Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_global loop_ _publ_author_name 'Dodo, Noriko' 'Matsushima, Y.' 'Onitsuka, Kiyotaka' 'Takahashi, Shigetoshi' _journal_coden_Cambridge 182 _publ_contact_author_name 'Dr. Kiyotaka ONITSUKA' _publ_contact_author_email onitsuka@sanken.osaka-u.ac.jp data_[(2,4-Me2C5H2COOC2H4PPh2)Ru(AN)2](PF6) complex 1a _database_code_CSD 147977 #------------------------------------------------------------------------------ _audit_creation_date 'Thu Aug 3 04:41:58 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 677.53 _chemical_formula_analytical ? _chemical_formula_sum 'C26 H28 F6 N2 O2 P2 Ru ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 19.838(6) _cell_length_b 10.375(4) _cell_length_c 13.746(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2829(3) _cell_formula_units_Z 4 _cell_measurement_temperature 198.2 _cell_measurement_reflns_used 17 _cell_measurement_theta_min 17.7 _cell_measurement_theta_max 18.9 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21 ' _symmetry_Int_Tables_number 33 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.500 _exptl_crystal_density_diffrn 1.590 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1368.00 _exptl_absorpt_coefficient_mu 0.734 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.899 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 198.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -4.20 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 -1 2 1 3 1 0 2 1 _diffrn_reflns_number 3374 _reflns_number_total 3374 _reflns_number_gt 2740 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.065 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.53 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00095 _diffrn_orient_matrix_UB_12 0.05541 _diffrn_orient_matrix_UB_13 -0.05951 _diffrn_orient_matrix_UB_21 -0.04995 _diffrn_orient_matrix_UB_22 0.01150 _diffrn_orient_matrix_UB_23 0.00445 _diffrn_orient_matrix_UB_31 0.00669 _diffrn_orient_matrix_UB_32 0.07802 _diffrn_orient_matrix_UB_33 0.04161 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru -0.12008(2) -0.13990(3) -0.0038(1) 0.02602(8) Uani 1.00 d . . . P(1) P -0.12833(6) -0.2307(1) -0.1585(1) 0.0257(3) Uani 1.00 d . . . P(2) P -0.5658(1) -0.1519(2) -0.5992(2) 0.0685(6) Uani 1.00 d . . . F(1) F -0.5472(4) -0.0095(6) -0.5856(8) 0.194(3) Uani 1.00 d . . . F(2) F -0.5783(3) -0.2995(6) -0.6056(8) 0.131(3) Uani 1.00 d . . . F(3) F -0.5504(6) -0.161(1) -0.4908(7) 0.235(5) Uani 1.00 d . . . F(4) F -0.5839(8) -0.145(1) -0.7051(7) 0.213(5) Uani 1.00 d . . . F(5) F -0.6407(3) -0.1335(6) -0.5642(8) 0.124(3) Uani 1.00 d . . . F(6) F -0.4897(3) -0.1811(7) -0.6267(8) 0.139(3) Uani 1.00 d . . . O(1) O 0.0678(2) -0.1512(4) -0.0751(4) 0.049(1) Uani 1.00 d . . . O(2) O -0.0044(2) -0.0671(4) -0.1859(3) 0.0403(10) Uani 1.00 d . . . N(1) N -0.1053(3) -0.3238(5) 0.0486(4) 0.034(1) Uani 1.00 d . . . N(2) N -0.2214(2) -0.1630(4) 0.0206(4) 0.032(1) Uani 1.00 d . . . C(1) C -0.0288(3) -0.0311(5) -0.0227(5) 0.035(1) Uani 1.00 d . . . C(2) C -0.0339(3) -0.0609(6) 0.0775(5) 0.039(1) Uani 1.00 d . . . C(3) C -0.0932(3) -0.0040(6) 0.1134(5) 0.039(1) Uani 1.00 d . . . C(4) C -0.1250(3) 0.0652(6) 0.0363(5) 0.039(1) Uani 1.00 d . . . C(5) C -0.0856(3) 0.0488(5) -0.0477(5) 0.036(1) Uani 1.00 d . . . C(6) C 0.0141(3) -0.1424(6) 0.1361(6) 0.045(2) Uani 1.00 d . . . C(7) C -0.1886(4) 0.1410(6) 0.0449(6) 0.050(2) Uani 1.00 d . . . C(8) C 0.0171(3) -0.0879(6) -0.0950(5) 0.038(1) Uani 1.00 d . . . C(9) C 0.0004(3) -0.1786(6) -0.2489(5) 0.041(2) Uani 1.00 d . . . C(10) C -0.0473(3) -0.2846(5) -0.2110(5) 0.034(1) Uani 1.00 d . . . C(11) C -0.1778(3) -0.3803(5) -0.1653(4) 0.028(1) Uani 1.00 d . . . C(12) C -0.1471(3) -0.5001(5) -0.1613(5) 0.041(1) Uani 1.00 d . . . C(13) C -0.1876(4) -0.6107(6) -0.1675(6) 0.050(2) Uani 1.00 d . . . C(14) C -0.2573(4) -0.6013(6) -0.1715(5) 0.047(1) Uani 1.00 d . . . C(15) C -0.2867(3) -0.4835(6) -0.1700(5) 0.041(1) Uani 1.00 d . . . C(16) C -0.2479(3) -0.3722(5) -0.1696(5) 0.034(1) Uani 1.00 d . . . C(17) C -0.1674(3) -0.1325(5) -0.2535(4) 0.031(1) Uani 1.00 d . . . C(18) C -0.2095(3) -0.0321(6) -0.2290(5) 0.040(1) Uani 1.00 d . . . C(19) C -0.2396(4) 0.0398(6) -0.3045(5) 0.044(2) Uani 1.00 d . . . C(20) C -0.2281(4) 0.0110(7) -0.3982(5) 0.051(2) Uani 1.00 d . . . C(21) C -0.1863(4) -0.0897(7) -0.4239(5) 0.045(2) Uani 1.00 d . . . C(22) C -0.1567(3) -0.1620(5) -0.3513(5) 0.037(1) Uani 1.00 d . . . C(23) C -0.0946(3) -0.4241(6) 0.0798(5) 0.039(1) Uani 1.00 d . . . C(24) C -0.0812(5) -0.5497(7) 0.1204(6) 0.063(2) Uani 1.00 d . . . C(25) C -0.2777(3) -0.1562(6) 0.0394(5) 0.037(1) Uani 1.00 d . . . C(26) C -0.3486(4) -0.1507(8) 0.0648(7) 0.064(2) Uani 1.00 d . . . H(1) H -0.1095 -0.0105 0.1782 0.0465 Uiso 1.00 calc . . . H(2) H -0.0948 0.0842 -0.1101 0.0429 Uiso 1.00 calc . . . H(3) H -0.0089 -0.2162 0.1599 0.0537 Uiso 1.00 calc . . . H(4) H 0.0308 -0.0935 0.1894 0.0537 Uiso 1.00 calc . . . H(5) H 0.0506 -0.1687 0.0961 0.0537 Uiso 1.00 calc . . . H(6) H -0.1800 0.2285 0.0288 0.0594 Uiso 1.00 calc . . . H(7) H -0.2050 0.1359 0.1097 0.0594 Uiso 1.00 calc . . . H(8) H -0.2214 0.1069 0.0015 0.0594 Uiso 1.00 calc . . . H(9) H 0.0454 -0.2097 -0.2491 0.0496 Uiso 1.00 calc . . . H(10) H -0.0123 -0.1552 -0.3132 0.0496 Uiso 1.00 calc . . . H(11) H -0.0572 -0.3404 -0.2640 0.0409 Uiso 1.00 calc . . . H(12) H -0.0239 -0.3313 -0.1621 0.0409 Uiso 1.00 calc . . . H(13) H -0.0996 -0.5072 -0.1544 0.0495 Uiso 1.00 calc . . . H(14) H -0.1669 -0.6933 -0.1690 0.0595 Uiso 1.00 calc . . . H(15) H -0.2841 -0.6769 -0.1754 0.0569 Uiso 1.00 calc . . . H(16) H -0.3345 -0.4770 -0.1693 0.0486 Uiso 1.00 calc . . . H(17) H -0.2692 -0.2902 -0.1721 0.0408 Uiso 1.00 calc . . . H(18) H -0.2179 -0.0116 -0.1628 0.0479 Uiso 1.00 calc . . . H(19) H -0.2686 0.1098 -0.2887 0.0525 Uiso 1.00 calc . . . H(20) H -0.2491 0.0608 -0.4477 0.0608 Uiso 1.00 calc . . . H(21) H -0.1781 -0.1089 -0.4904 0.0538 Uiso 1.00 calc . . . H(22) H -0.1287 -0.2328 -0.3682 0.0439 Uiso 1.00 calc . . . H(23) H -0.0974 -0.6143 0.0773 0.0759 Uiso 1.00 calc . . . H(24) H -0.1034 -0.5575 0.1814 0.0759 Uiso 1.00 calc . . . H(25) H -0.0340 -0.5601 0.1294 0.0759 Uiso 1.00 calc . . . H(26) H -0.3659 -0.0676 0.0498 0.0767 Uiso 1.00 calc . . . H(27) H -0.3538 -0.1667 0.1324 0.0767 Uiso 1.00 calc . . . H(28) H -0.3726 -0.2140 0.0289 0.0767 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) 0.0265(2) 0.0242(2) 0.0274(2) -0.0025(1) 0.0019(2) -0.0001(2) P(1) 0.0285(6) 0.0217(5) 0.0268(6) -0.0002(5) 0.0021(5) 0.0022(5) P(2) 0.069(1) 0.073(1) 0.064(1) -0.025(1) 0.013(1) -0.008(1) F(1) 0.229(7) 0.062(3) 0.291(10) -0.053(4) 0.174(6) -0.024(5) F(2) 0.079(4) 0.073(2) 0.240(10) -0.018(3) 0.026(5) -0.005(5) F(3) 0.180(8) 0.45(2) 0.075(3) -0.100(9) -0.039(6) 0.057(8) F(4) 0.30(1) 0.28(1) 0.063(3) 0.100(9) -0.023(6) 0.022(6) F(5) 0.075(3) 0.104(5) 0.192(8) 0.002(3) 0.049(4) -0.032(5) F(6) 0.067(3) 0.139(5) 0.213(9) -0.035(3) 0.049(4) -0.030(6) O(1) 0.033(2) 0.058(3) 0.057(3) 0.002(2) 0.006(2) -0.005(2) O(2) 0.046(2) 0.031(2) 0.044(2) -0.005(2) 0.014(2) -0.003(2) N(1) 0.038(2) 0.031(2) 0.033(3) -0.001(2) -0.002(2) 0.003(2) N(2) 0.030(1) 0.028(2) 0.038(3) -0.005(2) 0.003(2) 0.003(2) C(1) 0.030(2) 0.026(2) 0.049(3) -0.009(1) 0.002(2) 0.000(2) C(2) 0.033(2) 0.038(3) 0.046(3) -0.008(2) -0.007(2) -0.013(2) C(3) 0.034(2) 0.045(3) 0.037(3) -0.011(2) -0.002(2) -0.020(2) C(4) 0.040(3) 0.023(2) 0.053(3) -0.005(2) 0.005(2) -0.007(2) C(5) 0.035(3) 0.021(2) 0.052(3) -0.005(2) 0.004(2) 0.001(2) C(6) 0.037(3) 0.044(3) 0.054(4) -0.002(2) -0.007(3) -0.004(3) C(7) 0.048(3) 0.029(3) 0.072(5) 0.008(2) 0.013(4) -0.012(3) C(8) 0.032(2) 0.035(3) 0.047(2) -0.014(2) 0.010(2) 0.003(2) C(9) 0.046(3) 0.034(3) 0.045(3) -0.009(2) 0.016(3) -0.006(2) C(10) 0.035(2) 0.027(2) 0.040(3) 0.007(2) 0.008(2) -0.003(2) C(11) 0.035(2) 0.026(2) 0.023(2) -0.005(1) 0.002(2) -0.001(2) C(12) 0.049(3) 0.027(2) 0.048(3) 0.002(2) 0.011(3) 0.003(3) C(13) 0.067(3) 0.022(2) 0.059(4) -0.004(2) 0.016(4) 0.003(3) C(14) 0.067(3) 0.038(2) 0.038(3) -0.024(2) 0.014(3) -0.005(3) C(15) 0.035(3) 0.050(2) 0.037(3) -0.015(2) 0.004(3) 0.001(3) C(16) 0.035(2) 0.036(3) 0.031(3) 0.002(2) -0.003(2) -0.001(2) C(17) 0.035(3) 0.027(2) 0.031(2) -0.001(2) -0.006(2) 0.009(2) C(18) 0.050(3) 0.034(3) 0.036(3) 0.010(2) 0.003(3) -0.006(2) C(19) 0.057(4) 0.029(3) 0.046(3) 0.012(3) -0.007(3) 0.002(2) C(20) 0.071(4) 0.041(3) 0.040(3) 0.008(3) -0.012(3) 0.013(3) C(21) 0.061(4) 0.045(3) 0.028(3) 0.000(3) -0.008(3) 0.004(3) C(22) 0.042(3) 0.032(3) 0.036(2) 0.004(2) 0.002(3) 0.001(2) C(23) 0.051(3) 0.032(2) 0.033(3) 0.001(3) -0.002(3) 0.001(2) C(24) 0.082(5) 0.040(3) 0.068(5) 0.009(4) -0.006(4) 0.024(3) C(25) 0.032(2) 0.039(3) 0.039(3) -0.007(2) 0.000(2) -0.001(3) C(26) 0.034(2) 0.083(6) 0.074(6) -0.006(3) 0.012(3) 0.003(5) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack -0.07(7) _refine_ls_number_reflns 2740 _refine_ls_number_parameters 353 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0443 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0604 _refine_ls_wR_factor_gt 0.0604 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.137 _refine_ls_shift/su_max 0.0700 _refine_ls_shift/su_mean 0.0040 _refine_diff_density_min -1.07 _refine_diff_density_max 0.69 #------------------------------------------------------------------------------ _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) 2.332(2) 1_555 1_555 yes Ru(1) N(1) 2.060(5) 1_555 1_555 yes Ru(1) N(2) 2.051(5) 1_555 1_555 yes Ru(1) C(1) 2.149(5) 1_555 1_555 yes Ru(1) C(2) 2.201(6) 1_555 1_555 yes Ru(1) C(3) 2.206(6) 1_555 1_555 yes Ru(1) C(4) 2.200(6) 1_555 1_555 yes Ru(1) C(5) 2.160(6) 1_555 1_555 yes P(1) C(10) 1.849(6) 1_555 1_555 yes P(1) C(11) 1.839(6) 1_555 1_555 yes P(1) C(17) 1.829(6) 1_555 1_555 yes P(2) F(1) 1.534(7) 1_555 1_555 yes P(2) F(2) 1.554(7) 1_555 1_555 yes P(2) F(3) 1.52(1) 1_555 1_555 yes P(2) F(4) 1.50(1) 1_555 1_555 yes P(2) F(5) 1.574(7) 1_555 1_555 yes P(2) F(6) 1.586(7) 1_555 1_555 yes O(1) C(8) 1.232(8) 1_555 1_555 yes O(2) C(8) 1.339(9) 1_555 1_555 yes O(2) C(9) 1.448(8) 1_555 1_555 yes N(1) C(23) 1.146(8) 1_555 1_555 yes N(2) C(25) 1.149(8) 1_555 1_555 yes C(1) C(2) 1.42(1) 1_555 1_555 yes C(1) C(5) 1.441(8) 1_555 1_555 yes C(1) C(8) 1.470(9) 1_555 1_555 yes C(2) C(3) 1.407(9) 1_555 1_555 yes C(2) C(6) 1.51(1) 1_555 1_555 yes C(3) C(4) 1.43(1) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.405(10) 1_555 1_555 yes C(4) C(7) 1.492(9) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.950 1_555 1_555 no C(6) H(5) 0.950 1_555 1_555 no C(7) H(6) 0.950 1_555 1_555 no C(7) H(7) 0.950 1_555 1_555 no C(7) H(8) 0.950 1_555 1_555 no C(9) C(10) 1.541(9) 1_555 1_555 yes C(9) H(9) 0.950 1_555 1_555 no C(9) H(10) 0.950 1_555 1_555 no C(10) H(11) 0.950 1_555 1_555 no C(10) H(12) 0.950 1_555 1_555 no C(11) C(12) 1.385(8) 1_555 1_555 yes C(11) C(16) 1.395(9) 1_555 1_555 yes C(12) C(13) 1.403(9) 1_555 1_555 yes C(12) H(13) 0.950 1_555 1_555 no C(13) C(14) 1.39(1) 1_555 1_555 yes C(13) H(14) 0.950 1_555 1_555 no C(14) C(15) 1.355(10) 1_555 1_555 yes C(14) H(15) 0.950 1_555 1_555 no C(15) C(16) 1.388(9) 1_555 1_555 yes C(15) H(16) 0.950 1_555 1_555 no C(16) H(17) 0.950 1_555 1_555 no C(17) C(18) 1.377(9) 1_555 1_555 yes C(17) C(22) 1.395(10) 1_555 1_555 yes C(18) C(19) 1.411(10) 1_555 1_555 yes C(18) H(18) 0.950 1_555 1_555 no C(19) C(20) 1.34(1) 1_555 1_555 yes C(19) H(19) 0.950 1_555 1_555 no C(20) C(21) 1.38(1) 1_555 1_555 yes C(20) H(20) 0.950 1_555 1_555 no C(21) C(22) 1.380(10) 1_555 1_555 yes C(21) H(21) 0.950 1_555 1_555 no C(22) H(22) 0.950 1_555 1_555 no C(23) C(24) 1.442(10) 1_555 1_555 yes C(24) H(23) 0.950 1_555 1_555 no C(24) H(24) 0.950 1_555 1_555 no C(24) H(25) 0.950 1_555 1_555 no C(25) C(26) 1.45(1) 1_555 1_555 yes C(26) H(26) 0.950 1_555 1_555 no C(26) H(27) 0.950 1_555 1_555 no C(26) H(28) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Ru(1) N(1) 87.4(2) 1_555 1_555 1_555 yes P(1) Ru(1) N(2) 91.9(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 99.2(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 131.9(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 160.2(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 128.0(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 97.6(2) 1_555 1_555 1_555 yes N(1) Ru(1) N(2) 88.5(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(1) 114.1(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(2) 93.3(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(3) 107.6(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(4) 144.5(3) 1_555 1_555 1_555 yes N(1) Ru(1) C(5) 153.1(2) 1_555 1_555 1_555 yes N(2) Ru(1) C(1) 155.0(2) 1_555 1_555 1_555 yes N(2) Ru(1) C(2) 136.2(2) 1_555 1_555 1_555 yes N(2) Ru(1) C(3) 101.1(2) 1_555 1_555 1_555 yes N(2) Ru(1) C(4) 91.7(2) 1_555 1_555 1_555 yes N(2) Ru(1) C(5) 117.5(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.9(3) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 63.2(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 63.9(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 39.1(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 37.2(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 63.1(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 63.8(3) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 37.8(3) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 63.1(3) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 37.6(3) 1_555 1_555 1_555 yes Ru(1) P(1) C(10) 114.7(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(11) 115.1(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(17) 117.2(2) 1_555 1_555 1_555 yes C(10) P(1) C(11) 100.9(3) 1_555 1_555 1_555 yes C(10) P(1) C(17) 105.0(3) 1_555 1_555 1_555 yes C(11) P(1) C(17) 102.0(3) 1_555 1_555 1_555 yes F(1) P(2) F(2) 173.9(6) 1_555 1_555 1_555 yes F(1) P(2) F(3) 83.7(7) 1_555 1_555 1_555 yes F(1) P(2) F(4) 97.3(7) 1_555 1_555 1_555 yes F(1) P(2) F(5) 94.1(4) 1_555 1_555 1_555 yes F(1) P(2) F(6) 89.1(4) 1_555 1_555 1_555 yes F(2) P(2) F(3) 91.6(7) 1_555 1_555 1_555 yes F(2) P(2) F(4) 87.5(6) 1_555 1_555 1_555 yes F(2) P(2) F(5) 89.2(4) 1_555 1_555 1_555 yes F(2) P(2) F(6) 87.2(4) 1_555 1_555 1_555 yes F(3) P(2) F(4) 177.6(8) 1_555 1_555 1_555 yes F(3) P(2) F(5) 84.1(6) 1_555 1_555 1_555 yes F(3) P(2) F(6) 91.8(7) 1_555 1_555 1_555 yes F(4) P(2) F(5) 93.7(8) 1_555 1_555 1_555 yes F(4) P(2) F(6) 90.4(8) 1_555 1_555 1_555 yes F(5) P(2) F(6) 174.4(5) 1_555 1_555 1_555 yes C(8) O(2) C(9) 114.1(5) 1_555 1_555 1_555 yes Ru(1) N(1) C(23) 177.0(5) 1_555 1_555 1_555 yes Ru(1) N(2) C(25) 169.2(5) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 73.0(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 70.9(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(8) 113.2(4) 1_555 1_555 1_555 yes C(2) C(1) C(5) 107.6(6) 1_555 1_555 1_555 yes C(2) C(1) C(8) 127.9(6) 1_555 1_555 1_555 yes C(5) C(1) C(8) 123.6(6) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 69.1(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 71.6(4) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 123.6(4) 1_555 1_555 1_555 yes C(1) C(2) C(3) 108.0(6) 1_555 1_555 1_555 yes C(1) C(2) C(6) 126.7(6) 1_555 1_555 1_555 yes C(3) C(2) C(6) 125.2(7) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 71.2(4) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 70.9(4) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 123.9(5) 1_555 1_555 1_555 no C(2) C(3) C(4) 108.7(6) 1_555 1_555 1_555 yes C(2) C(3) H(1) 125.7(7) 1_555 1_555 1_555 no C(4) C(3) H(1) 125.7(7) 1_555 1_555 1_555 no Ru(1) C(4) C(3) 71.3(4) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 69.7(4) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 124.5(4) 1_555 1_555 1_555 yes C(3) C(4) C(5) 107.7(5) 1_555 1_555 1_555 yes C(3) C(4) C(7) 125.5(7) 1_555 1_555 1_555 yes C(5) C(4) C(7) 126.8(7) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 70.1(3) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 72.8(4) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 122.8(5) 1_555 1_555 1_555 no C(1) C(5) C(4) 108.0(6) 1_555 1_555 1_555 yes C(1) C(5) H(2) 126.0(6) 1_555 1_555 1_555 no C(4) C(5) H(2) 126.0(6) 1_555 1_555 1_555 no C(2) C(6) H(3) 109.5(6) 1_555 1_555 1_555 no C(2) C(6) H(4) 109.5(6) 1_555 1_555 1_555 no C(2) C(6) H(5) 109.5(7) 1_555 1_555 1_555 no H(3) C(6) H(4) 109.5(8) 1_555 1_555 1_555 no H(3) C(6) H(5) 109.5(7) 1_555 1_555 1_555 no H(4) C(6) H(5) 109.5(7) 1_555 1_555 1_555 no C(4) C(7) H(6) 109.5(7) 1_555 1_555 1_555 no C(4) C(7) H(7) 109.5(7) 1_555 1_555 1_555 no C(4) C(7) H(8) 109.5(6) 1_555 1_555 1_555 no H(6) C(7) H(7) 109.5(7) 1_555 1_555 1_555 no H(6) C(7) H(8) 109.5(9) 1_555 1_555 1_555 no H(7) C(7) H(8) 109.5(7) 1_555 1_555 1_555 no O(1) C(8) O(2) 123.6(6) 1_555 1_555 1_555 yes O(1) C(8) C(1) 124.7(7) 1_555 1_555 1_555 yes O(2) C(8) C(1) 111.6(5) 1_555 1_555 1_555 yes O(2) C(9) C(10) 109.2(5) 1_555 1_555 1_555 yes O(2) C(9) H(9) 109.6(6) 1_555 1_555 1_555 no O(2) C(9) H(10) 109.6(6) 1_555 1_555 1_555 no C(10) C(9) H(9) 109.5(6) 1_555 1_555 1_555 no C(10) C(9) H(10) 109.6(6) 1_555 1_555 1_555 no H(9) C(9) H(10) 109.4(7) 1_555 1_555 1_555 no P(1) C(10) C(9) 116.7(4) 1_555 1_555 1_555 yes P(1) C(10) H(11) 107.6(5) 1_555 1_555 1_555 no P(1) C(10) H(12) 107.7(5) 1_555 1_555 1_555 no C(9) C(10) H(11) 107.6(6) 1_555 1_555 1_555 no C(9) C(10) H(12) 107.6(6) 1_555 1_555 1_555 no H(11) C(10) H(12) 109.5(6) 1_555 1_555 1_555 no P(1) C(11) C(12) 121.4(5) 1_555 1_555 1_555 yes P(1) C(11) C(16) 118.9(4) 1_555 1_555 1_555 yes C(12) C(11) C(16) 119.6(6) 1_555 1_555 1_555 yes C(11) C(12) C(13) 118.7(6) 1_555 1_555 1_555 yes C(11) C(12) H(13) 120.6(6) 1_555 1_555 1_555 no C(13) C(12) H(13) 120.6(6) 1_555 1_555 1_555 no C(12) C(13) C(14) 121.0(6) 1_555 1_555 1_555 yes C(12) C(13) H(14) 119.5(8) 1_555 1_555 1_555 no C(14) C(13) H(14) 119.5(7) 1_555 1_555 1_555 no C(13) C(14) C(15) 119.5(6) 1_555 1_555 1_555 yes C(13) C(14) H(15) 120.2(7) 1_555 1_555 1_555 no C(15) C(14) H(15) 120.2(8) 1_555 1_555 1_555 no C(14) C(15) C(16) 120.8(6) 1_555 1_555 1_555 yes C(14) C(15) H(16) 119.6(7) 1_555 1_555 1_555 no C(16) C(15) H(16) 119.6(7) 1_555 1_555 1_555 no C(11) C(16) C(15) 120.2(6) 1_555 1_555 1_555 yes C(11) C(16) H(17) 119.9(6) 1_555 1_555 1_555 no C(15) C(16) H(17) 119.9(6) 1_555 1_555 1_555 no P(1) C(17) C(18) 120.2(5) 1_555 1_555 1_555 yes P(1) C(17) C(22) 120.1(4) 1_555 1_555 1_555 yes C(18) C(17) C(22) 119.6(6) 1_555 1_555 1_555 yes C(17) C(18) C(19) 118.5(6) 1_555 1_555 1_555 yes C(17) C(18) H(18) 120.7(7) 1_555 1_555 1_555 no C(19) C(18) H(18) 120.7(6) 1_555 1_555 1_555 no C(18) C(19) C(20) 121.0(6) 1_555 1_555 1_555 yes C(18) C(19) H(19) 119.5(8) 1_555 1_555 1_555 no C(20) C(19) H(19) 119.5(7) 1_555 1_555 1_555 no C(19) C(20) C(21) 121.1(7) 1_555 1_555 1_555 yes C(19) C(20) H(20) 119.5(8) 1_555 1_555 1_555 no C(21) C(20) H(20) 119.4(8) 1_555 1_555 1_555 no C(20) C(21) C(22) 118.8(7) 1_555 1_555 1_555 yes C(20) C(21) H(21) 120.6(7) 1_555 1_555 1_555 no C(22) C(21) H(21) 120.6(7) 1_555 1_555 1_555 no C(17) C(22) C(21) 120.9(6) 1_555 1_555 1_555 yes C(17) C(22) H(22) 119.6(7) 1_555 1_555 1_555 no C(21) C(22) H(22) 119.6(7) 1_555 1_555 1_555 no N(1) C(23) C(24) 179.2(8) 1_555 1_555 1_555 yes C(23) C(24) H(23) 109.5(8) 1_555 1_555 1_555 no C(23) C(24) H(24) 109.5(8) 1_555 1_555 1_555 no C(23) C(24) H(25) 109.5(8) 1_555 1_555 1_555 no H(23) C(24) H(24) 109.5(9) 1_555 1_555 1_555 no H(23) C(24) H(25) 109.5(9) 1_555 1_555 1_555 no H(24) C(24) H(25) 109.5(9) 1_555 1_555 1_555 no N(2) C(25) C(26) 178.5(8) 1_555 1_555 1_555 yes C(25) C(26) H(26) 109.5(7) 1_555 1_555 1_555 no C(25) C(26) H(27) 109.5(8) 1_555 1_555 1_555 no C(25) C(26) H(28) 109.5(8) 1_555 1_555 1_555 no H(26) C(26) H(27) 109.5(9) 1_555 1_555 1_555 no H(26) C(26) H(28) 109.5(10) 1_555 1_555 1_555 no H(27) C(26) H(28) 109.5(8) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru(1) P(1) C(10) C(9) -75.0(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(11) C(12) -95.4(6) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(11) C(16) 81.2(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(17) C(18) -21.2(6) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(17) C(22) 161.0(4) 1_555 1_555 1_555 1_555 yes Ru(1) N(1) C(23) C(24) 64(58) 1_555 1_555 1_555 1_555 yes Ru(1) N(2) C(25) C(26) -125(28) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -61.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 117.0(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 63.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(8) O(1) -101.9(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(8) O(2) 75.3(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 62.8(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(8) -106.5(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -61.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 59.7(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -118.6(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -60.4(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 119.6(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 61.5(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -61.6(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -64.2(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(8) 105.7(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 61.5(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -118.6(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) N(1) C(23) 127(10) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) N(2) C(25) -133(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -153.1(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 90.8(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(8) -28.5(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 36.9(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 155.3(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -84.1(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -66.6(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 51.8(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -160.3(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -42.3(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 79.0(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -95.3(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 147.6(3) 1_555 1_555 1_555 1_555 yes P(1) C(10) C(9) O(2) 36.4(7) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(12) C(13) -179.6(6) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(16) C(15) -176.9(5) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(18) C(19) -178.8(5) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(22) C(21) 179.4(5) 1_555 1_555 1_555 1_555 yes O(1) C(8) O(2) C(9) 41.0(8) 1_555 1_555 1_555 1_555 yes O(1) C(8) C(1) C(2) -15.9(10) 1_555 1_555 1_555 1_555 yes O(1) C(8) C(1) C(5) 176.3(6) 1_555 1_555 1_555 1_555 yes O(2) C(8) C(1) C(2) 161.3(6) 1_555 1_555 1_555 1_555 yes O(2) C(8) C(1) C(5) -6.4(8) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(10) -74.1(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(11) 42.3(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(17) 162.2(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) N(2) C(25) 138(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(2) -61.8(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(5) -177.9(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(8) 62.8(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(1) 126.3(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(3) -115.2(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(6) 5.3(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(2) 71.4(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(4) -170.2(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(3) 16.3(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(5) 134.2(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(7) -104.5(7) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(1) 4.2(8) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(4) -112.9(6) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) P(1) C(10) -162.5(3) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) P(1) C(11) -46.1(2) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) P(1) C(17) 73.7(3) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) N(1) C(23) -140(10) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(1) C(2) 91.6(6) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(1) C(5) -24.5(8) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(1) C(8) -143.8(5) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(2) C(1) -142.4(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(2) C(3) -23.9(6) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(2) C(6) 96.6(6) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(3) C(2) 163.4(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(3) C(4) -78.2(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(4) C(3) 106.0(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(4) C(5) -136.0(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(4) C(7) -14.7(7) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(5) C(1) 168.6(4) 1_555 1_555 1_555 1_555 yes N(2) Ru(1) C(5) C(4) 51.5(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(10) 39.9(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(11) 156.3(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(17) -83.8(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) N(1) C(23) 28(10) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) N(2) C(25) -16(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 118.5(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -121.0(7) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -37.3(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 81.2(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -79.3(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 38.7(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 160.0(8) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -117.1(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -118.5(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -81.3(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -39.1(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -1.6(7) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 38.0(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 79.8(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 117.1(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -0.1(7) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 179.9(6) 1_555 1_555 1_555 1_555 yes C(1) C(8) O(2) C(9) -136.3(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(10) 18.0(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(11) 134.4(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(17) -105.8(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) N(1) C(23) -3(10) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) N(2) C(25) 45(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -116.1(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(8) 124.6(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 118.4(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -36.7(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 81.3(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -157.4(8) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -79.1(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 36.6(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 78.9(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 116.1(5) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) -0.9(7) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -118.4(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -81.3(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 1.1(7) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -178.9(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(10) 66.2(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(11) -177.4(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(17) -57.5(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) N(1) C(23) -39(10) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) N(2) C(25) 31(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -79.6(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(8) 161.1(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 120.5(8) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 117.9(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -120.7(8) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -37.3(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 37.2(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 79.4(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 1.6(7) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(8) -167.8(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -117.9(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(10) 103.9(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(11) -139.7(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(17) -19.8(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) N(1) C(23) -49(10) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) N(2) C(25) -5(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -37.2(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(8) -156.5(6) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 157.7(7) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 37.2(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) -179.9(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(8) 169.0(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(10) 79.4(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(11) -164.2(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(17) -44.3(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) N(1) C(23) 26(10) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) N(2) C(25) -34(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(8) -119.3(6) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -160.1(7) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 121.3(8) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) 179.8(6) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(8) 10.5(10) 1_555 1_555 1_555 1_555 yes C(8) O(2) C(9) C(10) 64.7(7) 1_555 1_555 1_555 1_555 yes C(9) C(10) P(1) C(11) 160.7(5) 1_555 1_555 1_555 1_555 yes C(9) C(10) P(1) C(17) 55.0(6) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(11) C(12) 28.6(6) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(11) C(16) -154.8(5) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(17) C(18) -149.8(5) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(17) C(22) 32.5(6) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(18) 105.4(6) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(22) -72.3(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -3(1) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) -3(1) 1_555 1_555 1_555 1_555 yes C(12) C(11) P(1) C(17) 136.6(6) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) -0.2(10) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 0(1) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) 3(1) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 3(1) 1_555 1_555 1_555 1_555 yes C(16) C(11) P(1) C(17) -46.8(6) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) 0(1) 1_555 1_555 1_555 1_555 yes C(17) C(22) C(21) C(20) -1(1) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(22) C(21) 1.7(10) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 0(1) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(17) C(22) -1.1(10) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) 0(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #===END data_[(2,4-Me2C5H2COOC2H4PPh2)Ru(AN)(PPh3)](PF6) complex 2a-1 + 2CH2Cl2 _database_code_CSD 147978 #------------------------------------------------------------------------------ _audit_creation_date 'Thu Aug 3 05:01:12 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1068.63 _chemical_formula_analytical ? _chemical_formula_sum 'C44 H44 Cl4 F6 N O2 P3 Ru ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 11.480(3) _cell_length_b 19.232(5) _cell_length_c 11.334(3) _cell_angle_alpha 98.40(2) _cell_angle_beta 107.45(2) _cell_angle_gamma 80.66(2) _cell_volume 2342(1) _cell_formula_units_Z 2 _cell_measurement_temperature 223.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 17.4 _cell_measurement_theta_max 17.5 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.550 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.500 _exptl_crystal_density_diffrn 1.515 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1084.00 _exptl_absorpt_coefficient_mu 0.726 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.803 _exptl_absorpt_correction_T_max 0.990 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 223.