# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2035 data_General _audit_creation_date 'Fri Jun 2 22:26:56 2000' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name ' Sanshiro Komiya' _publ_contact_author_address ; Department of Applied Chemistry, Faculty of Technology, Tokyo University of A & T, 2-24-16 Nakacho, Koganei, Tokyo 184-8588 Japan ; _publ_contact_author_email ' komiya@cc.tuat.ac.jp ' _publ_contact_author_fax ' +81-42-387-7500 ' _publ_contact_author_phone ' +81-42-388-7043 ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' Dalton Transactions' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. 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. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ data_Compound2a #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C26 H44 O P2 Ru ' _chemical_formula_moiety 'C26 H44 O P2 Ru ' _chemical_formula_weight 535.65 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 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 _cell_length_a 10.8(1) _cell_length_b 25.1(1) _cell_length_c 9.5(2) _cell_angle_alpha 90 _cell_angle_beta 96(1) _cell_angle_gamma 89 _cell_volume 2561(52) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.1 _cell_measurement_theta_max 15.7 _cell_measurement_temperature 113.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'dark' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.389 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.753 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.702 _exptl_absorpt_correction_T_max 0.998 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo Ka' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method w _diffrn_reflns_number 3200 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_theta_max 25.06 _diffrn_measured_fraction_theta_max 0.6658 _diffrn_reflns_theta_full 25.06 _diffrn_measured_fraction_theta_full 0.6658 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 31.94 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3016 _reflns_number_gt 2403 _reflns_threshold_expression F^2^>3.0s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0546 _refine_ls_wR_factor_ref 0.0628 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2403 _refine_ls_number_parameters 271 _refine_ls_goodness_of_fit_ref 1.431 _refine_ls_weighting_scheme unit _refine_ls_shift/su_max 0.4516 _refine_diff_density_max 1.14 _refine_diff_density_min -0.89 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; '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) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.71755(7) -0.37298(3) 0.67206(8) 0.0309(2) Uani 1.00 d . . . P(1) P 0.7492(2) -0.4007(1) 0.4383(3) 0.0369(8) Uani 1.00 d . . . P(2) P 0.9297(2) -0.3913(1) 0.7129(3) 0.0372(8) Uani 1.00 d . . . O(1) O 0.7437(6) -0.4945(2) 0.6994(7) 0.036(2) Uani 1.00 d . . . C(1) C 0.6913(9) -0.4220(4) 0.8538(10) 0.038(3) Uani 1.00 d . . . C(2) C 0.6707(9) -0.4502(4) 0.720(1) 0.045(3) Uani 1.00 d . . . C(3) C 0.7143(8) -0.5429(4) 0.747(1) 0.034(3) Uani 1.00 d . . . C(4) C 0.7502(9) -0.5870(4) 0.683(1) 0.042(3) Uani 1.00 d . . . C(5) C 0.7257(10) -0.6375(4) 0.722(1) 0.049(4) Uani 1.00 d . . . C(6) C 0.659(1) -0.6443(4) 0.840(1) 0.059(4) Uani 1.00 d . . . C(7) C 0.621(1) -0.6002(5) 0.907(1) 0.058(4) Uani 1.00 d . . . C(8) C 0.6471(10) -0.5488(4) 0.866(1) 0.044(3) Uani 1.00 d . . . C(9) C 0.5188(9) -0.3531(4) 0.708(1) 0.044(3) Uani 1.00 d . . . C(10) C 0.5281(9) -0.3471(4) 0.558(1) 0.044(3) Uani 1.00 d . . . C(11) C 0.534(1) -0.2931(4) 0.493(1) 0.053(4) Uani 1.00 d . . . C(12) C 0.636(1) -0.2571(4) 0.567(1) 0.054(4) Uani 1.00 d . . . C(13) C 0.7412(9) -0.2874(4) 0.6535(10) 0.041(3) Uani 1.00 d . . . C(14) C 0.7451(9) -0.2992(4) 0.793(1) 0.040(3) Uani 1.00 d . . . C(15) C 0.637(1) -0.2898(4) 0.881(1) 0.051(4) Uani 1.00 d . . . C(16) C 0.511(1) -0.3063(4) 0.805(1) 0.053(4) Uani 1.00 d . . . C(17) C 0.7254(10) -0.3608(4) 0.274(1) 0.048(3) Uani 1.00 d . . . C(18) C 0.800(1) -0.3095(5) 0.277(1) 0.064(4) Uani 1.00 d . . . C(19) C 0.664(1) -0.4610(4) 0.379(1) 0.053(4) Uani 1.00 d . . . C(20) C 0.683(1) -0.4863(5) 0.237(1) 0.058(4) Uani 1.00 d . . . C(21) C 0.9146(9) -0.4201(4) 0.431(1) 0.044(3) Uani 1.00 d . . . C(22) C 0.9726(9) -0.4378(4) 0.578(1) 0.042(3) Uani 1.00 d . . . C(23) C 1.034(1) -0.3351(4) 0.694(1) 0.056(4) Uani 1.00 d . . . C(24) C 1.1767(10) -0.3467(5) 0.714(1) 0.069(4) Uani 1.00 d . . . C(25) C 0.9984(9) -0.4239(5) 0.876(1) 0.049(3) Uani 1.00 d . . . C(26) C 1.002(1) -0.3921(6) 1.012(1) 0.071(4) Uani 1.00 d . . . H(1) H 0.7617 -0.4310 0.9188 0.0455 Uiso 1.00 calc . . . H(2) H 0.6222 -0.4151 0.9044 0.0455 Uiso 1.00 calc . . . H(3) H 0.6242 -0.4567 0.7346 0.0647 Uiso 1.00 calc . . . H(4) H 0.7871 -0.5845 0.5997 0.0647 Uiso 1.00 calc . . . H(5) H 0.7490 -0.6802 0.6966 0.0647 Uiso 1.00 calc . . . H(6) H 0.6415 -0.6793 0.8727 0.0698 Uiso 1.00 calc . . . H(7) H 0.5736 -0.6050 0.9842 0.0706 Uiso 1.00 calc . . . H(8) H 0.6210 -0.5187 0.9154 0.0529 Uiso 1.00 calc . . . H(9) H 0.4839 -0.3919 0.7427 0.0647 Uiso 1.00 calc . . . H(10) H 0.5133 -0.3823 0.4984 0.0647 Uiso 1.00 calc . . . H(11) H 0.5481 -0.2973 0.3971 0.0637 Uiso 1.00 calc . . . H(12) H 0.4558 -0.2761 0.4975 0.0637 Uiso 1.00 calc . . . H(13) H 0.6707 -0.2370 0.4964 0.0649 Uiso 1.00 calc . . . H(14) H 0.5995 -0.2337 0.6289 0.0649 Uiso 1.00 calc . . . H(15) H 0.7914 -0.2812 0.6083 0.0647 Uiso 1.00 calc . . . H(16) H 0.8344 -0.3037 0.8582 0.0647 Uiso 1.00 calc . . . H(17) H 0.6520 -0.3098 0.9668 0.0606 Uiso 1.00 calc . . . H(18) H 0.6337 -0.2530 0.9033 0.0606 Uiso 1.00 calc . . . H(19) H 0.4582 -0.3154 0.8743 0.0643 Uiso 1.00 calc . . . H(20) H 0.4772 -0.2771 0.7505 0.0643 Uiso 1.00 calc . . . H(21) H 0.7479 -0.3820 0.1979 0.0577 Uiso 1.00 calc . . . H(22) H 0.6396 -0.3519 0.2563 0.0577 Uiso 1.00 calc . . . H(23) H 0.8864 -0.3176 0.2932 0.0768 Uiso 1.00 calc . . . H(24) H 0.7825 -0.2915 0.1891 0.0768 Uiso 1.00 calc . . . H(25) H 0.7781 -0.2874 0.3516 0.0768 Uiso 1.00 calc . . . H(26) H 0.6869 -0.4854 0.4547 0.0647 Uiso 1.00 calc . . . H(27) H 0.5927 -0.4488 0.3746 0.0647 Uiso 1.00 calc . . . H(28) H 0.7654 -0.5002 0.2420 0.0701 Uiso 1.00 calc . . . H(29) H 0.6250 -0.5143 0.2160 0.0701 Uiso 1.00 calc . . . H(30) H 0.6718 -0.4601 0.1642 0.0701 Uiso 1.00 calc . . . H(31) H 0.9181 -0.4485 0.3652 0.0530 Uiso 1.00 calc . . . H(32) H 0.9594 -0.3904 0.4007 0.0530 Uiso 1.00 calc . . . H(33) H 0.9431 -0.4723 0.5968 0.0502 Uiso 1.00 calc . . . H(34) H 1.0606 -0.4386 0.5801 0.0502 Uiso 1.00 calc . . . H(35) H 1.0135 -0.3212 0.6006 0.0674 Uiso 1.00 calc . . . H(36) H 1.0176 -0.3091 0.7615 0.0674 Uiso 1.00 calc . . . H(37) H 1.2211 -0.3141 0.7132 0.0825 Uiso 1.00 calc . . . H(38) H 1.1975 -0.3688 0.6392 0.0825 Uiso 1.00 calc . . . H(39) H 1.1983 -0.3641 0.8023 0.0825 Uiso 1.00 calc . . . H(40) H 0.9529 -0.4555 0.8872 0.0593 Uiso 1.00 calc . . . H(41) H 1.0822 -0.4325 0.8646 0.0593 Uiso 1.00 calc . . . H(42) H 0.9187 -0.3783 1.0201 0.0833 Uiso 1.00 calc . . . H(43) H 1.0563 -0.3627 1.0109 0.0834 Uiso 1.00 calc . . . H(44) H 1.0252 -0.4137 1.0918 0.0834 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 Ru(1) 0.0245(5) 0.0327(5) 0.0346(4) -0.0013(4) -0.0008(3) 0.0002(4) P(1) 0.035(2) 0.040(2) 0.034(1) -0.005(1) 0.001(1) 0.000(1) P(2) 0.028(1) 0.044(2) 0.039(1) -0.001(1) 0.001(1) -0.004(1) O(1) 0.032(4) 0.039(4) 0.039(4) -0.001(3) 0.015(3) -0.001(3) C(1) 0.034(6) 0.048(6) 0.031(5) 0.004(5) 0.002(4) 0.002(5) C(2) 0.037(6) 0.045(7) 0.049(6) 0.017(5) -0.011(5) -0.006(5) C(3) 0.021(5) 0.032(6) 0.048(6) -0.007(5) 0.000(4) 0.002(5) C(4) 0.036(6) 0.050(7) 0.042(6) 0.003(5) 0.012(5) -0.008(5) C(5) 0.041(7) 0.035(7) 0.069(8) 0.000(5) 0.001(6) -0.003(5) C(6) 0.062(8) 0.038(7) 0.075(9) -0.002(6) -0.006(7) 0.013(6) C(7) 0.051(8) 0.058(8) 0.068(8) 0.003(6) 0.014(6) 0.020(7) C(8) 0.055(7) 0.032(6) 0.045(6) 0.004(5) 0.010(5) 0.005(5) C(9) 0.024(6) 0.041(6) 0.065(7) 0.004(5) -0.001(5) 0.001(5) C(10) 0.024(6) 0.040(6) 0.064(7) 0.007(5) -0.006(5) 0.002(5) C(11) 0.046(7) 0.045(7) 0.064(8) 0.000(6) -0.010(6) -0.001(6) C(12) 0.055(8) 0.048(7) 0.058(7) 0.002(6) 0.000(6) 0.009(6) C(13) 0.030(6) 0.062(7) 0.032(6) 0.005(5) 0.001(4) -0.003(5) C(14) 0.025(6) 0.044(6) 0.051(7) 0.001(5) 0.001(5) -0.009(5) C(15) 0.060(8) 0.042(7) 0.049(7) 0.001(6) 0.004(6) -0.006(5) C(16) 0.052(8) 0.050(7) 0.059(7) 0.011(6) 0.013(6) 0.004(6) C(17) 0.053(7) 0.053(7) 0.037(6) 0.000(6) -0.002(5) 0.004(5) C(18) 0.082(9) 0.059(8) 0.051(7) -0.021(7) 0.013(6) 0.011(6) C(19) 0.057(8) 0.056(7) 0.047(7) -0.009(6) 0.016(6) -0.007(5) C(20) 0.059(8) 0.057(8) 0.058(8) -0.005(6) 0.006(6) -0.016(6) C(21) 0.035(6) 0.055(7) 0.044(6) -0.005(5) 0.010(5) -0.002(5) C(22) 0.027(6) 0.052(7) 0.046(6) -0.001(5) 0.004(4) -0.003(5) C(23) 0.048(7) 0.046(7) 0.074(8) -0.011(6) 0.003(6) -0.006(6) C(24) 0.023(6) 0.10(1) 0.087(9) -0.015(6) 0.007(6) -0.013(8) C(25) 0.027(6) 0.075(8) 0.042(6) 0.006(6) -0.008(5) 0.004(6) C(26) 0.043(7) 0.13(1) 0.043(7) 0.002(7) -0.006(5) -0.010(7) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SAPI91 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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 Ru(1) P(1) 2.39(3) . . yes Ru(1) P(2) 2.328(3) . . yes Ru(1) C(1) 2.16(2) . . yes Ru(1) C(2) 2.07(1) . . yes Ru(1) C(9) 2.271(10) . . yes Ru(1) C(10) 2.30(1) . . yes Ru(1) C(13) 2.18(1) . . yes Ru(1) C(14) 2.19(1) . . yes P(1) C(17) 1.85(2) . . yes P(1) C(19) 1.83(1) . . yes P(1) C(21) 1.86(1) . . yes P(2) C(22) 1.83(2) . . yes P(2) C(23) 1.83(1) . . yes P(2) C(25) 1.83(2) . . yes O(1) C(2) 1.39(1) . . yes O(1) C(3) 1.35(1) . . yes C(1) C(2) 1.45(2) . . yes C(1) H(2) 0.950 . . no C(1) H(3) 0.950 . . no C(2) H(4) 0.563 . . no C(3) C(4) 1.34(1) . . yes C(3) C(8) 1.42(2) . . yes C(4) C(5) 1.36(1) . . yes C(4) H(5) 0.928 . . no C(5) C(6) 1.40(2) . . yes C(5) H(6) 1.134 . . no C(6) C(7) 1.37(2) . . yes C(6) H(1) 0.961 . . no C(7) C(8) 1.39(1) . . yes C(7) H(7) 0.949 . . no C(8) H(8) 0.951 . . no C(9) C(10) 1.45(3) . . yes C(9) C(16) 1.50(2) . . yes C(9) H(9) 1.110 . . no C(10) C(11) 1.49(2) . . yes C(10) H(10) 1.052 . . no C(11) C(12) 1.53(2) . . yes C(11) H(11) 0.951 . . no C(11) H(12) 0.950 . . no C(12) C(13) 1.52(2) . . yes C(12) H(13) 0.950 . . no C(12) H(14) 0.950 . . no C(13) C(14) 1.36(2) . . yes C(13) H(15) 0.746 . . no C(14) C(15) 1.53(2) . . yes C(14) H(16) 1.088 . . no C(15) C(16) 1.52(2) . . yes C(15) H(17) 0.950 . . no C(15) H(18) 0.950 . . no C(16) H(19) 0.949 . . no C(16) H(20) 0.950 . . no C(17) C(18) 1.52(2) . . yes C(17) H(21) 0.950 . . no C(17) H(22) 0.950 . . no C(18) H(23) 0.950 . . no C(18) H(24) 0.950 . . no C(18) H(25) 0.950 . . no C(19) C(20) 1.53(2) . . yes C(19) H(26) 0.822 . . no C(19) H(27) 0.952 . . no C(20) H(28) 0.951 . . no C(20) H(29) 0.950 . . no C(20) H(30) 0.948 . . no C(21) C(22) 1.53(2) . . yes C(21) H(31) 0.950 . . no C(21) H(32) 0.950 . . no C(22) H(33) 0.950 . . no C(22) H(34) 0.950 . . no C(23) C(24) 1.56(2) . . yes C(23) H(35) 0.950 . . no C(23) H(36) 0.949 . . no C(24) H(37) 0.951 . . no C(24) H(38) 0.950 . . no C(24) H(39) 0.949 . . no C(25) C(26) 1.52(2) . . yes C(25) H(40) 0.949 . . no C(25) H(41) 0.948 . . no C(26) H(42) 0.978 . . no C(26) H(43) 0.945 . . no C(26) H(44) 0.940 . . 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 P(1) Ru(1) P(2) 81.4(3) . 1_555 1_555 yes P(1) Ru(1) C(1) 128.3(7) . 1_555 1_555 yes P(1) Ru(1) C(2) 89.7(5) . 1_555 1_555 yes P(1) Ru(1) C(9) 116.4(3) . 1_555 1_555 yes P(1) Ru(1) C(10) 82.1(7) . 1_555 1_555 yes P(1) Ru(1) C(13) 100.5(4) . 1_555 1_555 yes P(1) Ru(1) C(14) 135.4(4) . 1_555 1_555 yes P(2) Ru(1) C(1) 88.5(3) . 1_555 1_555 yes P(2) Ru(1) C(2) 92.3(3) . 1_555 1_555 yes P(2) Ru(1) C(9) 161.9(4) . 1_555 1_555 yes P(2) Ru(1) C(10) 160.4(4) . 1_555 1_555 yes P(2) Ru(1) C(13) 94.9(3) . 1_555 1_555 yes P(2) Ru(1) C(14) 90.5(3) . 1_555 1_555 yes C(1) Ru(1) C(2) 40.0(4) . 1_555 1_555 yes C(1) Ru(1) C(9) 77.9(4) . 1_555 1_555 yes C(1) Ru(1) C(10) 110.1(5) . 1_555 1_555 yes C(1) Ru(1) C(13) 130.9(5) . 1_555 1_555 yes C(1) Ru(1) C(14) 95.0(9) . 1_555 1_555 yes C(2) Ru(1) C(9) 85.0(4) . 1_555 1_555 yes C(2) Ru(1) C(10) 98.1(4) . 1_555 1_555 yes C(2) Ru(1) C(13) 168.3(4) . 1_555 1_555 yes C(2) Ru(1) C(14) 134.7(7) . 1_555 1_555 yes C(9) Ru(1) C(10) 36.9(6) . 1_555 1_555 yes C(9) Ru(1) C(13) 85.2(4) . 1_555 1_555 yes C(9) Ru(1) C(14) 78.9(4) . 1_555 1_555 yes C(10) Ru(1) C(13) 77.8(4) . 1_555 1_555 yes C(10) Ru(1) C(14) 93.8(5) . 1_555 1_555 yes C(13) Ru(1) C(14) 36.2(6) . 1_555 1_555 yes Ru(1) P(1) C(17) 127.2(8) . 1_555 1_555 yes Ru(1) P(1) C(19) 113.8(4) . 1_555 1_555 yes Ru(1) P(1) C(21) 110.8(4) . 1_555 1_555 yes C(17) P(1) C(19) 100.2(7) . 1_555 1_555 yes C(17) P(1) C(21) 98.5(5) . 1_555 1_555 yes C(19) P(1) C(21) 103.1(5) . 1_555 1_555 yes Ru(1) P(2) C(22) 109.6(5) . 1_555 1_555 yes Ru(1) P(2) C(23) 115.9(4) . 1_555 1_555 yes Ru(1) P(2) C(25) 121.6(4) . 1_555 1_555 yes C(22) P(2) C(23) 102.3(6) . 1_555 1_555 yes C(22) P(2) C(25) 101(1) . 1_555 1_555 yes C(23) P(2) C(25) 103.7(5) . 1_555 1_555 yes C(2) O(1) C(3) 121.1(8) . 1_555 1_555 yes Ru(1) C(1) C(2) 66(1) . 1_555 1_555 yes Ru(1) C(1) H(2) 118.8 . 1_555 1_555 no Ru(1) C(1) H(3) 118.8 . 1_555 1_555 no C(2) C(1) H(2) 119.0 . 1_555 1_555 no C(2) C(1) H(3) 118.9 . 1_555 1_555 no H(2) C(1) H(3) 109.5 . 1_555 1_555 no Ru(1) C(2) O(1) 124.4(7) . 1_555 1_555 yes Ru(1) C(2) C(1) 73.6(8) . 1_555 1_555 yes Ru(1) C(2) H(4) 125.2 . 1_555 1_555 no O(1) C(2) C(1) 118.8(8) . 1_555 1_555 yes O(1) C(2) H(4) 109.9 . 1_555 1_555 no C(1) C(2) H(4) 88.3 . 1_555 1_555 no O(1) C(3) C(4) 119(1) . 1_555 1_555 yes O(1) C(3) C(8) 121.6(9) . 1_555 1_555 yes C(4) C(3) C(8) 118.5(10) . 1_555 1_555 yes C(3) C(4) C(5) 124(1) . 1_555 1_555 yes C(3) C(4) H(5) 120.5 . 1_555 1_555 no C(5) C(4) H(5) 114.4 . 1_555 1_555 no C(4) C(5) C(6) 117.7(10) . 