C(24) H(28) 109.5 1_555 1_555 1_555 no H(27) C(24) H(28) 109.5 1_555 1_555 1_555 no P(2) C(25) H(29) 109.5 1_555 1_555 1_555 no P(2) C(25) H(30) 109.5 1_555 1_555 1_555 no P(2) C(25) H(31) 109.5 1_555 1_555 1_555 no H(29) C(25) H(30) 109.5 1_555 1_555 1_555 no H(29) C(25) H(31) 109.5 1_555 1_555 1_555 no H(30) C(25) H(31) 109.5 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag I(1) Ru(1) P(1) C(10) -61.5(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(11) 55.3(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(17) 179.3(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(23) -152.6(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(24) 89.2(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(25) -29.6(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(2) -64.8(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(5) 179.2(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(8) 60.9(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(1) 118.9(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(3) -122.0(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(6) -1.6(5) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(2) 61.7(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(4) -179.6(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(3) 0.6(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(5) 117.6(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(7) -124.3(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(1) -1.3(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(4) -116.9(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(10) C(9) -77.2(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(11) C(12) -68.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(11) C(16) 109.4(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(17) C(18) 160.6(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(17) C(22) -22.9(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -59.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 123.9(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 65.0(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(8) O(1) -100.3(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(8) O(2) 77.0(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 61.9(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(8) -107.7(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -61.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 58.1(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -125.4(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -60.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 129.1(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 63.4(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -64.3(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -65.4(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(8) 104.8(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 63.0(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -126.4(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(23) -60.2(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(24) -178.4(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(25) 62.8(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -159.5(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 84.5(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(8) -33.8(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 28.3(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 147.4(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -92.2(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -75.9(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 42.8(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -160.8(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -43.8(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 74.4(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -99.9(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 144.5(2) 1_555 1_555 1_555 1_555 yes P(1) C(10) C(9) O(2) 36.9(5) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(12) C(13) 177.9(4) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(16) C(15) -178.5(4) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(18) C(19) 178.7(4) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(22) C(21) -178.2(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(10) -153.1(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(11) -36.2(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(17) 87.8(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) 71.5(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -44.5(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(8) -162.8(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) -151.7(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -32.6(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) 87.8(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 155.9(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -85.4(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 99.8(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) -143.2(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(7) -25.1(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 161.6(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) 46.0(3) 1_555 1_555 1_555 1_555 yes O(1) C(8) O(2) C(9) 44.5(6) 1_555 1_555 1_555 1_555 yes O(1) C(8) C(1) C(2) -11.8(8) 1_555 1_555 1_555 1_555 yes O(1) C(8) C(1) C(5) -179.9(4) 1_555 1_555 1_555 1_555 yes O(2) C(8) C(1) C(2) 165.4(4) 1_555 1_555 1_555 1_555 yes O(2) C(8) C(1) C(5) -2.7(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(10) 43.8(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(11) 160.7(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(17) -75.4(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(23) 69.3(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(24) -48.8(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(25) -167.6(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 119.1(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -120.5(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -36.9(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 81.8(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -77.9(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 39.1(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 157.2(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -115.6(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -119.1(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -81.9(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -39.0(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -3.0(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 37.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 78.1(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 115.6(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -1.4(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 169.2(4) 1_555 1_555 1_555 1_555 yes C(1) C(8) O(2) C(9) -132.8(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(10) 26.9(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(11) 143.8(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(17) -92.2(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(23) 119.8(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(24) 1.6(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(25) -117.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -116.0(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(8) 125.7(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 118.7(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -35.6(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 81.4(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -160.5(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -77.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 35.4(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 77.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 116.0(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) -0.5(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -118.7(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -80.8(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 2.8(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -167.5(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(10) 77.9(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(11) -165.2(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(17) -41.2(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(23) 101.1(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(24) -17.1(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(25) -135.9(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -80.6(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(8) 161.1(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 120.4(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 117.0(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -124.9(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -37.5(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 37.2(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 80.1(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 2.2(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(8) -167.4(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -117.0(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(10) 107.4(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(11) -135.7(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(17) -11.8(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(23) 63.7(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(24) -54.4(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(25) -173.2(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -38.3(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(8) -156.6(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 157.5(5) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 37.9(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 173.4(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(8) 169.8(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(10) 82.3(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(11) -160.9(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(17) -36.9(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(23) 37.5(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(24) -80.7(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(25) 160.5(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(8) -118.3(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -159.6(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 118.1(6) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) -174.2(4) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(8) 16.2(8) 1_555 1_555 1_555 1_555 yes C(8) O(2) C(9) C(10) 64.2(5) 1_555 1_555 1_555 1_555 yes C(9) C(10) P(1) C(11) 153.3(4) 1_555 1_555 1_555 1_555 yes C(9) C(10) P(1) C(17) 50.2(4) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(11) C(12) 55.5(4) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(11) C(16) -126.9(4) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(17) C(18) 36.1(4) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(17) C(22) -147.4(4) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(18) -65.5(4) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(22) 111.0(4) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -0.3(8) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) 1.5(8) 1_555 1_555 1_555 1_555 yes C(12) C(11) P(1) C(17) 160.3(4) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) -0.8(8) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 1.1(8) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) 0.1(7) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -1.7(9) 1_555 1_555 1_555 1_555 yes C(16) C(11) P(1) C(17) -22.0(4) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -1.3(9) 1_555 1_555 1_555 1_555 yes C(17) C(22) C(21) C(20) 0.0(7) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(22) C(21) -1.6(7) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) -0.4(9) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(17) C(22) 2.3(8) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) 1.0(8) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #===END data_(C5H2MePhCO2CH2CH2PPh2)Ru(PMe3)I_complex_2b-I _database_code_depnum_ccdc_archive 'CCDC 200478' #------------------------------------------------------------------------------ _audit_creation_date 'Sat Dec 14 03:48:08 2002' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction teXsan _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement teXsan _computing_publication_material teXsan _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 715.51 _chemical_formula_analytical ? _chemical_formula_sum 'C30 H33 I O2 P2 Ru ' _chemical_formula_moiety 'C30 H33 I O2 P2 Ru ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 12.253(1) _cell_length_b 13.816(2) _cell_length_c 17.320(2) _cell_angle_alpha 90 _cell_angle_beta 99.179(9) _cell_angle_gamma 90 _cell_volume 2894.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 198.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 18.6 _cell_measurement_theta_max 19.8 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.642 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1424.00 _exptl_absorpt_coefficient_mu 1.745 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.922 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 198.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -9.14 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 2 -1 -1 3 -1 -3 1 4 _diffrn_reflns_number 6938 _reflns_number_total 6636 _reflns_number_gt 4287 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_av_sigmaI/netI 0.130 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.04225 _diffrn_orient_matrix_UB_12 0.05905 _diffrn_orient_matrix_UB_13 -0.01086 _diffrn_orient_matrix_UB_21 -0.01493 _diffrn_orient_matrix_UB_22 -0.01490 _diffrn_orient_matrix_UB_23 -0.05721 _diffrn_orient_matrix_UB_31 -0.06948 _diffrn_orient_matrix_UB_32 0.03911 _diffrn_orient_matrix_UB_33 -0.00541 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; I I -0.474 1.812 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I(1) I 0.63480(3) 0.38638(3) -0.35968(2) 0.0378(1) Uani 1.00 d . . . Ru(1) Ru 0.47799(3) 0.40211(3) -0.26563(2) 0.02398(10) Uani 1.00 d . . . P(1) P 0.3404(1) 0.3816(1) -0.37353(8) 0.0263(3) Uani 1.00 d . . . P(2) P 0.5073(1) 0.2399(1) -0.23523(9) 0.0314(4) Uani 1.00 d . . . O(1) O 0.4888(4) 0.6573(3) -0.3558(2) 0.049(1) Uani 1.00 d . . . O(2) O 0.3186(3) 0.5984(3) -0.3492(2) 0.038(1) Uani 1.00 d . . . C(1) C 0.4590(4) 0.5593(4) -0.2474(3) 0.032(1) Uani 1.00 d . . . C(2) C 0.5674(5) 0.5379(4) -0.2112(3) 0.035(1) Uani 1.00 d . . . C(3) C 0.5596(4) 0.4686(4) -0.1521(3) 0.031(1) Uani 1.00 d . . . C(4) C 0.4438(4) 0.4493(4) -0.1480(3) 0.031(1) Uani 1.00 d . . . C(5) C 0.3822(4) 0.5033(4) -0.2101(3) 0.030(1) Uani 1.00 d . . . C(6) C 0.6748(5) 0.5828(5) -0.2262(4) 0.049(2) Uani 1.00 d . . . C(7) C 0.4024(4) 0.3967(4) -0.0857(3) 0.031(1) Uani 1.00 d . . . C(8) C 0.4748(5) 0.3650(4) -0.0191(3) 0.035(1) Uani 1.00 d . . . C(9) C 0.4357(6) 0.3162(5) 0.0402(4) 0.047(2) Uani 1.00 d . . . C(10) C 0.3258(6) 0.2977(4) 0.0372(4) 0.045(2) Uani 1.00 d . . . C(11) C 0.2511(5) 0.3289(4) -0.0271(3) 0.037(2) Uani 1.00 d . . . C(12) C 0.2884(4) 0.3784(4) -0.0871(3) 0.033(1) Uani 1.00 d . . . C(13) C 0.4296(5) 0.6122(4) -0.3207(3) 0.034(1) Uani 1.00 d . . . C(14) C 0.2968(5) 0.5775(4) -0.4316(4) 0.042(2) Uani 1.00 d . . . C(15) C 0.3404(5) 0.4770(4) -0.4488(3) 0.036(1) Uani 1.00 d . . . C(16) C 0.1952(4) 0.3830(4) -0.3567(3) 0.030(1) Uani 1.00 d . . . C(17) C 0.1722(4) 0.3519(4) -0.2855(4) 0.035(1) Uani 1.00 d . . . C(18) C 0.0646(5) 0.3535(5) -0.2679(4) 0.039(2) Uani 1.00 d . . . C(19) C -0.0213(5) 0.3876(5) -0.3252(5) 0.053(2) Uani 1.00 d . . . C(20) C 0.0010(5) 0.4155(5) -0.3964(4) 0.049(2) Uani 1.00 d . . . C(21) C 0.1088(5) 0.4122(4) -0.4135(4) 0.039(2) Uani 1.00 d . . . C(22) C 0.3370(4) 0.2742(4) -0.4358(3) 0.027(1) Uani 1.00 d . . . C(23) C 0.2746(4) 0.1929(4) -0.4226(4) 0.036(2) Uani 1.00 d . . . C(24) C 0.2793(5) 0.1085(4) -0.4655(4) 0.044(2) Uani 1.00 d . . . C(25) C 0.3448(5) 0.1046(5) -0.5217(4) 0.047(2) Uani 1.00 d . . . C(26) C 0.4051(5) 0.1855(5) -0.5384(4) 0.044(2) Uani 1.00 d . . . C(27) C 0.4034(5) 0.2700(4) -0.4950(4) 0.040(2) Uani 1.00 d . . . C(28) C 0.4000(5) 0.1753(4) -0.1949(4) 0.048(2) Uani 1.00 d . . . C(29) C 0.5363(5) 0.1519(5) -0.3078(4) 0.043(2) Uani 1.00 d . . . C(30) C 0.6281(5) 0.2226(5) -0.1595(4) 0.052(2) Uani 1.00 d . . . H(1) H 0.6206 0.4391 -0.1199 0.0374 Uiso 1.00 calc . . . H(2) H 0.3041 0.5027 -0.2247 0.0356 Uiso 1.00 calc . . . H(3) H 0.7227 0.5335 -0.2392 0.0590 Uiso 1.00 calc . . . H(4) H 0.7090 0.6157 -0.1806 0.0590 Uiso 1.00 calc . . . H(5) H 0.6600 0.6274 -0.2683 0.0590 Uiso 1.00 calc . . . H(6) H 0.5518 0.3774 -0.0150 0.0418 Uiso 1.00 calc . . . H(7) H 0.4864 0.2951 0.0843 0.0567 Uiso 1.00 calc . . . H(8) H 0.3004 0.2637 0.0786 0.0541 Uiso 1.00 calc . . . H(9) H 0.1744 0.3163 -0.0296 0.0445 Uiso 1.00 calc . . . H(10) H 0.2366 0.4006 -0.1302 0.0391 Uiso 1.00 calc . . . H(11) H 0.3322 0.6249 -0.4588 0.0508 Uiso 1.00 calc . . . H(12) H 0.2193 0.5796 -0.4490 0.0508 Uiso 1.00 calc . . . H(13) H 0.2965 0.4542 -0.4954 0.0429 Uiso 1.00 calc . . . H(14) H 0.4146 0.4849 -0.4573 0.0429 Uiso 1.00 calc . . . H(15) H 0.2308 0.3289 -0.2473 0.0420 Uiso 1.00 calc . . . H(16) H 0.0498 0.3320 -0.2185 0.0469 Uiso 1.00 calc . . . H(17) H -0.0947 0.3911 -0.3142 0.0641 Uiso 1.00 calc . . . H(18) H -0.0575 0.4375 -0.4351 0.0591 Uiso 1.00 calc . . . H(19) H 0.1226 0.4299 -0.4640 0.0472 Uiso 1.00 calc . . . H(20) H 0.2281 0.1955 -0.3837 0.0432 Uiso 1.00 calc . . . H(21) H 0.2369 0.0537 -0.4555 0.0527 Uiso 1.00 calc . . . H(22) H 0.3496 0.0462 -0.5499 0.0569 Uiso 1.00 calc . . . H(23) H 0.4477 0.1828 -0.5796 0.0524 Uiso 1.00 calc . . . H(24) H 0.4466 0.3242 -0.5052 0.0481 Uiso 1.00 calc . . . H(25) H 0.3394 0.1631 -0.2352 0.0582 Uiso 1.00 calc . . . H(26) H 0.3759 0.2134 -0.1551 0.0582 Uiso 1.00 calc . . . H(27) H 0.4287 0.1156 -0.1732 0.0582 Uiso 1.00 calc . . . H(28) H 0.4713 0.1410 -0.3446 0.0522 Uiso 1.00 calc . . . H(29) H 0.5599 0.0928 -0.2824 0.0522 Uiso 1.00 calc . . . H(30) H 0.5930 0.1762 -0.3341 0.0522 Uiso 1.00 calc . . . H(31) H 0.6297 0.1576 -0.1413 0.0628 Uiso 1.00 calc . . . H(32) H 0.6237 0.2654 -0.1172 0.0628 Uiso 1.00 calc . . . H(33) H 0.6934 0.2357 -0.1807 0.0628 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I(1) 0.0264(2) 0.0519(2) 0.0387(2) -0.0029(2) 0.0161(1) -0.0031(2) Ru(1) 0.0173(2) 0.0289(2) 0.0268(2) -0.0010(2) 0.0067(2) 0.0023(2) P(1) 0.0213(6) 0.0289(7) 0.0288(7) 0.0009(5) 0.0045(5) 0.0046(6) P(2) 0.0242(6) 0.0331(7) 0.0373(8) 0.0065(6) 0.0067(6) 0.0050(6) O(1) 0.062(3) 0.042(2) 0.046(2) -0.013(2) 0.020(2) 0.009(2) O(2) 0.044(2) 0.034(2) 0.039(2) 0.008(2) 0.016(2) 0.010(2) C(1) 0.036(3) 0.030(3) 0.034(3) -0.007(2) 0.020(2) -0.005(2) C(2) 0.037(3) 0.039(3) 0.034(3) -0.015(2) 0.017(2) -0.010(3) C(3) 0.020(2) 0.041(3) 0.032(3) -0.003(2) 0.003(2) -0.003(2) C(4) 0.029(3) 0.036(3) 0.030(3) -0.003(2) 0.014(2) -0.006(2) C(5) 0.025(2) 0.035(3) 0.031(3) 0.004(2) 0.013(2) -0.004(2) C(6) 0.037(3) 0.061(4) 0.051(4) -0.027(3) 0.014(3) -0.004(3) C(7) 0.039(3) 0.026(3) 0.032(3) -0.001(2) 0.018(2) -0.005(2) C(8) 0.039(3) 0.032(3) 0.032(3) 0.002(2) 0.000(2) 0.003(2) C(9) 0.057(4) 0.044(4) 0.041(3) -0.010(3) 0.007(3) 0.004(3) C(10) 0.070(4) 0.030(3) 0.040(3) -0.008(3) 0.027(3) 0.007(3) C(11) 0.040(3) 0.034(3) 0.043(3) -0.009(2) 0.025(2) -0.006(3) C(12) 0.025(3) 0.034(3) 0.040(3) -0.002(2) 0.010(2) -0.002(2) C(13) 0.041(3) 0.022(3) 0.042(3) -0.004(2) 0.018(2) -0.002(2) C(14) 0.053(4) 0.035(3) 0.041(3) 0.013(3) 0.014(3) 0.012(3) C(15) 0.046(3) 0.031(3) 0.030(3) -0.001(3) 0.006(2) 0.007(2) C(16) 0.026(2) 0.028(3) 0.036(3) 0.000(2) 0.004(2) 0.002(2) C(17) 0.022(3) 0.037(3) 0.045(3) -0.002(2) 0.004(2) -0.002(3) C(18) 0.029(3) 0.052(4) 0.038(3) -0.006(3) 0.008(2) -0.008(3) C(19) 0.017(3) 0.053(4) 0.089(5) 0.003(3) 0.005(3) -0.024(4) C(20) 0.027(3) 0.051(4) 0.064(4) 0.002(3) -0.012(3) 0.004(3) C(21) 0.031(3) 0.037(3) 0.047(3) 0.003(2) -0.003(3) 0.006(3) C(22) 0.023(2) 0.032(3) 0.025(3) 0.004(2) 0.003(2) 0.007(2) C(23) 0.027(3) 0.034(3) 0.045(3) 0.003(2) 0.002(2) 0.007(3) C(24) 0.031(3) 0.034(3) 0.062(4) -0.006(2) -0.009(3) 0.012(3) C(25) 0.047(4) 0.041(3) 0.050(4) 0.000(3) -0.005(3) -0.008(3) C(26) 0.042(3) 0.045(4) 0.044(3) -0.003(3) 0.010(3) -0.008(3) C(27) 0.044(3) 0.032(3) 0.047(3) -0.004(3) 0.015(3) -0.001(3) C(28) 0.047(3) 0.032(3) 0.072(4) -0.001(3) 0.027(3) 0.011(3) C(29) 0.037(3) 0.041(3) 0.052(4) 0.007(3) 0.007(3) 0.001(3) C(30) 0.044(3) 0.060(4) 0.046(4) 0.009(3) -0.013(3) 0.002(3) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 3sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4287 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0449 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0576 _refine_ls_wR_factor_gt 0.0576 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_shift/su_max 0.0400 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_min -0.56 _refine_diff_density_max 0.72 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I(1) Ru(1) 2.7186(6) 1_555 1_555 yes Ru(1) P(1) 2.326(1) 1_555 1_555 yes Ru(1) P(2) 2.317(2) 1_555 1_555 yes Ru(1) C(1) 2.212(6) 1_555 1_555 yes Ru(1) C(2) 2.297(5) 1_555 1_555 yes Ru(1) C(3) 2.255(5) 1_555 1_555 yes Ru(1) C(4) 2.241(5) 1_555 1_555 yes Ru(1) C(5) 2.148(5) 1_555 1_555 yes P(1) C(15) 1.855(6) 1_555 1_555 yes P(1) C(16) 1.848(5) 1_555 1_555 yes P(1) C(22) 1.831(6) 1_555 1_555 yes P(2) C(28) 1.819(6) 1_555 1_555 yes P(2) C(29) 1.823(7) 1_555 1_555 yes P(2) C(30) 1.830(6) 1_555 1_555 yes O(1) C(13) 1.194(7) 1_555 1_555 yes O(2) C(13) 1.385(7) 1_555 1_555 yes O(2) C(14) 1.438(7) 1_555 1_555 yes C(1) C(2) 1.407(8) 1_555 1_555 yes C(1) C(5) 1.447(7) 1_555 1_555 yes C(1) C(13) 1.459(8) 1_555 1_555 yes C(2) C(3) 1.416(8) 1_555 1_555 yes C(2) C(6) 1.514(8) 1_555 1_555 yes C(3) C(4) 1.456(7) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.423(7) 1_555 1_555 yes C(4) C(7) 1.458(7) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.950 1_555 1_555 no C(6) H(5) 0.950 1_555 1_555 no C(7) C(8) 1.408(8) 1_555 1_555 yes C(7) C(12) 1.416(7) 1_555 1_555 yes C(8) C(9) 1.377(8) 1_555 1_555 yes C(8) H(6) 0.950 1_555 1_555 no C(9) C(10) 1.363(9) 1_555 1_555 yes C(9) H(7) 0.950 1_555 1_555 no C(10) C(11) 1.392(8) 1_555 1_555 yes C(10) H(8) 0.950 1_555 1_555 no C(11) C(12) 1.382(8) 1_555 1_555 yes C(11) H(9) 0.950 1_555 1_555 no C(12) H(10) 0.950 1_555 1_555 no C(14) C(15) 1.534(8) 1_555 1_555 yes C(14) H(11) 0.950 1_555 1_555 no C(14) H(12) 0.950 1_555 1_555 no C(15) H(13) 0.950 1_555 1_555 no C(15) H(14) 0.950 1_555 1_555 no C(16) C(17) 1.378(8) 1_555 1_555 yes C(16) C(21) 1.384(8) 1_555 1_555 yes C(17) C(18) 1.400(8) 1_555 1_555 yes C(17) H(15) 0.950 1_555 1_555 no C(18) C(19) 1.407(9) 1_555 1_555 yes C(18) H(16) 0.950 1_555 1_555 no C(19) C(20) 1.36(1) 1_555 1_555 yes C(19) H(17) 0.950 1_555 1_555 no C(20) C(21) 1.399(9) 1_555 1_555 yes C(20) H(18) 0.950 1_555 1_555 no C(21) H(19) 0.950 1_555 1_555 no C(22) C(23) 1.398(8) 1_555 1_555 yes C(22) C(27) 1.408(8) 1_555 1_555 yes C(23) C(24) 1.389(9) 1_555 1_555 yes C(23) H(20) 0.950 1_555 1_555 no C(24) C(25) 1.358(10) 1_555 1_555 yes C(24) H(21) 0.950 1_555 1_555 no C(25) C(26) 1.395(9) 1_555 1_555 yes C(25) H(22) 0.950 1_555 1_555 no C(26) C(27) 1.390(8) 1_555 1_555 yes C(26) H(23) 0.950 1_555 1_555 no C(27) H(24) 0.950 1_555 1_555 no C(28) H(25) 0.950 1_555 1_555 no C(28) H(26) 0.950 1_555 1_555 no C(28) H(27) 0.950 1_555 1_555 no C(29) H(28) 0.950 1_555 1_555 no C(29) H(29) 0.950 1_555 1_555 no C(29) H(30) 0.950 1_555 1_555 no C(30) H(31) 0.950 1_555 1_555 no C(30) H(32) 0.950 1_555 1_555 no C(30) H(33) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I(1) Ru(1) P(1) 90.00(4) 1_555 1_555 1_555 yes I(1) Ru(1) P(2) 87.71(4) 1_555 1_555 1_555 yes I(1) Ru(1) C(1) 105.3(1) 1_555 1_555 1_555 yes I(1) Ru(1) C(2) 88.6(1) 1_555 1_555 1_555 yes I(1) Ru(1) C(3) 107.3(1) 1_555 1_555 1_555 yes I(1) Ru(1) C(4) 145.1(1) 1_555 1_555 1_555 yes I(1) Ru(1) C(5) 144.0(1) 1_555 1_555 1_555 yes P(1) Ru(1) P(2) 97.52(5) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 98.9(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 131.8(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 156.1(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 123.3(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 93.5(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 158.9(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 130.5(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 99.5(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 96.9(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 127.1(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 36.3(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 61.2(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 63.0(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.7(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 36.2(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 62.3(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.9(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 37.8(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 62.8(2) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 37.8(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(15) 113.3(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(16) 117.7(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(22) 121.2(2) 1_555 1_555 1_555 yes C(15) P(1) C(16) 102.2(3) 1_555 1_555 1_555 yes C(15) P(1) C(22) 99.5(2) 1_555 1_555 1_555 yes C(16) P(1) C(22) 99.8(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(28) 117.8(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(29) 121.9(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(30) 111.6(2) 1_555 1_555 1_555 yes C(28) P(2) C(29) 99.8(3) 1_555 1_555 1_555 yes C(28) P(2) C(30) 102.2(3) 1_555 1_555 1_555 yes C(29) P(2) C(30) 100.5(3) 1_555 1_555 1_555 yes C(13) O(2) C(14) 113.4(4) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 75.1(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 68.2(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(13) 112.6(4) 1_555 1_555 1_555 yes C(2) C(1) C(5) 108.8(5) 1_555 1_555 1_555 yes C(2) C(1) C(13) 125.3(5) 1_555 1_555 1_555 yes C(5) C(1) C(13) 124.6(5) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 68.5(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 70.3(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 129.4(4) 1_555 1_555 1_555 yes C(1) C(2) C(3) 107.2(5) 1_555 1_555 1_555 yes C(1) C(2) C(6) 128.4(5) 1_555 1_555 1_555 yes C(3) C(2) C(6) 124.2(5) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 73.5(3) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 70.6(3) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 122.4 1_555 1_555 1_555 no C(2) C(3) C(4) 109.7(5) 1_555 1_555 1_555 yes C(2) C(3) H(1) 125.1 1_555 1_555 1_555 no C(4) C(3) H(1) 125.1 1_555 1_555 1_555 no Ru(1) C(4) C(3) 71.6(3) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 67.6(3) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 131.7(4) 1_555 1_555 1_555 yes C(3) C(4) C(5) 105.7(5) 1_555 1_555 1_555 yes C(3) C(4) C(7) 125.7(5) 1_555 1_555 1_555 yes C(5) C(4) C(7) 128.1(5) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 73.0(3) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 74.7(3) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 118.3 1_555 1_555 1_555 no C(1) C(5) C(4) 108.3(4) 1_555 1_555 1_555 yes C(1) C(5) H(2) 125.9 1_555 1_555 1_555 no C(4) C(5) H(2) 125.9 1_555 1_555 1_555 no C(2) C(6) H(3) 109.5 1_555 1_555 1_555 no C(2) C(6) H(4) 109.5 1_555 1_555 1_555 no C(2) C(6) H(5) 109.5 1_555 1_555 1_555 no H(3) C(6) H(4) 109.5 1_555 1_555 1_555 no H(3) C(6) H(5) 109.5 1_555 1_555 1_555 no H(4) C(6) H(5) 109.5 1_555 1_555 1_555 no C(4) C(7) C(8) 120.9(5) 1_555 1_555 1_555 yes C(4) C(7) C(12) 122.3(5) 1_555 1_555 1_555 yes C(8) C(7) C(12) 116.7(5) 1_555 1_555 1_555 yes C(7) C(8) C(9) 120.9(5) 1_555 1_555 1_555 yes C(7) C(8) H(6) 119.5 1_555 1_555 1_555 no C(9) C(8) H(6) 119.5 1_555 1_555 1_555 no C(8) C(9) C(10) 121.5(6) 1_555 1_555 1_555 yes C(8) C(9) H(7) 119.2 1_555 1_555 1_555 no C(10) C(9) H(7) 119.2 1_555 1_555 1_555 no C(9) C(10) C(11) 119.5(5) 1_555 1_555 1_555 yes C(9) C(10) H(8) 120.3 1_555 1_555 1_555 no C(11) C(10) H(8) 120.3 1_555 1_555 1_555 no C(10) C(11) C(12) 120.1(5) 1_555 1_555 1_555 yes C(10) C(11) H(9) 120.0 1_555 1_555 1_555 no C(12) C(11) H(9) 120.0 1_555 1_555 1_555 no C(7) C(12) C(11) 121.2(5) 1_555 1_555 1_555 yes C(7) C(12) H(10) 119.4 1_555 1_555 1_555 no C(11) C(12) H(10) 119.4 1_555 1_555 1_555 no O(1) C(13) O(2) 122.2(5) 1_555 1_555 1_555 yes O(1) C(13) C(1) 128.2(5) 1_555 1_555 1_555 yes O(2) C(13) C(1) 109.5(4) 1_555 1_555 1_555 yes O(2) C(14) C(15) 111.0(5) 1_555 1_555 1_555 yes O(2) C(14) H(11) 109.1 1_555 1_555 1_555 no O(2) C(14) H(12) 109.1 1_555 1_555 1_555 no C(15) C(14) H(11) 109.1 1_555 1_555 1_555 no C(15) C(14) H(12) 109.1 1_555 1_555 1_555 no H(11) C(14) H(12) 109.5 1_555 1_555 1_555 no P(1) C(15) C(14) 117.9(4) 1_555 1_555 1_555 yes P(1) C(15) H(13) 107.3 1_555 1_555 1_555 no P(1) C(15) H(14) 107.3 1_555 1_555 1_555 no C(14) C(15) H(13) 107.3 1_555 1_555 1_555 no C(14) C(15) H(14) 107.3 1_555 1_555 1_555 no H(13) C(15) H(14) 109.4 1_555 1_555 1_555 no P(1) C(16) C(17) 118.5(4) 1_555 1_555 1_555 yes P(1) C(16) C(21) 122.5(4) 1_555 1_555 1_555 yes C(17) C(16) C(21) 118.9(5) 1_555 1_555 1_555 yes C(16) C(17) C(18) 121.6(5) 1_555 1_555 1_555 yes C(16) C(17) H(15) 119.2 1_555 1_555 1_555 no C(18) C(17) H(15) 119.2 1_555 1_555 1_555 no C(17) C(18) C(19) 118.5(6) 1_555 1_555 1_555 yes C(17) C(18) H(16) 120.8 1_555 1_555 1_555 no C(19) C(18) H(16) 120.8 1_555 1_555 1_555 no C(18) C(19) C(20) 119.9(5) 1_555 1_555 1_555 yes C(18) C(19) H(17) 120.1 1_555 1_555 1_555 no C(20) C(19) H(17) 120.1 1_555 1_555 1_555 no C(19) C(20) C(21) 121.0(6) 1_555 1_555 1_555 yes C(19) C(20) H(18) 119.5 1_555 1_555 1_555 no C(21) C(20) H(18) 119.5 1_555 1_555 1_555 no C(16) C(21) C(20) 120.0(6) 1_555 1_555 1_555 yes C(16) C(21) H(19) 120.0 1_555 1_555 1_555 no C(20) C(21) H(19) 120.0 1_555 1_555 1_555 no P(1) C(22) C(23) 121.0(4) 1_555 1_555 1_555 yes P(1) C(22) C(27) 120.1(4) 1_555 1_555 1_555 yes C(23) C(22) C(27) 118.7(5) 1_555 1_555 1_555 yes C(22) C(23) C(24) 121.1(6) 1_555 1_555 1_555 yes C(22) C(23) H(20) 119.4 1_555 1_555 1_555 no C(24) C(23) H(20) 119.5 1_555 1_555 1_555 no C(23) C(24) C(25) 119.7(6) 1_555 1_555 1_555 yes C(23) C(24) H(21) 120.1 1_555 1_555 1_555 no C(25) C(24) H(21) 120.1 1_555 1_555 1_555 no C(24) C(25) C(26) 120.7(6) 1_555 1_555 1_555 yes C(24) C(25) H(22) 119.7 1_555 1_555 1_555 no C(26) C(25) H(22) 119.7 1_555 1_555 1_555 no C(25) C(26) C(27) 120.4(6) 1_555 1_555 1_555 yes C(25) C(26) H(23) 119.8 1_555 1_555 1_555 no C(27) C(26) H(23) 119.8 1_555 1_555 1_555 no C(22) C(27) C(26) 119.2(5) 1_555 1_555 1_555 yes C(22) C(27) H(24) 120.4 1_555 1_555 1_555 no C(26) C(27) H(24) 120.4 1_555 1_555 1_555 no P(2) C(28) H(25) 109.5 1_555 1_555 1_555 no P(2) C(28) H(26) 109.5 1_555 1_555 1_555 no P(2) C(28) H(27) 109.5 1_555 1_555 1_555 no H(25) C(28) H(26) 109.5 1_555 1_555 1_555 no H(25) C(28) H(27) 109.5 1_555 1_555 1_555 no H(26) C(28) H(27) 109.5 1_555 1_555 1_555 no P(2) C(29) H(28) 109.5 1_555 1_555 1_555 no P(2) C(29) H(29) 109.5 1_555 1_555 1_555 no P(2) C(29) H(30) 109.5 1_555 1_555 1_555 no H(28) C(29) H(29) 109.5 1_555 1_555 1_555 no H(28) C(29) H(30) 109.5 1_555 1_555 1_555 no H(29) C(29) H(30) 109.5 1_555 1_555 1_555 no P(2) C(30) H(31) 109.5 1_555 1_555 1_555 no P(2) C(30) H(32) 109.5 1_555 1_555 1_555 no P(2) C(30) H(33) 109.5 1_555 1_555 1_555 no H(31) C(30) H(32) 109.5 1_555 1_555 1_555 no H(31) C(30) H(33) 109.5 1_555 1_555 1_555 no H(32) C(30) H(33) 109.5 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag I(1) Ru(1) P(1) C(15) -61.1(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(16) 179.8(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(22) 57.0(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(28) -160.5(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(29) -36.8(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(30) 81.7(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(2) -65.3(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(5) 176.9(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(13) 57.1(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(1) 118.8(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(3) -122.6(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(6) -4.0(5) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(2) 61.9(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(4) -179.5(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(3) 0.8(5) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(5) 117.2(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(7) -121.1(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(1) -5.1(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(4) -120.