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.57 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -1 1 -2 3 -1 3 2 -2 _diffrn_reflns_number 11270 _reflns_number_total 11004 _reflns_number_gt 9502 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_av_sigmaI/netI 0.024 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.67 _diffrn_reflns_theta_max 27.53 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.05316 _diffrn_orient_matrix_UB_12 0.01417 _diffrn_orient_matrix_UB_13 -0.04572 _diffrn_orient_matrix_UB_21 -0.07387 _diffrn_orient_matrix_UB_22 0.00913 _diffrn_orient_matrix_UB_23 -0.07242 _diffrn_orient_matrix_UB_31 -0.01377 _diffrn_orient_matrix_UB_32 0.05023 _diffrn_orient_matrix_UB_33 0.03622 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.51678(3) 0.30537(2) 0.57309(3) 0.0289(1) Uani 1.00 d . . . Cl(1) Cl 0.6598(5) 0.1056(2) 0.1120(4) 0.147(2) Uani 1.00 d . . . Cl(2) Cl 0.8985(5) 0.0208(3) 0.1401(5) 0.179(2) Uani 1.00 d . . . Cl(3) Cl 0.2904(5) 0.4534(3) 0.9607(3) 0.173(2) Uani 1.00 d . . . Cl(4) Cl 0.0285(5) 0.4716(4) 0.8299(7) 0.232(3) Uani 1.00 d . . . P(1) P 0.3071(1) 0.34967(8) 0.4953(1) 0.0380(3) Uani 1.00 d . . . P(2) P 0.4995(1) 0.18272(7) 0.5476(1) 0.0299(3) Uani 1.00 d . . . P(3) P -0.0525(3) 0.2656(2) 1.0147(2) 0.0960(8) Uani 1.00 d . . . F(1) F -0.036(1) 0.2369(6) 1.1413(7) 0.212(5) Uani 1.00 d . . . F(2) F -0.013(2) 0.1910(8) 0.975(1) 0.246(7) Uani 1.00 d . . . F(3) F 0.082(1) 0.2799(9) 1.050(1) 0.246(7) Uani 1.00 d . . . F(4) F -0.0729(7) 0.2897(7) 0.8861(7) 0.163(4) Uani 1.00 d . . . F(5) F -0.181(1) 0.2435(8) 0.966(1) 0.202(6) Uani 1.00 d . . . F(6) F -0.104(2) 0.3344(7) 1.058(1) 0.319(10) Uani 1.00 d . . . O(1) O 0.4867(5) 0.3166(3) 0.2273(4) 0.067(2) Uani 1.00 d . . . O(2) O 0.4030(4) 0.4150(3) 0.3211(4) 0.058(1) Uani 1.00 d . . . N(1) N 0.5020(4) 0.3046(3) 0.7473(4) 0.043(1) Uani 1.00 d . . . C(1) C 0.5762(5) 0.3523(3) 0.4407(5) 0.039(1) Uani 1.00 d . . . C(2) C 0.6697(5) 0.2951(3) 0.4811(5) 0.040(1) Uani 1.00 d . . . C(3) C 0.7191(5) 0.3100(3) 0.6101(6) 0.045(1) Uani 1.00 d . . . C(4) C 0.6646(5) 0.3770(3) 0.6489(5) 0.045(1) Uani 1.00 d . . . C(5) C 0.5759(5) 0.4037(3) 0.5473(5) 0.044(1) Uani 1.00 d . . . C(6) C 0.4893(6) 0.3575(4) 0.3181(5) 0.050(2) Uani 1.00 d . . . C(7) C 0.2770(7) 0.4018(5) 0.2595(7) 0.068(2) Uani 1.00 d . . . C(8) C 0.2431(6) 0.3470(5) 0.3252(7) 0.064(2) Uani 1.00 d . . . C(9) C 0.7165(6) 0.2367(4) 0.3961(6) 0.056(2) Uani 1.00 d . . . C(10) C 0.6987(8) 0.4133(4) 0.7774(7) 0.066(2) Uani 1.00 d . . . C(11) C 0.2700(5) 0.4436(3) 0.5544(7) 0.053(2) Uani 1.00 d . . . C(12) C 0.1631(6) 0.4835(5) 0.4879(9) 0.073(2) Uani 1.00 d . . . C(13) C 0.1349(8) 0.5536(5) 0.536(1) 0.090(3) Uani 1.00 d . . . C(14) C 0.2088(9) 0.5815(5) 0.650(1) 0.087(3) Uani 1.00 d . . . C(15) C 0.3099(8) 0.5412(4) 0.7131(9) 0.075(3) Uani 1.00 d . . . C(16) C 0.3428(7) 0.4718(4) 0.6661(7) 0.059(2) Uani 1.00 d . . . C(17) C 0.1915(5) 0.3087(3) 0.5311(6) 0.049(2) Uani 1.00 d . . . C(18) C 0.1371(5) 0.2527(4) 0.4547(8) 0.064(2) Uani 1.00 d . . . C(19) C 0.0565(6) 0.2186(4) 0.491(1) 0.079(3) Uani 1.00 d . . . C(20) C 0.0343(6) 0.2389(4) 0.6046(10) 0.074(3) Uani 1.00 d . . . C(21) C 0.0850(7) 0.2934(5) 0.6815(10) 0.078(3) Uani 1.00 d . . . C(22) C 0.1632(6) 0.3305(4) 0.6443(7) 0.055(2) Uani 1.00 d . . . C(23) C 0.3990(5) 0.1469(3) 0.4001(5) 0.037(1) Uani 1.00 d . . . C(24) C 0.3995(6) 0.1743(4) 0.2942(5) 0.053(2) Uani 1.00 d . . . C(25) C 0.3214(8) 0.1518(4) 0.1774(6) 0.064(2) Uani 1.00 d . . . C(26) C 0.2429(7) 0.1031(5) 0.1727(7) 0.077(2) Uani 1.00 d . . . C(27) C 0.2427(6) 0.0764(4) 0.2763(6) 0.060(2) Uani 1.00 d . . . C(28) C 0.3218(5) 0.0978(3) 0.3919(5) 0.045(1) Uani 1.00 d . . . C(29) C 0.6481(4) 0.1303(3) 0.5559(4) 0.033(1) Uani 1.00 d . . . C(30) C 0.6690(5) 0.0782(3) 0.4635(5) 0.042(1) Uani 1.00 d . . . C(31) C 0.7841(6) 0.0406(4) 0.4730(6) 0.055(2) Uani 1.00 d . . . C(32) C 0.8803(6) 0.0525(4) 0.5798(7) 0.057(2) Uani 1.00 d . . . C(33) C 0.8598(5) 0.1040(3) 0.6752(6) 0.049(2) Uani 1.00 d . . . C(34) C 0.7447(4) 0.1427(3) 0.6613(5) 0.037(1) Uani 1.00 d . . . C(35) C 0.4555(5) 0.1421(3) 0.6657(5) 0.037(1) Uani 1.00 d . . . C(36) C 0.5169(6) 0.0783(3) 0.7060(5) 0.044(1) Uani 1.00 d . . . C(37) C 0.4774(6) 0.0485(3) 0.7925(5) 0.051(2) Uani 1.00 d . . . C(38) C 0.3802(8) 0.0818(4) 0.8341(7) 0.063(2) Uani 1.00 d . . . C(39) C 0.3200(7) 0.1426(4) 0.7911(7) 0.059(2) Uani 1.00 d . . . C(40) C 0.3556(6) 0.1740(3) 0.7067(6) 0.053(2) Uani 1.00 d . . . C(41) C 0.5086(8) 0.3016(4) 0.8470(6) 0.064(2) Uani 1.00 d . . . C(42) C 0.517(1) 0.2929(7) 0.9747(8) 0.112(4) Uani 1.00 d . . . C(43) C 0.799(3) 0.091(1) 0.073(3) 0.26(2) Uani 1.00 d . . . C(44) C 0.143(2) 0.497(2) 0.924(2) 0.27(1) Uani 1.00 d . . . H(1) H 0.7798 0.2797 0.6628 0.0541 Uiso 1.00 calc . . . H(2) H 0.5244 0.4477 0.5478 0.0528 Uiso 1.00 calc . . . H(3) H 0.2233 0.4447 0.2629 0.0820 Uiso 1.00 calc . . . H(4) H 0.2695 0.3841 0.1751 0.0820 Uiso 1.00 calc . . . H(5) H 0.2697 0.3014 0.2904 0.0772 Uiso 1.00 calc . . . H(6) H 0.1559 0.3532 0.3075 0.0772 Uiso 1.00 calc . . . H(7) H 0.7185 0.1922 0.4240 0.0672 Uiso 1.00 calc . . . H(8) H 0.6634 0.2381 0.3138 0.0672 Uiso 1.00 calc . . . H(9) H 0.7971 0.2430 0.3969 0.0672 Uiso 1.00 calc . . . H(10) H 0.7608 0.3835 0.8300 0.0791 Uiso 1.00 calc . . . H(11) H 0.7289 0.4563 0.7769 0.0791 Uiso 1.00 calc . . . H(12) H 0.6283 0.4231 0.8075 0.0791 Uiso 1.00 calc . . . H(13) H 0.1114 0.4636 0.4125 0.0876 Uiso 1.00 calc . . . H(14) H 0.0652 0.5824 0.4909 0.1082 Uiso 1.00 calc . . . H(15) H 0.1879 0.6287 0.6831 0.1043 Uiso 1.00 calc . . . H(16) H 0.3594 0.5604 0.7904 0.0901 Uiso 1.00 calc . . . H(17) H 0.4146 0.4442 0.7108 0.0709 Uiso 1.00 calc . . . H(18) H 0.1547 0.2375 0.3775 0.0763 Uiso 1.00 calc . . . H(19) H 0.0170 0.1813 0.4368 0.0954 Uiso 1.00 calc . . . H(20) H -0.0179 0.2140 0.6295 0.0892 Uiso 1.00 calc . . . H(21) H 0.0686 0.3068 0.7596 0.0933 Uiso 1.00 calc . . . H(22) H 0.1966 0.3701 0.6962 0.0655 Uiso 1.00 calc . . . H(23) H 0.4526 0.2085 0.3000 0.0640 Uiso 1.00 calc . . . H(24) H 0.3226 0.1695 0.1038 0.0771 Uiso 1.00 calc . . . H(25) H 0.1882 0.0882 0.0951 0.0920 Uiso 1.00 calc . . . H(26) H 0.1886 0.0428 0.2708 0.0725 Uiso 1.00 calc . . . H(27) H 0.3219 0.0784 0.4644 0.0534 Uiso 1.00 calc . . . H(28) H 0.6027 0.0682 0.3922 0.0510 Uiso 1.00 calc . . . H(29) H 0.7975 0.0067 0.4069 0.0659 Uiso 1.00 calc . . . H(30) H 0.9593 0.0260 0.5881 0.0686 Uiso 1.00 calc . . . H(31) H 0.9245 0.1123 0.7488 0.0588 Uiso 1.00 calc . . . H(32) H 0.7317 0.1784 0.7251 0.0441 Uiso 1.00 calc . . . H(33) H 0.5839 0.0549 0.6766 0.0528 Uiso 1.00 calc . . . H(34) H 0.5189 0.0047 0.8219 0.0618 Uiso 1.00 calc . . . H(35) H 0.3556 0.0618 0.8934 0.0755 Uiso 1.00 calc . . . H(36) H 0.2514 0.1649 0.8188 0.0704 Uiso 1.00 calc . . . H(37) H 0.3115 0.2172 0.6772 0.0635 Uiso 1.00 calc . . . H(38) H 0.4382 0.2867 0.9800 0.1348 Uiso 1.00 calc . . . H(39) H 0.5739 0.2526 1.0002 0.1348 Uiso 1.00 calc . . . H(40) H 0.5438 0.3339 1.0272 0.1348 Uiso 1.00 calc . . . H(41) H 0.7809 0.0818 -0.0151 0.3074 Uiso 1.00 calc . . . H(42) H 0.8378 0.1329 0.0995 0.3074 Uiso 1.00 calc . . . H(43) H 0.1222 0.5057 1.0008 0.3244 Uiso 1.00 calc . . . H(44) H 0.1495 0.5406 0.8985 0.3244 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) 0.0264(2) 0.0300(2) 0.0329(2) -0.0029(1) 0.0108(2) 0.0064(1) Cl(1) 0.175(4) 0.113(3) 0.136(3) -0.008(3) 0.023(3) 0.005(2) Cl(2) 0.131(3) 0.170(5) 0.201(5) -0.025(3) -0.027(3) 0.059(4) Cl(3) 0.211(5) 0.189(5) 0.085(2) 0.065(4) 0.035(2) 0.020(2) Cl(4) 0.132(4) 0.220(7) 0.292(7) -0.025(4) 0.047(4) -0.117(6) P(1) 0.0265(6) 0.0433(7) 0.0479(7) -0.0001(5) 0.0128(5) 0.0157(5) P(2) 0.0289(6) 0.0307(6) 0.0315(5) -0.0044(4) 0.0101(4) 0.0034(4) P(3) 0.107(2) 0.084(2) 0.068(1) -0.010(1) -0.024(1) 0.019(1) F(1) 0.34(2) 0.20(1) 0.075(4) -0.06(1) -0.016(7) 0.066(5) F(2) 0.30(2) 0.19(1) 0.159(9) 0.05(1) -0.008(10) -0.028(7) F(3) 0.17(1) 0.32(2) 0.20(1) -0.10(1) -0.078(9) 0.06(1) F(4) 0.105(5) 0.30(1) 0.094(4) -0.010(6) 0.012(4) 0.094(6) F(5) 0.142(9) 0.26(2) 0.22(1) -0.032(9) 0.047(8) 0.10(1) F(6) 0.61(4) 0.14(1) 0.18(1) 0.12(2) 0.15(2) 0.017(8) O(1) 0.086(3) 0.087(4) 0.037(2) -0.005(3) 0.029(2) 0.016(2) O(2) 0.052(2) 0.072(3) 0.056(2) 0.003(2) 0.017(2) 0.032(2) N(1) 0.051(3) 0.045(3) 0.036(2) -0.005(2) 0.016(2) 0.008(2) C(1) 0.036(2) 0.041(3) 0.049(3) -0.005(2) 0.023(2) 0.011(2) C(2) 0.033(2) 0.038(3) 0.059(3) -0.007(2) 0.024(2) 0.007(2) C(3) 0.027(2) 0.047(3) 0.065(3) -0.008(2) 0.015(2) 0.010(2) C(4) 0.041(3) 0.040(3) 0.055(3) -0.014(2) 0.011(2) 0.004(2) C(5) 0.036(2) 0.049(3) 0.052(3) -0.011(2) 0.014(2) 0.012(2) C(6) 0.056(3) 0.066(4) 0.041(3) -0.011(3) 0.021(2) 0.023(3) C(7) 0.059(4) 0.088(6) 0.063(4) 0.003(4) 0.017(3) 0.038(4) C(8) 0.044(3) 0.087(5) 0.064(4) 0.000(3) 0.006(3) 0.039(4) C(9) 0.052(3) 0.056(4) 0.074(4) -0.005(3) 0.043(3) 0.000(3) C(10) 0.076(5) 0.055(4) 0.061(4) -0.034(4) 0.001(3) -0.003(3) C(11) 0.040(3) 0.044(3) 0.090(4) 0.007(2) 0.039(3) 0.025(3) C(12) 0.040(3) 0.070(5) 0.123(6) 0.015(3) 0.039(4) 0.045(5) C(13) 0.064(5) 0.047(4) 0.18(1) 0.028(4) 0.068(6) 0.054(6) C(14) 0.079(6) 0.048(4) 0.160(9) -0.006(4) 0.076(6) 0.005(5) C(15) 0.081(5) 0.048(4) 0.117(7) -0.012(4) 0.061(5) -0.002(4) C(16) 0.064(4) 0.051(4) 0.075(4) -0.003(3) 0.041(3) 0.005(3) C(17) 0.026(2) 0.049(3) 0.077(4) -0.001(2) 0.015(2) 0.023(3) C(18) 0.027(3) 0.065(4) 0.097(5) -0.005(3) 0.014(3) 0.010(4) C(19) 0.039(3) 0.058(5) 0.145(8) -0.014(3) 0.025(4) 0.013(5) C(20) 0.042(3) 0.064(5) 0.138(7) -0.006(3) 0.043(4) 0.036(5) C(21) 0.061(4) 0.073(5) 0.128(7) 0.005(4) 0.067(5) 0.032(5) C(22) 0.047(3) 0.050(4) 0.084(4) 0.001(3) 0.040(3) 0.020(3) C(23) 0.036(2) 0.030(2) 0.044(2) -0.004(2) 0.009(2) 0.003(2) C(24) 0.048(3) 0.069(4) 0.045(3) -0.013(3) 0.010(2) 0.015(3) C(25) 0.077(5) 0.057(4) 0.047(3) -0.006(3) 0.002(3) 0.001(3) C(26) 0.051(4) 0.080(5) 0.064(4) -0.002(4) -0.028(3) -0.004(4) C(27) 0.054(4) 0.048(4) 0.062(4) -0.018(3) -0.009(3) -0.005(3) C(28) 0.041(3) 0.033(3) 0.056(3) -0.009(2) 0.007(2) -0.001(2) C(29) 0.031(2) 0.036(2) 0.032(2) -0.004(2) 0.008(2) 0.005(2) C(30) 0.035(2) 0.040(3) 0.050(3) -0.004(2) 0.011(2) 0.002(2) C(31) 0.048(3) 0.059(4) 0.055(3) 0.004(3) 0.020(3) -0.002(3) C(32) 0.036(3) 0.063(4) 0.068(4) 0.008(3) 0.013(3) 0.011(3) C(33) 0.028(2) 0.048(3) 0.071(4) -0.003(2) 0.011(2) 0.013(3) C(34) 0.031(2) 0.037(3) 0.041(2) -0.005(2) 0.008(2) 0.002(2) C(35) 0.038(2) 0.034(3) 0.042(2) -0.009(2) 0.012(2) 0.008(2) C(36) 0.052(3) 0.039(3) 0.048(3) -0.004(2) 0.023(2) 0.008(2) C(37) 0.067(4) 0.046(3) 0.046(3) -0.008(3) 0.017(3) 0.018(2) C(38) 0.080(5) 0.063(4) 0.062(4) -0.025(4) 0.031(3) 0.014(3) C(39) 0.071(4) 0.050(4) 0.074(4) -0.005(3) 0.048(4) 0.012(3) C(40) 0.064(4) 0.045(3) 0.064(3) 0.002(3) 0.035(3) 0.024(3) C(41) 0.075(5) 0.067(5) 0.048(3) -0.007(4) 0.018(3) 0.005(3) C(42) 0.17(1) 0.130(10) 0.047(4) -0.006(8) 0.057(6) 0.008(5) C(43) 0.28(3) 0.09(1) 0.49(5) 0.01(2) 0.25(3) 0.08(2) C(44) 0.15(2) 0.39(4) 0.13(1) 0.14(2) -0.04(1) -0.08(2) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00706|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 9502 _refine_ls_number_parameters 550 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0749 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.1373 _refine_ls_wR_factor_gt 0.1373 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.528 _refine_ls_shift/su_max 0.0180 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_min -1.40 _refine_diff_density_max 1.70 #------------------------------------------------------------------------------ _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) 2.362(1) 1_555 1_555 yes Ru(1) P(2) 2.368(1) 1_555 1_555 yes Ru(1) N(1) 2.034(4) 1_555 1_555 yes Ru(1) C(1) 2.177(5) 1_555 1_555 yes Ru(1) C(2) 2.265(5) 1_555 1_555 yes Ru(1) C(3) 2.247(5) 1_555 1_555 yes Ru(1) C(4) 2.248(5) 1_555 1_555 yes Ru(1) C(5) 2.196(6) 1_555 1_555 yes Cl(1) C(43) 1.75(2) 1_555 1_555 yes Cl(2) C(43) 1.73(2) 1_555 1_555 yes Cl(3) C(44) 1.72(2) 1_555 1_555 yes Cl(4) C(44) 1.52(2) 1_555 1_555 yes P(1) C(8) 1.842(7) 1_555 1_555 yes P(1) C(11) 1.861(7) 1_555 1_555 yes P(1) C(17) 1.818(6) 1_555 1_555 yes P(2) C(23) 1.834(5) 1_555 1_555 yes P(2) C(29) 1.819(5) 1_555 1_555 yes P(2) C(35) 1.868(5) 1_555 1_555 yes P(3) F(1) 1.560(8) 1_555 1_555 yes P(3) F(2) 1.48(1) 1_555 1_555 yes P(3) F(3) 1.53(1) 1_555 1_555 yes P(3) F(4) 1.534(7) 1_555 1_555 yes P(3) F(5) 1.51(1) 1_555 1_555 yes P(3) F(6) 1.44(1) 1_555 1_555 yes O(1) C(6) 1.196(8) 1_555 1_555 yes O(2) C(6) 1.362(8) 1_555 1_555 yes O(2) C(7) 1.451(9) 1_555 1_555 yes N(1) C(41) 1.120(8) 1_555 1_555 yes C(1) C(2) 1.427(7) 1_555 1_555 yes C(1) C(5) 1.446(8) 1_555 1_555 yes C(1) C(6) 1.454(8) 1_555 1_555 yes C(2) C(3) 1.405(8) 1_555 1_555 yes C(2) C(9) 1.510(8) 1_555 1_555 yes C(3) C(4) 1.407(8) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.388(8) 1_555 1_555 yes C(4) C(10) 1.487(9) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(7) C(8) 1.53(1) 1_555 1_555 yes C(7) H(3) 0.950 1_555 1_555 no C(7) H(4) 0.950 1_555 1_555 no C(8) H(5) 0.950 1_555 1_555 no C(8) H(6) 0.950 1_555 1_555 no C(9) H(7) 0.950 1_555 1_555 no C(9) H(8) 0.950 1_555 1_555 no C(9) H(9) 0.950 1_555 1_555 no C(10) H(10) 0.950 1_555 1_555 no C(10) H(11) 0.950 1_555 1_555 no C(10) H(12) 0.950 1_555 1_555 no C(11) C(12) 1.404(9) 1_555 1_555 yes C(11) C(16) 1.38(1) 1_555 1_555 yes C(12) C(13) 1.40(1) 1_555 1_555 yes C(12) H(13) 0.950 1_555 1_555 no C(13) C(14) 1.40(2) 1_555 1_555 yes C(13) H(14) 0.950 1_555 1_555 no C(14) C(15) 1.35(1) 1_555 1_555 yes C(14) H(15) 0.950 1_555 1_555 no C(15) C(16) 1.40(1) 1_555 1_555 yes C(15) H(16) 0.950 1_555 1_555 no C(16) H(17) 0.950 1_555 1_555 no C(17) C(18) 1.39(1) 1_555 1_555 yes C(17) C(22) 1.406(9) 1_555 1_555 yes C(18) C(19) 1.40(1) 1_555 1_555 yes C(18) H(18) 0.950 1_555 1_555 no C(19) C(20) 1.38(1) 1_555 1_555 yes C(19) H(19) 0.950 1_555 1_555 no C(20) C(21) 1.35(1) 1_555 1_555 yes C(20) H(20) 0.950 1_555 1_555 no C(21) C(22) 1.419(9) 1_555 1_555 yes C(21) H(21) 0.950 1_555 1_555 no C(22) H(22) 0.950 1_555 1_555 no C(23) C(24) 1.382(8) 1_555 1_555 yes C(23) C(28) 1.372(8) 1_555 1_555 yes C(24) C(25) 1.411(9) 1_555 1_555 yes C(24) H(23) 0.950 1_555 1_555 no C(25) C(26) 1.39(1) 1_555 1_555 yes C(25) H(24) 0.950 1_555 1_555 no C(26) C(27) 1.35(1) 1_555 1_555 yes C(26) H(25) 0.950 1_555 1_555 no C(27) C(28) 1.400(8) 1_555 1_555 yes C(27) H(26) 0.950 1_555 1_555 no C(28) H(27) 0.950 1_555 1_555 no C(29) C(30) 1.387(7) 1_555 1_555 yes C(29) C(34) 1.387(6) 1_555 1_555 yes C(30) C(31) 1.381(8) 1_555 1_555 yes C(30) H(28) 0.950 1_555 1_555 no C(31) C(32) 1.393(9) 1_555 1_555 yes C(31) H(29) 0.950 1_555 1_555 no C(32) C(33) 1.403(10) 1_555 1_555 yes C(32) H(30) 0.950 1_555 1_555 no C(33) C(34) 1.384(7) 1_555 1_555 yes C(33) H(31) 0.950 1_555 1_555 no C(34) H(32) 0.950 1_555 1_555 no C(35) C(36) 1.380(8) 1_555 1_555 yes C(35) C(40) 1.383(8) 1_555 1_555 yes C(36) C(37) 1.418(8) 1_555 1_555 yes C(36) H(33) 0.950 1_555 1_555 no C(37) C(38) 1.37(1) 1_555 1_555 yes C(37) H(34) 0.950 1_555 1_555 no C(38) C(39) 1.34(1) 1_555 1_555 yes C(38) H(35) 0.950 1_555 1_555 no C(39) C(40) 1.389(8) 1_555 1_555 yes C(39) H(36) 0.950 1_555 1_555 no C(40) H(37) 0.950 1_555 1_555 no C(41) C(42) 1.454(10) 1_555 1_555 yes C(42) H(38) 0.950 1_555 1_555 no C(42) H(39) 0.950 1_555 1_555 no C(42) H(40) 0.950 1_555 1_555 no C(43) H(41) 0.950 1_555 1_555 no C(43) H(42) 0.950 1_555 1_555 no C(44) H(43) 0.950 1_555 1_555 no C(44) H(44) 0.951 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Ru(1) P(2) 99.38(5) 1_555 1_555 1_555 yes P(1) Ru(1) N(1) 92.8(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 94.6(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 128.6(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 152.8(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 122.3(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 91.8(2) 1_555 1_555 1_555 yes P(2) Ru(1) N(1) 85.9(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 120.7(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 95.6(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 104.3(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 138.3(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 157.8(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(1) 150.7(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(2) 137.4(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(3) 102.0(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(4) 90.1(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(5) 112.9(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.4(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 61.8(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 62.1(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.6(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 36.3(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 61.1(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.6(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 36.5(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 61.5(2) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 36.4(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(8) 117.3(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(11) 113.2(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(17) 119.0(2) 1_555 1_555 1_555 yes C(8) P(1) C(11) 104.6(4) 1_555 1_555 1_555 yes C(8) P(1) C(17) 99.6(3) 1_555 1_555 1_555 yes C(11) P(1) C(17) 100.8(3) 1_555 1_555 1_555 yes Ru(1) P(2) C(23) 117.3(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(29) 110.9(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(35) 120.4(2) 1_555 1_555 1_555 yes C(23) P(2) C(29) 103.6(2) 1_555 1_555 1_555 yes C(23) P(2) C(35) 102.8(2) 1_555 1_555 1_555 yes C(29) P(2) C(35) 99.2(2) 1_555 1_555 1_555 yes F(1) P(3) F(2) 84.1(8) 1_555 1_555 1_555 yes F(1) P(3) F(3) 93.1(7) 1_555 1_555 1_555 yes F(1) P(3) F(4) 176.4(7) 1_555 1_555 1_555 yes F(1) P(3) F(5) 90.1(7) 1_555 1_555 1_555 yes F(1) P(3) F(6) 91.4(7) 1_555 1_555 1_555 yes F(2) P(3) F(3) 89.2(10) 1_555 1_555 1_555 yes F(2) P(3) F(4) 93.3(8) 1_555 1_555 1_555 yes F(2) P(3) F(5) 83.8(9) 1_555 1_555 1_555 yes F(2) P(3) F(6) 171(1) 1_555 1_555 1_555 yes F(3) P(3) F(4) 89.5(6) 1_555 1_555 1_555 yes F(3) P(3) F(5) 172.0(9) 1_555 1_555 1_555 yes F(3) P(3) F(6) 97(1) 1_555 1_555 1_555 yes F(4) P(3) F(5) 87.1(5) 1_555 1_555 1_555 yes F(4) P(3) F(6) 90.8(7) 1_555 1_555 1_555 yes F(5) P(3) F(6) 89(1) 1_555 1_555 1_555 yes C(6) O(2) C(7) 114.9(6) 1_555 1_555 1_555 yes Ru(1) N(1) C(41) 171.7(6) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 74.7(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 71.4(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(6) 116.3(4) 1_555 1_555 1_555 yes C(2) C(1) C(5) 107.7(5) 1_555 1_555 1_555 yes C(2) C(1) C(6) 127.7(5) 1_555 1_555 1_555 yes C(5) C(1) C(6) 124.5(5) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 67.9(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 71.2(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(9) 132.5(4) 1_555 1_555 1_555 yes C(1) C(2) C(3) 106.8(5) 1_555 1_555 1_555 yes C(1) C(2) C(9) 125.0(5) 1_555 1_555 1_555 yes C(3) C(2) C(9) 127.6(5) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 72.6(3) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 71.8(3) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 121.9(4) 1_555 1_555 1_555 no C(2) C(3) C(4) 109.3(5) 1_555 1_555 1_555 yes C(2) C(3) H(1) 125.4(6) 1_555 1_555 1_555 no C(4) C(3) H(1) 125.4(6) 1_555 1_555 1_555 no Ru(1) C(4) C(3) 71.7(3) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 69.8(3) 1_555 1_555 1_555 yes Ru(1) C(4) C(10) 125.3(5) 1_555 1_555 1_555 yes C(3) C(4) C(5) 108.8(5) 1_555 1_555 1_555 yes C(3) C(4) C(10) 125.3(6) 1_555 1_555 1_555 yes C(5) C(4) C(10) 125.9(6) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 70.0(3) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 73.9(3) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 121.6(4) 1_555 1_555 1_555 no C(1) C(5) C(4) 107.3(5) 1_555 1_555 1_555 yes C(1) C(5) H(2) 126.3(5) 1_555 1_555 1_555 no C(4) C(5) H(2) 126.3(6) 1_555 1_555 1_555 no O(1) C(6) O(2) 123.1(6) 1_555 1_555 1_555 yes O(1) C(6) C(1) 126.8(6) 1_555 1_555 1_555 yes O(2) C(6) C(1) 110.0(5) 1_555 1_555 1_555 yes O(2) C(7) C(8) 109.3(5) 1_555 1_555 1_555 yes O(2) C(7) H(3) 109.5(8) 1_555 1_555 1_555 no O(2) C(7) H(4) 109.5(7) 1_555 1_555 1_555 no C(8) C(7) H(3) 109.5(7) 1_555 1_555 1_555 no C(8) C(7) H(4) 109.5(9) 1_555 1_555 1_555 no H(3) C(7) H(4) 109.5(7) 1_555 1_555 1_555 no P(1) C(8) C(7) 117.8(6) 1_555 1_555 1_555 yes P(1) C(8) H(5) 107.3(5) 1_555 1_555 1_555 no P(1) C(8) H(6) 107.3(6) 1_555 1_555 1_555 no C(7) C(8) H(5) 107.3(7) 1_555 1_555 1_555 no C(7) C(8) H(6) 107.3(6) 1_555 1_555 1_555 no H(5) C(8) H(6) 109.5(8) 1_555 1_555 1_555 no C(2) C(9) H(7) 109.5(5) 1_555 1_555 1_555 no C(2) C(9) H(8) 109.5(6) 1_555 1_555 1_555 no C(2) C(9) H(9) 109.5(6) 1_555 1_555 1_555 no H(7) C(9) H(8) 109.5(7) 1_555 1_555 1_555 no H(7) C(9) H(9) 109.5(7) 1_555 1_555 1_555 no H(8) C(9) H(9) 109.5(6) 1_555 1_555 1_555 no C(4) C(10) H(10) 109.5(7) 1_555 1_555 1_555 no C(4) C(10) H(11) 109.5(7) 1_555 1_555 1_555 no C(4) C(10) H(12) 109.5(6) 1_555 1_555 1_555 no H(10) C(10) H(11) 109.5(7) 1_555 1_555 1_555 no H(10) C(10) H(12) 109.5(8) 1_555 1_555 1_555 no H(11) C(10) H(12) 109.5(8) 1_555 1_555 1_555 no P(1) C(11) C(12) 118.9(6) 1_555 1_555 1_555 yes P(1) C(11) C(16) 120.0(5) 1_555 1_555 1_555 yes C(12) C(11) C(16) 120.9(7) 1_555 1_555 1_555 yes C(11) C(12) C(13) 118.0(9) 1_555 1_555 1_555 yes C(11) C(12) H(13) 121.0(8) 1_555 1_555 1_555 no C(13) C(12) H(13) 121.0(8) 1_555 1_555 1_555 no C(12) C(13) C(14) 120.6(8) 1_555 1_555 1_555 yes C(12) C(13) H(14) 119(1) 1_555 1_555 1_555 no C(14) C(13) H(14) 119(1) 1_555 1_555 1_555 no C(13) C(14) C(15) 119.8(8) 1_555 1_555 1_555 yes C(13) C(14) H(15) 120(1) 1_555 1_555 1_555 no C(15) C(14) H(15) 120(1) 1_555 1_555 1_555 no C(14) C(15) C(16) 121.1(9) 1_555 1_555 1_555 yes C(14) C(15) H(16) 119.4(9) 1_555 1_555 1_555 no C(16) C(15) H(16) 119.4(9) 1_555 1_555 1_555 no C(11) C(16) C(15) 119.4(8) 1_555 1_555 1_555 yes C(11) C(16) H(17) 120.3(7) 1_555 1_555 1_555 no C(15) C(16) H(17) 120.3(8) 1_555 1_555 1_555 no P(1) C(17) C(18) 122.0(5) 1_555 1_555 1_555 yes P(1) C(17) C(22) 119.2(5) 1_555 1_555 1_555 yes C(18) C(17) C(22) 118.7(6) 1_555 1_555 1_555 yes C(17) C(18) C(19) 120.3(8) 1_555 1_555 1_555 yes C(17) C(18) H(18) 119.9(7) 1_555 1_555 1_555 no C(19) C(18) H(18) 119.9(8) 1_555 1_555 1_555 no C(18) C(19) C(20) 120.0(8) 1_555 1_555 1_555 yes C(18) C(19) H(19) 120(1) 1_555 1_555 1_555 no C(20) C(19) H(19) 120.0(8) 1_555 1_555 1_555 no C(19) C(20) C(21) 121.6(6) 1_555 1_555 1_555 yes C(19) C(20) H(20) 119.2(9) 1_555 1_555 1_555 no C(21) C(20) H(20) 119.2(10) 1_555 1_555 1_555 no C(20) C(21) C(22) 119.2(8) 1_555 1_555 1_555 yes C(20) C(21) H(21) 120.4(7) 1_555 1_555 1_555 no C(22) C(21) H(21) 120.4(10) 1_555 1_555 1_555 no C(17) C(22) C(21) 120.2(7) 1_555 1_555 1_555 yes C(17) C(22) H(22) 119.9(5) 1_555 1_555 1_555 no C(21) C(22) H(22) 119.9(7) 1_555 1_555 1_555 no P(2) C(23) C(24) 116.6(4) 1_555 1_555 1_555 yes P(2) C(23) C(28) 123.4(4) 1_555 1_555 1_555 yes C(24) C(23) C(28) 119.9(5) 1_555 1_555 1_555 yes C(23) C(24) C(25) 120.3(6) 1_555 1_555 1_555 yes C(23) C(24) H(23) 119.9(6) 1_555 1_555 1_555 no C(25) C(24) H(23) 119.9(6) 1_555 1_555 1_555 no C(24) C(25) C(26) 118.3(7) 1_555 1_555 1_555 yes C(24) C(25) H(24) 120.8(8) 1_555 1_555 1_555 no C(26) C(25) H(24) 120.8(7) 1_555 1_555 1_555 no C(25) C(26) C(27) 121.2(6) 1_555 1_555 1_555 yes C(25) C(26) H(25) 119.4(9) 1_555 1_555 1_555 no C(27) C(26) H(25) 119.4(9) 1_555 1_555 1_555 no C(26) C(27) C(28) 120.5(7) 1_555 1_555 1_555 yes C(26) C(27) H(26) 119.8(6) 1_555 1_555 1_555 no C(28) C(27) H(26) 119.8(7) 1_555 1_555 1_555 no C(23) C(28) C(27) 119.8(6) 1_555 1_555 1_555 yes C(23) C(28) H(27) 120.1(5) 1_555 1_555 1_555 no C(27) C(28) H(27) 120.1(6) 1_555 1_555 1_555 no P(2) C(29) C(30) 123.5(4) 1_555 1_555 1_555 yes P(2) C(29) C(34) 117.9(4) 1_555 1_555 1_555 yes C(30) C(29) C(34) 118.6(5) 1_555 1_555 1_555 yes C(29) C(30) C(31) 121.4(5) 1_555 1_555 1_555 yes C(29) C(30) H(28) 119.3(5) 1_555 1_555 1_555 no C(31) C(30) H(28) 119.3(6) 1_555 1_555 1_555 no C(30) C(31) C(32) 119.7(6) 1_555 1_555 1_555 yes C(30) C(31) H(29) 120.2(6) 1_555 1_555 1_555 no C(32) C(31) H(29) 120.2(6) 1_555 1_555 1_555 no C(31) C(32) C(33) 119.4(6) 1_555 1_555 1_555 yes C(31) C(32) H(30) 120.3(7) 1_555 1_555 1_555 no C(33) C(32) H(30) 120.3(6) 1_555 1_555 1_555 no C(32) C(33) C(34) 119.7(5) 1_555 1_555 1_555 yes C(32) C(33) H(31) 120.2(6) 1_555 1_555 1_555 no C(34) C(33) H(31) 120.2(6) 1_555 1_555 1_555 no C(29) C(34) C(33) 121.1(5) 1_555 1_555 1_555 yes C(29) C(34) H(32) 119.5(5) 1_555 1_555 1_555 no C(33) C(34) H(32) 119.5(5) 1_555 1_555 1_555 no P(2) C(35) C(36) 120.4(4) 1_555 1_555 1_555 yes P(2) C(35) C(40) 119.7(4) 1_555 1_555 1_555 yes C(36) C(35) C(40) 119.7(5) 1_555 1_555 1_555 yes C(35) C(36) C(37) 118.3(5) 1_555 1_555 1_555 yes C(35) C(36) H(33) 120.8(5) 1_555 1_555 1_555 no C(37) C(36) H(33) 120.8(6) 1_555 1_555 1_555 no C(36) C(37) C(38) 120.9(6) 1_555 1_555 1_555 yes C(36) C(37) H(34) 119.6(6) 1_555 1_555 1_555 no C(38) C(37) H(34) 119.6(6) 1_555 1_555 1_555 no C(37) C(38) C(39) 119.7(6) 1_555 1_555 1_555 yes C(37) C(38) H(35) 120.2(8) 1_555 1_555 1_555 no C(39) C(38) H(35) 120.2(8) 1_555 1_555 1_555 no C(38) C(39) C(40) 121.4(6) 1_555 1_555 1_555 yes C(38) C(39) H(36) 119.3(6) 1_555 1_555 1_555 no C(40) C(39) H(36) 119.3(7) 1_555 1_555 1_555 no C(35) C(40) C(39) 119.9(6) 1_555 1_555 1_555 yes C(35) C(40) H(37) 120.1(5) 1_555 1_555 1_555 no C(39) C(40) H(37) 120.1(6) 1_555 1_555 1_555 no N(1) C(41) C(42) 176.4(9) 1_555 1_555 1_555 yes C(41) C(42) H(38) 109(1) 1_555 1_555 1_555 no C(41) C(42) H(39) 109.5(9) 1_555 1_555 1_555 no C(41) C(42) H(40) 109(1) 1_555 1_555 1_555 no H(38) C(42) H(39) 109(1) 1_555 1_555 1_555 no H(38) C(42) H(40) 109(1) 1_555 1_555 1_555 no H(39) C(42) H(40) 109(1) 1_555 1_555 1_555 no Cl(1) C(43) Cl(2) 113(1) 1_555 1_555 1_555 yes Cl(1) C(43) H(41) 108(2) 1_555 1_555 1_555 no Cl(1) C(43) H(42) 108(1) 1_555 1_555 1_555 no Cl(2) C(43) H(41) 108(1) 1_555 1_555 1_555 no Cl(2) C(43) H(42) 108(2) 1_555 1_555 1_555 no H(41) C(43) H(42) 109(2) 1_555 1_555 1_555 no Cl(3) C(44) Cl(4) 127(1) 1_555 1_555 1_555 yes Cl(3) C(44) H(43) 104(1) 1_555 1_555 1_555 no Cl(3) C(44) H(44) 104(2) 1_555 1_555 1_555 no Cl(4) C(44) H(43) 104(2) 1_555 1_555 1_555 no Cl(4) C(44) H(44) 104(1) 1_555 1_555 1_555 no H(43) C(44) H(44) 109(2) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru(1) P(1) C(8) C(7) -75.3(6) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(11) C(12) 159.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(11) C(16) -24.8(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(17) C(18) -90.5(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(17) C(22) 84.3(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(23) C(24) 37.9(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(23) C(28) -139.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(29) C(30) -125.0(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(29) C(34) 55.9(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(35) C(36) -136.1(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(35) C(40) 48.2(5) 1_555 1_555 1_555 1_555 yes Ru(1) N(1) C(41) C(42) -81(16) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -60.9(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(9) 127.2(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 64.9(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(6) O(1) -95.9(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(6) O(2) 80.3(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 64.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(6) -111.6(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -62.8(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 58.8(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(9) -129.6(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -60.2(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(10) 120.8(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 63.3(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -62.4(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -66.4(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(6) 109.6(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 61.4(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(10) -119.6(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(23) 44.5(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(29) 163.2(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(35) -81.8(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) N(1) C(41) -176(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -157.7(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 87.1(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(6) -32.9(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 28.9(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 146.7(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(9) -89.0(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -69.8(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 48.1(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -156.3(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -37.4(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(10) 82.9(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -95.1(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 149.1(3) 1_555 1_555 1_555 1_555 yes P(1) C(8) C(7) O(2) 35.7(9) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(12) C(13) 178.2(6) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(16) C(15) -176.4(5) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(18) C(19) 174.4(6) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(22) C(21) -172.1(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(8) -81.2(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(11) 156.8(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(17) 38.8(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) N(1) C(41) 83(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) -54.0(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -169.1(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(6) 70.8(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) 135.6(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -106.5(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(9) 17.7(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 79.9(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -162.2(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 26.4(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) 145.4(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(10) -94.3(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 25.4(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) -90.4(5) 1_555 1_555 1_555 1_555 yes P(2) C(23) C(24) C(25) -177.6(6) 1_555 1_555 1_555 1_555 yes P(2) C(23) C(28) C(27) 176.2(5) 1_555 1_555 1_555 1_555 yes P(2) C(29) C(30) C(31) 178.8(5) 1_555 1_555 1_555 1_555 yes P(2) C(29) C(34) C(33) 178.8(4) 1_555 1_555 1_555 1_555 yes P(2) C(35) C(36) C(37) -177.9(4) 1_555 1_555 1_555 1_555 yes P(2) C(35) C(40) C(39) 177.7(5) 1_555 1_555 1_555 1_555 yes O(1) C(6) O(2) C(7) 42.3(8) 1_555 1_555 1_555 1_555 yes O(1) C(6) C(1) C(2) -5.4(10) 1_555 1_555 1_555 1_555 yes O(1) C(6) C(1) C(5) 179.4(6) 1_555 1_555 1_555 1_555 yes O(2) C(6) C(1) C(2) 170.8(5) 1_555 1_555 1_555 1_555 yes O(2) C(6) C(1) C(5) -4.4(7) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(8) -167.5(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(11) 70.5(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(17) -47.5(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(2) C(23) 136.7(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(2) C(29) -104.7(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(2) C(35) 10.3(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(2) 98.3(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(5) -16.8(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(6) -136.8(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(1) -134.3(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(3) -16.5(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(9) 107.7(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(2) 168.7(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(4) -73.5(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(3) 110.4(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(5) -130.7(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(10) -10.4(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(1) 171.2(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(4) 55.4(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(8) 40.9(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(11) -81.1(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(17) 160.9(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(23) -56.5(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(29) 62.2(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(35) 177.1(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) N(1) C(41) -72(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 117.9(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(9) -117.9(7) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -37.5(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 80.3(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -79.5(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 39.5(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(10) 159.8(7) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -115.8(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -117.9(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -81.0(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -39.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -4.0(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 38.3(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 79.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 115.8(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -1.0(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(10) 178.0(6) 1_555 1_555 1_555 1_555 yes C(1) C(6) O(2) C(7) -134.0(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(8) 23.8(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(11) -98.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(17) 143.8(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(23) -86.1(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(29) 32.6(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(35) 147.5(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -77.5(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 36.4(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 77.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 115.1(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) -1.5(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -117.9(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -81.7(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 3.1(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(10) -175.9(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(8) 69.1(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(11) -52.9(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(17) -170.9(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(23) -122.0(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(29) -3.3(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(35) 111.7(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) N(1) C(41) -20(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -78.7(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(6) 161.2(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(9) 124.2(7) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 118.9(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(10) -120.8(7) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -36.3(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 36.9(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 78.4(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 3.3(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) -172.5(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -118.9(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(8) 100.6(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(11) -21.4(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(17) -139.4(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(23) -137.8(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(29) -19.1(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(35) 95.8(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) N(1) C(41) -55(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -37.2(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(6) -157.2(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(9) 161.1(7) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 36.2(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(9) 167.6(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(6) 174.5(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(8) 79.5(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(11) -42.5(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(17) -160.5(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(23) -74.6(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(29) 44.1(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(35) 159.0(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) N(1) C(41) -84(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(6) -120.1(6) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(9) -157.4(6) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(10) 120.3(7) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(9) -168.5(5) 1_555 1_555 1_555 1_555 yes C(6) O(2) C(7) C(8) 62.3(8) 1_555 1_555 1_555 1_555 yes C(6) C(1) C(2) C(9) 15.6(8) 1_555 1_555 1_555 1_555 yes C(7) C(8) P(1) C(11) 51.0(6) 1_555 1_555 1_555 1_555 yes C(7) C(8) P(1) C(17) 154.9(6) 1_555 1_555 1_555 1_555 yes C(8) P(1) C(11) C(12) 30.5(5) 1_555 1_555 1_555 1_555 yes C(8) P(1) C(11) C(16) -153.6(5) 1_555 1_555 1_555 1_555 yes C(8) P(1) C(17) C(18) 38.1(6) 1_555 1_555 1_555 1_555 yes C(8) P(1) C(17) C(22) -147.1(5) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(18) 145.2(6) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(22) -40.0(5) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -3(1) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) -1(1) 1_555 1_555 1_555 1_555 yes C(12) C(11) P(1) C(17) -72.5(5) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) -1(1) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 2(1) _$B!!