1_555 1_555 yes C(4) C(5) H(6) 140.4 . 1_555 1_555 no C(6) C(5) H(6) 101.6 . 1_555 1_555 no C(5) C(6) C(7) 118(1) . 1_555 1_555 yes C(5) C(6) H(1) 120.7 . 1_555 1_555 no C(7) C(6) H(1) 120.4 . 1_555 1_555 no C(6) C(7) C(8) 122(1) . 1_555 1_555 yes C(6) C(7) H(7) 118.5 . 1_555 1_555 no C(8) C(7) H(7) 118.8 . 1_555 1_555 no C(3) C(8) C(7) 117.4(10) . 1_555 1_555 yes C(3) C(8) H(8) 121.4 . 1_555 1_555 no C(7) C(8) H(8) 121.2 . 1_555 1_555 no Ru(1) C(9) C(10) 72.5(6) . 1_555 1_555 yes Ru(1) C(9) C(16) 112.6(7) . 1_555 1_555 yes Ru(1) C(9) H(9) 102.3 . 1_555 1_555 no C(10) C(9) C(16) 122(1) . 1_555 1_555 yes C(10) C(9) H(9) 116.7 . 1_555 1_555 no C(16) C(9) H(9) 117.5 . 1_555 1_555 no Ru(1) C(10) C(9) 70.6(7) . 1_555 1_555 yes Ru(1) C(10) C(11) 111.9(7) . 1_555 1_555 yes Ru(1) C(10) H(10) 94.9 . 1_555 1_555 no C(9) C(10) C(11) 120.6(10) . 1_555 1_555 yes C(9) C(10) H(10) 114.6 . 1_555 1_555 no C(11) C(10) H(10) 123.7 . 1_555 1_555 no C(10) C(11) C(12) 114(1) . 1_555 1_555 yes C(10) C(11) H(11) 108.1 . 1_555 1_555 no C(10) C(11) H(12) 108.3 . 1_555 1_555 no C(12) C(11) H(11) 108.3 . 1_555 1_555 no C(12) C(11) H(12) 108.3 . 1_555 1_555 no H(11) C(11) H(12) 109.4 . 1_555 1_555 no C(11) C(12) C(13) 113.7(9) . 1_555 1_555 yes C(11) C(12) H(13) 108.4 . 1_555 1_555 no C(11) C(12) H(14) 108.3 . 1_555 1_555 no C(13) C(12) H(13) 108.5 . 1_555 1_555 no C(13) C(12) H(14) 108.4 . 1_555 1_555 no H(13) C(12) H(14) 109.5 . 1_555 1_555 no Ru(1) C(13) C(12) 116.8(7) . 1_555 1_555 yes Ru(1) C(13) C(14) 72.3(6) . 1_555 1_555 yes Ru(1) C(13) H(15) 110.7 . 1_555 1_555 no C(12) C(13) C(14) 124.8(10) . 1_555 1_555 yes C(12) C(13) H(15) 97.6 . 1_555 1_555 no C(14) C(13) H(15) 131.8 . 1_555 1_555 no Ru(1) C(14) C(13) 71.5(9) . 1_555 1_555 yes Ru(1) C(14) C(15) 110.5(8) . 1_555 1_555 yes Ru(1) C(14) H(16) 105.4 . 1_555 1_555 no C(13) C(14) C(15) 124(1) . 1_555 1_555 yes C(13) C(14) H(16) 120.0 . 1_555 1_555 no C(15) C(14) H(16) 113.1 . 1_555 1_555 no C(14) C(15) C(16) 113(1) . 1_555 1_555 yes C(14) C(15) H(17) 108.6 . 1_555 1_555 no C(14) C(15) H(18) 108.5 . 1_555 1_555 no C(16) C(15) H(17) 108.5 . 1_555 1_555 no C(16) C(15) H(18) 108.4 . 1_555 1_555 no H(17) C(15) H(18) 109.5 . 1_555 1_555 no C(9) C(16) C(15) 113.4(9) . 1_555 1_555 yes C(9) C(16) H(19) 108.5 . 1_555 1_555 no C(9) C(16) H(20) 108.4 . 1_555 1_555 no C(15) C(16) H(19) 108.6 . 1_555 1_555 no C(15) C(16) H(20) 108.5 . 1_555 1_555 no H(19) C(16) H(20) 109.5 . 1_555 1_555 no P(1) C(17) C(18) 114.9(8) . 1_555 1_555 yes P(1) C(17) H(21) 108.1 . 1_555 1_555 no P(1) C(17) H(22) 108.1 . 1_555 1_555 no C(18) C(17) H(21) 108.1 . 1_555 1_555 no C(18) C(17) H(22) 108.1 . 1_555 1_555 no H(21) C(17) H(22) 109.4 . 1_555 1_555 no C(17) C(18) H(23) 109.4 . 1_555 1_555 no C(17) C(18) H(24) 109.4 . 1_555 1_555 no C(17) C(18) H(25) 109.5 . 1_555 1_555 no H(23) C(18) H(24) 109.5 . 1_555 1_555 no H(23) C(18) H(25) 109.5 . 1_555 1_555 no H(24) C(18) H(25) 109.5 . 1_555 1_555 no P(1) C(19) C(20) 119.7(8) . 1_555 1_555 yes P(1) C(19) H(26) 98.3 . 1_555 1_555 no P(1) C(19) H(27) 103.0 . 1_555 1_555 no C(20) C(19) H(26) 109.3 . 1_555 1_555 no C(20) C(19) H(27) 110.1 . 1_555 1_555 no H(26) C(19) H(27) 116.4 . 1_555 1_555 no C(19) C(20) H(28) 109.3 . 1_555 1_555 no C(19) C(20) H(29) 109.4 . 1_555 1_555 no C(19) C(20) H(30) 109.5 . 1_555 1_555 no H(28) C(20) H(29) 109.4 . 1_555 1_555 no H(28) C(20) H(30) 109.5 . 1_555 1_555 no H(29) C(20) H(30) 109.6 . 1_555 1_555 no P(1) C(21) C(22) 109.5(8) . 1_555 1_555 yes P(1) C(21) H(31) 109.4 . 1_555 1_555 no P(1) C(21) H(32) 109.4 . 1_555 1_555 no C(22) C(21) H(31) 109.5 . 1_555 1_555 no C(22) C(21) H(32) 109.5 . 1_555 1_555 no H(31) C(21) H(32) 109.5 . 1_555 1_555 no P(2) C(22) C(21) 110(1) . 1_555 1_555 yes P(2) C(22) H(33) 109.4 . 1_555 1_555 no P(2) C(22) H(34) 109.3 . 1_555 1_555 no C(21) C(22) H(33) 109.3 . 1_555 1_555 no C(21) C(22) H(34) 109.3 . 1_555 1_555 no H(33) C(22) H(34) 109.5 . 1_555 1_555 no P(2) C(23) C(24) 117.1(8) . 1_555 1_555 yes P(2) C(23) H(35) 107.5 . 1_555 1_555 no P(2) C(23) H(36) 107.5 . 1_555 1_555 no C(24) C(23) H(35) 107.5 . 1_555 1_555 no C(24) C(23) H(36) 107.5 . 1_555 1_555 no H(35) C(23) H(36) 109.5 . 1_555 1_555 no C(23) C(24) H(37) 109.4 . 1_555 1_555 no C(23) C(24) H(38) 109.4 . 1_555 1_555 no C(23) C(24) H(39) 109.4 . 1_555 1_555 no H(37) C(24) H(38) 109.5 . 1_555 1_555 no H(37) C(24) H(39) 109.5 . 1_555 1_555 no H(38) C(24) H(39) 109.6 . 1_555 1_555 no P(2) C(25) C(26) 116(1) . 1_555 1_555 yes P(2) C(25) H(40) 107.9 . 1_555 1_555 no P(2) C(25) H(41) 107.9 . 1_555 1_555 no C(26) C(25) H(40) 106.5 . 1_555 1_555 no C(26) C(25) H(41) 107.8 . 1_555 1_555 no H(40) C(25) H(41) 109.7 . 1_555 1_555 no C(25) C(26) H 108.7 . 1_555 1_555 yes C(25) C(26) H(42) 108.7 . 1_555 1_555 no C(25) C(26) H(43) 110.7 . 1_555 1_555 no C(25) C(26) H(44) 111.0 . 1_555 1_555 no H C(26) H(42) 0.2 . 1_555 1_555 no H C(26) H(43) 107.7 . 1_555 1_555 no H C(26) H(44) 107.9 . 1_555 1_555 no H(42) C(26) H(43) 107.6 . 1_555 1_555 no H(42) C(26) H(44) 108.0 . 1_555 1_555 no H(43) C(26) H(44) 110.8 . 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 Ru(1) P(1) C(17) C(18) 57.4(10) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(19) C(20) -174.9(8) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(21) C(22) 25.8(9) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(22) C(21) 46.0(7) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(23) C(24) -177.6(7) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(25) C(26) -68.9(9) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) O(1) 120.6(10) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) O(1) C(3) 172.6(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(9) C(10) C(11) -104.5(9) 1_555 1_555 1_555 1_555 yes Ru(1) C(9) C(16) C(15) -11(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(10) C(9) C(16) 106.0(9) 1_555 1_555 1_555 1_555 yes Ru(1) C(10) C(11) C(12) -26(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(13) C(12) C(11) -5(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(13) C(14) C(15) -102.7(10) 1_555 1_555 1_555 1_555 yes Ru(1) C(14) C(13) C(12) 110(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(14) C(15) C(16) -37(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(22) -22.4(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(23) 92.6(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(25) -139.9(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -17.5(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) O(1) 52.4(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 166.3(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(9) C(10) -23.4(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(9) C(16) -142.0(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(10) C(9) 158.9(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(10) C(11) -84.9(8) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(13) C(12) 73.0(10) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(13) C(14) -166.3(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(14) C(13) 19.3(8) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(14) C(15) 139.8(6) 1_555 1_555 1_555 1_555 yes P(1) C(21) C(22) P(2) -44.6(8) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(17) -118.5(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(19) 116.3(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(21) 0.7(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) -95.4(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) O(1) -29.0(9) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) 84.9(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(9) C(10) 167.3(7) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(9) C(16) 48(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(10) C(9) -168.2(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(10) C(11) -52(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(13) C(12) 155.2(8) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(13) C(14) -84.1(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(14) C(13) 97.6(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(14) C(15) -141.9(8) 1_555 1_555 1_555 1_555 yes O(1) C(2) Ru(1) C(1) -114.0(10) 1_555 1_555 1_555 1_555 yes O(1) C(2) Ru(1) C(9) 168.9(8) 1_555 1_555 1_555 1_555 yes O(1) C(2) Ru(1) C(10) 134.3(10) 1_555 1_555 1_555 1_555 yes O(1) C(2) Ru(1) C(13) -157(1) 1_555 1_555 1_555 1_555 yes O(1) C(2) Ru(1) C(14) -122.0(8) 1_555 1_555 1_555 1_555 yes O(1) C(3) C(4) C(5) -180.0(9) 1_555 1_555 1_555 1_555 yes O(1) C(3) C(8) C(7) 179.6(9) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(17) 160.3(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(19) 35.1(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(21) -80.5(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(22) 106.7(10) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(23) -138.3(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(25) -10.7(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(9) C(10) -150.4(7) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(9) C(16) 91(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(10) C(9) 31.0(7) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(10) C(11) 147.1(8) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(13) C(12) -112.5(9) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(13) C(14) 8.1(8) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(14) C(13) -173.8(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(14) C(15) -53.4(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(9) -77.1(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(10) -111.7(7) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(13) -43(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(14) -8.1(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) O(1) C(3) 83(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(17) 149.2(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(19) 23.9(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(21) -91.6(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(22) 66.9(8) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(23) -178.1(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(25) -50.6(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(9) C(10) -110.6(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(9) C(16) 130.8(10) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(10) C(9) 70.4(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(10) C(11) -173.4(8) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(13) C(12) -77(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(13) C(14) 43(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(14) C(13) -168.6(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(14) C(15) -48.2(9) 1_555 1_555 1_555 1_555 yes C(2) O(1) C(3) C(4) 153.4(9) 1_555 1_555 1_555 1_555 yes C(2) O(1) C(3) C(8) -27(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(9) 96.7(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(10) 78.3(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(13) 169.4(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(14) 174.3(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 0(1) 1_555 1_555 1_555 1_555 yes C(3) C(8) C(7) C(6) 1(1) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(8) C(7) -1(1) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 1(1) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) 0(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) -1(1) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) P(1) C(17) 64.9(5) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) P(1) C(19) -60.3(5) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) P(1) C(21) -175.9(5) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) P(2) C(22) 147.9(10) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) P(2) C(23) -97.1(10) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) P(2) C(25) 30(1) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) C(10) C(11) 116(1) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) C(13) C(12) -43.0(10) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) C(13) C(14) 77.7(6) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) C(14) C(13) -97.2(6) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) C(14) C(15) 23.3(7) 1_555 1_555 1_555 1_555 yes C(9) C(10) Ru(1) C(13) -98.4(6) 1_555 1_555 1_555 1_555 yes C(9) C(10) Ru(1) C(14) -65.7(8) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 53(1) 1_555 1_555 1_555 1_555 yes C(9) C(16) C(15) C(14) 32(1) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) P(1) C(17) 51.0(5) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) P(1) C(19) -74.3(5) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) P(1) C(21) 170.1(4) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) P(2) C(22) -55(1) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) P(2) C(23) 59.7(9) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) P(2) C(25) -172.8(9) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) C(9) C(16) -118(1) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) C(13) C(12) -6.4(7) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) C(13) C(14) 114.3(7) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) C(14) C(13) -63.3(7) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) C(14) C(15) 57.2(9) 1_555 1_555 1_555 1_555 yes C(10) C(9) Ru(1) C(13) 76.0(6) 1_555 1_555 1_555 1_555 yes C(10) C(9) Ru(1) C(14) 112.0(8) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(16) C(15) -94(1) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) 21(1) 1_555 1_555 1_555 1_555 yes C(11) C(10) Ru(1) C(13) 17.7(8) 1_555 1_555 1_555 1_555 yes C(11) C(10) Ru(1) C(14) 50.4(10) 