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(15) C(14) -74.1(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(16) C(17) -29.4(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(16) C(21) 152.0(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(22) C(23) 93.5(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(22) C(27) -82.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -59.9(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 124.0(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 66.9(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(13) O(1) -99.2(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(13) O(2) 77.1(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 60.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(13) -107.4(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -61.7(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 58.8(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -124.8(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -59.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 128.7(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 63.5(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -65.8(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(8) 101.5(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(12) -81.2(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -64.7(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(13) 103.1(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 61.9(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -126.3(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(28) -70.8(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(29) 52.9(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(30) 171.4(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -157.8(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 84.4(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(13) -35.3(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 30.0(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 148.7(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -92.7(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -72.8(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 45.7(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -159.7(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -43.2(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 78.5(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -99.9(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 145.0(3) 1_555 1_555 1_555 1_555 yes P(1) C(15) C(14) O(2) 31.6(6) 1_555 1_555 1_555 1_555 yes P(1) C(16) C(17) C(18) 178.3(5) 1_555 1_555 1_555 1_555 yes P(1) C(16) C(21) C(20) -177.4(5) 1_555 1_555 1_555 1_555 yes P(1) C(22) C(23) C(24) -174.4(4) 1_555 1_555 1_555 1_555 yes P(1) C(22) C(27) C(26) 175.9(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(15) -148.8(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(16) 92.1(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(22) -30.7(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) 61.3(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -56.5(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(13) -176.2(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) -155.5(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -36.8(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) 81.8(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 152.5(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -89.0(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 96.6(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) -146.9(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(7) -25.2(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 157.9(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) 42.8(3) 1_555 1_555 1_555 1_555 yes O(1) C(13) O(2) C(14) 41.6(7) 1_555 1_555 1_555 1_555 yes O(1) C(13) C(1) C(2) -11.8(10) 1_555 1_555 1_555 1_555 yes O(1) C(13) C(1) C(5) -177.6(6) 1_555 1_555 1_555 1_555 yes O(2) C(13) C(1) C(2) 164.5(5) 1_555 1_555 1_555 1_555 yes O(2) C(13) C(1) C(5) -1.3(7) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(15) 44.4(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(16) -74.7(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(22) 162.5(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(28) 70.3(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(29) -166.1(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(30) -47.5(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 118.7(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -122.7(7) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -36.4(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 82.2(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -77.0(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 39.5(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 161.2(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -115.1(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -118.7(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -81.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -38.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -2.9(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 36.1(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 77.0(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 115.1(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -3.9(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 167.9(5) 1_555 1_555 1_555 1_555 yes C(1) C(13) O(2) C(14) -135.0(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(15) 27.0(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(16) -92.1(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(22) 145.0(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(28) 113.3(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(29) -123.0(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(30) -4.4(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -117.8(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(13) 122.5(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 118.5(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -35.9(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 80.6(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -157.7(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -79.0(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 36.3(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 79.3(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 117.8(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) 2.3(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -118.5(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -80.5(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 4.2(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -167.8(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(15) 76.2(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(16) -42.9(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(22) -165.7(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(28) 92.3(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(29) -144.0(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(30) -25.5(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -81.5(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(13) 158.8(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 118.6(7) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 116.5(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -121.8(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -38.1(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 37.4(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 80.2(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 0.4(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(13) -167.3(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -116.5(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(8) 4.6(8) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(12) -178.1(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(15) 107.9(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(16) -11.2(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(22) -134.1(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(28) 54.2(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(29) 177.9(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(30) -63.6(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -38.5(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(13) -158.3(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 156.0(6) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 38.1(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 173.5(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(13) 170.1(5) 1_555 1_555 1_555 1_555 yes C(4) C(7) C(8) C(9) 179.2(6) 1_555 1_555 1_555 1_555 yes C(4) C(7) C(12) C(11) -179.6(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(15) 83.0(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(16) -36.1(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(22) -158.9(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(28) 29.4(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(29) 153.1(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(30) -88.4(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(13) -119.8(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -161.2(6) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 121.7(6) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) -175.8(6) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(8) -165.7(6) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(12) 11.6(9) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(13) 16.5(9) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) -0.6(10) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(11) C(10) 1.3(9) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(11) -2.2(8) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) -0.3(10) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(12) 1.8(8) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 0.0(9) 1_555 1_555 1_555 1_555 yes C(13) O(2) C(14) C(15) 69.4(6) 1_555 1_555 1_555 1_555 yes C(14) C(15) P(1) C(16) 53.6(5) 1_555 1_555 1_555 1_555 yes C(14) C(15) P(1) C(22) 155.8(4) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(16) C(17) -154.3(4) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(16) C(21) 27.2(5) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(22) C(23) -141.7(4) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(22) C(27) 42.5(5) 1_555 1_555 1_555 1_555 yes C(16) P(1) C(22) C(23) -37.5(5) 1_555 1_555 1_555 1_555 yes C(16) P(1) C(22) C(27) 146.7(4) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 0.2(9) 1_555 1_555 1_555 1_555 yes C(16) C(21) C(20) C(19) -2.0(10) 1_555 1_555 1_555 1_555 yes C(17) C(16) P(1) C(22) 103.7(5) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(21) C(20) 4.0(9) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) 1.8(10) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(16) C(21) -3.1(9) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 0(1) 1_555 1_555 1_555 1_555 yes C(21) C(16) P(1) C(22) -74.8(5) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) -0.6(9) 1_555 1_555 1_555 1_555 yes C(22) C(27) C(26) C(25) -2.2(9) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(27) C(26) -0.1(8) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) -1.8(9) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(22) C(27) 1.5(8) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) 3.2(10) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #===END data_(C5H2Me2CO2CH2CH2PPh2)Ru(PPh3)I_complex_2d-I _database_code_depnum_ccdc_archive 'CCDC 200479' #------------------------------------------------------------------------------ _audit_creation_date 'Sat Dec 14 03:57:53 2002' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction teXsan _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement teXsan _computing_publication_material teXsan _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 839.65 _chemical_formula_analytical ? _chemical_formula_sum 'C40 H37 I O2 P2 Ru ' _chemical_formula_moiety 'C40 H37 I O2 P2 Ru ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 11.595(1) _cell_length_b 15.436(2) _cell_length_c 9.700(1) _cell_angle_alpha 98.660(9) _cell_angle_beta 91.371(9) _cell_angle_gamma 90.948(8) _cell_volume 1715.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 203.2 _cell_measurement_reflns_used 23 _cell_measurement_theta_min 19.5 _cell_measurement_theta_max 19.9 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.625 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 840.00 _exptl_absorpt_coefficient_mu 1.485 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.921 _exptl_absorpt_correction_T_max 0.998 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 203.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.62 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -3 0 1 -2 3 -1 1 3 _diffrn_reflns_number 8248 _reflns_number_total 7860 _reflns_number_gt 5566 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_av_sigmaI/netI 0.102 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.67 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.02961 _diffrn_orient_matrix_UB_12 0.06183 _diffrn_orient_matrix_UB_13 0.02302 _diffrn_orient_matrix_UB_21 -0.08101 _diffrn_orient_matrix_UB_22 0.02130 _diffrn_orient_matrix_UB_23 0.00269 _diffrn_orient_matrix_UB_31 -0.00219 _diffrn_orient_matrix_UB_32 -0.00441 _diffrn_orient_matrix_UB_33 0.10171 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; I I -0.474 1.812 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I(1) I 0.22935(3) 0.15877(2) 0.04646(3) 0.02760(9) Uani 1.00 d . . . Ru(1) Ru 0.25135(3) 0.14992(2) 0.32483(4) 0.0196(1) Uani 1.00 d . . . P(1) P 0.4435(1) 0.19443(8) 0.3089(1) 0.0202(3) Uani 1.00 d . . . P(2) P 0.1622(1) 0.28611(8) 0.3756(1) 0.0216(3) Uani 1.00 d . . . O(1) O 0.3634(4) -0.0558(2) 0.1043(4) 0.038(1) Uani 1.00 d . . . O(2) O 0.4764(3) -0.0050(2) 0.2949(4) 0.032(1) Uani 1.00 d . . . C(1) C 0.2805(5) 0.0102(3) 0.3178(5) 0.026(1) Uani 1.00 d . . . C(2) C 0.1599(5) 0.0166(3) 0.2839(5) 0.030(1) Uani 1.00 d . . . C(3) C 0.1105(5) 0.0664(4) 0.4001(6) 0.031(1) Uani 1.00 d . . . C(4) C 0.1956(5) 0.0878(3) 0.5104(5) 0.028(1) Uani 1.00 d . . . C(5) C 0.2996(5) 0.0537(3) 0.4582(5) 0.028(1) Uani 1.00 d . . . C(6) C 0.0963(5) -0.0272(4) 0.1543(6) 0.038(2) Uani 1.00 d . . . C(7) C 0.1711(6) 0.1207(4) 0.6594(6) 0.039(2) Uani 1.00 d . . . C(8) C 0.3726(5) -0.0220(3) 0.2259(6) 0.031(1) Uani 1.00 d . . . C(9) C 0.5647(5) 0.0324(4) 0.2173(6) 0.031(1) Uani 1.00 d . . . C(10) C 0.5256(4) 0.1200(3) 0.1789(5) 0.026(1) Uani 1.00 d . . . C(11) C 0.4833(4) 0.2981(3) 0.2503(5) 0.021(1) Uani 1.00 d . . . C(12) C 0.5085(4) 0.3731(3) 0.3466(5) 0.027(1) Uani 1.00 d . . . C(13) C 0.5457(5) 0.4503(4) 0.3020(6) 0.035(2) Uani 1.00 d . . . C(14) C 0.5559(5) 0.4544(4) 0.1629(7) 0.037(2) Uani 1.00 d . . . C(15) C 0.5292(5) 0.3813(4) 0.0646(6) 0.032(1) Uani 1.00 d . . . C(16) C 0.4927(4) 0.3036(3) 0.1084(5) 0.028(1) Uani 1.00 d . . . C(17) C 0.5370(5) 0.2022(3) 0.4669(5) 0.026(1) Uani 1.00 d . . . C(18) C 0.4908(5) 0.2084(3) 0.5971(5) 0.030(1) Uani 1.00 d . . . C(19) C 0.5622(6) 0.2133(4) 0.7152(6) 0.042(2) Uani 1.00 d . . . C(20) C 0.6777(7) 0.2110(4) 0.7059(7) 0.049(2) Uani 1.00 d . . . C(21) C 0.7278(5) 0.2052(4) 0.5757(7) 0.044(2) Uani 1.00 d . . . C(22) C 0.6577(5) 0.2024(4) 0.4574(6) 0.036(2) Uani 1.00 d . . . C(23) C 0.2207(4) 0.3923(3) 0.3383(5) 0.024(1) Uani 1.00 d . . . C(24) C 0.2306(5) 0.4668(3) 0.4361(5) 0.029(1) Uani 1.00 d . . . C(25) C 0.2605(5) 0.5472(3) 0.3986(6) 0.035(2) Uani 1.00 d . . . C(26) C 0.2799(5) 0.5541(4) 0.2612(6) 0.035(2) Uani 1.00 d . . . C(27) C 0.2691(5) 0.4798(3) 0.1615(6) 0.030(1) Uani 1.00 d . . . C(28) C 0.2408(4) 0.4001(3) 0.1987(5) 0.026(1) Uani 1.00 d . . . C(29) C 0.1297(5) 0.3155(3) 0.5610(5) 0.025(1) Uani 1.00 d . . . C(30) C 0.2217(5) 0.3293(3) 0.6576(5) 0.028(1) Uani 1.00 d . . . C(31) C 0.2026(5) 0.3477(4) 0.7984(5) 0.033(1) Uani 1.00 d . . . C(32) C 0.0910(6) 0.3538(5) 0.8471(6) 0.044(2) Uani 1.00 d . . . C(33) C -0.0005(6) 0.3411(5) 0.7532(6) 0.051(2) Uani 1.00 d . . . C(34) C 0.0186(5) 0.3225(4) 0.6106(6) 0.038(2) Uani 1.00 d . . . C(35) C 0.0189(4) 0.2918(4) 0.2886(5) 0.028(1) Uani 1.00 d . . . C(36) C -0.0347(5) 0.3720(4) 0.2877(6) 0.034(2) Uani 1.00 d . . . C(37) C -0.1392(5) 0.3758(5) 0.2168(7) 0.046(2) Uani 1.00 d . . . C(38) C -0.1920(5) 0.3004(5) 0.1466(7) 0.047(2) Uani 1.00 d . . . C(39) C -0.1414(5) 0.2207(5) 0.1481(7) 0.046(2) Uani 1.00 d . . . C(40) C -0.0358(5) 0.2164(4) 0.2186(6) 0.034(2) Uani 1.00 d . . . H(1) H 0.0322 0.0835 0.4050 0.0375 Uiso 1.00 calc . . . H(2) H 0.3715 0.0585 0.5079 0.0331 Uiso 1.00 calc . . . H(3) H 0.0581 0.0157 0.1104 0.0460 Uiso 1.00 calc . . . H(4) H 0.1497 -0.0570 0.0920 0.0460 Uiso 1.00 calc . . . H(5) H 0.0411 -0.0681 0.1787 0.0460 Uiso 1.00 calc . . . H(6) H 0.2230 0.1677 0.6936 0.0467 Uiso 1.00 calc . . . H(7) H 0.0941 0.1406 0.6662 0.0467 Uiso 1.00 calc . . . H(8) H 0.1807 0.0746 0.7132 0.0467 Uiso 1.00 calc . . . H(9) H 0.6336 0.0415 0.2729 0.0376 Uiso 1.00 calc . . . H(10) H 0.5787 -0.0068 0.1345 0.0376 Uiso 1.00 calc . . . H(11) H 0.4781 0.1074 0.0970 0.0307 Uiso 1.00 calc . . . H(12) H 0.5929 0.1514 0.1591 0.0307 Uiso 1.00 calc . . . H(13) H 0.5002 0.3715 0.4434 0.0324 Uiso 1.00 calc . . . H(14) H 0.5641 0.5005 0.3687 0.0415 Uiso 1.00 calc . . . H(15) H 0.5814 0.5074 0.1335 0.0438 Uiso 1.00 calc . . . H(16) H 0.5359 0.3843 -0.0320 0.0381 Uiso 1.00 calc . . . H(17) H 0.4739 0.2537 0.0410 0.0335 Uiso 1.00 calc . . . H(18) H 0.4094 0.2094 0.6064 0.0354 Uiso 1.00 calc . . . H(19) H 0.5288 0.2184 0.8044 0.0499 Uiso 1.00 calc . . . H(20) H 0.7249 0.2133 0.7878 0.0582 Uiso 1.00 calc . . . H(21) H 0.8093 0.2031 0.5683 0.0526 Uiso 1.00 calc . . . H(22) H 0.6916 0.2007 0.3688 0.0428 Uiso 1.00 calc . . . H(23) H 0.2166 0.4630 0.5311 0.0350 Uiso 1.00 calc . . . H(24) H 0.2676 0.5977 0.4679 0.0417 Uiso 1.00 calc . . . H(25) H 0.3005 0.6091 0.2350 0.0422 Uiso 1.00 calc . . . H(26) H 0.2816 0.4842 0.0664 0.0364 Uiso 1.00 calc . . . H(27) H 0.2347 0.3496 0.1292 0.0315 Uiso 1.00 calc . . . H(28) H 0.2986 0.3260 0.6258 0.0337 Uiso 1.00 calc . . . H(29) H 0.2663 0.3562 0.8627 0.0398 Uiso 1.00 calc . . . H(30) H 0.0781 0.3668 0.9442 0.0532 Uiso 1.00 calc . . . H(31) H -0.0771 0.3449 0.7857 0.0613 Uiso 1.00 calc . . . H(32) H -0.0453 0.3146 0.5465 0.0457 Uiso 1.00 calc . . . H(33) H 0.0006 0.4242 0.3360 0.0408 Uiso 1.00 calc . . . H(34) H -0.1749 0.4307 0.2164 0.0555 Uiso 1.00 calc . . . H(35) H -0.2632 0.3037 0.0973 0.0559 Uiso 1.00 calc . . . H(36) H -0.1781 0.1686 0.1013 0.0553 Uiso 1.00 calc . . . H(37) H -0.0008 0.1612 0.2188 0.0408 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I(1) 0.0360(2) 0.0288(2) 0.0178(2) 0.0015(1) -0.0013(1) 0.0029(1) Ru(1) 0.0257(2) 0.0179(2) 0.0152(2) -0.0006(2) 0.0016(2) 0.0021(1) P(1) 0.0252(7) 0.0183(6) 0.0173(6) 0.0017(5) 0.0000(5) 0.0033(5) P(2) 0.0222(6) 0.0228(6) 0.0193(6) 0.0004(5) -0.0004(5) 0.0013(5) O(1) 0.054(3) 0.030(2) 0.028(2) 0.006(2) 0.007(2) 0.000(2) O(2) 0.042(2) 0.023(2) 0.033(2) 0.007(2) 0.001(2) 0.009(2) C(1) 0.039(3) 0.021(2) 0.021(2) -0.001(2) 0.003(2) 0.007(2) C(2) 0.041(3) 0.023(3) 0.026(3) -0.011(2) 0.004(2) 0.004(2) C(3) 0.035(3) 0.029(3) 0.032(3) -0.006(2) 0.008(2) 0.009(2) C(4) 0.041(3) 0.024(3) 0.019(2) -0.005(2) 0.008(2) 0.006(2) C(5) 0.042(3) 0.021(3) 0.022(2) 0.003(2) 0.002(2) 0.009(2) C(6) 0.046(4) 0.028(3) 0.039(3) -0.009(3) -0.005(3) 0.002(2) C(7) 0.056(4) 0.032(3) 0.030(3) -0.006(3) 0.013(3) 0.008(2) C(8) 0.043(3) 0.020(3) 0.032(3) 0.007(2) 0.005(2) 0.011(2) C(9) 0.040(3) 0.027(3) 0.027(3) 0.005(2) 0.006(2) 0.004(2) C(10) 0.027(3) 0.024(3) 0.026(3) 0.004(2) 0.002(2) 0.003(2) C(11) 0.012(2) 0.025(2) 0.026(2) 0.001(2) 0.008(2) 0.005(2) C(12) 0.027(3) 0.026(3) 0.027(3) -0.002(2) -0.001(2) 0.004(2) C(13) 0.031(3) 0.025(3) 0.049(4) 0.001(2) -0.002(3) 0.010(2) C(14) 0.027(3) 0.033(3) 0.056(4) 0.002(2) 0.007(3) 0.025(3) C(15) 0.024(3) 0.043(3) 0.033(3) 0.008(2) 0.006(2) 0.020(2) C(16) 0.024(3) 0.031(3) 0.031(3) 0.008(2) 0.005(2) 0.009(2) C(17) 0.032(3) 0.019(2) 0.028(3) 0.001(2) -0.004(2) 0.009(2) C(18) 0.042(3) 0.019(2) 0.028(3) 0.001(2) -0.002(2) 0.005(2) C(19) 0.071(5) 0.025(3) 0.027(3) 0.000(3) -0.016(3) 0.002(2) C(20) 0.075(5) 0.027(3) 0.044(4) -0.009(3) -0.033(4) 0.015(3) C(21) 0.039(4) 0.031(3) 0.062(4) -0.008(3) -0.023(3) 0.012(3) C(22) 0.030(3) 0.038(3) 0.041(3) -0.003(2) -0.007(3) 0.016(3) C(23) 0.023(3) 0.020(2) 0.030(3) 0.005(2) 0.001(2) 0.002(2) C(24) 0.032(3) 0.024(3) 0.030(3) 0.005(2) -0.002(2) -0.002(2) C(25) 0.041(3) 0.020(3) 0.042(3) 0.005(2) -0.002(3) -0.001(2) C(26) 0.037(3) 0.026(3) 0.045(3) 0.002(2) 0.003(3) 0.014(2) C(27) 0.032(3) 0.026(3) 0.034(3) 0.004(2) 0.004(2) 0.008(2) C(28) 0.028(3) 0.023(3) 0.027(3) 0.004(2) 0.006(2) 0.000(2) C(29) 0.031(3) 0.024(3) 0.021(2) 0.004(2) 0.007(2) 0.001(2) C(30) 0.027(3) 0.026(3) 0.030(3) 0.003(2) -0.002(2) 0.002(2) C(31) 0.037(3) 0.038(3) 0.022(3) 0.004(3) -0.006(2) -0.001(2) C(32) 0.048(4) 0.066(4) 0.017(3) 0.019(3) 0.007(2) -0.002(3) C(33) 0.035(3) 0.088(6) 0.031(3) 0.015(4) 0.012(3) 0.011(3) C(34) 0.022(3) 0.062(4) 0.029(3) 0.010(3) 0.000(2) 0.002(3) C(35) 0.024(3) 0.034(3) 0.025(3) 0.002(2) 0.001(2) 0.003(2) C(36) 0.024(3) 0.034(3) 0.042(3) 0.004(2) -0.006(2) -0.002(2) C(37) 0.029(3) 0.061(4) 0.049(4) 0.015(3) -0.005(3) 0.009(3) C(38) 0.021(3) 0.071(5) 0.043(4) 0.002(3) -0.009(3) -0.003(3) C(39) 0.028(3) 0.058(4) 0.046(4) -0.008(3) -0.005(3) -0.011(3) C(40) 0.033(3) 0.033(3) 0.034(3) 0.000(2) -0.001(2) -0.002(2) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 3sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00038|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 5566 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0401 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0461 _refine_ls_wR_factor_gt 0.0461 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.53 _refine_diff_density_max 0.57 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I(1) Ru(1) 2.7303(5) 1_555 1_555 yes Ru(1) P(1) 2.337(1) 1_555 1_555 yes Ru(1) P(2) 2.348(1) 1_555 1_555 yes Ru(1) C(1) 2.180(5) 1_555 1_555 yes Ru(1) C(2) 2.275(5) 1_555 1_555 yes Ru(1) C(3) 2.266(5) 1_555 1_555 yes Ru(1) C(4) 2.265(5) 1_555 1_555 yes Ru(1) C(5) 2.183(5) 1_555 1_555 yes P(1) C(10) 1.863(5) 1_555 1_555 yes P(1) C(11) 1.833(5) 1_555 1_555 yes P(1) C(17) 1.843(5) 1_555 1_555 yes P(2) C(23) 1.852(5) 1_555 1_555 yes P(2) C(29) 1.837(5) 1_555 1_555 yes P(2) C(35) 1.855(5) 1_555 1_555 yes O(1) C(8) 1.217(6) 1_555 1_555 yes O(2) C(8) 1.365(7) 1_555 1_555 yes O(2) C(9) 1.448(6) 1_555 1_555 yes C(1) C(2) 1.438(8) 1_555 1_555 yes C(1) C(5) 1.435(7) 1_555 1_555 yes C(1) C(8) 1.453(7) 1_555 1_555 yes C(2) C(3) 1.405(7) 1_555 1_555 yes C(2) C(6) 1.505(7) 1_555 1_555 yes C(3) C(4) 1.434(7) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.399(7) 1_555 1_555 yes C(4) C(7) 1.494(7) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.950 1_555 1_555 no C(6) H(5) 0.950 1_555 1_555 no C(7) H(6) 0.950 1_555 1_555 no C(7) H(7) 0.950 1_555 1_555 no C(7) H(8) 0.950 1_555 1_555 no C(9) C(10) 1.529(7) 1_555 1_555 yes C(9) H(9) 0.950 1_555 1_555 no C(9) H(10) 0.950 1_555 1_555 no C(10) H(11) 0.950 1_555 1_555 no C(10) H(12) 0.950 1_555 1_555 no C(11) C(12) 1.395(7) 1_555 1_555 yes C(11) C(16) 1.398(7) 1_555 1_555 yes C(12) C(13) 1.393(7) 1_555 1_555 yes C(12) H(13) 0.950 1_555 1_555 no C(13) C(14) 1.368(8) 1_555 1_555 yes C(13) H(14) 0.950 1_555 1_555 no C(14) C(15) 1.388(8) 1_555 1_555 yes C(14) H(15) 0.950 1_555 1_555 no C(15) C(16) 1.395(7) 1_555 1_555 yes C(15) H(16) 0.950 1_555 1_555 no C(16) H(17) 0.950 1_555 1_555 no C(17) C(18) 1.374(7) 1_555 1_555 yes C(17) C(22) 1.405(8) 1_555 1_555 yes C(18) C(19) 1.390(7) 1_555 1_555 yes C(18) H(18) 0.950 1_555 1_555 no C(19) C(20) 1.345(10) 1_555 1_555 yes C(19) H(19) 0.950 1_555 1_555 no C(20) C(21) 1.393(10) 1_555 1_555 yes C(20) H(20) 0.950 1_555 1_555 no C(21) C(22) 1.386(8) 1_555 1_555 yes C(21) H(21) 0.950 1_555 1_555 no C(22) H(22) 0.950 1_555 1_555 no C(23) C(24) 1.377(7) 1_555 1_555 yes C(23) C(28) 1.402(7) 1_555 1_555 yes C(24) C(25) 1.386(7) 1_555 1_555 yes C(24) H(23) 0.950 1_555 1_555 no C(25) C(26) 1.377(8) 1_555 1_555 yes C(25) H(24) 0.950 1_555 1_555 no C(26) C(27) 1.387(8) 1_555 1_555 yes C(26) H(25) 0.950 1_555 1_555 no C(27) C(28) 1.370(7) 1_555 1_555 yes C(27) H(26) 0.950 1_555 1_555 no C(28) H(27) 0.950 1_555 1_555 no C(29) C(30) 1.395(7) 1_555 1_555 yes C(29) C(34) 1.387(7) 1_555 1_555 yes C(30) C(31) 1.376(7) 1_555 1_555 yes C(30) H(28) 0.950 1_555 1_555 no C(31) C(32) 1.388(8) 1_555 1_555 yes C(31) H(29) 0.950 1_555 1_555 no C(32) C(33) 1.373(9) 1_555 1_555 yes C(32) H(30) 0.950 1_555 1_555 no C(33) C(34) 1.394(8) 1_555 1_555 yes C(33) H(31) 0.950 1_555 1_555 no C(34) H(32) 0.950 1_555 1_555 no C(35) C(36) 1.396(7) 1_555 1_555 yes C(35) C(40) 1.391(7) 1_555 1_555 yes C(36) C(37) 1.385(8) 1_555 1_555 yes C(36) H(33) 0.950 1_555 1_555 no C(37) C(38) 1.382(9) 1_555 1_555 yes C(37) H(34) 0.950 1_555 1_555 no C(38) C(39) 1.374(9) 1_555 1_555 yes C(38) H(35) 0.950 1_555 1_555 no C(39) C(40) 1.395(8) 1_555 1_555 yes C(39) H(36) 0.950 1_555 1_555 no C(40) H(37) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I(1) Ru(1) P(1) 86.72(3) 1_555 1_555 1_555 yes I(1) Ru(1) P(2) 89.88(3) 1_555 1_555 1_555 yes I(1) Ru(1) C(1) 100.3(1) 1_555 1_555 1_555 yes I(1) Ru(1) C(2) 88.5(1) 1_555 1_555 1_555 yes I(1) Ru(1) C(3) 112.6(1) 1_555 1_555 1_555 yes I(1) Ru(1) C(4) 148.7(1) 1_555 1_555 1_555 yes I(1) Ru(1) C(5) 138.1(1) 1_555 1_555 1_555 yes P(1) Ru(1) P(2) 100.84(5) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 97.7(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 132.9(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 153.1(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 119.9(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 91.8(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 159.4(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 126.0(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 97.8(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 99.8(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 131.3(1) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.6(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 61.7(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 62.7(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.4(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 36.1(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 61.7(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.5(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 36.9(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 61.3(2) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 36.6(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(10) 113.4(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(11) 122.2(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(17) 