_(B1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) 2(1) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 0(1) 1_555 1_555 1_555 1_555 yes C(16) C(11) P(1) C(17) 103.4(5) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -2(1) 1_555 1_555 1_555 1_555 yes C(17) C(22) C(21) C(20) -3(1) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(22) C(21) 3(1) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 3(1) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(17) C(22) 0(1) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) 0(1) 1_555 1_555 1_555 1_555 yes C(23) P(2) C(29) C(30) 1.8(5) 1_555 1_555 1_555 1_555 yes C(23) P(2) C(29) C(34) -177.4(4) 1_555 1_555 1_555 1_555 yes C(23) P(2) C(35) C(36) 91.0(5) 1_555 1_555 1_555 1_555 yes C(23) P(2) C(35) C(40) -84.7(5) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) 2(1) 1_555 1_555 1_555 1_555 yes C(23) C(28) C(27) C(26) 1(1) 1_555 1_555 1_555 1_555 yes C(24) C(23) P(2) C(29) -84.7(5) 1_555 1_555 1_555 1_555 yes C(24) C(23) P(2) C(35) 172.4(5) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(28) C(27) -0.8(9) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) -2(1) 1_555 1_555 1_555 1_555 yes C(25) C(24) C(23) C(28) 0(1) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) 0(1) 1_555 1_555 1_555 1_555 yes C(28) C(23) P(2) C(29) 98.2(5) 1_555 1_555 1_555 1_555 yes C(28) C(23) P(2) C(35) -4.7(5) 1_555 1_555 1_555 1_555 yes C(29) P(2) C(35) C(36) -15.3(5) 1_555 1_555 1_555 1_555 yes C(29) P(2) C(35) C(40) 169.0(5) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) 3(1) 1_555 1_555 1_555 1_555 yes C(29) C(34) C(33) C(32) 1.7(9) 1_555 1_555 1_555 1_555 yes C(30) C(29) P(2) C(35) 107.5(5) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(34) C(33) -0.4(8) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) -2(1) 1_555 1_555 1_555 1_555 yes C(31) C(30) C(29) C(34) -2.0(9) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) -1(1) 1_555 1_555 1_555 1_555 yes C(34) C(29) P(2) C(35) -71.7(4) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(38) 1(1) 1_555 1_555 1_555 1_555 yes C(35) C(40) C(39) C(38) 0(1) 1_555 1_555 1_555 1_555 yes C(36) C(35) C(40) C(39) 2(1) 1_555 1_555 1_555 1_555 yes C(36) C(37) C(38) C(39) 1(1) 1_555 1_555 1_555 1_555 yes C(37) C(36) C(35) C(40) -2.1(9) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(39) C(40) -2(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #===END data_[(2,4-Me2C5H2COOC2H4PPh2)Ru(AN){P(OPh)3}](PF6) complex 2d-1 + Et2O _database_code_CSD 147979 #------------------------------------------------------------------------------ _audit_creation_date 'Thu Aug 3 05:14:43 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1020.89 _chemical_formula_analytical ? _chemical_formula_sum 'C46 H50 F6 N O6 P3 Ru ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 24.110(6) _cell_length_b 13.930(3) _cell_length_c 13.782(2) _cell_angle_alpha 89 _cell_angle_beta 89 _cell_angle_gamma 90 _cell_volume 4628(3) _cell_formula_units_Z 4 _cell_measurement_temperature 198.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.3 _cell_measurement_theta_max 20.0 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21 ' _symmetry_Int_Tables_number 33 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.250 _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2096.00 _exptl_absorpt_coefficient_mu 0.514 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.960 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 198.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.43 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -5 0 1 -5 -2 -1 5 -2 _diffrn_reflns_number 5625 _reflns_number_total 5535 _reflns_number_gt 3906 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_av_sigmaI/netI 0.108 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_theta_min 2.53 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.01137 _diffrn_orient_matrix_UB_12 -0.03777 _diffrn_orient_matrix_UB_13 0.05841 _diffrn_orient_matrix_UB_21 0.00914 _diffrn_orient_matrix_UB_22 0.05602 _diffrn_orient_matrix_UB_23 0.04246 _diffrn_orient_matrix_UB_31 -0.03883 _diffrn_orient_matrix_UB_32 0.02426 _diffrn_orient_matrix_UB_33 -0.00711 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru -0.00627(2) 0.18383(4) 0.007(2) 0.0263(1) Uani 1.00 d . . . P(1) P 0.03204(9) 0.2629(2) -0.127(2) 0.0273(5) Uani 1.00 d . . . P(2) P -0.08649(10) 0.1607(2) -0.069(2) 0.0286(5) Uani 1.00 d . . . P(3) P 0.1399(1) 0.2887(2) 0.509(2) 0.0591(8) Uani 1.00 d . . . F(1) F 0.1494(5) 0.1964(7) 0.569(2) 0.125(4) Uani 1.00 d . . . F(2) F 0.0850(4) 0.3044(8) 0.574(2) 0.103(4) Uani 1.00 d . . . F(3) F 0.1730(4) 0.3483(8) 0.585(2) 0.101(3) Uani 1.00 d . . . F(4) F 0.1937(5) 0.275(1) 0.453(2) 0.177(6) Uani 1.00 d . . . F(5) F 0.1251(4) 0.3820(6) 0.452(2) 0.112(4) Uani 1.00 d . . . F(6) F 0.0992(5) 0.2332(7) 0.439(2) 0.105(4) Uani 1.00 d . . . O(1) O 0.0471(3) -0.0298(5) -0.141(2) 0.046(2) Uani 1.00 d . . . O(2) O 0.1070(2) 0.0928(5) -0.122(2) 0.035(2) Uani 1.00 d . . . O(3) O -0.0805(3) 0.0887(5) -0.159(2) 0.038(2) Uani 1.00 d . . . O(4) O -0.1159(3) 0.2517(5) -0.120(2) 0.047(2) Uani 1.00 d . . . O(5) O -0.1372(3) 0.1080(4) -0.015(2) 0.034(2) Uani 1.00 d . . . O(6) O 0.3966(7) 0.300(2) 0.493(2) 0.24(1) Uani 1.00 d . . . N(1) N -0.0333(3) 0.3126(6) 0.060(2) 0.035(2) Uani 1.00 d . . . C(1) C 0.0477(3) 0.0596(6) 0.006(2) 0.032(2) Uani 1.00 d . . . C(2) C -0.0025(4) 0.0297(6) 0.053(2) 0.034(2) Uani 1.00 d . . . C(3) C -0.0085(4) 0.0869(7) 0.138(2) 0.040(2) Uani 1.00 d . . . C(4) C 0.0400(5) 0.1474(7) 0.146(2) 0.039(2) Uani 1.00 d . . . C(5) C 0.0741(4) 0.1305(7) 0.065(2) 0.036(2) Uani 1.00 d . . . C(6) C -0.0391(4) -0.0516(7) 0.025(2) 0.045(3) Uani 1.00 d . . . C(7) C 0.0509(6) 0.2154(9) 0.229(2) 0.055(4) Uani 1.00 d . . . C(8) C 0.0660(3) 0.0312(6) -0.093(2) 0.030(2) Uani 1.00 d . . . C(9) C 0.1021(4) 0.1250(7) -0.221(2) 0.038(2) Uani 1.00 d . . . C(10) C 0.0478(4) 0.1851(7) -0.231(2) 0.030(2) Uani 1.00 d . . . C(11) C 0.0954(3) 0.3311(6) -0.105(2) 0.031(2) Uani 1.00 d . . . C(12) C 0.1115(4) 0.3555(7) -0.012(2) 0.041(2) Uani 1.00 d . . . C(13) C 0.1580(4) 0.4139(7) 0.003(2) 0.055(3) Uani 1.00 d . . . C(14) C 0.1890(4) 0.4445(8) -0.078(2) 0.058(3) Uani 1.00 d . . . C(15) C 0.1743(4) 0.4190(8) -0.171(2) 0.051(3) Uani 1.00 d . . . C(16) C 0.1281(4) 0.3616(7) -0.185(2) 0.039(3) Uani 1.00 d . . . C(17) C -0.0095(4) 0.3596(7) -0.185(2) 0.035(2) Uani 1.00 d . . . C(18) C -0.0403(4) 0.3453(9) -0.267(2) 0.049(3) Uani 1.00 d . . . C(19) C -0.0705(5) 0.420(1) -0.307(2) 0.066(4) Uani 1.00 d . . . C(20) C -0.0714(5) 0.507(1) -0.261(2) 0.070(4) Uani 1.00 d . . . C(21) C -0.0408(5) 0.5241(8) -0.179(2) 0.056(3) Uani 1.00 d . . . C(22) C -0.0091(4) 0.4498(7) -0.140(2) 0.041(3) Uani 1.00 d . . . C(23) C -0.1260(4) 0.0472(8) -0.210(2) 0.042(2) Uani 1.00 d . . . C(24) C -0.1480(4) -0.0345(8) -0.180(2) 0.047(3) Uani 1.00 d . . . C(25) C -0.1904(5) -0.0762(9) -0.237(2) 0.055(3) Uani 1.00 d . . . C(26) C -0.2081(5) -0.037(1) -0.318(2) 0.064(4) Uani 1.00 d . . . C(27) C -0.1853(7) 0.047(1) -0.347(2) 0.079(5) Uani 1.00 d . . . C(28) C -0.1428(6) 0.091(1) -0.292(2) 0.066(4) Uani 1.00 d . . . C(29) C -0.1657(4) 0.2988(7) -0.102(2) 0.035(2) Uani 1.00 d . . . C(30) C -0.1635(4) 0.3956(7) -0.082(2) 0.038(2) Uani 1.00 d . . . C(31) C -0.2110(4) 0.4453(7) -0.068(2) 0.049(3) Uani 1.00 d . . . C(32) C -0.2617(4) 0.4002(8) -0.072(2) 0.047(3) Uani 1.00 d . . . C(33) C -0.2640(4) 0.3021(8) -0.091(2) 0.046(3) Uani 1.00 d . . . C(34) C -0.2157(4) 0.2517(7) -0.108(2) 0.043(3) Uani 1.00 d . . . C(35) C -0.1597(4) 0.1248(8) 0.078(2) 0.037(2) Uani 1.00 d . . . C(36) C -0.1848(4) 0.0435(9) 0.118(2) 0.051(3) Uani 1.00 d . . . C(37) C -0.2121(6) 0.054(1) 0.207(2) 0.076(4) Uani 1.00 d . . . C(38) C -0.2126(6) 0.144(1) 0.254(2) 0.078(4) Uani 1.00 d . . . C(39) C -0.1867(7) 0.222(1) 0.212(2) 0.075(4) Uani 1.00 d . . . C(40) C -0.1617(5) 0.2106(9) 0.123(2) 0.054(3) Uani 1.00 d . . . C(41) C -0.0484(4) 0.3821(7) 0.094(2) 0.040(3) Uani 1.00 d . . . C(42) C -0.0700(5) 0.4725(9) 0.137(2) 0.066(4) Uani 1.00 d . . . C(43) C 0.362(1) 0.219(2) 0.537(2) 0.149(8) Uani 1.00 d . . . C(44) C 0.2938(9) 0.184(2) 0.591(4) 0.27(1) Uani 1.00 d . . . C(45) C 0.439(2) 0.240(3) 0.430(5) 0.39(3) Uani 1.00 d . . . C(46) C 0.4173(10) 0.148(2) 0.392(2) 0.134(8) Uani 1.00 d . . . H(1) H -0.0391 0.0857 0.1808 0.0476 Uiso 1.00 calc . . . H(2) H 0.1086 0.1609 0.0521 0.0432 Uiso 1.00 calc . . . H(3) H -0.0757 -0.0286 0.0143 0.0546 Uiso 1.00 calc . . . H(4) H -0.0256 -0.0801 -0.0333 0.0546 Uiso 1.00 calc . . . H(5) H -0.0393 -0.0980 0.0751 0.0546 Uiso 1.00 calc . . . H(6) H 0.0846 0.1983 0.2596 0.0657 Uiso 1.00 calc . . . H(7) H 0.0537 0.2790 0.2039 0.0657 Uiso 1.00 calc . . . H(8) H 0.0213 0.2120 0.2736 0.0657 Uiso 1.00 calc . . . H(9) H 0.1332 0.1636 -0.2379 0.0455 Uiso 1.00 calc . . . H(10) H 0.1004 0.0711 -0.2635 0.0455 Uiso 1.00 calc . . . H(11) H 0.0177 0.1418 -0.2387 0.0365 Uiso 1.00 calc . . . H(12) H 0.0510 0.2244 -0.2868 0.0365 Uiso 1.00 calc . . . H(13) H 0.0909 0.3326 0.0419 0.0495 Uiso 1.00 calc . . . H(14) H 0.1685 0.4326 0.0668 0.0656 Uiso 1.00 calc . . . H(15) H 0.2208 0.4836 -0.0687 0.0691 Uiso 1.00 calc . . . H(16) H 0.1955 0.4405 -0.2249 0.0617 Uiso 1.00 calc . . . H(17) H 0.1182 0.3424 -0.2486 0.0469 Uiso 1.00 calc . . . H(18) H -0.0409 0.2839 -0.2977 0.0593 Uiso 1.00 calc . . . H(19) H -0.0906 0.4110 -0.3656 0.0796 Uiso 1.00 calc . . . H(20) H -0.0937 0.5574 -0.2871 0.0839 Uiso 1.00 calc . . . H(21) H -0.0412 0.5855 -0.1488 0.0672 Uiso 1.00 calc . . . H(22) H 0.0125 0.4601 -0.0834 0.0488 Uiso 1.00 calc . . . H(23) H -0.1358 -0.0642 -0.1220 0.0563 Uiso 1.00 calc . . . H(24) H -0.2066 -0.1348 -0.2167 0.0657 Uiso 1.00 calc . . . H(25) H -0.2364 -0.0672 -0.3551 0.0774 Uiso 1.00 calc . . . H(26) H -0.1980 0.0774 -0.4053 0.0952 Uiso 1.00 calc . . . H(27) H -0.1265 0.1496 -0.3127 0.0790 Uiso 1.00 calc . . . H(28) H -0.1287 0.4273 -0.0781 0.0455 Uiso 1.00 calc . . . H(29) H -0.2093 0.5122 -0.0552 0.0588 Uiso 1.00 calc . . . H(30) H -0.2948 0.4356 -0.0615 0.0566 Uiso 1.00 calc . . . H(31) H -0.2987 0.2701 -0.0929 0.0551 Uiso 1.00 calc . . . H(32) H -0.2169 0.1853 -0.1235 0.0510 Uiso 1.00 calc . . . H(33) H -0.1835 -0.0168 0.0853 0.0607 Uiso 1.00 calc . . . H(34) H -0.2301 0.0006 0.2360 0.0910 Uiso 1.00 calc . . . H(35) H -0.2310 0.1510 0.3139 0.0932 Uiso 1.00 calc . . . H(36) H -0.1859 0.2819 0.2442 0.0904 Uiso 1.00 calc . . . H(37) H -0.1456 0.2649 0.0917 0.0648 Uiso 1.00 calc . . . H(38) H -0.0534 0.4821 0.1989 0.0797 Uiso 1.00 calc . . . H(39) H -0.0612 0.5251 0.0959 0.0797 Uiso 1.00 calc . . . H(40) H -0.1091 0.4681 0.1443 0.0797 Uiso 1.00 calc . . . H(41) H 0.3631 0.1732 0.4857 0.1778 Uiso 1.00 calc . . . H(42) H 0.3855 0.1989 0.5881 0.1778 Uiso 1.00 calc . . . H(43) H 0.2858 0.2248 0.6446 0.3184 Uiso 1.00 calc . . . H(44) H 0.2654 0.1903 0.5438 0.3184 Uiso 1.00 calc . . . H(45) H 0.2955 0.1193 0.6128 0.3184 Uiso 1.00 calc . . . H(46) H 0.4493 0.2781 0.3753 0.4734 Uiso 1.00 calc . . . H(47) H 0.4703 0.2264 0.4679 0.4734 Uiso 1.00 calc . . . H(48) H 0.4038 0.1106 0.4440 0.1592 Uiso 1.00 calc . . . H(49) H 0.3882 0.1603 0.3470 0.1592 Uiso 1.00 calc . . . H(50) H 0.4465 0.1147 0.3599 0.1592 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) 0.0306(3) 0.0240(3) 0.0241(3) 0.0023(2) 0.0004(4) -0.0018(4) P(1) 0.028(1) 0.027(1) 0.028(1) -0.0009(8) 0.0000(9) 0.0005(9) P(2) 0.030(1) 0.027(1) 0.030(1) 0.0001(8) 0.0034(8) 0.0024(9) P(3) 0.089(2) 0.040(1) 0.049(2) -0.012(1) 0.012(2) -0.002(2) F(1) 0.127(8) 0.066(6) 0.18(1) 0.007(5) -0.007(8) 0.090(7) F(2) 0.089(6) 0.121(8) 0.097(8) -0.017(6) 0.041(5) -0.008(6) F(3) 0.105(7) 0.109(7) 0.088(7) -0.036(6) -0.036(6) -0.031(5) F(4) 0.132(9) 0.21(1) 0.19(1) 0.073(10) 0.131(9) 0.06(1) F(5) 0.100(6) 0.071(5) 0.165(10) -0.024(5) -0.048(6) 0.086(6) F(6) 0.143(9) 0.098(7) 0.074(6) -0.040(6) -0.036(6) -0.029(5) O(1) 0.069(5) 0.036(4) 0.033(4) -0.008(3) 0.000(3) -0.009(3) O(2) 0.029(3) 0.037(4) 0.037(3) 0.001(2) -0.002(3) -0.006(3) O(3) 0.029(3) 0.050(4) 0.034(3) 0.002(3) -0.005(3) -0.015(3) O(4) 0.034(3) 0.036(4) 0.070(5) 0.004(2) 0.006(3) 0.027(3) O(5) 0.039(3) 0.030(3) 0.031(4) -0.008(2) 0.009(2) 0.001(3) O(6) 0.16(1) 0.29(2) 0.26(2) 0.07(2) 0.11(2) 0.23(2) N(1) 0.043(4) 0.030(3) 0.032(4) 0.002(3) -0.003(3) -0.003(3) C(1) 0.037(3) 0.027(3) 0.031(3) 0.006(2) -0.010(4) 0.008(4) C(2) 0.043(4) 0.027(2) 0.031(4) 0.009(3) 0.003(4) 0.007(3) C(3) 0.058(5) 0.031(5) 0.030(4) 0.004(4) 0.009(5) 0.008(2) C(4) 0.060(5) 0.028(4) 0.028(3) 0.010(3) -0.013(3) 0.006(3) C(5) 0.038(4) 0.028(4) 0.042(5) 0.007(3) -0.012(3) -0.003(4) C(6) 0.040(5) 0.031(4) 0.066(9) 0.001(3) -0.003(5) 0.007(5) C(7) 0.082(9) 0.044(7) 0.038(6) -0.002(6) -0.006(6) -0.015(5) C(8) 0.028(4) 0.029(4) 0.034(4) 0.012(2) -0.006(3) 0.001(3) C(9) 0.040(5) 0.037(5) 0.037(4) 0.008(4) 0.007(4) -0.006(4) C(10) 0.032(4) 0.028(5) 0.031(4) -0.013(3) -0.002(4) -0.005(3) C(11) 0.024(3) 0.024(4) 0.044(4) 0.006(2) 0.001(3) -0.002(4) C(12) 0.048(5) 0.037(5) 0.039(5) -0.005(4) 0.008(4) -0.003(4) C(13) 0.050(5) 0.041(5) 0.073(7) -0.004(4) -0.012(6) -0.021(7) C(14) 0.032(5) 0.044(6) 0.096(7) -0.017(5) 0.004(5) -0.016(6) C(15) 0.034(5) 0.034(5) 0.086(7) 0.002(4) 0.015(5) 0.006(5) C(16) 0.038(5) 0.035(5) 0.045(5) -0.002(4) 0.005(4) 0.008(4) C(17) 0.031(4) 0.035(4) 0.040(5) 0.004(3) 0.004(3) 0.014(3) C(18) 0.039(5) 0.066(7) 0.043(5) -0.013(4) 0.001(4) 0.003(5) C(19) 0.048(7) 0.086(7) 0.065(9) 0.006(6) -0.011(6) 0.025(6) C(20) 0.047(7) 0.071(7) 0.092(10) 0.025(6) -0.003(6) 0.038(6) C(21) 0.051(6) 0.034(5) 0.083(8) 0.012(4) 0.016(5) 0.023(5) C(22) 0.036(5) 0.032(4) 0.054(6) -0.006(3) 0.003(4) 0.011(4) C(23) 0.035(5) 0.051(5) 0.041(5) -0.008(4) -0.004(4) -0.013(4) C(24) 0.039(5) 0.039(5) 0.063(7) 0.004(4) 0.000(4) -0.015(5) C(25) 0.049(6) 0.051(7) 0.064(7) -0.008(5) -0.002(5) -0.025(5) C(26) 0.058(7) 0.066(7) 0.069(8) 0.005(5) -0.019(6) -0.026(5) C(27) 0.10(1) 0.079(9) 0.055(8) -0.019(8) -0.037(8) 0.008(7) C(28) 0.091(9) 0.063(8) 0.044(6) -0.004(7) -0.015(6) 0.004(5) C(29) 0.034(3) 0.035(3) 0.037(5) -0.001(3) -0.001(4) 0.010(4) C(30) 0.035(4) 0.036(4) 0.042(6) -0.009(3) -0.020(4) 0.004(4) C(31) 0.045(4) 0.035(5) 0.066(8) 0.001(3) -0.016(5) -0.010(5) C(32) 0.037(4) 0.055(5) 0.050(6) 0.007(4) 0.002(5) 0.000(5) C(33) 0.027(4) 0.052(5) 0.059(7) -0.003(4) 0.000(4) 0.009(5) C(34) 0.035(4) 0.033(5) 0.059(7) -0.005(3) 0.002(5) -0.001(5) C(35) 0.036(5) 0.045(4) 0.031(4) 0.005(4) 0.004(4) 0.003(3) C(36) 0.041(6) 0.054(6) 0.057(6) -0.003(5) -0.002(5) 0.026(5) C(37) 0.075(9) 0.096(9) 0.057(7) 0.008(9) 0.014(7) 0.023(7) C(38) 0.084(9) 0.101(8) 0.048(8) 0.019(8) 0.034(7) 0.017(7) C(39) 0.09(1) 0.092(10) 0.045(7) -0.005(8) 0.018(6) -0.012(7) C(40) 0.073(8) 0.048(5) 0.041(6) -0.008(6) 0.005(5) -0.008(5) C(41) 0.045(5) 0.034(4) 0.040(6) 0.000(4) -0.002(5) -0.006(4) C(42) 0.069(8) 0.043(6) 0.09(1) 0.028(6) -0.015(7) -0.031(6) C(43) 0.29(3) 0.09(1) 0.07(1) 0.09(1) 0.00(2) 0.008(10) C(44) 0.09(1) 0.10(2) 0.61(6) 0.049(10) -0.18(2) -0.15(2) C(45) 0.29(4) 0.23(4) 0.7(1) -0.16(3) 0.32(6) -0.30(5) C(46) 0.14(2) 0.15(1) 0.12(2) 0.05(1) 0.05(1) 0.08(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00255|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.3(1) _refine_ls_number_reflns 3906 _refine_ls_number_parameters 569 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0575 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0773 _refine_ls_wR_factor_gt 0.0773 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_shift/su_max 0.2070 _refine_ls_shift/su_mean 0.0090 _refine_diff_density_min -0.61 _refine_diff_density_max 0.96 #------------------------------------------------------------------------------ _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) 2.343(3) 1_555 1_555 yes Ru(1) P(2) 2.226(3) 1_555 1_555 yes Ru(1) N(1) 2.043(8) 1_555 1_555 yes Ru(1) C(1) 2.166(8) 1_555 1_555 yes Ru(1) C(2) 2.239(9) 1_555 1_555 yes Ru(1) C(3) 2.25(1) 1_555 1_555 yes Ru(1) C(4) 2.275(10) 1_555 1_555 yes Ru(1) C(5) 2.225(9) 1_555 1_555 yes P(1) C(10) 1.83(1) 1_555 1_555 yes P(1) C(11) 1.824(9) 1_555 1_555 yes P(1) C(17) 1.858(10) 1_555 1_555 yes P(2) O(3) 1.596(7) 1_555 1_555 yes P(2) O(4) 1.614(7) 1_555 1_555 yes P(2) O(5) 1.610(6) 1_555 1_555 yes P(3) F(1) 1.547(9) 1_555 1_555 yes P(3) F(2) 1.62(1) 1_555 1_555 yes P(3) F(3) 1.558(9) 1_555 1_555 yes P(3) F(4) 1.522(10) 1_555 1_555 yes P(3) F(5) 1.558(8) 1_555 1_555 yes P(3) F(6) 1.574(9) 1_555 1_555 yes O(1) C(8) 1.18(1) 1_555 1_555 yes O(2) C(8) 1.37(1) 1_555 1_555 yes O(2) C(9) 1.45(1) 1_555 1_555 yes O(3) C(23) 1.43(1) 1_555 1_555 yes O(4) C(29) 1.39(1) 1_555 1_555 yes O(5) C(35) 1.41(1) 1_555 1_555 yes O(6) C(43) 1.54(3) 1_555 1_555 yes O(6) C(45) 1.58(4) 1_555 1_555 yes N(1) C(41) 1.14(1) 1_555 1_555 yes C(1) C(2) 1.43(1) 1_555 1_555 yes C(1) C(5) 1.43(1) 1_555 1_555 yes C(1) C(8) 1.48(2) 1_555 1_555 yes C(2) C(3) 1.42(1) 1_555 1_555 yes C(2) C(6) 1.49(1) 1_555 1_555 yes C(3) C(4) 1.45(2) 1_555 1_555 yes C(3) H(1) 0.949 1_555 1_555 no C(4) C(5) 1.40(2) 1_555 1_555 yes C(4) C(7) 1.50(2) 1_555 1_555 yes C(5) H(2) 0.951 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.952 1_555 1_555 no C(6) H(5) 0.949 1_555 1_555 no C(7) H(6) 0.949 1_555 1_555 no C(7) H(7) 0.951 1_555 1_555 no C(7) H(8) 0.948 1_555 1_555 no C(9) C(10) 1.56(1) 1_555 1_555 yes C(9) H(9) 0.950 1_555 1_555 no C(9) H(10) 0.952 1_555 1_555 no C(10) H(11) 0.950 1_555 1_555 no C(10) H(12) 0.952 1_555 1_555 no C(11) C(12) 1.38(1) 1_555 1_555 yes C(11) C(16) 1.42(1) 1_555 1_555 yes C(12) C(13) 1.40(1) 1_555 1_555 yes C(12) H(13) 0.948 1_555 1_555 no C(13) C(14) 1.41(2) 1_555 1_555 yes C(13) H(14) 0.948 1_555 1_555 no C(14) C(15) 1.37(2) 1_555 1_555 yes C(14) H(15) 0.949 1_555 1_555 no C(15) C(16) 1.38(2) 1_555 1_555 yes C(15) H(16) 0.952 1_555 1_555 no C(16) H(17) 0.952 1_555 1_555 no C(17) C(18) 1.37(2) 1_555 1_555 yes C(17) C(22) 1.40(2) 1_555 1_555 yes C(18) C(19) 1.38(2) 1_555 1_555 yes C(18) H(18) 0.951 1_555 1_555 no C(19) C(20) 1.37(2) 1_555 1_555 yes C(19) H(19) 0.952 1_555 1_555 no C(20) C(21) 1.38(2) 1_555 1_555 yes C(20) H(20) 0.951 1_555 1_555 no C(21) C(22) 1.39(1) 1_555 1_555 yes C(21) H(21) 0.949 1_555 1_555 no C(22) H(22) 0.948 1_555 1_555 no C(23) C(24) 1.32(2) 1_555 1_555 yes C(23) C(28) 1.34(2) 1_555 1_555 yes C(24) C(25) 1.41(2) 1_555 1_555 yes C(24) H(23) 0.948 1_555 1_555 no C(25) C(26) 1.31(2) 1_555 1_555 yes C(25) H(24) 0.949 1_555 1_555 no C(26) C(27) 1.36(2) 1_555 1_555 yes C(26) H(25) 0.951 1_555 1_555 no C(27) C(28) 1.41(2) 1_555 1_555 yes C(27) H(26) 0.952 1_555 1_555 no C(28) H(27) 0.951 1_555 1_555 no C(29) C(30) 1.38(1) 1_555 1_555 yes C(29) C(34) 1.37(1) 1_555 1_555 yes C(30) C(31) 1.35(1) 1_555 1_555 yes C(30) H(28) 0.950 1_555 1_555 no C(31) C(32) 1.37(2) 1_555 1_555 yes C(31) H(29) 0.949 1_555 1_555 no C(32) C(33) 1.39(2) 1_555 1_555 yes C(32) H(30) 0.949 1_555 1_555 no C(33) C(34) 1.38(1) 1_555 1_555 yes C(33) H(31) 0.950 1_555 1_555 no C(34) H(32) 0.950 1_555 1_555 no C(35) C(36) 1.40(1) 1_555 1_555 yes C(35) C(40) 1.35(2) 1_555 1_555 yes C(36) C(37) 1.40(2) 1_555 1_555 yes C(36) H(33) 0.951 1_555 1_555 no C(37) C(38) 1.41(2) 1_555 1_555 yes C(37) H(34) 0.948 1_555 1_555 no C(38) C(39) 1.38(2) 1_555 1_555 yes C(38) H(35) 0.948 1_555 1_555 no C(39) C(40) 1.38(2) 1_555 1_555 yes C(39) H(36) 0.948 1_555 1_555 no C(40) H(37) 0.951 1_555 1_555 no C(41) C(42) 1.49(1) 1_555 1_555 yes C(42) H(38) 0.948 1_555 1_555 no C(42) H(39) 0.952 1_555 1_555 no C(42) H(40) 0.950 1_555 1_555 no C(43) C(44) 1.86(5) 1_555 1_555 yes C(43) H(41) 0.954 1_555 1_555 no C(43) H(42) 0.945 1_555 1_555 no C(44) H(43) 0.949 1_555 1_555 no C(44) H(44) 0.950 1_555 1_555 no C(44) H(45) 0.951 1_555 1_555 no C(45) C(46) 1.47(4) 1_555 1_555 yes C(45) H(46) 0.955 1_555 1_555 no C(45) H(47) 0.938 1_555 1_555 no C(46) H(48) 0.947 1_555 1_555 no C(46) H(49) 0.950 1_555 1_555 no C(46) H(50) 0.953 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Ru(1) P(2) 92.1(1) 1_555 1_555 1_555 yes P(1) Ru(1) N(1) 89.7(3) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 97.7(3) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 131.0(3) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 157.4(3) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 125.2(3) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 95.6(3) 1_555 1_555 1_555 yes P(2) Ru(1) N(1) 91.1(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 113.8(3) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 91.7(3) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 105.7(3) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 142.5(3) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 151.6(3) 1_555 1_555 1_555 yes N(1) Ru(1) C(1) 153.6(4) 1_555 1_555 1_555 yes N(1) Ru(1) C(2) 139.0(4) 1_555 1_555 1_555 yes N(1) Ru(1) C(3) 103.5(4) 1_555 1_555 1_555 yes N(1) Ru(1) C(4) 93.0(4) 1_555 1_555 1_555 yes N(1) Ru(1) C(5) 116.2(4) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.9(3) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 62.6(4) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 62.1(4) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.0(4) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 37.0(4) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 61.9(4) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.8(4) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 37.3(4) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 62.1(4) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 36.3(4) 1_555 1_555 1_555 yes Ru(1) P(1) C(10) 114.7(3) 1_555 1_555 1_555 yes Ru(1) P(1) C(11) 116.3(3) 1_555 1_555 1_555 yes Ru(1) P(1) C(17) 117.9(3) 1_555 1_555 1_555 yes C(10) P(1) C(11) 105.4(4) 1_555 1_555 1_555 yes C(10) P(1) C(17) 102.0(5) 1_555 1_555 1_555 yes C(11) P(1) C(17) 98.3(4) 1_555 1_555 1_555 yes Ru(1) P(2) O(3) 112.2(3) 1_555 1_555 1_555 yes Ru(1) P(2) O(4) 118.4(3) 1_555 1_555 1_555 yes Ru(1) P(2) O(5) 120.4(3) 1_555 1_555 1_555 yes O(3) P(2) O(4) 101.4(5) 1_555 1_555 1_555 yes O(3) P(2) O(5) 98.0(4) 1_555 1_555 1_555 yes O(4) P(2) O(5) 103.1(4) 1_555 1_555 1_555 yes F(1) P(3) F(2) 86.2(7) 1_555 1_555 1_555 yes F(1) P(3) F(3) 90.3(7) 1_555 1_555 1_555 yes F(1) P(3) F(4) 92.6(8) 1_555 1_555 1_555 yes F(1) P(3) F(5) 175.0(7) 1_555 1_555 1_555 yes F(1) P(3) F(6) 90.7(7) 1_555 1_555 1_555 yes F(2) P(3) F(3) 88.3(6) 1_555 1_555 1_555 yes F(2) P(3) F(4) 176.3(9) 1_555 1_555 1_555 yes F(2) P(3) F(5) 88.9(7) 1_555 1_555 1_555 yes F(2) P(3) F(6) 84.2(6) 1_555 1_555 1_555 yes F(3) P(3) F(4) 88.2(8) 1_555 1_555 1_555 yes F(3) P(3) F(5) 90.5(6) 1_555 1_555 1_555 yes F(3) P(3) F(6) 172.3(7) 1_555 1_555 1_555 yes F(4) P(3) F(5) 92.4(7) 1_555 1_555 1_555 yes F(4) P(3) F(6) 99.3(9) 1_555 1_555 1_555 yes F(5) P(3) F(6) 87.8(6) 1_555 1_555 1_555 yes C(8) O(2) C(9) 114.4(7) 1_555 1_555 1_555 yes P(2) O(3) C(23) 124.7(6) 1_555 1_555 1_555 yes P(2) O(4) C(29) 131.9(7) 1_555 1_555 1_555 yes P(2) O(5) C(35) 129.6(6) 1_555 1_555 1_555 yes C(43) O(6) C(45) 100(2) 1_555 1_555 1_555 yes Ru(1) N(1) C(41) 176.7(9) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 73.8(5) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 73.2(5) 1_555 1_555 1_555 yes Ru(1) C(1) C(8) 113.4(6) 1_555 1_555 1_555 yes C(2) C(1) C(5) 108.6(10) 1_555 1_555 1_555 yes C(2) C(1) C(8) 125.9(9) 1_555 1_555 1_555 yes C(5) C(1) C(8) 125.1(9) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 68.3(5) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 71.9(6) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 129.3(7) 1_555 1_555 1_555 yes C(1) C(2) C(3) 107.1(9) 1_555 1_555 1_555 yes C(1) C(2) C(6) 127.3(10) 1_555 1_555 1_555 yes C(3) C(2) C(6) 125.4(10) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 71.1(6) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 72.3(6) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 122(1) 1_555 1_555 1_555 no C(2) C(3) C(4) 108.1(9) 1_555 1_555 1_555 yes C(2) C(3) H(1) 125(1) 1_555 1_555 1_555 no C(4) C(3) H(1) 126(1) 1_555 1_555 1_555 no Ru(1) C(4) C(3) 70.4(6) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 69.9(6) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 125.6(8) 1_555 1_555 1_555 yes C(3) C(4) C(5) 108.1(9) 1_555 1_555 1_555 yes C(3) C(4) C(7) 124(1) 1_555 1_555 1_555 yes C(5) C(4) C(7) 127(1) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 68.7(5) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 73.8(6) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 122(1) 1_555 1_555 1_555 no C(1) C(5) C(4) 108.0(9) 1_555 1_555 1_555 yes C(1) C(5) H(2) 125(1) 1_555 1_555 1_555 no C(4) C(5) H(2) 126(1) 1_555 1_555 1_555 no C(2) C(6) H(3) 109.5(10) 1_555 1_555 1_555 no C(2) C(6) H(4) 109.5(9) 1_555 1_555 1_555 no C(2) C(6) H(5) 109(1) 1_555 1_555 1_555 no H(3) C(6) H(4) 109(2) 1_555 1_555 1_555 no H(3) C(6) H(5) 109(1) 1_555 1_555 1_555 no H(4) C(6) H(5) 109(1) 1_555 1_555 1_555 no C(4) C(7) H(6) 109(1) 1_555 1_555 1_555 no C(4) C(7) H(7) 109(1) 1_555 1_555 1_555 no C(4) C(7) H(8) 109(1) 1_555 1_555 1_555 no H(6) C(7) H(7) 109(1) 1_555 1_555 1_555 no H(6) C(7) H(8) 109(2) 1_555 1_555 1_555 no H(7) C(7) H(8) 109(1) 1_555 1_555 1_555 no O(1) C(8) O(2) 124.4(9) 1_555 1_555 1_555 yes O(1) C(8) C(1) 127.0(9) 1_555 1_555 1_555 yes O(2) C(8) C(1) 108.5(8) 1_555 1_555 1_555 yes O(2) C(9) C(10) 108.3(8) 1_555 1_555 1_555 yes O(2) C(9) H(9) 109(1) 1_555 1_555 1_555 no O(2) C(9) H(10) 109(1) 1_555 1_555 1_555 no C(10) C(9) H(9) 109.8(10) 1_555 1_555 1_555 no C(10) C(9) H(10) 109(1) 1_555 1_555 1_555 no H(9) C(9) H(10) 109(1) 1_555 1_555 1_555 no P(1) C(10) C(9) 115.3(7) 1_555 1_555 1_555 yes P(1) C(10) H(11) 108(1) 1_555 1_555 1_555 no P(1) C(10) H(12) 108(1) 1_555 1_555 1_555 no C(9) C(10) H(11) 108.0(9) 1_555 1_555 1_555 no C(9) C(10) H(12) 107.9(10) 1_555 1_555 1_555 no H(11) C(10) H(12) 109(2) 1_555 1_555 1_555 no P(1) C(11) C(12) 121.2(7) 1_555 1_555 1_555 yes P(1) C(11) C(16) 119.6(8) 1_555 1_555 1_555 yes C(12) C(11) C(16) 119.2(9) 1_555 1_555 1_555 yes C(11) C(12) C(13) 120(1) 1_555 1_555 1_555 yes C(11) C(12) H(13) 119(1) 1_555 1_555 1_555 no C(13) C(12) H(13) 119(1) 1_555 1_555 1_555 no C(12) C(13) C(14) 118(1) 1_555 1_555 1_555 yes C(12) C(13) H(14) 120(1) 1_555 1_555 1_555 no C(14) C(13) H(14) 120(1) 1_555 1_555 1_555 no C(13) C(14) C(15) 121.7(10) 1_555 1_555 1_555 yes C(13) C(14) H(15) 119(2) 1_555 1_555 1_555 no C(15) C(14) H(15) 119(1) 1_555 1_555 1_555 no C(14) C(15) C(16) 118(1) 1_555 1_555 1_555 yes C(14) C(15) H(16) 120(1) 1_555 1_555 1_555 no C(16) C(15) H(16) 120(1) 1_555 1_555 1_555 no C(11) C(16) C(15) 121(1) 1_555 1_555 1_555 yes C(11) C(16) H(17) 119(1) 1_555 1_555 1_555 no C(15) C(16) H(17) 119(1) 1_555 1_555 1_555 no P(1) C(17) C(18) 122.8(9) 1_555 1_555 1_555 yes P(1) C(17) C(22) 117.1(8) 1_555 1_555 1_555 yes C(18) C(17) C(22) 120.0(10) 1_555 1_555 1_555 yes C(17) C(18) C(19) 120(1) 1_555 1_555 1_555 yes C(17) C(18) H(18) 120(1) 1_555 1_555 1_555 no C(19) C(18) H(18) 119(1) 1_555 1_555 1_555 no C(18) C(19) C(20) 119(1) 1_555 1_555 1_555 yes C(18) C(19) H(19) 120(1) 1_555 1_555 1_555 no C(20) C(19) H(19) 120(1) 1_555 1_555 1_555 no C(19) C(20) C(21) 121(1) 1_555 1_555 1_555 yes C(19) C(20) H(20) 119(1) 1_555 1_555 1_555 no C(21) C(20) H(20) 119(2) 1_555 1_555 1_555 no C(20) C(21) C(22) 119(1) 1_555 1_555 1_555 yes C(20) C(21) H(21) 120(1) 1_555 1_555 1_555 no C(22) C(21) H(21) 120(1) 1_555 1_555 1_555 no C(17) C(22) C(21) 119(1) 1_555 1_555 1_555 yes C(17) C(22) H(22) 120(1) 1_555 1_555 1_555 no C(21) C(22) H(22) 120(1) 1_555 1_555 1_555 no O(3) C(23) C(24) 119(1) 1_555 1_555 1_555 yes O(3) C(23) C(28) 117(1) 1_555 1_555 1_555 yes C(24) C(23) C(28) 122(1) 1_555 1_555 1_555 yes C(23) C(24) C(25) 117(1) 1_555 1_555 1_555 yes C(23) C(24) H(23) 121(1) 1_555 1_555 1_555 no C(25) C(24) H(23) 121(1) 1_555 1_555 1_555 no C(24) C(25) C(26) 122(1) 1_555 1_555 1_555 yes C(24) C(25) H(24) 118(1) 1_555 1_555 1_555 no C(26) C(25) H(24) 118(1) 1_555 1_555 1_555 no C(25) C(26) C(27) 118(1) 1_555 1_555 1_555 yes C(25) C(26) H(25) 120(1) 1_555 1_555 1_555 no C(27) C(26) H(25) 120(1) 1_555 1_555 1_555 no C(26) C(27) C(28) 120(1) 1_555 1_555 1_555 yes C(26) C(27) H(26) 119(1) 1_555 1_555 1_555 no C(28) C(27) H(26) 119(1) 1_555 1_555 1_555 no C(23) C(28) C(27) 118(1) 1_555 1_555 1_555 yes C(23) C(28) H(27) 120(1) 1_555 1_555 1_555 no C(27) C(28) H(27) 120(1) 1_555 1_555 1_555 no O(4) C(29) C(30) 117.8(8) 1_555 1_555 1_555 yes O(4) C(29) C(34) 121.2(9) 1_555 1_555 1_555 yes C(30) C(29) C(34) 120.9(9) 1_555 1_555 1_555 yes C(29) C(30) C(31) 119.8(9) 1_555 1_555 1_555 yes C(29) C(30) H(28) 120(1) 1_555 1_555 1_555 no C(31) C(30) H(28) 120(1) 1_555 1_555 1_555 no C(30) C(31) C(32) 120.9(10) 1_555 1_555 1_555 yes C(30) C(31) H(29) 119(1) 1_555 1_555 1_555 no C(32) C(31) H(29) 119(1) 1_555 1_555 1_555 no C(31) C(32) C(33) 119.4(10) 1_555 1_555 1_555 yes C(31) C(32) H(30) 120(1) 1_555 1_555 1_555 no C(33) C(32) H(30) 120(1) 1_555 1_555 1_555 no C(32) C(33) C(34) 119.8(9) 1_555 1_555 1_555 yes C(32) C(33) H(31) 120(1) 1_555 1_555 1_555 no C(34) C(33) H(31) 120(1) 1_555 1_555 1_555 no C(29) C(34) C(33) 119.1(10) 1_555 1_555 1_555 yes C(29) C(34) H(32) 120.5(10) 1_555 1_555 1_555 no C(33) C(34) H(32) 120.4(10) 1_555 1_555 1_555 no O(5) C(35) C(36) 112(1) 1_555 1_555 1_555 yes O(5) C(35) C(40) 125.2(10) 1_555 1_555 1_555 yes C(36) C(35) C(40) 121(1) 1_555 1_555 1_555 yes C(35) C(36) C(37) 117(1) 1_555 1_555 1_555 yes C(35) C(36) H(33) 121(1) 1_555 1_555 1_555 no C(37) C(36) H(33) 121(1) 1_555 1_555 1_555 no C(36) C(37) C(38) 119(1) 1_555 1_555 1_555 yes C(36) C(37) H(34) 120(2) 1_555 1_555 1_555 no C(38) C(37) H(34) 120(1) 1_555 1_555 1_555 no C(37) C(38) C(39) 120(1) 1_555 1_555 1_555 yes C(37) C(38) H(35) 119(1) 1_555 1_555 1_555 no C(39) C(38) H(35) 119(1) 1_555 1_555 1_555 no C(38) C(39) C(40) 118(1) 1_555 1_555 1_555 yes C(38) C(39) H(36) 120(1) 1_555 1_555 1_555 no C(40) C(39) H(36) 120(1) 1_555 1_555 1_555 no C(35) C(40) C(39) 121(1) 1_555 1_555 1_555 yes C(35) C(40) H(37) 119(1) 1_555 1_555 1_555 no C(39) C(40) H(37) 119(1) 1_555 1_555 1_555 no N(1) C(41) C(42) 178(1) 1_555 1_555 1_555 yes C(41) C(42) H(38) 109(1) 1_555 1_555 1_555 no C(41) C(42) H(39) 109(1) 1_555 1_555 1_555 no C(41) C(42) H(40) 109(1) 1_555 1_555 1_555 no H(38) C(42) H(39) 109(1) 1_555 1_555 1_555 no H(38) C(42) H(40) 109(2) 1_555 1_555 1_555 no H(39) C(42) H(40) 109(1) 1_555 1_555 1_555 no O(6) C(43) C(44) 146(1) 1_555 1_555 1_555 yes O(6) C(43) H(41) 99(2) 1_555 1_555 1_555 no O(6) C(43) H(42) 100(2) 1_555 1_555 1_555 no C(44) C(43) H(41) 99(2) 1_555 1_555 1_555 no C(44) C(43) H(42) 99(2) 1_555 1_555 1_555 no H(41) C(43) H(42) 109(1) 1_555 1_555 1_555 no C(43) C(44) H(43) 109(1) 1_555 1_555 1_555 no C(43) C(44) H(44) 109(4) 1_555 1_555 1_555 no C(43) C(44) H(45) 109(1) 1_555 1_555 1_555 no H(43) C(44) H(44) 109(1) 1_555 1_555 1_555 no H(43) C(44) H(45) 109(5) 1_555 1_555 1_555 no H(44) C(44) H(45) 109(2) 1_555 1_555 1_555 no O(6) C(45) C(46) 114(2) 1_555 1_555 1_555 yes O(6) C(45) H(46) 107(3) 1_555 1_555 1_555 no O(6) C(45) H(47) 108(4) 1_555 1_555 1_555 no C(46) C(45) H(46) 107(4) 1_555 1_555 1_555 no C(46) C(45) H(47) 108(4) 1_555 1_555 1_555 no H(46) C(45) H(47) 110(3) 1_555 1_555 1_555 no C(45) C(46) H(48) 109(3) 1_555 1_555 1_555 no C(45) C(46) H(49) 109(3) 1_555 1_555 1_555 no C(45) C(46) H(50) 109(2) 1_555 1_555 1_555 no H(48) C(46) H(49) 109(2) 1_555 1_555 1_555 no H(48) C(46) H(50) 109(2) 1_555 1_555 1_555 no H(49) C(46) H(50) 109(3) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru(1) P(1) C(10) C(9) -78.4(7) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(11) C(12) -16.3(9) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(11) C(16) 165.1(7) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(17) C(18) -99.2(9) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(17) C(22) 79.7(8) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(3) C(23) 168.4(7) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(4) C(29) -114.8(9) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(5) C(35) 48.1(8) 1_555 1_555 1_555 1_555 yes Ru(1) N(1) C(41) C(42) -93(46) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -61.8(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 123.7(10) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 63.8(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(8) O(1) -98.7(10) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(8) O(2) 77.4(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 65.5(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(8) -107.5(8) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -63.3(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 59.5(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -125.9(9) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -59.9(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 120(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 62.5(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -60.6(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -65.9(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(8) 107.2(8) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 60.2(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -119(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(3) 66.9(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(4) -50.7(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(5) -178.6(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) N(1) C(41) -158(14) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -154.9(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 89.4(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(8) -32.2(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 33.9(8) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 151.5(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -87.2(10) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -69(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 47(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -159.7(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -40.8(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 80(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -95.2(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 147.5(6) 1_555 1_555 1_555 1_555 yes P(1) C(10) C(9) O(2) 38(1) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(12) C(13) -175.3(8) 1_555 1_555 1_555 1_555 yes P(1) C(11) C(16) C(15) 175.6(8) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(18) C(19) 179.8(9) 1_555 1_555 1_555 1_555 yes P(1) C(17) C(22) C(21) -178.3(8) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(10) -71.4(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(11) 165.0(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(17) 48.7(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) N(1) C(41) 