1_555 1_555 1_555 1_555 yes C(11) C(10) C(9) C(16) 1(1) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -91(1) 1_555 1_555 1_555 1_555 yes C(12) C(13) Ru(1) C(14) -120(1) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 7(1) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) P(1) C(17) -25.0(5) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) P(1) C(19) -150.2(5) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) P(1) C(21) 94.2(5) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) P(2) C(22) -122.4(7) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) P(2) C(23) -7.3(5) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) P(2) C(25) 120.2(6) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) C(9) C(16) -42.6(9) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) C(14) C(15) 120(1) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 43(1) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) P(1) C(17) -36.5(6) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) P(1) C(19) -161.7(5) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) P(1) C(21) 82.7(5) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) P(2) C(22) -158.4(5) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) P(2) C(23) -43.3(8) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) P(2) C(25) 84.2(9) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) C(9) C(16) -6.6(7) 1_555 1_555 1_555 1_555 yes C(17) P(1) C(19) C(20) 46(1) 1_555 1_555 1_555 1_555 yes C(17) P(1) C(21) C(22) 161.1(7) 1_555 1_555 1_555 1_555 yes C(18) C(17) P(1) C(19) -172.0(8) 1_555 1_555 1_555 1_555 yes C(18) C(17) P(1) C(21) -66.9(9) 1_555 1_555 1_555 1_555 yes C(19) P(1) C(21) C(22) -96.3(9) 1_555 1_555 1_555 1_555 yes C(20) C(19) P(1) C(21) -54.8(10) 1_555 1_555 1_555 1_555 yes C(21) C(22) P(2) C(23) -77.5(8) 1_555 1_555 1_555 1_555 yes C(21) C(22) P(2) C(25) 175.6(7) 1_555 1_555 1_555 1_555 yes C(22) P(2) C(23) C(24) -58(1) 1_555 1_555 1_555 1_555 yes C(22) P(2) C(25) C(26) 169.6(8) 1_555 1_555 1_555 1_555 yes C(23) P(2) C(25) C(26) 63.8(9) 1_555 1_555 1_555 1_555 yes C(24) C(23) P(2) C(25) 46(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C(22) C(22) 3.54(2) . 3_667 ? #------------------------------------------------------------------------------ #=== END #------------------------------------------------------------------------------ data_Compound2b #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C26 H44 P2 S Ru ' _chemical_formula_moiety 'C26 H44 P2 S Ru ' _chemical_formula_weight 551.71 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 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 _cell_length_a 10.71(1) _cell_length_b 25.62(1) _cell_length_c 9.55(1) _cell_angle_alpha 89 _cell_angle_beta 97.24(9) _cell_angle_gamma 89 _cell_volume 2599(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 14.8 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 113.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.410 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.819 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.708 _exptl_absorpt_correction_T_max 0.978 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo Ka' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method w _diffrn_reflns_number 4828 _diffrn_reflns_av_R_equivalents 0.058 _diffrn_reflns_theta_max 25.05 _diffrn_measured_fraction_theta_max 0.9943 _diffrn_reflns_theta_full 25.05 _diffrn_measured_fraction_theta_full 0.9943 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.15 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4574 _reflns_number_gt 3427 _reflns_threshold_expression F^2^>3.0s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0370 _refine_ls_wR_factor_ref 0.0414 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3427 _refine_ls_number_parameters 271 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_weighting_scheme unit _refine_ls_shift/su_max 0.2725 _refine_diff_density_max 0.67 _refine_diff_density_min -1.12 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; 'S' 'S' 0.125 0.123 ;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) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.72922(4) -0.37511(1) 0.64547(4) 0.01569(9) Uani 1.00 d . . . S(1) S 0.7721(1) -0.50845(5) 0.6680(1) 0.0257(3) Uani 1.00 d . . . P(1) P 0.7609(1) -0.39962(5) 0.4118(1) 0.0201(3) Uani 1.00 d . . . P(2) P 0.9453(1) -0.38873(5) 0.6855(1) 0.0188(3) Uani 1.00 d . . . C(1) C 0.7066(5) -0.4233(2) 0.8262(5) 0.022(1) Uani 1.00 d . . . C(2) C 0.6754(5) -0.4541(2) 0.7002(5) 0.020(1) Uani 1.00 d . . . C(3) C 0.7139(4) -0.5623(2) 0.7573(5) 0.021(1) Uani 1.00 d . . . C(4) C 0.7387(5) -0.6122(2) 0.7083(5) 0.023(1) Uani 1.00 d . . . C(5) C 0.7005(5) -0.6561(2) 0.7744(5) 0.025(1) Uani 1.00 d . . . C(6) C 0.6354(5) -0.6511(2) 0.8908(5) 0.028(1) Uani 1.00 d . . . C(7) C 0.6099(5) -0.6014(2) 0.9406(5) 0.028(1) Uani 1.00 d . . . C(8) C 0.6489(5) -0.5572(2) 0.8752(6) 0.027(1) Uani 1.00 d . . . C(9) C 0.5292(4) -0.3570(2) 0.6798(6) 0.024(1) Uani 1.00 d . . . C(10) C 0.5360(5) -0.3515(2) 0.5350(5) 0.024(1) Uani 1.00 d . . . C(11) C 0.5389(5) -0.2979(2) 0.4668(5) 0.027(1) Uani 1.00 d . . . C(12) C 0.6392(5) -0.2613(2) 0.5430(5) 0.023(1) Uani 1.00 d . . . C(13) C 0.7504(5) -0.2901(2) 0.6245(5) 0.023(1) Uani 1.00 d . . . C(14) C 0.7550(4) -0.3035(2) 0.7688(5) 0.021(1) Uani 1.00 d . . . C(15) C 0.6471(5) -0.2944(2) 0.8564(5) 0.025(1) Uani 1.00 d . . . C(16) C 0.5188(5) -0.3111(2) 0.7774(6) 0.027(1) Uani 1.00 d . . . C(17) C 0.7408(5) -0.3579(2) 0.2518(5) 0.026(1) Uani 1.00 d . . . C(18) C 0.8169(6) -0.3072(2) 0.2614(6) 0.033(2) Uani 1.00 d . . . C(19) C 0.6626(6) -0.4556(2) 0.3416(6) 0.033(2) Uani 1.00 d . . . C(20) C 0.6883(6) -0.4816(2) 0.2075(7) 0.043(2) Uani 1.00 d . . . C(21) C 0.9261(5) -0.4198(2) 0.4051(5) 0.028(1) Uani 1.00 d . . . C(22) C 0.9953(5) -0.4330(2) 0.5515(5) 0.023(1) Uani 1.00 d . . . C(23) C 1.0459(5) -0.3310(2) 0.6659(6) 0.027(1) Uani 1.00 d . . . C(24) C 1.1892(5) -0.3394(2) 0.6957(6) 0.036(2) Uani 1.00 d . . . C(25) C 1.0201(5) -0.4184(2) 0.8500(5) 0.026(1) Uani 1.00 d . . . C(26) C 1.0139(5) -0.3855(2) 0.9810(6) 0.034(2) Uani 1.00 d . . . H(1) H 0.6321 -0.4084 0.8877 0.0357 Uiso 1.00 calc . . . H(2) H 0.7827 -0.4360 0.8961 0.0357 Uiso 1.00 calc . . . H(3) H 0.5843 -0.4733 0.6655 0.0357 Uiso 1.00 calc . . . H(4) H 0.7885 -0.6165 0.6241 0.0357 Uiso 1.00 calc . . . H(5) H 0.7142 -0.6962 0.7541 0.0357 Uiso 1.00 calc . . . H(6) H 0.6232 -0.6809 0.9659 0.0357 Uiso 1.00 calc . . . H(7) H 0.5831 -0.5928 1.0307 0.0357 Uiso 1.00 calc . . . H(8) H 0.6262 -0.5244 0.9187 0.0357 Uiso 1.00 calc . . . H(9) H 0.4917 -0.3904 0.7094 0.0357 Uiso 1.00 calc . . . H(10) H 0.5029 -0.3845 0.4694 0.0357 Uiso 1.00 calc . . . H(11) H 0.5541 -0.3010 0.3672 0.0357 Uiso 1.00 calc . . . H(12) H 0.4492 -0.2768 0.4675 0.0357 Uiso 1.00 calc . . . H(13) H 0.6653 -0.2342 0.4656 0.0357 Uiso 1.00 calc . . . H(14) H 0.6038 -0.2378 0.6111 0.0357 Uiso 1.00 calc . . . H(15) H 0.8233 -0.2845 0.5671 0.0357 Uiso 1.00 calc . . . H(16) H 0.8354 -0.3039 0.8327 0.0357 Uiso 1.00 calc . . . H(17) H 0.6664 -0.3094 0.9557 0.0357 Uiso 1.00 calc . . . H(18) H 0.6306 -0.2602 0.8722 0.0357 Uiso 1.00 calc . . . H(19) H 0.4801 -0.2781 0.7260 0.0357 Uiso 1.00 calc . . . H(20) H 0.4473 -0.3229 0.8466 0.0357 Uiso 1.00 calc . . . H(21) H 0.7547 -0.3792 0.1660 0.0357 Uiso 1.00 calc . . . H(22) H 0.6562 -0.3521 0.2324 0.0357 Uiso 1.00 calc . . . H(23) H 0.7865 -0.2848 0.1811 0.0357 Uiso 1.00 calc . . . H(24) H 0.9063 -0.3205 0.2703 0.0357 Uiso 1.00 calc . . . H(25) H 0.7839 -0.2847 0.3363 0.0357 Uiso 1.00 calc . . . H(26) H 0.5716 -0.4455 0.3489 0.0357 Uiso 1.00 calc . . . H(27) H 0.6550 -0.4787 0.4117 0.0357 Uiso 1.00 calc . . . H(28) H 0.6949 -0.4558 0.1364 0.0526 Uiso 1.00 calc . . . H(29) H 0.6195 -0.5044 0.1747 0.0526 Uiso 1.00 calc . . . H(30) H 0.7632 -0.5012 0.2224 0.0526 Uiso 1.00 calc . . . H(31) H 0.9301 -0.4477 0.3311 0.0357 Uiso 1.00 calc . . . H(32) H 0.9828 -0.3858 0.3635 0.0357 Uiso 1.00 calc . . . H(33) H 1.0887 -0.4328 0.5456 0.0357 Uiso 1.00 calc . . . H(34) H 0.9683 -0.4670 0.5769 0.0357 Uiso 1.00 calc . . . H(35) H 1.0259 -0.3170 0.5592 0.0357 Uiso 1.00 calc . . . H(36) H 1.0145 -0.3013 0.7233 0.0357 Uiso 1.00 calc . . . H(37) H 1.2337 -0.3026 0.6760 0.0357 Uiso 1.00 calc . . . H(38) H 1.2126 -0.3489 0.7966 0.0357 Uiso 1.00 calc . . . H(39) H 1.2186 -0.3646 0.6437 0.0357 Uiso 1.00 calc . . . H(40) H 0.9720 -0.4504 0.8694 0.0357 Uiso 1.00 calc . . . H(41) H 1.1068 -0.4263 0.8341 0.0357 Uiso 1.00 calc . . . H(42) H 1.0618 -0.3527 0.9712 0.0357 Uiso 1.00 calc . . . H(43) H 1.0405 -0.4045 1.0682 0.0357 Uiso 1.00 calc . . . H(44) H 0.9315 -0.3734 0.9932 0.0357 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 Ru(1) 0.0170(2) 0.0120(2) 0.0171(2) 0.0002(2) -0.0015(1) -0.0001(2) S(1) 0.0322(7) 0.0157(6) 0.0308(7) -0.0011(5) 0.0104(6) 0.0001(5) P(1) 0.0252(7) 0.0162(6) 0.0181(6) -0.0012(5) -0.0002(5) -0.0003(5) P(2) 0.0170(6) 0.0165(6) 0.0219(6) 0.0016(5) -0.0014(5) -0.0009(5) C(1) 0.030(3) 0.016(2) 0.019(2) 0.002(2) 0.005(2) 0.002(2) C(2) 0.024(3) 0.014(2) 0.021(2) -0.004(2) 0.003(2) 0.004(2) C(3) 0.020(3) 0.017(2) 0.024(3) -0.003(2) -0.003(2) 0.001(2) C(4) 0.027(3) 0.016(3) 0.023(2) 0.001(2) -0.003(2) -0.003(2) C(5) 0.027(3) 0.019(2) 0.027(3) -0.001(2) -0.006(2) 0.002(2) C(6) 0.036(3) 0.021(3) 0.025(3) -0.001(2) -0.001(2) 0.005(2) C(7) 0.034(3) 0.024(3) 0.027(3) 0.001(2) 0.008(2) 0.005(2) C(8) 0.028(3) 0.017(2) 0.033(3) 0.002(2) 0.002(2) -0.002(2) C(9) 0.013(2) 0.022(3) 0.036(3) 0.003(2) -0.001(2) -0.002(2) C(10) 0.023(3) 0.013(2) 0.033(3) 0.003(2) -0.011(2) 0.002(2) C(11) 0.032(3) 0.022(3) 0.025(3) 0.004(2) -0.008(2) 0.000(2) C(12) 0.027(3) 0.014(2) 0.027(3) 0.003(2) -0.003(2) 0.001(2) C(13) 0.023(3) 0.014(2) 0.031(3) 0.002(2) -0.002(2) 0.000(2) C(14) 0.024(3) 0.016(2) 0.023(3) 0.000(2) -0.003(2) -0.007(2) C(15) 0.030(3) 0.018(3) 0.026(3) 0.007(2) 0.000(2) -0.003(2) C(16) 0.025(3) 0.023(3) 0.035(3) 0.009(2) 0.009(2) 0.001(2) C(17) 0.029(3) 0.027(3) 0.020(2) -0.006(2) -0.004(2) 0.002(2) C(18) 0.049(4) 0.022(3) 0.030(3) -0.005(2) 0.006(3) 0.004(2) C(19) 0.050(3) 0.024(3) 0.025(3) -0.011(3) 0.005(2) 0.001(2) C(20) 0.047(4) 0.034(3) 0.048(4) -0.007(3) 0.002(3) -0.022(3) C(21) 0.034(3) 0.030(3) 0.022(3) 0.009(2) 0.006(2) -0.003(2) C(22) 0.023(3) 0.021(3) 0.027(3) 0.001(2) 0.004(2) -0.002(2) C(23) 0.015(2) 0.023(3) 0.044(3) -0.002(2) 0.005(2) -0.004(2) C(24) 0.018(3) 0.040(3) 0.048(4) -0.005(2) -0.001(2) -0.007(3) C(25) 0.022(3) 0.030(3) 0.025(3) 0.006(2) 0.000(2) 0.001(2) C(26) 0.036(3) 0.036(3) 0.028(3) 0.004(2) -0.005(2) -0.002(2) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SAPI91 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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 Ru(1) P(1) 2.383(1) . . yes Ru(1) P(2) 2.324(3) . . yes Ru(1) C(1) 2.160(5) . . yes Ru(1) C(2) 2.185(4) . . yes Ru(1) C(9) 2.256(5) . . yes Ru(1) C(10) 2.283(5) . . yes Ru(1) C(13) 2.201(5) . . yes Ru(1) C(14) 2.179(5) . . yes S(1) C(2) 1.785(5) . . yes S(1) C(3) 1.775(5) . . yes P(1) C(17) 1.854(5) . . yes P(1) C(19) 1.854(5) . . yes P(1) C(21) 1.852(6) . . yes P(2) C(22) 1.839(5) . . yes P(2) C(23) 1.854(5) . . yes P(2) C(25) 1.836(5) . . yes C(1) C(2) 1.443(7) . . yes C(1) H(1) 1.116 . . no C(1) H(2) 1.039 . . no C(2) H(3) 1.105 . . no C(3) C(4) 1.399(7) . . yes C(3) C(8) 1.403(7) . . yes C(4) C(5) 1.377(7) . . yes C(4) H(4) 1.025 . . no C(5) C(6) 1.391(7) . . yes C(5) H(5) 1.059 . . no C(6) C(7) 1.398(7) . . yes C(6) H(6) 1.065 . . no C(7) C(8) 1.383(7) . . yes C(7) H(7) 0.967 . . no C(8) H(8) 0.981 . . no C(9) C(10) 1.401(7) . . yes C(9) C(16) 1.513(7) . . yes C(9) H(9) 1.001 . . no C(10) C(11) 1.523(7) . . yes C(10) H(10) 1.085 . . no C(11) C(12) 1.538(7) . . yes C(11) H(11) 0.988 . . no C(11) H(12) 1.103 . . no C(12) C(13) 1.528(7) . . yes C(12) H(13) 1.077 . . no C(12) H(14) 0.996 . . no C(13) C(14) 1.416(7) . . yes C(13) H(15) 1.019 . . no C(14) C(15) 1.526(7) . . yes C(14) H(16) 0.991 . . no C(15) C(16) 1.543(7) . . yes C(15) H(17) 1.021 . . no C(15) H(18) 0.909 . . no C(16) H(19) 1.038 . . no C(16) H(20) 1.114 . . no C(17) C(18) 1.531(7) . . yes C(17) H(21) 1.011 . . no C(17) H(22) 0.914 . . no C(18) H(23) 0.978 . . no C(18) H(24) 1.010 . . no C(18) H(25) 1.015 . . no C(19) C(20) 1.499(8) . . yes C(19) H(26) 1.020 . . no C(19) H(27) 0.904 . . no C(20) H(28) 0.955 . . no C(20) H(29) 0.961 . . no C(20) H(30) 0.942 . . no C(21) C(22) 1.535(7) . . yes C(21) H(31) 1.009 . . no C(21) H(32) 1.161 . . no C(22) H(33) 1.009 . . no C(22) H(34) 0.960 . . no C(23) C(24) 1.541(7) . . yes C(23) H(35) 1.076 . . no C(23) H(36) 1.019 . . no C(24) H(37) 1.083 . . no C(24) H(38) 0.995 . . no C(24) H(39) 0.897 . . no C(25) C(26) 1.517(7) . . yes C(25) H(40) 0.998 . . no C(25) H(41) 0.980 . . no C(26) H(42) 0.995 . . no C(26) H(43) 0.975 . . no C(26) H(44) 0.956 . . 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 P(1) Ru(1) P(2) 81.85(5) . 1_555 1_555 yes P(1) Ru(1) C(1) 129.9(1) . 1_555 1_555 yes P(1) Ru(1) C(2) 93.0(1) . 1_555 1_555 yes P(1) Ru(1) C(9) 116.1(1) . 1_555 1_555 yes P(1) Ru(1) C(10) 82.2(1) . 1_555 1_555 yes P(1) Ru(1) C(13) 98.4(1) . 1_555 1_555 yes P(1) Ru(1) C(14) 134.8(1) . 1_555 1_555 yes P(2) Ru(1) C(1) 89.6(1) . 1_555 1_555 yes P(2) Ru(1) C(2) 96.3(1) . 1_555 1_555 yes P(2) Ru(1) C(9) 162.0(1) . 1_555 1_555 yes P(2) Ru(1) C(10) 160.3(1) . 1_555 1_555 yes P(2) Ru(1) C(13) 93.0(1) . 1_555 1_555 yes P(2) Ru(1) C(14) 89.0(1) . 1_555 1_555 yes C(1) Ru(1) C(2) 38.8(2) . 1_555 1_555 yes C(1) Ru(1) C(9) 78.3(2) . 1_555 1_555 yes C(1) Ru(1) C(10) 109.5(2) . 1_555 1_555 yes C(1) Ru(1) C(13) 131.4(2) . 1_555 1_555 yes C(1) Ru(1) C(14) 93.9(2) . 1_555 1_555 yes C(2) Ru(1) C(9) 82.6(2) . 1_555 1_555 yes C(2) Ru(1) C(10) 96.0(2) . 