117.8(2) 1_555 1_555 1_555 yes C(10) P(1) C(11) 97.8(2) 1_555 1_555 1_555 yes C(10) P(1) C(17) 102.4(2) 1_555 1_555 1_555 yes C(11) P(1) C(17) 99.7(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(23) 125.9(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(29) 113.1(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(35) 114.5(2) 1_555 1_555 1_555 yes C(23) P(2) C(29) 100.3(2) 1_555 1_555 1_555 yes C(23) P(2) C(35) 97.0(2) 1_555 1_555 1_555 yes C(29) P(2) C(35) 102.6(2) 1_555 1_555 1_555 yes C(8) O(2) C(9) 115.2(4) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 74.8(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 70.9(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(8) 113.2(3) 1_555 1_555 1_555 yes C(2) C(1) C(5) 107.3(5) 1_555 1_555 1_555 yes C(2) C(1) C(8) 128.3(5) 1_555 1_555 1_555 yes C(5) C(1) C(8) 123.8(5) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 67.6(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 71.6(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 129.3(4) 1_555 1_555 1_555 yes C(1) C(2) C(3) 106.7(5) 1_555 1_555 1_555 yes C(1) C(2) C(6) 126.9(5) 1_555 1_555 1_555 yes C(3) C(2) C(6) 126.3(5) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 72.3(3) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 71.5(3) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 122.8 1_555 1_555 1_555 no C(2) C(3) C(4) 110.1(5) 1_555 1_555 1_555 yes C(2) C(3) H(1) 124.9 1_555 1_555 1_555 no C(4) C(3) H(1) 124.9 1_555 1_555 1_555 no Ru(1) C(4) C(3) 71.5(3) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 68.5(3) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 135.3(4) 1_555 1_555 1_555 yes C(3) C(4) C(5) 106.4(4) 1_555 1_555 1_555 yes C(3) C(4) C(7) 125.6(5) 1_555 1_555 1_555 yes C(5) C(4) C(7) 126.6(5) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 70.7(3) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 74.9(3) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 120.7 1_555 1_555 1_555 no C(1) C(5) C(4) 109.4(5) 1_555 1_555 1_555 yes C(1) C(5) H(2) 125.3 1_555 1_555 1_555 no C(4) C(5) H(2) 125.3 1_555 1_555 1_555 no C(2) C(6) H(3) 109.5 1_555 1_555 1_555 no C(2) C(6) H(4) 109.5 1_555 1_555 1_555 no C(2) C(6) H(5) 109.5 1_555 1_555 1_555 no H(3) C(6) H(4) 109.5 1_555 1_555 1_555 no H(3) C(6) H(5) 109.5 1_555 1_555 1_555 no H(4) C(6) H(5) 109.5 1_555 1_555 1_555 no C(4) C(7) H(6) 109.5 1_555 1_555 1_555 no C(4) C(7) H(7) 109.5 1_555 1_555 1_555 no C(4) C(7) H(8) 109.5 1_555 1_555 1_555 no H(6) C(7) H(7) 109.5 1_555 1_555 1_555 no H(6) C(7) H(8) 109.5 1_555 1_555 1_555 no H(7) C(7) H(8) 109.5 1_555 1_555 1_555 no O(1) C(8) O(2) 123.1(5) 1_555 1_555 1_555 yes O(1) C(8) C(1) 127.5(5) 1_555 1_555 1_555 yes O(2) C(8) C(1) 109.3(4) 1_555 1_555 1_555 yes O(2) C(9) C(10) 110.2(4) 1_555 1_555 1_555 yes O(2) C(9) H(9) 109.3 1_555 1_555 1_555 no O(2) C(9) H(10) 109.3 1_555 1_555 1_555 no C(10) C(9) H(9) 109.3 1_555 1_555 1_555 no C(10) C(9) H(10) 109.3 1_555 1_555 1_555 no H(9) C(9) H(10) 109.5 1_555 1_555 1_555 no P(1) C(10) C(9) 118.5(4) 1_555 1_555 1_555 yes P(1) C(10) H(11) 107.2 1_555 1_555 1_555 no P(1) C(10) H(12) 107.2 1_555 1_555 1_555 no C(9) C(10) H(11) 107.2 1_555 1_555 1_555 no C(9) C(10) H(12) 107.2 1_555 1_555 1_555 no H(11) C(10) H(12) 109.5 1_555 1_555 1_555 no P(1) C(11) C(12) 120.7(4) 1_555 1_555 1_555 yes P(1) C(11) C(16) 121.0(4) 1_555 1_555 1_555 yes C(12) C(11) C(16) 118.3(5) 1_555 1_555 1_555 yes C(11) C(12) C(13) 120.5(5) 1_555 1_555 1_555 yes C(11) C(12) H(13) 119.7 1_555 1_555 1_555 no C(13) C(12) H(13) 119.7 1_555 1_555 1_555 no C(12) C(13) C(14) 120.6(5) 1_555 1_555 1_555 yes C(12) C(13) H(14) 119.7 1_555 1_555 1_555 no C(14) C(13) H(14) 119.7 1_555 1_555 1_555 no C(13) C(14) C(15) 120.2(5) 1_555 1_555 1_555 yes C(13) C(14) H(15) 119.9 1_555 1_555 1_555 no C(15) C(14) H(15) 119.9 1_555 1_555 1_555 no C(14) C(15) C(16) 119.7(5) 1_555 1_555 1_555 yes C(14) C(15) H(16) 120.2 1_555 1_555 1_555 no C(16) C(15) H(16) 120.2 1_555 1_555 1_555 no C(11) C(16) C(15) 120.8(5) 1_555 1_555 1_555 yes C(11) C(16) H(17) 119.6 1_555 1_555 1_555 no C(15) C(16) H(17) 119.6 1_555 1_555 1_555 no P(1) C(17) C(18) 121.1(4) 1_555 1_555 1_555 yes P(1) C(17) C(22) 120.8(4) 1_555 1_555 1_555 yes C(18) C(17) C(22) 118.2(5) 1_555 1_555 1_555 yes C(17) C(18) C(19) 120.5(6) 1_555 1_555 1_555 yes C(17) C(18) H(18) 119.8 1_555 1_555 1_555 no C(19) C(18) H(18) 119.8 1_555 1_555 1_555 no C(18) C(19) C(20) 121.4(6) 1_555 1_555 1_555 yes C(18) C(19) H(19) 119.3 1_555 1_555 1_555 no C(20) C(19) H(19) 119.3 1_555 1_555 1_555 no C(19) C(20) C(21) 119.8(5) 1_555 1_555 1_555 yes C(19) C(20) H(20) 120.1 1_555 1_555 1_555 no C(21) C(20) H(20) 120.1 1_555 1_555 1_555 no C(20) C(21) C(22) 119.4(6) 1_555 1_555 1_555 yes C(20) C(21) H(21) 120.3 1_555 1_555 1_555 no C(22) C(21) H(21) 120.3 1_555 1_555 1_555 no C(17) C(22) C(21) 120.7(6) 1_555 1_555 1_555 yes C(17) C(22) H(22) 119.6 1_555 1_555 1_555 no C(21) C(22) H(22) 119.6 1_555 1_555 1_555 no P(2) C(23) C(24) 123.7(4) 1_555 1_555 1_555 yes P(2) C(23) C(28) 117.6(4) 1_555 1_555 1_555 yes C(24) C(23) C(28) 118.1(5) 1_555 1_555 1_555 yes C(23) C(24) C(25) 121.3(5) 1_555 1_555 1_555 yes C(23) C(24) H(23) 119.3 1_555 1_555 1_555 no C(25) C(24) H(23) 119.3 1_555 1_555 1_555 no C(24) C(25) C(26) 120.1(5) 1_555 1_555 1_555 yes C(24) C(25) H(24) 120.0 1_555 1_555 1_555 no C(26) C(25) H(24) 120.0 1_555 1_555 1_555 no C(25) C(26) C(27) 119.2(5) 1_555 1_555 1_555 yes C(25) C(26) H(25) 120.4 1_555 1_555 1_555 no C(27) C(26) H(25) 120.4 1_555 1_555 1_555 no C(26) C(27) C(28) 120.8(5) 1_555 1_555 1_555 yes C(26) C(27) H(26) 119.6 1_555 1_555 1_555 no C(28) C(27) H(26) 119.6 1_555 1_555 1_555 no C(23) C(28) C(27) 120.6(5) 1_555 1_555 1_555 yes C(23) C(28) H(27) 119.7 1_555 1_555 1_555 no C(27) C(28) H(27) 119.7 1_555 1_555 1_555 no P(2) C(29) C(30) 118.3(4) 1_555 1_555 1_555 yes P(2) C(29) C(34) 123.5(4) 1_555 1_555 1_555 yes C(30) C(29) C(34) 118.2(5) 1_555 1_555 1_555 yes C(29) C(30) C(31) 120.9(5) 1_555 1_555 1_555 yes C(29) C(30) H(28) 119.6 1_555 1_555 1_555 no C(31) C(30) H(28) 119.6 1_555 1_555 1_555 no C(30) C(31) C(32) 120.5(5) 1_555 1_555 1_555 yes C(30) C(31) H(29) 119.7 1_555 1_555 1_555 no C(32) C(31) H(29) 119.7 1_555 1_555 1_555 no C(31) C(32) C(33) 119.3(5) 1_555 1_555 1_555 yes C(31) C(32) H(30) 120.4 1_555 1_555 1_555 no C(33) C(32) H(30) 120.4 1_555 1_555 1_555 no C(32) C(33) C(34) 120.3(5) 1_555 1_555 1_555 yes C(32) C(33) H(31) 119.8 1_555 1_555 1_555 no C(34) C(33) H(31) 119.8 1_555 1_555 1_555 no C(29) C(34) C(33) 120.8(5) 1_555 1_555 1_555 yes C(29) C(34) H(32) 119.6 1_555 1_555 1_555 no C(33) C(34) H(32) 119.6 1_555 1_555 1_555 no P(2) C(35) C(36) 120.9(4) 1_555 1_555 1_555 yes P(2) C(35) C(40) 120.7(4) 1_555 1_555 1_555 yes C(36) C(35) C(40) 118.4(5) 1_555 1_555 1_555 yes C(35) C(36) C(37) 120.3(5) 1_555 1_555 1_555 yes C(35) C(36) H(33) 119.9 1_555 1_555 1_555 no C(37) C(36) H(33) 119.9 1_555 1_555 1_555 no C(36) C(37) C(38) 120.7(6) 1_555 1_555 1_555 yes C(36) C(37) H(34) 119.7 1_555 1_555 1_555 no C(38) C(37) H(34) 119.7 1_555 1_555 1_555 no C(37) C(38) C(39) 119.9(5) 1_555 1_555 1_555 yes C(37) C(38) H(35) 120.1 1_555 1_555 1_555 no C(39) C(38) H(35) 120.0 1_555 1_555 1_555 no C(38) C(39) C(40) 119.8(6) 1_555 1_555 1_555 yes C(38) C(39) H(36) 120.1 1_555 1_555 1_555 no C(40) C(39) H(36) 120.1 1_555 1_555 1_555 no C(35) C(40) C(39) 120.9(5) 1_555 1_555 1_555 yes C(35) C(40) H(37) 119.5 1_555 1_555 1_555 no C(39) C(40) H(37) 119.5 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag I(1) Ru(1) P(1) C(10) -57.6(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(11) 59.0(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(17) -177.1(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(23) -64.8(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(29) 171.9(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(35) 54.8(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(2) -73.9(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(5) 171.2(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(8) 51.7(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(1) 109.0(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(3) -133.4(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(6) -11.2(5) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(2) 51.9(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(4) 171.0(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(3) -16.1(5) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(5) 100.7(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(7) -138.5(5) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(1) -13.0(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(4) -130.3(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(10) C(9) -76.0(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(11) C(12) 96.1(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(11) C(16) -85.9(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(17) C(18) -19.6(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(17) C(22) 160.8(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(23) C(24) -128.8(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(23) C(28) 60.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(29) C(30) 64.6(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(29) C(34) -113.7(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(35) C(36) -168.1(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(35) C(40) 9.7(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -61.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 123.2(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 65.4(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(8) O(1) -94.5(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(8) O(2) 82.5(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 63.9(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(8) -107.8(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -61.9(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 58.8(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -125.7(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -59.9(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 133.1(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 62.4(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -62.8(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -66.5(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(8) 105.7(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 61.9(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -131.2(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(23) 21.8(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(29) -101.5(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(35) 141.5(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -161.9(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 83.2(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(8) -36.3(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 24.8(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 142.5(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -95.3(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -81.2(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 37.9(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -161.3(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -44.4(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 76.4(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -100.1(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 142.6(3) 1_555 1_555 1_555 1_555 yes P(1) C(10) C(9) O(2) 38.5(6) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(12) C(13) 176.0(4) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(16) C(15) -176.4(4) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(18) C(19) 179.3(4) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(22) C(21) -177.7(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(10) -146.9(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(11) -30.2(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(17) 93.6(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) 44.4(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -70.4(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(8) 170.1(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) -162.2(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -44.6(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) 77.6(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 145.0(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -95.8(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 90.1(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) -153.0(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(7) -32.2(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 153.8(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) 36.5(4) 1_555 1_555 1_555 1_555 yes P(2) C(23) C(24) C(25) -171.4(4) 1_555 1_555 1_555 1_555 yes P(2) C(23) C(28) C(27) 171.2(4) 1_555 1_555 1_555 1_555 yes P(2) C(29) C(30) C(31) -177.1(4) 1_555 1_555 1_555 1_555 yes P(2) C(29) C(34) C(33) 177.0(5) 1_555 1_555 1_555 1_555 yes P(2) C(35) C(36) C(37) 176.9(5) 1_555 1_555 1_555 1_555 yes P(2) C(35) C(40) C(39) -177.3(5) 1_555 1_555 1_555 1_555 yes O(1) C(8) O(2) C(9) 43.5(7) 1_555 1_555 1_555 1_555 yes O(1) C(8) C(1) C(2) -5.9(9) 1_555 1_555 1_555 1_555 yes O(1) C(8) C(1) C(5) -176.4(5) 1_555 1_555 1_555 1_555 yes O(2) C(8) C(1) C(2) 171.1(5) 1_555 1_555 1_555 1_555 yes O(2) C(8) C(1) C(5) 0.6(7) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(10) 42.3(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(11) 158.9(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(17) -77.2(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(23) 175.2(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(29) 51.9(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(35) -65.2(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 117.6(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -120.1(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -37.9(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 81.3(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -78.4(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 38.4(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 159.2(7) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -117.3(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -117.6(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -81.1(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -39.4(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -3.2(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 38.6(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 79.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 117.3(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -0.8(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 166.0(5) 1_555 1_555 1_555 1_555 yes C(1) C(8) O(2) C(9) -133.7(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(10) 27.3(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(11) 144.0(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(17) -92.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(23) -152.9(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(29) 83.7(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(35) -33.3(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -114.9(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(8) 125.6(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 119.1(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -35.7(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 81.1(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -158.1(7) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -78.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 36.3(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 78.2(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 114.9(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) -1.1(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -119.1(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -81.8(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 2.5(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -164.5(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(10) 79.9(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(11) -163.5(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(17) -39.6(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(23) -177.6(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(29) 59.1(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(35) -57.9(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -78.6(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(8) 161.9(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 122.2(7) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 116.9(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -122.3(7) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -37.6(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 36.6(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 78.2(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 2.6(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(8) -169.2(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -116.9(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(10) 105.1(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(11) -138.3(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(17) -14.4(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(23) 145.1(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(29) 21.8(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(35) -95.3(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -36.6(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(8) -156.1(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 158.8(6) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 37.3(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 172.3(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(8) 171.1(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(10) 80.4(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(11) -163.0(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(17) -39.1(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(23) 124.0(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(29) 0.7(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(35) -116.3(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(8) -119.5(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -159.6(6) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 120.8(7) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) -172.9(5) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(8) 15.4(9) 1_555 1_555 1_555 1_555 yes C(8) O(2) C(9) C(10) 60.4(5) 1_555 1_555 1_555 1_555 yes C(9) C(10) P(1) C(11) 153.8(4) 1_555 1_555 1_555 1_555 yes C(9) C(10) P(1) C(17) 52.0(4) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(11) C(12) -139.8(4) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(11) C(16) 38.2(4) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(17) C(18) -144.7(4) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(17) C(22) 35.6(5) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(18) 114.9(4) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(22) -64.7(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 1.3(8) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) -0.5(8) 1_555 1_555 1_555 1_555 yes C(12) C(11) P(1) C(17) -35.8(4) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) 1.7(7) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 0.0(9) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) -2.1(8) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -0.4(8) 1_555 1_555 1_555 1_555 yes C(16) C(11) P(1) C(17) 142.3(4) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -0.8(8) 1_555 1_555 1_555 1_555 yes C(17) C(22) C(21) C(20) -2.3(9) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(22) C(21) 2.6(8) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 1.2(9) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(17) C(22) -1.0(8) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) 0.4(9) 1_555 1_555 1_555 1_555 yes C(23) P(2) C(29) C(30) -71.9(4) 1_555 1_555 1_555 1_555 yes C(23) P(2) C(29) C(34) 109.8(5) 1_555 1_555 1_555 1_555 yes C(23) P(2) C(35) C(36) -33.3(5) 1_555 1_555 1_555 1_555 yes C(23) P(2) C(35) C(40) 144.5(5) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) 0.6(9) 1_555 1_555 1_555 1_555 yes C(23) C(28) C(27) C(26) 0.8(8) 1_555 1_555 1_555 1_555 yes C(24) C(23) P(2) C(29) -0.1(5) 1_555 1_555 1_555 1_555 yes C(24) C(23) P(2) C(35) 104.0(5) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(28) C(27) -0.2(8) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) 0.0(9) 1_555 1_555 1_555 1_555 yes C(25) C(24) C(23) C(28) -0.5(8) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -0.7(9) 1_555 1_555 1_555 1_555 yes C(28) C(23) P(2) C(29) -171.0(4) 1_555 1_555 1_555 1_555 yes C(28) C(23) P(2) C(35) -66.9(4) 1_555 1_555 1_555 1_555 yes C(29) P(2) C(35) C(36) 69.0(5) 1_555 1_555 1_555 1_555 yes C(29) P(2) C(35) C(40) -113.2(5) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) -0.8(9) 1_555 1_555 1_555 1_555 yes C(29) C(34) C(33) C(32) 1(1) 1_555 1_555 1_555 1_555 yes C(30) C(29) P(2) C(35) -171.6(4) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(34) C(33) -1.3(9) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) 0(1) 1_555 1_555 1_555 1_555 yes C(31) C(30) C(29) C(34) 1.3(8) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) 0(1) 1_555 1_555 1_555 1_555 yes C(34) C(29) P(2) C(35) 10.2(5) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(38) 0(1) 1_555 1_555 1_555 1_555 yes C(35) C(40) C(39) C(38) 0(1) 1_555 1_555 1_555 1_555 yes C(36) C(35) C(40) C(39) 0.6(9) 1_555 1_555 1_555 1_555 yes C(36) C(37) C(38) C(39) 1(1) 1_555 1_555 1_555 1_555 yes C(37) C(36) C(35) C(40) -0.9(9) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(39) C(40) -1(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #===END data_(C5H2MePhCO2CH2CH2PPh2)Ru(PPh3)I_complex_2e-I _database_code_depnum_ccdc_archive 'CCDC 200480' #------------------------------------------------------------------------------ _audit_creation_date 'Sat Dec 14 03:32:39 2002' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction teXsan _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement teXsan _computing_publication_material teXsan _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 901.72 _chemical_formula_analytical ? _chemical_formula_sum 'C45 H39 I O2 P2 Ru ' _chemical_formula_moiety 'C45 H39 I O2 P2 Ru ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 12.481(2) _cell_length_b 14.921(2) _cell_length_c 20.483(1) _cell_angle_alpha 90 _cell_angle_beta 100.050(8) _cell_angle_gamma 90 _cell_volume 3755.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 223.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13.4 _cell_measurement_theta_max 14.2 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1808.00 _exptl_absorpt_coefficient_mu 1.363 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.828 _exptl_absorpt_correction_T_max 0.998 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 223.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.52 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 3 0 3 1 -2 -3 0 0 _diffrn_reflns_number 9036 _reflns_number_total 8646 _reflns_number_gt 6648 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_av_sigmaI/netI 0.056 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.73 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00883 _diffrn_orient_matrix_UB_12 0.06655 _diffrn_orient_matrix_UB_13 0.00319 _diffrn_orient_matrix_UB_21 0.07260 _diffrn_orient_matrix_UB_22 -0.00789 _diffrn_orient_matrix_UB_23 0.02901 _diffrn_orient_matrix_UB_31 0.03567 _diffrn_orient_matrix_UB_32 -0.00041 _diffrn_orient_matrix_UB_33 -0.04008 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; I I -0.474 1.812 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I(1) I 0.25400(2) 0.38985(2) 1.00614(1) 0.03106(6) Uani 1.00 d . . . Ru(1) Ru 0.20233(2) 0.37259(2) 0.87075(1) 0.01843(6) Uani 1.00 d . . . P(1) P 0.38797(6) 0.34931(5) 0.86909(4) 0.0218(2) Uani 1.00 d . . . P(2) P 0.14578(7) 0.22073(5) 0.87533(4) 0.0207(2) Uani 1.00 d . . . O(1) O 0.3163(2) 0.6150(2) 0.9116(2) 0.0487(8) Uani 1.00 d . . . O(2) O 0.3716(2) 0.5493(2) 0.8228(1) 0.0372(7) Uani 1.00 d . . . C(1) C 0.1982(3) 0.5149(2) 0.8412(2) 0.0269(8) Uani 1.00 d . . . C(2) C 0.1048(3) 0.5041(2) 0.8731(2) 0.0265(8) Uani 1.00 d . . . C(3) C 0.0370(3) 0.4401(2) 0.8361(2) 0.0245(8) Uani 1.00 d . . . C(4) C 0.0805(3) 0.4145(2) 0.7781(2) 0.0232(8) Uani 1.00 d . . . C(5) C 0.1831(3) 0.4586(2) 0.7833(2) 0.0242(8) Uani 1.00 d . . . C(6) C 0.0789(3) 0.5556(3) 0.9312(2) 0.039(1) Uani 1.00 d . . . C(7) C 0.0207(3) 0.3705(2) 0.7185(2) 0.0250(8) Uani 1.00 d . . . C(8) C 0.0640(3) 0.3669(3) 0.6597(2) 0.0347(10) Uani 1.00 d . . . C(9) C 0.0064(4) 0.3286(3) 0.6030(2) 0.044(1) Uani 1.00 d . . . C(10) C -0.0971(4) 0.2948(3) 0.6025(2) 0.046(1) Uani 1.00 d . . . C(11) C -0.1412(3) 0.2969(3) 0.6602(2) 0.042(1) Uani 1.00 d . . . C(12) C -0.0839(3) 0.3359(2) 0.7174(2) 0.0321(9) Uani 1.00 d . . . C(13) C 0.2985(3) 0.5661(2) 0.8639(2) 0.0336(10) Uani 1.00 d . . . C(14) C 0.4798(3) 0.5261(2) 0.8569(2) 0.039(1) Uani 1.00 d . . . C(15) C 0.4771(3) 0.4455(2) 0.9021(2) 0.0301(9) Uani 1.00 d . . . C(16) C 0.4643(2) 0.2574(2) 0.9161(2) 0.0234(8) Uani 1.00 d . . . C(17) C 0.5250(3) 0.2704(2) 0.9804(2) 0.0290(9) Uani 1.00 d . . . C(18) C 0.5796(3) 0.1988(3) 1.0139(2) 0.0357(10) Uani 1.00 d . . . C(19) C 0.5731(3) 0.1138(3) 0.9863(2) 0.038(1) Uani 1.00 d . . . C(20) C 0.5152(3) 0.1012(2) 0.9232(2) 0.038(1) Uani 1.00 d . . . C(21) C 0.4614(3) 0.1726(2) 0.8877(2) 0.0298(9) Uani 1.00 d . . . C(22) C 0.4274(3) 0.3266(2) 0.7886(2) 0.0263(8) Uani 1.00 d . . . C(23) C 0.5372(3) 0.3275(3) 0.7822(2) 0.038(1) Uani 1.00 d . . . C(24) C 0.5683(4) 0.2957(3) 0.7241(2) 0.050(1) Uani 1.00 d . . . C(25) C 0.4911(4) 0.2610(3) 0.6735(2) 0.052(1) Uani 1.00 d . . . C(26) C 0.3827(4) 0.2609(3) 0.6794(2) 0.042(1) Uani 1.00 d . . . C(27) C 0.3508(3) 0.2939(2) 0.7365(2) 0.0322(9) Uani 1.00 d . . . C(28) C 0.1734(3) 0.1434(2) 0.8093(2) 0.0245(8) Uani 1.00 d . . . C(29) C 0.2394(3) 0.0679(2) 0.8235(2) 0.0344(10) Uani 1.00 d . . . C(30) C 0.2683(3) 0.0162(3) 0.7728(2) 0.045(1) Uani 1.00 d . . . C(31) C 0.2311(3) 0.0378(3) 0.7073(2) 0.043(1) Uani 1.00 d . . . C(32) C 0.1635(3) 0.1105(3) 0.6923(2) 0.039(1) Uani 1.00 d . . . C(33) C 0.1346(3) 0.1629(2) 0.7426(2) 0.0326(9) Uani 1.00 d . . . C(34) C -0.0038(3) 0.2162(2) 0.8689(2) 0.0235(8) Uani 1.00 d . . . C(35) C -0.0485(3) 0.2672(2) 0.9153(2) 0.0306(9) Uani 1.00 d . . . C(36) C -0.1598(3) 0.2644(3) 0.9161(2) 0.037(1) Uani 1.00 d . . . C(37) C -0.2276(3) 0.2110(3) 0.8708(2) 0.038(1) Uani 1.00 d . . . C(38) C -0.1850(3) 0.1612(3) 0.8250(2) 0.0355(10) Uani 1.00 d . . . C(39) C -0.0735(3) 0.1626(2) 0.8238(2) 0.0298(9) Uani 1.00 d . . . C(40) C 0.1818(3) 0.1455(2) 0.9478(2) 0.0245(8) Uani 1.00 d . . . C(41) C 0.2749(3) 0.1571(2) 0.9950(2) 0.0259(8) Uani 1.00 d . . . C(42) C 0.3022(3) 0.0967(2) 1.0474(2) 0.0330(9) Uani 1.00 d . . . C(43) C 0.2356(3) 0.0237(2) 1.0528(2) 0.0341(10) Uani 1.00 d . . . C(44) C 0.1435(3) 0.0099(2) 1.0053(2) 0.038(1) Uani 1.00 d . . . C(45) C 0.1169(3) 0.0701(2) 0.9533(2) 0.0320(9) Uani 1.00 d . . . H(1) H -0.0281 0.4170 0.8477 0.0294 Uiso 1.00 calc . . . H(2) H 0.2331 0.4518 0.7536 0.0290 Uiso 1.00 calc . . . H(3) H 0.0685 0.5150 0.9653 0.0474 Uiso 1.00 calc . . . H(4) H 0.0144 0.5895 0.9178 0.0474 Uiso 1.00 calc . . . H(5) H 0.1374 0.5949 0.9473 0.0474 Uiso 1.00 calc . . . H(6) H 0.1342 0.3913 0.6590 0.0417 Uiso 1.00 calc . . . H(7) H 0.0378 0.3255 0.5640 0.0527 Uiso 1.00 calc . . . H(8) H -0.1376 0.2702 0.5630 0.0555 Uiso 1.00 calc . . . H(9) H -0.2109 0.2716 0.6605 0.0502 Uiso 1.00 calc . . . H(10) H -0.1160 0.3390 0.7561 0.0386 Uiso 1.00 calc . . . H(11) H 0.5099 0.5758 0.8828 0.0467 Uiso 1.00 calc . . . H(12) H 0.5242 0.5123 0.8250 0.0467 Uiso 1.00 calc . . . H(13) H 0.5493 0.4233 0.9132 0.0362 Uiso 1.00 calc . . . H(14) H 0.4534 0.4660 0.9411 0.0362 Uiso 1.00 calc . . . H(15) H 0.5283 0.3280 1.0005 0.0348 Uiso 1.00 calc . . . H(16) H 0.6224 0.2081 1.0565 0.0428 Uiso 1.00 calc . . . H(17) H 0.6081 0.0646 1.0106 0.0461 Uiso 1.00 calc . . . H(18) H 0.5120 0.0433 0.9037 0.0456 Uiso 1.00 calc . . . H(19) H 0.4226 0.1633 0.8440 0.0357 Uiso 1.00 calc . . . H(20) H 0.5906 0.3497 0.8172 0.0451 Uiso 1.00 calc . . . H(21) H 0.6426 0.2977 0.7193 0.0601 Uiso 1.00 calc . . . H(22) H 0.5128 0.2374 0.6347 0.0623 Uiso 1.00 calc . . . H(23) H 0.3297 0.2382 0.6444 0.0509 Uiso 1.00 calc . . . H(24) H 0.2759 0.2942 0.7400 0.0387 Uiso 1.00 calc . . . H(25) H 0.2648 0.0516 0.8684 0.0412 Uiso 1.00 calc . . . H(26) H 0.3141 -0.0344 0.7834 0.0535 Uiso 1.00 calc . . . H(27) H 0.2519 0.0028 0.6728 0.0510 Uiso 1.00 calc . . . H(28) H 0.1365 0.1250 0.6473 0.0470 Uiso 1.00 calc . . . H(29) H 0.0877 0.2128 0.7315 0.0391 Uiso 1.00 calc . . . H(30) H -0.0025 0.3038 0.9462 0.0367 Uiso 1.00 calc . . . H(31) H -0.1895 0.2990 0.9475 0.0441 Uiso 1.00 calc . . . H(32) H -0.3035 0.2091 0.8715 0.0454 Uiso 1.00 calc . . . H(33) H -0.2319 0.1255 0.7939 0.0426 Uiso 1.00 calc . . . H(34) H -0.0447 0.1272 0.7924 0.0357 Uiso 1.00 calc . . . H(35) H 0.3209 0.2070 0.9918 0.0311 Uiso 1.00 calc . . . H(36) H 0.3663 0.1057 1.0792 0.0396 Uiso 1.00 calc . . . H(37) H 0.2531 -0.0167 1.0889 0.0409 Uiso 1.00 calc . . . H(38) H 0.0985 -0.0407 1.0084 0.0453 Uiso 1.00 calc . . . H(39) H 0.0537 0.0600 0.9209 0.0384 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I(1) 0.0370(1) 0.0325(1) 0.0214(1) 0.00532(10) -0.00133(9) -0.00267(9) Ru(1) 0.0165(1) 0.0183(1) 0.0193(1) 0.00036(9) -0.00007(9) -0.00069(9) P(1) 0.0174(4) 0.0208(4) 0.0258(4) -0.0012(3) 0.0000(3) 0.0006(3) P(2) 0.0172(4) 0.0213(4) 0.0232(4) -0.0014(3) 0.0021(3) 0.0000(3) O(1) 0.041(2) 0.032(1) 0.066(2) -0.003(1) -0.011(1) -0.015(1) O(2) 0.026(1) 0.035(1) 0.047(2) -0.007(1) -0.004(1) 0.009(1) C(1) 0.024(2) 0.021(2) 0.033(2) 0.001(1) -0.005(1) 0.003(1) C(2) 