109(14) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) -59.2(7) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -174.9(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(8) 63.5(7) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) 128.2(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -114.3(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) 7.1(10) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 71.2(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -171.9(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 12.9(9) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) 131.8(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(7) -106(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 9(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) -107.4(8) 1_555 1_555 1_555 1_555 yes P(2) O(3) C(23) C(24) -88(1) 1_555 1_555 1_555 1_555 yes P(2) O(3) C(23) C(28) 95(1) 1_555 1_555 1_555 1_555 yes P(2) O(4) C(29) C(30) 122.5(10) 1_555 1_555 1_555 1_555 yes P(2) O(4) C(29) C(34) -61(1) 1_555 1_555 1_555 1_555 yes P(2) O(5) C(35) C(36) -153.1(8) 1_555 1_555 1_555 1_555 yes P(2) O(5) C(35) C(40) 32(1) 1_555 1_555 1_555 1_555 yes O(1) C(8) O(2) C(9) 39(1) 1_555 1_555 1_555 1_555 yes O(1) C(8) C(1) C(2) -12(1) 1_555 1_555 1_555 1_555 yes O(1) C(8) C(1) C(5) 175.9(9) 1_555 1_555 1_555 1_555 yes O(2) C(8) C(1) C(2) 163.9(8) 1_555 1_555 1_555 1_555 yes O(2) C(8) C(1) C(5) -8(1) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) N(1) 156.6(4) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(1) -32.4(5) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(2) -64.3(4) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(3) -99.0(4) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(4) -107.1(5) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(5) -39.0(7) 1_555 1_555 1_555 1_555 yes O(3) P(2) O(4) C(29) 122.1(10) 1_555 1_555 1_555 1_555 yes O(3) P(2) O(5) C(35) 169.8(8) 1_555 1_555 1_555 1_555 yes O(3) C(23) C(24) C(25) -175.7(10) 1_555 1_555 1_555 1_555 yes O(3) C(23) C(28) C(27) 175(1) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) N(1) 39.1(5) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(1) -150.0(5) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(2) 178.1(5) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(3) 143.4(5) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(4) 135.4(6) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(5) -156.6(8) 1_555 1_555 1_555 1_555 yes O(4) P(2) O(3) C(23) -64.4(9) 1_555 1_555 1_555 1_555 yes O(4) P(2) O(5) C(35) -86.5(8) 1_555 1_555 1_555 1_555 yes O(4) C(29) C(30) C(31) 176(1) 1_555 1_555 1_555 1_555 yes O(4) C(29) C(34) C(33) -178(1) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) N(1) -88.9(4) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(1) 82.1(5) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(2) 50.2(4) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(3) 15.5(4) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(4) 7.4(6) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(5) 75.5(8) 1_555 1_555 1_555 1_555 yes O(5) P(2) O(3) C(23) 40.8(9) 1_555 1_555 1_555 1_555 yes O(5) P(2) O(4) C(29) 20(1) 1_555 1_555 1_555 1_555 yes O(5) C(35) C(36) C(37) -175(1) 1_555 1_555 1_555 1_555 yes O(5) C(35) C(40) C(39) 177(1) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(10) -162.5(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(11) 73.9(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(17) -42.4(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(2) 100.1(9) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(5) -15(1) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(8) -137.3(8) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(1) -138.2(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(3) -20.7(9) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(6) 100(1) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(2) 166.2(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(4) -76.8(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(3) 108.6(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(5) -132.6(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(7) -10(1) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(1) 172.3(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(4) 55.1(7) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(10) 42.9(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(11) -80.7(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(17) 163.0(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) N(1) C(41) -51(15) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 117.5(9) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -121(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -37.9(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 79.1(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -80.6(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 38.3(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 160(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -117.2(9) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -117.5(9) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -79.8(7) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -38.6(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -3(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 38.5(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 80.4(7) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 117.2(9) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) 0(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 179(1) 1_555 1_555 1_555 1_555 yes C(1) C(8) O(2) C(9) -136.9(7) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(10) 22.7(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(11) -100.9(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(17) 142.7(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) N(1) C(41) 15(15) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -115.7(10) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(8) 122.6(9) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 117.0(9) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -37.4(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 81.5(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -156(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -78.8(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 36.9(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 79.2(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 115.7(10) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) -2(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -117.0(9) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -81.0(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 2(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -177(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(10) 71.0(9) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(11) -52.6(8) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(17) -169.0(9) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) N(1) C(41) 2(14) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -78.9(7) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(8) 159.5(8) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 121(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 118.9(9) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -119(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -36.9(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 37.7(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 78.9(7) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 3(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(8) -169.4(8) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -118.9(9) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(10) 104.1(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(11) -19.5(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(17) -135.8(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) N(1) C(41) -33(14) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -36.6(6) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(8) -158.2(8) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 159(1) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 36.0(6) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 170.8(9) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(8) 171.0(8) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(10) 81.2(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(11) -42.4(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(17) -158.7(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) N(1) C(41) -62(14) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(8) -121.6(9) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -159(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 121(1) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) -170.9(9) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(8) 16(1) 1_555 1_555 1_555 1_555 yes C(8) O(2) C(9) C(10) 64.2(10) 1_555 1_555 1_555 1_555 yes C(9) C(10) P(1) C(11) 50.8(8) 1_555 1_555 1_555 1_555 yes C(9) C(10) P(1) C(17) 153.1(7) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(11) C(12) -144.6(8) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(11) C(16) 36.8(9) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(17) C(18) 27.4(9) 1_555 1_555 1_555 1_555 yes C(10) P(1) C(17) C(22) -153.7(8) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(18) 135.1(9) 1_555 1_555 1_555 1_555 yes C(11) P(1) C(17) C(22) -46.0(9) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) -2(1) 1_555 1_555 1_555 1_555 yes C(11) C(16) C(15) C(14) 1(1) 1_555 1_555 1_555 1_555 yes C(12) C(11) P(1) C(17) 110.5(9) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(16) C(15) -3(1) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 0(1) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(16) 3(1) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 0(1) 1_555 1_555 1_555 1_555 yes C(16) C(11) P(1) C(17) -68.1(8) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -2(1) 1_555 1_555 1_555 1_555 yes C(17) C(22) C(21) C(20) 0(1) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(22) C(21) 0(1) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 2(2) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(17) C(22) 0(1) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) -1(2) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) 0(1) 1_555 1_555 1_555 1_555 yes C(23) C(28) C(27) C(26) 0(2) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(28) C(27) 0(2) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) 0(2) 1_555 1_555 1_555 1_555 yes C(25) C(24) C(23) C(28) 0(1) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) 0(2) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) 0(1) 1_555 1_555 1_555 1_555 yes C(29) C(34) C(33) C(32) 2(1) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(34) C(33) -1(1) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) 0(1) 1_555 1_555 1_555 1_555 yes C(31) C(30) C(29) C(34) 0(1) 1_555 1_555 1_555 1_555 yes C(31) C(32) C(33) C(34) -1(1) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(38) 0(2) 1_555 1_555 1_555 1_555 yes C(35) C(40) C(39) C(38) -3(2) 1_555 1_555 1_555 1_555 yes C(36) C(35) C(40) C(39) 2(2) 1_555 1_555 1_555 1_555 yes C(36) C(37) C(38) C(39) 0(2) 1_555 1_555 1_555 1_555 yes C(37) C(36) C(35) C(40) 0(1) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(39) C(40) 2(2) 1_555 1_555 1_555 1_555 yes C(43) O(6) C(45) C(46) 30(5) 1_555 1_555 1_555 1_555 yes C(44) C(43) O(6) C(45) -155(4) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #===END data_[(2-Me-4-Ph-2C5H2COOC2H4PPh2)Ru(AN)(PPh3)](PF6) complex 2f-1 + CH2Cl2 _database_code_CSD 147980 #------------------------------------------------------------------------------ _audit_creation_date 'Thu Aug 3 04:30:27 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1045.77 _chemical_formula_analytical ? _chemical_formula_sum 'C48 H44 Cl2 F6 N O2 P3 Ru ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 18.711(2) _cell_length_b 22.989(2) _cell_length_c 10.938(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4704.9(7) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 15.4 _cell_measurement_theta_max 18.9 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.400 _exptl_crystal_density_diffrn 1.476 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2128.00 _exptl_absorpt_coefficient_mu 0.612 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.965 _exptl_absorpt_correction_T_max 0.998 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.72 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 -4 2 -1 4 -2 1 4 -2 _diffrn_reflns_number 5962 _reflns_number_total 5962 _reflns_number_gt 4099 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.125 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.03008 _diffrn_orient_matrix_UB_12 -0.03099 _diffrn_orient_matrix_UB_13 -0.03833 _diffrn_orient_matrix_UB_21 0.03558 _diffrn_orient_matrix_UB_22 -0.03007 _diffrn_orient_matrix_UB_23 0.02567 _diffrn_orient_matrix_UB_31 -0.02618 _diffrn_orient_matrix_UB_32 -0.00527 _diffrn_orient_matrix_UB_33 0.07893 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.45238(4) 0.55303(3) 0.18956(6) 0.0279(1) Uani 1.00 d . . . Cl(1) Cl 0.0371(3) 0.7141(2) 0.2798(5) 0.122(2) Uani 1.00 d . . . Cl(2) Cl 0.1499(2) 0.6593(2) 0.1409(5) 0.117(2) Uani 1.00 d . . . P(1) P 0.5571(1) 0.49542(10) 0.2074(2) 0.0380(6) Uani 1.00 d . . . P(2) P 0.4978(1) 0.6306(1) 0.0692(2) 0.0302(5) Uani 1.00 d . . . P(3) P -0.1944(3) 0.7249(2) 0.5770(4) 0.080(1) Uani 1.00 d . . . F(1) F -0.1640(8) 0.6801(6) 0.483(1) 0.188(6) Uani 1.00 d . . . F(2) F -0.2266(8) 0.7562(6) 0.464(1) 0.172(6) Uani 1.00 d . . . F(3) F -0.2265(6) 0.7692(5) 0.668(1) 0.136(4) Uani 1.00 d . . . F(4) F -0.176(1) 0.6883(8) 0.682(1) 0.33(1) Uani 1.00 d . . . F(5) F -0.1261(6) 0.7562(8) 0.576(2) 0.233(8) Uani 1.00 d . . . F(6) F -0.2737(6) 0.6942(7) 0.573(1) 0.159(5) Uani 1.00 d . . . O(1) O 0.4344(4) 0.4456(4) -0.0824(7) 0.063(2) Uani 1.00 d . . . O(2) O 0.4584(5) 0.4021(3) 0.0990(8) 0.062(2) Uani 1.00 d . . . N(1) N 0.4811(4) 0.6009(3) 0.3384(7) 0.033(2) Uani 1.00 d . . . C(1) C 0.3890(6) 0.4837(4) 0.1062(9) 0.041(2) Uani 1.00 d . . . C(2) C 0.3560(5) 0.5369(4) 0.0703(9) 0.040(2) Uani 1.00 d . . . C(3) C 0.3323(4) 0.5652(4) 0.1784(9) 0.033(2) Uani 1.00 d . . . C(4) C 0.3482(5) 0.5286(4) 0.2809(8) 0.032(2) Uani 1.00 d . . . C(5) C 0.3832(5) 0.4788(4) 0.2385(9) 0.035(2) Uani 1.00 d . . . C(6) C 0.3363(6) 0.5551(6) -0.0581(9) 0.048(3) Uani 1.00 d . . . C(7) C 0.3274(5) 0.5410(5) 0.4091(8) 0.039(2) Uani 1.00 d . . . C(8) C 0.2952(7) 0.5935(5) 0.438(1) 0.054(3) Uani 1.00 d . . . C(9) C 0.2745(8) 0.6051(6) 0.559(1) 0.063(4) Uani 1.00 d . . . C(10) C 0.2872(6) 0.5651(6) 0.6490(9) 0.055(3) Uani 1.00 d . . . C(11) C 0.3181(6) 0.5132(6) 0.6214(10) 0.056(3) Uani 1.00 d . . . C(12) C 0.3379(5) 0.4995(5) 0.5011(9) 0.045(3) Uani 1.00 d . . . C(13) C 0.4279(6) 0.4422(5) 0.030(1) 0.050(2) Uani 1.00 d . . . C(14) C 0.5318(7) 0.3887(6) 0.070(1) 0.074(4) Uani 1.00 d . . . C(15) C 0.5775(6) 0.4442(6) 0.081(1) 0.066(3) Uani 1.00 d . . . C(16) C 0.5575(5) 0.4495(4) 0.3433(10) 0.046(2) Uani 1.00 d . . . C(17) C 0.5152(6) 0.4626(5) 0.445(1) 0.052(3) Uani 1.00 d . . . C(18) C 0.5150(7) 0.4282(6) 0.548(1) 0.070(4) Uani 1.00 d . . . C(19) C 0.5614(8) 0.3801(7) 0.552(2) 0.085(4) Uani 1.00 d . . . C(20) C 0.6029(9) 0.3666(5) 0.452(2) 0.083(5) Uani 1.00 d . . . C(21) C 0.6022(7) 0.4009(4) 0.351(1) 0.066(4) Uani 1.00 d . . . C(22) C 0.6441(5) 0.5309(4) 0.228(1) 0.041(2) Uani 1.00 d . . . C(23) C 0.6875(6) 0.5441(6) 0.123(1) 0.060(3) Uani 1.00 d . . . C(24) C 0.7509(7) 0.5730(7) 0.144(2) 0.080(4) Uani 1.00 d . . . C(25) C 0.7728(6) 0.5866(7) 0.259(2) 0.077(4) Uani 1.00 d . . . C(26) C 0.7332(7) 0.5762(6) 0.359(1) 0.065(3) Uani 1.00 d . . . C(27) C 0.6674(5) 0.5465(4) 0.3439(10) 0.045(2) Uani 1.00 d . . . C(28) C 0.5581(6) 0.6127(5) -0.0555(9) 0.045(2) Uani 1.00 d . . . C(29) C 0.6162(6) 0.6465(6) -0.086(1) 0.059(3) Uani 1.00 d . . . C(30) C 0.6629(7) 0.6309(7) -0.182(1) 0.078(4) Uani 1.00 d . . . C(31) C 0.6507(8) 0.5799(8) -0.245(1) 0.080(4) Uani 1.00 d . . . C(32) C 0.5918(8) 0.5468(7) -0.218(1) 0.079(4) Uani 1.00 d . . . C(33) C 0.5442(6) 0.5626(5) -0.1230(10) 0.052(3) Uani 1.00 d . . . C(34) C 0.4263(5) 0.6701(4) -0.0073(9) 0.037(2) Uani 1.00 d . . . C(35) C 0.3711(5) 0.6940(4) 0.064(1) 0.043(3) Uani 1.00 d . . . C(36) C 0.3159(6) 0.7232(5) 0.008(1) 0.052(3) Uani 1.00 d . . . C(37) C 0.3131(7) 0.7304(6) -0.120(1) 0.065(3) Uani 1.00 d . . . C(38) C 0.3697(7) 0.7072(5) -0.189(1) 0.059(3) Uani 1.00 d . . . C(39) C 0.4245(6) 0.6784(5) -0.1337(9) 0.047(3) Uani 1.00 d . . . C(40) C 0.5440(6) 0.6903(4) 0.1455(8) 0.037(2) Uani 1.00 d . . . C(41) C 0.5263(6) 0.7478(4) 0.128(1) 0.053(3) Uani 1.00 d . . . C(42) C 0.5623(6) 0.7926(4) 0.183(2) 0.073(4) Uani 1.00 d . . . C(43) C 0.6170(6) 0.7806(5) 0.266(1) 0.062(3) Uani 1.00 d . . . C(44) C 0.6379(6) 0.7232(5) 0.2822(10) 0.050(3) Uani 1.00 d . . . C(45) C 0.6018(5) 0.6787(4) 0.2238(10) 0.042(2) Uani 1.00 d . . . C(46) C 0.4920(6) 0.6286(5) 0.4221(10) 0.048(3) Uani 1.00 d . . . C(47) C 0.5058(10) 0.6646(7) 0.531(1) 0.092(5) Uani 1.00 d . . . C(48) C 0.1179(8) 0.6779(7) 0.284(2) 0.092(4) Uani 1.00 d . . . H(1) H 0.3096 0.6021 0.1821 0.0391 Uiso 1.00 calc . . . H(2) H 0.4001 0.4475 0.2872 0.0417 Uiso 1.00 calc . . . H(3) H 0.3031 0.5281 -0.0913 0.0580 Uiso 1.00 calc . . . H(4) H 0.3781 0.5560 -0.1075 0.0580 Uiso 1.00 calc . . . H(5) H 0.3153 0.5927 -0.0563 0.0580 Uiso 1.00 calc . . . H(6) H 0.2870 0.6216 0.3754 0.0645 Uiso 1.00 calc . . . H(7) H 0.2517 0.6408 0.5790 0.0762 Uiso 1.00 calc . . . H(8) H 0.2744 0.5736 0.7311 0.0659 Uiso 1.00 calc . . . H(9) H 0.3265 0.4858 0.6847 0.0675 Uiso 1.00 calc . . . H(10) H 0.3580 0.4626 0.4824 0.0538 Uiso 1.00 calc . . . H(11) H 0.5345 0.3743 -0.0117 0.0883 Uiso 1.00 calc . . . H(12) H 0.5492 0.3600 0.1246 0.0883 Uiso 1.00 calc . . . H(13) H 0.6258 0.4322 0.0905 0.0793 Uiso 1.00 calc . . . H(14) H 0.5726 0.4651 0.0065 0.0793 Uiso 1.00 calc . . . H(15) H 0.4858 0.4963 0.4430 0.0627 Uiso 1.00 calc . . . H(16) H 0.4843 0.4367 0.6149 0.0843 Uiso 1.00 calc . . . H(17) H 0.5643 0.3570 0.6239 0.1016 Uiso 1.00 calc . . . H(18) H 0.6322 0.3328 0.4529 0.0998 Uiso 1.00 calc . . . H(19) H 0.6328 0.3918 0.2842 0.0796 Uiso 1.00 calc . . . H(20) H 0.6731 0.5333 0.0427 0.0722 Uiso 1.00 calc . . . H(21) H 0.7800 0.5837 0.0759 0.0961 Uiso 1.00 calc . . . H(22) H 0.8183 0.6044 0.2685 0.0923 Uiso 1.00 calc . . . H(23) H 0.7489 0.5884 0.4377 0.0786 Uiso 1.00 calc . . . H(24) H 0.6392 0.5371 0.4133 0.0541 Uiso 1.00 calc . . . H(25) H 0.6252 0.6811 -0.0406 0.0711 Uiso 1.00 calc . . . H(26) H 0.7021 0.6552 -0.2029 0.0933 Uiso 1.00 calc . . . H(27) H 0.6832 0.5677 -0.3064 0.0965 Uiso 1.00 calc . . . H(28) H 0.5828 0.5126 -0.2644 0.0948 Uiso 1.00 calc . . . H(29) H 0.5035 0.5394 -0.1056 0.0624 Uiso 1.00 calc . . . H(30) H 0.3718 0.6901 0.1509 0.0518 Uiso 1.00 calc . . . H(31) H 0.2785 0.7388 0.0562 0.0625 Uiso 1.00 calc . . . H(32) H 0.2746 0.7503 -0.1581 0.0774 Uiso 1.00 calc . . . H(33) H 0.3697 0.7116 -0.2752 0.0714 Uiso 1.00 calc . . . H(34) H 0.4623 0.6635 -0.1825 0.0568 Uiso 1.00 calc . . . H(35) H 0.4874 0.7569 0.0755 0.0640 Uiso 1.00 calc . . . H(36) H 0.5503 0.8317 0.1640 0.0875 Uiso 1.00 calc . . . H(37) H 0.6392 0.8110 0.3109 0.0740 Uiso 1.00 calc . . . H(38) H 0.6774 0.7145 0.3336 0.0595 Uiso 1.00 calc . . . H(39) H 0.6164 0.6395 0.2368 0.0500 Uiso 1.00 calc . . . H(40) H 0.4712 0.6948 0.5353 0.1103 Uiso 1.00 calc . . . H(41) H 0.5522 0.6811 0.5251 0.1103 Uiso 1.00 calc . . . H(42) H 0.5029 0.6411 0.6020 0.1103 Uiso 1.00 calc . . . H(43) H 0.1520 0.7023 0.3233 0.1103 Uiso 1.00 calc . . . H(44) H 0.1120 0.6433 0.3309 0.1103 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) 0.0300(3) 0.0283(3) 0.0254(3) -0.0041(3) -0.0018(3) -0.0023(3) Cl(1) 0.106(3) 0.103(3) 0.158(5) 0.034(3) -0.027(3) -0.059(3) Cl(2) 0.082(3) 0.132(4) 0.138(4) -0.025(3) 0.024(3) -0.045(4) P(1) 0.035(1) 0.031(1) 0.048(1) 0.0026(9) -0.005(1) -0.007(1) P(2) 0.033(1) 0.032(1) 0.026(1) -0.0046(9) 0.0009(9) 0.0005(9) P(3) 0.097(3) 0.060(2) 0.084(2) 0.002(2) 0.008(2) 0.003(2) F(1) 0.21(1) 0.20(1) 0.16(1) 0.10(1) 0.00(1) -0.14(1) F(2) 0.21(1) 0.17(1) 0.14(1) -0.02(1) -0.12(1) 0.079(9) F(3) 0.125(8) 0.141(9) 0.141(9) 0.030(7) 0.037(7) -0.091(8) F(4) 0.53(4) 0.30(2) 0.16(1) 0.20(2) -0.03(2) 0.18(1) F(5) 0.095(8) 0.34(2) 0.26(2) -0.14(1) 0.08(1) -0.19(2) F(6) 0.125(8) 0.23(1) 0.118(9) -0.113(10) 0.009(8) -0.01(1) O(1) 0.073(5) 0.059(5) 0.057(4) -0.007(5) -0.004(4) -0.024(4) O(2) 0.067(5) 0.038(4) 0.082(6) -0.001(4) -0.008(5) -0.003(4) N(1) 0.026(3) 0.041(4) 0.033(4) -0.009(3) -0.004(3) -0.002(3) C(1) 0.048(6) 0.039(4) 0.036(4) -0.021(3) -0.001(4) -0.012(3) C(2) 0.032(4) 0.051(5) 0.037(4) -0.011(4) -0.007(3) -0.004(3) C(3) 0.032(2) 0.031(4) 0.035(4) -0.008(3) -0.006(4) 0.011(3) C(4) 0.031(3) 0.038(4) 0.028(3) -0.008(3) -0.006(3) 0.005(3) C(5) 0.032(5) 0.035(4) 0.038(4) -0.013(3) -0.007(4) -0.003(4) C(6) 0.047(6) 0.067(7) 0.031(4) -0.013(6) -0.007(4) -0.009(5) C(7) 0.031(5) 0.062(5) 0.025(3) -0.015(4) -0.003(3) 0.011(3) C(8) 0.069(8) 0.057(6) 0.035(4) -0.005(5) 0.010(5) 0.019(5) C(9) 0.087(9) 0.062(7) 0.041(5) -0.006(7) 0.024(6) 0.004(5) C(10) 0.053(6) 0.084(7) 0.027(4) -0.021(5) 0.005(4) 0.005(4) C(11) 0.052(7) 0.082(7) 0.035(4) -0.009(6) -0.009(5) 0.026(5) C(12) 0.040(5) 0.056(6) 0.039(4) -0.013(5) -0.009(4) 0.018(4) C(13) 0.049(6) 0.041(5) 0.058(4) -0.006(4) -0.012(4) -0.025(4) C(14) 0.070(6) 0.057(7) 0.094(10) 0.013(5) -0.012(8) -0.034(8) C(15) 0.061(7) 0.059(6) 0.079(8) 0.017(5) 0.010(6) -0.051(6) C(16) 0.042(5) 0.033(4) 0.063(4) -0.012(4) -0.022(4) 0.011(3) C(17) 0.042(5) 0.052(6) 0.063(5) -0.019(5) -0.021(4) 0.006(4) C(18) 0.053(7) 0.079(8) 0.079(8) -0.035(5) -0.031(7) 0.046(7) C(19) 0.070(9) 0.072(8) 0.112(10) -0.033(5) -0.060(7) 0.035(8) C(20) 0.09(1) 0.035(6) 0.12(1) -0.008(7) -0.045(8) 0.025(7) C(21) 0.065(7) 0.028(5) 0.106(9) -0.002(4) -0.036(8) -0.002(5) C(22) 0.035(4) 0.028(4) 0.062(4) 0.002(3) -0.017(4) 0.007(4) C(23) 0.052(6) 0.059(7) 0.069(7) 0.006(5) 0.012(5) -0.011(6) C(24) 0.043(6) 0.09(1) 0.108(9) -0.004(6) 0.022(6) 0.008(9) C(25) 0.029(6) 0.09(1) 0.111(8) -0.009(6) -0.009(6) 0.042(9) C(26) 0.046(6) 0.064(7) 0.087(8) -0.019(5) -0.029(5) 0.013(7) C(27) 0.039(4) 0.036(5) 0.061(5) 0.005(4) -0.010(4) 0.000(5) C(28) 0.045(5) 0.056(5) 0.034(4) 0.005(4) 0.010(3) -0.008(4) C(29) 0.048(6) 0.076(8) 0.054(7) -0.003(5) 0.023(5) 0.007(6) C(30) 0.062(8) 0.108(10) 0.063(8) 0.004(7) 0.041(7) -0.005(7) C(31) 0.074(8) 0.12(1) 0.052(7) 0.020(7) 0.018(7) -0.013(7) C(32) 0.089(9) 0.093(10) 0.055(7) 0.006(7) 0.020(6) -0.041(8) C(33) 0.051(6) 0.057(6) 0.047(5) -0.008(6) -0.004(4) -0.009(4) C(34) 0.038(4) 0.039(5) 0.034(4) -0.001(3) -0.010(3) 0.002(4) C(35) 0.035(5) 0.039(5) 0.055(6) -0.007(4) 0.003(4) -0.001(4) C(36) 0.049(6) 0.038(5) 0.069(5) 0.000(5) -0.009(6) 0.012(5) C(37) 0.060(7) 0.064(8) 0.070(5) -0.018(6) -0.029(5) 0.019(6) C(38) 0.073(7) 0.054(6) 0.051(6) -0.011(5) -0.032(5) 0.017(6) C(39) 0.053(6) 0.054(6) 0.035(4) -0.011(5) -0.003(4) 0.002(5) C(40) 0.043(5) 0.033(3) 0.035(4) -0.004(3) -0.004(4) -0.007(3) C(41) 0.053(6) 0.035(4) 0.072(8) 0.007(4) -0.021(6) -0.011(5) C(42) 0.055(7) 0.032(5) 0.13(1) -0.002(5) -0.047(7) -0.007(7) C(43) 0.052(6) 0.051(5) 0.082(8) -0.015(5) -0.016(5) -0.031(6) C(44) 0.045(6) 0.056(5) 0.049(6) -0.008(4) -0.012(5) -0.015(5) C(45) 0.038(5) 0.036(4) 0.051(6) 0.005(4) -0.004(4) 0.001(4) C(46) 0.054(7) 0.052(6) 0.038(5) -0.005(5) -0.006(5) -0.009(4) C(47) 0.14(1) 0.09(1) 0.052(8) -0.01(1) -0.029(9) -0.041(7) C(48) 0.080(7) 0.09(1) 0.103(7) -0.015(6) -0.011(8) 0.044(8) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00221|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack -0.01(8) _refine_ls_number_reflns 4099 _refine_ls_number_parameters 569 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0610 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0819 _refine_ls_wR_factor_gt 0.0819 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.156 _refine_ls_shift/su_max 0.0180 _refine_ls_shift/su_mean 0.0020 _refine_diff_density_min -0.61 _refine_diff_density_max 1.32 #------------------------------------------------------------------------------ _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) 2.373(3) 1_555 1_555 yes Ru(1) P(2) 2.374(3) 1_555 1_555 yes Ru(1) N(1) 2.037(8) 1_555 1_555 yes Ru(1) C(1) 2.186(10) 1_555 1_555 yes Ru(1) C(2) 2.26(1) 1_555 1_555 yes Ru(1) C(3) 2.268(9) 1_555 1_555 yes Ru(1) C(4) 2.262(10) 1_555 1_555 yes Ru(1) C(5) 2.208(10) 1_555 1_555 yes Cl(1) C(48) 1.73(2) 1_555 1_555 yes Cl(2) C(48) 1.74(2) 1_555 1_555 yes P(1) C(15) 1.86(1) 1_555 1_555 yes P(1) C(16) 1.82(1) 1_555 1_555 yes P(1) C(22) 1.84(1) 1_555 1_555 yes P(2) C(28) 1.82(1) 1_555 1_555 yes P(2) C(34) 1.82(1) 1_555 1_555 yes P(2) C(40) 1.824(10) 1_555 1_555 yes P(3) F(1) 1.563(10) 1_555 1_555 yes P(3) F(2) 1.55(1) 1_555 1_555 yes P(3) F(3) 1.54(1) 1_555 1_555 yes P(3) F(4) 1.464(10) 1_555 1_555 yes P(3) F(5) 1.47(1) 1_555 1_555 yes P(3) F(6) 1.64(1) 1_555 1_555 yes O(1) C(13) 1.24(1) 1_555 1_555 yes O(2) C(13) 1.32(1) 1_555 1_555 yes O(2) C(14) 1.44(2) 1_555 1_555 yes N(1) C(46) 1.13(1) 1_555 1_555 yes C(1) C(2) 1.43(2) 1_555 1_555 yes C(1) C(5) 1.46(1) 1_555 1_555 yes C(1) C(13) 1.46(2) 1_555 1_555 yes C(2) C(3) 1.42(1) 1_555 1_555 yes C(2) C(6) 1.51(1) 1_555 1_555 yes C(3) C(4) 1.43(1) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.40(1) 1_555 1_555 yes C(4) C(7) 1.48(1) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.950 1_555 1_555 no C(6) H(5) 0.950 1_555 1_555 no C(7) C(8) 1.39(2) 1_555 1_555 yes C(7) C(12) 1.40(1) 1_555 1_555 yes C(8) C(9) 1.41(2) 1_555 1_555 yes C(8) H(6) 0.950 1_555 1_555 no C(9) C(10) 1.36(2) 1_555 1_555 yes C(9) H(7) 0.950 1_555 1_555 no C(10) C(11) 1.36(2) 1_555 1_555 yes C(10) H(8) 0.950 1_555 1_555 no C(11) C(12) 1.40(2) 1_555 1_555 yes C(11) H(9) 0.950 1_555 1_555 no C(12) H(10) 0.950 1_555 1_555 no C(14) C(15) 1.54(2) 1_555 1_555 yes C(14) H(11) 0.950 1_555 1_555 no C(14) H(12) 0.950 1_555 1_555 no C(15) H(13) 0.950 1_555 1_555 no C(15) H(14) 0.950 1_555 1_555 no C(16) C(17) 1.40(2) 1_555 1_555 yes C(16) C(21) 1.40(2) 1_555 1_555 yes C(17) C(18) 1.38(2) 1_555 1_555 yes C(17) H(15) 0.950 1_555 1_555 no C(18) C(19) 1.41(2) 1_555 1_555 yes C(18) H(16) 0.950 1_555 1_555 no C(19) C(20) 1.38(3) 1_555 1_555 yes C(19) H(17) 0.950 1_555 1_555 no C(20) C(21) 1.35(2) 1_555 1_555 yes C(20) H(18) 0.950 1_555 1_555 no C(21) H(19) 0.950 1_555 1_555 no C(22) C(23) 1.44(2) 1_555 1_555 yes C(22) C(27) 1.39(2) 1_555 1_555 yes C(23) C(24) 1.38(2) 1_555 1_555 yes C(23) H(20) 0.950 1_555 1_555 no C(24) C(25) 1.36(2) 1_555 1_555 yes C(24) H(21) 0.950 1_555 1_555 no C(25) C(26) 1.35(2) 1_555 1_555 yes C(25) H(22) 0.950 1_555 1_555 no C(26) C(27) 1.42(2) 1_555 1_555 yes C(26) H(23) 0.950 1_555 1_555 no C(27) H(24) 0.950 1_555 1_555 no C(28) C(29) 1.38(2) 1_555 1_555 yes C(28) C(33) 1.39(2) 1_555 1_555 yes C(29) C(30) 1.41(2) 1_555 1_555 yes C(29) H(25) 0.950 1_555 1_555 no C(30) C(31) 1.38(2) 1_555 1_555 yes C(30) H(26) 0.950 1_555 1_555 no C(31) C(32) 1.37(2) 1_555 1_555 yes C(31) H(27) 0.950 1_555 1_555 no C(32) C(33) 1.42(2) 1_555 1_555 yes C(32) H(28) 0.950 1_555 1_555 no C(33) H(29) 0.950 1_555 1_555 no C(34) C(35) 1.41(1) 1_555 1_555 yes C(34) C(39) 1.40(1) 1_555 1_555 yes C(35) C(36) 1.38(2) 1_555 1_555 yes C(35) H(30) 0.950 1_555 1_555 no C(36) C(37) 1.41(2) 1_555 1_555 yes C(36) H(31) 0.950 1_555 1_555 no C(37) C(38) 1.40(2) 1_555 1_555 yes C(37) H(32) 0.950 1_555 1_555 no C(38) C(39) 1.36(2) 1_555 1_555 yes C(38) H(33) 0.950 1_555 1_555 no C(39) H(34) 0.950 1_555 1_555 no C(40) C(41) 1.38(1) 1_555 1_555 yes C(40) C(45) 1.41(1) 1_555 1_555 yes C(41) C(42) 1.37(2) 1_555 1_555 yes C(41) H(35) 0.950 1_555 1_555 no C(42) C(43) 1.40(2) 1_555 1_555 yes C(42) H(36) 0.950 1_555 1_555 no C(43) C(44) 1.39(2) 1_555 1_555 yes C(43) H(37) 0.950 1_555 1_555 no C(44) C(45) 1.38(1) 1_555 1_555 yes C(44) H(38) 0.950 1_555 1_555 no C(45) H(39) 0.950 1_555 1_555 no C(46) C(47) 1.47(2) 1_555 1_555 yes C(47) H(40) 0.950 1_555 1_555 no C(47) H(41) 0.950 1_555 1_555 no C(47) H(42) 0.950 1_555 1_555 no C(48) H(43) 0.950 1_555 1_555 no C(48) H(44) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Ru(1) P(2) 99.74(10) 1_555 1_555 1_555 yes P(1) Ru(1) N(1) 91.0(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 94.3(3) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 128.0(3) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 153.0(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 122.5(3) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 91.9(3) 1_555 1_555 1_555 yes P(2) Ru(1) N(1) 86.7(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 120.7(3) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 95.1(3) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 103.4(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 137.8(3) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 157.7(3) 1_555 1_555 1_555 yes N(1) Ru(1) C(1) 150.5(4) 1_555 1_555 1_555 yes N(1) Ru(1) C(2) 139.6(4) 1_555 1_555 1_555 yes N(1) Ru(1) C(3) 103.8(3) 1_555 1_555 1_555 yes N(1) Ru(1) C(4) 90.5(3) 1_555 1_555 1_555 yes N(1) Ru(1) C(5) 112.2(3) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.4(4) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 62.0(4) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 62.3(4) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.7(4) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 36.6(4) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 61.7(4) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.9(4) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 36.9(3) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 61.8(3) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 36.4(4) 1_555 1_555 1_555 yes Ru(1) P(1) C(15) 117.6(5) 1_555 1_555 1_555 yes Ru(1) P(1) C(16) 113.1(4) 1_555 1_555 1_555 yes Ru(1) P(1) C(22) 119.6(3) 1_555 1_555 1_555 yes C(15) P(1) C(16) 103.8(6) 1_555 1_555 1_555 yes C(15) P(1) C(22) 101.0(6) 1_555 1_555 1_555 yes C(16) P(1) C(22) 99.0(5) 1_555 1_555 1_555 yes Ru(1) P(2) C(28) 117.9(4) 1_555 1_555 1_555 yes Ru(1) P(2) C(34) 111.5(4) 1_555 1_555 1_555 yes Ru(1) P(2) C(40) 118.8(3) 1_555 1_555 1_555 yes C(28) P(2) C(34) 102.9(5) 1_555 1_555 1_555 yes C(28) P(2) C(40) 102.7(5) 1_555 1_555 1_555 yes C(34) P(2) C(40) 100.5(5) 1_555 1_555 1_555 yes F(1) P(3) F(2) 85.6(9) 1_555 1_555 1_555 yes F(1) P(3) F(3) 178.3(9) 1_555 1_555 1_555 yes F(1) P(3) F(4) 92(1) 1_555 1_555 1_555 yes F(1) P(3) F(5) 90.0(9) 1_555 1_555 1_555 yes F(1) P(3) F(6) 91.6(9) 1_555 1_555 1_555 yes F(2) P(3) F(3) 93.1(9) 1_555 1_555 1_555 yes F(2) P(3) F(4) 169(1) 1_555 1_555 1_555 yes F(2) P(3) F(5) 95(1) 1_555 1_555 1_555 yes F(2) P(3) F(6) 80.1(8) 1_555 1_555 1_555 yes F(3) P(3) F(4) 88(1) 1_555 1_555 1_555 yes F(3) P(3) F(5) 91.2(8) 1_555 1_555 1_555 yes F(3) P(3) F(6) 87.1(8) 1_555 1_555 1_555 yes F(4) P(3) F(5) 94(1) 1_555 1_555 1_555 yes F(4) P(3) F(6) 89(1) 1_555 1_555 1_555 yes F(5) P(3) F(6) 175(1) 1_555 1_555 1_555 yes C(13) O(2) C(14) 115(1) 1_555 1_555 1_555 yes Ru(1) N(1) C(46) 174.9(9) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 74.0(6) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 71.5(6) 1_555 1_555 1_555 yes Ru(1) C(1) C(13) 116.3(8) 1_555 1_555 1_555 yes C(2) C(1) C(5) 107(1) 1_555 1_555 1_555 yes C(2) C(1) C(13) 128(1) 1_555 1_555 1_555 yes C(5) C(1) C(13) 123(1) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 68.6(6) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 72.2(5) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 133.4(8) 1_555 1_555 1_555 yes C(1) C(2) C(3) 107.4(9) 1_555 1_555 1_555 yes C(1) C(2) C(6) 126(1) 1_555 1_555 1_555 yes C(3) C(2) C(6) 124.8(10) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 71.2(6) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 71.3(5) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 123.3(7) 1_555 1_555 1_555 no C(2) C(3) C(4) 108.5(8) 1_555 1_555 1_555 yes C(2) C(3) H(1) 125.7(10) 1_555 1_555 1_555 no C(4) C(3) H(1) 125(1) 1_555 1_555 1_555 no Ru(1) C(4) C(3) 71.8(5) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 69.7(6) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 126.6(7) 1_555 1_555 1_555 yes C(3) C(4) C(5) 108.6(9) 1_555 1_555 1_555 yes C(3) C(4) C(7) 125.0(9) 1_555 1_555 1_555 yes C(5) C(4) C(7) 126.4(9) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 69.8(6) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 73.9(6) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 121.8(7) 1_555 1_555 1_555 no C(1) C(5) C(4) 107.6(10) 1_555 1_555 1_555 yes C(1) C(5) H(2) 126(1) 1_555 1_555 1_555 no C(4) C(5) H(2) 126(1) 1_555 1_555 1_555 no C(2) C(6) H(3) 109(1) 1_555 1_555 1_555 no C(2) C(6) H(4) 109(1) 1_555 1_555 1_555 no C(2) C(6) H(5) 109.5(10) 1_555 1_555 1_555 no H(3) C(6) H(4) 109(1) 1_555 1_555 1_555 no H(3) C(6) H(5) 109(1) 1_555 1_555 1_555 no H(4) C(6) H(5) 109(1) 1_555 1_555 1_555 no C(4) C(7) C(8) 119.5(9) 1_555 1_555 1_555 yes C(4) C(7) C(12) 120(1) 1_555 1_555 1_555 yes C(8) C(7) C(12) 119.6(10) 1_555 1_555 1_555 yes C(7) C(8) C(9) 119(1) 1_555 1_555 1_555 yes C(7) C(8) H(6) 120(1) 1_555 1_555 1_555 no C(9) C(8) H(6) 120(1) 1_555 1_555 1_555 no C(8) C(9) C(10) 120(1) 1_555 1_555 1_555 yes C(8) C(9) H(7) 119(1) 1_555 1_555 1_555 no C(10) C(9) H(7) 119(1) 1_555 1_555 1_555 no C(9) C(10) C(11) 120(1) 1_555 1_555 1_555 yes C(9) C(10) H(8) 119(1) 1_555 1_555 1_555 no C(11) C(10) H(8) 119(1) 1_555 1_555 1_555 no C(10) C(11) C(12) 121(1) 1_555 1_555 1_555 yes C(10) C(11) H(9) 119(1) 1_555 1_555 1_555 no C(12) C(11) H(9) 119(1) 1_555 1_555 1_555 no C(7) C(12) C(11) 118(1) 1_555 1_555 1_555 yes C(7) C(12) H(10) 120(1) 1_555 1_555 1_555 no C(11) C(12) H(10) 120(1) 1_555 1_555 1_555 no O(1) C(13) O(2) 124(1) 1_555 1_555 1_555 yes O(1) C(13) C(1) 124(1) 1_555 1_555 1_555 yes O(2) C(13) C(1) 110(1) 1_555 1_555 1_555 yes O(2) C(14) C(15) 109.5(10) 1_555 1_555 1_555 yes O(2) C(14) H(11) 109(1) 1_555 1_555 1_555 no O(2) C(14) H(12) 109(1) 1_555 1_555 1_555 no C(15) C(14) H(11) 109(1) 1_555 1_555 1_555 no C(15) C(14) H(12) 109(1) 1_555 1_555 1_555 no H(11) C(14) H(12) 109(1) 1_555 1_555 1_555 no P(1) C(15) C(14) 118(1) 1_555 1_555 1_555 yes P(1) C(15) H(13) 107.3(10) 1_555 1_555 1_555 no P(1) C(15) H(14) 107.3(9) 1_555 1_555 1_555 no C(14) C(15) H(13) 107(1) 1_555 1_555 1_555 no C(14) C(15) H(14) 107(1) 1_555 1_555 1_555 no H(13) C(15) H(14) 109(1) 1_555 1_555 1_555 no P(1) C(16) C(17) 121.4(9) 1_555 1_555 1_555 yes P(1) C(16) C(21) 120(1) 1_555 1_555 1_555 yes C(17) C(16) C(21) 117(1) 1_555 1_555 1_555 yes C(16) C(17) C(18) 121(1) 1_555 1_555 1_555 yes C(16) C(17) H(15) 119(1) 1_555 1_555 1_555 no C(18) C(17) H(15) 119(1) 1_555 1_555 1_555 no C(17) C(18) C(19) 118(1) 1_555 1_555 1_555 yes C(17) C(18) H(16) 120(1) 1_555 1_555 1_555 no C(19) C(18) H(16) 120(1) 1_555 1_555 1_555 no C(18) C(19) C(20) 119(1) 1_555 1_555 1_555 yes C(18) C(19) H(17) 120(2) 1_555 1_555 1_555 no C(20) C(19) H(17) 120(1) 1_555 1_555 1_555 no C(19) C(20) C(21) 120(1) 1_555 1_555 1_555 yes C(19) C(20) H(18) 119(1) 1_555 1_555 1_555 no C(21) C(20) H(18) 119(2) 1_555 1_555 1_555 no C(16) C(21) C(20) 121(1) 1_555 1_555 1_555 yes C(16) C(21) H(19) 119(1) 1_555 1_555 1_555 no C(20) C(21) H(19) 119(1) 1_555 1_555 1_555 no P(1) C(22) C(23) 119.8(9) 1_555 1_555 1_555 yes P(1) C(22) C(27) 120.2(9) 1_555 1_555 1_555 yes C(23) C(22) C(27) 