1_555 1_555 yes C(2) Ru(1) C(13) 166.2(2) . 1_555 1_555 yes C(2) Ru(1) C(14) 132.0(2) . 1_555 1_555 yes C(9) Ru(1) C(10) 35.9(2) . 1_555 1_555 yes C(9) Ru(1) C(13) 85.4(2) . 1_555 1_555 yes C(9) Ru(1) C(14) 78.8(2) . 1_555 1_555 yes C(10) Ru(1) C(13) 78.1(2) . 1_555 1_555 yes C(10) Ru(1) C(14) 94.2(2) . 1_555 1_555 yes C(13) Ru(1) C(14) 37.7(2) . 1_555 1_555 yes C(2) S(1) C(3) 106.1(2) . 1_555 1_555 yes Ru(1) P(1) C(17) 127.2(2) . 1_555 1_555 yes Ru(1) P(1) C(19) 113.6(2) . 1_555 1_555 yes Ru(1) P(1) C(21) 110.8(2) . 1_555 1_555 yes C(17) P(1) C(19) 98.4(2) . 1_555 1_555 yes C(17) P(1) C(21) 98.3(2) . 1_555 1_555 yes C(19) P(1) C(21) 105.8(3) . 1_555 1_555 yes Ru(1) P(2) C(22) 110.5(2) . 1_555 1_555 yes Ru(1) P(2) C(23) 116.3(2) . 1_555 1_555 yes Ru(1) P(2) C(25) 121.4(2) . 1_555 1_555 yes C(22) P(2) C(23) 101.4(2) . 1_555 1_555 yes C(22) P(2) C(25) 101.9(2) . 1_555 1_555 yes C(23) P(2) C(25) 102.7(2) . 1_555 1_555 yes Ru(1) C(1) C(2) 71.6(3) . 1_555 1_555 yes Ru(1) C(1) H(1) 112.6 . 1_555 1_555 no Ru(1) C(1) H(2) 122.3 . 1_555 1_555 no C(2) C(1) H(1) 121.3 . 1_555 1_555 no C(2) C(1) H(2) 116.4 . 1_555 1_555 no H(1) C(1) H(2) 109.0 . 1_555 1_555 no Ru(1) C(2) S(1) 120.3(2) . 1_555 1_555 yes Ru(1) C(2) C(1) 69.7(3) . 1_555 1_555 yes Ru(1) C(2) H(3) 126.1 . 1_555 1_555 no S(1) C(2) C(1) 119.5(4) . 1_555 1_555 yes S(1) C(2) H(3) 96.4 . 1_555 1_555 no C(1) C(2) H(3) 126.6 . 1_555 1_555 no S(1) C(3) C(4) 117.2(4) . 1_555 1_555 yes S(1) C(3) C(8) 123.6(4) . 1_555 1_555 yes C(4) C(3) C(8) 119.2(4) . 1_555 1_555 yes C(3) C(4) C(5) 120.9(5) . 1_555 1_555 yes C(3) C(4) H(4) 120.0 . 1_555 1_555 no C(5) C(4) H(4) 119.0 . 1_555 1_555 no C(4) C(5) C(6) 120.0(5) . 1_555 1_555 yes C(4) C(5) H(5) 130.7 . 1_555 1_555 no C(6) C(5) H(5) 109.3 . 1_555 1_555 no C(5) C(6) C(7) 119.6(5) . 1_555 1_555 yes C(5) C(6) H(6) 126.1 . 1_555 1_555 no C(7) C(6) H(6) 112.2 . 1_555 1_555 no C(6) C(7) C(8) 120.7(5) . 1_555 1_555 yes C(6) C(7) H(7) 127.1 . 1_555 1_555 no C(8) C(7) H(7) 110.8 . 1_555 1_555 no C(3) C(8) C(7) 119.6(5) . 1_555 1_555 yes C(3) C(8) H(8) 126.4 . 1_555 1_555 no C(7) C(8) H(8) 113.9 . 1_555 1_555 no Ru(1) C(9) C(10) 73.1(3) . 1_555 1_555 yes Ru(1) C(9) C(16) 113.3(3) . 1_555 1_555 yes Ru(1) C(9) H(9) 106.7 . 1_555 1_555 no C(10) C(9) C(16) 123.2(4) . 1_555 1_555 yes C(10) C(9) H(9) 115.9 . 1_555 1_555 no C(16) C(9) H(9) 115.2 . 1_555 1_555 no Ru(1) C(10) C(9) 71.0(3) . 1_555 1_555 yes Ru(1) C(10) C(11) 111.8(3) . 1_555 1_555 yes Ru(1) C(10) H(10) 105.8 . 1_555 1_555 no C(9) C(10) C(11) 121.2(4) . 1_555 1_555 yes C(9) C(10) H(10) 116.0 . 1_555 1_555 no C(11) C(10) H(10) 118.6 . 1_555 1_555 no C(10) C(11) C(12) 113.4(4) . 1_555 1_555 yes C(10) C(11) H(11) 110.7 . 1_555 1_555 no C(10) C(11) H(12) 112.0 . 1_555 1_555 no C(12) C(11) H(11) 108.3 . 1_555 1_555 no C(12) C(11) H(12) 104.8 . 1_555 1_555 no H(11) C(11) H(12) 107.2 . 1_555 1_555 no C(11) C(12) C(13) 113.6(4) . 1_555 1_555 yes C(11) C(12) H(13) 107.1 . 1_555 1_555 no C(11) C(12) H(14) 112.1 . 1_555 1_555 no C(13) C(12) H(13) 114.1 . 1_555 1_555 no C(13) C(12) H(14) 107.2 . 1_555 1_555 no H(13) C(12) H(14) 102.2 . 1_555 1_555 no Ru(1) C(13) C(12) 116.2(3) . 1_555 1_555 yes Ru(1) C(13) C(14) 70.3(3) . 1_555 1_555 yes Ru(1) C(13) H(15) 106.5 . 1_555 1_555 no C(12) C(13) C(14) 122.8(4) . 1_555 1_555 yes C(12) C(13) H(15) 105.0 . 1_555 1_555 no C(14) C(13) H(15) 128.5 . 1_555 1_555 no Ru(1) C(14) C(13) 72.0(3) . 1_555 1_555 yes Ru(1) C(14) C(15) 111.8(3) . 1_555 1_555 yes Ru(1) C(14) H(16) 111.3 . 1_555 1_555 no C(13) C(14) C(15) 124.1(4) . 1_555 1_555 yes C(13) C(14) H(16) 121.5 . 1_555 1_555 no C(15) C(14) H(16) 108.9 . 1_555 1_555 no C(14) C(15) C(16) 112.3(4) . 1_555 1_555 yes C(14) C(15) H(17) 111.8 . 1_555 1_555 no C(14) C(15) H(18) 114.5 . 1_555 1_555 no C(16) C(15) H(17) 114.3 . 1_555 1_555 no C(16) C(15) H(18) 99.7 . 1_555 1_555 no H(17) C(15) H(18) 103.3 . 1_555 1_555 no C(9) C(16) C(15) 112.7(4) . 1_555 1_555 yes C(9) C(16) H(19) 113.4 . 1_555 1_555 no C(9) C(16) H(20) 105.3 . 1_555 1_555 no C(15) C(16) H(19) 106.4 . 1_555 1_555 no C(15) C(16) H(20) 115.0 . 1_555 1_555 no H(19) C(16) H(20) 103.8 . 1_555 1_555 no P(1) C(17) C(18) 115.7(3) . 1_555 1_555 yes P(1) C(17) H(21) 110.1 . 1_555 1_555 no P(1) C(17) H(22) 105.7 . 1_555 1_555 no C(18) C(17) H(21) 112.0 . 1_555 1_555 no C(18) C(17) H(22) 112.3 . 1_555 1_555 no H(21) C(17) H(22) 99.7 . 1_555 1_555 no C(17) C(18) H(23) 109.2 . 1_555 1_555 no C(17) C(18) H(24) 102.2 . 1_555 1_555 no C(17) C(18) H(25) 107.1 . 1_555 1_555 no H(23) C(18) H(24) 118.8 . 1_555 1_555 no H(23) C(18) H(25) 96.3 . 1_555 1_555 no H(24) C(18) H(25) 122.8 . 1_555 1_555 no P(1) C(19) C(20) 119.7(4) . 1_555 1_555 yes P(1) C(19) H(26) 106.4 . 1_555 1_555 no P(1) C(19) H(27) 109.8 . 1_555 1_555 no C(20) C(19) H(26) 116.8 . 1_555 1_555 no C(20) C(19) H(27) 112.7 . 1_555 1_555 no H(26) C(19) H(27) 86.5 . 1_555 1_555 no C(19) C(20) H(28) 109.8 . 1_555 1_555 no C(19) C(20) H(29) 109.4 . 1_555 1_555 no C(19) C(20) H(30) 110.6 . 1_555 1_555 no H(28) C(20) H(29) 108.1 . 1_555 1_555 no H(28) C(20) H(30) 109.7 . 1_555 1_555 no H(29) C(20) H(30) 109.2 . 1_555 1_555 no P(1) C(21) C(22) 112.6(3) . 1_555 1_555 yes P(1) C(21) H(31) 110.3 . 1_555 1_555 no P(1) C(21) H(32) 110.2 . 1_555 1_555 no C(22) C(21) H(31) 115.1 . 1_555 1_555 no C(22) C(21) H(32) 105.2 . 1_555 1_555 no H(31) C(21) H(32) 102.7 . 1_555 1_555 no P(2) C(22) C(21) 110.4(3) . 1_555 1_555 yes P(2) C(22) H(33) 114.4 . 1_555 1_555 no P(2) C(22) H(34) 105.0 . 1_555 1_555 no C(21) C(22) H(33) 108.5 . 1_555 1_555 no C(21) C(22) H(34) 107.6 . 1_555 1_555 no H(33) C(22) H(34) 110.6 . 1_555 1_555 no P(2) C(23) C(24) 116.6(4) . 1_555 1_555 yes P(2) C(23) H(35) 108.2 . 1_555 1_555 no P(2) C(23) H(36) 107.8 . 1_555 1_555 no C(24) C(23) H(35) 107.3 . 1_555 1_555 no C(24) C(23) H(36) 113.2 . 1_555 1_555 no H(35) C(23) H(36) 102.8 . 1_555 1_555 no C(23) C(24) H(37) 107.2 . 1_555 1_555 no C(23) C(24) H(38) 109.7 . 1_555 1_555 no C(23) C(24) H(39) 114.2 . 1_555 1_555 no H(37) C(24) H(38) 108.6 . 1_555 1_555 no H(37) C(24) H(39) 109.8 . 1_555 1_555 no H(38) C(24) H(39) 107.3 . 1_555 1_555 no P(2) C(25) C(26) 114.6(4) . 1_555 1_555 yes P(2) C(25) H(40) 108.6 . 1_555 1_555 no P(2) C(25) H(41) 105.9 . 1_555 1_555 no C(26) C(25) H(40) 103.0 . 1_555 1_555 no C(26) C(25) H(41) 112.5 . 1_555 1_555 no H(40) C(25) H(41) 112.4 . 1_555 1_555 no C(25) C(26) H(42) 108.3 . 1_555 1_555 no C(25) C(26) H(43) 112.8 . 1_555 1_555 no C(25) C(26) H(44) 114.7 . 1_555 1_555 no H(42) C(26) H(43) 113.8 . 1_555 1_555 no H(42) C(26) H(44) 103.4 . 1_555 1_555 no H(43) C(26) H(44) 103.5 . 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 Ru(1) P(1) C(17) C(18) 55.7(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(19) C(20) -169.1(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(21) C(22) 17.8(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(22) C(21) 41.1(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(23) C(24) 178.6(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(25) C(26) -66.4(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) S(1) 114.1(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) S(1) C(3) 168.8(2) 1_555 1_555 1_555 1_555 yes Ru(1) C(9) C(10) C(11) -104.4(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(9) C(16) C(15) -12.2(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(10) C(9) C(16) 107.1(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(10) C(11) C(12) -29.2(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(13) C(12) C(11) -9.9(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(13) C(14) C(15) -104.6(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(14) C(13) C(12) 109.1(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(14) C(15) C(16) -37.3(5) 1_555 1_555 1_555 1_555 yes S(1) C(2) Ru(1) P(1) 50.6(3) 1_555 1_555 1_555 1_555 yes S(1) C(2) Ru(1) P(2) -31.6(3) 1_555 1_555 1_555 1_555 yes S(1) C(2) Ru(1) C(1) -113.0(4) 1_555 1_555 1_555 1_555 yes S(1) C(2) Ru(1) C(9) 166.5(3) 1_555 1_555 1_555 1_555 yes S(1) C(2) Ru(1) C(10) 133.1(3) 1_555 1_555 1_555 1_555 yes S(1) C(2) Ru(1) C(13) -163.1(6) 1_555 1_555 1_555 1_555 yes S(1) C(2) Ru(1) C(14) -125.8(3) 1_555 1_555 1_555 1_555 yes S(1) C(3) C(4) C(5) 177.9(4) 1_555 1_555 1_555 1_555 yes S(1) C(3) C(8) C(7) -178.2(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(22) -23.2(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(23) 91.6(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(25) -142.2(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -21.6(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 163.6(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(9) C(10) -21.2(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(9) C(16) -140.7(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(10) C(9) 160.9(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(10) C(11) -82.2(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(13) C(12) 75.6(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(13) C(14) -166.7(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(14) C(13) 18.8(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(14) C(15) 139.1(3) 1_555 1_555 1_555 1_555 yes P(1) C(21) C(22) P(2) -36.7(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(17) -113.7(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(19) 124.1(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(21) 5.1(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) -100.6(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) 81.4(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(9) C(10) 161.4(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(9) C(16) 41.9(7) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(10) C(9) -163.0(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(10) C(11) -46.1(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(13) C(12) 157.8(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(13) C(14) -84.5(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(14) C(13) 96.2(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(14) C(15) -143.5(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(17) 163.7(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(19) 41.6(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(21) -77.4(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(22) 107.3(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(23) -137.9(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(25) -11.8(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(9) C(10) -150.1(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(9) C(16) 90.4(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(10) C(9) 31.2(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(10) C(11) 148.2(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(13) C(12) -110.2(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(13) C(14) 7.6(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(14) C(13) -174.3(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(14) C(15) -54.0(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(9) -80.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(10) -113.9(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(13) -50.1(9) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(14) -12.8(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) S(1) C(3) 86.4(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(17) 150.4(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(19) 28.2(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(21) -90.8(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(22) 69.0(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(23) -176.2(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(25) -50.0(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(9) C(10) -110.9(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(9) C(16) 129.5(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(10) C(9) 68.6(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(10) C(11) -174.4(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(13) C(12) -70.3(9) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(13) C(14) 47.4(9) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(14) C(13) -166.3(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(14) C(15) -46.0(4) 1_555 1_555 1_555 1_555 yes C(2) S(1) C(3) C(4) 156.3(4) 1_555 1_555 1_555 1_555 yes C(2) S(1) C(3) C(8) -25.7(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(9) 92.8(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(10) 74.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(13) 165.