0.027(2) 0.021(2) 0.029(2) 0.006(1) -0.002(1) 0.000(1) C(3) 0.023(2) 0.023(2) 0.026(2) 0.003(1) 0.000(1) 0.003(1) C(4) 0.021(2) 0.023(2) 0.024(2) 0.001(1) -0.001(1) 0.004(1) C(5) 0.021(2) 0.021(2) 0.028(2) 0.000(1) 0.000(1) 0.005(1) C(6) 0.041(2) 0.036(2) 0.038(2) 0.013(2) -0.003(2) -0.010(2) C(7) 0.023(2) 0.027(2) 0.022(2) 0.004(1) -0.003(1) 0.002(1) C(8) 0.035(2) 0.043(2) 0.026(2) -0.006(2) 0.005(1) 0.000(2) C(9) 0.056(3) 0.048(2) 0.027(2) -0.003(2) 0.005(2) -0.002(2) C(10) 0.048(3) 0.048(2) 0.036(2) 0.000(2) -0.013(2) -0.012(2) C(11) 0.023(2) 0.047(2) 0.051(2) -0.001(2) -0.005(2) -0.014(2) C(12) 0.025(2) 0.037(2) 0.033(2) 0.000(1) 0.000(1) -0.004(2) C(13) 0.032(2) 0.020(2) 0.045(2) -0.001(1) -0.007(2) 0.003(1) C(14) 0.026(2) 0.026(2) 0.062(3) -0.008(1) 0.001(2) 0.002(2) C(15) 0.021(2) 0.026(2) 0.041(2) -0.003(1) -0.003(1) -0.004(1) C(16) 0.017(2) 0.025(2) 0.029(2) 0.001(1) 0.005(1) 0.001(1) C(17) 0.024(2) 0.030(2) 0.032(2) 0.004(1) 0.001(1) -0.003(1) C(18) 0.028(2) 0.048(2) 0.030(2) 0.014(2) 0.001(1) 0.004(2) C(19) 0.031(2) 0.038(2) 0.046(2) 0.015(2) 0.009(2) 0.010(2) C(20) 0.042(2) 0.028(2) 0.046(2) 0.007(2) 0.013(2) 0.001(2) C(21) 0.027(2) 0.029(2) 0.033(2) -0.001(1) 0.003(1) -0.001(1) C(22) 0.027(2) 0.024(2) 0.031(2) 0.001(1) 0.010(1) 0.003(1) C(23) 0.031(2) 0.037(2) 0.047(2) -0.003(2) 0.014(2) 0.003(2) C(24) 0.048(3) 0.041(2) 0.070(3) 0.001(2) 0.036(2) 0.006(2) C(25) 0.080(3) 0.038(2) 0.047(3) 0.002(2) 0.039(3) 0.003(2) C(26) 0.060(3) 0.039(2) 0.031(2) -0.008(2) 0.016(2) -0.005(2) C(27) 0.032(2) 0.033(2) 0.032(2) -0.004(2) 0.007(2) 0.000(1) C(28) 0.020(2) 0.021(2) 0.034(2) -0.003(1) 0.008(1) -0.005(1) C(29) 0.029(2) 0.028(2) 0.046(2) 0.002(1) 0.007(2) -0.003(2) C(30) 0.037(2) 0.032(2) 0.068(3) 0.005(2) 0.015(2) -0.014(2) C(31) 0.033(2) 0.046(2) 0.052(3) -0.009(2) 0.015(2) -0.025(2) C(32) 0.034(2) 0.049(2) 0.035(2) -0.008(2) 0.009(2) -0.014(2) C(33) 0.031(2) 0.032(2) 0.036(2) -0.001(1) 0.008(2) -0.003(1) C(34) 0.021(2) 0.025(2) 0.025(2) 0.000(1) 0.004(1) 0.005(1) C(35) 0.028(2) 0.032(2) 0.032(2) -0.001(1) 0.005(1) -0.001(1) C(36) 0.028(2) 0.045(2) 0.039(2) 0.006(2) 0.012(2) 0.007(2) C(37) 0.018(2) 0.050(2) 0.045(2) 0.000(2) 0.006(2) 0.014(2) C(38) 0.023(2) 0.039(2) 0.043(2) -0.006(2) -0.001(2) 0.004(2) C(39) 0.025(2) 0.031(2) 0.033(2) -0.001(1) 0.004(1) -0.003(1) C(40) 0.023(2) 0.023(2) 0.028(2) 0.002(1) 0.008(1) 0.004(1) C(41) 0.026(2) 0.022(2) 0.028(2) 0.000(1) 0.003(1) 0.000(1) C(42) 0.030(2) 0.035(2) 0.033(2) 0.007(2) 0.001(1) 0.002(1) C(43) 0.036(2) 0.031(2) 0.038(2) 0.010(2) 0.013(2) 0.011(2) C(44) 0.030(2) 0.031(2) 0.054(2) -0.005(2) 0.010(2) 0.012(2) C(45) 0.023(2) 0.032(2) 0.040(2) -0.003(1) 0.004(1) 0.008(2) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 3sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6648 _refine_ls_number_parameters 460 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0305 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0373 _refine_ls_wR_factor_gt 0.0373 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_shift/su_max 0.0060 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_min -0.60 _refine_diff_density_max 0.53 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I(1) Ru(1) 2.7475(3) 1_555 1_555 yes Ru(1) P(1) 2.3489(9) 1_555 1_555 yes Ru(1) P(2) 2.3799(8) 1_555 1_555 yes Ru(1) C(1) 2.207(3) 1_555 1_555 yes Ru(1) C(2) 2.314(3) 1_555 1_555 yes Ru(1) C(3) 2.295(3) 1_555 1_555 yes Ru(1) C(4) 2.302(3) 1_555 1_555 yes Ru(1) C(5) 2.182(3) 1_555 1_555 yes P(1) C(15) 1.868(3) 1_555 1_555 yes P(1) C(16) 1.843(3) 1_555 1_555 yes P(1) C(22) 1.833(3) 1_555 1_555 yes P(2) C(28) 1.856(3) 1_555 1_555 yes P(2) C(34) 1.850(3) 1_555 1_555 yes P(2) C(40) 1.852(3) 1_555 1_555 yes O(1) C(13) 1.210(4) 1_555 1_555 yes O(2) C(13) 1.367(5) 1_555 1_555 yes O(2) C(14) 1.451(4) 1_555 1_555 yes C(1) C(2) 1.441(5) 1_555 1_555 yes C(1) C(5) 1.439(5) 1_555 1_555 yes C(1) C(13) 1.470(5) 1_555 1_555 yes C(2) C(3) 1.406(4) 1_555 1_555 yes C(2) C(6) 1.498(5) 1_555 1_555 yes C(3) C(4) 1.442(4) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.427(4) 1_555 1_555 yes C(4) C(7) 1.470(4) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.950 1_555 1_555 no C(6) H(5) 0.950 1_555 1_555 no C(7) C(8) 1.403(5) 1_555 1_555 yes C(7) C(12) 1.401(5) 1_555 1_555 yes C(8) C(9) 1.380(5) 1_555 1_555 yes C(8) H(6) 0.950 1_555 1_555 no C(9) C(10) 1.385(6) 1_555 1_555 yes C(9) H(7) 0.950 1_555 1_555 no C(10) C(11) 1.387(6) 1_555 1_555 yes C(10) H(8) 0.950 1_555 1_555 no C(11) C(12) 1.389(5) 1_555 1_555 yes C(11) H(9) 0.950 1_555 1_555 no C(12) H(10) 0.950 1_555 1_555 no C(14) C(15) 1.521(5) 1_555 1_555 yes C(14) H(11) 0.950 1_555 1_555 no C(14) H(12) 0.950 1_555 1_555 no C(15) H(13) 0.950 1_555 1_555 no C(15) H(14) 0.950 1_555 1_555 no C(16) C(17) 1.414(5) 1_555 1_555 yes C(16) C(21) 1.391(5) 1_555 1_555 yes C(17) C(18) 1.383(5) 1_555 1_555 yes C(17) H(15) 0.950 1_555 1_555 no C(18) C(19) 1.386(6) 1_555 1_555 yes C(18) H(16) 0.950 1_555 1_555 no C(19) C(20) 1.379(6) 1_555 1_555 yes C(19) H(17) 0.950 1_555 1_555 no C(20) C(21) 1.394(5) 1_555 1_555 yes C(20) H(18) 0.950 1_555 1_555 no C(21) H(19) 0.950 1_555 1_555 no C(22) C(23) 1.400(5) 1_555 1_555 yes C(22) C(27) 1.390(5) 1_555 1_555 yes C(23) C(24) 1.397(6) 1_555 1_555 yes C(23) H(20) 0.950 1_555 1_555 no C(24) C(25) 1.386(7) 1_555 1_555 yes C(24) H(21) 0.950 1_555 1_555 no C(25) C(26) 1.379(6) 1_555 1_555 yes C(25) H(22) 0.950 1_555 1_555 no C(26) C(27) 1.390(5) 1_555 1_555 yes C(26) H(23) 0.950 1_555 1_555 no C(27) H(24) 0.950 1_555 1_555 no C(28) C(29) 1.395(5) 1_555 1_555 yes C(28) C(33) 1.398(5) 1_555 1_555 yes C(29) C(30) 1.391(5) 1_555 1_555 yes C(29) H(25) 0.950 1_555 1_555 no C(30) C(31) 1.380(6) 1_555 1_555 yes C(30) H(26) 0.950 1_555 1_555 no C(31) C(32) 1.375(6) 1_555 1_555 yes C(31) H(27) 0.950 1_555 1_555 no C(32) C(33) 1.391(5) 1_555 1_555 yes C(32) H(28) 0.950 1_555 1_555 no C(33) H(29) 0.950 1_555 1_555 no C(34) C(35) 1.407(5) 1_555 1_555 yes C(34) C(39) 1.402(4) 1_555 1_555 yes C(35) C(36) 1.393(5) 1_555 1_555 yes C(35) H(30) 0.950 1_555 1_555 no C(36) C(37) 1.392(6) 1_555 1_555 yes C(36) H(31) 0.950 1_555 1_555 no C(37) C(38) 1.374(6) 1_555 1_555 yes C(37) H(32) 0.950 1_555 1_555 no C(38) C(39) 1.397(5) 1_555 1_555 yes C(38) H(33) 0.950 1_555 1_555 no C(39) H(34) 0.950 1_555 1_555 no C(40) C(41) 1.387(4) 1_555 1_555 yes C(40) C(45) 1.402(4) 1_555 1_555 yes C(41) C(42) 1.395(5) 1_555 1_555 yes C(41) H(35) 0.950 1_555 1_555 no C(42) C(43) 1.386(5) 1_555 1_555 yes C(42) H(36) 0.950 1_555 1_555 no C(43) C(44) 1.385(5) 1_555 1_555 yes C(43) H(37) 0.950 1_555 1_555 no C(44) C(45) 1.389(5) 1_555 1_555 yes C(44) H(38) 0.950 1_555 1_555 no C(45) H(39) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I(1) Ru(1) P(1) 88.29(2) 1_555 1_555 1_555 yes I(1) Ru(1) P(2) 93.92(2) 1_555 1_555 1_555 yes I(1) Ru(1) C(1) 100.17(9) 1_555 1_555 1_555 yes I(1) Ru(1) C(2) 86.06(8) 1_555 1_555 1_555 yes I(1) Ru(1) C(3) 108.11(8) 1_555 1_555 1_555 yes I(1) Ru(1) C(4) 144.26(8) 1_555 1_555 1_555 yes I(1) Ru(1) C(5) 138.26(9) 1_555 1_555 1_555 yes P(1) Ru(1) P(2) 99.20(3) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 96.55(9) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 130.50(9) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 153.71(9) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 122.65(8) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 92.43(9) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 159.13(9) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 130.23(9) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 99.98(8) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 97.67(8) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 126.97(9) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.1(1) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 61.1(1) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 62.1(1) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.3(1) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 35.5(1) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 60.8(1) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.3(1) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 36.6(1) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 61.6(1) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 37.0(1) 1_555 1_555 1_555 yes Ru(1) P(1) C(15) 114.1(1) 1_555 1_555 1_555 yes Ru(1) P(1) C(16) 121.6(1) 1_555 1_555 1_555 yes Ru(1) P(1) C(22) 117.4(1) 1_555 1_555 1_555 yes C(15) P(1) C(16) 99.3(1) 1_555 1_555 1_555 yes C(15) P(1) C(22) 103.4(2) 1_555 1_555 1_555 yes C(16) P(1) C(22) 97.9(1) 1_555 1_555 1_555 yes Ru(1) P(2) C(28) 118.0(1) 1_555 1_555 1_555 yes Ru(1) P(2) C(34) 109.5(1) 1_555 1_555 1_555 yes Ru(1) P(2) C(40) 125.2(1) 1_555 1_555 1_555 yes C(28) P(2) C(34) 103.8(1) 1_555 1_555 1_555 yes C(28) P(2) C(40) 99.0(1) 1_555 1_555 1_555 yes C(34) P(2) C(40) 97.8(1) 1_555 1_555 1_555 yes C(13) O(2) C(14) 114.4(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 75.5(2) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 69.9(2) 1_555 1_555 1_555 yes Ru(1) C(1) C(13) 115.8(2) 1_555 1_555 1_555 yes C(2) C(1) C(5) 107.9(3) 1_555 1_555 1_555 yes C(2) C(1) C(13) 128.8(3) 1_555 1_555 1_555 yes C(5) C(1) C(13) 123.0(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 67.4(2) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 71.5(2) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 129.7(2) 1_555 1_555 1_555 yes C(1) C(2) C(3) 106.9(3) 1_555 1_555 1_555 yes C(1) C(2) C(6) 127.3(3) 1_555 1_555 1_555 yes C(3) C(2) C(6) 125.7(3) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 73.0(2) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 72.0(2) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 121.7 1_555 1_555 1_555 no C(2) C(3) C(4) 110.2(3) 1_555 1_555 1_555 yes C(2) C(3) H(1) 124.9 1_555 1_555 1_555 no C(4) C(3) H(1) 124.9 1_555 1_555 1_555 no Ru(1) C(4) C(3) 71.5(2) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 66.9(2) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 136.9(2) 1_555 1_555 1_555 yes C(3) C(4) C(5) 106.2(3) 1_555 1_555 1_555 yes C(3) C(4) C(7) 126.4(3) 1_555 1_555 1_555 yes C(5) C(4) C(7) 125.9(3) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 71.8(2) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 76.1(2) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 118.3 1_555 1_555 1_555 no C(1) C(5) C(4) 108.5(3) 1_555 1_555 1_555 yes C(1) C(5) H(2) 125.7 1_555 1_555 1_555 no C(4) C(5) H(2) 125.7 1_555 1_555 1_555 no C(2) C(6) H(3) 109.5 1_555 1_555 1_555 no C(2) C(6) H(4) 109.5 1_555 1_555 1_555 no C(2) C(6) H(5) 109.5 1_555 1_555 1_555 no H(3) C(6) H(4) 109.5 1_555 1_555 1_555 no H(3) C(6) H(5) 109.5 1_555 1_555 1_555 no H(4) C(6) H(5) 109.5 1_555 1_555 1_555 no C(4) C(7) C(8) 120.9(3) 1_555 1_555 1_555 yes C(4) C(7) C(12) 121.0(3) 1_555 1_555 1_555 yes C(8) C(7) C(12) 118.0(3) 1_555 1_555 1_555 yes C(7) C(8) C(9) 121.1(4) 1_555 1_555 1_555 yes C(7) C(8) H(6) 119.5 1_555 1_555 1_555 no C(9) C(8) H(6) 119.5 1_555 1_555 1_555 no C(8) C(9) C(10) 120.4(4) 1_555 1_555 1_555 yes C(8) C(9) H(7) 119.8 1_555 1_555 1_555 no C(10) C(9) H(7) 119.8 1_555 1_555 1_555 no C(9) C(10) C(11) 119.6(3) 1_555 1_555 1_555 yes C(9) C(10) H(8) 120.2 1_555 1_555 1_555 no C(11) C(10) H(8) 120.2 1_555 1_555 1_555 no C(10) C(11) C(12) 120.4(4) 1_555 1_555 1_555 yes C(10) C(11) H(9) 119.8 1_555 1_555 1_555 no C(12) C(11) H(9) 119.8 1_555 1_555 1_555 no C(7) C(12) C(11) 120.6(3) 1_555 1_555 1_555 yes C(7) C(12) H(10) 119.7 1_555 1_555 1_555 no C(11) C(12) H(10) 119.7 1_555 1_555 1_555 no O(1) C(13) O(2) 124.0(3) 1_555 1_555 1_555 yes O(1) C(13) C(1) 126.5(4) 1_555 1_555 1_555 yes O(2) C(13) C(1) 109.5(3) 1_555 1_555 1_555 yes O(2) C(14) C(15) 111.3(3) 1_555 1_555 1_555 yes O(2) C(14) H(11) 109.0 1_555 1_555 1_555 no O(2) C(14) H(12) 109.0 1_555 1_555 1_555 no C(15) C(14) H(11) 109.0 1_555 1_555 1_555 no C(15) C(14) H(12) 109.0 1_555 1_555 1_555 no H(11) C(14) H(12) 109.5 1_555 1_555 1_555 no P(1) C(15) C(14) 117.5(2) 1_555 1_555 1_555 yes P(1) C(15) H(13) 107.4 1_555 1_555 1_555 no P(1) C(15) H(14) 107.4 1_555 1_555 1_555 no C(14) C(15) H(13) 107.4 1_555 1_555 1_555 no C(14) C(15) H(14) 107.4 1_555 1_555 1_555 no H(13) C(15) H(14) 109.5 1_555 1_555 1_555 no P(1) C(16) C(17) 121.9(2) 1_555 1_555 1_555 yes P(1) C(16) C(21) 119.0(3) 1_555 1_555 1_555 yes C(17) C(16) C(21) 119.1(3) 1_555 1_555 1_555 yes C(16) C(17) C(18) 119.5(3) 1_555 1_555 1_555 yes C(16) C(17) H(15) 120.2 1_555 1_555 1_555 no C(18) C(17) H(15) 120.2 1_555 1_555 1_555 no C(17) C(18) C(19) 121.1(3) 1_555 1_555 1_555 yes C(17) C(18) H(16) 119.5 1_555 1_555 1_555 no C(19) C(18) H(16) 119.5 1_555 1_555 1_555 no C(18) C(19) C(20) 119.4(3) 1_555 1_555 1_555 yes C(18) C(19) H(17) 120.3 1_555 1_555 1_555 no C(20) C(19) H(17) 120.3 1_555 1_555 1_555 no C(19) C(20) C(21) 120.7(3) 1_555 1_555 1_555 yes C(19) C(20) H(18) 119.7 1_555 1_555 1_555 no C(21) C(20) H(18) 119.7 1_555 1_555 1_555 no C(16) C(21) C(20) 120.1(3) 1_555 1_555 1_555 yes C(16) C(21) H(19) 119.9 1_555 1_555 1_555 no C(20) C(21) H(19) 119.9 1_555 1_555 1_555 no P(1) C(22) C(23) 120.2(3) 1_555 1_555 1_555 yes P(1) C(22) C(27) 119.9(3) 1_555 1_555 1_555 yes C(23) C(22) C(27) 119.0(3) 1_555 1_555 1_555 yes C(22) C(23) C(24) 119.9(4) 1_555 1_555 1_555 yes C(22) C(23) H(20) 120.0 1_555 1_555 1_555 no C(24) C(23) H(20) 120.0 1_555 1_555 1_555 no C(23) C(24) C(25) 120.2(4) 1_555 1_555 1_555 yes C(23) C(24) H(21) 119.9 1_555 1_555 1_555 no C(25) C(24) H(21) 119.9 1_555 1_555 1_555 no C(24) C(25) C(26) 119.9(4) 1_555 1_555 1_555 yes C(24) C(25) H(22) 120.0 1_555 1_555 1_555 no C(26) C(25) H(22) 120.0 1_555 1_555 1_555 no C(25) C(26) C(27) 120.2(4) 1_555 1_555 1_555 yes C(25) C(26) H(23) 119.9 1_555 1_555 1_555 no C(27) C(26) H(23) 119.9 1_555 1_555 1_555 no C(22) C(27) C(26) 120.6(3) 1_555 1_555 1_555 yes C(22) C(27) H(24) 119.7 1_555 1_555 1_555 no C(26) C(27) H(24) 119.7 1_555 1_555 1_555 no P(2) C(28) C(29) 121.8(3) 1_555 1_555 1_555 yes P(2) C(28) C(33) 120.4(3) 1_555 1_555 1_555 yes C(29) C(28) C(33) 117.7(3) 1_555 1_555 1_555 yes C(28) C(29) C(30) 120.8(4) 1_555 1_555 1_555 yes C(28) C(29) H(25) 119.6 1_555 1_555 1_555 no C(30) C(29) H(25) 119.6 1_555 1_555 1_555 no C(29) C(30) C(31) 120.7(4) 1_555 1_555 1_555 yes C(29) C(30) H(26) 119.7 1_555 1_555 1_555 no C(31) C(30) H(26) 119.7 1_555 1_555 1_555 no C(30) C(31) C(32) 119.4(3) 1_555 1_555 1_555 yes C(30) C(31) H(27) 120.3 1_555 1_555 1_555 no C(32) C(31) H(27) 120.3 1_555 1_555 1_555 no C(31) C(32) C(33) 120.4(4) 1_555 1_555 1_555 yes C(31) C(32) H(28) 119.8 1_555 1_555 1_555 no C(33) C(32) H(28) 119.8 1_555 1_555 1_555 no C(28) C(33) C(32) 121.1(3) 1_555 1_555 1_555 yes C(28) C(33) H(29) 119.5 1_555 1_555 1_555 no C(32) C(33) H(29) 119.5 1_555 1_555 1_555 no P(2) C(34) C(35) 116.5(2) 1_555 1_555 1_555 yes P(2) C(34) C(39) 124.7(3) 1_555 1_555 1_555 yes C(35) C(34) C(39) 118.7(3) 1_555 1_555 1_555 yes C(34) C(35) C(36) 120.4(3) 1_555 1_555 1_555 yes C(34) C(35) H(30) 119.8 1_555 1_555 1_555 no C(36) C(35) H(30) 119.8 1_555 1_555 1_555 no C(35) C(36) C(37) 120.1(3) 1_555 1_555 1_555 yes C(35) C(36) H(31) 120.0 1_555 1_555 1_555 no C(37) C(36) H(31) 120.0 1_555 1_555 1_555 no C(36) C(37) C(38) 120.1(3) 1_555 1_555 1_555 yes C(36) C(37) H(32) 119.9 1_555 1_555 1_555 no C(38) C(37) H(32) 119.9 1_555 1_555 1_555 no C(37) C(38) C(39) 120.6(3) 1_555 1_555 1_555 yes C(37) C(38) H(33) 119.7 1_555 1_555 1_555 no C(39) C(38) H(33) 119.7 1_555 1_555 1_555 no C(34) C(39) C(38) 120.1(3) 1_555 1_555 1_555 yes C(34) C(39) H(34) 119.9 1_555 1_555 1_555 no C(38) C(39) H(34) 119.9 1_555 1_555 1_555 no P(2) C(40) C(41) 122.7(2) 1_555 1_555 1_555 yes P(2) C(40) C(45) 119.2(3) 1_555 1_555 1_555 yes C(41) C(40) C(45) 118.0(3) 1_555 1_555 1_555 yes C(40) C(41) C(42) 121.2(3) 1_555 1_555 1_555 yes C(40) C(41) H(35) 119.4 1_555 1_555 1_555 no C(42) C(41) H(35) 119.4 1_555 1_555 1_555 no C(41) C(42) C(43) 119.9(3) 1_555 1_555 1_555 yes C(41) C(42) H(36) 120.0 1_555 1_555 1_555 no C(43) C(42) H(36) 120.0 1_555 1_555 1_555 no C(42) C(43) C(44) 119.8(3) 1_555 1_555 1_555 yes C(42) C(43) H(37) 120.1 1_555 1_555 1_555 no C(44) C(43) H(37) 120.1 1_555 1_555 1_555 no C(43) C(44) C(45) 120.0(3) 1_555 1_555 1_555 yes C(43) C(44) H(38) 120.0 1_555 1_555 1_555 no C(45) C(44) H(38) 120.0 1_555 1_555 1_555 no C(40) C(45) C(44) 121.1(3) 1_555 1_555 1_555 yes C(40) C(45) H(39) 119.5 1_555 1_555 1_555 no C(44) C(45) H(39) 119.5 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag I(1) Ru(1) P(1) C(15) -60.8(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(16) 58.0(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(22) 178.0(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(28) -144.9(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(34) 96.7(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(40) -18.6(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(2) -69.3(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(5) 175.0(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(13) 57.1(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(1) 112.6(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(3) -129.2(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(6) -7.9(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(2) 54.4(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(4) 173.0(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(3) -11.4(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(5) 106.2(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(7) -135.2(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(1) -7.4(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(4) -122.6(2) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(15) C(14) -77.9(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(16) C(17) -94.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(16) C(21) 84.8(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(22) C(23) 168.9(2) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(22) C(27) -21.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(28) C(29) 118.8(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(28) C(33) -56.6(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(34) C(35) -55.1(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(34) C(39) 128.3(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(40) C(41) -25.5(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(40) C(45) 158.8(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -60.9(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 123.5(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 67.8(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(13) O(1) -98.7(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(13) O(2) 80.6(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 62.9(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(13) -111.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -62.8(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 58.3(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -126.0(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -58.2(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 135.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 63.4(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -65.0(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(8) -92.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(12) 91.6(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -66.6(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(13) 108.4(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 61.1(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -132.2(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(28) -56.0(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(34) -174.5(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(40) 70.3(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -158.8(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 85.6(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(13) -32.3(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 28.2(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 146.4(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -92.2(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -71.8(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 46.8(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -157.4(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -39.9(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 78.7(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -97.5(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 147.3(2) 1_555 1_555 1_555 1_555 yes P(1) C(15) C(14) O(2) 43.0(4) 1_555 1_555 1_555 1_555 yes P(1) C(16) C(17) C(18) 179.2(3) 1_555 1_555 1_555 1_555 yes P(1) C(16) C(21) C(20) -177.7(3) 1_555 1_555 1_555 1_555 yes P(1) C(22) C(23) C(24) 169.3(3) 1_555 1_555 1_555 1_555 yes P(1) C(22) C(27) C(26) -168.2(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(15) -154.5(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(16) -35.7(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(22) 84.3(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) 62.4(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -53.3(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(13) -171.1(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) -155.6(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -37.4(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) 83.9(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 151.9(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -89.5(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 96.4(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) -146.1(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(7) -27.5(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 159.1(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) 43.8(2) 1_555 1_555 1_555 1_555 yes P(2) C(28) C(29) C(30) -173.1(3) 1_555 1_555 1_555 1_555 yes P(2) C(28) C(33) C(32) 173.6(3) 1_555 1_555 1_555 1_555 yes P(2) C(34) C(35) C(36) -176.9(3) 1_555 1_555 1_555 1_555 yes P(2) C(34) C(39) C(38) 177.2(3) 1_555 1_555 1_555 1_555 yes P(2) C(40) C(41) C(42) -177.0(3) 1_555 1_555 1_555 1_555 yes P(2) C(40) C(45) C(44) 177.3(3) 1_555 1_555 1_555 1_555 yes O(1) C(13) O(2) C(14) 48.5(5) 1_555 1_555 1_555 1_555 yes O(1) C(13) C(1) C(2) -6.8(6) 1_555 1_555 1_555 1_555 yes O(1) C(13) C(1) C(5) 179.4(3) 1_555 1_555 1_555 1_555 yes O(2) C(13) C(1) C(2) 172.5(3) 1_555 1_555 1_555 1_555 yes O(2) C(13) C(1) C(5) -1.3(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(15) 39.2(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(16) 158.1(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(22) -81.9(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(28) 82.5(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(34) -35.9(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(40) -151.2(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 118.1(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -120.5(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -37.4(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 81.2(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -78.2(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 39.4(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 158.0(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -115.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -118.1(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -81.4(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -39.1(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -4.5(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 37.9(2) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 78.3(2) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 115.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -3.9(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 162.8(3) 1_555 1_555 1_555 1_555 yes C(1) C(13) O(2) C(14) -130.7(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(15) 22.5(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(16) 141.4(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(22) -98.6(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(28) 126.9(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(34) 8.5(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(40) -106.8(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -115.6(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(13) 126.5(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 118.7(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -35.7(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 81.8(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -159.6(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -77.4(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 35.8(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 77.6(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 115.6(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) 1.3(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -118.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -81.3(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 5.3(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -161.4(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(15) 69.1(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(16) -172.1(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(22) -52.1(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(28) 105.9(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(34) -12.5(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(40) -127.8(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -79.8(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(13) 162.3(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 121.4(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 117.5(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -123.9(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -36.9(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 36.8(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 79.0(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 2.0(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(13) -172.6(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -117.5(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(8) 165.6(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(12) -10.4(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(15) 100.2(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(16) -141.0(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(22) -21.0(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(28) 68.9(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(34) -49.5(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(40) -164.8(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -38.0(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(13) -155.9(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 158.1(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 37.4(2) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 171.2(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(13) 176.2(3) 1_555 1_555 1_555 1_555 yes C(4) C(7) C(8) C(9) -177.6(4) 1_555 1_555 1_555 1_555 yes C(4) C(7) C(12) C(11) 178.0(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(15) 77.4(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(16) -163.7(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(22) -43.7(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(28) 44.1(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(34) -74.3(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(40) 170.4(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(13) -117.9(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -159.6(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 118.6(4) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) -173.6(3) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(8) 1.5(5) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(12) -174.5(3) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(13) 11.8(6) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 1.6(6) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(11) C(10) -2.4(6) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(11) 1.8(5) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) -2.1(7) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(12) -1.4(5) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 2.5(7) 1_555 1_555 1_555 1_555 yes C(13) O(2) C(14) C(15) 56.5(4) 1_555 1_555 1_555 1_555 yes C(14) C(15) P(1) C(16) 151.2(3) 1_555 1_555 1_555 1_555 yes C(14) C(15) P(1) C(22) 50.8(3) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(16) C(17) 31.1(3) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(16) C(21) -149.3(3) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(22) C(23) 42.4(3) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(22) C(27) -148.3(3) 1_555 1_555 1_555 1_555 yes C(16) P(1) C(22) C(23) -59.2(3) 1_555 1_555 1_555 1_555 yes C(16) P(1) C(22) C(27) 110.1(3) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -2.0(6) 1_555 1_555 1_555 1_555 yes C(16) C(21) C(20) C(19) -0.9(6) 1_555 1_555 1_555 1_555 yes C(17) C(16) P(1) C(22) 136.2(3) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(21) C(20) 1.8(5) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) 3.0(6) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(16) C(21) -0.4(5) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) -1.6(6) 1_555 1_555 1_555 1_555 yes C(21) C(16) P(1) C(22) -44.3(3) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) -1.7(6) 1_555 1_555 1_555 1_555 yes C(22) C(27) C(26) C(25) -0.7(6) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(27) C(26) 1.3(5) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) 2.3(7) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(22) C(27) -0.2(5) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) -1.2(6) 1_555 1_555 1_555 1_555 yes C(28) P(2) C(34) C(35) 178.0(3) 1_555 1_555 1_555 1_555 yes C(28) P(2) C(34) C(39) 1.4(3) 1_555 1_555 1_555 1_555 yes C(28) P(2) C(40) C(41) 108.4(3) 1_555 1_555 1_555 1_555 yes C(28) P(2) C(40) C(45) -67.3(3) 1_555 1_555 1_555 1_555 yes C(28) C(29) C(30) C(31) -1.0(6) 1_555 1_555 1_555 1_555 yes C(28) C(33) C(32) C(31) 0.2(6) 1_555 1_555 1_555 1_555 yes C(29) C(28) P(2) C(34) -119.8(3) 1_555 1_555 1_555 1_555 yes C(29) C(28) P(2) C(40) -19.4(3) 1_555 1_555 1_555 1_555 yes C(29) C(28) C(33) C(32) -2.0(5) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) -0.9(6) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(28) C(33) 2.3(5) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) 1.3(6) 1_555 1_555 1_555 1_555 yes C(33) C(28) P(2) C(34) 64.8(3) 1_555 1_555 1_555 1_555 yes C(33) C(28) P(2) C(40) 165.2(3) 1_555 1_555 1_555 1_555 yes C(34) P(2) C(40) C(41) -146.2(3) 1_555 1_555 1_555 1_555 yes C(34) P(2) C(40) C(45) 38.2(3) 1_555 1_555 1_555 1_555 yes C(34) C(35) C(36) C(37) -0.1(5) 1_555 1_555 1_555 1_555 yes C(34) C(39) C(38) C(37) -0.9(6) 1_555 1_555 1_555 1_555 yes C(35) C(34) P(2) C(40) 76.7(3) 1_555 1_555 1_555 1_555 yes C(35) C(34) C(39) C(38) 0.6(5) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(38) -0.2(6) 1_555 1_555 1_555 1_555 yes C(36) C(35) C(34) C(39) -0.1(5) 1_555 1_555 1_555 1_555 yes C(36) C(37) C(38) C(39) 0.7(6) 1_555 1_555 1_555 1_555 yes C(39) C(34) P(2) C(40) -99.9(3) 1_555 1_555 1_555 1_555 yes C(40) C(41) C(42) C(43) -0.1(5) 1_555 1_555 1_555 1_555 yes C(40) C(45) C(44) C(43) -0.2(6) 1_555 1_555 1_555 1_555 yes C(41) C(40) C(45) C(44) 1.4(5) 1_555 1_555 1_555 1_555 yes C(41) C(42) C(43) C(44) 1.5(6) 1_555 1_555 1_555 1_555 yes C(42) C(41) C(40) C(45) -1.3(5) 1_555 1_555 1_555 1_555 yes C(42) C(43) C(44) C(45) -1.3(6) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #===END data_(C5H2MeBuCO2CH2CH2PPh2)Ru(PPh3)I_complex_2f-II _database_code_depnum_ccdc_archive 'CCDC 200481' #------------------------------------------------------------------------------ _audit_creation_date 'Fri Dec 13 02:33:10 2002' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction teXsan _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement teXsan _computing_publication_material teXsan _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 881.73 _chemical_formula_analytical ? _chemical_formula_sum 'C43 H43 I O2 P2 Ru ' _chemical_formula_moiety 'C43 H43 I O2 P2 Ru ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 13.888(1) _cell_length_b 12.757(2) _cell_length_c 21.158(1) _cell_angle_alpha 90 _cell_angle_beta 95.165(6) _cell_angle_gamma 90 _cell_volume 3733.3(7) _cell_formula_units_Z 4 _cell_measurement_temperature 203.