119.9(10) 1_555 1_555 1_555 yes C(22) C(23) C(24) 117(1) 1_555 1_555 1_555 yes C(22) C(23) H(20) 121(1) 1_555 1_555 1_555 no C(24) C(23) H(20) 121(1) 1_555 1_555 1_555 no C(23) C(24) C(25) 121(1) 1_555 1_555 1_555 yes C(23) C(24) H(21) 119(1) 1_555 1_555 1_555 no C(25) C(24) H(21) 119(1) 1_555 1_555 1_555 no C(24) C(25) C(26) 123(1) 1_555 1_555 1_555 yes C(24) C(25) H(22) 118(1) 1_555 1_555 1_555 no C(26) C(25) H(22) 118(1) 1_555 1_555 1_555 no C(25) C(26) C(27) 117(1) 1_555 1_555 1_555 yes C(25) C(26) H(23) 121(1) 1_555 1_555 1_555 no C(27) C(26) H(23) 121(1) 1_555 1_555 1_555 no C(22) C(27) C(26) 120(1) 1_555 1_555 1_555 yes C(22) C(27) H(24) 119(1) 1_555 1_555 1_555 no C(26) C(27) H(24) 119(1) 1_555 1_555 1_555 no P(2) C(28) C(29) 122.8(9) 1_555 1_555 1_555 yes P(2) C(28) C(33) 118.0(9) 1_555 1_555 1_555 yes C(29) C(28) C(33) 119(1) 1_555 1_555 1_555 yes C(28) C(29) C(30) 121(1) 1_555 1_555 1_555 yes C(28) C(29) H(25) 119(1) 1_555 1_555 1_555 no C(30) C(29) H(25) 119(1) 1_555 1_555 1_555 no C(29) C(30) C(31) 119(1) 1_555 1_555 1_555 yes C(29) C(30) H(26) 120(1) 1_555 1_555 1_555 no C(31) C(30) H(26) 120(1) 1_555 1_555 1_555 no C(30) C(31) C(32) 120(1) 1_555 1_555 1_555 yes C(30) C(31) H(27) 119(1) 1_555 1_555 1_555 no C(32) C(31) H(27) 119(1) 1_555 1_555 1_555 no C(31) C(32) C(33) 121(1) 1_555 1_555 1_555 yes C(31) C(32) H(28) 119(1) 1_555 1_555 1_555 no C(33) C(32) H(28) 119(1) 1_555 1_555 1_555 no C(28) C(33) C(32) 119(1) 1_555 1_555 1_555 yes C(28) C(33) H(29) 120(1) 1_555 1_555 1_555 no C(32) C(33) H(29) 120(1) 1_555 1_555 1_555 no P(2) C(34) C(35) 118.5(8) 1_555 1_555 1_555 yes P(2) C(34) C(39) 122.8(9) 1_555 1_555 1_555 yes C(35) C(34) C(39) 118(1) 1_555 1_555 1_555 yes C(34) C(35) C(36) 119(1) 1_555 1_555 1_555 yes C(34) C(35) H(30) 120(1) 1_555 1_555 1_555 no C(36) C(35) H(30) 120(1) 1_555 1_555 1_555 no C(35) C(36) C(37) 122(1) 1_555 1_555 1_555 yes C(35) C(36) H(31) 118(1) 1_555 1_555 1_555 no C(37) C(36) H(31) 118(1) 1_555 1_555 1_555 no C(36) C(37) C(38) 117(1) 1_555 1_555 1_555 yes C(36) C(37) H(32) 121(1) 1_555 1_555 1_555 no C(38) C(37) H(32) 121(1) 1_555 1_555 1_555 no C(37) C(38) C(39) 121(1) 1_555 1_555 1_555 yes C(37) C(38) H(33) 119(1) 1_555 1_555 1_555 no C(39) C(38) H(33) 119(1) 1_555 1_555 1_555 no C(34) C(39) C(38) 121(1) 1_555 1_555 1_555 yes C(34) C(39) H(34) 119(1) 1_555 1_555 1_555 no C(38) C(39) H(34) 119(1) 1_555 1_555 1_555 no P(2) C(40) C(41) 123.0(9) 1_555 1_555 1_555 yes P(2) C(40) C(45) 120.0(7) 1_555 1_555 1_555 yes C(41) C(40) C(45) 116.9(10) 1_555 1_555 1_555 yes C(40) C(41) C(42) 122(1) 1_555 1_555 1_555 yes C(40) C(41) H(35) 118(1) 1_555 1_555 1_555 no C(42) C(41) H(35) 118(1) 1_555 1_555 1_555 no C(41) C(42) C(43) 119(1) 1_555 1_555 1_555 yes C(41) C(42) H(36) 120(1) 1_555 1_555 1_555 no C(43) C(42) H(36) 120(1) 1_555 1_555 1_555 no C(42) C(43) C(44) 118(1) 1_555 1_555 1_555 yes C(42) C(43) H(37) 120(1) 1_555 1_555 1_555 no C(44) C(43) H(37) 120(1) 1_555 1_555 1_555 no C(43) C(44) C(45) 120(1) 1_555 1_555 1_555 yes C(43) C(44) H(38) 119(1) 1_555 1_555 1_555 no C(45) C(44) H(38) 119(1) 1_555 1_555 1_555 no C(40) C(45) C(44) 121.1(10) 1_555 1_555 1_555 yes C(40) C(45) H(39) 119(1) 1_555 1_555 1_555 no C(44) C(45) H(39) 119(1) 1_555 1_555 1_555 no N(1) C(46) C(47) 179(1) 1_555 1_555 1_555 yes C(46) C(47) H(40) 109(1) 1_555 1_555 1_555 no C(46) C(47) H(41) 109(1) 1_555 1_555 1_555 no C(46) C(47) H(42) 109(1) 1_555 1_555 1_555 no H(40) C(47) H(41) 109(1) 1_555 1_555 1_555 no H(40) C(47) H(42) 109(1) 1_555 1_555 1_555 no H(41) C(47) H(42) 109(1) 1_555 1_555 1_555 no Cl(1) C(48) Cl(2) 113(1) 1_555 1_555 1_555 yes Cl(1) C(48) H(43) 108(1) 1_555 1_555 1_555 no Cl(1) C(48) H(44) 108(1) 1_555 1_555 1_555 no Cl(2) C(48) H(43) 108(1) 1_555 1_555 1_555 no Cl(2) C(48) H(44) 108(1) 1_555 1_555 1_555 no H(43) C(48) H(44) 109(1) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru(1) P(1) C(15) C(14) -73(1) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(16) C(17) -22.0(9) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(16) C(21) 160.4(8) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(22) C(23) -92.8(10) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(22) C(27) 85.5(9) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(28) C(29) -142.1(10) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(28) C(33) 38(1) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(34) C(35) 56.2(9) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(34) C(39) -124.5(9) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(40) C(41) -127.8(10) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) C(40) C(45) 54.1(10) 1_555 1_555 1_555 1_555 yes Ru(1) N(1) C(46) C(47) 20.9 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -62.1(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 128(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 64.8(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(13) O(1) -94(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(13) O(2) 81(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 63.9(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(13) -111(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -62.0(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 59.9(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -130(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -60.3(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 122.4(10) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 61.9(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -62.1(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(8) 87(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(12) -95(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -65.5(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(13) 109(1) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 61.6(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -121(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(28) 41.1(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(34) 159.9(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(40) -84.0(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) N(1) C(46) -158(9) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -156.7(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 87.6(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(13) -31.3(9) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 30.1(8) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 147.7(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -90(1) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -68.3(9) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 49.7(9) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -155.8(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -37.2(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 83.7(9) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -94.5(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 149.3(5) 1_555 1_555 1_555 1_555 yes P(1) C(15) C(14) O(2) 38(1) 1_555 1_555 1_555 1_555 yes P(1) C(16) C(17) C(18) 180.0(9) 1_555 1_555 1_555 1_555 yes P(1) C(16) C(21) C(20) 179(1) 1_555 1_555 1_555 1_555 yes P(1) C(22) C(23) C(24) 177(1) 1_555 1_555 1_555 1_555 yes P(1) C(22) C(27) C(26) -177.2(9) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(15) -84.2(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(16) 154.7(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(22) 38.7(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) N(1) C(46) 101(9) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) -52.7(7) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -168.4(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(13) 72.7(9) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) 136.6(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -105.7(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) 15(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 80.3(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -161.7(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 27.0(7) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) 145.6(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(7) -93.5(9) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 27(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) -89.0(9) 1_555 1_555 1_555 1_555 yes P(2) C(28) C(29) C(30) 178(1) 1_555 1_555 1_555 1_555 yes P(2) C(28) C(33) C(32) -177(1) 1_555 1_555 1_555 1_555 yes P(2) C(34) C(35) C(36) -178.8(8) 1_555 1_555 1_555 1_555 yes P(2) C(34) C(39) C(38) 178.7(9) 1_555 1_555 1_555 1_555 yes P(2) C(40) C(41) C(42) -178(1) 1_555 1_555 1_555 1_555 yes P(2) C(40) C(45) C(44) 179.6(9) 1_555 1_555 1_555 1_555 yes O(1) C(13) O(2) C(14) 42(1) 1_555 1_555 1_555 1_555 yes O(1) C(13) C(1) C(2) -4(1) 1_555 1_555 1_555 1_555 yes O(1) C(13) C(1) C(5) -179(1) 1_555 1_555 1_555 1_555 yes O(2) C(13) C(1) C(2) 171(1) 1_555 1_555 1_555 1_555 yes O(2) C(13) C(1) C(5) -2(1) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(15) -171.1(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(16) 67.9(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(22) -48.1(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(2) C(28) 131.5(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(2) C(34) -109.7(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(2) C(40) 6.4(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(2) 103.6(9) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(5) -12(1) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(13) -131.0(9) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(1) -132.4(7) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(3) -14.8(9) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(6) 106(1) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(2) 170.2(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(4) -71.8(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(3) 112.7(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(5) -128.7(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(7) -7.8(9) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(1) 173.6(7) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(4) 57.5(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(15) 38.0(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(16) -83.1(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(22) 160.9(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(28) -59.9(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(34) 58.9(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(40) 175.0(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) N(1) C(46) -57(9) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 117.6(9) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -121(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -37.6(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 80.4(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -79.3(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 39.3(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 160(1) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -116.2(10) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -117.6(9) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -80.6(7) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -39.3(7) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -2(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 37.9(7) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 79.4(7) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 116.2(10) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) 0(1) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 176.8(10) 1_555 1_555 1_555 1_555 yes C(1) C(13) O(2) C(14) -134(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(15) 20.2(7) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(16) -100.9(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(22) 143.1(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(28) -88.9(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(34) 29.9(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(40) 146.0(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) N(1) C(46) 7(9) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -115(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(13) 125(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 118.0(8) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -36.7(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 81.9(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -157(1) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -78.2(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 36.8(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 78.7(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 115(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) 0(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -118.0(8) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -81.7(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 1(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -175.8(9) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(15) 64.9(8) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(16) -56.2(7) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(22) -172.2(7) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(28) -125.1(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(34) -6.3(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(40) 109.8(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) N(1) C(46) -1(9) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -78.9(7) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(13) 162(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 121(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 118.6(8) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -120(1) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -36.7(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 37.0(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 78.4(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 1(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(13) -173.3(10) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -118.6(8) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(8) -5(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(12) 172.4(9) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(15) 97.7(6) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(16) -23.4(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(22) -139.4(6) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(28) -141.3(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(34) -22.5(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(40) 93.6(6) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) N(1) C(46) -36(9) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -37.0(6) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(13) -155(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 158(1) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 36.3(6) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 167(1) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(13) 174.6(9) 1_555 1_555 1_555 1_555 yes C(4) C(7) C(8) C(9) 179(1) 1_555 1_555 1_555 1_555 yes C(4) C(7) C(12) C(11) 179(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(15) 76.7(6) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(16) -44.4(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(22) -160.4(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(28) -79.3(9) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(34) 39.5(9) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(40) 155.6(9) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) N(1) C(46) -66(9) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(13) -118(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -160(1) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 120(1) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) -167(1) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(8) 177(1) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(12) -4(1) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(13) 17(1) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 0(2) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(11) C(10) 2(1) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(11) -2(1) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) -1(2) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(12) 1(1) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 0(2) 1_555 1_555 1_555 1_555 yes C(13) O(2) C(14) C(15) 58(1) 1_555 1_555 1_555 1_555 yes C(14) C(15) P(1) C(16) 52(1) 1_555 1_555 1_555 1_555 yes C(14) C(15) P(1) C(22) 154(1) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(16) C(17) -150.6(9) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(16) C(21) 31.8(10) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(22) C(23) 37(1) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(22) C(27) -143.7(10) 1_555 1_555 1_555 1_555 yes C(16) P(1) C(22) C(23) 144.0(10) 1_555 1_555 1_555 1_555 yes C(16) P(1) C(22) C(27) -37.7(10) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 3(1) 1_555 1_555 1_555 1_555 yes C(16) C(21) C(20) C(19) -2(2) 1_555 1_555 1_555 1_555 yes C(17) C(16) P(1) C(22) 105.7(9) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(21) C(20) 2(1) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -3(2) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(16) C(21) -2(1) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 3(2) 1_555 1_555 1_555 1_555 yes C(21) C(16) P(1) C(22) -71.9(10) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) 2(2) 1_555 1_555 1_555 1_555 yes C(22) C(27) C(26) C(25) -2(1) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(27) C(26) 1(1) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) -3(2) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(22) C(27) -1(1) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) 3(2) 1_555 1_555 1_555 1_555 yes C(28) P(2) C(34) C(35) -176.4(9) 1_555 1_555 1_555 1_555 yes C(28) P(2) C(34) C(39) 2(1) 1_555 1_555 1_555 1_555 yes C(28) P(2) C(40) C(41) 100(1) 1_555 1_555 1_555 1_555 yes C(28) P(2) C(40) C(45) -78.1(9) 1_555 1_555 1_555 1_555 yes C(28) C(29) C(30) C(31) -1(2) 1_555 1_555 1_555 1_555 yes C(28) C(33) C(32) C(31) 0(2) 1_555 1_555 1_555 1_555 yes C(29) C(28) P(2) C(34) 94(1) 1_555 1_555 1_555 1_555 yes C(29) C(28) P(2) C(40) -9(1) 1_555 1_555 1_555 1_555 yes C(29) C(28) C(33) C(32) 2(1) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) 3(2) 1_555 1_555 1_555 1_555 yes C(30) C(29) C(28) C(33) -1(1) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) -2(2) 1_555 1_555 1_555 1_555 yes C(33) C(28) P(2) C(34) -85(1) 1_555 1_555 1_555 1_555 yes C(33) C(28) P(2) C(40) 170.8(9) 1_555 1_555 1_555 1_555 yes C(34) P(2) C(40) C(41) -5(1) 1_555 1_555 1_555 1_555 yes C(34) P(2) C(40) C(45) 175.9(9) 1_555 1_555 1_555 1_555 yes C(34) C(35) C(36) C(37) 0(1) 1_555 1_555 1_555 1_555 yes C(34) C(39) C(38) C(37) 0(1) 1_555 1_555 1_555 1_555 yes C(35) C(34) P(2) C(40) -70.6(9) 1_555 1_555 1_555 1_555 yes C(35) C(34) C(39) C(38) -2(1) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(38) 0(2) 1_555 1_555 1_555 1_555 yes C(36) C(35) C(34) C(39) 1(1) 1_555 1_555 1_555 1_555 yes C(36) C(37) C(38) C(39) 0(1) 1_555 1_555 1_555 1_555 yes C(39) C(34) P(2) C(40) 108(1) 1_555 1_555 1_555 1_555 yes C(40) C(41) C(42) C(43) -3(2) 1_555 1_555 1_555 1_555 yes C(40) C(45) C(44) C(43) 1(1) 1_555 1_555 1_555 1_555 yes C(41) C(40) C(45) C(44) 1(1) 1_555 1_555 1_555 1_555 yes C(41) C(42) C(43) C(44) 6(2) 1_555 1_555 1_555 1_555 yes C(42) C(41) C(40) C(45) 0(2) 1_555 1_555 1_555 1_555 yes C(42) C(43) C(44) C(45) -4(2) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #===END data_[(2-Me-4-Ph-2C5H2COOC2H4PPh2)Ru(AN)(PMe3)](PF6) complex 2h-1 + Me2O _database_code_CSD 147981 #------------------------------------------------------------------------------ _audit_creation_date 'Thu Aug 3 05:05:22 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 832.70 _chemical_formula_analytical ? _chemical_formula_sum 'C35 H42 F6 N O3 P3 Ru ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 13.143(3) _cell_length_b 10.363(2) _cell_length_c 27.556(1) _cell_angle_alpha 90 _cell_angle_beta 96.366(8) _cell_angle_gamma 90 _cell_volume 3729.9(9) _cell_formula_units_Z 4 _cell_measurement_temperature 198.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.5 _cell_measurement_theta_max 20.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.550 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.483 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1704.00 _exptl_absorpt_coefficient_mu 0.614 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.877 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 198.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.01 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 2 3 -1 -2 3 2 -2 2 _diffrn_reflns_number 8928 _reflns_number_total 8561 _reflns_number_gt 5602 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_av_sigmaI/netI 0.099 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.00481 _diffrn_orient_matrix_UB_12 0.00375 _diffrn_orient_matrix_UB_13 0.03594 _diffrn_orient_matrix_UB_21 0.07634 _diffrn_orient_matrix_UB_22 -0.00380 _diffrn_orient_matrix_UB_23 0.00637 _diffrn_orient_matrix_UB_31 0.00320 _diffrn_orient_matrix_UB_32 0.09635 _diffrn_orient_matrix_UB_33 -0.00115 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.29010(3) 0.74786(3) 0.88861(1) 0.02896(9) Uani 1.00 d . . . P(1) P 0.44014(8) 0.8162(1) 0.85836(4) 0.0276(3) Uani 1.00 d . . . P(2) P 0.24436(9) 0.6064(1) 0.82450(4) 0.0361(3) Uani 1.00 d . . . P(3) P 0.8582(1) 0.7931(2) 0.82127(5) 0.0500(4) Uani 1.00 d . . . F(1) F 0.8044(3) 0.7598(5) 0.8679(2) 0.107(2) Uani 1.00 d . . . F(2) F 0.8597(3) 0.6445(4) 0.8082(2) 0.093(1) Uani 1.00 d . . . F(3) F 0.9663(3) 0.7763(4) 0.8508(2) 0.083(1) Uani 1.00 d . . . F(4) F 0.8586(4) 0.9396(4) 0.8337(2) 0.114(2) Uani 1.00 d . . . F(5) F 0.7475(3) 0.8082(6) 0.7924(2) 0.130(2) Uani 1.00 d . . . F(6) F 0.9085(4) 0.8246(5) 0.7732(2) 0.113(2) Uani 1.00 d . . . O(1) O 0.4841(3) 0.5030(3) 0.9429(1) 0.049(1) Uani 1.00 d . . . O(2) O 0.5363(2) 0.7097(3) 0.9554(1) 0.0389(9) Uani 1.00 d . . . O(3) O 0.2299(6) 0.9028(8) 0.5771(3) 0.149(3) Uani 1.00 d . . . N(1) N 0.2064(3) 0.8843(4) 0.8481(1) 0.0335(10) Uani 1.00 d . . . C(1) C 0.3632(4) 0.6686(4) 0.9570(2) 0.037(1) Uani 1.00 d . . . C(2) C 0.2688(4) 0.6018(4) 0.9477(2) 0.042(1) Uani 1.00 d . . . C(3) C 0.1902(4) 0.6960(5) 0.9468(2) 0.041(1) Uani 1.00 d . . . C(4) C 0.2350(3) 0.8195(5) 0.9587(1) 0.035(1) Uani 1.00 d . . . C(5) C 0.3422(4) 0.8035(4) 0.9650(1) 0.035(1) Uani 1.00 d . . . C(6) C 0.2552(4) 0.4580(5) 0.9459(2) 0.054(2) Uani 1.00 d . . . C(7) C 0.1776(3) 0.9411(4) 0.9634(1) 0.034(1) Uani 1.00 d . . . C(8) C 0.0790(4) 0.9563(5) 0.9398(2) 0.043(1) Uani 1.00 d . . . C(9) C 0.0266(4) 1.0691(5) 0.9454(2) 0.047(1) Uani 1.00 d . . . C(10) C 0.0691(4) 1.1681(5) 0.9735(2) 0.051(2) Uani 1.00 d . . . C(11) C 0.1668(4) 1.1536(5) 0.9973(2) 0.050(1) Uani 1.00 d . . . C(12) C 0.2207(4) 1.0414(5) 0.9921(2) 0.044(1) Uani 1.00 d . . . C(13) C 0.4647(4) 0.6140(5) 0.9519(2) 0.040(1) Uani 1.00 d . . . C(14) C 0.6075(4) 0.7006(5) 0.9191(2) 0.039(1) Uani 1.00 d . . . C(15) C 0.5517(3) 0.7065(4) 0.8678(2) 0.033(1) Uani 1.00 d . . . C(16) C 0.4911(3) 0.9706(4) 0.8825(1) 0.030(1) Uani 1.00 d . . . C(17) C 0.5923(3) 1.0051(4) 0.8788(2) 0.037(1) Uani 1.00 d . . . C(18) C 0.6302(4) 1.1222(5) 0.8973(2) 0.044(1) Uani 1.00 d . . . C(19) C 0.5687(4) 1.2063(5) 0.9189(2) 0.041(1) Uani 1.00 d . . . C(20) C 0.4673(4) 1.1759(4) 0.9219(2) 0.044(1) Uani 1.00 d . . . C(21) C 0.4288(4) 1.0572(4) 0.9041(2) 0.036(1) Uani 1.00 d . . . C(22) C 0.4325(3) 0.8462(4) 0.7928(1) 0.029(1) Uani 1.00 d . . . C(23) C 0.4720(3) 0.7614(4) 0.7605(2) 0.035(1) Uani 1.00 d . . . C(24) C 0.4556(4) 0.7810(5) 0.7106(2) 0.040(1) Uani 1.00 d . . . C(25) C 0.3994(4) 0.8846(5) 0.6919(2) 0.042(1) Uani 1.00 d . . . C(26) C 0.3609(3) 0.9719(4) 0.7234(2) 0.038(1) Uani 1.00 d . . . C(27) C 0.3775(3) 0.9535(4) 0.7735(2) 0.033(1) Uani 1.00 d . . . C(28) C 0.3361(4) 0.4822(5) 0.8130(2) 0.051(2) Uani 1.00 d . . . C(29) C 0.2074(4) 0.6741(5) 0.7639(2) 0.049(1) Uani 1.00 d . . . C(30) C 0.1285(4) 0.5146(5) 0.8322(2) 0.052(2) Uani 1.00 d . . . C(31) C 0.1567(4) 0.9619(5) 0.8301(2) 0.043(1) Uani 1.00 d . . . C(32) C 0.0912(5) 1.0633(7) 0.8062(3) 0.077(2) Uani 1.00 d . . . C(33) C 0.1474(7) 0.9201(8) 0.5915(3) 0.090(3) Uani 1.00 d . . . C(34) C 0.1165(6) 0.8484(7) 0.6363(3) 0.083(2) Uani 1.00 d . . . C(35) C 0.0744(7) 1.0074(8) 0.5662(3) 0.104(3) Uani 1.00 d . . . H(1) H 0.1190 0.6796 0.9394 0.0490 Uiso 1.00 calc . . . H(2) H 0.3915 0.8692 0.9730 0.0417 Uiso 1.00 calc . . . H(3) H 0.2144 0.4348 0.9165 0.0648 Uiso 1.00 calc . . . H(4) H 0.2223 0.4306 0.9731 0.0648 Uiso 1.00 calc . . . H(5) H 0.3202 0.4176 0.9468 0.0648 Uiso 1.00 calc . . . H(6) H 0.0482 0.8890 0.9199 0.0516 Uiso 1.00 calc . . . H(7) H -0.0408 1.0784 0.9293 0.0558 Uiso 1.00 calc . . . H(8) H 0.0321 1.2459 0.9766 0.0611 Uiso 1.00 calc . . . H(9) H 0.1967 1.2212 1.0174 0.0605 Uiso 1.00 calc . . . H(10) H 0.2880 1.0326 1.0083 0.0534 Uiso 1.00 calc . . . H(11) H 0.6435 0.6212 0.9232 0.0467 Uiso 1.00 calc . . . H(12) H 0.6546 0.7703 0.9234 0.0467 Uiso 1.00 calc . . . H(13) H 0.5996 0.7332 0.8464 0.0397 Uiso 1.00 calc . . . H(14) H 0.5283 0.6219 0.8592 0.0397 Uiso 1.00 calc . . . H(15) H 0.6356 0.9482 0.8635 0.0445 Uiso 1.00 calc . . . H(16) H 0.6997 1.1443 0.8950 0.0527 Uiso 1.00 calc . . . H(17) H 0.5958 1.2857 0.9319 0.0494 Uiso 1.00 calc . . . H(18) H 0.4239 1.2353 0.9360 0.0526 Uiso 1.00 calc . . . H(19) H 0.3595 1.0353 0.9067 0.0430 Uiso 1.00 calc . . . H(20) H 0.5107 0.6889 0.7730 0.0425 Uiso 1.00 calc . . . H(21) H 0.4834 0.7222 0.6891 0.0483 Uiso 1.00 calc . . . H(22) H 0.3870 0.8966 0.6576 0.0506 Uiso 1.00 calc . . . H(23) H 0.3230 1.0446 0.7106 0.0456 Uiso 1.00 calc . . . H(24) H 0.3514 1.0142 0.7948 0.0397 Uiso 1.00 calc . . . H(25) H 0.3041 0.4205 0.7909 0.0614 Uiso 1.00 calc . . . H(26) H 0.3602 0.4408 0.8428 0.0614 Uiso 1.00 calc . . . H(27) H 0.3922 0.5203 0.7993 0.0614 Uiso 1.00 calc . . . H(28) H 0.2618 0.7256 0.7545 0.0589 Uiso 1.00 calc . . . H(29) H 0.1480 0.7259 0.7647 0.0589 Uiso 1.00 calc . . . H(30) H 0.1933 0.6060 0.7411 0.0589 Uiso 1.00 calc . . . H(31) H 0.0716 0.5715 0.8304 0.0628 Uiso 1.00 calc . . . H(32) H 0.1363 0.4728 0.8630 0.0628 Uiso 1.00 calc . . . H(33) H 0.1176 0.4518 0.8070 0.0628 Uiso 1.00 calc . . . H(34) H 0.1252 1.1442 0.8103 0.0926 Uiso 1.00 calc . . . H(35) H 0.0287 1.0668 0.8204 0.0926 Uiso 1.00 calc . . . H(36) H 0.0774 1.0447 0.7724 0.0926 Uiso 1.00 calc . . . H(37) H 0.0477 0.8693 0.6407 0.0991 Uiso 1.00 calc . . . H(38) H 0.1603 0.8736 0.6645 0.0991 Uiso 1.00 calc . . . H(39) H 0.1222 0.7581 0.6316 0.0991 Uiso 1.00 calc . . . H(40) H 0.1018 1.0923 0.5676 0.1253 Uiso 1.00 calc . . . H(41) H 0.0128 1.0060 0.5813 0.1253 Uiso 1.00 calc . . . H(42) H 0.0605 0.9813 0.5331 0.1253 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) 0.0329(2) 0.0285(2) 0.0249(2) -0.0032(1) 0.0007(1) -0.0007(1) P(1) 0.0313(5) 0.0257(5) 0.0247(5) -0.0003(4) -0.0013(4) -0.0018(4) P(2) 0.0360(6) 0.0359(6) 0.0353(6) -0.0068(5) -0.0006(5) -0.0084(5) P(3) 0.0438(7) 0.0547(8) 0.0496(8) -0.0062(6) -0.0024(6) 0.0093(6) F(1) 0.085(3) 0.149(4) 0.095(3) 0.034(3) 0.037(2) 0.050(3) F(2) 0.108(3) 0.066(2) 0.099(3) -0.025(2) -0.013(2) -0.009(2) F(3) 0.049(2) 0.098(3) 0.097(3) -0.001(2) -0.022(2) -0.020(2) F(4) 0.137(4) 0.057(2) 0.150(4) 0.013(3) 0.018(3) -0.003(3) F(5) 0.080(3) 0.164(5) 0.132(4) -0.003(3) -0.047(3) 0.062(4) F(6) 0.146(4) 0.124(4) 0.076(3) -0.027(3) 0.042(3) 0.019(3) O(1) 0.062(2) 0.036(2) 0.050(2) 0.011(2) 0.004(2) 0.006(2) O(2) 0.042(2) 0.041(2) 0.031(2) 0.002(1) -0.004(1) -0.003(1) O(3) 0.127(6) 0.198(8) 0.128(6) 0.071(6) 0.050(4) 0.044(5) N(1) 0.030(2) 0.038(2) 0.032(2) -0.002(2) 0.002(1) 0.002(2) C(1) 0.046(3) 0.035(2) 0.029(2) 0.001(2) 0.000(2) 0.006(2) C(2) 0.057(3) 0.034(2) 0.035(2) -0.008(2) 0.008(2) 0.009(2) C(3) 0.046(3) 0.047(3) 0.030(2) -0.010(2) 0.010(2) 0.003(2) C(4) 0.040(2) 0.043(3) 0.023(2) -0.008(2) 0.005(2) 0.001(2) C(5) 0.049(3) 0.037(2) 0.017(2) -0.004(2) 0.000(2) 0.002(2) C(6) 0.064(4) 0.039(3) 0.059(3) -0.010(2) 0.004(3) 0.012(2) C(7) 0.040(2) 0.041(2) 0.022(2) -0.004(2) 0.008(2) 0.004(2) C(8) 0.040(3) 0.056(3) 0.033(2) -0.001(2) 0.007(2) -0.006(2) C(9) 0.043(3) 0.055(3) 0.040(3) 0.004(2) 0.001(2) 0.003(2) C(10) 0.053(3) 0.043(3) 0.056(3) 0.008(2) 0.003(2) 0.002(2) C(11) 0.060(3) 0.036(3) 0.052(3) 0.004(2) -0.007(2) -0.006(2) C(12) 0.044(3) 0.044(3) 0.044(3) 0.000(2) -0.004(2) -0.004(2) C(13) 0.051(3) 0.043(3) 0.026(2) 0.002(2) -0.002(2) 0.007(2) C(14) 0.040(3) 0.043(2) 0.032(2) 0.005(2) -0.001(2) 0.001(2) C(15) 0.034(2) 0.033(2) 0.031(2) 0.002(2) -0.002(2) -0.004(2) C(16) 0.036(2) 0.027(2) 0.025(2) -0.006(2) -0.005(2) 0.000(2) C(17) 0.038(2) 0.037(2) 0.036(2) -0.004(2) 0.000(2) 0.003(2) C(18) 0.046(3) 0.045(3) 0.037(2) -0.015(2) -0.008(2) 0.007(2) C(19) 0.063(3) 0.033(2) 0.026(2) -0.013(2) -0.005(2) -0.001(2) C(20) 0.070(3) 0.030(2) 0.030(2) 0.001(2) 0.000(2) -0.003(2) C(21) 0.044(3) 0.033(2) 0.030(2) 0.000(2) 0.003(2) -0.001(2) C(22) 0.028(2) 0.030(2) 0.027(2) -0.003(2) 0.000(2) -0.001(2) C(23) 0.038(2) 0.037(2) 0.031(2) 0.001(2) 0.002(2) 0.001(2) C(24) 0.045(3) 0.044(3) 0.032(2) 0.000(2) 0.005(2) -0.003(2) C(25) 0.047(3) 0.048(3) 0.030(2) -0.007(2) -0.002(2) 0.007(2) C(26) 0.041(3) 0.033(2) 0.039(2) -0.002(2) -0.001(2) 0.006(2) C(27) 0.032(2) 0.031(2) 0.036(2) -0.003(2) 0.004(2) 0.001(2) C(28) 0.049(3) 0.049(3) 0.054(3) -0.006(2) 0.001(2) -0.021(3) C(29) 0.053(3) 0.055(3) 0.037(2) -0.011(3) -0.009(2) -0.008(2) C(30) 0.042(3) 0.057(3) 0.057(3) -0.015(2) 0.000(2) -0.015(3) C(31) 0.042(3) 0.046(3) 0.040(3) -0.007(2) 0.005(2) 0.008(2) C(32) 0.058(4) 0.070(4) 0.101(5) 0.010(3) -0.003(3) 0.046(4) C(33) 0.103(6) 0.083(5) 0.076(5) 0.028(5) -0.024(4) -0.029(4) C(34) 0.087(5) 0.071(5) 0.089(5) 0.008(4) 0.005(4) 0.007(4) C(35) 0.129(7) 0.089(5) 0.088(5) 0.047(5) -0.021(5) -0.022(5) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00126|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 5602 _refine_ls_number_parameters 442 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0469 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0632 _refine_ls_wR_factor_gt 0.0632 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.123 _refine_ls_shift/su_max 0.0030 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.49 _refine_diff_density_max 0.81 #------------------------------------------------------------------------------ _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) 2.335(1) 1_555 1_555 yes Ru(1) P(2) 2.322(1) 1_555 1_555 yes Ru(1) N(1) 2.045(4) 1_555 1_555 yes Ru(1) C(1) 2.179(4) 1_555 1_555 yes Ru(1) C(2) 2.263(4) 1_555 1_555 yes Ru(1) C(3) 2.247(4) 1_555 1_555 yes Ru(1) C(4) 2.263(4) 1_555 1_555 yes Ru(1) C(5) 2.217(4) 1_555 1_555 yes P(1) C(15) 1.851(4) 1_555 1_555 yes P(1) C(16) 1.831(4) 1_555 1_555 yes P(1) C(22) 1.826(4) 1_555 1_555 yes P(2) C(28) 1.816(5) 1_555 1_555 yes P(2) C(29) 1.825(5) 1_555 1_555 yes P(2) C(30) 1.827(5) 1_555 1_555 yes P(3) F(1) 1.572(4) 1_555 1_555 yes P(3) F(2) 1.582(4) 1_555 1_555 yes P(3) F(3) 1.567(4) 1_555 1_555 yes P(3) F(4) 1.555(4) 1_555 1_555 yes P(3) F(5) 1.587(4) 1_555 1_555 yes P(3) F(6) 1.578(4) 1_555 1_555 yes O(1) C(13) 1.210(6) 1_555 1_555 yes O(2) C(13) 1.363(6) 1_555 1_555 yes O(2) C(14) 1.446(6) 1_555 1_555 yes O(3) C(33) 1.208(10) 1_555 1_555 yes N(1) C(31) 1.117(6) 1_555 1_555 yes C(1) C(2) 1.419(7) 1_555 1_555 yes C(1) C(5) 1.446(7) 1_555 1_555 yes C(1) C(13) 1.471(7) 1_555 1_555 yes C(2) C(3) 1.420(7) 1_555 1_555 yes C(2) C(6) 1.501(7) 1_555 1_555 yes C(3) C(4) 1.432(7) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.410(6) 1_555 1_555 yes C(4) C(7) 1.482(6) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.950 1_555 1_555 no C(6) H(5) 0.950 1_555 1_555 no C(7) C(8) 1.392(6) 1_555 1_555 yes C(7) C(12) 1.389(6) 1_555 1_555 yes C(8) C(9) 1.374(7) 1_555 1_555 yes C(8) H(6) 0.950 1_555 1_555 no C(9) C(10) 1.368(7) 1_555 1_555 yes C(9) H(7) 0.950 1_555 1_555 no C(10) C(11) 1.384(7) 1_555 1_555 yes C(10) H(8) 0.950 1_555 1_555 no C(11) C(12) 1.377(7) 1_555 1_555 yes C(11) H(9) 0.950 1_555 1_555 no C(12) H(10) 0.950 1_555 1_555 no C(14) C(15) 1.521(6) 1_555 1_555 yes C(14) H(11) 0.950 1_555 1_555 no C(14) H(12) 0.950 1_555 1_555 no C(15) H(13) 0.950 1_555 1_555 no C(15) H(14) 0.950 1_555 1_555 no C(16) C(17) 1.391(6) 1_555 1_555 yes C(16) C(21) 1.391(6) 1_555 1_555 yes C(17) C(18) 1.389(6) 1_555 1_555 yes C(17) H(15) 0.950 1_555 1_555 no C(18) C(19) 1.369(7) 1_555 1_555 yes C(18) H(16) 0.950 1_555 1_555 no C(19) C(20) 1.381(7) 1_555 1_555 yes C(19) H(17) 0.950 1_555 1_555 no C(20) C(21) 1.399(6) 1_555 1_555 yes C(20) H(18) 0.950 1_555 1_555 no C(21) H(19) 0.950 1_555 1_555 no C(22) C(23) 1.390(6) 1_555 1_555 yes C(22) C(27) 1.399(6) 1_555 1_555 yes C(23) C(24) 1.384(6) 1_555 1_555 yes C(23) H(20) 0.950 1_555 1_555 no C(24) C(25) 1.371(7) 1_555 1_555 yes C(24) H(21) 0.950 1_555 1_555 no C(25) C(26) 1.388(7) 1_555 1_555 yes C(25) H(22) 0.950 1_555 1_555 no C(26) C(27) 1.386(6) 1_555 1_555 yes C(26) H(23) 0.950 1_555 1_555 no C(27) H(24) 0.950 1_555 1_555 no C(28) H(25) 0.950 1_555 1_555 no C(28) H(26) 0.950 1_555 1_555 no C(28) H(27) 0.950 1_555 1_555 no C(29) H(28) 0.950 1_555 1_555 no C(29) H(29) 0.950 1_555 1_555 no C(29) H(30) 0.950 1_555 1_555 no C(30) H(31) 0.950 1_555 1_555 no C(30) H(32) 0.950 1_555 1_555 no C(30) H(33) 0.950 1_555 1_555 no C(31) C(32) 1.468(7) 1_555 1_555 yes C(32) H(34) 0.950 1_555 1_555 no C(32) H(35) 0.950 1_555 1_555 no C(32) H(36) 0.950 1_555 1_555 no C(33) C(34) 1.54(1) 1_555 1_555 yes C(33) C(35) 1.440(10) 1_555 1_555 yes C(34) H(37) 0.950 1_555 1_555 no C(34) H(38) 0.950 1_555 1_555 no C(34) H(39) 0.950 1_555 1_555 no C(35) H(40) 0.950 1_555 1_555 no C(35) H(41) 0.950 1_555 1_555 no C(35) H(42) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Ru(1) P(2) 94.45(4) 1_555 1_555 1_555 yes P(1) Ru(1) N(1) 91.1(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 96.6(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 129.5(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 155.6(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 124.6(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 94.4(1) 1_555 1_555 1_555 yes P(2) Ru(1) N(1) 86.7(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 118.2(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 94.8(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 105.6(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 140.9(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 155.9(1) 1_555 1_555 1_555 yes N(1) Ru(1) C(1) 153.0(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(2) 138.9(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(3) 103.5(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(4) 92.0(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(5) 115.4(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.2(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 61.9(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 62.4(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.4(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 36.7(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 61.9(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.6(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 