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(14) 170.5(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 0.6(7) 1_555 1_555 1_555 1_555 yes C(3) C(8) C(7) C(6) 0.4(8) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(8) C(7) -0.3(7) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -0.5(8) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) -0.2(7) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 0.0(8) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) P(1) C(17) 67.1(3) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) P(1) C(19) -55.1(3) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) P(1) C(21) -174.1(2) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) P(2) C(22) 154.5(4) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) P(2) C(23) -90.7(5) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) P(2) C(25) 35.4(5) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) C(10) C(11) 116.9(5) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) C(13) C(12) -40.1(4) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) C(13) C(14) 77.6(3) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) C(14) C(13) -97.0(3) 1_555 1_555 1_555 1_555 yes C(9) Ru(1) C(14) C(15) 23.3(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) Ru(1) C(13) -98.7(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) Ru(1) C(14) -64.4(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 51.1(7) 1_555 1_555 1_555 1_555 yes C(9) C(16) C(15) C(14) 32.2(6) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) P(1) C(17) 54.7(2) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) P(1) C(19) -67.4(2) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) P(1) C(21) 173.6(2) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) P(2) C(22) -59.3(4) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) P(2) C(23) 55.5(4) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) P(2) C(25) -178.3(4) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) C(9) C(16) -119.5(5) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) C(13) C(12) -4.5(4) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) C(13) C(14) 113.2(3) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) C(14) C(13) -64.4(3) 1_555 1_555 1_555 1_555 yes C(10) Ru(1) C(14) C(15) 55.9(4) 1_555 1_555 1_555 1_555 yes C(10) C(9) Ru(1) C(13) 76.0(3) 1_555 1_555 1_555 1_555 yes C(10) C(9) Ru(1) C(14) 113.5(3) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(16) C(15) -96.6(6) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) 25.9(6) 1_555 1_555 1_555 1_555 yes C(11) C(10) Ru(1) C(13) 18.2(3) 1_555 1_555 1_555 1_555 yes C(11) C(10) Ru(1) C(14) 52.5(4) 1_555 1_555 1_555 1_555 yes C(11) C(10) C(9) C(16) 2.7(7) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -92.5(6) 1_555 1_555 1_555 1_555 yes C(12) C(13) Ru(1) C(14) -117.7(5) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 4.5(7) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) P(1) C(17) -21.9(2) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) P(1) C(19) -144.1(2) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) P(1) C(21) 96.9(2) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) P(2) C(22) -121.3(2) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) P(2) C(23) -6.5(2) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) P(2) C(25) 119.7(2) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) C(9) C(16) -43.5(4) 1_555 1_555 1_555 1_555 yes C(13) Ru(1) C(14) C(15) 120.3(5) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 45.1(6) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) P(1) C(17) -33.4(3) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) P(1) C(19) -155.6(3) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) P(1) C(21) 85.5(3) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) P(2) C(22) -158.8(2) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) P(2) C(23) -44.0(2) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) P(2) C(25) 82.2(2) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) C(9) C(16) -6.0(4) 1_555 1_555 1_555 1_555 yes C(17) P(1) C(19) C(20) 53.9(5) 1_555 1_555 1_555 1_555 yes C(17) P(1) C(21) C(22) 152.9(4) 1_555 1_555 1_555 1_555 yes C(18) C(17) P(1) C(19) -176.0(4) 1_555 1_555 1_555 1_555 yes C(18) C(17) P(1) C(21) -68.5(4) 1_555 1_555 1_555 1_555 yes C(19) P(1) C(21) C(22) -105.8(4) 1_555 1_555 1_555 1_555 yes C(20) C(19) P(1) C(21) -47.3(5) 1_555 1_555 1_555 1_555 yes C(21) C(22) P(2) C(23) -82.8(4) 1_555 1_555 1_555 1_555 yes C(21) C(22) P(2) C(25) 171.4(4) 1_555 1_555 1_555 1_555 yes C(22) P(2) C(23) C(24) -61.6(5) 1_555 1_555 1_555 1_555 yes C(22) P(2) C(25) C(26) 170.4(4) 1_555 1_555 1_555 1_555 yes C(23) P(2) C(25) C(26) 65.7(4) 1_555 1_555 1_555 1_555 yes C(24) C(23) P(2) C(25) 43.5(5) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C(5) C(11) 3.432(7) . 3_646 ? C(5) C(12) 3.536(7) . 2_646 ? C(5) C(13) 3.587(7) . 2_646 ? C(16) C(24) 3.592(8) . 1_455 ? C(22) C(22) 3.577(10) . 3_746 ? #------------------------------------------------------------------------------ #=== END #------------------------------------------------------------------------------ data_Compound3a #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C21 H45 P3 Ru ' _chemical_formula_moiety 'C21 H45 P3 Ru ' _chemical_formula_weight 491.58 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 9.605(5) _cell_length_b 15.688(8) _cell_length_c 8.806(4) _cell_angle_alpha 97.69(4) _cell_angle_beta 113.97(3) _cell_angle_gamma 84.05(5) _cell_volume 1199(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 113.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.361 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.857 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.764 _exptl_absorpt_correction_T_max 0.998 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo Ka' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method w-2q _diffrn_reflns_number 5543 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_theta_max 27.51 _diffrn_measured_fraction_theta_max 0.9535 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.9535 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 10 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 12.08 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5254 _reflns_number_gt 4905 _reflns_threshold_expression F^2^>3.0s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0544 _refine_ls_wR_factor_ref 0.0657 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4905 _refine_ls_number_parameters 227 _refine_ls_goodness_of_fit_ref 5.512 _refine_ls_weighting_scheme unit _refine_ls_shift/su_max 0.0028 _refine_diff_density_max 1.26 _refine_diff_density_min -1.34 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0021(7) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; '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) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.35182(4) 0.23840(3) 0.16360(5) 0.0253(1) Uani 1.00 d . . . P(1) P 0.2748(2) 0.1401(1) 0.2900(2) 0.0365(4) Uani 1.00 d . . . P(2) P 0.2646(2) 0.36414(10) 0.2693(2) 0.0317(4) Uani 1.00 d . . . P(3) P 0.1166(2) 0.2540(1) -0.0534(2) 0.0313(4) Uani 1.00 d . . . C(1) C 0.275(1) 0.0272(5) 0.208(1) 0.065(3) Uani 1.00 d . . . C(2) C 0.3845(10) 0.1280(6) 0.5123(9) 0.062(2) Uani 1.00 d . . . C(3) C 0.0836(8) 0.1493(5) 0.2958(9) 0.054(2) Uani 1.00 d . . . C(4) C 0.3429(10) 0.4843(5) 0.104(1) 0.059(2) Uani 1.00 d . . . C(5) C 0.3338(8) 0.4694(4) 0.2649(9) 0.046(2) Uani 1.00 d . . . C(6) C 0.2394(9) 0.4584(5) 0.5681(10) 0.056(2) Uani 1.00 d . . . C(7) C 0.2961(9) 0.3746(5) 0.4928(9) 0.050(2) Uani 1.00 d . . . C(8) C 0.0552(8) 0.3854(6) 0.160(1) 0.068(2) Uani 1.00 d . . . C(9) C -0.0196(7) 0.3203(5) 0.0222(9) 0.056(2) Uani 1.00 d . . . C(10) C -0.0502(9) 0.3258(6) -0.3705(10) 0.063(2) Uani 1.00 d . . . C(11) C 0.1035(8) 0.3098(5) -0.2303(8) 0.052(2) Uani 1.00 d . . . C(12) C 0.0626(8) 0.0996(5) -0.2724(10) 0.057(2) Uani 1.00 d . . . C(13) C -0.0043(7) 0.1636(5) -0.1677(8) 0.045(2) Uani 1.00 d . . . C(14) C 0.4657(7) 0.1326(4) 0.0555(8) 0.042(2) Uani 1.00 d . . . C(15) C 0.4422(7) 0.2034(6) -0.0319(8) 0.053(2) Uani 1.00 d . . . C(16) C 0.5647(9) 0.2616(6) -0.019(1) 0.066(3) Uani 1.00 d . . . C(17) C 0.6620(8) 0.2898(6) 0.1619(10) 0.060(2) Uani 1.00 d . . . C(18) C 0.5741(6) 0.2967(4) 0.2744(8) 0.043(2) Uani 1.00 d . . . C(19) C 0.5817(6) 0.2301(4) 0.3659(7) 0.039(2) Uani 1.00 d . . . C(20) C 0.6701(7) 0.1469(5) 0.3517(9) 0.053(2) Uani 1.00 d . . . C(21) C 0.6216(8) 0.1026(5) 0.177(1) 0.060(2) Uani 1.00 d . . . H(1) H 0.2550 -0.0066 0.2774 0.0792 Uiso 1.00 calc . . . H(2) H 0.1948 0.0207 0.0978 0.0792 Uiso 1.00 calc . . . H(3) H 0.3691 0.0100 0.2019 0.0792 Uiso 1.00 calc . . . H(4) H 0.3337 0.0933 0.5515 0.0717 Uiso 1.00 calc . . . H(5) H 0.3983 0.1831 0.5756 0.0717 Uiso 1.00 calc . . . H(6) H 0.4835 0.1012 0.5286 0.0717 Uiso 1.00 calc . . . H(7) H 0.0205 0.0960 0.2192 0.0501 Uiso 1.00 calc . . . H(8) H 0.0711 0.1543 0.3872 0.0501 Uiso 1.00 calc . . . H(9) H 0.0141 0.1952 0.2199 0.0501 Uiso 1.00 calc . . . H(10) H 0.3777 0.5330 0.1039 0.0501 Uiso 1.00 calc . . . H(11) H 0.2414 0.4742 0.0131 0.0501 Uiso 1.00 calc . . . H(12) H 0.4072 0.4342 0.0767 0.0501 Uiso 1.00 calc . . . H(13) H 0.2682 0.5133 0.2881 0.0501 Uiso 1.00 calc . . . H(14) H 0.4342 0.4736 0.3519 0.0501 Uiso 1.00 calc . . . H(15) H 0.2848 0.5043 0.5475 0.0501 Uiso 1.00 calc . . . H(16) H 0.1311 0.4632 0.5026 0.0501 Uiso 1.00 calc . . . H(17) H 0.2623 0.4551 0.6768 0.0501 Uiso 1.00 calc . . . H(18) H 0.4056 0.3685 0.5560 0.0501 Uiso 1.00 calc . . . H(19) H 0.2516 0.3276 0.5102 0.0501 Uiso 1.00 calc . . . H(20) H 0.0133 0.3809 0.2460 0.0501 Uiso 1.00 calc . . . H(21) H 0.0358 0.4408 0.1321 0.0501 Uiso 1.00 calc . . . H(22) H -0.0840 0.2819 0.0351 0.0501 Uiso 1.00 calc . . . H(23) H -0.0933 0.3502 -0.0813 0.0501 Uiso 1.00 calc . . . H(24) H -0.0691 0.3821 -0.3778 0.0501 Uiso 1.00 calc . . . H(25) H -0.1223 0.3024 -0.3331 0.0501 Uiso 1.00 calc . . . H(26) H -0.0501 0.2913 -0.4639 0.0501 Uiso 1.00 calc . . . H(27) H 0.1410 0.3657 -0.1868 0.0501 Uiso 1.00 calc . . . H(28) H 0.1654 0.2782 -0.2804 0.0501 Uiso 1.00 calc . . . H(29) H 0.0772 0.1303 -0.3518 0.0501 Uiso 1.00 calc . . . H(30) H -0.0028 0.0554 -0.3276 0.0501 Uiso 1.00 calc . . . H(31) H 0.1599 0.0775 -0.1999 0.0501 Uiso 1.00 calc . . . H(32) H -0.0196 0.1332 -0.0901 0.0534 Uiso 1.00 calc . . . H(33) H -0.1012 0.1865 -0.2416 0.0534 Uiso 1.00 calc . . . H(34) H 0.3911 0.0825 0.0026 0.0501 Uiso 1.00 calc . . . H(35) H 0.3563 0.1998 -0.1411 0.0501 Uiso 1.00 calc . . . H(36) H 0.5191 0.3052 -0.0865 0.0501 Uiso 1.00 calc . . . H(37) H 0.6236 0.2218 -0.0733 0.0501 Uiso 1.00 calc . . . H(38) H 0.7033 0.3439 0.1709 0.0501 Uiso 1.00 calc . . . H(39) H 0.7499 0.2491 0.2098 0.0501 Uiso 1.00 calc . . . H(40) H 0.5687 0.3528 0.3279 0.0501 Uiso 1.00 calc . . . H(41) H 0.5787 0.2463 0.4704 0.0501 Uiso 1.00 calc . . . H(42) H 0.6723 0.1093 0.4277 0.0501 Uiso 1.00 calc . . . H(43) H 0.7795 0.1633 0.3908 0.0501 Uiso 1.00 calc . . . H(44) H 0.6904 0.1129 0.1230 0.0501 Uiso 1.00 calc . . . H(45) H 0.6322 0.0391 0.1789 0.0501 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 Ru(1) 0.0208(2) 0.0310(2) 0.0238(2) 0.0017(1) 0.0101(2) 0.0002(2) P(1) 0.0418(8) 0.0378(8) 0.0331(8) 0.0024(6) 0.0179(6) 0.0071(6) P(2) 0.0288(7) 0.0323(8) 0.0358(8) 0.0023(5) 0.0169(6) -0.0019(6) P(3) 0.0231(6) 0.0405(8) 0.0290(7) 0.0002(6) 0.0091(5) 0.0037(6) C(1) 0.091(6) 0.048(4) 0.068(5) -0.002(4) 0.044(5) 0.008(4) C(2) 0.077(5) 0.068(5) 0.041(4) 0.008(4) 0.022(4) 0.023(4) C(3) 0.050(4) 0.075(5) 0.052(4) -0.006(4) 0.030(3) 0.020(4) C(4) 0.076(5) 0.047(4) 0.067(5) 0.000(4) 0.038(4) 0.014(4) C(5) 0.051(4) 0.041(4) 0.051(4) 0.001(3) 0.029(3) 0.000(3) C(6) 0.078(5) 0.052(4) 0.057(4) -0.009(4) 0.049(4) -0.012(3) C(7) 0.074(5) 0.044(4) 0.046(4) 0.002(3) 0.040(4) -0.001(3) C(8) 0.032(3) 0.070(5) 0.088(6) 0.011(3) 0.020(4) -0.020(5) C(9) 0.029(3) 0.076(5) 0.056(4) 0.008(3) 0.017(3) -0.008(4) C(10) 0.060(5) 0.072(6) 0.045(4) 0.011(4) 0.008(3) 0.018(4) C(11) 0.050(4) 0.065(5) 0.035(3) -0.014(3) 0.005(3) 0.014(3) C(12) 0.046(4) 0.056(5) 0.055(4) -0.007(3) 0.008(3) -0.005(3) C(13) 0.035(3) 0.058(4) 0.037(3) -0.011(3) 0.008(3) 0.005(3) C(14) 0.034(3) 0.048(4) 0.040(3) 0.008(3) 0.016(3) -0.013(3) C(15) 0.033(3) 0.096(6) 0.032(3) -0.003(3) 0.021(3) -0.015(3) C(16) 0.060(5) 0.095(7) 0.063(5) -0.009(4) 0.046(4) -0.001(4) C(17) 0.032(3) 0.093(6) 0.059(5) -0.010(4) 0.022(3) 0.004(4) C(18) 0.025(3) 0.052(4) 0.047(4) -0.005(2) 0.013(3) -0.008(3) C(19) 0.024(3) 0.054(4) 0.030(3) 0.004(2) 0.007(2) -0.003(3) C(20) 0.036(3) 0.057(4) 0.055(4) 0.013(3) 0.010(3) 0.004(3) C(21) 0.040(4) 0.061(5) 0.064(5) 0.019(3) 0.016(3) -0.008(4) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SAPI91 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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 Ru(1) P(1) 2.351(2) . . yes Ru(1) P(2) 2.293(2) . . yes Ru(1) P(3) 2.306(2) . . yes Ru(1) C(14) 2.214(6) . . yes Ru(1) C(15) 2.209(6) . . yes Ru(1) C(18) 2.196(6) . . yes Ru(1) C(19) 2.207(6) . . yes P(1) C(1) 1.822(8) . . yes P(1) C(2) 1.833(7) . . yes P(1) C(3) 1.848(7) . . yes P(2) C(5) 1.854(7) . . yes P(2) C(7) 1.853(7) . . yes P(2) C(8) 1.859(7) . . yes P(3) C(9) 1.865(7) . . yes P(3) C(11) 1.841(7) . . yes P(3) C(13) 1.839(7) . . yes C(1) H(1) 0.945 . . no C(1) H(2) 0.964 . . no C(1) H(3) 0.936 . . no C(2) H(4) 0.946 . . no C(2) H(5) 0.955 . . no C(2) H(6) 0.961 . . no C(3) H(7) 1.070 . . no C(3) H(8) 0.853 . . no C(3) H(9) 1.038 . . no C(4) C(5) 1.505(10) . . yes C(4) H(10) 0.866 . . no C(4) H(11) 0.990 . . no C(4) H(12) 1.013 . . no C(5) H(13) 0.943 . . no C(5) H(14) 0.960 . . no C(6) C(7) 1.540(9) . . yes C(6) H(15) 0.952 . . no C(6) H(16) 0.964 . . no C(6) H(17) 0.898 . . no C(7) H(18) 0.971 . . no C(7) H(19) 0.949 . . no C(8) C(9) 1.47(1) . . yes C(8) H(20) 1.004 . . no C(8) H(21) 0.914 . . no C(9) H(22) 0.954 . . no C(9) H(23) 1.037 . . no C(10) C(11) 1.514(10) . . yes C(10) H(24) 0.889 . . no C(10) H(25) 0.996 . . no C(10) H(26) 0.922 . . no C(11) H(27) 0.953 . . no C(11) H(28) 0.942 . . no C(12) C(13) 1.54(1) . . yes C(12) H(29) 0.962 . . no C(12) H(30) 0.929 . . no C(12) H(31) 0.954 . . no C(13) H(32) 0.948 . . no C(13) H(33) 0.960 . . no C(14) C(15) 1.38(1) . . yes C(14) C(21) 1.516(9) . . yes C(14) H(34) 1.046 . . no C(15) C(16) 1.52(1) . . yes C(15) H(35) 0.979 . . no C(16) C(17) 1.52(1) . . yes C(16) H(36) 0.919 . . no C(16) H(37) 1.000 . . no C(17) C(18) 1.528(9) . . yes C(17) H(38) 0.955 . . no C(17) H(39) 0.985 . . no C(18) C(19) 1.382(10) . . yes C(18) H(40) 0.947 . . no C(19) C(20) 1.501(9) . . yes C(19) H(41) 0.933 . . no C(20) C(21) 1.50(1) . . yes C(20) H(42) 0.942 . . no C(20) H(43) 1.013 . . no C(21) H(44) 0.996 . . no C(21) H(45) 0.992 . . 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 P(1) Ru(1) P(2) 99.03(6) . 