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 17.2 _cell_measurement_theta_max 17.5 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.569 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1776.00 _exptl_absorpt_coefficient_mu 1.369 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.732 _exptl_absorpt_correction_T_max 0.998 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 203.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.92 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 3 -1 -1 2 -4 1 -2 4 _diffrn_reflns_number 8915 _reflns_number_total 8570 _reflns_number_gt 6832 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_av_sigmaI/netI 0.063 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.04044 _diffrn_orient_matrix_UB_12 0.05701 _diffrn_orient_matrix_UB_13 0.02118 _diffrn_orient_matrix_UB_21 -0.03479 _diffrn_orient_matrix_UB_22 -0.00829 _diffrn_orient_matrix_UB_23 0.03908 _diffrn_orient_matrix_UB_31 0.04880 _diffrn_orient_matrix_UB_32 -0.05316 _diffrn_orient_matrix_UB_33 0.01663 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; I I -0.474 1.812 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I(1) I 0.07642(1) 0.03241(2) 0.345375(9) 0.02743(5) Uani 1.00 d . . . Ru(1) Ru 0.26748(2) -0.02173(2) 0.35750(1) 0.01963(5) Uani 1.00 d . . . P(1) P 0.30214(5) 0.15673(6) 0.34112(4) 0.0219(2) Uani 1.00 d . . . P(2) P 0.24608(5) -0.07838(6) 0.25151(3) 0.0211(2) Uani 1.00 d . . . O(1) O 0.5480(2) 0.0004(2) 0.3852(1) 0.0432(7) Uani 1.00 d . . . O(2) O 0.4656(2) 0.1107(2) 0.4442(1) 0.0331(6) Uani 1.00 d . . . C(1) C 0.3968(2) -0.0509(3) 0.4206(1) 0.0265(7) Uani 1.00 d . . . C(2) C 0.3760(2) -0.1462(3) 0.3869(1) 0.0300(8) Uani 1.00 d . . . C(3) C 0.2848(2) -0.1816(2) 0.4049(1) 0.0284(8) Uani 1.00 d . . . C(4) C 0.2522(2) -0.1129(2) 0.4515(1) 0.0265(7) Uani 1.00 d . . . C(5) C 0.3195(2) -0.0298(2) 0.4601(1) 0.0255(7) Uani 1.00 d . . . C(6) C 0.4440(3) -0.2098(3) 0.3514(2) 0.044(1) Uani 1.00 d . . . C(7) C 0.1723(2) -0.1382(3) 0.4934(2) 0.0355(9) Uani 1.00 d . . . C(8) C 0.2211(3) -0.2082(4) 0.5461(2) 0.056(1) Uani 1.00 d . . . C(9) C 0.0892(3) -0.2001(3) 0.4588(2) 0.047(1) Uani 1.00 d . . . C(10) C 0.1339(3) -0.0408(4) 0.5242(2) 0.047(1) Uani 1.00 d . . . C(11) C 0.4789(2) 0.0177(3) 0.4145(2) 0.0317(8) Uani 1.00 d . . . C(12) C 0.4878(2) 0.2014(3) 0.4072(2) 0.0365(9) Uani 1.00 d . . . C(13) C 0.4319(2) 0.1980(3) 0.3420(2) 0.0288(8) Uani 1.00 d . . . C(14) C 0.2636(2) 0.2511(2) 0.3998(1) 0.0262(7) Uani 1.00 d . . . C(15) C 0.2183(2) 0.2191(3) 0.4522(2) 0.0319(8) Uani 1.00 d . . . C(16) C 0.1944(3) 0.2919(3) 0.4971(2) 0.0388(9) Uani 1.00 d . . . C(17) C 0.2147(3) 0.3962(3) 0.4899(2) 0.0421(10) Uani 1.00 d . . . C(18) C 0.2580(3) 0.4297(3) 0.4377(2) 0.042(1) Uani 1.00 d . . . C(19) C 0.2822(2) 0.3575(3) 0.3925(2) 0.0335(9) Uani 1.00 d . . . C(20) C 0.2548(2) 0.2249(2) 0.2687(1) 0.0247(7) Uani 1.00 d . . . C(21) C 0.3084(2) 0.2371(3) 0.2168(1) 0.0315(8) Uani 1.00 d . . . C(22) C 0.2690(3) 0.2898(3) 0.1624(2) 0.0404(10) Uani 1.00 d . . . C(23) C 0.1757(3) 0.3268(3) 0.1593(2) 0.0398(10) Uani 1.00 d . . . C(24) C 0.1214(3) 0.3143(3) 0.2102(2) 0.0368(9) Uani 1.00 d . . . C(25) C 0.1606(2) 0.2644(2) 0.2648(2) 0.0297(8) Uani 1.00 d . . . C(26) C 0.1394(2) -0.0503(2) 0.1946(1) 0.0238(7) Uani 1.00 d . . . C(27) C 0.1271(2) 0.0509(3) 0.1713(2) 0.0347(9) Uani 1.00 d . . . C(28) C 0.0556(3) 0.0754(3) 0.1237(2) 0.0379(9) Uani 1.00 d . . . C(29) C -0.0049(2) -0.0018(3) 0.0983(2) 0.0380(9) Uani 1.00 d . . . C(30) C 0.0050(3) -0.1024(3) 0.1214(2) 0.0423(10) Uani 1.00 d . . . C(31) C 0.0769(2) -0.1272(3) 0.1690(2) 0.0350(9) Uani 1.00 d . . . C(32) C 0.2414(2) -0.2218(2) 0.2484(1) 0.0250(7) Uani 1.00 d . . . C(33) C 0.3012(2) -0.2819(2) 0.2139(1) 0.0301(8) Uani 1.00 d . . . C(34) C 0.2931(3) -0.3909(3) 0.2120(2) 0.0411(10) Uani 1.00 d . . . C(35) C 0.2248(3) -0.4394(3) 0.2448(2) 0.047(1) Uani 1.00 d . . . C(36) C 0.1626(3) -0.3811(3) 0.2784(2) 0.044(1) Uani 1.00 d . . . C(37) C 0.1713(2) -0.2725(3) 0.2802(2) 0.0333(8) Uani 1.00 d . . . C(38) C 0.3422(2) -0.0485(2) 0.1997(1) 0.0248(7) Uani 1.00 d . . . C(39) C 0.4332(2) -0.0209(3) 0.2263(2) 0.0304(8) Uani 1.00 d . . . C(40) C 0.5077(2) 0.0016(3) 0.1886(2) 0.0386(9) Uani 1.00 d . . . C(41) C 0.4904(3) -0.0031(3) 0.1233(2) 0.042(1) Uani 1.00 d . . . C(42) C 0.4010(3) -0.0313(3) 0.0960(2) 0.043(1) Uani 1.00 d . . . C(43) C 0.3274(2) -0.0542(3) 0.1339(2) 0.0351(9) Uani 1.00 d . . . H(1) H 0.2511 -0.2417 0.3882 0.0341 Uiso 1.00 calc . . . H(2) H 0.3147 0.0292 0.4870 0.0306 Uiso 1.00 calc . . . H(3) H 0.4627 -0.2708 0.3752 0.0531 Uiso 1.00 calc . . . H(4) H 0.4128 -0.2298 0.3115 0.0531 Uiso 1.00 calc . . . H(5) H 0.4997 -0.1693 0.3452 0.0531 Uiso 1.00 calc . . . H(6) H 0.1751 -0.2274 0.5747 0.0672 Uiso 1.00 calc . . . H(7) H 0.2456 -0.2696 0.5278 0.0672 Uiso 1.00 calc . . . H(8) H 0.2727 -0.1709 0.5684 0.0672 Uiso 1.00 calc . . . H(9) H 0.0440 -0.2190 0.4880 0.0567 Uiso 1.00 calc . . . H(10) H 0.0580 -0.1581 0.4260 0.0567 Uiso 1.00 calc . . . H(11) H 0.1140 -0.2617 0.4409 0.0567 Uiso 1.00 calc . . . H(12) H 0.1860 -0.0041 0.5464 0.0560 Uiso 1.00 calc . . . H(13) H 0.1031 0.0033 0.4923 0.0560 Uiso 1.00 calc . . . H(14) H 0.0887 -0.0608 0.5530 0.0560 Uiso 1.00 calc . . . H(15) H 0.4708 0.2631 0.4287 0.0438 Uiso 1.00 calc . . . H(16) H 0.5552 0.2022 0.4023 0.0438 Uiso 1.00 calc . . . H(17) H 0.4636 0.1501 0.3164 0.0345 Uiso 1.00 calc . . . H(18) H 0.4334 0.2661 0.3240 0.0345 Uiso 1.00 calc . . . H(19) H 0.2035 0.1471 0.4576 0.0383 Uiso 1.00 calc . . . H(20) H 0.1636 0.2692 0.5330 0.0466 Uiso 1.00 calc . . . H(21) H 0.1987 0.4453 0.5210 0.0505 Uiso 1.00 calc . . . H(22) H 0.2714 0.5020 0.4325 0.0509 Uiso 1.00 calc . . . H(23) H 0.3117 0.3810 0.3563 0.0402 Uiso 1.00 calc . . . H(24) H 0.3721 0.2096 0.2183 0.0378 Uiso 1.00 calc . . . H(25) H 0.3067 0.2999 0.1277 0.0485 Uiso 1.00 calc . . . H(26) H 0.1486 0.3611 0.1220 0.0478 Uiso 1.00 calc . . . H(27) H 0.0570 0.3400 0.2079 0.0442 Uiso 1.00 calc . . . H(28) H 0.1230 0.2570 0.2999 0.0356 Uiso 1.00 calc . . . H(29) H 0.1688 0.1048 0.1885 0.0416 Uiso 1.00 calc . . . H(30) H 0.0485 0.1453 0.1086 0.0454 Uiso 1.00 calc . . . H(31) H -0.0533 0.0141 0.0651 0.0456 Uiso 1.00 calc . . . H(32) H -0.0378 -0.1556 0.1045 0.0508 Uiso 1.00 calc . . . H(33) H 0.0834 -0.1972 0.1841 0.0420 Uiso 1.00 calc . . . H(34) H 0.3485 -0.2484 0.1913 0.0361 Uiso 1.00 calc . . . H(35) H 0.3344 -0.4312 0.1881 0.0493 Uiso 1.00 calc . . . H(36) H 0.2201 -0.5137 0.2445 0.0565 Uiso 1.00 calc . . . H(37) H 0.1143 -0.4149 0.3001 0.0523 Uiso 1.00 calc . . . H(38) H 0.1290 -0.2325 0.3035 0.0399 Uiso 1.00 calc . . . H(39) H 0.4451 -0.0172 0.2712 0.0365 Uiso 1.00 calc . . . H(40) H 0.5699 0.0200 0.2076 0.0463 Uiso 1.00 calc . . . H(41) H 0.5407 0.0133 0.0973 0.0503 Uiso 1.00 calc . . . H(42) H 0.3895 -0.0351 0.0511 0.0517 Uiso 1.00 calc . . . H(43) H 0.2657 -0.0742 0.1146 0.0421 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I(1) 0.01901(9) 0.0364(1) 0.0270(1) 0.00059(8) 0.00275(7) 0.00172(8) Ru(1) 0.0178(1) 0.0244(1) 0.0165(1) 0.00121(9) 0.00056(8) -0.00019(9) P(1) 0.0186(3) 0.0270(4) 0.0199(3) -0.0014(3) 0.0013(3) -0.0010(3) P(2) 0.0199(3) 0.0247(4) 0.0185(3) -0.0002(3) 0.0011(3) -0.0019(3) O(1) 0.025(1) 0.063(2) 0.042(1) 0.007(1) 0.007(1) 0.003(1) O(2) 0.027(1) 0.044(1) 0.028(1) -0.0074(10) -0.0006(9) 0.000(1) C(1) 0.021(1) 0.036(2) 0.021(1) 0.005(1) -0.004(1) 0.001(1) C(2) 0.033(2) 0.035(2) 0.021(1) 0.012(1) -0.003(1) 0.002(1) C(3) 0.034(2) 0.027(2) 0.023(1) 0.003(1) -0.004(1) 0.004(1) C(4) 0.026(1) 0.034(2) 0.019(1) 0.001(1) -0.001(1) 0.006(1) C(5) 0.024(1) 0.033(2) 0.019(1) 0.002(1) 0.000(1) 0.001(1) C(6) 0.041(2) 0.053(2) 0.038(2) 0.026(2) -0.002(2) -0.004(2) C(7) 0.033(2) 0.050(2) 0.024(2) -0.007(2) 0.002(1) 0.008(1) C(8) 0.048(2) 0.083(3) 0.036(2) 0.001(2) 0.002(2) 0.031(2) C(9) 0.039(2) 0.060(2) 0.042(2) -0.019(2) 0.001(2) 0.011(2) C(10) 0.033(2) 0.073(3) 0.037(2) -0.007(2) 0.018(2) -0.003(2) C(11) 0.022(1) 0.047(2) 0.025(2) 0.002(1) -0.004(1) 0.004(1) C(12) 0.026(2) 0.045(2) 0.037(2) -0.012(1) -0.003(1) 0.002(2) C(13) 0.021(1) 0.035(2) 0.031(2) -0.004(1) 0.004(1) 0.002(1) C(14) 0.024(1) 0.030(2) 0.024(1) 0.000(1) 0.001(1) -0.005(1) C(15) 0.029(2) 0.041(2) 0.025(2) 0.006(1) 0.001(1) 0.003(1) C(16) 0.043(2) 0.050(2) 0.023(2) 0.009(2) 0.003(1) -0.003(1) C(17) 0.040(2) 0.052(2) 0.034(2) 0.007(2) -0.003(1) -0.019(2) C(18) 0.043(2) 0.033(2) 0.051(2) -0.004(2) 0.001(2) -0.016(2) C(19) 0.034(2) 0.033(2) 0.034(2) -0.007(1) 0.007(1) -0.006(1) C(20) 0.027(1) 0.024(1) 0.023(1) -0.003(1) 0.000(1) 0.000(1) C(21) 0.029(2) 0.040(2) 0.026(2) -0.005(1) 0.005(1) 0.001(1) C(22) 0.048(2) 0.047(2) 0.027(2) -0.009(2) 0.006(1) 0.005(2) C(23) 0.055(2) 0.033(2) 0.030(2) -0.003(2) -0.007(2) 0.005(1) C(24) 0.039(2) 0.030(2) 0.040(2) 0.002(1) -0.007(1) 0.002(1) C(25) 0.028(2) 0.029(2) 0.032(2) 0.000(1) 0.002(1) 0.002(1) C(26) 0.021(1) 0.032(2) 0.018(1) 0.003(1) 0.001(1) -0.004(1) C(27) 0.034(2) 0.029(2) 0.038(2) -0.003(1) -0.008(1) -0.002(1) C(28) 0.038(2) 0.037(2) 0.037(2) 0.002(1) -0.008(1) 0.007(1) C(29) 0.029(2) 0.053(2) 0.030(2) -0.001(2) -0.006(1) 0.003(2) C(30) 0.038(2) 0.047(2) 0.040(2) -0.011(2) -0.012(2) -0.001(2) C(31) 0.035(2) 0.036(2) 0.033(2) -0.006(1) -0.005(1) 0.002(1) C(32) 0.027(1) 0.025(1) 0.023(1) 0.000(1) -0.003(1) -0.003(1) C(33) 0.037(2) 0.029(2) 0.025(2) 0.004(1) 0.001(1) -0.003(1) C(34) 0.057(2) 0.029(2) 0.037(2) 0.007(2) 0.001(2) -0.008(1) C(35) 0.068(3) 0.028(2) 0.043(2) -0.005(2) -0.005(2) -0.003(2) C(36) 0.054(2) 0.037(2) 0.040(2) -0.016(2) 0.002(2) 0.005(2) C(37) 0.034(2) 0.038(2) 0.028(2) -0.005(1) 0.003(1) -0.001(1) C(38) 0.025(1) 0.026(1) 0.024(1) 0.001(1) 0.003(1) -0.001(1) C(39) 0.027(1) 0.035(2) 0.029(2) -0.001(1) 0.001(1) -0.006(1) C(40) 0.025(2) 0.042(2) 0.049(2) -0.005(1) 0.010(1) -0.008(2) C(41) 0.038(2) 0.045(2) 0.046(2) 0.001(2) 0.022(2) 0.007(2) C(42) 0.042(2) 0.060(2) 0.029(2) 0.006(2) 0.010(1) 0.010(2) C(43) 0.031(2) 0.051(2) 0.023(2) 0.001(2) 0.002(1) 0.000(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 3sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00027|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6832 _refine_ls_number_parameters 442 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0282 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0349 _refine_ls_wR_factor_gt 0.0349 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.102 _refine_ls_shift/su_max 0.0030 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_min -0.54 _refine_diff_density_max 0.38 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I(1) Ru(1) 2.7315(4) 1_555 1_555 yes Ru(1) P(1) 2.3590(8) 1_555 1_555 yes Ru(1) P(2) 2.3493(7) 1_555 1_555 yes Ru(1) C(1) 2.171(3) 1_555 1_555 yes Ru(1) C(2) 2.238(3) 1_555 1_555 yes Ru(1) C(3) 2.275(3) 1_555 1_555 yes Ru(1) C(4) 2.330(3) 1_555 1_555 yes Ru(1) C(5) 2.227(3) 1_555 1_555 yes P(1) C(13) 1.875(3) 1_555 1_555 yes P(1) C(14) 1.843(3) 1_555 1_555 yes P(1) C(20) 1.832(3) 1_555 1_555 yes P(2) C(26) 1.858(3) 1_555 1_555 yes P(2) C(32) 1.831(3) 1_555 1_555 yes P(2) C(38) 1.841(3) 1_555 1_555 yes O(1) C(11) 1.208(4) 1_555 1_555 yes O(2) C(11) 1.363(4) 1_555 1_555 yes O(2) C(12) 1.446(4) 1_555 1_555 yes C(1) C(2) 1.425(4) 1_555 1_555 yes C(1) C(5) 1.444(4) 1_555 1_555 yes C(1) C(11) 1.453(4) 1_555 1_555 yes C(2) C(3) 1.427(4) 1_555 1_555 yes C(2) C(6) 1.498(4) 1_555 1_555 yes C(3) C(4) 1.423(4) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.414(4) 1_555 1_555 yes C(4) C(7) 1.516(4) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.950 1_555 1_555 no C(6) H(5) 0.950 1_555 1_555 no C(7) C(8) 1.537(5) 1_555 1_555 yes C(7) C(9) 1.530(5) 1_555 1_555 yes C(7) C(10) 1.522(5) 1_555 1_555 yes C(8) H(6) 0.950 1_555 1_555 no C(8) H(7) 0.950 1_555 1_555 no C(8) H(8) 0.950 1_555 1_555 no C(9) H(9) 0.950 1_555 1_555 no C(9) H(10) 0.950 1_555 1_555 no C(9) H(11) 0.950 1_555 1_555 no C(10) H(12) 0.950 1_555 1_555 no C(10) H(13) 0.950 1_555 1_555 no C(10) H(14) 0.950 1_555 1_555 no C(12) C(13) 1.522(4) 1_555 1_555 yes C(12) H(15) 0.950 1_555 1_555 no C(12) H(16) 0.950 1_555 1_555 no C(13) H(17) 0.950 1_555 1_555 no C(13) H(18) 0.950 1_555 1_555 no C(14) C(15) 1.385(4) 1_555 1_555 yes C(14) C(19) 1.393(4) 1_555 1_555 yes C(15) C(16) 1.388(4) 1_555 1_555 yes C(15) H(19) 0.950 1_555 1_555 no C(16) C(17) 1.372(5) 1_555 1_555 yes C(16) H(20) 0.950 1_555 1_555 no C(17) C(18) 1.372(5) 1_555 1_555 yes C(17) H(21) 0.950 1_555 1_555 no C(18) C(19) 1.390(5) 1_555 1_555 yes C(18) H(22) 0.950 1_555 1_555 no C(19) H(23) 0.950 1_555 1_555 no C(20) C(21) 1.389(4) 1_555 1_555 yes C(20) C(25) 1.397(4) 1_555 1_555 yes C(21) C(22) 1.401(4) 1_555 1_555 yes C(21) H(24) 0.950 1_555 1_555 no C(22) C(23) 1.375(5) 1_555 1_555 yes C(22) H(25) 0.950 1_555 1_555 no C(23) C(24) 1.378(5) 1_555 1_555 yes C(23) H(26) 0.950 1_555 1_555 no C(24) C(25) 1.386(4) 1_555 1_555 yes C(24) H(27) 0.950 1_555 1_555 no C(25) H(28) 0.950 1_555 1_555 no C(26) C(27) 1.386(4) 1_555 1_555 yes C(26) C(31) 1.388(4) 1_555 1_555 yes C(27) C(28) 1.386(4) 1_555 1_555 yes C(27) H(29) 0.950 1_555 1_555 no C(28) C(29) 1.372(5) 1_555 1_555 yes C(28) H(30) 0.950 1_555 1_555 no C(29) C(30) 1.375(5) 1_555 1_555 yes C(29) H(31) 0.950 1_555 1_555 no C(30) C(31) 1.390(4) 1_555 1_555 yes C(30) H(32) 0.950 1_555 1_555 no C(31) H(33) 0.950 1_555 1_555 no C(32) C(33) 1.384(4) 1_555 1_555 yes C(32) C(37) 1.393(4) 1_555 1_555 yes C(33) C(34) 1.395(4) 1_555 1_555 yes C(33) H(34) 0.950 1_555 1_555 no C(34) C(35) 1.373(6) 1_555 1_555 yes C(34) H(35) 0.950 1_555 1_555 no C(35) C(36) 1.384(6) 1_555 1_555 yes C(35) H(36) 0.950 1_555 1_555 no C(36) C(37) 1.390(5) 1_555 1_555 yes C(36) H(37) 0.950 1_555 1_555 no C(37) H(38) 0.950 1_555 1_555 no C(38) C(39) 1.382(4) 1_555 1_555 yes C(38) C(43) 1.391(4) 1_555 1_555 yes C(39) C(40) 1.393(4) 1_555 1_555 yes C(39) H(39) 0.950 1_555 1_555 no C(40) C(41) 1.382(5) 1_555 1_555 yes C(40) H(40) 0.950 1_555 1_555 no C(41) C(42) 1.370(5) 1_555 1_555 yes C(41) H(41) 0.950 1_555 1_555 no C(42) C(43) 1.388(5) 1_555 1_555 yes C(42) H(42) 0.950 1_555 1_555 no C(43) H(43) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I(1) Ru(1) P(1) 87.22(2) 1_555 1_555 1_555 yes I(1) Ru(1) P(2) 87.12(2) 1_555 1_555 1_555 yes I(1) Ru(1) C(1) 147.55(8) 1_555 1_555 1_555 yes I(1) Ru(1) C(2) 146.04(9) 1_555 1_555 1_555 yes I(1) Ru(1) C(3) 109.35(8) 1_555 1_555 1_555 yes I(1) Ru(1) C(4) 92.53(7) 1_555 1_555 1_555 yes I(1) Ru(1) C(5) 109.28(8) 1_555 1_555 1_555 yes P(1) Ru(1) P(2) 99.59(3) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 95.00(9) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 125.75(9) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 156.16(8) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 130.00(8) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 97.77(8) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 124.10(8) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 94.09(8) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 98.28(8) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 130.36(8) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 156.63(8) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.7(1) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 61.8(1) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 61.6(1) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.3(1) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 36.9(1) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 61.3(1) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.9(1) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 36.0(1) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 61.1(1) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 36.1(1) 1_555 1_555 1_555 yes Ru(1) P(1) C(13) 118.5(1) 1_555 1_555 1_555 yes Ru(1) P(1) C(14) 117.1(1) 1_555 1_555 1_555 yes Ru(1) P(1) C(20) 121.23(10) 1_555 1_555 1_555 yes C(13) P(1) C(14) 98.5(1) 1_555 1_555 1_555 yes C(13) P(1) C(20) 98.5(1) 1_555 1_555 1_555 yes C(14) P(1) C(20) 98.6(1) 1_555 1_555 1_555 yes Ru(1) P(2) C(26) 125.77(9) 1_555 1_555 1_555 yes Ru(1) P(2) C(32) 110.05(10) 1_555 1_555 1_555 yes Ru(1) P(2) C(38) 117.89(10) 1_555 1_555 1_555 yes C(26) P(2) C(32) 98.4(1) 1_555 1_555 1_555 yes C(26) P(2) C(38) 98.8(1) 1_555 1_555 1_555 yes C(32) P(2) C(38) 102.1(1) 1_555 1_555 1_555 yes C(11) O(2) C(12) 113.6(2) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 73.7(2) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 73.0(2) 1_555 1_555 1_555 yes Ru(1) C(1) C(11) 117.1(2) 1_555 1_555 1_555 yes C(2) C(1) C(5) 108.7(3) 1_555 1_555 1_555 yes C(2) C(1) C(11) 126.5(3) 1_555 1_555 1_555 yes C(5) C(1) C(11) 124.7(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 68.6(2) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 73.0(2) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 133.2(2) 1_555 1_555 1_555 yes C(1) C(2) C(3) 106.4(3) 1_555 1_555 1_555 yes C(1) C(2) C(6) 127.1(3) 1_555 1_555 1_555 yes C(3) C(2) C(6) 125.2(3) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 70.2(2) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 74.1(2) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 122.1 1_555 1_555 1_555 no C(2) C(3) C(4) 109.6(3) 1_555 1_555 1_555 yes C(2) C(3) H(1) 125.2 1_555 1_555 1_555 no C(4) C(3) H(1) 125.2 1_555 1_555 1_555 no Ru(1) C(4) C(3) 69.9(2) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 68.0(2) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 137.2(2) 1_555 1_555 1_555 yes C(3) C(4) C(5) 107.6(3) 1_555 1_555 1_555 yes C(3) C(4) C(7) 124.7(3) 1_555 1_555 1_555 yes C(5) C(4) C(7) 126.4(3) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 68.7(2) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 75.9(2) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 120.9 1_555 1_555 1_555 no C(1) C(5) C(4) 107.6(3) 1_555 1_555 1_555 yes C(1) C(5) H(2) 126.2 1_555 1_555 1_555 no C(4) C(5) H(2) 126.2 1_555 1_555 1_555 no C(2) C(6) H(3) 109.5 1_555 1_555 1_555 no C(2) C(6) H(4) 109.5 1_555 1_555 1_555 no C(2) C(6) H(5) 109.5 1_555 1_555 1_555 no H(3) C(6) H(4) 109.5 1_555 1_555 1_555 no H(3) C(6) H(5) 109.5 1_555 1_555 1_555 no H(4) C(6) H(5) 109.5 1_555 1_555 1_555 no C(4) C(7) C(8) 104.5(3) 1_555 1_555 1_555 yes C(4) C(7) C(9) 113.0(3) 1_555 1_555 1_555 yes C(4) C(7) C(10) 112.3(3) 1_555 1_555 1_555 yes C(8) C(7) C(9) 108.2(3) 1_555 1_555 1_555 yes C(8) C(7) C(10) 108.2(3) 1_555 1_555 1_555 yes C(9) C(7) C(10) 110.4(3) 1_555 1_555 1_555 yes C(7) C(8) H(6) 109.5 1_555 1_555 1_555 no C(7) C(8) H(7) 109.5 1_555 1_555 1_555 no C(7) C(8) H(8) 109.5 1_555 1_555 1_555 no H(6) C(8) H(7) 109.5 1_555 1_555 1_555 no H(6) C(8) H(8) 109.5 1_555 1_555 1_555 no H(7) C(8) H(8) 109.5 1_555 1_555 1_555 no C(7) C(9) H(9) 109.5 1_555 1_555 1_555 no C(7) C(9) H(10) 109.5 1_555 1_555 1_555 no C(7) C(9) H(11) 109.5 1_555 1_555 1_555 no H(9) C(9) H(10) 109.5 1_555 1_555 1_555 no H(9) C(9) H(11) 109.5 1_555 1_555 1_555 no H(10) C(9) H(11) 109.5 1_555 1_555 1_555 no C(7) C(10) H(12) 109.5 1_555 1_555 1_555 no C(7) C(10) H(13) 109.5 1_555 1_555 1_555 no C(7) C(10) H(14) 109.5 1_555 1_555 1_555 no H(12) C(10) H(13) 109.5 1_555 1_555 1_555 no H(12) C(10) H(14) 109.5 1_555 1_555 1_555 no H(13) C(10) H(14) 109.5 1_555 1_555 1_555 no O(1) C(11) O(2) 122.9(3) 1_555 1_555 1_555 yes O(1) C(11) C(1) 127.0(3) 1_555 1_555 1_555 yes O(2) C(11) C(1) 110.1(3) 1_555 1_555 1_555 yes O(2) C(12) C(13) 110.6(3) 1_555 1_555 1_555 yes O(2) C(12) H(15) 109.2 1_555 1_555 1_555 no O(2) C(12) H(16) 109.2 1_555 1_555 1_555 no C(13) C(12) H(15) 109.2 1_555 1_555 1_555 no C(13) C(12) H(16) 109.2 1_555 1_555 1_555 no H(15) C(12) H(16) 109.5 1_555 1_555 1_555 no P(1) C(13) C(12) 115.4(2) 1_555 1_555 1_555 yes P(1) C(13) H(17) 108.0 1_555 1_555 1_555 no P(1) C(13) H(18) 108.0 1_555 1_555 1_555 no C(12) C(13) H(17) 108.0 1_555 1_555 1_555 no C(12) C(13) H(18) 108.0 1_555 1_555 1_555 no H(17) C(13) H(18) 109.5 1_555 1_555 1_555 no P(1) C(14) C(15) 121.9(2) 1_555 1_555 1_555 yes P(1) C(14) C(19) 119.6(2) 1_555 1_555 1_555 yes C(15) C(14) C(19) 118.6(3) 1_555 1_555 1_555 yes C(14) C(15) C(16) 120.3(3) 1_555 1_555 1_555 yes C(14) C(15) H(19) 119.9 1_555 1_555 1_555 no C(16) C(15) H(19) 119.9 1_555 1_555 1_555 no C(15) C(16) C(17) 120.6(3) 1_555 1_555 1_555 yes C(15) C(16) H(20) 119.7 1_555 1_555 1_555 no C(17) C(16) H(20) 119.7 1_555 1_555 1_555 no C(16) C(17) C(18) 120.1(3) 1_555 1_555 1_555 yes C(16) C(17) H(21) 120.0 1_555 1_555 1_555 no C(18) C(17) H(21) 120.0 1_555 1_555 1_555 no C(17) C(18) C(19) 119.9(3) 1_555 1_555 1_555 yes C(17) C(18) H(22) 120.1 1_555 1_555 1_555 no C(19) C(18) H(22) 120.1 1_555 1_555 1_555 no C(14) C(19) C(18) 120.7(3) 1_555 1_555 1_555 yes C(14) C(19) H(23) 119.7 1_555 1_555 1_555 no C(18) C(19) H(23) 119.7 1_555 1_555 1_555 no P(1) C(20) C(21) 122.4(2) 1_555 1_555 1_555 yes P(1) C(20) C(25) 119.0(2) 1_555 1_555 1_555 yes C(21) C(20) C(25) 118.6(3) 1_555 1_555 1_555 yes C(20) C(21) C(22) 120.3(3) 1_555 1_555 1_555 yes C(20) C(21) H(24) 119.8 1_555 1_555 1_555 no C(22) C(21) H(24) 119.8 1_555 1_555 1_555 no C(21) C(22) C(23) 120.0(3) 1_555 1_555 1_555 yes C(21) C(22) H(25) 120.0 1_555 1_555 1_555 no C(23) C(22) H(25) 120.0 1_555 1_555 1_555 no C(22) C(23) C(24) 120.2(3) 1_555 1_555 1_555 yes C(22) C(23) H(26) 119.9 1_555 1_555 1_555 no C(24) C(23) H(26) 119.9 1_555 1_555 1_555 no C(23) C(24) C(25) 120.2(3) 1_555 1_555 1_555 yes C(23) C(24) H(27) 119.9 1_555 1_555 1_555 no C(25) C(24) H(27) 119.9 1_555 1_555 1_555 no C(20) C(25) C(24) 120.7(3) 1_555 1_555 1_555 yes C(20) C(25) H(28) 119.7 1_555 1_555 1_555 no C(24) C(25) H(28) 119.7 1_555 1_555 1_555 no P(2) C(26) C(27) 118.4(2) 1_555 1_555 1_555 yes P(2) C(26) C(31) 123.4(2) 1_555 1_555 1_555 yes C(27) C(26) C(31) 117.9(3) 1_555 1_555 1_555 yes C(26) C(27) C(28) 121.7(3) 1_555 1_555 1_555 yes C(26) C(27) H(29) 119.2 1_555 1_555 1_555 no C(28) C(27) H(29) 119.2 1_555 1_555 1_555 no C(27) C(28) C(29) 119.8(3) 1_555 1_555 1_555 yes C(27) C(28) H(30) 120.1 1_555 1_555 1_555 no C(29) C(28) H(30) 120.1 1_555 1_555 1_555 no C(28) C(29) C(30) 119.5(3) 1_555 1_555 1_555 yes C(28) C(29) H(31) 120.2 1_555 1_555 1_555 no C(30) C(29) H(31) 120.2 1_555 1_555 1_555 no C(29) C(30) C(31) 120.8(3) 1_555 1_555 1_555 yes C(29) C(30) H(32) 119.6 1_555 1_555 1_555 no C(31) C(30) H(32) 119.6 1_555 1_555 1_555 no C(26) C(31) C(30) 120.4(3) 1_555 1_555 1_555 yes C(26) C(31) H(33) 119.8 1_555 1_555 1_555 no C(30) C(31) H(33) 119.8 1_555 1_555 1_555 no P(2) C(32) C(33) 123.5(2) 1_555 1_555 1_555 yes P(2) C(32) C(37) 118.1(2) 1_555 1_555 1_555 yes C(33) C(32) C(37) 118.4(3) 1_555 1_555 1_555 yes C(32) C(33) C(34) 121.2(3) 1_555 1_555 1_555 yes C(32) C(33) H(34) 119.4 1_555 1_555 1_555 no C(34) C(33) H(34) 119.4 1_555 1_555 1_555 no C(33) C(34) C(35) 119.5(3) 1_555 1_555 1_555 yes C(33) C(34) H(35) 120.3 1_555 1_555 1_555 no C(35) C(34) H(35) 120.3 1_555 1_555 1_555 no C(34) C(35) C(36) 120.6(3) 1_555 1_555 1_555 yes C(34) C(35) H(36) 119.7 1_555 1_555 1_555 no C(36) C(35) H(36) 119.7 1_555 1_555 1_555 no C(35) C(36) C(37) 119.5(3) 1_555 1_555 1_555 yes C(35) C(36) H(37) 120.2 1_555 1_555 1_555 no C(37) C(36) H(37) 120.2 1_555 1_555 1_555 no C(32) C(37) C(36) 120.8(3) 1_555 1_555 1_555 yes C(32) C(37) H(38) 119.6 1_555 1_555 1_555 no C(36) C(37) H(38) 119.6 1_555 1_555 1_555 no P(2) C(38) C(39) 119.7(2) 1_555 1_555 1_555 yes P(2) C(38) C(43) 122.3(2) 1_555 1_555 1_555 yes C(39) C(38) C(43) 118.0(3) 1_555 1_555 1_555 yes C(38) C(39) C(40) 121.2(3) 1_555 1_555 1_555 yes C(38) C(39) H(39) 119.4 1_555 1_555 1_555 no C(40) C(39) H(39) 119.4 1_555 1_555 1_555 no C(39) C(40) C(41) 119.6(3) 1_555 1_555 1_555 yes C(39) C(40) H(40) 120.2 1_555 1_555 1_555 no C(41) C(40) H(40) 120.2 1_555 1_555 1_555 no C(40) C(41) C(42) 120.2(3) 1_555 1_555 1_555 yes C(40) C(41) H(41) 119.9 1_555 1_555 1_555 no C(42) C(41) H(41) 119.9 1_555 1_555 1_555 no C(41) C(42) C(43) 119.9(3) 1_555 1_555 1_555 yes C(41) C(42) H(42) 120.0 1_555 1_555 1_555 no C(43) C(42) H(42) 120.0 1_555 1_555 1_555 no C(38) C(43) C(42) 121.2(3) 1_555 1_555 1_555 yes C(38) C(43) H(43) 119.4 1_555 1_555 1_555 no C(42) C(43) H(43) 119.4 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag I(1) Ru(1) P(1) C(13) 179.8(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(14) 61.9(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(20) -58.5(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(26) 12.5(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(32) -104.6(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) C(38) 138.9(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(2) 119.5(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(5) 3.5(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(11) -117.3(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(1) -123.3(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(3) -7.4(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(6) 115.2(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(2) 175.6(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(4) -66.2(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(3) 120.3(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(5) -120.1(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(7) 0.4(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(1) -178.0(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(4) 66.4(2) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(13) C(12) -74.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(14) C(15) 1.5(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(14) C(19) -180.0(2) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(20) C(21) -96.1(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(20) C(25) 82.6(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(26) C(27) 71.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(26) C(31) -115.3(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(32) C(33) -125.4(2) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(32) C(37) 57.4(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(38) C(39) 17.6(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(38) C(43) -163.5(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -63.7(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 128.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 66.6(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(11) O(1) -97.5(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(11) O(2) 78.9(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 65.1(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(11) -111.9(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -64.1(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 60.8(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -131.3(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -57.7(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 134.1(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 61.6(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -61.8(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(8) 177.