37.0(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 61.8(2) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 36.7(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(15) 116.8(1) 1_555 1_555 1_555 yes Ru(1) P(1) C(16) 115.2(1) 1_555 1_555 1_555 yes Ru(1) P(1) C(22) 116.7(1) 1_555 1_555 1_555 yes C(15) P(1) C(16) 103.5(2) 1_555 1_555 1_555 yes C(15) P(1) C(22) 101.5(2) 1_555 1_555 1_555 yes C(16) P(1) C(22) 100.8(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(28) 117.3(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(29) 118.2(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(30) 112.9(2) 1_555 1_555 1_555 yes C(28) P(2) C(29) 103.1(3) 1_555 1_555 1_555 yes C(28) P(2) C(30) 103.2(3) 1_555 1_555 1_555 yes C(29) P(2) C(30) 99.5(2) 1_555 1_555 1_555 yes F(1) P(3) F(2) 89.5(3) 1_555 1_555 1_555 yes F(1) P(3) F(3) 90.9(2) 1_555 1_555 1_555 yes F(1) P(3) F(4) 91.5(3) 1_555 1_555 1_555 yes F(1) P(3) F(5) 87.8(3) 1_555 1_555 1_555 yes F(1) P(3) F(6) 177.9(3) 1_555 1_555 1_555 yes F(2) P(3) F(3) 88.7(2) 1_555 1_555 1_555 yes F(2) P(3) F(4) 178.9(3) 1_555 1_555 1_555 yes F(2) P(3) F(5) 90.9(3) 1_555 1_555 1_555 yes F(2) P(3) F(6) 89.6(3) 1_555 1_555 1_555 yes F(3) P(3) F(4) 90.8(2) 1_555 1_555 1_555 yes F(3) P(3) F(5) 178.6(3) 1_555 1_555 1_555 yes F(3) P(3) F(6) 91.0(3) 1_555 1_555 1_555 yes F(4) P(3) F(5) 89.7(3) 1_555 1_555 1_555 yes F(4) P(3) F(6) 89.5(3) 1_555 1_555 1_555 yes F(5) P(3) F(6) 90.3(3) 1_555 1_555 1_555 yes C(13) O(2) C(14) 113.5(4) 1_555 1_555 1_555 yes Ru(1) N(1) C(31) 173.2(4) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 74.6(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 72.2(2) 1_555 1_555 1_555 yes Ru(1) C(1) C(13) 112.4(3) 1_555 1_555 1_555 yes C(2) C(1) C(5) 108.7(4) 1_555 1_555 1_555 yes C(2) C(1) C(13) 125.4(4) 1_555 1_555 1_555 yes C(5) C(1) C(13) 125.3(4) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 68.2(2) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 71.0(2) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 131.6(4) 1_555 1_555 1_555 yes C(1) C(2) C(3) 106.7(4) 1_555 1_555 1_555 yes C(1) C(2) C(6) 126.1(5) 1_555 1_555 1_555 yes C(3) C(2) C(6) 126.7(5) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 72.3(3) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 72.1(2) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 121.9(3) 1_555 1_555 1_555 no C(2) C(3) C(4) 109.3(4) 1_555 1_555 1_555 yes C(2) C(3) H(1) 125.4(5) 1_555 1_555 1_555 no C(4) C(3) H(1) 125.4(5) 1_555 1_555 1_555 no Ru(1) C(4) C(3) 70.9(2) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 69.9(2) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 124.6(3) 1_555 1_555 1_555 yes C(3) C(4) C(5) 107.6(4) 1_555 1_555 1_555 yes C(3) C(4) C(7) 125.4(4) 1_555 1_555 1_555 yes C(5) C(4) C(7) 126.9(4) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 69.4(2) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 73.4(2) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 122.6(3) 1_555 1_555 1_555 no C(1) C(5) C(4) 107.5(4) 1_555 1_555 1_555 yes C(1) C(5) H(2) 126.3(5) 1_555 1_555 1_555 no C(4) C(5) H(2) 126.3(5) 1_555 1_555 1_555 no C(2) C(6) H(3) 109.5(5) 1_555 1_555 1_555 no C(2) C(6) H(4) 109.5(5) 1_555 1_555 1_555 no C(2) C(6) H(5) 109.5(5) 1_555 1_555 1_555 no H(3) C(6) H(4) 109.5(5) 1_555 1_555 1_555 no H(3) C(6) H(5) 109.5(6) 1_555 1_555 1_555 no H(4) C(6) H(5) 109.5(5) 1_555 1_555 1_555 no C(4) C(7) C(8) 120.8(4) 1_555 1_555 1_555 yes C(4) C(7) C(12) 120.4(4) 1_555 1_555 1_555 yes C(8) C(7) C(12) 118.8(4) 1_555 1_555 1_555 yes C(7) C(8) C(9) 119.8(5) 1_555 1_555 1_555 yes C(7) C(8) H(6) 120.1(5) 1_555 1_555 1_555 no C(9) C(8) H(6) 120.1(5) 1_555 1_555 1_555 no C(8) C(9) C(10) 121.5(5) 1_555 1_555 1_555 yes C(8) C(9) H(7) 119.3(5) 1_555 1_555 1_555 no C(10) C(9) H(7) 119.3(5) 1_555 1_555 1_555 no C(9) C(10) C(11) 119.2(5) 1_555 1_555 1_555 yes C(9) C(10) H(8) 120.4(5) 1_555 1_555 1_555 no C(11) C(10) H(8) 120.4(5) 1_555 1_555 1_555 no C(10) C(11) C(12) 120.2(5) 1_555 1_555 1_555 yes C(10) C(11) H(9) 119.9(5) 1_555 1_555 1_555 no C(12) C(11) H(9) 119.9(5) 1_555 1_555 1_555 no C(7) C(12) C(11) 120.6(5) 1_555 1_555 1_555 yes C(7) C(12) H(10) 119.7(5) 1_555 1_555 1_555 no C(11) C(12) H(10) 119.7(5) 1_555 1_555 1_555 no O(1) C(13) O(2) 123.2(5) 1_555 1_555 1_555 yes O(1) C(13) C(1) 126.8(5) 1_555 1_555 1_555 yes O(2) C(13) C(1) 109.8(4) 1_555 1_555 1_555 yes O(2) C(14) C(15) 111.0(4) 1_555 1_555 1_555 yes O(2) C(14) H(11) 109.1(4) 1_555 1_555 1_555 no O(2) C(14) H(12) 109.1(4) 1_555 1_555 1_555 no C(15) C(14) H(11) 109.1(4) 1_555 1_555 1_555 no C(15) C(14) H(12) 109.1(4) 1_555 1_555 1_555 no H(11) C(14) H(12) 109.5(5) 1_555 1_555 1_555 no P(1) C(15) C(14) 116.6(3) 1_555 1_555 1_555 yes P(1) C(15) H(13) 107.7(3) 1_555 1_555 1_555 no P(1) C(15) H(14) 107.7(3) 1_555 1_555 1_555 no C(14) C(15) H(13) 107.7(4) 1_555 1_555 1_555 no C(14) C(15) H(14) 107.7(4) 1_555 1_555 1_555 no H(13) C(15) H(14) 109.5(4) 1_555 1_555 1_555 no P(1) C(16) C(17) 120.8(3) 1_555 1_555 1_555 yes P(1) C(16) C(21) 120.6(3) 1_555 1_555 1_555 yes C(17) C(16) C(21) 118.6(4) 1_555 1_555 1_555 yes C(16) C(17) C(18) 120.3(4) 1_555 1_555 1_555 yes C(16) C(17) H(15) 119.8(4) 1_555 1_555 1_555 no C(18) C(17) H(15) 119.9(5) 1_555 1_555 1_555 no C(17) C(18) C(19) 120.7(5) 1_555 1_555 1_555 yes C(17) C(18) H(16) 119.6(5) 1_555 1_555 1_555 no C(19) C(18) H(16) 119.6(5) 1_555 1_555 1_555 no C(18) C(19) C(20) 120.1(4) 1_555 1_555 1_555 yes C(18) C(19) H(17) 120.0(5) 1_555 1_555 1_555 no C(20) C(19) H(17) 120.0(5) 1_555 1_555 1_555 no C(19) C(20) C(21) 119.6(5) 1_555 1_555 1_555 yes C(19) C(20) H(18) 120.2(5) 1_555 1_555 1_555 no C(21) C(20) H(18) 120.2(5) 1_555 1_555 1_555 no C(16) C(21) C(20) 120.7(4) 1_555 1_555 1_555 yes C(16) C(21) H(19) 119.6(4) 1_555 1_555 1_555 no C(20) C(21) H(19) 119.6(5) 1_555 1_555 1_555 no P(1) C(22) C(23) 122.8(3) 1_555 1_555 1_555 yes P(1) C(22) C(27) 118.7(3) 1_555 1_555 1_555 yes C(23) C(22) C(27) 118.3(4) 1_555 1_555 1_555 yes C(22) C(23) C(24) 121.0(4) 1_555 1_555 1_555 yes C(22) C(23) H(20) 119.5(4) 1_555 1_555 1_555 no C(24) C(23) H(20) 119.5(4) 1_555 1_555 1_555 no C(23) C(24) C(25) 120.4(4) 1_555 1_555 1_555 yes C(23) C(24) H(21) 119.8(5) 1_555 1_555 1_555 no C(25) C(24) H(21) 119.8(5) 1_555 1_555 1_555 no C(24) C(25) C(26) 119.6(4) 1_555 1_555 1_555 yes C(24) C(25) H(22) 120.2(5) 1_555 1_555 1_555 no C(26) C(25) H(22) 120.2(5) 1_555 1_555 1_555 no C(25) C(26) C(27) 120.4(4) 1_555 1_555 1_555 yes C(25) C(26) H(23) 119.8(4) 1_555 1_555 1_555 no C(27) C(26) H(23) 119.8(5) 1_555 1_555 1_555 no C(22) C(27) C(26) 120.3(4) 1_555 1_555 1_555 yes C(22) C(27) H(24) 119.8(4) 1_555 1_555 1_555 no C(26) C(27) H(24) 119.8(4) 1_555 1_555 1_555 no P(2) C(28) H(25) 109.5(4) 1_555 1_555 1_555 no P(2) C(28) H(26) 109.5(4) 1_555 1_555 1_555 no P(2) C(28) H(27) 109.5(4) 1_555 1_555 1_555 no H(25) C(28) H(26) 109.5(5) 1_555 1_555 1_555 no H(25) C(28) H(27) 109.5(5) 1_555 1_555 1_555 no H(26) C(28) H(27) 109.5(5) 1_555 1_555 1_555 no P(2) C(29) H(28) 109.5(4) 1_555 1_555 1_555 no P(2) C(29) H(29) 109.5(4) 1_555 1_555 1_555 no P(2) C(29) H(30) 109.5(4) 1_555 1_555 1_555 no H(28) C(29) H(29) 109.5(5) 1_555 1_555 1_555 no H(28) C(29) H(30) 109.5(5) 1_555 1_555 1_555 no H(29) C(29) H(30) 109.5(5) 1_555 1_555 1_555 no P(2) C(30) H(31) 109.5(4) 1_555 1_555 1_555 no P(2) C(30) H(32) 109.5(4) 1_555 1_555 1_555 no P(2) C(30) H(33) 109.5(4) 1_555 1_555 1_555 no H(31) C(30) H(32) 109.5(5) 1_555 1_555 1_555 no H(31) C(30) H(33) 109.5(5) 1_555 1_555 1_555 no H(32) C(30) H(33) 109.5(6) 1_555 1_555 1_555 no N(1) C(31) C(32) 179.7(6) 1_555 1_555 1_555 yes C(31) C(32) H(34) 109.5(5) 1_555 1_555 1_555 no C(31) C(32) H(35) 109.5(5) 1_555 1_555 1_555 no C(31) C(32) H(36) 109.5(6) 1_555 1_555 1_555 no H(34) C(32) H(35) 109.5(8) 1_555 1_555 1_555 no H(34) C(32) H(36) 109.5(6) 1_555 1_555 1_555 no H(35) C(32) H(36) 109.5(6) 1_555 1_555 1_555 no O(3) C(33) C(34) 121.3(7) 1_555 1_555 1_555 yes O(3) C(33) C(35) 120.6(9) 1_555 1_555 1_555 yes C(34) C(33) C(35) 118.1(8) 1_555 1_555 1_555 yes C(33) C(34) H(37) 109.5(7) 1_555 1_555 1_555 no C(33) C(34) H(38) 109.5(7) 1_555 1_555 1_555 no C(33) C(34) H(39) 109.5(7) 1_555 1_555 1_555 no H(37) C(34) H(38) 109.5(8) 1_555 1_555 1_555 no H(37) C(34) H(39) 109.5(8) 1_555 1_555 1_555 no H(38) C(34) H(39) 109.5(7) 1_555 1_555 1_555 no C(33) C(35) H(40) 109.5(8) 1_555 1_555 1_555 no C(33) C(35) H(41) 109.5(9) 1_555 1_555 1_555 no C(33) C(35) H(42) 109.5(7) 1_555 1_555 1_555 no H(40) C(35) H(41) 109.5(7) 1_555 1_555 1_555 no H(40) C(35) H(42) 109.5(9) 1_555 1_555 1_555 no H(41) C(35) H(42) 109.5(9) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru(1) P(1) C(15) C(14) -75.0(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(16) C(17) 161.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(16) C(21) -19.5(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(22) C(23) -104.1(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(22) C(27) 70.6(3) 1_555 1_555 1_555 1_555 yes Ru(1) N(1) C(31) C(32) -118.6 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -61.0(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 126.4(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 64.0(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(13) O(1) -92.7(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(13) O(2) 82.9(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 64.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(13) -106.8(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -63.0(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 59.1(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -128.3(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -60.5(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 119.4(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 63.1(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -61.4(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(8) 66.4(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(12) -114.6(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -66.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(13) 105.2(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 61.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -118.8(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(28) 56.7(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(29) -67.9(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(30) 176.6(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) N(1) C(31) -131(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -155.2(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 88.8(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(13) -32.8(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 32.6(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 150.4(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -86.9(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -67.6(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 50.3(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -157.3(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -39.4(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 82.2(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -95.1(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 148.4(2) 1_555 1_555 1_555 1_555 yes P(1) C(15) C(14) O(2) 37.0(5) 1_555 1_555 1_555 1_555 yes P(1) C(16) C(17) C(18) -179.8(3) 1_555 1_555 1_555 1_555 yes P(1) C(16) C(21) C(20) -179.1(3) 1_555 1_555 1_555 1_555 yes P(1) C(22) C(23) C(24) 173.4(4) 1_555 1_555 1_555 1_555 yes P(1) C(22) C(27) C(26) -173.2(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(15) -78.2(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(16) 160.0(1) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(22) 42.0(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) N(1) C(31) 134(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) -56.6(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -172.6(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(13) 65.8(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) 132.4(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -109.9(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) 12.8(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 76.7(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -165.4(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 22.6(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) 140.5(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(7) -97.9(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 16.2(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) -100.4(4) 1_555 1_555 1_555 1_555 yes O(1) C(13) O(2) C(14) 39.8(6) 1_555 1_555 1_555 1_555 yes O(1) C(13) C(1) C(2) -6.1(7) 1_555 1_555 1_555 1_555 yes O(1) C(13) C(1) C(5) -176.1(4) 1_555 1_555 1_555 1_555 yes O(2) C(13) C(1) C(2) 169.4(4) 1_555 1_555 1_555 1_555 yes O(2) C(13) C(1) C(5) -0.6(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(15) -165.0(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(16) 73.2(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(22) -44.8(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(2) C(28) 147.6(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(2) C(29) 23.0(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(2) C(30) -92.5(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(2) 99.0(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(5) -17.0(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(13) -138.5(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(1) -137.1(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(3) -19.4(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(6) 103.3(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(2) 167.0(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(4) -75.1(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(3) 109.9(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(5) -132.2(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(7) -10.5(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(1) 171.6(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(4) 55.1(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(15) 40.9(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(16) -80.9(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(22) 161.1(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(28) -43.2(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(29) -167.8(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(2) C(30) 76.7(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) N(1) C(31) -24(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 117.7(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -119.6(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -37.4(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 80.5(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -79.1(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 38.8(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 160.5(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -116.5(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -117.7(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -80.6(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -38.9(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -3.9(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 37.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 79.4(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 116.5(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -0.2(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 179.8(4) 1_555 1_555 1_555 1_555 yes C(1) C(13) O(2) C(14) -135.9(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(15) 21.7(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(16) -100.1(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(22) 141.9(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(28) -73.6(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(29) 161.7(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(30) 46.2(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) N(1) C(31) 40(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -116.0(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(13) 122.4(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 117.9(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -36.8(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 81.1(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -157.2(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -78.8(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 36.8(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 78.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 116.0(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) -2.2(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -117.9(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -81.1(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 2.6(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -177.5(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(15) 67.5(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(16) -54.3(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(22) -172.3(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(28) -109.3(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(29) 126.1(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(30) 10.6(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) N(1) C(31) 29(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -79.2(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(13) 159.2(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 122.7(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 117.9(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -120.4(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -37.1(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 37.1(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 78.8(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 3.7(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(13) -167.7(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -117.9(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(8) -23.8(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(12) 155.3(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(15) 101.7(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(16) -20.1(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(22) -138.0(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(28) -123.2(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(29) 112.2(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(30) -3.3(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) N(1) C(31) -6(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -37.1(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(13) -158.7(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 159.8(6) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 36.8(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 168.7(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(13) 169.3(4) 1_555 1_555 1_555 1_555 yes C(4) C(7) C(8) C(9) 178.8(4) 1_555 1_555 1_555 1_555 yes C(4) C(7) C(12) C(11) -178.7(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(15) 79.4(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(16) -42.4(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(22) -160.4(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(28) -54.5(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(29) -179.1(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(30) 65.4(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) N(1) C(31) -35(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(13) -121.6(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -158.5(6) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 121.6(5) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) -169.0(5) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(8) 156.2(4) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(12) -24.8(6) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(13) 19.6(7) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) 0.5(8) 1_555 1_555 1_555 1_555 yes C(7) C(12) C(11) C(10) -0.7(8) 1_555 1_555 1_555 1_555 yes C(8) C(7) C(12) C(11) 0.3(7) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) -0.9(8) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(7) C(12) -0.2(7) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) 1.0(8) 1_555 1_555 1_555 1_555 yes C(13) O(2) C(14) C(15) 59.4(5) 1_555 1_555 1_555 1_555 yes C(14) C(15) P(1) C(16) 52.7(4) 1_555 1_555 1_555 1_555 yes C(14) C(15) P(1) C(22) 157.0(3) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(16) C(17) 33.0(4) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(16) C(21) -148.2(3) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(22) C(23) 24.0(4) 1_555 1_555 1_555 1_555 yes C(15) P(1) C(22) C(27) -161.3(3) 1_555 1_555 1_555 1_555 yes C(16) P(1) C(22) C(23) 130.4(4) 1_555 1_555 1_555 1_555 yes C(16) P(1) C(22) C(27) -54.9(4) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -0.9(7) 1_555 1_555 1_555 1_555 yes C(16) C(21) C(20) C(19) -1.3(7) 1_555 1_555 1_555 1_555 yes C(17) C(16) P(1) C(22) -71.7(4) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(21) C(20) -0.3(6) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -0.8(7) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(16) C(21) 1.4(6) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 1.9(7) 1_555 1_555 1_555 1_555 yes C(21) C(16) P(1) C(22) 107.0(4) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) -0.3(7) 1_555 1_555 1_555 1_555 yes C(22) C(27) C(26) C(25) -0.6(7) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(27) C(26) 1.7(6) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) 1.5(7) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(22) C(27) -1.3(6) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) -1.1(7) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #===END data_[(2-Me-4-t-Bu-2C5H2COOC2H4PPh2)Ru(AN)(PMe3)](PF6) complex 2m-1 + CH2Cl2 _database_code_CSD 147982 #------------------------------------------------------------------------------ _audit_creation_date 'Thu Aug 3 03:20:16 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 797.10 _chemical_formula_analytical ? _chemical_formula_sum 'C30.50 H41 Cl F6 N O2 P3 Ru ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 13.214(6) _cell_length_b 9.903(8) _cell_length_c 29.14(1) _cell_angle_alpha 90 _cell_angle_beta 99.48(3) _cell_angle_gamma 90 _cell_volume 3760(3) _cell_formula_units_Z 4 _cell_measurement_temperature 223.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.3 _cell_measurement_theta_max 12.5 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'pale' _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.408 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1628.00 _exptl_absorpt_coefficient_mu 0.672 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.864 _exptl_absorpt_correction_T_max 0.994 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 223.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.10 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 -1 -2 3 -1 -4 0 2 -4 _diffrn_reflns_number 8988 _reflns_number_total 8691 _reflns_number_gt 6583 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_av_sigmaI/netI 0.050 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 2.58 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00686 _diffrn_orient_matrix_UB_12 -0.03397 _diffrn_orient_matrix_UB_13 -0.03165 _diffrn_orient_matrix_UB_21 -0.07489 _diffrn_orient_matrix_UB_22 -0.02193 _diffrn_orient_matrix_UB_23 -0.00611 _diffrn_orient_matrix_UB_31 -0.01521 _diffrn_orient_matrix_UB_32 0.09252 _diffrn_orient_matrix_UB_33 -0.01309 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru -0.19781(2) -0.20630(3) -0.10968(1) 0.0308(1) Uani 1.00 d . . . Cl(1) Cl -0.4466(6) -0.1699(6) -0.3931(4) 0.181(3) Uani 0.50 d P . . Cl(2) Cl -0.3522(5) -0.0121(8) -0.4522(3) 0.156(3) Uani 0.50 d P . . P(1) P -0.05076(8) -0.1427(1) -0.13993(4) 0.0312(3) Uani 1.00 d . . . P(2) P -0.25271(9) -0.3560(1) -0.17042(4) 0.0401(3) Uani 1.00 d . . . P(3) P -0.6373(1) -0.1662(2) -0.18030(6) 0.0571(4) Uani 1.00 d . . . F(1) F -0.6857(5) -0.1994(6) -0.1362(2) 0.124(2) Uani 1.00 d . . . F(2) F -0.6315(4) -0.3221(4) -0.1935(2) 0.085(1) Uani 1.00 d . . . F(3) F -0.5276(4) -0.1780(6) -0.1518(2) 0.138(2) Uani 1.00 d . . . F(4) F -0.6411(5) -0.0115(5) -0.1682(2) 0.116(2) Uani 1.00 d . . . F(5) F -0.7509(4) -0.1568(6) -0.2075(2) 0.135(2) Uani 1.00 d . . . F(6) F -0.5944(6) -0.1286(6) -0.2269(2) 0.140(3) Uani 1.00 d . . . O(1) O 0.0053(3) -0.4567(4) -0.0523(1) 0.052(1) Uani 1.00 d . . . O(2) O 0.0547(2) -0.2368(3) -0.0468(1) 0.0403(8) Uani 1.00 d . . . N(1) N -0.2840(3) -0.0642(4) -0.1496(1) 0.0375(10) Uani 1.00 d . . . C(1) C -0.0158(4) -0.3391(5) -0.0471(2) 0.040(1) Uani 1.00 d . . . C(2) C -0.1169(4) -0.2877(4) -0.0445(2) 0.036(1) Uani 1.00 d . . . C(3) C -0.2090(4) -0.3605(5) -0.0542(2) 0.040(1) Uani 1.00 d . . . C(4) C -0.2910(4) -0.2668(5) -0.0549(2) 0.039(1) Uani 1.00 d . . . C(5) C -0.2500(4) -0.1361(5) -0.0429(1) 0.037(1) Uani 1.00 d . . . C(6) C -0.1417(4) -0.1458(4) -0.0362(1) 0.035(1) Uani 1.00 d . . . C(7) C -0.2182(5) -0.5110(5) -0.0553(2) 0.053(2) Uani 1.00 d . . . C(8) C -0.3120(4) -0.0135(5) -0.0310(2) 0.042(1) Uani 1.00 d . . . C(9) C -0.3125(5) -0.0213(6) 0.0221(2) 0.056(2) Uani 1.00 d . . . C(10) C -0.4254(4) -0.0229(6) -0.0569(2) 0.055(2) Uani 1.00 d . . . C(11) C -0.2647(4) 0.1197(5) -0.0415(2) 0.048(1) Uani 1.00 d . . . C(12) C 0.1212(3) -0.2568(5) -0.0812(2) 0.040(1) Uani 1.00 d . . . C(13) C 0.0594(3) -0.2620(5) -0.1295(2) 0.037(1) Uani 1.00 d . . . C(14) C 0.0110(3) 0.0179(5) -0.1200(2) 0.035(1) Uani 1.00 d . . . C(15) C 0.1089(4) 0.0505(5) -0.1309(2) 0.042(1) Uani 1.00 d . . . C(16) C 0.1535(4) 0.1722(5) -0.1144(2) 0.050(1) Uani 1.00 d . . . C(17) C 0.1034(5) 0.2615(6) -0.0898(2) 0.053(1) Uani 1.00 d . . . C(18) C 0.0065(5) 0.2314(5) -0.0803(2) 0.052(1) Uani 1.00 d . . . C(19) C -0.0393(4) 0.1102(5) -0.0955(2) 0.043(1) Uani 1.00 d . . . C(20) C -0.0670(3) -0.1155(5) -0.2028(1) 0.035(1) Uani 1.00 d . . . C(21) C -0.0323(4) -0.2061(5) -0.2329(2) 0.044(1) Uani 1.00 d . . . C(22) C -0.0533(4) -0.1831(6) -0.2813(2) 0.052(1) Uani 1.00 d . . . C(23) C -0.1097(4) -0.0725(6) -0.2987(2) 0.049(1) Uani 1.00 d . . . C(24) C -0.1432(4) 0.0192(5) -0.2688(2) 0.045(1) Uani 1.00 d . . . C(25) C -0.1216(3) -0.0016(5) -0.2214(2) 0.039(1) Uani 1.00 d . . . C(26) C -0.1637(4) -0.4871(6) -0.1818(2) 0.057(2) Uani 1.00 d . . . C(27) C -0.3661(4) -0.4522(6) -0.1632(2) 0.054(2) Uani 1.00 d . . . C(28) C -0.2973(5) -0.2885(6) -0.2282(2) 0.056(2) Uani 1.00 d . . . C(29) C -0.3354(4) 0.0125(5) -0.1706(2) 0.045(1) Uani 1.00 d . . . C(30) C -0.4027(5) 0.1075(8) -0.1979(3) 0.079(2) Uani 1.00 d . . . C(31) C -0.400(1) -0.029(5) -0.400(2) 0.41(3) Uani 0.50 d P . . H(1) H -0.3619 -0.2881 -0.0623 0.0466 Uiso 1.00 calc . . . H(2) H -0.0941 -0.0744 -0.0279 0.0421 Uiso 1.00 calc . . . H(3) H -0.2613 -0.5380 -0.0832 0.0635 Uiso 1.00 calc . . . H(4) H -0.2469 -0.5408 -0.0292 0.0635 Uiso 1.00 calc . . . H(5) H -0.1521 -0.5499 -0.0542 0.0635 Uiso 1.00 calc . . . H(6) H -0.3423 -0.1043 0.0292 0.0667 Uiso 1.00 calc . . . H(7) H -0.3514 0.0517 0.0312 0.0667 Uiso 1.00 calc . . . H(8) H -0.2441 -0.0160 0.0383 0.0667 Uiso 1.00 calc . . . H(9) H -0.4263 -0.0167 -0.0895 0.0658 Uiso 1.00 calc . . . H(10) H -0.4644 0.0490 -0.0472 0.0658 Uiso 1.00 calc . . . H(11) H -0.4542 -0.1068 -0.0499 0.0658 Uiso 1.00 calc . . . H(12) H -0.1958 0.1236 -0.0259 0.0581 Uiso 1.00 calc . . . H(13) H -0.3028 0.1918 -0.0312 0.0581 Uiso 1.00 calc . . . H(14) H -0.2660 0.1275 -0.0741 0.0581 Uiso 1.00 calc . . . H(15) H 0.1574 -0.3394 -0.0749 0.0480 Uiso 1.00 calc . . . H(16) H 0.1687 -0.1842 -0.0793 0.0480 Uiso 1.00 calc . . . H(17) H 0.1040 -0.2417 -0.1511 0.0442 Uiso 1.00 calc . . . H(18) H 0.0335 -0.3511 -0.1349 0.0442 Uiso 1.00 calc . . . H(19) H 0.1429 -0.0089 -0.1489 0.0500 Uiso 1.00 calc . . . H(20) H 0.2202 0.1941 -0.1204 0.0604 Uiso 1.00 calc . . . H(21) H 0.1354 0.3443 -0.0792 0.0641 Uiso 1.00 calc . . . H(22) H -0.0283 0.2936 -0.0635 0.0626 Uiso 1.00 calc . . . H(23) H -0.1058 0.0896 -0.0891 0.0511 Uiso 1.00 calc . . . H(24) H 0.0056 -0.2836 -0.2209 0.0530 Uiso 1.00 calc . . . H(25) H -0.0284 -0.2443 -0.3020 0.0627 Uiso 1.00 calc . . . H(26) H -0.1257 -0.0590 -0.3314 0.0593 Uiso 1.00 calc . . . H(27) H -0.1810 0.0966 -0.2809 0.0543 Uiso 1.00 calc . . . H(28) H -0.1442 0.0625 -0.2010 0.0469 Uiso 1.00 calc . . . H(29) H -0.1989 -0.5515 -0.2028 0.0679 Uiso 1.00 calc . . . H(30) H -0.1358 -0.5305 -0.1535 0.0679 Uiso 1.00 calc . . . H(31) H -0.1098 -0.4477 -0.1952 0.0679 Uiso 1.00 calc . . . H(32) H -0.4231 -0.3930 -0.1647 0.0652 Uiso 1.00 calc . . . H(33) H -0.3546 -0.4963 -0.1338 0.0652 Uiso 1.00 calc . . . H(34) H -0.3798 -0.5176 -0.1873 0.0652 Uiso 1.00 calc . . . H(35) H -0.2448 -0.2348 -0.2376 0.0673 Uiso 1.00 calc . . . H(36) H -0.3566 -0.2345 -0.2276 0.0673 Uiso 1.00 calc . . . H(37) H -0.3139 -0.3608 -0.2495 0.0673 Uiso 1.00 calc . . . H(38) H -0.3809 0.1969 -0.1896 0.0944 Uiso 1.00 calc . . . H(39) H -0.4708 0.0950 -0.1921 0.0944 Uiso 1.00 calc . . . H(40) H -0.4009 0.0933 -0.2300 0.0944 Uiso 1.00 calc . . . H(41) H -0.3448 -0.0139 -0.3750 0.4927 Uiso 0.50 calc P . . H(42) H -0.4513 0.0372 -0.3992 0.4927 Uiso 0.50 calc P . . 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) 0.0292(2) 0.0268(2) 0.0358(2) -0.0015(1) 0.0032(1) -0.0026(1) Cl(1) 0.153(6) 0.081(3) 0.34(1) -0.004(4) 0.141(7) -0.059(5) Cl(2) 0.126(5) 0.195(7) 0.160(6) -0.066(5) 0.064(4) -0.060(5) P(1) 0.0296(5) 0.0277(5) 0.0357(5) 0.0003(4) 0.0036(4) -0.0035(4) P(2) 0.0376(6) 0.0343(6) 0.0465(6) -0.0054(5) 0.0013(5) -0.0096(5) P(3) 0.0463(8) 0.0599(9) 0.0648(9) -0.0089(7) 0.0081(7) -0.0026(7) F(1) 0.141(5) 0.129(5) 0.121(4) 0.020(4) 0.081(4) 0.034(4) F(2) 0.090(3) 0.063(2) 0.098(3) -0.015(2) 0.001(2) -0.014(2) F(3) 0.072(3) 0.133(5) 0.182(6) 0.019(3) -0.056(4) -0.082(4) F(4) 0.139(5) 0.063(3) 0.152(5) -0.012(3) 0.040(4) -0.022(3) F(5) 0.086(4) 0.111(4) 0.182(6) 0.003(3) -0.049(4) 0.030(4) F(6) 0.243(8) 0.099(4) 0.100(4) -0.028(5) 0.089(5) -0.002(3) O(1) 0.056(2) 0.030(2) 0.072(2) 0.008(2) 0.014(2) 0.006(2) O(2) 0.037(2) 0.035(2) 0.047(2) 0.003(1) 0.001(1) 0.000(1) N(1) 0.035(2) 0.038(2) 0.040(2) 0.000(2) 0.007(2) -0.002(2) C(1) 0.043(2) 0.035(2) 0.039(2) 0.002(2) 0.001(2) 0.002(2) C(2) 0.040(2) 0.031(2) 0.035(2) 0.000(2) 0.003(2) 0.002(2) C(3) 0.045(2) 0.032(2) 0.042(2) -0.004(2) 0.009(2) 0.005(2) C(4) 0.036(2) 0.037(2) 0.044(2) -0.007(2) 0.011(2) -0.002(2) C(5) 0.040(2) 0.039(2) 0.033(2) -0.002(2) 0.008(2) -0.001(2) C(6) 0.043(2) 0.032(2) 0.031(2) -0.001(2) 0.006(2) -0.002(2) C(7) 0.061(3) 0.038(3) 0.061(3) -0.006(2) 0.013(3) 0.004(2) C(8) 0.036(2) 0.045(3) 0.045(2) 0.005(2) 0.010(2) -0.005(2) C(9) 0.062(3) 0.060(3) 0.047(3) 0.004(3) 0.015(3) -0.003(2) C(10) 0.043(3) 0.062(3) 0.058(3) 0.009(3) 0.004(2) -0.006(3) C(11) 0.047(3) 0.041(3) 0.058(3) 0.006(2) 0.014(2) -0.005(2) C(12) 0.033(2) 0.037(2) 0.046(2) 0.006(2) -0.003(2) 0.000(2) C(13) 0.033(2) 0.032(2) 0.045(2) 0.007(2) 0.004(2) -0.005(2) C(14) 0.035(2) 0.032(2) 0.037(2) -0.002(2) 0.001(2) 0.000(2) C(15) 0.034(2) 0.039(2) 0.051(3) -0.004(2) 0.003(2) 0.001(2) C(16) 0.050(3) 0.040(3) 0.056(3) -0.008(2) -0.005(2) 0.010(2) C(17) 0.067(4) 0.036(3) 0.052(3) -0.012(3) -0.005(3) 0.000(2) C(18) 0.080(4) 0.029(2) 0.047(3) 0.002(2) 0.010(3) -0.004(2) C(19) 0.047(3) 0.032(2) 0.049(3) 0.002(2) 0.009(2) -0.002(2) C(20) 0.030(2) 0.040(2) 0.035(2) -0.001(2) 0.005(2) 0.002(2) C(21) 0.046(3) 0.041(3) 0.044(2) 0.006(2) 0.002(2) -0.006(2) C(22) 0.056(3) 0.060(3) 0.040(2) 0.004(3) 0.007(2) -0.011(2) C(23) 0.052(3) 0.055(3) 0.040(2) -0.004(2) 0.005(2) 0.003(2) C(24) 0.043(3) 0.044(3) 0.047(3) -0.002(2) 0.001(2) 0.008(2) C(25) 0.035(2) 0.037(2) 0.045(2) -0.002(2) 0.008(2) 0.001(2) C(26) 0.053(3) 0.046(3) 0.070(3) -0.003(2) 0.007(3) -0.021(3) C(27) 0.042(3) 0.051(3) 0.068(3) -0.012(2) 0.006(2) -0.006(3) C(28) 0.056(3) 0.059(4) 0.047(3) -0.017(3) -0.009(2) -0.007(2) C(29) 0.043(3) 0.045(3) 0.048(3) 0.001(2) 0.010(2) 0.011(2) C(30) 0.058(4) 0.075(5) 0.101(5) 0.016(3) 0.007(4) 0.044(4) C(31) 0.028(8) 0.48(7) 0.7(1) 0.00(2) 0.02(2) -0.56(8) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00476|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6583 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0532 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0934 _refine_ls_wR_factor_gt 0.0934 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_shift/su_max 3.5430 _refine_ls_shift/su_mean 0.1080 _refine_diff_density_min -0.56 _refine_diff_density_max 1.75 #------------------------------------------------------------------------------ _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) 2.348(1) 1_555 1_555 yes Ru(1) P(2) 2.331(1) 1_555 1_555 yes Ru(1) N(1) 2.048(4) 1_555 1_555 yes Ru(1) C(2) 2.175(4) 1_555 1_555 yes Ru(1) C(3) 2.246(4) 1_555 1_555 yes Ru(1) C(4) 2.252(5) 1_555 1_555 yes Ru(1) C(5) 2.279(4) 1_555 1_555 yes Ru(1) C(6) 2.230(4) 1_555 1_555 yes Cl(1) C(31) 1.55(5) 1_555 1_555 yes Cl(2) C(31) 1.75(6) 1_555 1_555 yes P(1) C(13) 1.861(4) 1_555 1_555 yes P(1) C(14) 1.838(4) 1_555 1_555 yes P(1) C(20) 1.830(4) 1_555 1_555 yes P(2) C(26) 1.819(6) 1_555 1_555 yes P(2) C(27) 1.816(6) 1_555 1_555 yes P(2) C(28) 1.817(6) 1_555 1_555 yes P(3) F(1) 1.562(5) 1_555 1_555 yes P(3) F(2) 1.596(4) 1_555 1_555 yes P(3) F(3) 1.551(5) 1_555 1_555 yes P(3) F(4) 1.575(5) 1_555 1_555 yes P(3) F(5) 1.580(5) 1_555 1_555 yes P(3) F(6) 1.600(5) 1_555 1_555 yes O(1) C(1) 1.213(6) 1_555 1_555 yes O(2) C(1) 1.375(6) 1_555 1_555 yes O(2) C(12) 1.451(6) 1_555 1_555 yes N(1) C(29) 1.129(6) 1_555 1_555 yes C(1) C(2) 1.444(7) 1_555 1_555 yes C(2) C(3) 1.403(6) 1_555 1_555 yes C(2) C(6) 1.472(6) 1_555 1_555 yes C(3) C(4) 1.424(7) 1_555 1_555 yes C(3) C(7) 1.496(7) 1_555 1_555 yes C(4) C(5) 1.424(7) 1_555 1_555 yes C(4) H(1) 0.950 1_555 1_555 no C(5) C(6) 1.416(6) 1_555 1_555 yes C(5) C(8) 1.536(6) 1_555 1_555 yes C(6) H(2) 0.950 1_555 1_555 no C(7) H(3) 0.950 1_555 1_555 no C(7) H(4) 0.950 1_555 1_555 no C(7) H(5) 0.950 1_555 1_555 no C(8) C(9) 1.548(7) 1_555 1_555 yes C(8) C(10) 1.566(7) 1_555 1_555 yes C(8) C(11) 1.513(7) 1_555 1_555 yes C(9) H(6) 0.950 1_555 1_555 no C(9) H(7) 0.950 1_555 1_555 no C(9) H(8) 0.950 1_555 1_555 no C(10) H(9) 0.950 1_555 1_555 no C(10) H(10) 0.950 1_555 1_555 no C(10) H(11) 0.950 1_555 1_555 no C(11) H(12) 0.950 1_555 1_555 no C(11) H(13) 0.950 1_555 1_555 no C(11) H(14) 0.950 1_555 1_555 no C(12) C(13) 1.509(6) 1_555 1_555 yes C(12) H(15) 0.950 1_555 1_555 no C(12) H(16) 0.950 1_555 1_555 no C(13) H(17) 0.950 1_555 1_555 no C(13) H(18) 0.950 1_555 1_555 no C(14) C(15) 1.419(6) 1_555 1_555 yes C(14) C(19) 1.394(7) 1_555 1_555 yes C(15) C(16) 1.392(7) 1_555 1_555 yes C(15) H(19) 0.950 1_555 1_555 no C(16) C(17) 1.377(9) 1_555 1_555 yes C(16) H(20) 0.950 1_555 1_555 no C(17) C(18) 1.387(9) 1_555 1_555 yes C(17) H(21) 0.950 1_555 1_555 no C(18) C(19) 1.384(7) 1_555 1_555 yes C(18) H(22) 0.950 1_555 1_555 no C(19) H(23) 0.950 1_555 1_555 no C(20) C(21) 1.383(6) 1_555 1_555 yes C(20) C(25) 1.400(6) 1_555 1_555 yes C(21) C(22) 1.413(7) 1_555 1_555 yes C(21) H(24) 0.950 1_555 1_555 no C(22) C(23) 1.374(8) 1_555 1_555 yes C(22) H(25) 0.950 1_555 1_555 no C(23) C(24) 1.381(8) 1_555 1_555 yes C(23) H(26) 0.950 1_555 