1_555 1_555 yes P(1) Ru(1) P(3) 95.02(6) . 1_555 1_555 yes P(1) Ru(1) C(14) 91.0(2) . 1_555 1_555 yes P(1) Ru(1) C(15) 125.2(2) . 1_555 1_555 yes P(1) Ru(1) C(18) 124.5(2) . 1_555 1_555 yes P(1) Ru(1) C(19) 88.6(2) . 1_555 1_555 yes P(2) Ru(1) P(3) 81.39(6) . 1_555 1_555 yes P(2) Ru(1) C(14) 169.2(2) . 1_555 1_555 yes P(2) Ru(1) C(15) 134.9(2) . 1_555 1_555 yes P(2) Ru(1) C(18) 85.1(2) . 1_555 1_555 yes P(2) Ru(1) C(19) 97.6(2) . 1_555 1_555 yes P(3) Ru(1) C(14) 102.0(2) . 1_555 1_555 yes P(3) Ru(1) C(15) 86.0(2) . 1_555 1_555 yes P(3) Ru(1) C(18) 139.8(2) . 1_555 1_555 yes P(3) Ru(1) C(19) 176.4(2) . 1_555 1_555 yes C(14) Ru(1) C(15) 36.4(3) . 1_555 1_555 yes C(14) Ru(1) C(18) 85.9(2) . 1_555 1_555 yes C(14) Ru(1) C(19) 78.4(2) . 1_555 1_555 yes C(15) Ru(1) C(18) 77.3(2) . 1_555 1_555 yes C(15) Ru(1) C(19) 92.3(2) . 1_555 1_555 yes C(18) Ru(1) C(19) 36.6(2) . 1_555 1_555 yes Ru(1) P(1) C(1) 117.2(3) . 1_555 1_555 yes Ru(1) P(1) C(2) 118.9(3) . 1_555 1_555 yes Ru(1) P(1) C(3) 122.1(2) . 1_555 1_555 yes C(1) P(1) C(2) 98.8(4) . 1_555 1_555 yes C(1) P(1) C(3) 98.1(4) . 1_555 1_555 yes C(2) P(1) C(3) 96.9(4) . 1_555 1_555 yes Ru(1) P(2) C(5) 121.1(2) . 1_555 1_555 yes Ru(1) P(2) C(7) 117.6(2) . 1_555 1_555 yes Ru(1) P(2) C(8) 112.8(3) . 1_555 1_555 yes C(5) P(2) C(7) 98.4(3) . 1_555 1_555 yes C(5) P(2) C(8) 100.5(4) . 1_555 1_555 yes C(7) P(2) C(8) 103.6(4) . 1_555 1_555 yes Ru(1) P(3) C(9) 110.4(2) . 1_555 1_555 yes Ru(1) P(3) C(11) 118.3(2) . 1_555 1_555 yes Ru(1) P(3) C(13) 123.6(2) . 1_555 1_555 yes C(9) P(3) C(11) 102.6(4) . 1_555 1_555 yes C(9) P(3) C(13) 98.6(3) . 1_555 1_555 yes C(11) P(3) C(13) 99.8(3) . 1_555 1_555 yes P(1) C(1) H(1) 109.3 . 1_555 1_555 no P(1) C(1) H(2) 108.4 . 1_555 1_555 no P(1) C(1) H(3) 109.8 . 1_555 1_555 no H(1) C(1) H(2) 108.7 . 1_555 1_555 no H(1) C(1) H(3) 111.1 . 1_555 1_555 no H(2) C(1) H(3) 109.5 . 1_555 1_555 no P(1) C(2) H(4) 110.5 . 1_555 1_555 no P(1) C(2) H(5) 110.1 . 1_555 1_555 no P(1) C(2) H(6) 109.7 . 1_555 1_555 no H(4) C(2) H(5) 109.4 . 1_555 1_555 no H(4) C(2) H(6) 108.9 . 1_555 1_555 no H(5) C(2) H(6) 108.2 . 1_555 1_555 no P(1) C(3) H(7) 108.8 . 1_555 1_555 no P(1) C(3) H(8) 122.4 . 1_555 1_555 no P(1) C(3) H(9) 110.5 . 1_555 1_555 no H(7) C(3) H(8) 107.0 . 1_555 1_555 no H(7) C(3) H(9) 94.7 . 1_555 1_555 no H(8) C(3) H(9) 109.8 . 1_555 1_555 no C(5) C(4) H(10) 115.5 . 1_555 1_555 no C(5) C(4) H(11) 107.5 . 1_555 1_555 no C(5) C(4) H(12) 106.8 . 1_555 1_555 no H(10) C(4) H(11) 113.3 . 1_555 1_555 no H(10) C(4) H(12) 111.1 . 1_555 1_555 no H(11) C(4) H(12) 101.6 . 1_555 1_555 no P(2) C(5) C(4) 116.1(5) . 1_555 1_555 yes P(2) C(5) H(13) 108.1 . 1_555 1_555 no P(2) C(5) H(14) 107.3 . 1_555 1_555 no C(4) C(5) H(13) 108.0 . 1_555 1_555 no C(4) C(5) H(14) 108.0 . 1_555 1_555 no H(13) C(5) H(14) 109.2 . 1_555 1_555 no C(7) C(6) H(15) 106.6 . 1_555 1_555 no C(7) C(6) H(16) 105.1 . 1_555 1_555 no C(7) C(6) H(17) 109.8 . 1_555 1_555 no H(15) C(6) H(16) 108.2 . 1_555 1_555 no H(15) C(6) H(17) 113.9 . 1_555 1_555 no H(16) C(6) H(17) 112.8 . 1_555 1_555 no P(2) C(7) C(6) 118.9(5) . 1_555 1_555 yes P(2) C(7) H(18) 106.7 . 1_555 1_555 no P(2) C(7) H(19) 107.7 . 1_555 1_555 no C(6) C(7) H(18) 106.8 . 1_555 1_555 no C(6) C(7) H(19) 108.5 . 1_555 1_555 no H(18) C(7) H(19) 107.8 . 1_555 1_555 no P(2) C(8) C(9) 114.0(5) . 1_555 1_555 yes P(2) C(8) H(20) 104.8 . 1_555 1_555 no P(2) C(8) H(21) 109.4 . 1_555 1_555 no C(9) C(8) H(20) 105.5 . 1_555 1_555 no C(9) C(8) H(21) 114.5 . 1_555 1_555 no H(20) C(8) H(21) 107.9 . 1_555 1_555 no P(3) C(9) C(8) 112.9(5) . 1_555 1_555 yes P(3) C(9) H(22) 107.7 . 1_555 1_555 no P(3) C(9) H(23) 103.8 . 1_555 1_555 no C(8) C(9) H(22) 119.0 . 1_555 1_555 no C(8) C(9) H(23) 109.7 . 1_555 1_555 no H(22) C(9) H(23) 102.3 . 1_555 1_555 no C(11) C(10) H(24) 109.4 . 1_555 1_555 no C(11) C(10) H(25) 103.0 . 1_555 1_555 no C(11) C(10) H(26) 106.9 . 1_555 1_555 no H(24) C(10) H(25) 110.6 . 1_555 1_555 no H(24) C(10) H(26) 117.9 . 1_555 1_555 no H(25) C(10) H(26) 107.9 . 1_555 1_555 no P(3) C(11) C(10) 119.9(5) . 1_555 1_555 yes P(3) C(11) H(27) 107.7 . 1_555 1_555 no P(3) C(11) H(28) 108.2 . 1_555 1_555 no C(10) C(11) H(27) 104.7 . 1_555 1_555 no C(10) C(11) H(28) 106.3 . 1_555 1_555 no H(27) C(11) H(28) 109.8 . 1_555 1_555 no C(13) C(12) H(29) 108.4 . 1_555 1_555 no C(13) C(12) H(30) 110.5 . 1_555 1_555 no C(13) C(12) H(31) 108.5 . 1_555 1_555 no H(29) C(12) H(30) 110.2 . 1_555 1_555 no H(29) C(12) H(31) 108.1 . 1_555 1_555 no H(30) C(12) H(31) 111.0 . 1_555 1_555 no P(3) C(13) C(12) 114.0(5) . 1_555 1_555 yes P(3) C(13) H(32) 108.9 . 1_555 1_555 no P(3) C(13) H(33) 108.4 . 1_555 1_555 no C(12) C(13) H(32) 108.5 . 1_555 1_555 no C(12) C(13) H(33) 108.2 . 1_555 1_555 no H(32) C(13) H(33) 108.8 . 1_555 1_555 no Ru(1) C(14) C(15) 71.6(3) . 1_555 1_555 yes Ru(1) C(14) C(21) 114.0(4) . 1_555 1_555 yes Ru(1) C(14) H(34) 108.2 . 1_555 1_555 no C(15) C(14) C(21) 123.1(6) . 1_555 1_555 yes C(15) C(14) H(34) 118.8 . 1_555 1_555 no C(21) C(14) H(34) 112.6 . 1_555 1_555 no Ru(1) C(15) C(14) 72.0(3) . 1_555 1_555 yes Ru(1) C(15) C(16) 113.7(5) . 1_555 1_555 yes Ru(1) C(15) H(35) 108.6 . 1_555 1_555 no C(14) C(15) C(16) 125.9(6) . 1_555 1_555 yes C(14) C(15) H(35) 114.4 . 1_555 1_555 no C(16) C(15) H(35) 113.7 . 1_555 1_555 no C(15) C(16) C(17) 110.6(6) . 1_555 1_555 yes C(15) C(16) H(36) 108.8 . 1_555 1_555 no C(15) C(16) H(37) 100.9 . 1_555 1_555 no C(17) C(16) H(36) 115.8 . 1_555 1_555 no C(17) C(16) H(37) 111.9 . 1_555 1_555 no H(36) C(16) H(37) 107.8 . 1_555 1_555 no C(16) C(17) C(18) 113.0(5) . 1_555 1_555 yes C(16) C(17) H(38) 110.2 . 1_555 1_555 no C(16) C(17) H(39) 112.0 . 1_555 1_555 no C(18) C(17) H(38) 109.2 . 1_555 1_555 no C(18) C(17) H(39) 106.0 . 1_555 1_555 no H(38) C(17) H(39) 106.2 . 1_555 1_555 no Ru(1) C(18) C(17) 115.6(4) . 1_555 1_555 yes Ru(1) C(18) C(19) 72.2(3) . 1_555 1_555 yes Ru(1) C(18) H(40) 112.1 . 1_555 1_555 no C(17) C(18) C(19) 121.0(6) . 1_555 1_555 yes C(17) C(18) H(40) 114.0 . 1_555 1_555 no C(19) C(18) H(40) 115.2 . 1_555 1_555 no Ru(1) C(19) C(18) 71.3(3) . 1_555 1_555 yes Ru(1) C(19) C(20) 113.5(4) . 1_555 1_555 yes Ru(1) C(19) H(41) 111.4 . 1_555 1_555 no C(18) C(19) C(20) 121.2(6) . 1_555 1_555 yes C(18) C(19) H(41) 115.9 . 1_555 1_555 no C(20) C(19) H(41) 115.3 . 1_555 1_555 no C(19) C(20) C(21) 114.3(6) . 1_555 1_555 yes C(19) C(20) H(42) 111.9 . 1_555 1_555 no C(19) C(20) H(43) 105.0 . 1_555 1_555 no C(21) C(20) H(42) 111.5 . 1_555 1_555 no C(21) C(20) H(43) 108.3 . 1_555 1_555 no H(42) C(20) H(43) 105.0 . 1_555 1_555 no C(14) C(21) C(20) 115.0(5) . 1_555 1_555 yes C(14) C(21) H(44) 103.1 . 1_555 1_555 no C(14) C(21) H(45) 112.2 . 1_555 1_555 no C(20) C(21) H(44) 112.4 . 1_555 1_555 no C(20) C(21) H(45) 110.7 . 1_555 1_555 no H(44) C(21) H(45) 102.6 . 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 Ru(1) P(2) C(5) C(4) 44.5(6) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(7) C(6) 179.8(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(8) C(9) -1.5(8) 1_555 1_555 1_555 1_555 yes Ru(1) P(3) C(9) C(8) 31.9(7) 1_555 1_555 1_555 1_555 yes Ru(1) P(3) C(11) C(10) -176.6(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(3) C(13) C(12) -67.0(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(14) C(15) C(16) 106.6(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(14) C(21) C(20) 2.2(9) 1_555 1_555 1_555 1_555 yes Ru(1) C(15) C(14) C(21) -107.2(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(15) C(16) C(17) 34.9(9) 1_555 1_555 1_555 1_555 yes Ru(1) C(18) C(17) C(16) 13.0(9) 1_555 1_555 1_555 1_555 yes Ru(1) C(18) C(19) C(20) 106.6(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(19) C(18) C(17) -109.7(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(19) C(20) C(21) 24.7(8) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(5) 163.1(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(7) 42.7(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(8) -77.9(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(3) C(9) 73.8(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(3) C(11) -168.5(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(3) C(13) -42.2(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(14) C(15) 161.3(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(14) C(21) -79.9(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(15) C(14) -23.1(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(15) C(16) -145.1(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(18) C(17) 128.8(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(18) C(19) 12.3(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(19) C(18) -169.9(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(19) C(20) 73.4(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(1) 165.4(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(2) -75.9(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(3) 44.8(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(3) C(9) -24.6(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(3) C(11) 93.1(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(3) C(13) -140.6(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(14) C(15) -41(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(14) C(21) 77(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(15) C(14) 170.0(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(15) C(16) 48.0(7) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(18) C(17) -133.7(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(18) C(19) 109.8(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(19) C(18) -71.0(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(19) C(20) 172.4(5) 1_555 1_555 1_555 1_555 yes P(2) C(8) C(9) P(3) -18.8(9) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(1) C(1) 83.3(3) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(1) C(2) -157.9(3) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(1) C(3) -37.3(3) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(2) C(5) -103.1(3) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(2) C(7) 136.4(3) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(2) C(8) 15.9(4) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) C(14) C(15) 66.0(4) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) C(14) C(21) -175.2(5) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) C(15) C(14) -116.4(4) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) C(15) C(16) 121.6(6) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) C(18) C(17) -63.2(6) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) C(18) C(19) -179.7(3) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) C(19) C(18) 2(2) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) C(19) C(20) -114(2) 1_555 1_555 1_555 1_555 yes C(1) P(1) Ru(1) C(14) -18.8(4) 1_555 1_555 1_555 1_555 yes C(1) P(1) Ru(1) C(15) -5.3(4) 1_555 1_555 1_555 1_555 yes C(1) P(1) Ru(1) C(18) -104.4(4) 1_555 1_555 1_555 1_555 yes C(1) P(1) Ru(1) C(19) -97.2(4) 1_555 1_555 1_555 1_555 yes C(2) P(1) Ru(1) C(14) 100.0(4) 1_555 1_555 1_555 1_555 yes C(2) P(1) Ru(1) C(15) 113.4(4) 1_555 1_555 1_555 1_555 yes C(2) P(1) Ru(1) C(18) 14.3(4) 1_555 1_555 1_555 1_555 yes C(2) P(1) Ru(1) C(19) 21.6(3) 1_555 1_555 1_555 1_555 yes C(3) P(1) Ru(1) C(14) -139.4(3) 1_555 1_555 1_555 1_555 yes C(3) P(1) Ru(1) C(15) -125.9(4) 1_555 1_555 1_555 1_555 yes C(3) P(1) Ru(1) C(18) 134.9(4) 1_555 1_555 1_555 1_555 yes C(3) P(1) Ru(1) C(19) 142.2(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) P(2) C(7) 174.0(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) P(2) C(8) -80.4(6) 1_555 1_555 1_555 1_555 yes C(5) P(2) Ru(1) C(14) 5.8(10) 1_555 1_555 1_555 1_555 yes C(5) P(2) Ru(1) C(15) -27.6(4) 1_555 1_555 1_555 1_555 yes C(5) P(2) Ru(1) C(18) 39.0(3) 1_555 1_555 1_555 1_555 yes C(5) P(2) Ru(1) C(19) 73.4(3) 1_555 1_555 1_555 1_555 yes C(5) P(2) C(7) C(6) 48.0(6) 1_555 1_555 1_555 1_555 yes C(5) P(2) C(8) C(9) 128.9(7) 1_555 1_555 1_555 1_555 yes C(6) C(7) P(2) C(8) -55.0(7) 1_555 1_555 1_555 1_555 yes C(7) P(2) Ru(1) C(14) -114.6(10) 1_555 1_555 1_555 1_555 yes C(7) P(2) Ru(1) C(15) -148.1(4) 1_555 1_555 1_555 1_555 yes C(7) P(2) Ru(1) C(18) -81.5(3) 1_555 1_555 1_555 1_555 yes C(7) P(2) Ru(1) C(19) -47.1(3) 1_555 1_555 1_555 1_555 yes C(7) P(2) C(8) C(9) -129.7(7) 1_555 1_555 1_555 1_555 yes C(8) P(2) Ru(1) C(14) 124.8(10) 1_555 1_555 1_555 1_555 yes C(8) P(2) Ru(1) C(15) 91.4(4) 1_555 1_555 1_555 1_555 yes C(8) P(2) Ru(1) C(18) 158.0(4) 1_555 1_555 1_555 1_555 yes C(8) P(2) Ru(1) C(19) -167.6(4) 1_555 1_555 1_555 1_555 yes C(8) C(9) P(3) C(11) -95.2(7) 1_555 1_555 1_555 1_555 yes C(8) C(9) P(3) C(13) 162.7(7) 1_555 1_555 1_555 1_555 yes C(9) P(3) Ru(1) C(14) 165.8(4) 1_555 1_555 1_555 1_555 yes C(9) P(3) Ru(1) C(15) -161.2(4) 1_555 1_555 1_555 1_555 yes C(9) P(3) Ru(1) C(18) -96.3(4) 1_555 1_555 1_555 1_555 yes C(9) P(3) Ru(1) C(19) -98(2) 1_555 1_555 1_555 1_555 yes C(9) P(3) C(11) C(10) -54.8(7) 1_555 1_555 1_555 1_555 yes C(9) P(3) C(13) C(12) 171.4(5) 1_555 1_555 1_555 1_555 yes C(10) C(11) P(3) C(13) 46.4(7) 1_555 1_555 1_555 1_555 yes C(11) P(3) Ru(1) C(14) -76.4(4) 1_555 1_555 1_555 1_555 yes C(11) P(3) Ru(1) C(15) -43.5(4) 1_555 1_555 1_555 1_555 yes C(11) P(3) Ru(1) C(18) 21.4(4) 1_555 1_555 1_555 1_555 yes C(11) P(3) Ru(1) C(19) 19(2) 1_555 1_555 1_555 1_555 yes C(11) P(3) C(13) C(12) 66.9(6) 1_555 1_555 1_555 1_555 yes C(13) P(3) Ru(1) C(14) 49.8(3) 1_555 1_555 1_555 1_555 yes C(13) P(3) Ru(1) C(15) 82.8(3) 1_555 1_555 1_555 1_555 yes C(13) P(3) Ru(1) C(18) 147.7(4) 1_555 1_555 1_555 1_555 yes C(13) P(3) Ru(1) C(19) 145(2) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) C(15) C(16) -122.0(7) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) C(18) C(17) 