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(9) 59.9(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(10) -65.7(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -65.6(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(11) 111.5(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 58.9(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -133.2(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(26) -74.2(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(32) 168.8(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(38) 52.2(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -147.8(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 96.2(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(11) -24.6(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 40.9(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 156.7(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -80.6(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -52.5(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 65.8(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -151.3(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -31.6(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 88.9(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -88.2(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 156.1(2) 1_555 1_555 1_555 1_555 yes P(1) C(13) C(12) O(2) 42.6(4) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(15) C(16) 177.0(2) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(19) C(18) -177.0(3) 1_555 1_555 1_555 1_555 yes P(1) C(20) C(21) C(22) 179.9(3) 1_555 1_555 1_555 1_555 yes P(1) C(20) C(25) C(24) -178.5(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(13) -93.6(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(14) 148.6(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(20) 28.1(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) -42.7(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -158.6(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(11) 80.5(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) 145.8(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -98.4(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) 24.3(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 85.8(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -156.0(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 31.9(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) 151.6(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(7) -88.0(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 49.5(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) -66.1(3) 1_555 1_555 1_555 1_555 yes P(2) C(26) C(27) C(28) 172.9(3) 1_555 1_555 1_555 1_555 yes P(2) C(26) C(31) C(30) -172.8(3) 1_555 1_555 1_555 1_555 yes P(2) C(32) C(33) C(34) -178.5(3) 1_555 1_555 1_555 1_555 yes P(2) C(32) C(37) C(36) 178.5(3) 1_555 1_555 1_555 1_555 yes P(2) C(38) C(39) C(40) 179.6(3) 1_555 1_555 1_555 1_555 yes P(2) C(38) C(43) C(42) -180.0(3) 1_555 1_555 1_555 1_555 yes O(1) C(11) O(2) C(12) 42.4(4) 1_555 1_555 1_555 1_555 yes O(1) C(11) C(1) C(2) -8.3(5) 1_555 1_555 1_555 1_555 yes O(1) C(11) C(1) C(5) 175.1(3) 1_555 1_555 1_555 1_555 yes O(2) C(11) C(1) C(2) 168.1(3) 1_555 1_555 1_555 1_555 yes O(2) C(11) C(1) C(5) -8.5(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(13) 32.2(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(14) -85.6(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(20) 153.9(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(26) -177.0(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(32) 66.0(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(38) -50.5(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 115.9(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -121.5(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -38.6(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 79.6(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -80.2(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 39.5(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 159.9(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -115.6(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -115.9(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -79.7(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -38.7(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -3.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 38.1(2) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 80.0(2) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 115.6(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -3.0(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 164.9(3) 1_555 1_555 1_555 1_555 yes C(1) C(11) O(2) C(12) -134.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(13) 8.6(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(14) -109.3(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(20) 130.3(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(26) 158.5(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(32) 41.4(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(38) -75.1(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -116.0(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(11) 123.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 118.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -37.1(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 82.6(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -156.9(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -77.5(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 37.8(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 78.9(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 116.0(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) 1.0(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -118.2(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -82.5(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 3.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -164.3(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(13) 44.4(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(14) -73.4(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(20) 166.2(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(26) 121.6(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(32) 4.6(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(38) -111.9(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -78.2(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(11) 161.0(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 122.7(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 119.7(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -119.9(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -35.6(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 36.2(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 77.1(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 1.4(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(11) -175.7(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -119.7(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(8) 79.6(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(9) -37.8(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(10) -163.4(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(13) 88.8(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(14) -29.0(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(20) -149.5(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(26) 103.4(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(32) -13.7(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(38) -130.2(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -37.1(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(11) -158.0(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 158.8(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 35.7(2) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 164.6(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(11) 178.1(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(13) 70.7(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(14) -47.1(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(20) -167.6(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(26) 148.3(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(32) 31.3(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(38) -85.2(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(11) -120.8(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -160.2(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 120.4(4) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) -166.2(3) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(8) -86.4(4) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(9) 156.3(3) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(10) 30.7(4) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(11) 16.8(5) 1_555 1_555 1_555 1_555 yes C(11) O(2) C(12) C(13) 54.0(3) 1_555 1_555 1_555 1_555 yes C(12) C(13) P(1) C(14) 53.1(3) 1_555 1_555 1_555 1_555 yes C(12) C(13) P(1) C(20) 153.1(3) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(14) C(15) -126.8(3) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(14) C(19) 51.8(3) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(20) C(21) 34.8(3) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(20) C(25) -146.5(3) 1_555 1_555 1_555 1_555 yes C(14) P(1) C(20) C(21) 134.8(3) 1_555 1_555 1_555 1_555 yes C(14) P(1) C(20) C(25) -46.5(3) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 0.4(5) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(18) C(17) -0.5(5) 1_555 1_555 1_555 1_555 yes C(15) C(14) P(1) C(20) 133.3(3) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(19) C(18) 1.6(5) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 0.8(5) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(14) C(19) -1.6(5) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -0.7(6) 1_555 1_555 1_555 1_555 yes C(19) C(14) P(1) C(20) -48.2(3) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) -2.1(5) 1_555 1_555 1_555 1_555 yes C(20) C(25) C(24) C(23) -0.9(5) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(25) C(24) 0.3(5) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 1.4(6) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(20) C(25) 1.2(5) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) 0.0(5) 1_555 1_555 1_555 1_555 yes C(26) P(2) C(32) C(33) 101.6(3) 1_555 1_555 1_555 1_555 yes C(26) P(2) C(32) C(37) -75.7(3) 1_555 1_555 1_555 1_555 yes C(26) P(2) C(38) C(39) 156.3(3) 1_555 1_555 1_555 1_555 yes C(26) P(2) C(38) C(43) -24.8(3) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) -0.2(6) 1_555 1_555 1_555 1_555 yes C(26) C(31) C(30) C(29) 0.7(6) 1_555 1_555 1_555 1_555 yes C(27) C(26) P(2) C(32) -166.1(3) 1_555 1_555 1_555 1_555 yes C(27) C(26) P(2) C(38) -62.3(3) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(31) C(30) 0.3(5) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) 1.2(6) 1_555 1_555 1_555 1_555 yes C(28) C(27) C(26) C(31) -0.6(5) 1_555 1_555 1_555 1_555 yes C(28) C(29) C(30) C(31) -1.5(6) 1_555 1_555 1_555 1_555 yes C(31) C(26) P(2) C(32) 7.0(3) 1_555 1_555 1_555 1_555 yes C(31) C(26) P(2) C(38) 110.7(3) 1_555 1_555 1_555 1_555 yes C(32) P(2) C(38) C(39) -103.1(3) 1_555 1_555 1_555 1_555 yes C(32) P(2) C(38) C(43) 75.8(3) 1_555 1_555 1_555 1_555 yes C(32) C(33) C(34) C(35) -0.1(5) 1_555 1_555 1_555 1_555 yes C(32) C(37) C(36) C(35) 0.4(6) 1_555 1_555 1_555 1_555 yes C(33) C(32) P(2) C(38) 0.7(3) 1_555 1_555 1_555 1_555 yes C(33) C(32) C(37) C(36) 1.1(5) 1_555 1_555 1_555 1_555 yes C(33) C(34) C(35) C(36) 1.6(6) 1_555 1_555 1_555 1_555 yes C(34) C(33) C(32) C(37) -1.2(5) 1_555 1_555 1_555 1_555 yes C(34) C(35) C(36) C(37) -1.8(6) 1_555 1_555 1_555 1_555 yes C(37) C(32) P(2) C(38) -176.6(2) 1_555 1_555 1_555 1_555 yes C(38) C(39) C(40) C(41) 0.4(5) 1_555 1_555 1_555 1_555 yes C(38) C(43) C(42) C(41) 0.5(6) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(43) C(42) -1.1(5) 1_555 1_555 1_555 1_555 yes C(39) C(40) C(41) C(42) -1.0(6) 1_555 1_555 1_555 1_555 yes C(40) C(39) C(38) C(43) 0.7(5) 1_555 1_555 1_555 1_555 yes C(40) C(41) C(42) C(43) 0.6(6) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #===END data_(C5H2Me2CO2CH2CH2PPh2)Ru(P(OPh)3)I_complex_2g-II _database_code_depnum_ccdc_archive 'CCDC 200482' #------------------------------------------------------------------------------ _audit_creation_date 'Fri Nov 7 04:15:05 2003' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction teXsan _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement teXsan _computing_publication_material teXsan _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 887.65 _chemical_formula_analytical ? _chemical_formula_sum 'C40 H37 I O5 P2 Ru ' _chemical_formula_moiety 'C40 H37 I O5 P2 Ru ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 11.63(1) _cell_length_b 9.681(3) _cell_length_c 32.306(7) _cell_angle_alpha 90 _cell_angle_beta 92.49(5) _cell_angle_gamma 90 _cell_volume 3633(2) _cell_formula_units_Z 4 _cell_measurement_temperature 203.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 17.2 _cell_measurement_theta_max 17.5 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.380 _exptl_crystal_size_min 0.030 _exptl_crystal_density_diffrn 1.623 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1776.00 _exptl_absorpt_coefficient_mu 1.414 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.750 _exptl_absorpt_correction_T_max 0.992 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 203.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.33 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 1 -7 2 1 -3 2 1 -1 _diffrn_reflns_number 8748 _reflns_number_total 8473 _reflns_number_gt 7458 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_av_sigmaI/netI 0.028 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 2.52 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.08180 _diffrn_orient_matrix_UB_12 0.00025 _diffrn_orient_matrix_UB_13 0.01092 _diffrn_orient_matrix_UB_21 -0.02472 _diffrn_orient_matrix_UB_22 0.04053 _diffrn_orient_matrix_UB_23 0.02665 _diffrn_orient_matrix_UB_31 -0.01035 _diffrn_orient_matrix_UB_32 -0.09501 _diffrn_orient_matrix_UB_33 0.01142 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; I I -0.474 1.812 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I(1) I -0.03336(2) 0.00177(2) -0.070703(6) 0.03113(6) Uani 1.00 d . . . Ru(1) Ru -0.02481(2) -0.25870(2) -0.100253(6) 0.02189(6) Uani 1.00 d . . . P(1) P -0.00963(6) -0.17151(7) -0.16734(2) 0.0245(2) Uani 1.00 d . . . P(2) P -0.21421(6) -0.27293(7) -0.10750(2) 0.0250(2) Uani 1.00 d . . . O(1) O 0.0058(2) -0.5925(2) -0.16354(8) 0.0522(7) Uani 1.00 d . . . O(2) O 0.1368(2) -0.4277(2) -0.17425(6) 0.0374(6) Uani 1.00 d . . . O(3) O -0.2931(2) -0.1400(2) -0.11864(6) 0.0325(5) Uani 1.00 d . . . O(4) O -0.2884(2) -0.3473(2) -0.07230(6) 0.0346(5) Uani 1.00 d . . . O(5) O -0.2558(2) -0.3716(2) -0.14570(6) 0.0302(5) Uani 1.00 d . . . C(1) C 0.0727(2) -0.4467(3) -0.10786(9) 0.0305(7) Uani 1.00 d . . . C(2) C -0.0064(3) -0.4739(3) -0.07632(9) 0.0311(7) Uani 1.00 d . . . C(3) C 0.0234(3) -0.3819(3) -0.04264(9) 0.0320(7) Uani 1.00 d . . . C(4) C 0.1231(3) -0.3055(3) -0.05264(9) 0.0337(7) Uani 1.00 d . . . C(5) C 0.1526(2) -0.3419(3) -0.09296(9) 0.0310(7) Uani 1.00 d . . . C(6) C -0.0936(3) -0.5876(3) -0.0756(1) 0.0403(8) Uani 1.00 d . . . C(7) C 0.1864(3) -0.2077(4) -0.0243(1) 0.0460(9) Uani 1.00 d . . . C(8) C 0.0666(3) -0.5012(3) -0.1504(1) 0.0370(8) Uani 1.00 d . . . C(9) C 0.0846(3) -0.3924(4) -0.21418(9) 0.0392(8) Uani 1.00 d . . . C(10) C -0.0214(3) -0.3035(3) -0.20903(8) 0.0320(7) Uani 1.00 d . . . C(11) C 0.1259(2) -0.0839(3) -0.17910(9) 0.0307(7) Uani 1.00 d . . . C(12) C 0.2031(3) -0.0395(4) -0.14795(10) 0.0384(8) Uani 1.00 d . . . C(13) C 0.3054(3) 0.0249(4) -0.1573(1) 0.055(1) Uani 1.00 d . . . C(14) C 0.3315(3) 0.0453(5) -0.1984(1) 0.055(1) Uani 1.00 d . . . C(15) C 0.2561(3) 0.0020(4) -0.2296(1) 0.050(1) Uani 1.00 d . . . C(16) C 0.1524(3) -0.0615(4) -0.2206(1) 0.0399(8) Uani 1.00 d . . . C(17) C -0.1188(2) -0.0473(3) -0.18617(8) 0.0274(7) Uani 1.00 d . . . C(18) C -0.1056(3) 0.0933(3) -0.17780(9) 0.0329(7) Uani 1.00 d . . . C(19) C -0.1920(3) 0.1857(3) -0.18883(9) 0.0381(8) Uani 1.00 d . . . C(20) C -0.2934(3) 0.1409(4) -0.2085(1) 0.0412(9) Uani 1.00 d . . . C(21) C -0.3073(3) 0.0015(3) -0.2177(1) 0.0404(9) Uani 1.00 d . . . C(22) C -0.2209(3) -0.0917(3) -0.20647(8) 0.0329(7) Uani 1.00 d . . . C(23) C -0.3645(3) -0.0614(4) -0.09455(9) 0.0370(8) Uani 1.00 d . . . C(24) C -0.3381(3) 0.0791(4) -0.0913(1) 0.052(1) Uani 1.00 d . . . C(25) C -0.4032(5) 0.1646(5) -0.0685(1) 0.071(1) Uani 1.00 d . . . C(26) C -0.4939(5) 0.1160(6) -0.0493(1) 0.072(2) Uani 1.00 d . . . C(27) C -0.5255(4) -0.0198(7) -0.0522(1) 0.077(2) Uani 1.00 d . . . C(28) C -0.4583(3) -0.1164(5) -0.0768(1) 0.058(1) Uani 1.00 d . . . C(29) C -0.2820(2) -0.3427(3) -0.02952(9) 0.0300(7) Uani 1.00 d . . . C(30) C -0.2248(3) -0.2422(3) -0.00633(10) 0.0382(8) Uani 1.00 d . . . C(31) C -0.2229(3) -0.2498(4) 0.0364(1) 0.0432(9) Uani 1.00 d . . . C(32) C -0.2795(3) -0.3538(4) 0.05592(9) 0.0441(9) Uani 1.00 d . . . C(33) C -0.3395(3) -0.4508(4) 0.0327(1) 0.0435(9) Uani 1.00 d . . . C(34) C -0.3412(3) -0.4477(3) -0.0101(1) 0.0367(8) Uani 1.00 d . . . C(35) C -0.3699(2) -0.4174(3) -0.15288(9) 0.0309(7) Uani 1.00 d . . . C(36) C -0.4532(3) -0.3306(4) -0.1699(1) 0.0464(9) Uani 1.00 d . . . C(37) C -0.5642(3) -0.3848(5) -0.1778(1) 0.058(1) Uani 1.00 d . . . C(38) C -0.5888(3) -0.5189(5) -0.1693(1) 0.055(1) Uani 1.00 d . . . C(39) C -0.5042(3) -0.6037(4) -0.1525(1) 0.054(1) Uani 1.00 d . . . C(40) C -0.3933(3) -0.5532(4) -0.1442(1) 0.0413(9) Uani 1.00 d . . . H(1) H -0.0168 -0.3735 -0.0178 0.0384 Uiso 1.00 calc . . . H(2) H 0.2141 -0.3043 -0.1078 0.0372 Uiso 1.00 calc . . . H(3) H -0.1670 -0.5497 -0.0706 0.0484 Uiso 1.00 calc . . . H(4) H -0.0967 -0.6339 -0.1016 0.0484 Uiso 1.00 calc . . . H(5) H -0.0723 -0.6513 -0.0543 0.0484 Uiso 1.00 calc . . . H(6) H 0.2141 -0.2558 -0.0002 0.0552 Uiso 1.00 calc . . . H(7) H 0.2495 -0.1692 -0.0380 0.0552 Uiso 1.00 calc . . . H(8) H 0.1361 -0.1359 -0.0165 0.0552 Uiso 1.00 calc . . . H(9) H 0.1385 -0.3429 -0.2297 0.0470 Uiso 1.00 calc . . . H(10) H 0.0629 -0.4747 -0.2285 0.0470 Uiso 1.00 calc . . . H(11) H -0.0837 -0.3630 -0.2032 0.0384 Uiso 1.00 calc . . . H(12) H -0.0377 -0.2569 -0.2345 0.0384 Uiso 1.00 calc . . . H(13) H 0.1856 -0.0534 -0.1198 0.0460 Uiso 1.00 calc . . . H(14) H 0.3574 0.0550 -0.1356 0.0658 Uiso 1.00 calc . . . H(15) H 0.4015 0.0892 -0.2050 0.0659 Uiso 1.00 calc . . . H(16) H 0.2748 0.0154 -0.2577 0.0605 Uiso 1.00 calc . . . H(17) H 0.1000 -0.0894 -0.2424 0.0478 Uiso 1.00 calc . . . H(18) H -0.0365 0.1258 -0.1644 0.0395 Uiso 1.00 calc . . . H(19) H -0.1817 0.2811 -0.1829 0.0457 Uiso 1.00 calc . . . H(20) H -0.3530 0.2049 -0.2156 0.0494 Uiso 1.00 calc . . . H(21) H -0.3760 -0.0299 -0.2316 0.0484 Uiso 1.00 calc . . . H(22) H -0.2312 -0.1870 -0.2127 0.0395 Uiso 1.00 calc . . . H(23) H -0.2742 0.1152 -0.1051 0.0624 Uiso 1.00 calc . . . H(24) H -0.3839 0.2597 -0.0662 0.0854 Uiso 1.00 calc . . . H(25) H -0.5377 0.1772 -0.0332 0.0863 Uiso 1.00 calc . . . H(26) H -0.5909 -0.0518 -0.0384 0.0922 Uiso 1.00 calc . . . H(27) H -0.4789 -0.2108 -0.0800 0.0696 Uiso 1.00 calc . . . H(28) H -0.1872 -0.1684 -0.0196 0.0458 Uiso 1.00 calc . . . H(29) H -0.1819 -0.1823 0.0525 0.0518 Uiso 1.00 calc . . . H(30) H -0.2773 -0.3587 0.0853 0.0530 Uiso 1.00 calc . . . H(31) H -0.3806 -0.5212 0.0463 0.0522 Uiso 1.00 calc . . . H(32) H -0.3819 -0.5159 -0.0259 0.0440 Uiso 1.00 calc . . . H(33) H -0.4362 -0.2370 -0.1760 0.0557 Uiso 1.00 calc . . . H(34) H -0.6231 -0.3266 -0.1894 0.0692 Uiso 1.00 calc . . . H(35) H -0.6643 -0.5538 -0.1749 0.0664 Uiso 1.00 calc . . . H(36) H -0.5215 -0.6973 -0.1466 0.0651 Uiso 1.00 calc . . . H(37) H -0.3348 -0.6118 -0.1326 0.0496 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I(1) 0.0425(1) 0.0221(1) 0.0286(1) -0.00122(7) -0.00043(8) -0.00396(6) Ru(1) 0.0259(1) 0.0192(1) 0.0204(1) -0.00077(7) -0.00140(8) -0.00004(7) P(1) 0.0257(3) 0.0264(3) 0.0212(3) -0.0012(3) 0.0000(2) -0.0003(3) P(2) 0.0276(3) 0.0254(3) 0.0218(3) -0.0023(3) 0.0007(3) 0.0005(2) O(1) 0.072(2) 0.032(1) 0.052(1) -0.008(1) 0.003(1) -0.015(1) O(2) 0.036(1) 0.044(1) 0.032(1) 0.0061(10) 0.0009(9) -0.0069(9) O(3) 0.036(1) 0.033(1) 0.0284(10) 0.0062(9) 0.0073(8) 0.0009(8) O(4) 0.035(1) 0.041(1) 0.0272(10) -0.0135(9) 0.0022(8) 0.0026(9) O(5) 0.0291(10) 0.034(1) 0.0276(9) -0.0045(8) 0.0010(7) -0.0040(8) C(1) 0.034(1) 0.023(1) 0.034(1) 0.006(1) -0.005(1) 0.001(1) C(2) 0.036(1) 0.023(1) 0.034(1) 0.004(1) -0.003(1) 0.006(1) C(3) 0.041(2) 0.027(1) 0.027(1) 0.007(1) -0.005(1) 0.005(1) C(4) 0.035(1) 0.031(1) 0.035(1) 0.004(1) -0.010(1) 0.001(1) C(5) 0.027(1) 0.029(1) 0.037(1) 0.003(1) -0.005(1) 0.003(1) C(6) 0.046(2) 0.022(1) 0.053(2) -0.002(1) 0.001(1) 0.002(1) C(7) 0.050(2) 0.042(2) 0.045(2) 0.001(2) -0.020(2) -0.003(1) C(8) 0.040(2) 0.031(2) 0.040(2) 0.010(1) 0.000(1) -0.007(1) C(9) 0.042(2) 0.050(2) 0.025(1) 0.006(1) 0.003(1) -0.008(1) C(10) 0.036(1) 0.037(2) 0.023(1) 0.001(1) -0.001(1) -0.004(1) C(11) 0.027(1) 0.033(1) 0.032(1) -0.001(1) 0.002(1) 0.003(1) C(12) 0.038(2) 0.041(2) 0.035(2) -0.010(1) 0.000(1) 0.002(1) C(13) 0.044(2) 0.064(2) 0.057(2) -0.020(2) -0.002(2) 0.006(2) C(14) 0.040(2) 0.063(2) 0.061(2) -0.018(2) 0.006(2) 0.014(2) C(15) 0.040(2) 0.062(3) 0.050(2) -0.002(2) 0.013(2) 0.014(2) C(16) 0.033(1) 0.050(2) 0.037(2) -0.004(1) 0.003(1) 0.009(1) C(17) 0.029(1) 0.034(1) 0.020(1) 0.001(1) 0.0027(10) 0.005(1) C(18) 0.036(1) 0.039(2) 0.023(1) 0.001(1) 0.003(1) 0.003(1) C(19) 0.045(2) 0.036(2) 0.033(2) 0.008(1) 0.003(1) 0.003(1) C(20) 0.035(2) 0.050(2) 0.039(2) 0.012(1) 0.004(1) 0.009(1) C(21) 0.033(2) 0.055(2) 0.033(2) -0.002(1) -0.003(1) 0.012(1) C(22) 0.034(1) 0.041(2) 0.024(1) -0.003(1) -0.002(1) 0.007(1) C(23) 0.030(1) 0.051(2) 0.029(1) 0.015(1) 0.001(1) -0.002(1) C(24) 0.059(2) 0.045(2) 0.051(2) 0.022(2) -0.003(2) -0.004(2) C(25) 0.090(3) 0.068(3) 0.055(2) 0.043(3) -0.007(2) -0.009(2) C(26) 0.076(3) 0.086(4) 0.053(2) 0.044(3) -0.002(2) -0.003(2) C(27) 0.042(2) 0.142(5) 0.048(2) 0.019(3) 0.014(2) 0.016(3) C(28) 0.033(2) 0.090(3) 0.052(2) 0.016(2) 0.008(1) 0.014(2) C(29) 0.028(1) 0.035(1) 0.028(1) 0.000(1) 0.002(1) 0.005(1) C(30) 0.036(2) 0.048(2) 0.032(2) -0.009(1) 0.007(1) -0.002(1) C(31) 0.035(2) 0.058(2) 0.037(2) 0.000(1) 0.004(1) -0.009(1) C(32) 0.045(2) 0.062(2) 0.026(1) 0.018(2) 0.007(1) 0.008(1) C(33) 0.051(2) 0.042(2) 0.039(2) 0.008(2) 0.014(1) 0.015(1) C(34) 0.040(2) 0.031(2) 0.039(2) -0.001(1) 0.007(1) 0.006(1) C(35) 0.027(1) 0.039(2) 0.026(1) -0.004(1) 0.000(1) -0.005(1) C(36) 0.040(2) 0.050(2) 0.048(2) -0.002(2) -0.014(1) 0.006(2) C(37) 0.041(2) 0.068(3) 0.063(2) 0.004(2) -0.018(2) 0.002(2) C(38) 0.030(2) 0.070(3) 0.065(3) -0.010(2) -0.006(2) -0.010(2) C(39) 0.040(2) 0.050(2) 0.073(3) -0.011(2) -0.003(2) -0.006(2) C(40) 0.031(1) 0.036(2) 0.057(2) -0.002(1) -0.001(1) -0.006(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 3sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 7458 _refine_ls_number_parameters 442 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0301 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0494 _refine_ls_wR_factor_gt 0.0494 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.308 _refine_ls_shift/su_max 0.0013 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_min -0.59 _refine_diff_density_max 0.86 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I(1) Ru(1) 2.6997(3) 1_555 1_555 yes Ru(1) P(1) 2.3396(7) 1_555 1_555 yes Ru(1) P(2) 2.209(2) 1_555 1_555 yes Ru(1) C(1) 2.164(3) 1_555 1_555 yes Ru(1) C(2) 2.230(3) 1_555 1_555 yes Ru(1) C(3) 2.261(3) 1_555 1_555 yes Ru(1) C(4) 2.302(3) 1_555 1_555 yes Ru(1) C(5) 2.218(3) 1_555 1_555 yes P(1) C(10) 1.857(3) 1_555 1_555 yes P(1) C(11) 1.844(3) 1_555 1_555 yes P(1) C(17) 1.833(3) 1_555 1_555 yes P(2) O(3) 1.612(2) 1_555 1_555 yes P(2) O(4) 1.625(2) 1_555 1_555 yes P(2) O(5) 1.618(2) 1_555 1_555 yes O(1) C(8) 1.198(4) 1_555 1_555 yes O(2) C(8) 1.350(4) 1_555 1_555 yes O(2) C(9) 1.443(4) 1_555 1_555 yes O(3) C(23) 1.390(3) 1_555 1_555 yes O(4) C(29) 1.382(3) 1_555 1_555 yes O(5) C(35) 1.408(3) 1_555 1_555 yes C(1) C(2) 1.426(4) 1_555 1_555 yes C(1) C(5) 1.444(4) 1_555 1_555 yes C(1) C(8) 1.470(4) 1_555 1_555 yes C(2) C(3) 1.436(4) 1_555 1_555 yes C(2) C(6) 1.497(4) 1_555 1_555 yes C(3) C(4) 1.424(4) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.406(4) 1_555 1_555 yes C(4) C(7) 1.490(4) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.950 1_555 1_555 no C(6) H(5) 0.950 1_555 1_555 no C(7) H(6) 0.950 1_555 1_555 no C(7) H(7) 0.950 1_555 1_555 no C(7) H(8) 0.950 1_555 1_555 no C(9) C(10) 1.519(4) 1_555 1_555 yes C(9) H(9) 0.950 1_555 1_555 no C(9) H(10) 0.950 1_555 1_555 no C(10) H(11) 0.950 1_555 1_555 no C(10) H(12) 0.950 1_555 1_555 no C(11) C(12) 1.387(4) 1_555 1_555 yes C(11) C(16) 1.407(4) 1_555 1_555 yes C(12) C(13) 1.388(5) 1_555 1_555 yes C(12) H(13) 0.950 1_555 1_555 no C(13) C(14) 1.391(6) 1_555 1_555 yes C(13) H(14) 0.950 1_555 1_555 no C(14) C(15) 1.371(6) 1_555 1_555 yes C(14) H(15) 0.950 1_555 1_555 no C(15) C(16) 1.396(5) 1_555 1_555 yes C(15) H(16) 0.950 1_555 1_555 no C(16) H(17) 0.950 1_555 1_555 no C(17) C(18) 1.395(4) 1_555 1_555 yes C(17) C(22) 1.399(4) 1_555 1_555 yes C(18) C(19) 1.380(4) 1_555 1_555 yes C(18) H(18) 0.950 1_555 1_555 no C(19) C(20) 1.384(5) 1_555 1_555 yes C(19) H(19) 0.950 1_555 1_555 no C(20) C(21) 1.390(5) 1_555 1_555 yes C(20) H(20) 0.950 1_555 1_555 no C(21) C(22) 1.387(4) 1_555 1_555 yes C(21) H(21) 0.950 1_555 1_555 no C(22) H(22) 0.950 1_555 1_555 no C(23) C(24) 1.398(6) 1_555 1_555 yes C(23) C(28) 1.363(5) 1_555 1_555 yes C(24) C(25) 1.360(5) 1_555 1_555 yes C(24) H(23) 0.950 1_555 1_555 no C(25) C(26) 1.332(8) 1_555 1_555 yes C(25) H(24) 0.950 1_555 1_555 no C(26) C(27) 1.367(7) 1_555 1_555 yes C(26) H(25) 0.950 1_555 1_555 no C(27) C(28) 1.472(6) 1_555 1_555 yes C(27) H(26) 0.950 1_555 1_555 no C(28) H(27) 0.950 1_555 1_555 no C(29) C(30) 1.381(4) 1_555 1_555 yes C(29) C(34) 1.393(4) 1_555 1_555 yes C(30) C(31) 1.383(5) 1_555 1_555 yes C(30) H(28) 0.950 1_555 1_555 no C(31) C(32) 1.370(5) 1_555 1_555 yes C(31) H(29) 0.950 1_555 1_555 no C(32) C(33) 1.373(5) 1_555 1_555 yes C(32) H(30) 0.950 1_555 1_555 no C(33) C(34) 1.382(4) 1_555 1_555 yes C(33) H(31) 0.950 1_555 1_555 no C(34) H(32) 0.950 1_555 1_555 no C(35) C(36) 1.378(4) 1_555 1_555 yes C(35) C(40) 1.375(5) 1_555 1_555 yes C(36) C(37) 1.406(5) 1_555 1_555 yes C(36) H(33) 0.950 1_555 1_555 no C(37) C(38) 1.360(6) 1_555 1_555 yes C(37) H(34) 0.950 1_555 1_555 no C(38) C(39) 1.374(6) 1_555 1_555 yes C(38) H(35) 0.950 1_555 1_555 no C(39) C(40) 1.395(5) 1_555 1_555 yes C(39) H(36) 0.950 1_555 1_555 no C(40) H(37) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I(1) Ru(1) P(1) 89.77(2) 1_555 1_555 1_555 yes I(1) Ru(1) P(2) 92.51(2) 1_555 1_555 1_555 yes I(1) Ru(1) C(1) 148.58(8) 1_555 1_555 1_555 yes I(1) Ru(1) C(2) 139.00(8) 1_555 1_555 1_555 yes I(1) Ru(1) C(3) 102.33(7) 1_555 1_555 1_555 yes I(1) Ru(1) C(4) 89.17(8) 1_555 1_555 1_555 yes I(1) Ru(1) C(5) 110.50(8) 1_555 1_555 1_555 yes P(1) Ru(1) P(2) 92.26(3) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 97.89(8) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 130.43(8) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 157.97(8) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 127.28(9) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 97.01(8) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 117.41(8) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 93.37(8) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 105.35(8) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 140.44(8) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 155.12(8) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.9(1) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 62.4(1) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 62.0(1) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.5(1) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 37.3(1) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 61.7(1) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 63.2(1) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 36.4(1) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 61.6(1) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 36.2(1) 1_555 1_555 1_555 yes Ru(1) P(1) C(10) 114.68(10) 1_555 1_555 1_555 yes Ru(1) P(1) C(11) 117.17(10) 1_555 1_555 1_555 yes Ru(1) P(1) C(17) 117.71(9) 1_555 1_555 1_555 yes C(10) P(1) C(11) 101.8(1) 1_555 1_555 1_555 yes C(10) P(1) C(17) 100.5(1) 1_555 1_555 1_555 yes C(11) P(1) C(17) 102.4(1) 1_555 1_555 1_555 yes Ru(1) P(2) O(3) 121.95(9) 1_555 1_555 1_555 yes Ru(1) P(2) O(4) 120.73(9) 1_555 1_555 1_555 yes Ru(1) P(2) O(5) 112.40(8) 1_555 1_555 1_555 yes O(3) P(2) O(4) 101.3(1) 1_555 1_555 1_555 yes O(3) P(2) O(5) 98.8(1) 1_555 1_555 1_555 yes O(4) P(2) O(5) 97.0(1) 1_555 1_555 1_555 yes C(8) O(2) C(9) 113.2(2) 1_555 1_555 1_555 yes P(2) O(3) C(23) 131.3(2) 1_555 1_555 1_555 yes P(2) O(4) C(29) 132.7(2) 1_555 1_555 1_555 yes P(2) O(5) C(35) 124.0(2) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 73.6(2) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 72.8(2) 1_555 1_555 1_555 yes Ru(1) C(1) C(8) 113.8(2) 1_555 1_555 1_555 yes C(2) C(1) C(5) 108.5(3) 1_555 1_555 1_555 yes C(2) C(1) C(8) 126.5(3) 1_555 1_555 1_555 yes C(5) C(1) C(8) 124.6(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 68.6(2) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 72.5(2) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 129.6(2) 1_555 1_555 1_555 yes C(1) C(2) C(3) 106.6(3) 1_555 1_555 1_555 yes C(1) C(2) C(6) 127.2(3) 1_555 1_555 1_555 yes C(3) C(2) C(6) 125.8(3) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 70.2(2) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 73.4(2) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 122.5 1_555 1_555 1_555 no C(2) C(3) C(4) 108.8(3) 1_555 1_555 1_555 yes C(2) C(3) H(1) 125.6 1_555 1_555 1_555 no C(4) C(3) H(1) 125.6 1_555 1_555 1_555 no Ru(1) C(4) C(3) 70.3(2) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 68.6(2) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 128.4(2) 1_555 1_555 1_555 yes C(3) C(4) C(5) 108.3(3) 1_555 1_555 1_555 yes C(3) C(4) C(7) 125.2(3) 1_555 1_555 1_555 yes C(5) C(4) C(7) 126.5(3) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 68.7(2) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 75.2(2) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 121.7 1_555 1_555 1_555 no C(1) C(5) C(4) 107.8(3) 1_555 1_555 1_555 yes C(1) C(5) H(2) 126.1 1_555 1_555 1_555 no C(4) C(5) H(2) 126.1 1_555 1_555 