1_555 no C(24) C(25) 1.380(7) 1_555 1_555 yes C(24) H(27) 0.950 1_555 1_555 no C(25) H(28) 0.950 1_555 1_555 no C(26) H(29) 0.950 1_555 1_555 no C(26) H(30) 0.950 1_555 1_555 no C(26) H(31) 0.950 1_555 1_555 no C(27) H(32) 0.950 1_555 1_555 no C(27) H(33) 0.950 1_555 1_555 no C(27) H(34) 0.950 1_555 1_555 no C(28) H(35) 0.950 1_555 1_555 no C(28) H(36) 0.950 1_555 1_555 no C(28) H(37) 0.950 1_555 1_555 no C(29) C(30) 1.442(8) 1_555 1_555 yes C(30) H(38) 0.950 1_555 1_555 no C(30) H(39) 0.950 1_555 1_555 no C(30) H(40) 0.950 1_555 1_555 no C(31) H(41) 0.950 1_555 1_555 no C(31) H(42) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Ru(1) P(2) 93.38(4) 1_555 1_555 1_555 yes P(1) Ru(1) N(1) 91.1(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 96.3(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 127.5(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 157.0(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 128.7(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(6) 97.1(1) 1_555 1_555 1_555 yes P(2) Ru(1) N(1) 86.1(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 118.3(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 93.7(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 103.3(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 137.9(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(6) 155.9(1) 1_555 1_555 1_555 yes N(1) Ru(1) C(2) 153.9(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(3) 141.2(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(4) 105.5(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(5) 93.3(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(6) 115.3(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 37.0(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 62.0(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.7(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(6) 39.0(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 36.9(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 61.8(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(6) 62.8(2) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 36.6(2) 1_555 1_555 1_555 yes C(4) Ru(1) C(6) 61.7(2) 1_555 1_555 1_555 yes C(5) Ru(1) C(6) 36.6(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(13) 116.2(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(14) 117.7(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(20) 116.6(1) 1_555 1_555 1_555 yes C(13) P(1) C(14) 101.7(2) 1_555 1_555 1_555 yes C(13) P(1) C(20) 102.5(2) 1_555 1_555 1_555 yes C(14) P(1) C(20) 99.3(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(26) 117.6(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(27) 113.9(2) 1_555 1_555 1_555 yes Ru(1) P(2) C(28) 118.8(2) 1_555 1_555 1_555 yes C(26) P(2) C(27) 102.6(3) 1_555 1_555 1_555 yes C(26) P(2) C(28) 102.4(3) 1_555 1_555 1_555 yes C(27) P(2) C(28) 98.8(3) 1_555 1_555 1_555 yes F(1) P(3) F(2) 92.1(3) 1_555 1_555 1_555 yes F(1) P(3) F(3) 91.0(4) 1_555 1_555 1_555 yes F(1) P(3) F(4) 89.3(3) 1_555 1_555 1_555 yes F(1) P(3) F(5) 86.6(4) 1_555 1_555 1_555 yes F(1) P(3) F(6) 176.5(4) 1_555 1_555 1_555 yes F(2) P(3) F(3) 88.8(3) 1_555 1_555 1_555 yes F(2) P(3) F(4) 178.5(3) 1_555 1_555 1_555 yes F(2) P(3) F(5) 90.9(3) 1_555 1_555 1_555 yes F(2) P(3) F(6) 89.0(3) 1_555 1_555 1_555 yes F(3) P(3) F(4) 90.8(3) 1_555 1_555 1_555 yes F(3) P(3) F(5) 177.5(4) 1_555 1_555 1_555 yes F(3) P(3) F(6) 92.4(4) 1_555 1_555 1_555 yes F(4) P(3) F(5) 89.6(3) 1_555 1_555 1_555 yes F(4) P(3) F(6) 89.6(3) 1_555 1_555 1_555 yes F(5) P(3) F(6) 90.1(4) 1_555 1_555 1_555 yes C(1) O(2) C(12) 112.4(4) 1_555 1_555 1_555 yes Ru(1) N(1) C(29) 176.6(4) 1_555 1_555 1_555 yes O(1) C(1) O(2) 122.6(5) 1_555 1_555 1_555 yes O(1) C(1) C(2) 125.4(5) 1_555 1_555 1_555 yes O(2) C(1) C(2) 111.8(4) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 114.3(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 74.3(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 72.5(2) 1_555 1_555 1_555 yes C(1) C(2) C(3) 126.0(4) 1_555 1_555 1_555 yes C(1) C(2) C(6) 125.3(4) 1_555 1_555 1_555 yes C(3) C(2) C(6) 108.4(4) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 68.8(3) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 71.8(3) 1_555 1_555 1_555 yes Ru(1) C(3) C(7) 132.6(4) 1_555 1_555 1_555 yes C(2) C(3) C(4) 107.5(4) 1_555 1_555 1_555 yes C(2) C(3) C(7) 125.5(5) 1_555 1_555 1_555 yes C(4) C(3) C(7) 126.2(5) 1_555 1_555 1_555 yes Ru(1) C(4) C(3) 71.3(3) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 72.7(3) 1_555 1_555 1_555 yes Ru(1) C(4) H(1) 122.3(4) 1_555 1_555 1_555 no C(3) C(4) C(5) 109.3(4) 1_555 1_555 1_555 yes C(3) C(4) H(1) 125.3(5) 1_555 1_555 1_555 no C(5) C(4) H(1) 125.3(5) 1_555 1_555 1_555 no Ru(1) C(5) C(4) 70.7(3) 1_555 1_555 1_555 yes Ru(1) C(5) C(6) 69.8(2) 1_555 1_555 1_555 yes Ru(1) C(5) C(8) 133.0(3) 1_555 1_555 1_555 yes C(4) C(5) C(6) 107.9(4) 1_555 1_555 1_555 yes C(4) C(5) C(8) 125.4(4) 1_555 1_555 1_555 yes C(6) C(5) C(8) 125.9(4) 1_555 1_555 1_555 yes Ru(1) C(6) C(2) 68.5(2) 1_555 1_555 1_555 yes Ru(1) C(6) C(5) 73.6(2) 1_555 1_555 1_555 yes Ru(1) C(6) H(2) 123.0(3) 1_555 1_555 1_555 no C(2) C(6) C(5) 106.8(4) 1_555 1_555 1_555 yes C(2) C(6) H(2) 126.6(4) 1_555 1_555 1_555 no C(5) C(6) H(2) 126.6(5) 1_555 1_555 1_555 no C(3) C(7) H(3) 109.5(5) 1_555 1_555 1_555 no C(3) C(7) H(4) 109.5(5) 1_555 1_555 1_555 no C(3) C(7) H(5) 109.5(5) 1_555 1_555 1_555 no H(3) C(7) H(4) 109.5(6) 1_555 1_555 1_555 no H(3) C(7) H(5) 109.5(6) 1_555 1_555 1_555 no H(4) C(7) H(5) 109.5(6) 1_555 1_555 1_555 no C(5) C(8) C(9) 106.0(4) 1_555 1_555 1_555 yes C(5) C(8) C(10) 110.3(4) 1_555 1_555 1_555 yes C(5) C(8) C(11) 113.0(4) 1_555 1_555 1_555 yes C(9) C(8) C(10) 108.6(4) 1_555 1_555 1_555 yes C(9) C(8) C(11) 108.4(4) 1_555 1_555 1_555 yes C(10) C(8) C(11) 110.4(4) 1_555 1_555 1_555 yes C(8) C(9) H(6) 109.5(5) 1_555 1_555 1_555 no C(8) C(9) H(7) 109.5(5) 1_555 1_555 1_555 no C(8) C(9) H(8) 109.5(5) 1_555 1_555 1_555 no H(6) C(9) H(7) 109.5(6) 1_555 1_555 1_555 no H(6) C(9) H(8) 109.5(6) 1_555 1_555 1_555 no H(7) C(9) H(8) 109.5(6) 1_555 1_555 1_555 no C(8) C(10) H(9) 109.5(5) 1_555 1_555 1_555 no C(8) C(10) H(10) 109.5(5) 1_555 1_555 1_555 no C(8) C(10) H(11) 109.5(5) 1_555 1_555 1_555 no H(9) C(10) H(10) 109.5(6) 1_555 1_555 1_555 no H(9) C(10) H(11) 109.5(6) 1_555 1_555 1_555 no H(10) C(10) H(11) 109.5(6) 1_555 1_555 1_555 no C(8) C(11) H(12) 109.5(5) 1_555 1_555 1_555 no C(8) C(11) H(13) 109.5(5) 1_555 1_555 1_555 no C(8) C(11) H(14) 109.5(5) 1_555 1_555 1_555 no H(12) C(11) H(13) 109.5(5) 1_555 1_555 1_555 no H(12) C(11) H(14) 109.5(5) 1_555 1_555 1_555 no H(13) C(11) H(14) 109.5(5) 1_555 1_555 1_555 no O(2) C(12) C(13) 110.7(3) 1_555 1_555 1_555 yes O(2) C(12) H(15) 109.2(4) 1_555 1_555 1_555 no O(2) C(12) H(16) 109.2(4) 1_555 1_555 1_555 no C(13) C(12) H(15) 109.2(4) 1_555 1_555 1_555 no C(13) C(12) H(16) 109.2(4) 1_555 1_555 1_555 no H(15) C(12) H(16) 109.5(4) 1_555 1_555 1_555 no P(1) C(13) C(12) 114.8(3) 1_555 1_555 1_555 yes P(1) C(13) H(17) 108.1(4) 1_555 1_555 1_555 no P(1) C(13) H(18) 108.1(3) 1_555 1_555 1_555 no C(12) C(13) H(17) 108.1(4) 1_555 1_555 1_555 no C(12) C(13) H(18) 108.1(4) 1_555 1_555 1_555 no H(17) C(13) H(18) 109.5(4) 1_555 1_555 1_555 no P(1) C(14) C(15) 120.0(4) 1_555 1_555 1_555 yes P(1) C(14) C(19) 120.4(4) 1_555 1_555 1_555 yes C(15) C(14) C(19) 119.7(4) 1_555 1_555 1_555 yes C(14) C(15) C(16) 118.0(5) 1_555 1_555 1_555 yes C(14) C(15) H(19) 121.0(5) 1_555 1_555 1_555 no C(16) C(15) H(19) 121.0(5) 1_555 1_555 1_555 no C(15) C(16) C(17) 121.5(5) 1_555 1_555 1_555 yes C(15) C(16) H(20) 119.2(6) 1_555 1_555 1_555 no C(17) C(16) H(20) 119.2(5) 1_555 1_555 1_555 no C(16) C(17) C(18) 120.4(5) 1_555 1_555 1_555 yes C(16) C(17) H(21) 119.8(6) 1_555 1_555 1_555 no C(18) C(17) H(21) 119.8(6) 1_555 1_555 1_555 no C(17) C(18) C(19) 119.5(5) 1_555 1_555 1_555 yes C(17) C(18) H(22) 120.3(5) 1_555 1_555 1_555 no C(19) C(18) H(22) 120.3(6) 1_555 1_555 1_555 no C(14) C(19) C(18) 120.8(5) 1_555 1_555 1_555 yes C(14) C(19) H(23) 119.6(5) 1_555 1_555 1_555 no C(18) C(19) H(23) 119.6(5) 1_555 1_555 1_555 no P(1) C(20) C(21) 122.8(4) 1_555 1_555 1_555 yes P(1) C(20) C(25) 118.2(3) 1_555 1_555 1_555 yes C(21) C(20) C(25) 118.9(4) 1_555 1_555 1_555 yes C(20) C(21) C(22) 119.8(5) 1_555 1_555 1_555 yes C(20) C(21) H(24) 120.1(5) 1_555 1_555 1_555 no C(22) C(21) H(24) 120.1(5) 1_555 1_555 1_555 no C(21) C(22) C(23) 120.2(5) 1_555 1_555 1_555 yes C(21) C(22) H(25) 119.9(6) 1_555 1_555 1_555 no C(23) C(22) H(25) 119.9(5) 1_555 1_555 1_555 no C(22) C(23) C(24) 120.2(5) 1_555 1_555 1_555 yes C(22) C(23) H(26) 119.9(6) 1_555 1_555 1_555 no C(24) C(23) H(26) 119.9(6) 1_555 1_555 1_555 no C(23) C(24) C(25) 120.0(5) 1_555 1_555 1_555 yes C(23) C(24) H(27) 120.0(5) 1_555 1_555 1_555 no C(25) C(24) H(27) 120.0(5) 1_555 1_555 1_555 no C(20) C(25) C(24) 121.0(5) 1_555 1_555 1_555 yes C(20) C(25) H(28) 119.5(4) 1_555 1_555 1_555 no C(24) C(25) H(28) 119.5(5) 1_555 1_555 1_555 no P(2) C(26) H(29) 109.5(5) 1_555 1_555 1_555 no P(2) C(26) H(30) 109.5(5) 1_555 1_555 1_555 no P(2) C(26) H(31) 109.5(5) 1_555 1_555 1_555 no H(29) C(26) H(30) 109.5(6) 1_555 1_555 1_555 no H(29) C(26) H(31) 109.5(6) 1_555 1_555 1_555 no H(30) C(26) H(31) 109.5(6) 1_555 1_555 1_555 no P(2) C(27) H(32) 109.5(5) 1_555 1_555 1_555 no P(2) C(27) H(33) 109.5(4) 1_555 1_555 1_555 no P(2) C(27) H(34) 109.5(5) 1_555 1_555 1_555 no H(32) C(27) H(33) 109.5(6) 1_555 1_555 1_555 no H(32) C(27) H(34) 109.5(6) 1_555 1_555 1_555 no H(33) C(27) H(34) 109.5(6) 1_555 1_555 1_555 no P(2) C(28) H(35) 109.5(4) 1_555 1_555 1_555 no P(2) C(28) H(36) 109.5(5) 1_555 1_555 1_555 no P(2) C(28) H(37) 109.5(5) 1_555 1_555 1_555 no H(35) C(28) H(36) 109.5(6) 1_555 1_555 1_555 no H(35) C(28) H(37) 109.5(6) 1_555 1_555 1_555 no H(36) C(28) H(37) 109.5(5) 1_555 1_555 1_555 no N(1) C(29) C(30) 178.5(6) 1_555 1_555 1_555 yes C(29) C(30) H(38) 109.5(7) 1_555 1_555 1_555 no C(29) C(30) H(39) 109.5(6) 1_555 1_555 1_555 no C(29) C(30) H(40) 109.5(7) 1_555 1_555 1_555 no H(38) C(30) H(39) 109.5(8) 1_555 1_555 1_555 no H(38) C(30) H(40) 109.5(7) 1_555 1_555 1_555 no H(39) C(30) H(40) 109.5(8) 1_555 1_555 1_555 no Cl(1) C(31) Cl(2) 113(1) 1_555 1_555 1_555 yes Cl(1) C(31) H(41) 108(6) 1_555 1_555 1_555 no Cl(1) C(31) H(42) 108(2) 1_555 1_555 1_555 no Cl(2) C(31) H(41) 108(2) 1_555 1_555 1_555 no Cl(2) C(31) H(42) 108(5) 1_555 1_555 1_555 no H(41) C(31) H(42) 109(1) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru(1) P(1) C(13) C(12) -77.7(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(14) C(15) 169.5(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(14) C(19) -12.7(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(20) C(21) -105.6(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(20) C(25) 71.0(4) 1_555 1_555 1_555 1_555 yes Ru(1) N(1) C(29) C(30) -63(25) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) O(1) -97.6(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) O(2) 77.4(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -61.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(7) 127.9(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(6) C(5) 64.1(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) -108.8(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) 65.0(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -63.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 59.8(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(7) -129.9(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(6) -60.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(8) 129.6(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 62.3(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(6) C(2) -60.8(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(8) C(9) -175.6(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(8) C(10) 67.0(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(8) C(11) -57.0(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(6) C(2) C(1) 107.7(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(6) C(2) C(3) -66.2(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(6) C(5) C(4) 60.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(6) C(5) C(8) -129.1(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(26) 55.2(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(27) 175.2(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) C(28) -69.1(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) N(1) C(29) -175(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) -28.0(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) -150.9(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) 93.5(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) 37.6(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 155.5(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(7) -81.7(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -57.3(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) 60.8(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) -154.1(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(6) -35.7(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(8) 85.2(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(6) C(2) -91.2(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(6) C(5) 152.7(2) 1_555 1_555 1_555 1_555 yes P(1) C(13) C(12) O(2) 38.0(5) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(15) C(16) -178.9(4) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(19) C(18) -180.0(4) 1_555 1_555 1_555 1_555 yes P(1) C(20) C(21) C(22) 175.8(4) 1_555 1_555 1_555 1_555 yes P(1) C(20) C(25) C(24) -175.1(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(13) -79.1(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(14) 159.9(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(20) 41.9(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) N(1) C(29) 91(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) 69.3(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -53.6(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) -169.2(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 134.7(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -107.4(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(7) 15.5(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 78.2(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) -163.7(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) 24.0(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(6) 142.5(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(8) -96.7(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(6) C(2) 23.8(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(6) C(5) -92.3(4) 1_555 1_555 1_555 1_555 yes O(1) C(1) O(2) C(12) 39.5(6) 1_555 1_555 1_555 1_555 yes O(1) C(1) C(2) C(3) -9.9(8) 1_555 1_555 1_555 1_555 yes O(1) C(1) C(2) C(6) 177.2(5) 1_555 1_555 1_555 1_555 yes O(2) C(1) C(2) C(3) 165.1(4) 1_555 1_555 1_555 1_555 yes O(2) C(1) C(2) C(6) -7.8(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(13) -165.2(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(14) 73.7(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(20) -44.2(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(2) C(26) 146.1(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(2) C(27) -93.9(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(2) C(28) 21.8(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(1) -133.6(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(3) 103.5(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(6) -12.1(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(2) -136.9(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(4) -19.0(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(7) 103.8(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(3) 167.8(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(5) -74.1(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(4) 111.8(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(6) -129.7(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(8) -8.9(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(6) C(2) 174.2(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(6) C(5) 58.1(3) 1_555 1_555 1_555 1_555 yes C(1) O(2) C(12) C(13) 60.4(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) 122.9(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) 159.8(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -158.6(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(6) -121.5(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -170.5(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(7) 19.1(8) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(6) C(5) 171.9(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(13) 39.8(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(14) -81.2(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(20) 160.9(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(26) -43.8(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(27) 76.2(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(2) C(28) -168.0(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) N(1) C(29) -68(7) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 117.9(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(7) -119.3(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -37.0(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 81.1(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -78.9(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(6) 39.5(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(8) 160.3(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(6) C(5) -116.1(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) O(2) C(12) -135.7(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -117.9(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -81.2(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(6) -39.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -3.4(5) 1_555 1_555 1_555 1_555 yes C(2) C(6) Ru(1) C(3) 37.6(3) 1_555 1_555 1_555 1_555 yes C(2) C(6) Ru(1) C(4) 79.5(3) 1_555 1_555 1_555 1_555 yes C(2) C(6) Ru(1) C(5) 116.1(4) 1_555 1_555 1_555 1_555 yes C(2) C(6) C(5) C(4) -0.1(5) 1_555 1_555 1_555 1_555 yes C(2) C(6) C(5) C(8) 170.1(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(13) 18.2(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(14) -102.8(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(20) 139.3(2) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(26) -72.8(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(27) 47.2(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(2) C(28) 163.0(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) N(1) C(29) 0(7) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) -115.6(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 118.1(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -37.0(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(6) 81.5(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(8) -157.7(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(6) C(5) -78.5(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 37.0(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 78.5(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(6) 115.6(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(6) C(5) -2.0(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -118.1(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(6) -81.5(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 2.1(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(8) -168.1(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(13) 57.8(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(14) -63.2(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(20) 178.9(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(26) -108.9(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(27) 11.1(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(2) C(28) 126.9(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) N(1) C(29) -11(6) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) -78.6(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(3) C(7) 122.8(6) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(5) C(6) 118.4(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(5) C(8) -120.7(5) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(6) C(5) -36.6(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 36.7(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(6) 78.2(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 3.3(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) Ru(1) C(6) -118.4(4) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(8) C(9) 88.3(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(8) C(10) -29.0(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(8) C(11) -153.1(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(13) 99.6(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(14) -21.4(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(20) -139.3(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(26) -123.3(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(27) -3.3(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(2) C(28) 112.4(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) N(1) C(29) -46(6) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -37.1(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(3) C(7) 159.5(6) 1_555 1_555 1_555 1_555 yes C(5) C(4) Ru(1) C(6) 36.6(3) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(7) 166.9(5) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) P(1) C(13) 79.1(2) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) P(1) C(14) -41.9(2) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) P(1) C(20) -159.8(2) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) P(2) C(26) -60.6(4) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) P(2) C(27) 59.4(4) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) P(2) C(28) 175.2(4) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) N(1) C(29) -76(6) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) C(3) C(7) -159.0(6) 1_555 1_555 1_555 1_555 yes C(6) Ru(1) C(5) C(8) 120.8(5) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(3) C(7) -167.1(5) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(8) C(9) -80.2(6) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(8) C(10) 162.4(5) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(8) C(11) 38.4(6) 1_555 1_555 1_555 1_555 yes C(12) C(13) P(1) C(14) 51.5(4) 1_555 1_555 1_555 1_555 yes C(12) C(13) P(1) C(20) 153.9(4) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(14) C(15) 41.2(4) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(14) C(19) -140.9(4) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(20) C(21) 22.5(4) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(20) C(25) -160.9(4) 1_555 1_555 1_555 1_555 yes C(14) P(1) C(20) C(21) 126.9(4) 1_555 1_555 1_555 1_555 yes C(14) P(1) C(20) C(25) -56.6(4) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) -2.5(8) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(18) C(17) 0.3(8) 1_555 1_555 1_555 1_555 yes C(15) C(14) P(1) C(20) -63.7(4) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(19) C(18) -2.1(7) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 0.6(8) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(14) C(19) 3.2(7) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 0.5(8) 1_555 1_555 1_555 1_555 yes C(19) C(14) P(1) C(20) 114.1(4) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) -1.2(8) 1_555 1_555 1_555 1_555 yes C(20) C(25) C(24) C(23) -0.7(8) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(25) C(24) 1.6(7) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 2.2(9) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(20) C(25) -0.7(7) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) -1.2(8) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #===END data_[(2-Me-4-t-Bu-2C5H2COOC2H4PPh2)Ru(AN){P(OPh)3}](PF6) complex 2n-1 _database_code_CSD 147983 #------------------------------------------------------------------------------ _audit_creation_date 'Thu Aug 3 03:19:20 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 988.84 _chemical_formula_analytical ? _chemical_formula_sum 'C45 H46 F6 N O5 P3 Ru ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.9106(9) _cell_length_b 18.985(2) _cell_length_c 24.077(2) _cell_angle_alpha 90 _cell_angle_beta 98.299(8) _cell_angle_gamma 90 _cell_volume 4482.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 203.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.5 _cell_measurement_theta_max 13.5 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2024.00 _exptl_absorpt_coefficient_mu 0.527 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.974 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 203.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.64 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 2 -4 -1 4 2 -2 -2 0 _diffrn_reflns_number 10865 _reflns_number_total 10275 _reflns_number_gt 5989 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.044 _diffrn_reflns_av_sigmaI/netI 0.155 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.09816 _diffrn_orient_matrix_UB_12 -0.00092 _diffrn_orient_matrix_UB_13 0.00539 _diffrn_orient_matrix_UB_21 0.01890 _diffrn_orient_matrix_UB_22 0.03609 _diffrn_orient_matrix_UB_23 0.03038 _diffrn_orient_matrix_UB_31 -0.02012 _diffrn_orient_matrix_UB_32 0.03835 _diffrn_orient_matrix_UB_33 -0.02845 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.96125(5) 0.82885(3) 0.59913(2) 0.0257(1) Uani 1.00 d . . . P(1) P 1.0021(2) 0.79714(9) 0.50838(7) 0.0268(4) Uani 1.00 d . . . P(2) P 1.0461(2) 0.72753(9) 0.63589(7) 0.0294(4) Uani 1.00 d . . . P(3) P 0.4076(2) 0.7722(1) 0.88077(10) 0.0542(7) Uani 1.00 d . . . F(1) F 0.2818(10) 0.8103(4) 0.8979(4) 0.146(4) Uani 1.00 d . . . F(2) F 0.3172(9) 0.7054(4) 0.8746(4) 0.130(4) Uani 1.00 d . . . F(3) F 0.3598(8) 0.7940(5) 0.8190(3) 0.114(3) Uani 1.00 d . . . F(4) F 0.492(1) 0.8417(6) 0.8864(5) 0.187(5) Uani 1.00 d . . . F(5) F 0.4533(10) 0.7504(9) 0.9422(3) 0.229(6) Uani 1.00 d . . . F(6) F 0.5325(9) 0.7363(6) 0.8629(5) 0.179(5) Uani 1.00 d . . . O(1) O 1.3259(5) 0.9007(3) 0.5950(2) 0.048(2) Uani 1.00 d . . . O(2) O 1.1698(5) 0.9282(2) 0.5203(2) 0.035(1) Uani 1.00 d . . . O(3) O 0.9783(6) 0.6571(3) 0.6094(2) 0.049(2) Uani 1.00 d . . . O(4) O 1.2053(5) 0.7161(2) 0.6303(2) 0.035(1) Uani 1.00 d . . . O(5) O 1.0556(5) 0.7142(3) 0.7023(2) 0.037(1) Uani 1.00 d . . . N(1) N 0.7739(6) 0.7824(3) 0.5833(2) 0.034(2) Uani 1.00 d . . . C(1) C 1.0939(7) 0.9204(3) 0.6075(3) 0.031(2) Uani 1.00 d . . . C(2) C 1.0964(7) 0.8929(3) 0.6624(3) 0.031(2) Uani 1.00 d . . . C(3) C 0.9606(8) 0.8981(3) 0.6749(3) 0.035(2) Uani 1.00 d . . . C(4) C 0.8766(7) 0.9329(3) 0.6300(3) 0.033(2) Uani 1.00 d . . . C(5) C 0.9577(7) 0.9454(3) 0.5875(3) 0.032(2) Uani 1.00 d . . . C(6) C 1.2186(8) 0.8697(4) 0.7019(3) 0.041(2) Uani 1.00 d . . . C(7) C 0.7323(8) 0.9582(4) 0.6316(3) 0.040(2) Uani 1.00 d . . . C(8) C 0.747(1) 1.0321(4) 0.6582(4) 0.056(3) Uani 1.00 d . . . C(9) C 0.6479(8) 0.9617(4) 0.5745(4) 0.045(2) Uani 1.00 d . . . C(10) C 0.6581(9) 0.9121(5) 0.6708(4) 0.053(3) Uani 1.00 d . . . C(11) C 1.2102(7) 0.9167(4) 0.5757(3) 0.036(2) Uani 1.00 d . . . C(12) C 1.2306(7) 0.8776(4) 0.4858(3) 0.038(2) Uani 1.00 d . . . C(13) C 1.1814(7) 0.8037(4) 0.4973(3) 0.035(2) Uani 1.00 d . . . C(14) C 0.9096(7) 0.8474(3) 0.4496(3) 0.030(2) Uani 1.00 d . . . C(15) C 0.7893(8) 0.8813(4) 0.4559(3) 0.041(2) Uani 1.00 d . . . C(16) C 0.7151(9) 0.9155(4) 0.4105(4) 0.052(2) Uani 1.00 d . . . C(17) C 0.762(1) 0.9162(4) 0.3601(3) 0.051(2) Uani 1.00 d . . . C(18) C 0.8798(9) 0.8824(4) 0.3527(3) 0.050(2) Uani 1.00 d . . . C(19) C 0.9540(8) 0.8474(4) 0.3975(3) 0.039(2) Uani 1.00 d . . . C(20) C 0.9603(7) 0.7070(3) 0.4847(3) 0.030(2) Uani 1.00 d . . . C(21) C 1.0596(8) 0.6551(4) 0.4872(3) 0.043(2) Uani 1.00 d . . . C(22) C 1.025(1) 0.5867(4) 0.4676(4) 0.053(3) Uani 1.00 d . . . C(23) C 0.895(1) 0.5710(4) 0.4461(4) 0.055(3) Uani 1.00 d . . . C(24) C 0.7942(9) 0.6223(4) 0.4450(3) 0.048(2) Uani 1.00 d . . . C(25) C 0.8267(8) 0.6899(4) 0.4633(3) 0.039(2) Uani 1.00 d . . . C(26) C 0.9239(8) 0.5969(4) 0.6305(3) 0.037(2) Uani 1.00 d . . . C(27) C 0.986(1) 0.5619(5) 0.6770(4) 0.064(3) Uani 1.00 d . . . C(28) C 0.924(2) 0.5001(5) 0.6927(5) 0.096(5) Uani 1.00 d . . . C(29) C 0.810(2) 0.4752(6) 0.6630(6) 0.091(4) Uani 1.00 d . . . C(30) C 0.752(1) 0.5087(5) 0.6175(5) 0.067(3) Uani 1.00 d . . . C(31) C 0.8063(9) 0.5709(4) 0.6004(4) 0.050(2) Uani 1.00 d . . . C(32) C 1.2870(7) 0.6613(4) 0.6561(3) 0.037(2) Uani 1.00 d . . . C(33) C 1.3572(8) 0.6714(5) 0.7085(3) 0.047(2) Uani 1.00 d . . . C(34) C 1.4433(9) 0.6183(6) 0.7324(4) 0.060(3) Uani 1.00 d . . . C(35) C 1.457(1) 0.5572(6) 0.7039(5) 0.076(4) Uani 1.00 d . . . C(36) C 1.385(1) 0.5475(5) 0.6516(5) 0.073(3) Uani 1.00 d . . . C(37) C 1.2972(9) 0.6006(5) 0.6264(4) 0.055(3) Uani 1.00 d . . . C(38) C 0.9609(7) 0.7387(4) 0.7361(3) 0.036(2) Uani 1.00 d . . . C(39) C 1.0120(8) 0.7723(4) 0.7851(3) 0.039(2) Uani 1.00 d . . . C(40) C 0.920(1) 0.7986(5) 0.8189(3) 0.054(3) Uani 1.00 d . . . C(41) C 0.7817(9) 0.7913(5) 0.8032(4) 0.052(3) Uani 1.00 d . . . C(42) C 0.7337(9) 0.7558(5) 0.7554(4) 0.051(2) Uani 1.00 d . . . C(43) C 0.8213(8) 0.7284(4) 0.7206(3) 0.039(2) Uani 1.00 d . . . C(44) C 0.6672(8) 0.7587(4) 0.5764(4) 0.043(2) Uani 1.00 d . . . C(45) C 0.528(1) 0.7310(6) 0.5707(5) 0.078(4) Uani 1.00 d . . . H(1) H 0.9304 0.8810 0.7082 0.0416 Uiso 1.00 calc . . . H(2) H 0.9282 0.9665 0.5521 0.0383 Uiso 1.00 calc . . . H(3) H 1.2050 0.8229 0.7140 0.0494 Uiso 1.00 calc . . . H(4) H 1.2969 0.8711 0.6834 0.0494 Uiso 1.00 calc . . . H(5) H 1.2316 0.9002 0.7335 0.0494 Uiso 1.00 calc . . . H(6) H 0.7975 1.0290 0.6947 0.0671 Uiso 1.00 calc . . . H(7) H 0.7930 1.0622 0.6356 0.0671 Uiso 1.00 calc . . . H(8) H 0.6589 1.0508 0.6606 0.0671 Uiso 1.00 calc . . . H(9) H 0.5613 0.9815 0.5777 0.0537 Uiso 1.00 calc . . . H(10) H 0.6930 0.9902 0.5505 0.0537 Uiso 1.00 calc . . . H(11) H 0.6360 0.9156 0.5593 0.0537 Uiso 1.00 calc . . . H(12) H 0.5714 0.9320 0.6736 0.0630 Uiso 1.00 calc . . . H(13) H 0.6466 0.8658 0.6559 0.0630 Uiso 1.00 calc . . . H(14) H 0.7109 0.9102 0.7070 0.0630 Uiso 1.00 calc . . . H(15) H 1.2044 0.8888 0.4472 0.0461 Uiso 1.00 calc . . . H(16) H 1.3271 0.8796 0.4945 0.0461 Uiso 1.00 calc . . . H(17) H 1.2365 0.7865 0.5300 0.0416 Uiso 1.00 calc . . . H(18) H 1.1933 0.7748 0.4662 0.0416 Uiso 1.00 calc . . . H(19) H 0.7575 0.8813 0.4913 0.0488 Uiso 1.00 calc . . . H(20) H 0.6317 0.9382 0.4145 0.0624 Uiso 1.00 calc . . . H(21) H 0.7124 0.9408 0.3295 0.0613 Uiso 1.00 calc . . . H(22) H 0.9105 0.8829 0.3171 0.0598 Uiso 1.00 calc . . . H(23) H 1.0355 0.8234 0.3925 0.0464 Uiso 1.00 calc . . . H(24) H 1.1512 0.6659 0.5022 0.0511 Uiso 1.00 calc . . . H(25) H 1.0940 0.5514 0.4694 0.0637 Uiso 1.00 calc . . . H(26) H 0.8720 0.5252 0.4318 0.0662 Uiso 1.00 calc . . . H(27) H 0.7021 0.6107 0.4314 0.0573 Uiso 1.00 calc . . . H(28) H 0.7574 0.7247 0.4613 0.0472 Uiso 1.00 calc . . . H(29) H 1.0676 0.5791 0.6980 0.0766 Uiso 1.00 calc . . . H(30) H 0.9649 0.4753 0.7251 0.1150 Uiso 1.00 calc . . . H(31) H 0.7707 0.4331 0.6746 0.1091 Uiso 1.00 calc . . . H(32) H 0.6713 0.4900 0.5964 0.0801 Uiso 1.00 calc . . . H(33) H 0.7629 0.5953 0.5683 0.0606 Uiso 1.00 calc . . . H(34) H 1.3475 0.7139 0.7283 0.0563 Uiso 1.00 calc . . . H(35) H 1.4931 0.6247 0.7688 0.0726 Uiso 1.00 calc . . . H(36) H 1.5167 0.5213 0.7204 0.0907 Uiso 1.00 calc . . . H(37) H 1.3935 0.5046 0.6321 0.0878 Uiso 1.00 calc . . . H(38) H 1.2470 0.5945 0.5901 0.0665 Uiso 1.00 calc . . . H(39) H 1.1075 0.7775 0.7959 0.0470 Uiso 1.00 calc . . . H(40) H 0.9538 0.8217 0.8531 0.0645 Uiso 1.00 calc . . . H(41) H 0.7200 0.8109 0.8257 0.0621 Uiso 1.00 calc . . . H(42) H 0.6382 0.7496 0.7456 0.0613 Uiso 1.00 calc . . . H(43) H 0.7871 0.7035 0.6873 0.0471 Uiso 1.00 calc . . . H(44) H 0.4648 0.7683 0.5611 0.0930 Uiso 1.00 calc . . . H(45) H 0.5160 0.6962 0.5421 0.0930 Uiso 1.00 calc . . . H(46) H 0.5123 0.7107 0.6053 0.0930 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) 0.0277(3) 0.0240(3) 0.0256(3) -0.0019(2) 0.0044(2) 0.0013(2) P(1) 0.0293(8) 0.0248(8) 0.0265(8) -0.0006(7) 0.0047(6) 0.0000(7) P(2) 0.0337(9) 0.0256(8) 0.0290(9) -0.0019(7) 0.0051(7) 0.0050(7) P(3) 0.040(1) 0.080(2) 0.043(1) -0.005(1) 0.0051(9) 0.006(1) F(1) 0.163(8) 0.103(6) 0.202(10) 0.023(6) 0.133(8) -0.003(6) F(2) 0.154(8) 0.069(5) 0.178(9) -0.034(5) 0.068(7) -0.003(5) F(3) 0.097(5) 0.168(8) 0.073(5) -0.014(5) -0.006(4) 0.040(5) F(4) 0.186(10) 0.21(1) 0.177(10) -0.144(9) 0.057(8) -0.070(9) F(5) 0.110(7) 0.51(2) 0.059(5) -0.01(1) -0.007(5) 0.092(9) F(6) 0.121(7) 0.20(1) 0.24(1) 0.093(7) 0.123(8) 0.133(10) O(1) 0.034(3) 0.062(4) 0.046(3) -0.004(3) 0.001(2) 0.001(3) O(2) 0.035(3) 0.031(2) 0.039(3) -0.008(2) 0.011(2) -0.001(2) O(3) 0.086(4) 0.029(3) 0.028(3) -0.019(3) -0.002(3) 0.006(2) O(4) 0.038(3) 0.030(2) 0.038(3) 0.007(2) 0.010(2) 0.006(2) O(5) 0.037(3) 0.044(3) 0.029(2) 0.006(2) 0.004(2) 0.011(2) N(1) 0.032(3) 0.034(3) 0.036(3) -0.004(3) 0.007(2) 0.006(3) C(1) 0.035(4) 0.024(3) 0.033(4) -0.002(3) 0.001(3) 0.000(3) C(2) 0.043(4) 0.024(3) 0.026(3) -0.007(3) 0.002(3) -0.002(3) C(3) 0.055(5) 0.024(3) 0.026(3) -0.002(3) 0.012(3) -0.003(3) C(4) 0.041(4) 0.022(3) 0.037(4) 0.001(3) 0.014(3) -0.001(3) C(5) 0.042(4) 0.024(3) 0.029(4) 0.000(3) 0.004(3) -0.003(3) C(6) 0.039(4) 0.043(4) 0.037(4) -0.012(3) -0.009(3) -0.003(3) C(7) 0.044(4) 0.038(4) 0.040(4) 0.010(3) 0.015(3) 0.004(3) C(8) 0.079(6) 0.041(4) 0.054(5) 0.017(4) 0.031(5) 0.000(4) C(9) 0.040(4) 0.044(4) 0.053(5) 0.008(4) 0.014(4) 0.004(4) C(10) 0.053(5) 0.061(5) 0.047(5) 0.010(4) 0.018(4) 0.012(4) C(11) 0.038(4) 0.026(3) 0.044(4) -0.009(3) 0.003(3) 0.002(3) C(12) 0.038(4) 0.043(4) 0.038(4) -0.006(3) 0.017(3) -0.003(3) C(13) 0.031(4) 0.038(4) 0.037(4) -0.003(3) 0.013(3) -0.003(3) C(14) 0.041(4) 0.022(3) 0.026(3) -0.005(3) -0.002(3) 0.002(3) C(15) 0.038(4) 0.038(4) 0.045(4) 0.000(3) 0.002(3) -0.007(3) C(16) 0.049(5) 0.041(4) 0.059(6) 0.009(4) -0.013(4) -0.003(4) C(17) 0.077(6) 0.028(4) 0.041(5) -0.005(4) -0.016(4) 0.002(3) C(18) 0.071(6) 0.047(5) 0.028(4) -0.012(4) -0.005(4) -0.002(3) C(19) 0.054(5) 0.033(4) 0.029(4) 0.001(3) 0.008(3) 0.001(3) C(20) 0.041(4) 0.022(3) 0.026(3) -0.004(3) 0.004(3) 0.003(3) C(21) 0.054(5) 0.033(4) 0.042(4) 0.003(3) 0.010(4) 0.001(3) C(22) 0.087(7) 0.020(3) 0.056(5) 0.008(4) 0.025(5) -0.001(3) C(23) 0.084(7) 0.030(4) 0.049(5) -0.013(4) -0.001(5) 0.001(4) C(24) 0.056(5) 0.037(4) 0.047(5) -0.017(4) -0.002(4) -0.004(4) C(25) 0.045(4) 0.028(3) 0.043(4) -0.008(3) 0.002(3) 0.003(3) C(26) 0.045(4) 0.028(3) 0.040(4) -0.004(3) 0.012(3) 0.008(3) C(27) 0.063(6) 0.050(5) 0.076(7) -0.003(5) -0.001(5) 0.021(5) C(28) 0.16(1) 0.044(6) 0.087(9) 0.002(7) 0.029(9) 0.048(6) C(29) 0.13(1) 0.053(6) 0.093(9) -0.060(7) 0.030(8) 0.002(6) C(30) 0.074(7) 0.064(6) 0.064(6) -0.027(5) 0.016(5) -0.005(5) C(31) 0.053(5) 0.041(4) 0.057(5) -0.009(4) 0.008(4) -0.002(4) C(32) 0.038(4) 0.030(4) 0.044(4) 0.004(3) 0.007(3) 0.004(3) C(33) 0.042(4) 0.051(5) 0.048(5) -0.005(4) 0.008(4) 0.000(4) C(34) 0.048(5) 0.072(6) 0.061(6) 0.010(5) 0.005(4) 0.015(5) C(35) 0.060(6) 0.065(7) 0.099(9) 0.029(5) 0.004(6) 0.031(6) C(36) 0.079(7) 0.040(5) 0.096(8) 0.029(5) -0.004(6) -0.006(5) C(37) 0.051(5) 0.045(5) 0.068(6) 0.005(4) -0.001(4) -0.007(4) C(38) 0.041(4) 0.038(4) 0.032(4) 0.002(3) 0.013(3) 0.010(3) C(39) 