40.4(6) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) C(18) C(19) -76.1(4) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) C(19) C(18) 98.8(4) 1_555 1_555 1_555 1_555 yes C(14) Ru(1) C(19) C(20) -17.8(5) 1_555 1_555 1_555 1_555 yes C(14) C(15) Ru(1) C(18) 100.4(4) 1_555 1_555 1_555 1_555 yes C(14) C(15) Ru(1) C(19) 66.8(4) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) -49.4(10) 1_555 1_555 1_555 1_555 yes C(14) C(21) C(20) C(19) -17(1) 1_555 1_555 1_555 1_555 yes C(15) Ru(1) C(14) C(21) 118.8(7) 1_555 1_555 1_555 1_555 yes C(15) Ru(1) C(18) C(17) 4.6(6) 1_555 1_555 1_555 1_555 yes C(15) Ru(1) C(18) C(19) -111.9(4) 1_555 1_555 1_555 1_555 yes C(15) Ru(1) C(19) C(18) 64.9(4) 1_555 1_555 1_555 1_555 yes C(15) Ru(1) C(19) C(20) -51.7(5) 1_555 1_555 1_555 1_555 yes C(15) C(14) Ru(1) C(18) -74.2(4) 1_555 1_555 1_555 1_555 yes C(15) C(14) Ru(1) C(19) -110.3(4) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(21) C(20) 85.2(9) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) -30(1) 1_555 1_555 1_555 1_555 yes C(16) C(15) Ru(1) C(18) -21.6(6) 1_555 1_555 1_555 1_555 yes C(16) C(15) Ru(1) C(19) -55.2(6) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(14) C(21) -0.5(10) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 96.8(8) 1_555 1_555 1_555 1_555 yes C(17) C(18) Ru(1) C(19) 116.5(7) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -3.0(9) 1_555 1_555 1_555 1_555 yes C(18) Ru(1) C(14) C(21) 44.6(6) 1_555 1_555 1_555 1_555 yes C(18) Ru(1) C(19) C(20) -116.7(6) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) -56.9(9) 1_555 1_555 1_555 1_555 yes C(19) Ru(1) C(14) C(21) 8.4(6) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #=== END #------------------------------------------------------------------------------ data_Compound8a #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C24 H54 O2 P4 Ru ' _chemical_formula_moiety 'C24 H54 O2 P4 Ru ' _chemical_formula_weight 599.65 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 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 _cell_length_a 21.987(7) _cell_length_b 14.182(7) _cell_length_c 9.835(4) _cell_angle_alpha 90 _cell_angle_beta 90.64(4) _cell_angle_gamma 90 _cell_volume 3066(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 113.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.299 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.738 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.804 _exptl_absorpt_correction_T_max 0.988 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo Ka' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method ? _diffrn_reflns_number 5540 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_max 25.01 _diffrn_measured_fraction_theta_max 0.9974 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.9974 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 2.05 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5393 _reflns_number_gt 3940 _reflns_threshold_expression F^2^>3.0s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0518 _refine_ls_wR_factor_ref 0.0658 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3940 _refine_ls_number_parameters 275 _refine_ls_goodness_of_fit_ref 2.401 _refine_ls_weighting_scheme unit _refine_ls_shift/su_max 0.2911 _refine_diff_density_max 0.59 _refine_diff_density_min -0.44 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_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) ; '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) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.62091(3) -0.19863(4) -0.86601(6) 0.0394(2) Uani 1.00 d . . . P(1) P 0.6122(1) -0.0531(2) -0.7544(2) 0.0487(6) Uani 1.00 d . . . P(2) P 0.5290(1) -0.2321(2) -0.7567(2) 0.0564(7) Uani 1.00 d . . . P(3) P 0.6324(1) -0.3417(2) -0.9823(2) 0.0489(6) Uani 1.00 d . . . P(4) P 0.71490(10) -0.1631(1) -0.9598(2) 0.0445(6) Uani 1.00 d . . . O(1) O 0.6632(3) -0.2457(4) -0.6698(5) 0.055(2) Uani 1.00 d . . . O(2) O 0.7258(3) -0.3687(5) -0.6951(6) 0.078(2) Uani 1.00 d . . . C(1) C 0.5867(5) -0.1272(8) -1.1603(10) 0.076(3) Uani 1.00 d . . . C(2) C 0.5757(4) -0.1400(6) -1.0304(8) 0.054(3) Uani 1.00 d . . . C(3) C 0.7031(4) -0.3048(6) -0.6277(8) 0.056(3) Uani 1.00 d . . . C(4) C 0.7204(7) -0.2957(8) -0.4810(10) 0.105(4) Uani 1.00 d . . . C(5) C 0.6473(6) 0.017(1) -0.487(1) 0.110(5) Uani 1.00 d . . . C(6) C 0.6672(5) -0.0294(7) -0.619(1) 0.071(3) Uani 1.00 d . . . C(7) C 0.5961(6) 0.1472(7) -0.786(1) 0.098(4) Uani 1.00 d . . . C(8) C 0.6113(7) 0.0568(7) -0.854(1) 0.096(4) Uani 1.00 d . . . C(9) C 0.5370(4) -0.0491(7) -0.674(1) 0.072(3) Uani 1.00 d . . . C(10) C 0.5199(5) -0.144(1) -0.625(1) 0.109(5) Uani 1.00 d . . . C(11) C 0.5175(10) -0.343(2) -0.659(2) 0.20(1) Uani 1.00 d . . . C(12) C 0.543(2) -0.374(3) -0.564(3) 0.28(2) Uiso 1.00 d . . . C(13) C 0.4590(4) -0.232(1) -0.851(1) 0.117(5) Uani 1.00 d . . . C(14) C 0.3984(6) -0.228(2) -0.784(2) 0.162(7) Uani 1.00 d . . . C(15) C 0.5275(5) -0.3729(10) -1.142(1) 0.101(5) Uani 1.00 d . . . C(16) C 0.5940(5) -0.3637(7) -1.1474(9) 0.074(3) Uani 1.00 d . . . C(17) C 0.6404(6) -0.5452(7) -0.975(1) 0.094(4) Uani 1.00 d . . . C(18) C 0.6219(5) -0.4553(6) -0.8982(9) 0.073(3) Uani 1.00 d . . . C(19) C 0.7128(4) -0.3493(7) -1.0330(9) 0.062(3) Uani 1.00 d . . . C(20) C 0.7346(4) -0.2575(7) -1.0822(9) 0.061(3) Uani 1.00 d . . . C(21) C 0.7263(4) -0.0521(7) -1.0529(9) 0.066(3) Uani 1.00 d . . . C(22) C 0.7681(6) -0.0534(10) -1.175(1) 0.110(5) Uani 1.00 d . . . C(23) C 0.7787(4) -0.1665(7) -0.8410(9) 0.063(3) Uani 1.00 d . . . C(24) C 0.8429(4) -0.1396(9) -0.892(1) 0.081(4) Uani 1.00 d . . . H(1) H 0.5586 -0.0969 -1.2211 0.0907 Uiso 1.00 calc . . . H(2) H 0.6252 -0.1474 -1.1979 0.0907 Uiso 1.00 calc . . . H(3) H 0.5359 -0.1160 -1.0072 0.0667 Uiso 1.00 calc . . . H(4) H 0.7371 -0.2356 -0.4615 0.1246 Uiso 1.00 calc . . . H(5) H 0.6856 -0.3052 -0.4238 0.1246 Uiso 1.00 calc . . . H(6) H 0.7501 -0.3431 -0.4560 0.1246 Uiso 1.00 calc . . . H(7) H 0.6170 -0.0197 -0.4438 0.1292 Uiso 1.00 calc . . . H(8) H 0.6807 0.0261 -0.4261 0.1292 Uiso 1.00 calc . . . H(9) H 0.6300 0.0784 -0.5071 0.1292 Uiso 1.00 calc . . . H(10) H 0.6852 -0.0891 -0.5940 0.0867 Uiso 1.00 calc . . . H(11) H 0.6987 0.0089 -0.6569 0.0867 Uiso 1.00 calc . . . H(12) H 0.5559 0.1438 -0.7502 0.1165 Uiso 1.00 calc . . . H(13) H 0.6238 0.1598 -0.7123 0.1165 Uiso 1.00 calc . . . H(14) H 0.5977 0.1992 -0.8480 0.1165 Uiso 1.00 calc . . . H(15) H 0.6523 0.0648 -0.8909 0.1223 Uiso 1.00 calc . . . H(16) H 0.5845 0.0490 -0.9291 0.1223 Uiso 1.00 calc . . . H(17) H 0.5377 -0.0040 -0.5994 0.0880 Uiso 1.00 calc . . . H(18) H 0.5068 -0.0272 -0.7380 0.0880 Uiso 1.00 calc . . . H(19) H 0.4792 -0.1442 -0.5918 0.1286 Uiso 1.00 calc . . . H(20) H 0.5464 -0.1600 -0.5472 0.1286 Uiso 1.00 calc . . . H(21) H 0.4750 -0.3411 -0.6331 0.2225 Uiso 1.00 calc . . . H(22) H 0.5191 -0.3928 -0.7300 0.2225 Uiso 1.00 calc . . . H(23) H 0.5848 -0.3859 -0.5881 0.2788 Uiso 1.00 calc . . . H(24) H 0.5406 -0.3345 -0.4911 0.2788 Uiso 1.00 calc . . . H(25) H 0.5260 -0.4360 -0.5405 0.2788 Uiso 1.00 calc . . . H(26) H 0.4603 -0.1775 -0.9121 0.1401 Uiso 1.00 calc . . . H(27) H 0.4588 -0.2868 -0.9086 0.1401 Uiso 1.00 calc . . . H(28) H 0.3656 -0.2275 -0.8481 0.1818 Uiso 1.00 calc . . . H(29) H 0.3937 -0.2820 -0.7260 0.1818 Uiso 1.00 calc . . . H(30) H 0.3955 -0.1727 -0.7283 0.1818 Uiso 1.00 calc . . . H(31) H 0.5100 -0.3842 -1.2301 0.1177 Uiso 1.00 calc . . . H(32) H 0.5166 -0.4244 -1.0841 0.1177 Uiso 1.00 calc . . . H(33) H 0.5099 -0.3166 -1.1061 0.1177 Uiso 1.00 calc . . . H(34) H 0.6035 -0.3129 -1.2093 0.0897 Uiso 1.00 calc . . . H(35) H 0.6102 -0.4207 -1.1870 0.0897 Uiso 1.00 calc . . . H(36) H 0.6837 -0.5424 -0.9928 0.1102 Uiso 1.00 calc . . . H(37) H 0.6334 -0.6004 -0.9217 0.1102 Uiso 1.00 calc . . . H(38) H 0.6194 -0.5500 -1.0585 0.1102 Uiso 1.00 calc . . . H(39) H 0.6433 -0.4542 -0.8126 0.0891 Uiso 1.00 calc . . . H(40) H 0.5789 -0.4621 -0.8778 0.0891 Uiso 1.00 calc . . . H(41) H 0.7376 -0.3692 -0.9562 0.0754 Uiso 1.00 calc . . . H(42) H 0.7174 -0.3970 -1.1024 0.0754 Uiso 1.00 calc . . . H(43) H 0.7159 -0.2444 -1.1693 0.0754 Uiso 1.00 calc . . . H(44) H 0.7778 -0.2591 -1.0952 0.0754 Uiso 1.00 calc . . . H(45) H 0.6875 -0.0289 -1.0826 0.0807 Uiso 1.00 calc . . . H(46) H 0.7430 -0.0060 -0.9894 0.0807 Uiso 1.00 calc . . . H(47) H 0.7718 0.0059 -1.2166 0.1347 Uiso 1.00 calc . . . H(48) H 0.8081 -0.0755 -1.1484 0.1347 Uiso 1.00 calc . . . H(49) H 0.7526 -0.0979 -1.2418 0.1347 Uiso 1.00 calc . . . H(50) H 0.7696 -0.1252 -0.7657 0.0780 Uiso 1.00 calc . . . H(51) H 0.7817 -0.2295 -0.8046 0.0780 Uiso 1.00 calc . . . H(52) H 0.8421 -0.0757 -0.9271 0.0955 Uiso 1.00 calc . . . H(53) H 0.8727 -0.1427 -0.8220 0.0955 Uiso 1.00 calc . . . H(54) H 0.8544 -0.1801 -0.9649 0.0955 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 Ru(1) 0.0425(3) 0.0401(3) 0.0358(3) 0.0001(3) 0.0075(2) 0.0001(3) P(1) 0.049(1) 0.045(1) 0.053(1) 0.0041(10) 0.0080(10) -0.0052(10) P(2) 0.055(1) 0.064(1) 0.051(1) -0.012(1) 0.019(1) -0.007(1) P(3) 0.061(1) 0.048(1) 0.037(1) -0.004(1) 0.0056(9) -0.0056(9) P(4) 0.046(1) 0.047(1) 0.040(1) -0.0004(9) 0.0094(9) 0.0004(9) O(1) 0.072(4) 0.055(4) 0.037(3) 0.005(3) 0.004(3) 0.001(3) O(2) 0.096(5) 0.077(5) 0.062(4) 0.031(4) -0.009(4) -0.008(4) C(1) 0.085(7) 0.087(8) 0.055(6) 0.018(6) -0.004(5) 0.015(5) C(2) 0.049(5) 0.060(5) 0.054(5) 0.001(4) 0.001(4) 0.000(4) C(3) 0.074(6) 0.054(5) 0.041(4) 0.008(5) 0.000(4) 0.001(4) C(4) 0.18(1) 0.082(8) 0.049(6) 0.042(9) -0.034(7) -0.013(6) C(5) 0.12(1) 0.14(1) 0.068(7) -0.009(9) 0.024(7) -0.034(8) C(6) 0.071(7) 0.066(6) 0.077(7) 0.010(5) 0.008(5) -0.024(5) C(7) 0.14(1) 0.043(6) 0.110(9) 0.014(6) -0.007(8) -0.004(6) C(8) 0.17(1) 0.042(5) 0.082(7) 0.015(7) 0.018(8) 0.003(5) C(9) 0.046(5) 0.068(6) 0.104(8) 0.002(5) 0.010(5) -0.019(6) C(10) 0.061(7) 0.16(1) 0.108(9) -0.023(8) 0.035(6) -0.059(9) C(11) 0.16(2) 0.22(2) 0.21(2) -0.01(2) 0.10(2) 0.06(2) C(13) 0.038(5) 0.24(2) 0.070(7) -0.030(8) 0.000(5) -0.030(9) C(14) 0.084(10) 0.28(2) 0.12(1) -0.03(1) 0.036(8) -0.05(1) C(15) 0.072(8) 0.13(1) 0.096(9) -0.015(7) -0.015(6) -0.029(8) C(16) 0.101(8) 0.067(6) 0.054(6) 0.002(6) -0.001(5) -0.007(5) C(17) 0.16(1) 0.046(6) 0.073(7) 0.001(7) 0.018(7) -0.008(5) C(18) 0.114(9) 0.049(5) 0.057(6) -0.007(5) 0.022(6) -0.007(4) C(19) 0.060(6) 0.058(6) 0.068(6) 0.006(5) 0.009(5) -0.017(5) C(20) 0.049(5) 0.073(6) 0.063(5) -0.002(4) 0.017(4) -0.018(5) C(21) 0.062(6) 0.071(6) 0.064(6) -0.004(5) 0.010(5) 0.017(5) C(22) 0.13(1) 0.12(1) 0.085(8) -0.006(9) 0.049(8) 0.037(8) C(23) 0.041(5) 0.097(7) 0.052(5) 0.000(5) 0.001(4) -0.006(5) C(24) 0.047(6) 0.116(9) 0.079(7) -0.012(6) 0.009(5) -0.006(6) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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 Ru(1) P(1) 2.346(2) . . yes Ru(1) P(2) 2.347(2) . . yes Ru(1) P(3) 2.344(2) . . yes Ru(1) P(4) 2.328(2) . . yes Ru(1) O(1) 2.234(6) . . yes Ru(1) C(2) 2.064(9) . . yes P(1) C(6) 1.82(1) . . yes P(1) C(8) 1.84(1) . . yes P(1) C(9) 1.841(9) . . yes P(2) C(10) 1.81(1) . . yes P(2) C(11) 1.86(2) . . yes P(2) C(13) 1.79(1) . . yes P(3) C(16) 1.848(10) . . yes P(3) C(18) 1.828(9) . . yes P(3) C(19) 1.847(9) . . yes P(4) C(20) 1.855(9) . . yes P(4) C(21) 1.840(9) . . yes P(4) C(23) 1.816(9) . . yes O(1) C(3) 1.278(10) . . yes O(2) C(3) 1.232(10) . . yes C(1) C(2) 1.32(1) . . yes C(1) H(1) 0.958 . . no C(1) H(2) 0.971 . . no C(2) H(3) 0.968 . . no C(3) C(4) 1.49(1) . . yes C(4) H(4) 0.948 . . no C(4) H(5) 0.964 . . no C(4) H(6) 0.966 . . no C(5) C(6) 1.52(1) . . yes C(5) H(7) 0.953 . . no C(5) H(8) 0.952 . . no C(5) H(9) 0.966 . . no C(6) H(10) 0.966 . . no C(6) H(11) 0.959 . . no C(7) C(8) 1.48(1) . . yes C(7) H(12) 0.957 . . no C(7) H(13) 0.963 . . no C(7) H(14) 0.955 . . no C(8) H(15) 0.983 . . no C(8) H(16) 0.948 . . no C(9) C(10) 1.48(2) . . yes C(9) H(17) 0.975 . . no C(9) H(18) 0.960 . . no C(10) H(19) 0.955 . . no C(10) H(20) 0.981 . . no C(11) C(12) 1.18(3) . . yes C(11) H(21) 0.973 . . no C(11) H(22) 0.996 . . no C(12) H(23) 0.972 . . no C(12) H(24) 0.911 . . no C(12) H(25) 0.979 . . no C(13) C(14) 1.50(2) . . yes C(13) H(26) 0.983 . . no C(13) H(27) 0.962 . . no C(14) H(28) 0.955 . . no C(14) H(29) 0.959 . . no C(14) H(30) 0.957 . . no C(15) C(16) 1.47(2) . . yes C(15) H(31) 0.954 . . no C(15) H(32) 0.962 . . no C(15) H(33) 0.958 . . no C(16) H(34) 0.968 . . no C(16) H(35) 0.967 . . no C(17) C(18) 1.54(1) . . yes C(17) H(36) 0.971 . . no C(17) H(37) 0.955 . . no C(17) H(38) 0.942 . . no C(18) H(39) 0.960 . . no C(18) H(40) 0.973 . . no C(19) C(20) 1.47(1) . . yes C(19) H(41) 0.968 . . no C(19) H(42) 0.967 . . no C(20) H(43) 0.965 . . no C(20) H(44) 0.960 . . no C(21) C(22) 1.52(1) . . yes C(21) H(45) 0.956 . . no C(21) H(46) 0.973 . . no C(22) H(47) 0.940 . . no C(22) H(48) 0.966 . . no C(22) H(49) 0.971 . . no C(23) C(24) 1.55(1) . . yes C(23) H(50) 0.966 . . no C(23) H(51) 0.964 . . no C(24) H(52) 0.970 . . no C(24) H(53) 0.946 . . no C(24) H(54) 0.955 . . 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 P(1) Ru(1) P(2) 83.59(8) . 1_555 1_555 yes P(1) Ru(1) P(3) 177.95(8) . 1_555 1_555 yes P(1) Ru(1) P(4) 94.16(8) . 1_555 1_555 yes P(1) Ru(1) O(1) 83.9(2) . 1_555 1_555 yes P(1) Ru(1) C(2) 88.4(2) . 1_555 1_555 yes P(2) Ru(1) P(3) 98.41(8) . 1_555 1_555 yes P(2) Ru(1) P(4) 176.06(8) . 1_555 1_555 yes P(2) Ru(1) O(1) 84.0(2) . 1_555 1_555 yes P(2) Ru(1) C(2) 91.8(2) . 1_555 1_555 yes P(3) Ru(1) P(4) 83.87(8) . 1_555 1_555 yes P(3) Ru(1) O(1) 96.7(2) . 1_555 1_555 yes P(3) Ru(1) C(2) 91.1(2) . 1_555 1_555 yes P(4) Ru(1) O(1) 92.5(2) . 1_555 1_555 yes P(4) Ru(1) C(2) 91.4(2) . 1_555 1_555 yes O(1) Ru(1) C(2) 171.6(3) . 1_555 1_555 yes Ru(1) P(1) C(6) 116.6(3) . 1_555 1_555 yes Ru(1) P(1) C(8) 119.8(4) . 