1_555 no C(2) C(6) H(3) 109.5 1_555 1_555 1_555 no C(2) C(6) H(4) 109.5 1_555 1_555 1_555 no C(2) C(6) H(5) 109.5 1_555 1_555 1_555 no H(3) C(6) H(4) 109.5 1_555 1_555 1_555 no H(3) C(6) H(5) 109.5 1_555 1_555 1_555 no H(4) C(6) H(5) 109.5 1_555 1_555 1_555 no C(4) C(7) H(6) 109.5 1_555 1_555 1_555 no C(4) C(7) H(7) 109.5 1_555 1_555 1_555 no C(4) C(7) H(8) 109.5 1_555 1_555 1_555 no H(6) C(7) H(7) 109.5 1_555 1_555 1_555 no H(6) C(7) H(8) 109.5 1_555 1_555 1_555 no H(7) C(7) H(8) 109.5 1_555 1_555 1_555 no O(1) C(8) O(2) 123.2(3) 1_555 1_555 1_555 yes O(1) C(8) C(1) 126.9(3) 1_555 1_555 1_555 yes O(2) C(8) C(1) 109.8(3) 1_555 1_555 1_555 yes O(2) C(9) C(10) 110.4(2) 1_555 1_555 1_555 yes O(2) C(9) H(9) 109.2 1_555 1_555 1_555 no O(2) C(9) H(10) 109.2 1_555 1_555 1_555 no C(10) C(9) H(9) 109.2 1_555 1_555 1_555 no C(10) C(9) H(10) 109.2 1_555 1_555 1_555 no H(9) C(9) H(10) 109.5 1_555 1_555 1_555 no P(1) C(10) C(9) 115.8(2) 1_555 1_555 1_555 yes P(1) C(10) H(11) 107.9 1_555 1_555 1_555 no P(1) C(10) H(12) 107.9 1_555 1_555 1_555 no C(9) C(10) H(11) 107.9 1_555 1_555 1_555 no C(9) C(10) H(12) 107.9 1_555 1_555 1_555 no H(11) C(10) H(12) 109.5 1_555 1_555 1_555 no P(1) C(11) C(12) 121.6(2) 1_555 1_555 1_555 yes P(1) C(11) C(16) 119.5(2) 1_555 1_555 1_555 yes C(12) C(11) C(16) 118.9(3) 1_555 1_555 1_555 yes C(11) C(12) C(13) 121.0(3) 1_555 1_555 1_555 yes C(11) C(12) H(13) 119.5 1_555 1_555 1_555 no C(13) C(12) H(13) 119.5 1_555 1_555 1_555 no C(12) C(13) C(14) 119.7(3) 1_555 1_555 1_555 yes C(12) C(13) H(14) 120.2 1_555 1_555 1_555 no C(14) C(13) H(14) 120.2 1_555 1_555 1_555 no C(13) C(14) C(15) 120.0(3) 1_555 1_555 1_555 yes C(13) C(14) H(15) 120.0 1_555 1_555 1_555 no C(15) C(14) H(15) 120.0 1_555 1_555 1_555 no C(14) C(15) C(16) 120.8(3) 1_555 1_555 1_555 yes C(14) C(15) H(16) 119.6 1_555 1_555 1_555 no C(16) C(15) H(16) 119.6 1_555 1_555 1_555 no C(11) C(16) C(15) 119.5(3) 1_555 1_555 1_555 yes C(11) C(16) H(17) 120.2 1_555 1_555 1_555 no C(15) C(16) H(17) 120.2 1_555 1_555 1_555 no P(1) C(17) C(18) 120.5(2) 1_555 1_555 1_555 yes P(1) C(17) C(22) 121.0(2) 1_555 1_555 1_555 yes C(18) C(17) C(22) 118.4(3) 1_555 1_555 1_555 yes C(17) C(18) C(19) 120.6(3) 1_555 1_555 1_555 yes C(17) C(18) H(18) 119.7 1_555 1_555 1_555 no C(19) C(18) H(18) 119.7 1_555 1_555 1_555 no C(18) C(19) C(20) 120.8(3) 1_555 1_555 1_555 yes C(18) C(19) H(19) 119.6 1_555 1_555 1_555 no C(20) C(19) H(19) 119.6 1_555 1_555 1_555 no C(19) C(20) C(21) 119.4(3) 1_555 1_555 1_555 yes C(19) C(20) H(20) 120.3 1_555 1_555 1_555 no C(21) C(20) H(20) 120.3 1_555 1_555 1_555 no C(20) C(21) C(22) 120.0(3) 1_555 1_555 1_555 yes C(20) C(21) H(21) 120.0 1_555 1_555 1_555 no C(22) C(21) H(21) 120.0 1_555 1_555 1_555 no C(17) C(22) C(21) 120.8(3) 1_555 1_555 1_555 yes C(17) C(22) H(22) 119.6 1_555 1_555 1_555 no C(21) C(22) H(22) 119.6 1_555 1_555 1_555 no O(3) C(23) C(24) 116.1(3) 1_555 1_555 1_555 yes O(3) C(23) C(28) 122.1(3) 1_555 1_555 1_555 yes C(24) C(23) C(28) 121.7(3) 1_555 1_555 1_555 yes C(23) C(24) C(25) 120.5(4) 1_555 1_555 1_555 yes C(23) C(24) H(23) 119.8 1_555 1_555 1_555 no C(25) C(24) H(23) 119.8 1_555 1_555 1_555 no C(24) C(25) C(26) 120.5(5) 1_555 1_555 1_555 yes C(24) C(25) H(24) 119.7 1_555 1_555 1_555 no C(26) C(25) H(24) 119.7 1_555 1_555 1_555 no C(25) C(26) C(27) 121.6(4) 1_555 1_555 1_555 yes C(25) C(26) H(25) 119.2 1_555 1_555 1_555 no C(27) C(26) H(25) 119.2 1_555 1_555 1_555 no C(26) C(27) C(28) 120.0(4) 1_555 1_555 1_555 yes C(26) C(27) H(26) 120.0 1_555 1_555 1_555 no C(28) C(27) H(26) 120.0 1_555 1_555 1_555 no C(23) C(28) C(27) 115.6(4) 1_555 1_555 1_555 yes C(23) C(28) H(27) 122.2 1_555 1_555 1_555 no C(27) C(28) H(27) 122.2 1_555 1_555 1_555 no O(4) C(29) C(30) 124.7(3) 1_555 1_555 1_555 yes O(4) C(29) C(34) 114.9(3) 1_555 1_555 1_555 yes C(30) C(29) C(34) 120.3(3) 1_555 1_555 1_555 yes C(29) C(30) C(31) 119.4(3) 1_555 1_555 1_555 yes C(29) C(30) H(28) 120.3 1_555 1_555 1_555 no C(31) C(30) H(28) 120.3 1_555 1_555 1_555 no C(30) C(31) C(32) 120.7(3) 1_555 1_555 1_555 yes C(30) C(31) H(29) 119.6 1_555 1_555 1_555 no C(32) C(31) H(29) 119.6 1_555 1_555 1_555 no C(31) C(32) C(33) 119.7(3) 1_555 1_555 1_555 yes C(31) C(32) H(30) 120.2 1_555 1_555 1_555 no C(33) C(32) H(30) 120.2 1_555 1_555 1_555 no C(32) C(33) C(34) 121.0(3) 1_555 1_555 1_555 yes C(32) C(33) H(31) 119.5 1_555 1_555 1_555 no C(34) C(33) H(31) 119.5 1_555 1_555 1_555 no C(29) C(34) C(33) 118.8(3) 1_555 1_555 1_555 yes C(29) C(34) H(32) 120.6 1_555 1_555 1_555 no C(33) C(34) H(32) 120.6 1_555 1_555 1_555 no O(5) C(35) C(36) 121.0(3) 1_555 1_555 1_555 yes O(5) C(35) C(40) 117.4(3) 1_555 1_555 1_555 yes C(36) C(35) C(40) 121.5(3) 1_555 1_555 1_555 yes C(35) C(36) C(37) 118.0(3) 1_555 1_555 1_555 yes C(35) C(36) H(33) 121.0 1_555 1_555 1_555 no C(37) C(36) H(33) 121.0 1_555 1_555 1_555 no C(36) C(37) C(38) 121.2(3) 1_555 1_555 1_555 yes C(36) C(37) H(34) 119.4 1_555 1_555 1_555 no C(38) C(37) H(34) 119.4 1_555 1_555 1_555 no C(37) C(38) C(39) 119.8(3) 1_555 1_555 1_555 yes C(37) C(38) H(35) 120.1 1_555 1_555 1_555 no C(39) C(38) H(35) 120.1 1_555 1_555 1_555 no C(38) C(39) C(40) 120.5(4) 1_555 1_555 1_555 yes C(38) C(39) H(36) 119.8 1_555 1_555 1_555 no C(40) C(39) H(36) 119.8 1_555 1_555 1_555 no C(35) C(40) C(39) 119.0(3) 1_555 1_555 1_555 yes C(35) C(40) H(37) 120.5 1_555 1_555 1_555 no C(39) C(40) H(37) 120.5 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag I(1) Ru(1) P(1) C(10) -171.2(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(11) 69.6(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(17) -53.3(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) O(3) 31.97(9) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) O(4) -97.70(10) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) O(5) 148.82(8) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(2) 104.6(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(5) -11.3(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(8) -132.1(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(1) -129.8(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(3) -13.4(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(6) 109.1(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(2) 171.1(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(4) -71.2(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(3) 112.3(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(5) -127.8(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(7) -7.4(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(1) 173.7(1) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(4) 57.5(2) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(10) C(9) -76.6(2) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(11) C(12) -16.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(11) C(16) 163.6(2) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(17) C(18) 86.2(2) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(17) C(22) -89.0(2) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(3) C(23) -105.9(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(4) C(29) 42.6(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(5) C(35) 168.8(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -63.1(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 124.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 65.6(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(8) O(1) -99.0(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(8) O(2) 77.8(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 64.9(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(8) -107.8(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -63.7(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 60.5(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -126.6(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -58.3(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 123.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 61.6(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -61.4(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -65.4(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(8) 107.5(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 59.2(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -122.7(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(3) -57.90(9) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(4) 172.4(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(5) 58.95(9) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -152.7(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 91.4(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(8) -29.5(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 36.6(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 153.0(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -84.6(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -67.0(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 50.7(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -158.6(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -38.7(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 81.6(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -93.9(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 149.9(2) 1_555 1_555 1_555 1_555 yes P(1) C(10) C(9) O(2) 39.4(3) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(12) C(13) 179.3(3) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(16) C(15) -178.6(3) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(18) C(19) -174.4(2) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(22) C(21) 174.7(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(10) -78.7(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(11) 162.1(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(17) 39.2(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) -56.0(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -171.9(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(8) 67.2(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) 132.5(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -111.1(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) 11.3(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 75.0(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -167.3(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 19.4(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) 139.3(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(7) -100.4(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 17.2(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) -99.0(2) 1_555 1_555 1_555 1_555 yes P(2) O(3) C(23) C(24) 121.1(3) 1_555 1_555 1_555 1_555 yes P(2) O(3) C(23) C(28) -62.0(4) 1_555 1_555 1_555 1_555 yes P(2) O(4) C(29) C(30) 17.4(5) 1_555 1_555 1_555 1_555 yes P(2) O(4) C(29) C(34) -164.1(2) 1_555 1_555 1_555 1_555 yes P(2) O(5) C(35) C(36) 76.8(3) 1_555 1_555 1_555 1_555 yes P(2) O(5) C(35) C(40) -106.3(3) 1_555 1_555 1_555 1_555 yes O(1) C(8) O(2) C(9) 41.3(4) 1_555 1_555 1_555 1_555 yes O(1) C(8) C(1) C(2) -12.3(5) 1_555 1_555 1_555 1_555 yes O(1) C(8) C(1) C(5) 176.1(3) 1_555 1_555 1_555 1_555 yes O(2) C(8) C(1) C(2) 164.4(3) 1_555 1_555 1_555 1_555 yes O(2) C(8) C(1) C(5) -7.2(4) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(1) -158.0(1) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(2) 171.4(1) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(3) 135.5(1) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(4) 123.7(1) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(5) -170.0(2) 1_555 1_555 1_555 1_555 yes O(3) P(2) O(4) C(29) -95.7(3) 1_555 1_555 1_555 1_555 yes O(3) P(2) O(5) C(35) -61.2(2) 1_555 1_555 1_555 1_555 yes O(3) C(23) C(24) C(25) 179.9(3) 1_555 1_555 1_555 1_555 yes O(3) C(23) C(28) C(27) -179.9(3) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(1) 72.3(1) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(2) 41.7(1) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(3) 5.8(1) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(4) -6.0(2) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(5) 60.4(2) 1_555 1_555 1_555 1_555 yes O(4) P(2) O(3) C(23) 31.7(3) 1_555 1_555 1_555 1_555 yes O(4) P(2) O(5) C(35) 41.4(2) 1_555 1_555 1_555 1_555 yes O(4) C(29) C(30) C(31) -179.0(3) 1_555 1_555 1_555 1_555 yes O(4) C(29) C(34) C(33) -179.8(3) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(1) -41.1(1) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(2) -71.8(1) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(3) -107.7(1) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(4) -119.4(1) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(5) -53.1(2) 1_555 1_555 1_555 1_555 yes O(5) P(2) O(3) C(23) 130.7(3) 1_555 1_555 1_555 1_555 yes O(5) P(2) O(4) C(29) 163.9(3) 1_555 1_555 1_555 1_555 yes O(5) C(35) C(36) C(37) 177.3(3) 1_555 1_555 1_555 1_555 yes O(5) C(35) C(40) C(39) -177.3(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(10) 39.4(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(11) -79.8(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(17) 157.3(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 116.4(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -121.2(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -38.3(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 79.4(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -80.7(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 39.2(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 159.5(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -116.2(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -116.4(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -79.8(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -38.8(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -3.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 38.2(2) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 80.5(2) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 116.2(2) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -2.2(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 175.9(3) 1_555 1_555 1_555 1_555 yes C(1) C(8) O(2) C(9) -135.6(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(10) 17.7(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(11) -101.5(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(17) 135.6(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -115.9(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(8) 123.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 117.7(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -37.5(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 82.4(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -157.3(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -78.0(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 37.8(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 79.1(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 115.9(2) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) 0.2(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -117.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -82.1(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 3.4(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -174.7(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(10) 64.8(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(11) -54.4(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(17) -177.3(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -78.2(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(8) 161.0(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 122.4(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 119.9(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -119.8(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -35.7(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 36.6(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 77.6(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 1.9(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(8) -170.9(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -119.9(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(10) 100.0(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(11) -19.2(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(17) -142.1(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -36.9(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(8) -157.7(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 159.0(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 35.6(2) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 169.7(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(8) 173.0(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(10) 78.2(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(11) -41.0(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(17) -163.9(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(8) -120.9(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -160.0(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 120.4(4) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) -170.9(3) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(8) 16.4(5) 1_555 1_555 1_555 1_555 yes C(8) O(2) C(9) C(10) 61.2(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) P(1) C(11) 51.0(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) P(1) C(17) 156.2(2) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(11) C(12) -142.1(3) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(11) C(16) 37.7(3) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(17) C(18) -148.6(2) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(17) C(22) 36.2(2) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(18) -43.9(2) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(22) 140.9(2) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -0.1(6) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) -1.3(6) 1_555 1_555 1_555 1_555 yes C(12) C(11) P(1) C(17) 114.2(3) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) 1.3(5) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 0.1(7) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) -0.6(5) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 0.6(7) 1_555 1_555 1_555 1_555 yes C(16) C(11) P(1) C(17) -65.9(3) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -0.1(4) 1_555 1_555 1_555 1_555 yes C(17) C(22) C(21) C(20) -0.5(5) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(22) C(21) -0.6(4) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) -1.0(5) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(17) C(22) 0.9(4) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) 1.2(5) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) -0.8(6) 1_555 1_555 1_555 1_555 yes C(23) C(28) C(27) C(26) 1.5(6) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(28) C(27) -3.2(5) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) -0.8(7) 1_555 1_555 1_555 1_555 yes C(25) C(24) C(23) C(28) 2.9(5) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) 0.4(7) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) -1.7(5) 1_555 1_555 1_555 1_555 yes C(29) C(34) C(33) C(32) -0.9(5) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(34) C(33) -1.3(5) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) -0.5(5) 1_555 1_555 1_555 1_555 yes C(31) C(30) C(29) C(34) 2.6(5) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) 1.8(5) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(38) -0.4(6) 1_555 1_555 1_555 1_555 yes C(35) C(40) C(39) C(38) 0.1(6) 1_555 1_555 1_555 1_555 yes C(36) C(35) C(40) C(39) -0.4(5) 1_555 1_555 1_555 1_555 yes C(36) C(37) C(38) C(39) 0.1(7) 1_555 1_555 1_555 1_555 yes C(37) C(36) C(35) C(40) 0.5(5) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(39) C(40) 0.0(7) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #===END data_(C5H2MeBuCO2CH2CH2PPh2)Ru(P(OPh)3)I_complex_2i-II _database_code_depnum_ccdc_archive 'CCDC 200483' #------------------------------------------------------------------------------ _audit_creation_date 'Sat Dec 14 03:40:52 2002' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction teXsan _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement teXsan _computing_publication_material teXsan _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 929.73 _chemical_formula_analytical ? _chemical_formula_sum 'C43 H43 I O5 P2 Ru ' _chemical_formula_moiety 'C43 H43 I O5 P2 Ru ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 13.711(5) _cell_length_b 13.687(6) _cell_length_c 21.162(4) _cell_angle_alpha 90 _cell_angle_beta 92.08(2) _cell_angle_gamma 90 _cell_volume 3968(2) _cell_formula_units_Z 4 _cell_measurement_temperature 198.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.8 _cell_measurement_theta_max 20.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.556 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1872.00 _exptl_absorpt_coefficient_mu 1.298 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.883 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 198.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -29.94 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 -3 1 1 -2 4 0 -2 4 _diffrn_reflns_number 9466 _reflns_number_total 9094 _reflns_number_gt 6146 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_av_sigmaI/netI 0.101 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.82 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.04892 _diffrn_orient_matrix_UB_12 0.02788 _diffrn_orient_matrix_UB_13 0.03123 _diffrn_orient_matrix_UB_21 -0.04359 _diffrn_orient_matrix_UB_22 -0.01694 _diffrn_orient_matrix_UB_23 0.03526 _diffrn_orient_matrix_UB_31 0.03215 _diffrn_orient_matrix_UB_32 -0.06538 _diffrn_orient_matrix_UB_33 0.00418 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; I I -0.474 1.812 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P P 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group I(1) I 0.08527(3) 0.00907(3) 0.34395(2) 0.0252(1) Uani 1.00 d . . . Ru(1) Ru 0.28157(3) -0.01828(4) 0.35863(2) 0.0196(1) Uani 1.00 d . . . P(1) P 0.2990(1) 0.1523(1) 0.36515(8) 0.0218(4) Uani 1.00 d . . . P(2) P 0.3059(1) -0.0140(1) 0.25610(7) 0.0208(4) Uani 1.00 d . . . O(1) O 0.5599(4) 0.0127(4) 0.3870(3) 0.046(2) Uani 1.00 d . . . O(2) O 0.4656(3) 0.0914(4) 0.4562(2) 0.031(1) Uani 1.00 d . . . O(3) O 0.4105(3) 0.0338(4) 0.2433(2) 0.029(1) Uani 1.00 d . . . O(4) O 0.3221(3) -0.1145(3) 0.2168(2) 0.025(1) Uani 1.00 d . . . O(5) O 0.2413(3) 0.0489(3) 0.2059(2) 0.027(1) Uani 1.00 d . . . C(1) C 0.4085(4) -0.0554(6) 0.4178(3) 0.032(2) Uani 1.00 d . . . C(2) C 0.3933(5) -0.1347(5) 0.3739(3) 0.031(2) Uani 1.00 d . . . C(3) C 0.3021(5) -0.1779(5) 0.3873(3) 0.029(2) Uani 1.00 d . . . C(4) C 0.2628(5) -0.1305(5) 0.4412(3) 0.026(2) Uani 1.00 d . . . C(5) C 0.3267(4) -0.0538(6) 0.4588(3) 0.028(2) Uani 1.00 d . . . C(6) C 0.4670(5) -0.1757(6) 0.3299(4) 0.039(2) Uani 1.00 d . . . C(7) C 0.1809(5) -0.1694(6) 0.4807(3) 0.036(2) Uani 1.00 d . . . C(8) C 0.2321(6) -0.2330(7) 0.5321(4) 0.048(2) Uani 1.00 d . . . C(9) C 0.1241(6) -0.0912(7) 0.5135(4) 0.044(2) Uani 1.00 d . . . C(10) C 0.1121(6) -0.2354(6) 0.4410(4) 0.044(2) Uani 1.00 d . . . C(11) C 0.4871(5) 0.0152(6) 0.4180(3) 0.032(2) Uani 1.00 d . . . C(12) C 0.4836(5) 0.1866(6) 0.4284(4) 0.037(2) Uani 1.00 d . . . C(13) C 0.4273(5) 0.1995(5) 0.3660(3) 0.031(2) Uani 1.00 d . . . C(14) C 0.2464(4) 0.2318(5) 0.3026(3) 0.023(2) Uani 1.00 d . . . C(15) C 0.1536(5) 0.2726(5) 0.3094(3) 0.030(2) Uani 1.00 d . . . C(16) C 0.1141(5) 0.3355(5) 0.2622(4) 0.036(2) Uani 1.00 d . . . C(17) C 0.1656(6) 0.3529(5) 0.2078(4) 0.039(2) Uani 1.00 d . . . C(18) C 0.2580(6) 0.3139(5) 0.2020(3) 0.036(2) Uani 1.00 d . . . C(19) C 0.2974(5) 0.2542(5) 0.2487(3) 0.027(2) Uani 1.00 d . . . C(20) C 0.2516(5) 0.2102(5) 0.4358(3) 0.028(2) Uani 1.00 d . . . C(21) C 0.2717(6) 0.3077(6) 0.4484(4) 0.042(2) Uani 1.00 d . . . C(22) C 0.2346(7) 0.3538(7) 0.5009(4) 0.053(3) Uani 1.00 d . . . C(23) C 0.1764(7) 0.3017(7) 0.5404(4) 0.054(3) Uani 1.00 d . . . C(24) C 0.1553(6) 0.2056(7) 0.5295(4) 0.043(2) Uani 1.00 d . . . C(25) C 0.1935(5) 0.1594(5) 0.4768(3) 0.032(2) Uani 1.00 d . . . C(26) C 0.4649(5) 0.0348(5) 0.1886(3) 0.030(2) Uani 1.00 d . . . C(27) C 0.5617(6) 0.0113(6) 0.1963(4) 0.046(2) Uani 1.00 d . . . C(28) C 0.6221(7) 0.0191(9) 0.1458(6) 0.070(4) Uani 1.00 d . . . C(29) C 0.5858(8) 0.0512(8) 0.0879(5) 0.063(3) Uani 1.00 d . . . C(30) C 0.4880(8) 0.0754(8) 0.0804(4) 0.066(3) Uani 1.00 d . . . C(31) C 0.4257(6) 0.0689(6) 0.1312(4) 0.043(2) Uani 1.00 d . . . C(32) C 0.2679(4) -0.2007(5) 0.2190(3) 0.022(2) Uani 1.00 d . . . C(33) C 0.3144(5) -0.2845(5) 0.1996(3) 0.031(2) Uani 1.00 d . . . C(34) C 0.2630(6) -0.3724(6) 0.1977(4) 0.040(2) Uani 1.00 d . . . C(35) C 0.1681(6) -0.3753(6) 0.2150(4) 0.046(2) Uani 1.00 d . . . C(36) C 0.1223(5) -0.2901(6) 0.2340(4) 0.042(2) Uani 1.00 d . . . C(37) C 0.1713(5) -0.2032(5) 0.2362(3) 0.029(2) Uani 1.00 d . . . C(38) C 0.1584(5) 0.0250(5) 0.1693(3) 0.025(2) Uani 1.00 d . . . C(39) C 0.0734(5) 0.0732(6) 0.1804(3) 0.034(2) Uani 1.00 d . . . C(40) C -0.0094(6) 0.0544(8) 0.1426(4) 0.052(3) Uani 1.00 d . . . C(41) C -0.0061(7) -0.0118(7) 0.0940(5) 0.058(3) Uani 1.00 d . . . C(42) C 0.0798(8) -0.0573(7) 0.0811(4) 0.061(3) Uani 1.00 d . . . C(43) C 0.1650(6) -0.0397(6) 0.1196(3) 0.041(2) Uani 1.00 d . . . H(1) H 0.2720 -0.2300 0.3642 0.0346 Uiso 1.00 calc . . . H(2) H 0.3175 -0.0086 0.4921 0.0340 Uiso 1.00 calc . . . H(3) H 0.4876 -0.2383 0.3445 0.0468 Uiso 1.00 calc . . . H(4) H 0.4381 -0.1815 0.2885 0.0468 Uiso 1.00 calc . . . H(5) H 0.5217 -0.1332 0.3288 0.0468 Uiso 1.00 calc . . . H(6) H 0.1848 -0.2596 0.5589 0.0575 Uiso 1.00 calc . . . H(7) H 0.2664 -0.2845 0.5127 0.0575 Uiso 1.00 calc . . . H(8) H 0.2768 -0.1939 0.5565 0.0575 Uiso 1.00 calc . . . H(9) H 0.1675 -0.0527 0.5392 0.0529 Uiso 1.00 calc . . . H(10) H 0.0919 -0.0507 0.4828 0.0529 Uiso 1.00 calc . . . H(11) H 0.0771 -0.1208 0.5393 0.0529 Uiso 1.00 calc . . . H(12) H 0.0649 -0.2633 0.4673 0.0525 Uiso 1.00 calc . . . H(13) H 0.0800 -0.1977 0.4087 0.0525 Uiso 1.00 calc . . . H(14) H 0.1487 -0.2859 0.4222 0.0525 Uiso 1.00 calc . . . H(15) H 0.4641 0.2359 0.4569 0.0445 Uiso 1.00 calc . . . H(16) H 0.5513 0.1929 0.4214 0.0445 Uiso 1.00 calc . . . H(17) H 0.4614 0.1660 0.3342 0.0375 Uiso 1.00 calc . . . H(18) H 0.4251 0.2673 0.3564 0.0375 Uiso 1.00 calc . . . H(19) H 0.1175 0.2580 0.3457 0.0363 Uiso 1.00 calc . . . H(20) H 0.0526 0.3658 0.2675 0.0428 Uiso 1.00 calc . . . H(21) H 0.1373 0.3916 0.1746 0.0473 Uiso 1.00 calc . . . H(22) H 0.2943 0.3283 0.1657 0.0426 Uiso 1.00 calc . . . H(23) H 0.3608 0.2277 0.2441 0.0324 Uiso 1.00 calc . . . H(24) H 0.3114 0.3436 0.4207 0.0500 Uiso 1.00 calc . . . H(25) H 0.2493 0.4204 0.5095 0.0631 Uiso 1.00 calc . . . H(26) H 0.1503 0.3333 0.5760 0.0647 Uiso 1.00 calc . . . H(27) H 0.1151 0.1705 0.5572 0.0522 Uiso 1.00 calc . . . H(28) H 0.1794 0.0924 0.4690 0.0385 Uiso 1.00 calc . . . H(29) H 0.5871 -0.0104 0.2363 0.0547 Uiso 1.00 calc . . . H(30) H 0.6891 0.0022 0.1509 0.0840 Uiso 1.00 calc . . . H(31) H 0.6276 0.0566 0.0533 0.0759 Uiso 1.00 calc . . . H(32) H 0.4629 0.0968 0.0403 0.0788 Uiso 1.00 calc . . . H(33) H 0.3589 0.0871 0.1266 0.0513 Uiso 1.00 calc . . . H(34) H 0.3805 -0.2822 0.1878 0.0368 Uiso 1.00 calc . . . H(35) H 0.2941 -0.4305 0.1842 0.0481 Uiso 1.00 calc . . . H(36) H 0.1334 -0.4354 0.2141 0.0549 Uiso 1.00 calc . . . H(37) H 0.0561 -0.2923 0.2457 0.0507 Uiso 1.00 calc . . . H(38) H 0.1396 -0.1453 0.2493 0.0342 Uiso 1.00 calc . . . H(39) H 0.0711 0.1194 0.2138 0.0411 Uiso 1.00 calc . . . H(40) H -0.0687 0.0875 0.1505 0.0620 Uiso 1.00 calc . . . H(41) H -0.0635 -0.0261 0.0693 0.0695 Uiso 1.00 calc . . . H(42) H 0.0825 -0.1008 0.0463 0.0737 Uiso 1.00 calc . . . H(43) H 0.2248 -0.0716 0.1114 0.0492 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I(1) 0.0154(2) 0.0375(3) 0.0227(2) 0.0013(2) 0.0003(2) 0.0008(2) Ru(1) 0.0136(2) 0.0304(3) 0.0149(2) 0.0003(2) 0.0005(2) 0.0003(2) P(1) 0.0151(7) 0.0317(9) 0.0186(8) -0.0023(6) 0.0018(6) -0.0023(6) P(2) 0.0162(7) 0.0303(9) 0.0158(7) -0.0004(6) 0.0013(6) -0.0009(6) O(1) 0.019(2) 0.077(4) 0.044(3) -0.003(2) 0.011(2) 0.007(3) O(2) 0.021(2) 0.045(3) 0.027(3) -0.007(2) -0.005(2) -0.001(2) O(3) 0.026(2) 0.043(3) 0.018(2) -0.008(2) 0.007(2) -0.002(2) O(4) 0.023(2) 0.030(2) 0.023(2) 0.001(2) 0.006(2) -0.003(2) O(5) 0.029(2) 0.029(2) 0.023(2) 0.000(2) -0.002(2) 0.001(2) C(1) 0.014(3) 0.061(5) 0.021(3) 0.006(3) -0.001(2) 0.005(3) C(2) 0.023(3) 0.045(4) 0.026(4) 0.008(3) 0.002(3) 0.011(3) C(3) 0.025(3) 0.035(4) 0.026(4) 0.003(3) -0.001(3) 0.009(3) C(4) 0.021(3) 0.037(4) 0.022(3) -0.001(3) -0.002(3) 0.007(3) C(5) 0.019(3) 0.051(4) 0.015(3) 0.002(3) -0.003(2) 0.007(3) C(6) 0.027(4) 0.053(5) 0.037(4) 0.018(3) 0.004(3) 0.007(4) C(7) 0.026(3) 0.051(5) 0.030(4) -0.009(3) -0.003(3) 0.017(3) C(8) 0.036(4) 0.065(6) 0.042(5) -0.006(4) -0.002(4) 0.030(4) C(9) 0.038(4) 0.064(6) 0.031(4) -0.006(4) 0.015(3) 0.010(4) C(10) 0.032(4) 0.054(5) 0.045(5) -0.007(4) -0.001(3) 0.015(4) C(11) 0.017(3) 0.053(5) 0.025(3) 0.001(3) -0.008(3) 0.008(3) C(12) 0.020(3) 0.055(5) 0.036(4) -0.016(3) -0.008(3) -0.004(4) C(13) 0.022(3) 0.039(4) 0.032(4) -0.009(3) 0.001(3) 0.003(3) C(14) 0.023(3) 0.024(3) 0.022(3) -0.001(2) -0.001(2) -0.006(2) C(15) 0.023(3) 0.034(4) 0.034(4) -0.005(3) 0.002(3) -0.004(3) C(16) 0.026(3) 0.035(4) 0.046(5) 0.007(3) -0.006(3) -0.004(3) C(17) 0.047(5) 0.026(4) 0.044(5) -0.005(3) -0.011(4) 0.001(3) C(18) 0.045(4) 0.033(4) 0.029(4) -0.007(3) 0.003(3) 0.001(3) C(19) 0.025(3) 0.031(4) 0.026(3) 0.000(3) 0.003(3) -0.005(3) C(20) 0.026(3) 0.040(4) 0.017(3) -0.003(3) 0.001(3) -0.006(3) C(21) 0.036(4) 0.042(4) 0.047(5) -0.009(3) 0.004(4) -0.011(4) C(22) 0.056(5) 0.060(6) 0.042(5) -0.009(4) 0.005(4) -0.032(4) C(23) 0.056(5) 0.073(6) 0.033(4) -0.009(5) 0.007(4) -0.032(4) C(24) 0.035(4) 0.061(6) 0.035(4) -0.002(4) 0.013(3) -0.008(4) C(25) 0.027(3) 0.043(4) 0.027(4) 0.007(3) 0.004(3) -0.007(3) C(26) 0.025(3) 0.041(4) 0.024(3) -0.013(3) 0.015(3) -0.006(3) C(27) 0.031(4) 0.059(5) 0.048(5) -0.015(4) 0.010(4) -0.014(4) C(28) 0.042(5) 0.099(9) 0.071(7) -0.015(5) 0.035(5) -0.024(6) C(29) 0.073(7) 0.070(7) 0.050(6) -0.015(5) 0.038(5) -0.010(5) C(30) 0.081(7) 0.084(8) 0.033(5) -0.019(6) 0.018(5) -0.006(5) C(31) 0.047(5) 0.055(5) 0.026(4) -0.004(4) 0.007(3) 0.009(4) C(32) 0.022(3) 0.028(3) 0.016(3) 0.003(2) 0.000(2) -0.002(2) C(33) 0.025(3) 0.032(4) 0.035(4) 0.012(3) 0.007(3) -0.005(3) C(34) 0.038(4) 0.031(4) 0.051(5) 0.008(3) -0.007(4) -0.018(3) C(35) 0.040(4) 0.028(4) 0.069(6) -0.009(3) -0.008(4) -0.004(4) C(36) 0.028(4) 0.035(4) 0.064(6) -0.005(3) 0.002(4) 0.000(4) C(37) 0.023(3) 0.030(4) 0.033(4) 0.006(3) 0.004(3) -0.001(3) C(38) 0.031(3) 0.030(3) 0.014(3) -0.003(3) -0.007(3) 0.004(2) C(39) 0.035(4) 0.043(4) 0.025(4) 0.007(3) 0.005(3) 0.008(3) C(40) 0.028(4) 0.077(6) 0.049(5) 0.010(4) -0.006(4) 0.022(5) C(41) 0.054(6) 0.054(6) 0.063(6) -0.011(4) -0.037(5) 0.016(5) C(42) 0.100(8) 0.041(5) 0.039(5) 0.008(5) -0.044(5) -0.007(4) C(43) 0.067(5) 0.028(4) 0.026(4) 0.016(4) -0.015(4) -0.006(3) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 3sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00194|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6146 _refine_ls_number_parameters 469 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0492 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0760 _refine_ls_wR_factor_gt 0.0760 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.184 _refine_ls_shift/su_max 0.0080 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_min -1.79 _refine_diff_density_max 0.99 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I(1) Ru(1) 2.724(1) 1_555 1_555 yes Ru(1) P(1) 2.351(2) 1_555 1_555 yes Ru(1) P(2) 2.208(2) 1_555 1_555 yes Ru(1) C(1) 2.167(6) 1_555 1_555 yes Ru(1) C(2) 2.226(7) 1_555 1_555 yes Ru(1) C(3) 2.282(7) 1_555 1_555 yes Ru(1) C(4) 2.347(6) 1_555 1_555 yes Ru(1) C(5) 2.240(6) 1_555 1_555 yes P(1) C(13) 1.873(7) 1_555 1_555 yes P(1) C(14) 1.840(7) 1_555 1_555 yes P(1) C(20) 1.832(7) 1_555 1_555 yes P(2) O(3) 1.608(4) 1_555 1_555 yes P(2) O(4) 1.627(5) 1_555 1_555 yes P(2) O(5) 1.609(5) 1_555 1_555 yes O(1) C(11) 1.215(8) 1_555 1_555 yes O(2) C(11) 1.358(9) 1_555 1_555 yes O(2) C(12) 1.454(9) 1_555 1_555 yes O(3) C(26) 1.400(7) 1_555 1_555 yes O(4) C(32) 1.396(8) 1_555 1_555 yes O(5) C(38) 1.392(8) 1_555 1_555 yes C(1) C(2) 1.44(1) 1_555 1_555 yes C(1) C(5) 1.442(9) 1_555 1_555 yes C(1) C(11) 1.45(1) 1_555 1_555 yes C(2) C(3) 1.421(9) 1_555 1_555 yes C(2) C(6) 1.507(10) 1_555 1_555 yes C(3) C(4) 1.434(10) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.409(9) 1_555 1_555 yes C(4) C(7) 1.521(9) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.950 1_555 1_555 no C(6) H(5) 0.950 1_555 1_555 no C(7) C(8) 1.542(10) 1_555 1_555 yes C(7) C(9) 1.51(1) 1_555 1_555 yes C(7) C(10) 1.53(1) 1_555 1_555 yes C(8) H(6) 0.950 1_555 1_555 no C(8) H(7) 0.950 1_555 1_555 no C(8) H(8) 0.950 1_555 1_555 no C(9) H(9) 0.950 1_555 1_555 no C(9) H(10) 0.950 1_555 1_555 no C(9) H(11) 0.950 1_555 1_555 no C(10) H(12) 0.950 1_555 1_555 no C(10) H(13) 0.950 1_555 1_555 no C(10) H(14) 0.950 1_555 1_555 no C(12) C(13) 1.515(10) 1_555 1_555 yes C(12) H(15) 0.950 1_555 1_555 no C(12) H(16) 0.950 1_555 1_555 no C(13) H(17) 0.950 1_555 1_555 no C(13) H(18) 0.950 1_555 1_555 no C(14) C(15) 1.402(9) 1_555 1_555 yes C(14) C(19) 1.393(9) 1_555 1_555 yes C(15) C(16) 1.412(10) 1_555 1_555 yes C(15) H(19) 0.950 1_555 1_555 no C(16) C(17) 1.39(1) 1_555 1_555 yes C(16) H(20) 0.950 1_555 1_555 no C(17) C(18) 1.38(1) 1_555 1_555 yes C(17) H(21) 0.950 1_555 1_555 no C(18) C(19) 1.378(10) 1_555 1_555 yes C(18) H(22) 0.950 1_555 1_555 no C(19) H(23) 0.950 1_555 1_555 no C(20) C(21) 1.39(1) 1_555 1_555 yes C(20) C(25) 1.386(9) 1_555 1_555 yes C(21) C(22) 1.39(1) 1_555 1_555 yes C(21) H(24) 0.950 1_555 1_555 no C(22) C(23) 1.38(1) 1_555 1_555 yes C(22) H(25) 0.950 1_555 1_555 no C(23) C(24) 1.37(1) 1_555 1_555 yes C(23) H(26) 0.950 1_555 1_555 no C(24) C(25) 1.400(10) 1_555 1_555 yes C(24) H(27) 0.950 1_555 1_555 no C(25) H(28) 0.950 1_555 1_555 no C(26) C(27) 1.37(1) 1_555 1_555 yes C(26) C(31) 1.39(1) 1_555 1_555 yes C(27) C(28) 1.38(1) 1_555 1_555 yes C(27) H(29) 0.950 1_555 1_555 no C(28) C(29) 1.38(2) 1_555 1_555 yes C(28) H(30) 0.950 1_555 1_555 no C(29) C(30) 1.38(1) 1_555 1_555 yes C(29) H(31) 0.950 1_555 1_555 no C(30) C(31) 1.40(1) 1_555 1_555 yes C(30) H(32) 0.950 1_555 1_555 no C(31) H(33) 0.950 1_555 1_555 no C(32) C(33) 1.381(9) 1_555 1_555 yes C(32) C(37) 1.387(9) 1_555 1_555 yes C(33) C(34) 1.40(1) 1_555 1_555 yes C(33) H(34) 0.950 1_555 1_555 no C(34) C(35) 1.36(1) 1_555 1_555 yes C(34) H(35) 0.950 1_555 1_555 no C(35) C(36) 1.39(1) 1_555 1_555 yes C(35) H(36) 0.950 1_555 1_555 no C(36) C(37) 1.365(10) 1_555 1_555 yes C(36) H(37) 0.950 1_555 1_555 no C(37) H(38) 0.950 1_555 1_555 no C(38) C(39) 1.366(10) 1_555 1_555 yes C(38) C(43) 1.380(10) 1_555 1_555 yes C(39) C(40) 1.39(1) 1_555 1_555 yes C(39) H(39) 0.950 1_555 1_555 no C(40) C(41) 1.37(1) 1_555 1_555 yes C(40) H(40) 0.950 1_555 1_555 no C(41) C(42) 1.37(1) 1_555 1_555 yes C(41) H(41) 0.950 1_555 1_555 no C(42) C(43) 1.42(1) 1_555 1_555 yes C(42) H(42) 0.950 1_555 1_555 no C(43) H(43) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I(1) Ru(1) P(1) 88.19(4) 1_555 1_555 1_555 yes I(1) Ru(1) P(2) 93.93(4) 1_555 1_555 1_555 yes I(1) Ru(1) C(1) 150.2(2) 1_555 1_555 1_555 yes I(1) Ru(1) C(2) 141.9(2) 1_555 1_555 1_555 yes I(1) Ru(1) C(3) 105.9(2) 1_555 1_555 1_555 yes I(1) Ru(1) C(4) 92.3(2) 1_555 1_555 1_555 yes I(1) Ru(1) C(5) 112.1(2) 1_555 1_555 1_555 yes P(1) Ru(1) P(2) 90.73(6) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 96.9(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 129.4(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 157.5(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 128.3(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 97.8(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 115.3(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 91.9(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 105.4(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 140.6(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 152.8(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 38.2(3) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 62.2(3) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 61.6(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.2(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 36.7(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 61.1(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.8(3) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 36.1(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 60.9(3) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 35.7(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(13) 115.9(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(14) 120.6(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(20) 116.0(2) 1_555 1_555 1_555 yes C(13) P(1) C(14) 98.4(3) 1_555 1_555 1_555 yes C(13) P(1) C(20) 101.8(3) 1_555 1_555 1_555 yes C(14) P(1) C(20) 101.0(3) 1_555 1_555 1_555 yes Ru(1) P(2) O(3) 110.1(2) 1_555 1_555 1_555 yes Ru(1) P(2) O(4) 120.6(2) 1_555 1_555 1_555 yes Ru(1) P(2) O(5) 124.3(2) 1_555 1_555 1_555 yes O(3) P(2) O(4) 96.8(2) 1_555 1_555 1_555 yes O(3) P(2) O(5) 98.2(2) 1_555 1_555 1_555 yes O(4) P(2) O(5) 101.3(2) 1_555 1_555 1_555 yes C(11) O(2) C(12) 113.8(6) 1_555 1_555 1_555 yes P(2) O(3) C(26) 130.4(4) 1_555 1_555 1_555 yes P(2) O(4) C(32) 127.9(4) 1_555 1_555 1_555 yes P(2) O(5) C(38) 131.3(4) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 73.1(4) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 73.7(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(11) 115.3(5) 1_555 1_555 1_555 yes C(2) C(1) C(5) 107.6(6) 1_555 1_555 1_555 yes C(2) C(1) C(11) 126.5(6) 1_555 1_555 1_555 yes C(5) C(1) C(11) 125.7(7) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 68.7(4) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 73.8(4) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 130.6(5) 1_555 1_555 1_555 yes C(1) C(2) C(3) 107.0(6) 1_555 1_555 1_555 yes C(1) C(2) C(6) 126.6(6) 1_555 1_555 1_555 yes C(3) C(2) C(6) 125.7(7) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 69.5(4) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 74.4(4) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 122.3 1_555 1_555 1_555 no C(2) C(3) C(4) 109.2(6) 1_555 1_555 1_555 yes C(2) C(3) H(1) 125.4 1_555 1_555 1_555 no C(4) C(3) H(1) 125.4 1_555 1_555 1_555 no Ru(1) C(4) C(3) 69.5(4) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 68.0(4) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 137.8(5) 1_555 1_555 1_555 yes C(3) C(4) C(5) 107.4(6) 1_555 1_555 1_555 yes C(3) C(4) C(7) 125.8(6) 1_555 1_555 1_555 yes C(5) C(4) C(7) 125.4(6) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 68.2(3) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 76.3(4) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 121.4 1_555 1_555 1_555 no C(1) C(5) C(4) 108.6(6) 1_555 1_555 1_555 yes C(1) C(5) H(2) 125.7 1_555 1_555 1_555 no C(4) C(5) H(2) 125.7 1_555 1_555 1_555 no C(2) C(6) H(3) 109.5 1_555 1_555 1_555 no C(2) C(6) H(4) 109.5 1_555 1_555 1_555 no C(2) C(6) H(5) 109.5 1_555 1_555 1_555 no H(3) C(6) H(4) 109.5 1_555 1_555 1_555 no H(3) C(6) H(5) 109.5 1_555 1_555 1_555 no H(4) C(6) H(5) 109.5 1_555 1_555 1_555 no C(4) C(7) C(8) 105.0(6) 1_555 1_555 1_555 yes C(4) C(7) C(9) 114.1(6) 1_555 1_555 1_555 yes C(4) C(7) C(10) 110.9(6) 1_555 1_555 1_555 yes C(8) C(7) C(9) 107.8(7) 1_555 1_555 1_555 yes C(8) C(7) C(10) 108.0(6) 1_555 1_555 1_555 yes C(9) C(7) C(10) 110.6(6) 1_555 1_555 1_555 yes C(7) C(8) H(6) 109.5 1_555 1_555 1_555 no C(7) C(8) H(7) 109.5 1_555 1_555 1_555 no C(7) C(8) H(8) 109.5 1_555 1_555 1_555 no H(6) C(8) H(7) 109.5 1_555 1_555 1_555 no H(6) C(8) H(8) 109.5 1_555 1_555 1_555 no H(7) C(8) H(8) 109.5 1_555 1_555 1_555 no C(7) C(9) H(9) 109.5 1_555 1_555 1_555 no C(7) C(9) H(10) 109.5 1_555 1_555 1_555 no C(7) C(9) H(11) 109.5 1_555 1_555 1_555 no H(9) C(9) H(10) 109.5 1_555 1_555 1_555 no H(9) C(9) H(11) 109.5 1_555 1_555 1_555 no H(10) C(9) H(11) 109.5 1_555 1_555 1_555 no C(7) C(10) H(12) 109.5 1_555 1_555 1_555 no C(7) C(10) H(13) 109.5 1_555 1_555 1_555 no C(7) C(10) H(14) 109.5 1_555 1_555 1_555 no H(12) C(10) H(13) 109.5 1_555 1_555 1_555 no H(12) C(10) H(14) 109.5 1_555 1_555 1_555 no H(13) C(10) H(14) 109.5 1_555 1_555 1_555 no O(1) C(11) O(2) 122.9(7) 1_555 1_555 1_555 yes O(1) C(11) C(1) 127.3(7) 1_555 1_555 1_555 yes O(2) C(11) C(1) 109.7(6) 1_555 1_555 1_555 yes O(2) C(12) C(13) 111.7(5) 1_555 1_555 1_555 yes O(2) C(12) H(15) 108.9 1_555 1_555 1_555 no O(2) C(12) H(16) 108.9 1_555 1_555 1_555 no C(13) C(12) H(15) 108.9 1_555 1_555 1_555 no C(13) C(12) H(16) 108.9 1_555 1_555 1_555 no H(15) C(12) H(16) 109.5 1_555 1_555 1_555 no P(1) C(13) C(12) 114.6(5) 1_555 1_555 1_555 yes P(1) C(13) H(17) 108.2 1_555 1_555 1_555 no P(1) C(13) H(18) 108.2 1_555 1_555 1_555 no C(12) C(13) H(17) 108.2 1_555 1_555 1_555 no C(12) C(13) H(18) 108.2 1_555 1_555 1_555 no H(17) C(13) H(18) 109.5 1_555 1_555 1_555 no P(1) C(14) C(15) 119.7(5) 1_555 1_555 1_555 yes P(1) C(14) C(19) 121.6(5) 1_555 1_555 1_555 yes C(15) C(14) C(19) 118.8(6) 1_555 1_555 1_555 yes C(14) C(15) C(16) 119.8(6) 1_555 1_555 1_555 yes C(14) C(15) H(19) 120.1 1_555 1_555 1_555 no C(16) C(15) H(19) 120.1 1_555 1_555 1_555 no C(15) C(16) C(17) 119.7(6) 1_555 1_555 1_555 yes C(15) C(16) H(20) 120.1 1_555 1_555 1_555 no C(17) C(16) H(20) 120.1 1_555 1_555 1_555 no C(16) C(17) C(18) 120.0(7) 1_555 1_555 1_555 yes C(16) C(17) H(21) 120.0 1_555 1_555 1_555 no C(18) C(17) H(21) 120.0 1_555 1_555 1_555 no C(17) C(18) C(19) 120.0(7) 1_555 1_555 1_555 yes C(17) C(18) H(22) 120.0 1_555 1_555 1_555 no C(19) C(18) H(22) 120.0 1_555 1_555 1_555 no C(14) C(19) C(18) 121.5(6) 1_555 1_555 1_555 yes C(14) C(19) H(23) 119.2 1_555 1_555 1_555 no C(18) C(19) H(23) 119.2 1_555 1_555 1_555 no P(1) C(20) C(21) 119.9(5) 1_555 1_555 1_555 yes P(1) C(20) C(25) 121.5(5) 1_555 1_555 1_555 yes C(21) C(20) C(25) 118.5(6) 1_555 1_555 1_555 yes C(20) C(21) C(22) 120.9(8) 1_555 1_555 1_555 yes C(20) C(21) H(24) 119.5 1_555 1_555 1_555 no C(22) C(21) H(24) 119.5 1_555 1_555 1_555 no C(21) C(22) C(23) 119.2(8) 1_555 1_555 1_555 yes C(21) C(22) H(25) 120.4 1_555 1_555 1_555 no C(23) C(22) H(25) 120.4 1_555 1_555 1_555 no C(22) C(23) C(24) 121.4(7) 1_555 1_555 1_555 yes C(22) C(23) H(26) 119.3 1_555 1_555 1_555 no C(24) C(23) H(26) 119.3 1_555 1_555 1_555 no C(23) C(24) C(25) 119.1(8) 1_555 1_555 1_555 yes C(23) C(24) H(27) 120.4 1_555 1_555 1_555 no C(25) C(24) H(27) 120.4 1_555 1_555 1_555 no C(20) C(25) C(24) 120.8(7) 1_555 1_555 1_555 yes C(20) C(25) H(28) 119.6 1_555 1_555 1_555 no C(24) C(25) H(28) 119.6 1_555 1_555 1_555 no O(3) C(26) C(27) 116.1(7) 1_555 1_555 1_555 yes O(3) C(26) C(31) 121.7(6) 1_555 1_555 1_555 yes C(27) C(26) C(31) 121.8(7) 1_555 1_555 1_555 yes C(26) C(27) C(28) 119.6(9) 1_555 1_555 1_555 yes C(26) C(27) H(29) 120.2 1_555 1_555 1_555 no C(28) C(27) H(29) 120.2 1_555 1_555 1_555 no C(27) C(28) C(29) 120.4(10) 1_555 1_555 1_555 yes C(27) C(28) H(30) 119 1_555 1_555 1_555 no C(29) C(28) H(30) 119.8 1_555 1_555 1_555 no C(28) C(29) C(30) 119.7(8) 1_555 1_555 1_555 yes C(28) C(29) H(31) 120 1_555 1_555 1_555 no C(30) C(29) H(31) 120 1_555 1_555 1_555 no C(29) C(30) C(31) 120.8(9) 1_555 1_555 1_555 yes C(29) C(30) H(32) 119.6 1_555 1_555 1_555 no C(31) C(30) H(32) 119 1_555 1_555 1_555 no C(26) C(31) C(30) 117.6(8) 1_555 1_555 1_555 yes C(26) C(31) H(33) 121.2 1_555 1_555 1_555 no C(30) C(31) H(33) 121.2 1_555 1_555 1_555 no O(4) C(32) C(33) 116.0(6) 1_555 1_555 1_555 yes O(4) C(32) C(37) 123.0(6) 1_555 1_555 1_555 yes C(33) C(32) C(37) 120.9(6) 1_555 1_555 1_555 yes C(32) C(33) C(34) 119.2(6) 1_555 1_555 1_555 yes C(32) C(33) H(34) 120.4 1_555 1_555 1_555 no C(34) C(33) H(34) 120.4 1_555 1_555 1_555 no C(33) C(34) C(35) 120.1(7) 1_555 1_555 1_555 yes C(33) C(34) H(35) 119.9 1_555 1_555 1_555 no C(35) C(34) H(35) 119.9 1_555 1_555 1_555 no C(34) C(35) C(36) 119.9(7) 1_555 1_555 1_555 yes C(34) C(35) H(36) 120.1 1_555 1_555 1_555 no C(36) C(35) H(36) 120.1 1_555 1_555 1_555 no C(35) C(36) C(37) 120.9(7) 1_555 1_555 1_555 yes C(35) C(36) H(37) 119.6 1_555 1_555 1_555 no C(37) C(36) H(37) 119.6 1_555 1_555 1_555 no C(32) C(37) C(36) 119.1(6) 1_555 1_555 1_555 yes C(32) C(37) H(38) 120.5 1_555 1_555 1_555 no C(36) C(37) H(38) 120.5 1_555 1_555 1_555 no O(5) C(38) C(39) 118.4(6) 1_555 1_555 1_555 yes O(5) C(38) C(43) 120.0(6) 1_555 1_555 1_555 yes C(39) C(38) C(43) 121.4(7) 1_555 1_555 1_555 yes C(38) C(39) C(40) 119.7(7) 1_555 1_555 1_555 yes C(38) C(39) H(39) 120.1 1_555 1_555 1_555 no C(40) C(39) H(39) 120.1 1_555 1_555 1_555 no C(39) C(40) C(41) 120.3(8) 1_555 1_555 1_555 yes C(39) C(40) H(40) 119 1_555 1_555 1_555 no C(41) C(40) H(40) 119.9 1_555 1_555 1_555 no C(40) C(41) C(42) 120.1(8) 1_555 1_555 1_555 yes C(40) C(41) H(41) 119 1_555 1_555 1_555 no C(42) C(41) H(41) 119 1_555 1_555 1_555 no C(41) C(42) C(43) 120.4(8) 1_555 1_555 1_555 yes C(41) C(42) H(42) 119.8 1_555 1_555 1_555 no C(43) C(42) H(42) 119 1_555 1_555 1_555 no C(38) C(43) C(42) 118.0(8) 1_555 1_555 1_555 yes C(38) C(43) H(43) 121.0 1_555 1_555 1_555 no C(42) C(43) H(43) 121.0 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag I(1) Ru(1) P(1) C(13) -172.3(3) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(14) -53.9(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(1) C(20) 68.4(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) O(3) 146.9(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) O(4) -101.8(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) P(2) O(5) 31.1(2) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(2) 110.0(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(5) -4.7(7) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(1) C(11) -127.0(5) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(1) -130.8(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(3) -14.7(6) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(2) C(6) 108.7(7) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(2) 170.7(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(3) C(4) -71.3(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(3) 114.2(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(5) -126.0(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(4) C(7) -7.0(7) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(1) 177.5(4) 1_555 1_555 1_555 1_555 yes I(1) Ru(1) C(5) C(4) 60.7(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(13) C(12) -75.9(6) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(14) C(15) 94.5(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(14) C(19) -86.6(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(20) C(21) 170.2(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(20) C(25) -11.4(7) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(3) C(26) 166.2(6) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(4) C(32) 46.4(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(5) C(38) -91.6(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -64.4(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 125.4(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 66.2(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(11) O(1) -97.5(8) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(11) O(2) 78.7(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 66.1(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(11) -109.3(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -64.3(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 61.0(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -128.7(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -57.6(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 134.9(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 61.1(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -60.9(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(8) -172.7(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(9) -54.9(10) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(10) 70.9(9) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -65.7(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(11) 109.7(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 58.5(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -133.9(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(3) 58.6(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(4) 170.0(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(5) -57.2(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -151.4(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 93.8(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(11) -28.5(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 37.9(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 154.0(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -82.6(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -62.4(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 55.6(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -156.3(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -36.5(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 82.5(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -91.3(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 151.9(4) 1_555 1_555 1_555 1_555 yes P(1) C(13) C(12) O(2) 41.7(8) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(15) C(16) 178.5(5) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(19) C(18) -179.9(5) 1_555 1_555 1_555 1_555 yes P(1) C(20) C(21) C(22) 178.5(7) 1_555 1_555 1_555 1_555 yes P(1) C(20) C(25) C(24) -177.9(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(13) -78.4(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(14) 40.0(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(20) 162.3(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) -57.3(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -172.1(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(11) 65.7(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) 130.4(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -113.5(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) 9.9(7) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 71.9(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -170.1(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 15.2(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) 134.9(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(7) -106.0(7) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 15.8(7) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) -101.0(5) 1_555 1_555 1_555 1_555 yes P(2) O(3) C(26) C(27) -132.7(6) 1_555 1_555 1_555 1_555 yes P(2) O(3) C(26) C(31) 54.6(10) 1_555 1_555 1_555 1_555 yes P(2) O(4) C(32) C(33) -157.9(5) 1_555 1_555 1_555 1_555 yes P(2) O(4) C(32) C(37) 25.6(9) 1_555 1_555 1_555 1_555 yes P(2) O(5) C(38) C(39) 115.4(6) 1_555 1_555 1_555 1_555 yes P(2) O(5) C(38) C(43) -70.2(8) 1_555 1_555 1_555 1_555 yes O(1) C(11) O(2) C(12) 42.5(8) 1_555 1_555 1_555 1_555 yes O(1) C(11) C(1) C(2) -10(1) 1_555 1_555 1_555 1_555 yes O(1) C(11) C(1) C(5) 174.9(7) 1_555 1_555 1_555 1_555 yes O(2) C(11) C(1) C(2) 165.9(6) 1_555 1_555 1_555 1_555 yes O(2) C(11) C(1) C(5) -8.8(9) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(1) -39.4(3) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(2) -70.8(3) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(3) -105.4(3) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(4) -114.6(3) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(5) -50.1(5) 1_555 1_555 1_555 1_555 yes O(3) P(2) O(4) C(32) 164.7(5) 1_555 1_555 1_555 1_555 yes O(3) P(2) O(5) C(38) 147.0(6) 1_555 1_555 1_555 1_555 yes O(3) C(26) C(27) C(28) -174.2(8) 1_555 1_555 1_555 1_555 yes O(3) C(26) C(31) C(30) 174.4(8) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(1) 71.9(3) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(2) 40.5(3) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(3) 5.9(3) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(4) -3.3(3) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(5) 61.2(5) 1_555 1_555 1_555 1_555 yes O(4) P(2) O(3) C(26) 40.1(6) 1_555 1_555 1_555 1_555 yes O(4) P(2) O(5) C(38) 48.3(6) 1_555 1_555 1_555 1_555 yes O(4) C(32) C(33) C(34) -176.9(6) 1_555 1_555 1_555 1_555 yes O(4) C(32) C(37) C(36) 176.7(7) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(1) -155.2(3) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(2) 173.4(3) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(3) 138.8(3) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(4) 129.6(3) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(5) -165.9(5) 1_555 1_555 1_555 1_555 yes O(5) P(2) O(3) C(26) -62.5(6) 1_555 1_555 1_555 1_555 yes O(5) P(2) O(4) C(32) -95.4(5) 1_555 1_555 1_555 1_555 yes O(5) C(38) C(39) C(40) 176.8(7) 1_555 1_555 1_555 1_555 yes O(5) C(38) C(43) C(42) -176.1(7) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(13) 37.2(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(14) 155.6(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(20) -82.1(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 116.1(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -120.5(9) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -38.9(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 79.1(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -80.9(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 38.8(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 157.9(8) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -116.8(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -116.1(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -79.7(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -39.1(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -3.3(7) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 39.2(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 81.0(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 116.8(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -2.4(7) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 165.1(6) 1_555 1_555 1_555 1_555 yes C(1) C(11) O(2) C(12) -134.0(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(13) 14.7(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(14) 133.1(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(20) -104.6(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -114.8(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(11) 123.0(7) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 118.0(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -37.1(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 82.7(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -158.3(8) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -77.6(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 37.4(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 78.5(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 114.8(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) 0.4(8) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -118.0(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -82.6(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 3.6(7) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -163.9(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(13) 57.9(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(14) 176.3(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(20) -61.4(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -77.4(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(11) 160.4(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 123.4(9) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 119.7(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -121.2(9) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -35.8(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 36.4(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 77.0(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 1.7(7) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(11) -173.7(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -119.7(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(8) 88.5(8) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(9) -153.7(7) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(10) -28.0(9) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(13) 96.2(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(14) -145.4(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(20) -23.1(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -36.3(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(11) -158.6(6) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 159.8(8) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 35.4(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 167.0(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(11) 175.9(6) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(13) 75.7(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(14) -165.9(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(20) -43.6(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(11) -122.3(8) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -159.6(8) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 119.1(9) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) -168.4(6) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(8) -76.8(9) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(9) 41.0(9) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(10) 166.7(7) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(11) 16(1) 1_555 1_555 1_555 1_555 yes C(11) O(2) C(12) C(13) 57.0(7) 1_555 1_555 1_555 1_555 yes C(12) C(13) P(1) C(14) 154.0(6) 1_555 1_555 1_555 1_555 yes C(12) C(13) P(1) C(20) 50.9(6) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(14) C(15) -138.6(5) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(14) C(19) 40.2(6) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(20) C(21) 43.5(7) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(20) C(25) -138.2(6) 1_555 1_555 1_555 1_555 yes C(14) P(1) C(20) C(21) -57.6(6) 1_555 1_555 1_555 1_555 yes C(14) P(1) C(20) C(25) 120.8(6) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 3(1) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(18) C(17) 0(1) 1_555 1_555 1_555 1_555 yes C(15) C(14) P(1) C(20) -34.8(6) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(19) C(18) -1.0(10) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) -4(1) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(14) C(19) -0.4(10) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 2(1) 1_555 1_555 1_555 1_555 yes C(19) C(14) P(1) C(20) 144.0(5) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 0(1) 1_555 1_555 1_555 1_555 yes C(20) C(25) C(24) C(23) 0(1) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(25) C(24) 0(1) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 0(1) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(20) C(25) 0(1) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) 0(1) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) 0(1) 1_555 1_555 1_555 1_555 yes C(26) C(31) C(30) C(29) -1(1) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(31) C(30) 2(1) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) 0(1) 1_555 1_555 1_555 1_555 yes C(28) C(27) C(26) C(31) -1(1) 1_555 1_555 1_555 1_555 yes C(28) C(29) C(30) C(31) 0(1) 1_555 1_555 1_555 1_555 yes C(32) C(33) C(34) C(35) 0(1) 1_555 1_555 1_555 1_555 yes C(32) C(37) C(36) C(35) 0(1) 1_555 1_555 1_555 1_555 yes C(33) C(32) C(37) C(36) 0(1) 1_555 1_555 1_555 1_555 yes C(33) C(34) C(35) C(36) 0(1) 1_555 1_555 1_555 1_555 yes C(34) C(33) C(32) C(37) 0(1) 1_555 1_555 1_555 1_555 yes C(34) C(35) C(36) C(37) 0(1) 1_555 1_555 1_555 1_555 yes C(38) C(39) C(40) C(41) 0(1) 1_555 1_555 1_555 1_555 yes C(38) C(43) C(42) C(41) 0(1) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(43) C(42) -1(1) 1_555 1_555 1_555 1_555 yes C(39) C(40) C(41) C(42) -2(1) 1_555 1_555 1_555 1_555 yes C(40) C(39) C(38) C(43) 2(1) 1_555 1_555 1_555 1_555 yes C(40) C(41) C(42) C(43) 2(1) 1_555 1_555 1_555 1_555 yes #===END