1_555 1_555 yes Ru(1) P(1) C(9) 107.8(3) . 1_555 1_555 yes C(6) P(1) C(8) 103.6(5) . 1_555 1_555 yes C(6) P(1) C(9) 105.9(5) . 1_555 1_555 yes C(8) P(1) C(9) 101.4(5) . 1_555 1_555 yes Ru(1) P(2) C(10) 107.0(4) . 1_555 1_555 yes Ru(1) P(2) C(11) 122.0(6) . 1_555 1_555 yes Ru(1) P(2) C(13) 120.3(4) . 1_555 1_555 yes C(10) P(2) C(11) 101.3(9) . 1_555 1_555 yes C(10) P(2) C(13) 105.6(6) . 1_555 1_555 yes C(11) P(2) C(13) 98.3(10) . 1_555 1_555 yes Ru(1) P(3) C(16) 121.7(3) . 1_555 1_555 yes Ru(1) P(3) C(18) 121.8(3) . 1_555 1_555 yes Ru(1) P(3) C(19) 106.9(3) . 1_555 1_555 yes C(16) P(3) C(18) 101.0(5) . 1_555 1_555 yes C(16) P(3) C(19) 100.5(5) . 1_555 1_555 yes C(18) P(3) C(19) 101.3(5) . 1_555 1_555 yes Ru(1) P(4) C(20) 108.4(3) . 1_555 1_555 yes Ru(1) P(4) C(21) 120.6(3) . 1_555 1_555 yes Ru(1) P(4) C(23) 114.9(3) . 1_555 1_555 yes C(20) P(4) C(21) 105.1(4) . 1_555 1_555 yes C(20) P(4) C(23) 102.4(4) . 1_555 1_555 yes C(21) P(4) C(23) 103.6(5) . 1_555 1_555 yes Ru(1) O(1) C(3) 138.9(5) . 1_555 1_555 yes C(2) C(1) H(1) 122.9 . 1_555 1_555 no C(2) C(1) H(2) 120.0 . 1_555 1_555 no H(1) C(1) H(2) 117.1 . 1_555 1_555 no Ru(1) C(2) C(1) 136.4(7) . 1_555 1_555 yes Ru(1) C(2) H(3) 112.7 . 1_555 1_555 no C(1) C(2) H(3) 111.0 . 1_555 1_555 no O(1) C(3) O(2) 126.0(8) . 1_555 1_555 yes O(1) C(3) C(4) 115.0(8) . 1_555 1_555 yes O(2) C(3) C(4) 118.9(9) . 1_555 1_555 yes C(3) C(4) H(4) 111.6 . 1_555 1_555 no C(3) C(4) H(5) 110.9 . 1_555 1_555 no C(3) C(4) H(6) 110.5 . 1_555 1_555 no H(4) C(4) H(5) 108.5 . 1_555 1_555 no H(4) C(4) H(6) 108.3 . 1_555 1_555 no H(5) C(4) H(6) 107.0 . 1_555 1_555 no C(6) C(5) H(7) 110.7 . 1_555 1_555 no C(6) C(5) H(8) 111.5 . 1_555 1_555 no C(6) C(5) H(9) 109.6 . 1_555 1_555 no H(7) C(5) H(8) 109.0 . 1_555 1_555 no H(7) C(5) H(9) 107.9 . 1_555 1_555 no H(8) C(5) H(9) 108.0 . 1_555 1_555 no P(1) C(6) C(5) 120.5(8) . 1_555 1_555 yes P(1) C(6) H(10) 106.9 . 1_555 1_555 no P(1) C(6) H(11) 107.2 . 1_555 1_555 no C(5) C(6) H(10) 106.7 . 1_555 1_555 no C(5) C(6) H(11) 107.5 . 1_555 1_555 no H(10) C(6) H(11) 107.4 . 1_555 1_555 no C(8) C(7) H(12) 109.7 . 1_555 1_555 no C(8) C(7) H(13) 110.8 . 1_555 1_555 no C(8) C(7) H(14) 112.0 . 1_555 1_555 no H(12) C(7) H(13) 107.8 . 1_555 1_555 no H(12) C(7) H(14) 108.5 . 1_555 1_555 no H(13) C(7) H(14) 108.0 . 1_555 1_555 no P(1) C(8) C(7) 119.7(8) . 1_555 1_555 yes P(1) C(8) H(15) 106.9 . 1_555 1_555 no P(1) C(8) H(16) 108.6 . 1_555 1_555 no C(7) C(8) H(15) 106.1 . 1_555 1_555 no C(7) C(8) H(16) 108.0 . 1_555 1_555 no H(15) C(8) H(16) 106.9 . 1_555 1_555 no P(1) C(9) C(10) 110.1(7) . 1_555 1_555 yes P(1) C(9) H(17) 109.7 . 1_555 1_555 no P(1) C(9) H(18) 110.4 . 1_555 1_555 no C(10) C(9) H(17) 110.6 . 1_555 1_555 no C(10) C(9) H(18) 109.4 . 1_555 1_555 no H(17) C(9) H(18) 106.5 . 1_555 1_555 no P(2) C(10) C(9) 111.2(8) . 1_555 1_555 yes P(2) C(10) H(19) 110.9 . 1_555 1_555 no P(2) C(10) H(20) 109.4 . 1_555 1_555 no C(9) C(10) H(19) 110.6 . 1_555 1_555 no C(9) C(10) H(20) 108.1 . 1_555 1_555 no H(19) C(10) H(20) 106.5 . 1_555 1_555 no P(2) C(11) C(12) 131(2) . 1_555 1_555 yes P(2) C(11) H(21) 104.9 . 1_555 1_555 no P(2) C(11) H(22) 103.8 . 1_555 1_555 no C(12) C(11) H(21) 104.0 . 1_555 1_555 no C(12) C(11) H(22) 105.5 . 1_555 1_555 no H(21) C(11) H(22) 104.0 . 1_555 1_555 no C(11) C(12) H(23) 108.0 . 1_555 1_555 no C(11) C(12) H(24) 111.4 . 1_555 1_555 no C(11) C(12) H(25) 110.6 . 1_555 1_555 no H(23) C(12) H(24) 110.9 . 1_555 1_555 no H(23) C(12) H(25) 105.3 . 1_555 1_555 no H(24) C(12) H(25) 110.3 . 1_555 1_555 no P(2) C(13) C(14) 122.6(9) . 1_555 1_555 yes P(2) C(13) H(26) 106.6 . 1_555 1_555 no P(2) C(13) H(27) 107.7 . 1_555 1_555 no C(14) C(13) H(26) 105.9 . 1_555 1_555 no C(14) C(13) H(27) 107.2 . 1_555 1_555 no H(26) C(13) H(27) 105.8 . 1_555 1_555 no C(13) C(14) H(28) 112.1 . 1_555 1_555 no C(13) C(14) H(29) 109.4 . 1_555 1_555 no C(13) C(14) H(30) 110.3 . 1_555 1_555 no H(28) C(14) H(29) 108.3 . 1_555 1_555 no H(28) C(14) H(30) 108.5 . 1_555 1_555 no H(29) C(14) H(30) 108.1 . 1_555 1_555 no C(16) C(15) H(31) 112.1 . 1_555 1_555 no C(16) C(15) H(32) 109.9 . 1_555 1_555 no C(16) C(15) H(33) 110.2 . 1_555 1_555 no H(31) C(15) H(32) 108.1 . 1_555 1_555 no H(31) C(15) H(33) 108.5 . 1_555 1_555 no H(32) C(15) H(33) 107.9 . 1_555 1_555 no P(3) C(16) C(15) 115.5(8) . 1_555 1_555 yes P(3) C(16) H(34) 109.1 . 1_555 1_555 no P(3) C(16) H(35) 109.1 . 1_555 1_555 no C(15) C(16) H(34) 108.0 . 1_555 1_555 no C(15) C(16) H(35) 108.2 . 1_555 1_555 no H(34) C(16) H(35) 106.6 . 1_555 1_555 no C(18) C(17) H(36) 108.7 . 1_555 1_555 no C(18) C(17) H(37) 111.5 . 1_555 1_555 no C(18) C(17) H(38) 111.0 . 1_555 1_555 no H(36) C(17) H(37) 107.4 . 1_555 1_555 no H(36) C(17) H(38) 108.4 . 1_555 1_555 no H(37) C(17) H(38) 109.8 . 1_555 1_555 no P(3) C(18) C(17) 118.3(7) . 1_555 1_555 yes P(3) C(18) H(39) 108.6 . 1_555 1_555 no P(3) C(18) H(40) 107.9 . 1_555 1_555 no C(17) C(18) H(39) 108.3 . 1_555 1_555 no C(17) C(18) H(40) 106.4 . 1_555 1_555 no H(39) C(18) H(40) 106.8 . 1_555 1_555 no P(3) C(19) C(20) 110.7(6) . 1_555 1_555 yes P(3) C(19) H(41) 109.8 . 1_555 1_555 no P(3) C(19) H(42) 109.8 . 1_555 1_555 no C(20) C(19) H(41) 109.4 . 1_555 1_555 no C(20) C(19) H(42) 110.5 . 1_555 1_555 no H(41) C(19) H(42) 106.6 . 1_555 1_555 no P(4) C(20) C(19) 110.2(6) . 1_555 1_555 yes P(4) C(20) H(43) 109.7 . 1_555 1_555 no P(4) C(20) H(44) 110.0 . 1_555 1_555 no C(19) C(20) H(43) 108.9 . 1_555 1_555 no C(19) C(20) H(44) 110.5 . 1_555 1_555 no H(43) C(20) H(44) 107.5 . 1_555 1_555 no P(4) C(21) C(22) 118.0(8) . 1_555 1_555 yes P(4) C(21) H(45) 108.7 . 1_555 1_555 no P(4) C(21) H(46) 107.9 . 1_555 1_555 no C(22) C(21) H(45) 107.9 . 1_555 1_555 no C(22) C(21) H(46) 106.7 . 1_555 1_555 no H(45) C(21) H(46) 107.0 . 1_555 1_555 no C(21) C(22) H(47) 113.0 . 1_555 1_555 no C(21) C(22) H(48) 110.3 . 1_555 1_555 no C(21) C(22) H(49) 109.3 . 1_555 1_555 no H(47) C(22) H(48) 109.0 . 1_555 1_555 no H(47) C(22) H(49) 108.5 . 1_555 1_555 no H(48) C(22) H(49) 106.4 . 1_555 1_555 no P(4) C(23) C(24) 119.0(7) . 1_555 1_555 yes P(4) C(23) H(50) 108.2 . 1_555 1_555 no P(4) C(23) H(51) 108.2 . 1_555 1_555 no C(24) C(23) H(50) 107.2 . 1_555 1_555 no C(24) C(23) H(51) 106.7 . 1_555 1_555 no H(50) C(23) H(51) 106.9 . 1_555 1_555 no C(23) C(24) H(52) 109.3 . 1_555 1_555 no C(23) C(24) H(53) 112.3 . 1_555 1_555 no C(23) C(24) H(54) 110.2 . 1_555 1_555 no H(52) C(24) H(53) 108.1 . 1_555 1_555 no H(52) C(24) H(54) 107.4 . 1_555 1_555 no H(53) C(24) H(54) 109.4 . 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 Ru(1) P(1) C(6) C(5) -138.6(9) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(8) C(7) 170.3(9) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(9) C(10) 35.3(9) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(10) C(9) 42.1(9) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(11) C(12) 60(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(13) C(14) -163(1) 1_555 1_555 1_555 1_555 yes Ru(1) P(3) C(16) C(15) -68.8(10) 1_555 1_555 1_555 1_555 yes Ru(1) P(3) C(18) C(17) -170.1(8) 1_555 1_555 1_555 1_555 yes Ru(1) P(3) C(19) C(20) -41.4(7) 1_555 1_555 1_555 1_555 yes Ru(1) P(4) C(20) C(19) -35.5(7) 1_555 1_555 1_555 1_555 yes Ru(1) P(4) C(21) C(22) -144.5(8) 1_555 1_555 1_555 1_555 yes Ru(1) P(4) C(23) C(24) -177.4(7) 1_555 1_555 1_555 1_555 yes Ru(1) O(1) C(3) O(2) -11(1) 1_555 1_555 1_555 1_555 yes Ru(1) O(1) C(3) C(4) 171.0(8) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(10) -15.0(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(11) -130(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(13) 105.2(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(3) C(16) -83(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(3) C(18) 146(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(3) C(19) 30(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(4) C(20) -171.7(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(4) C(21) -50.7(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(4) C(23) 74.5(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) O(1) C(3) -149.5(9) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 122(1) 1_555 1_555 1_555 1_555 yes P(1) C(9) C(10) P(2) -50(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(6) 111.1(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(8) -122.7(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(9) -7.7(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(3) C(16) 83.5(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(3) C(18) -46.7(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(3) C(19) -162.2(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(4) C(20) 133(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(4) C(21) -105(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(4) C(23) 19(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) O(1) C(3) 126.4(9) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) -153(1) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(1) C(6) -81(2) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(1) C(8) 44(2) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(1) C(9) 159(2) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(2) C(10) 165.4(5) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(2) C(11) 49(1) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(2) C(13) -74.4(6) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(4) C(20) 7.7(3) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(4) C(21) 128.8(4) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) P(4) C(23) -106.1(4) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) O(1) C(3) 28.6(9) 1_555 1_555 1_555 1_555 yes P(3) Ru(1) C(2) C(1) -55(1) 1_555 1_555 1_555 1_555 yes P(3) C(19) C(20) P(4) 49.4(8) 1_555 1_555 1_555 1_555 yes P(4) Ru(1) P(1) C(6) -65.6(4) 1_555 1_555 1_555 1_555 yes P(4) Ru(1) P(1) C(8) 60.6(5) 1_555 1_555 1_555 1_555 yes P(4) Ru(1) P(1) C(9) 175.5(4) 1_555 1_555 1_555 1_555 yes P(4) Ru(1) P(2) C(10) 40(1) 1_555 1_555 1_555 1_555 yes P(4) Ru(1) P(2) C(11) -75(1) 1_555 1_555 1_555 1_555 yes P(4) Ru(1) P(2) C(13) 160(1) 1_555 1_555 1_555 1_555 yes P(4) Ru(1) P(3) C(16) -99.7(4) 1_555 1_555 1_555 1_555 yes P(4) Ru(1) P(3) C(18) 130.0(5) 1_555 1_555 1_555 1_555 yes P(4) Ru(1) P(3) C(19) 14.6(3) 1_555 1_555 1_555 1_555 yes P(4) Ru(1) O(1) C(3) -55.6(9) 1_555 1_555 1_555 1_555 yes P(4) Ru(1) C(2) C(1) 28(1) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) P(1) C(6) 26.5(4) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) P(1) C(8) 152.7(6) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) P(1) C(9) -92.4(4) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) P(2) C(10) 69.5(6) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) P(2) C(11) -46(1) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) P(2) C(13) -170.3(7) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) P(3) C(16) 168.4(4) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) P(3) C(18) 38.2(5) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) P(3) C(19) -77.3(4) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) P(4) C(20) 104.2(4) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) P(4) C(21) -134.7(4) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) P(4) C(23) -9.6(4) 1_555 1_555 1_555 1_555 yes O(1) Ru(1) C(2) C(1) 146(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(6) -156.9(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(8) -30.7(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(9) 84.2(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(10) -103.2(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(11) 141(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(13) 17.0(7) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(3) C(16) -8.4(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(3) C(18) -138.7(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(3) C(19) 105.8(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(4) C(20) -83.3(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(4) C(21) 37.8(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(4) C(23) 162.9(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) O(1) C(3) -173(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) P(1) C(8) 87(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) P(1) C(9) -18(1) 1_555 1_555 1_555 1_555 yes C(6) P(1) C(8) C(7) -57(1) 1_555 1_555 1_555 1_555 yes C(6) P(1) C(9) C(10) -90.2(9) 1_555 1_555 1_555 1_555 yes C(7) C(8) P(1) C(9) 52(1) 1_555 1_555 1_555 1_555 yes C(8) P(1) C(9) C(10) 161.9(8) 1_555 1_555 1_555 1_555 yes C(9) C(10) P(2) C(11) 170(1) 1_555 1_555 1_555 1_555 yes C(9) C(10) P(2) C(13) -87.1(9) 1_555 1_555 1_555 1_555 yes C(10) P(2) C(11) C(12) -58(3) 1_555 1_555 1_555 1_555 yes C(10) P(2) C(13) C(14) -42(1) 1_555 1_555 1_555 1_555 yes C(11) P(2) C(13) C(14) 61(1) 1_555 1_555 1_555 1_555 yes C(12) C(11) P(2) C(13) -165(3) 1_555 1_555 1_555 1_555 yes C(15) C(16) P(3) C(18) 69.9(10) 1_555 1_555 1_555 1_555 yes C(15) C(16) P(3) C(19) 173.7(9) 1_555 1_555 1_555 1_555 yes C(16) P(3) C(18) C(17) 51(1) 1_555 1_555 1_555 1_555 yes C(16) P(3) C(19) C(20) 86.5(7) 1_555 1_555 1_555 1_555 yes C(17) C(18) P(3) C(19) -51(1) 1_555 1_555 1_555 1_555 yes C(18) P(3) C(19) C(20) -170.0(7) 1_555 1_555 1_555 1_555 yes C(19) C(20) P(4) C(21) -165.7(7) 1_555 1_555 1_555 1_555 yes C(19) C(20) P(4) C(23) 86.4(7) 1_555 1_555 1_555 1_555 yes C(20) P(4) C(21) C(22) -21.9(10) 1_555 1_555 1_555 1_555 yes C(20) P(4) C(23) C(24) 65.3(9) 1_555 1_555 1_555 1_555 yes C(21) P(4) C(23) C(24) -43.8(9) 1_555 1_555 1_555 1_555 yes C(22) C(21) P(4) C(23) 85.2(9) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag #------------------------------------------------------------------------------ #=== END