0.047(4) 0.037(4) 0.032(4) -0.001(3) 0.001(3) 0.002(3) C(40) 0.078(7) 0.050(5) 0.037(4) -0.001(5) 0.021(4) 0.003(4) C(41) 0.054(5) 0.050(5) 0.057(5) 0.005(4) 0.028(4) 0.007(4) C(42) 0.045(5) 0.059(5) 0.052(5) -0.002(4) 0.017(4) 0.016(4) C(43) 0.043(4) 0.042(4) 0.032(4) -0.005(3) 0.002(3) 0.006(3) C(44) 0.033(4) 0.045(4) 0.052(5) -0.005(3) 0.007(3) 0.008(4) C(45) 0.055(6) 0.096(8) 0.080(8) -0.031(6) 0.005(5) 0.012(6) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00292|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 5989 _refine_ls_number_parameters 550 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0663 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0933 _refine_ls_wR_factor_gt 0.0933 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.167 _refine_ls_shift/su_max 0.0230 _refine_ls_shift/su_mean 0.0020 _refine_diff_density_min -0.73 _refine_diff_density_max 1.68 #------------------------------------------------------------------------------ _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) 2.357(2) 1_555 1_555 yes Ru(1) P(2) 2.231(2) 1_555 1_555 yes Ru(1) N(1) 2.041(6) 1_555 1_555 yes Ru(1) C(1) 2.171(6) 1_555 1_555 yes Ru(1) C(2) 2.237(6) 1_555 1_555 yes Ru(1) C(3) 2.250(6) 1_555 1_555 yes Ru(1) C(4) 2.310(6) 1_555 1_555 yes Ru(1) C(5) 2.230(7) 1_555 1_555 yes P(1) C(13) 1.839(7) 1_555 1_555 yes P(1) C(14) 1.838(7) 1_555 1_555 yes P(1) C(20) 1.832(7) 1_555 1_555 yes P(2) O(3) 1.588(5) 1_555 1_555 yes P(2) O(4) 1.617(5) 1_555 1_555 yes P(2) O(5) 1.608(5) 1_555 1_555 yes P(3) F(1) 1.548(8) 1_555 1_555 yes P(3) F(2) 1.548(8) 1_555 1_555 yes P(3) F(3) 1.551(7) 1_555 1_555 yes P(3) F(4) 1.557(9) 1_555 1_555 yes P(3) F(5) 1.539(8) 1_555 1_555 yes P(3) F(6) 1.528(8) 1_555 1_555 yes O(1) C(11) 1.211(9) 1_555 1_555 yes O(2) C(11) 1.354(9) 1_555 1_555 yes O(2) C(12) 1.456(8) 1_555 1_555 yes O(3) C(26) 1.391(8) 1_555 1_555 yes O(4) C(32) 1.407(8) 1_555 1_555 yes O(5) C(38) 1.407(8) 1_555 1_555 yes N(1) C(44) 1.140(9) 1_555 1_555 yes C(1) C(2) 1.417(9) 1_555 1_555 yes C(1) C(5) 1.446(9) 1_555 1_555 yes C(1) C(11) 1.475(10) 1_555 1_555 yes C(2) C(3) 1.42(1) 1_555 1_555 yes C(2) C(6) 1.496(10) 1_555 1_555 yes C(3) C(4) 1.428(10) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.410(9) 1_555 1_555 yes C(4) C(7) 1.515(10) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.950 1_555 1_555 no C(6) H(5) 0.950 1_555 1_555 no C(7) C(8) 1.54(1) 1_555 1_555 yes C(7) C(9) 1.50(1) 1_555 1_555 yes C(7) C(10) 1.55(1) 1_555 1_555 yes C(8) H(6) 0.950 1_555 1_555 no C(8) H(7) 0.950 1_555 1_555 no C(8) H(8) 0.950 1_555 1_555 no C(9) H(9) 0.950 1_555 1_555 no C(9) H(10) 0.950 1_555 1_555 no C(9) H(11) 0.950 1_555 1_555 no C(10) H(12) 0.950 1_555 1_555 no C(10) H(13) 0.950 1_555 1_555 no C(10) H(14) 0.950 1_555 1_555 no C(12) C(13) 1.524(10) 1_555 1_555 yes C(12) H(15) 0.950 1_555 1_555 no C(12) H(16) 0.950 1_555 1_555 no C(13) H(17) 0.950 1_555 1_555 no C(13) H(18) 0.950 1_555 1_555 no C(14) C(15) 1.38(1) 1_555 1_555 yes C(14) C(19) 1.390(10) 1_555 1_555 yes C(15) C(16) 1.39(1) 1_555 1_555 yes C(15) H(19) 0.950 1_555 1_555 no C(16) C(17) 1.36(1) 1_555 1_555 yes C(16) H(20) 0.950 1_555 1_555 no C(17) C(18) 1.36(1) 1_555 1_555 yes C(17) H(21) 0.950 1_555 1_555 no C(18) C(19) 1.38(1) 1_555 1_555 yes C(18) H(22) 0.950 1_555 1_555 no C(19) H(23) 0.950 1_555 1_555 no C(20) C(21) 1.39(1) 1_555 1_555 yes C(20) C(25) 1.388(10) 1_555 1_555 yes C(21) C(22) 1.41(1) 1_555 1_555 yes C(21) H(24) 0.950 1_555 1_555 no C(22) C(23) 1.36(1) 1_555 1_555 yes C(22) H(25) 0.950 1_555 1_555 no C(23) C(24) 1.39(1) 1_555 1_555 yes C(23) H(26) 0.950 1_555 1_555 no C(24) C(25) 1.38(1) 1_555 1_555 yes C(24) H(27) 0.950 1_555 1_555 no C(25) H(28) 0.950 1_555 1_555 no C(26) C(27) 1.37(1) 1_555 1_555 yes C(26) C(31) 1.37(1) 1_555 1_555 yes C(27) C(28) 1.40(1) 1_555 1_555 yes C(27) H(29) 0.950 1_555 1_555 no C(28) C(29) 1.33(2) 1_555 1_555 yes C(28) H(30) 0.950 1_555 1_555 no C(29) C(30) 1.33(2) 1_555 1_555 yes C(29) H(31) 0.950 1_555 1_555 no C(30) C(31) 1.39(1) 1_555 1_555 yes C(30) H(32) 0.950 1_555 1_555 no C(31) H(33) 0.950 1_555 1_555 no C(32) C(33) 1.36(1) 1_555 1_555 yes C(32) C(37) 1.37(1) 1_555 1_555 yes C(33) C(34) 1.39(1) 1_555 1_555 yes C(33) H(34) 0.950 1_555 1_555 no C(34) C(35) 1.37(1) 1_555 1_555 yes C(34) H(35) 0.950 1_555 1_555 no C(35) C(36) 1.37(1) 1_555 1_555 yes C(35) H(36) 0.950 1_555 1_555 no C(36) C(37) 1.41(1) 1_555 1_555 yes C(36) H(37) 0.950 1_555 1_555 no C(37) H(38) 0.950 1_555 1_555 no C(38) C(39) 1.37(1) 1_555 1_555 yes C(38) C(43) 1.39(1) 1_555 1_555 yes C(39) C(40) 1.40(1) 1_555 1_555 yes C(39) H(39) 0.950 1_555 1_555 no C(40) C(41) 1.38(1) 1_555 1_555 yes C(40) H(40) 0.950 1_555 1_555 no C(41) C(42) 1.36(1) 1_555 1_555 yes C(41) H(41) 0.950 1_555 1_555 no C(42) C(43) 1.39(1) 1_555 1_555 yes C(42) H(42) 0.950 1_555 1_555 no C(43) H(43) 0.950 1_555 1_555 no C(44) C(45) 1.47(1) 1_555 1_555 yes C(45) H(44) 0.950 1_555 1_555 no C(45) H(45) 0.950 1_555 1_555 no C(45) H(46) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Ru(1) P(2) 92.42(6) 1_555 1_555 1_555 yes P(1) Ru(1) N(1) 89.4(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 96.2(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 127.2(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 157.3(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 129.5(2) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 98.0(2) 1_555 1_555 1_555 yes P(2) Ru(1) N(1) 89.0(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 117.7(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 92.5(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 103.1(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 138.0(2) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 154.6(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(1) 152.3(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(2) 143.3(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(3) 107.2(3) 1_555 1_555 1_555 yes N(1) Ru(1) C(4) 93.8(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(5) 114.1(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.5(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 61.9(3) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 61.9(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.3(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 37.0(3) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 61.7(3) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.8(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 36.5(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 61.3(2) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 36.1(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(13) 114.6(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(14) 116.6(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(20) 117.8(2) 1_555 1_555 1_555 yes C(13) P(1) C(14) 103.8(3) 1_555 1_555 1_555 yes C(13) P(1) C(20) 101.4(3) 1_555 1_555 1_555 yes C(14) P(1) C(20) 100.4(3) 1_555 1_555 1_555 yes Ru(1) P(2) O(3) 117.0(2) 1_555 1_555 1_555 yes Ru(1) P(2) O(4) 113.5(2) 1_555 1_555 1_555 yes Ru(1) P(2) O(5) 119.7(2) 1_555 1_555 1_555 yes O(3) P(2) O(4) 102.4(3) 1_555 1_555 1_555 yes O(3) P(2) O(5) 103.1(3) 1_555 1_555 1_555 yes O(4) P(2) O(5) 98.3(3) 1_555 1_555 1_555 yes F(1) P(3) F(2) 86.0(5) 1_555 1_555 1_555 yes F(1) P(3) F(3) 89.1(5) 1_555 1_555 1_555 yes F(1) P(3) F(4) 91.3(6) 1_555 1_555 1_555 yes F(1) P(3) F(5) 90.4(6) 1_555 1_555 1_555 yes F(1) P(3) F(6) 178.5(5) 1_555 1_555 1_555 yes F(2) P(3) F(3) 91.9(5) 1_555 1_555 1_555 yes F(2) P(3) F(4) 177.0(7) 1_555 1_555 1_555 yes F(2) P(3) F(5) 87.6(7) 1_555 1_555 1_555 yes F(2) P(3) F(6) 95.1(6) 1_555 1_555 1_555 yes F(3) P(3) F(4) 86.8(6) 1_555 1_555 1_555 yes F(3) P(3) F(5) 179.3(5) 1_555 1_555 1_555 yes F(3) P(3) F(6) 89.8(5) 1_555 1_555 1_555 yes F(4) P(3) F(5) 93.7(7) 1_555 1_555 1_555 yes F(4) P(3) F(6) 87.6(6) 1_555 1_555 1_555 yes F(5) P(3) F(6) 90.7(6) 1_555 1_555 1_555 yes C(11) O(2) C(12) 111.6(6) 1_555 1_555 1_555 yes P(2) O(3) C(26) 135.2(5) 1_555 1_555 1_555 yes P(2) O(4) C(32) 124.6(4) 1_555 1_555 1_555 yes P(2) O(5) C(38) 125.1(4) 1_555 1_555 1_555 yes Ru(1) N(1) C(44) 176.5(6) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 73.8(4) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 73.0(4) 1_555 1_555 1_555 yes Ru(1) C(1) C(11) 114.9(4) 1_555 1_555 1_555 yes C(2) C(1) C(5) 108.7(6) 1_555 1_555 1_555 yes C(2) C(1) C(11) 123.8(6) 1_555 1_555 1_555 yes C(5) C(1) C(11) 127.2(6) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 68.8(4) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 72.0(4) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 128.6(5) 1_555 1_555 1_555 yes C(1) C(2) C(3) 106.4(6) 1_555 1_555 1_555 yes C(1) C(2) C(6) 127.3(7) 1_555 1_555 1_555 yes C(3) C(2) C(6) 126.0(6) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 71.0(4) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 74.0(4) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 121.4(5) 1_555 1_555 1_555 no C(2) C(3) C(4) 109.6(6) 1_555 1_555 1_555 yes C(2) C(3) H(1) 125.2(7) 1_555 1_555 1_555 no C(4) C(3) H(1) 125.2(7) 1_555 1_555 1_555 no Ru(1) C(4) C(3) 69.5(4) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 68.8(4) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 131.9(5) 1_555 1_555 1_555 yes C(3) C(4) C(5) 107.3(6) 1_555 1_555 1_555 yes C(3) C(4) C(7) 125.2(6) 1_555 1_555 1_555 yes C(5) C(4) C(7) 127.2(6) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 68.6(4) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 75.0(4) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 121.9(5) 1_555 1_555 1_555 no C(1) C(5) C(4) 107.8(6) 1_555 1_555 1_555 yes C(1) C(5) H(2) 126.1(7) 1_555 1_555 1_555 no C(4) C(5) H(2) 126.1(7) 1_555 1_555 1_555 no C(2) C(6) H(3) 109.5(6) 1_555 1_555 1_555 no C(2) C(6) H(4) 109.5(7) 1_555 1_555 1_555 no C(2) C(6) H(5) 109.5(7) 1_555 1_555 1_555 no H(3) C(6) H(4) 109.5(8) 1_555 1_555 1_555 no H(3) C(6) H(5) 109.5(7) 1_555 1_555 1_555 no H(4) C(6) H(5) 109.5(7) 1_555 1_555 1_555 no C(4) C(7) C(8) 105.5(7) 1_555 1_555 1_555 yes C(4) C(7) C(9) 113.2(6) 1_555 1_555 1_555 yes C(4) C(7) C(10) 111.7(6) 1_555 1_555 1_555 yes C(8) C(7) C(9) 110.2(7) 1_555 1_555 1_555 yes C(8) C(7) C(10) 106.6(6) 1_555 1_555 1_555 yes C(9) C(7) C(10) 109.4(7) 1_555 1_555 1_555 yes C(7) C(8) H(6) 109.5(7) 1_555 1_555 1_555 no C(7) C(8) H(7) 109.5(7) 1_555 1_555 1_555 no C(7) C(8) H(8) 109.5(9) 1_555 1_555 1_555 no H(6) C(8) H(7) 109(1) 1_555 1_555 1_555 no H(6) C(8) H(8) 109.5(8) 1_555 1_555 1_555 no H(7) C(8) H(8) 109.5(8) 1_555 1_555 1_555 no C(7) C(9) H(9) 109.5(7) 1_555 1_555 1_555 no C(7) C(9) H(10) 109.5(7) 1_555 1_555 1_555 no C(7) C(9) H(11) 109.5(7) 1_555 1_555 1_555 no H(9) C(9) H(10) 109.5(8) 1_555 1_555 1_555 no H(9) C(9) H(11) 109.5(8) 1_555 1_555 1_555 no H(10) C(9) H(11) 109.5(8) 1_555 1_555 1_555 no C(7) C(10) H(12) 109.5(7) 1_555 1_555 1_555 no C(7) C(10) H(13) 109.5(7) 1_555 1_555 1_555 no C(7) C(10) H(14) 109.5(8) 1_555 1_555 1_555 no H(12) C(10) H(13) 109.5(9) 1_555 1_555 1_555 no H(12) C(10) H(14) 109.5(8) 1_555 1_555 1_555 no H(13) C(10) H(14) 109.5(8) 1_555 1_555 1_555 no O(1) C(11) O(2) 123.1(7) 1_555 1_555 1_555 yes O(1) C(11) C(1) 125.5(7) 1_555 1_555 1_555 yes O(2) C(11) C(1) 111.2(6) 1_555 1_555 1_555 yes O(2) C(12) C(13) 109.5(5) 1_555 1_555 1_555 yes O(2) C(12) H(15) 109.5(7) 1_555 1_555 1_555 no O(2) C(12) H(16) 109.5(6) 1_555 1_555 1_555 no C(13) C(12) H(15) 109.5(7) 1_555 1_555 1_555 no C(13) C(12) H(16) 109.5(7) 1_555 1_555 1_555 no H(15) C(12) H(16) 109.5(7) 1_555 1_555 1_555 no P(1) C(13) C(12) 115.5(5) 1_555 1_555 1_555 yes P(1) C(13) H(17) 107.9(5) 1_555 1_555 1_555 no P(1) C(13) H(18) 107.9(5) 1_555 1_555 1_555 no C(12) C(13) H(17) 107.9(6) 1_555 1_555 1_555 no C(12) C(13) H(18) 107.9(6) 1_555 1_555 1_555 no H(17) C(13) H(18) 109.5(7) 1_555 1_555 1_555 no P(1) C(14) C(15) 120.0(5) 1_555 1_555 1_555 yes P(1) C(14) C(19) 120.5(6) 1_555 1_555 1_555 yes C(15) C(14) C(19) 119.3(7) 1_555 1_555 1_555 yes C(14) C(15) C(16) 119.9(7) 1_555 1_555 1_555 yes C(14) C(15) H(19) 120.0(7) 1_555 1_555 1_555 no C(16) C(15) H(19) 120.0(8) 1_555 1_555 1_555 no C(15) C(16) C(17) 119.7(8) 1_555 1_555 1_555 yes C(15) C(16) H(20) 120.2(9) 1_555 1_555 1_555 no C(17) C(16) H(20) 120.2(9) 1_555 1_555 1_555 no C(16) C(17) C(18) 121.5(7) 1_555 1_555 1_555 yes C(16) C(17) H(21) 119.2(10) 1_555 1_555 1_555 no C(18) C(17) H(21) 119.3(9) 1_555 1_555 1_555 no C(17) C(18) C(19) 119.4(8) 1_555 1_555 1_555 yes C(17) C(18) H(22) 120.3(8) 1_555 1_555 1_555 no C(19) C(18) H(22) 120.3(9) 1_555 1_555 1_555 no C(14) C(19) C(18) 120.1(7) 1_555 1_555 1_555 yes C(14) C(19) H(23) 119.9(7) 1_555 1_555 1_555 no C(18) C(19) H(23) 119.9(7) 1_555 1_555 1_555 no P(1) C(20) C(21) 121.5(6) 1_555 1_555 1_555 yes P(1) C(20) C(25) 119.7(5) 1_555 1_555 1_555 yes C(21) C(20) C(25) 118.8(6) 1_555 1_555 1_555 yes C(20) C(21) C(22) 120.5(8) 1_555 1_555 1_555 yes C(20) C(21) H(24) 119.8(7) 1_555 1_555 1_555 no C(22) C(21) H(24) 119.8(8) 1_555 1_555 1_555 no C(21) C(22) C(23) 120.0(8) 1_555 1_555 1_555 yes C(21) C(22) H(25) 120.0(10) 1_555 1_555 1_555 no C(23) C(22) H(25) 120.0(8) 1_555 1_555 1_555 no C(22) C(23) C(24) 119.7(7) 1_555 1_555 1_555 yes C(22) C(23) H(26) 120.2(10) 1_555 1_555 1_555 no C(24) C(23) H(26) 120.2(10) 1_555 1_555 1_555 no C(23) C(24) C(25) 120.8(8) 1_555 1_555 1_555 yes C(23) C(24) H(27) 119.6(8) 1_555 1_555 1_555 no C(25) C(24) H(27) 119.6(9) 1_555 1_555 1_555 no C(20) C(25) C(24) 120.2(7) 1_555 1_555 1_555 yes C(20) C(25) H(28) 119.9(7) 1_555 1_555 1_555 no C(24) C(25) H(28) 119.9(8) 1_555 1_555 1_555 no O(3) C(26) C(27) 123.1(7) 1_555 1_555 1_555 yes O(3) C(26) C(31) 116.6(7) 1_555 1_555 1_555 yes C(27) C(26) C(31) 120.3(7) 1_555 1_555 1_555 yes C(26) C(27) C(28) 117.9(10) 1_555 1_555 1_555 yes C(26) C(27) H(29) 121.1(9) 1_555 1_555 1_555 no C(28) C(27) H(29) 121(1) 1_555 1_555 1_555 no C(27) C(28) C(29) 121(1) 1_555 1_555 1_555 yes C(27) C(28) H(30) 119(1) 1_555 1_555 1_555 no C(29) C(28) H(30) 119(1) 1_555 1_555 1_555 no C(28) C(29) C(30) 120.5(9) 1_555 1_555 1_555 yes C(28) C(29) H(31) 119(1) 1_555 1_555 1_555 no C(30) C(29) H(31) 119(1) 1_555 1_555 1_555 no C(29) C(30) C(31) 120.6(9) 1_555 1_555 1_555 yes C(29) C(30) H(32) 119(1) 1_555 1_555 1_555 no C(31) C(30) H(32) 119(1) 1_555 1_555 1_555 no C(26) C(31) C(30) 119.2(8) 1_555 1_555 1_555 yes C(26) C(31) H(33) 120.4(8) 1_555 1_555 1_555 no C(30) C(31) H(33) 120.4(9) 1_555 1_555 1_555 no O(4) C(32) C(33) 119.3(7) 1_555 1_555 1_555 yes O(4) C(32) C(37) 118.3(7) 1_555 1_555 1_555 yes C(33) C(32) C(37) 122.4(8) 1_555 1_555 1_555 yes C(32) C(33) C(34) 118.9(8) 1_555 1_555 1_555 yes C(32) C(33) H(34) 120.6(8) 1_555 1_555 1_555 no C(34) C(33) H(34) 120.6(9) 1_555 1_555 1_555 no C(33) C(34) C(35) 120.5(9) 1_555 1_555 1_555 yes C(33) C(34) H(35) 119(1) 1_555 1_555 1_555 no C(35) C(34) H(35) 119.8(10) 1_555 1_555 1_555 no C(34) C(35) C(36) 120.0(9) 1_555 1_555 1_555 yes C(34) C(35) H(36) 119(1) 1_555 1_555 1_555 no C(36) C(35) H(36) 120(1) 1_555 1_555 1_555 no C(35) C(36) C(37) 120.5(9) 1_555 1_555 1_555 yes C(35) C(36) H(37) 119.8(10) 1_555 1_555 1_555 no C(37) C(36) H(37) 119(1) 1_555 1_555 1_555 no C(32) C(37) C(36) 117.8(9) 1_555 1_555 1_555 yes C(32) C(37) H(38) 121.1(8) 1_555 1_555 1_555 no C(36) C(37) H(38) 121.1(9) 1_555 1_555 1_555 no O(5) C(38) C(39) 117.2(6) 1_555 1_555 1_555 yes O(5) C(38) C(43) 121.2(7) 1_555 1_555 1_555 yes C(39) C(38) C(43) 121.6(7) 1_555 1_555 1_555 yes C(38) C(39) C(40) 118.5(8) 1_555 1_555 1_555 yes C(38) C(39) H(39) 120.8(8) 1_555 1_555 1_555 no C(40) C(39) H(39) 120.7(8) 1_555 1_555 1_555 no C(39) C(40) C(41) 120.7(8) 1_555 1_555 1_555 yes C(39) C(40) H(40) 119.6(10) 1_555 1_555 1_555 no C(41) C(40) H(40) 119.6(9) 1_555 1_555 1_555 no C(40) C(41) C(42) 119.7(8) 1_555 1_555 1_555 yes C(40) C(41) H(41) 120.2(10) 1_555 1_555 1_555 no C(42) C(41) H(41) 120.2(9) 1_555 1_555 1_555 no C(41) C(42) C(43) 121.6(8) 1_555 1_555 1_555 yes C(41) C(42) H(42) 119.2(9) 1_555 1_555 1_555 no C(43) C(42) H(42) 119.2(9) 1_555 1_555 1_555 no C(38) C(43) C(42) 117.8(7) 1_555 1_555 1_555 yes C(38) C(43) H(43) 121.1(8) 1_555 1_555 1_555 no C(42) C(43) H(43) 121.1(8) 1_555 1_555 1_555 no N(1) C(44) C(45) 176.2(10) 1_555 1_555 1_555 yes C(44) C(45) H(44) 109.5(9) 1_555 1_555 1_555 no C(44) C(45) H(45) 109(1) 1_555 1_555 1_555 no C(44) C(45) H(46) 109.5(9) 1_555 1_555 1_555 no H(44) C(45) H(45) 109(1) 1_555 1_555 1_555 no H(44) C(45) H(46) 109(1) 1_555 1_555 1_555 no H(45) C(45) H(46) 109(1) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru(1) P(1) C(13) C(12) -80.0(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(14) C(15) -23.4(6) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(14) C(19) 161.3(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(20) C(21) -98.7(6) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(20) C(25) 81.8(6) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(3) C(26) -128.2(7) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(4) C(32) 171.6(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(5) C(38) 34.7(6) 1_555 1_555 1_555 1_555 yes Ru(1) N(1) C(44) C(45) -5(22) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -62.6(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 123.0(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 65.4(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(11) O(1) -99.2(8) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(11) O(2) 76.0(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 65.2(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(11) -109.5(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -64.4(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 60.5(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -125.0(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -58.7(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 127.5(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 62.5(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -61.2(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(8) 179.1(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(9) -60.3(9) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(10) 63.6(9) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -65.7(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(11) 108.7(7) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 59.1(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -127.2(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(3) -56.9(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(4) 62.1(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(5) 177.5(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) N(1) C(44) -155(9) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -149.0(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 95.0(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(11) -28.7(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 40.0(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 156.5(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -81.4(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -55.4(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 62.5(7) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -153.6(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -34.6(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 87.0(6) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -89.9(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 153.7(4) 1_555 1_555 1_555 1_555 yes P(1) C(13) C(12) O(2) 38.1(7) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(15) C(16) -175.9(6) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(19) C(18) 176.7(6) 1_555 1_555 1_555 1_555 yes P(1) C(20) C(21) C(22) -178.6(6) 1_555 1_555 1_555 1_555 yes P(1) C(20) C(25) C(24) 179.5(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(13) -76.1(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(14) 162.4(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(20) 43.0(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) N(1) C(44) 112(9) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) -52.9(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -168.9(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(11) 67.3(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) 135.0(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -108.6(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) 13.6(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 76.5(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -165.6(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 21.3(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) 140.3(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(7) -98.1(7) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 23.4(6) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) -93.0(5) 1_555 1_555 1_555 1_555 yes P(2) O(3) C(26) C(27) -44(1) 1_555 1_555 1_555 1_555 yes P(2) O(3) C(26) C(31) 138.9(7) 1_555 1_555 1_555 1_555 yes P(2) O(4) C(32) C(33) -90.1(8) 1_555 1_555 1_555 1_555 yes P(2) O(4) C(32) C(37) 92.7(8) 1_555 1_555 1_555 1_555 yes P(2) O(5) C(38) C(39) -131.4(6) 1_555 1_555 1_555 1_555 yes P(2) O(5) C(38) C(43) 49.5(9) 1_555 1_555 1_555 1_555 yes O(1) C(11) O(2) C(12) 40.3(9) 1_555 1_555 1_555 1_555 yes O(1) C(11) C(1) C(2) -12(1) 1_555 1_555 1_555 1_555 yes O(1) C(11) C(1) C(5) 173.8(7) 1_555 1_555 1_555 1_555 yes O(2) C(11) C(1) C(2) 162.7(6) 1_555 1_555 1_555 1_555 yes O(2) C(11) C(1) C(5) -11.0(9) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) N(1) 32.5(3) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(1) -155.2(3) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(2) 175.8(3) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(3) 139.9(3) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(4) 127.1(4) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(5) -171.3(5) 1_555 1_555 1_555 1_555 yes O(3) P(2) O(4) C(32) -61.4(6) 1_555 1_555 1_555 1_555 yes O(3) P(2) O(5) C(38) -97.3(6) 1_555 1_555 1_555 1_555 yes O(3) C(26) C(27) C(28) -177.1(9) 1_555 1_555 1_555 1_555 yes O(3) C(26) C(31) C(30) 176.3(8) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) N(1) 151.5(3) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(1) -36.2(3) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(2) -65.2(3) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(3) -101.1(3) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(4) -113.9(3) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(5) -52.3(5) 1_555 1_555 1_555 1_555 yes O(4) P(2) O(3) C(26) 107.0(8) 1_555 1_555 1_555 1_555 yes O(4) P(2) O(5) C(38) 157.8(6) 1_555 1_555 1_555 1_555 yes O(4) C(32) C(33) C(34) -176.6(7) 1_555 1_555 1_555 1_555 yes O(4) C(32) C(37) C(36) 176.9(8) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) N(1) -93.2(3) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(1) 79.2(3) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(2) 50.1(3) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(3) 14.2(3) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(4) 1.4(4) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(5) 63.0(5) 1_555 1_555 1_555 1_555 yes O(5) P(2) O(3) C(26) 5.4(8) 1_555 1_555 1_555 1_555 yes O(5) P(2) O(4) C(32) 44.1(6) 1_555 1_555 1_555 1_555 yes O(5) C(38) C(39) C(40) 178.6(7) 1_555 1_555 1_555 1_555 yes O(5) C(38) C(43) C(42) -178.3(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(13) -165.1(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(14) 73.5(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(20) -45.9(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(2) 110.4(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(5) -5.6(7) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(11) -129.3(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(1) -133.3(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(3) -16.8(6) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(6) 105.3(7) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(2) 169.5(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(4) -72.5(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(3) 114.0(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(5) -127.0(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(7) -5.4(7) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(1) 177.1(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(4) 60.8(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(13) 42.1(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(14) -79.4(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(20) 161.2(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) N(1) C(44) -53(9) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 116.5(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -121.4(8) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -38.1(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 79.8(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -79.9(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 39.1(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 160.7(7) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -116.4(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -116.5(6) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -79.8(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -38.8(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -4.0(7) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 37.9(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 80.0(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 116.4(6) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) -2.1(7) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 171.6(7) 1_555 1_555 1_555 1_555 yes C(1) C(11) O(2) C(12) -135.1(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(13) 18.9(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(14) -102.5(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(20) 138.1(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) N(1) C(44) 19(9) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -116.0(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(11) 120.3(7) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 117.9(6) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -37.2(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 81.8(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -156.6(7) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -78.4(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 37.7(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 79.2(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 116.0(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) -0.3(7) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -117.9(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -81.9(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 3.8(7) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -170.0(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(13) 57.4(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(14) -64.1(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(20) 176.5(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) N(1) C(44) 8(9) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -78.3(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(11) 157.9(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 122.1(8) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 119.0(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -119.4(8) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -36.3(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 36.6(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 77.6(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 2.6(7) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(11) -172.1(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -119.0(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(8) 85.9(8) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(9) -153.6(7) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(10) -29(1) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(13) 100.5(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(14) -21.0(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(20) -140.4(3) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) N(1) C(44) -25(9) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -36.8(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(11) -160.5(6) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 158.8(7) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 36.0(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 170.5(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(11) 174.1(6) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(13) 80.7(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(14) -40.8(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(20) -160.2(3) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) N(1) C(44) -56(9) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(11) -123.7(7) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -160.2(7) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 121.6(8) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) -171.8(6) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(8) -86.8(8) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(9) 33(1) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(10) 157.8(7) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(11) 13(1) 1_555 1_555 1_555 1_555 yes C(11) O(2) C(12) C(13) 63.3(7) 1_555 1_555 1_555 1_555 yes C(12) C(13) P(1) C(14) 48.3(6) 1_555 1_555 1_555 1_555 yes C(12) C(13) P(1) C(20) 152.1(5) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(14) C(15) -150.4(6) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(14) C(19) 34.3(6) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(20) C(21) 27.2(6) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(20) C(25) -152.3(6) 1_555 1_555 1_555 1_555 yes C(14) P(1) C(20) C(21) 133.7(6) 1_555 1_555 1_555 1_555 yes C(14) P(1) C(20) C(25) -45.8(6) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 0(1) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(18) C(17) 0(1) 1_555 1_555 1_555 1_555 yes C(15) C(14) P(1) C(20) 105.0(6) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(19) C(18) 1(1) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 1(1) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(14) C(19) 0(1) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) 0(1) 1_555 1_555 1_555 1_555 yes C(19) C(14) P(1) C(20) -70.4(6) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 0(1) 1_555 1_555 1_555 1_555 yes C(20) C(25) C(24) C(23) -1(1) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(25) C(24) 0(1) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) -1(1) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(20) C(25) 0(1) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) 2(1) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) 0(1) 1_555 1_555 1_555 1_555 yes C(26) C(31) C(30) C(29) 1(1) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(31) C(30) 0(1) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) 0(2) 1_555 1_555 1_555 1_555 yes C(28) C(27) C(26) C(31) 0(1) 1_555 1_555 1_555 1_555 yes C(28) C(29) C(30) C(31) -1(2) 1_555 1_555 1_555 1_555 yes C(32) C(33) C(34) C(35) 0(1) 1_555 1_555 1_555 1_555 yes C(32) C(37) C(36) C(35) 0(1) 1_555 1_555 1_555 1_555 yes C(33) C(32) C(37) C(36) 0(1) 1_555 1_555 1_555 1_555 yes C(33) C(34) C(35) C(36) 0(1) 1_555 1_555 1_555 1_555 yes C(34) C(33) C(32) C(37) 0(1) 1_555 1_555 1_555 1_555 yes C(34) C(35) C(36) C(37) 0(1) 1_555 1_555 1_555 1_555 yes C(38) C(39) C(40) C(41) 0(1) 1_555 1_555 1_555 1_555 yes C(38) C(43) C(42) C(41) 0(1) 1_555 1_555 1_555 1_555 yes C(39) C(38) C(43) C(42) 2(1) 1_555 1_555 1_555 1_555 yes C(39) C(40) C(41) C(42) 2(1) 1_555 1_555 1_555 1_555 yes C(40) C(39) C(38) C(43) -2(1) 1_555 1_555 1_555 1_555 yes C(40) C(41) C(42) C(43) -2(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; #===END data_[(2-Me-4-t-Bu-2C5H2COOC2H4PPh2)Ru(AN){P(OMe)3}](PF6) complex 2o-1 _database_code_CSD 147984 #------------------------------------------------------------------------------ _audit_creation_date 'Thu Aug 3 05:02:38 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 802.63 _chemical_formula_analytical ? _chemical_formula_sum 'C30 H40 F6 N O5 P3 Ru ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 14.150(2) _cell_length_b 10.317(2) _cell_length_c 23.743(1) _cell_angle_alpha 90 _cell_angle_beta 94.226(7) _cell_angle_gamma 90 _cell_volume 3456.7(8) _cell_formula_units_Z 4 _cell_measurement_temperature 198.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.4 _cell_measurement_theta_max 20.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.300 _exptl_crystal_density_diffrn 1.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1640.00 _exptl_absorpt_coefficient_mu 0.663 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.842 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 198.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.46 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 2 -2 -2 -1 5 2 1 -5 _diffrn_reflns_number 8264 _reflns_number_total 7949 _reflns_number_gt 6050 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.189 _diffrn_reflns_av_sigmaI/netI 0.059 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.02703 _diffrn_orient_matrix_UB_12 -0.08807 _diffrn_orient_matrix_UB_13 -0.00596 _diffrn_orient_matrix_UB_21 0.06550 _diffrn_orient_matrix_UB_22 0.03659 _diffrn_orient_matrix_UB_23 0.00526 _diffrn_orient_matrix_UB_31 0.00090 _diffrn_orient_matrix_UB_32 -0.01730 _diffrn_orient_matrix_UB_33 0.04148 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.22449(2) 0.03440(3) 0.38969(1) 0.01836(9) Uani 1.00 d . . . P(1) P 0.13885(7) -0.11221(10) 0.32946(5) 0.0188(3) Uani 1.00 d . . . P(2) P 0.31278(8) 0.0908(1) 0.31901(5) 0.0246(3) Uani 1.00 d . . . P(3) P 0.6717(1) 0.4884(2) 0.43812(8) 0.0491(5) Uani 1.00 d . . . F(1) F 0.7537(5) 0.489(1) 0.4826(3) 0.229(4) Uani 1.00 d . . . F(2) F 0.5851(4) 0.4891(6) 0.3900(3) 0.113(2) Uani 1.00 d . . . F(3) F 0.6474(4) 0.3377(5) 0.4436(3) 0.108(2) Uani 1.00 d . . . F(4) F 0.6810(5) 0.6360(5) 0.4242(3) 0.120(2) Uani 1.00 d . . . F(5) F 0.6029(4) 0.5323(5) 0.4834(2) 0.091(2) Uani 1.00 d . . . F(6) F 0.7428(4) 0.4486(6) 0.3930(3) 0.117(2) Uani 1.00 d . . . O(1) O 0.0377(3) 0.2525(3) 0.3159(2) 0.040(1) Uani 1.00 d . . . O(2) O -0.0200(2) 0.0685(3) 0.3521(1) 0.0290(8) Uani 1.00 d . . . O(3) O 0.2530(2) 0.1389(4) 0.2635(2) 0.0351(9) Uani 1.00 d . . . O(4) O 0.3800(2) -0.0223(3) 0.3004(2) 0.0353(10) Uani 1.00 d . . . O(5) O 0.3832(3) 0.2126(4) 0.3274(2) 0.0378(10) Uani 1.00 d . . . N(1) N 0.3208(3) -0.1093(4) 0.4104(2) 0.0268(10) Uani 1.00 d . . . C(1) C 0.1080(3) 0.1644(4) 0.4023(2) 0.025(1) Uani 1.00 d . . . C(2) C 0.1921(3) 0.2415(4) 0.4108(2) 0.031(1) Uani 1.00 d . . . C(3) C 0.2458(3) 0.1887(5) 0.4576(2) 0.030(1) Uani 1.00 d . . . C(4) C 0.1942(3) 0.0849(4) 0.4813(2) 0.023(1) Uani 1.00 d . . . C(5) C 0.1092(3) 0.0697(4) 0.4472(2) 0.023(1) Uani 1.00 d . . . C(6) C 0.2146(4) 0.3634(5) 0.3798(3) 0.040(1) Uani 1.00 d . . . C(7) C 0.2198(3) 0.0223(5) 0.5381(2) 0.029(1) Uani 1.00 d . . . C(8) C 0.3278(4) 0.0193(7) 0.5512(3) 0.049(2) Uani 1.00 d . . . C(9) C 0.1767(4) 0.1095(5) 0.5822(2) 0.037(1) Uani 1.00 d . . . C(10) C 0.1798(4) -0.1149(5) 0.5433(2) 0.039(1) Uani 1.00 d . . . C(11) C 0.0390(3) 0.1731(4) 0.3528(2) 0.028(1) Uani 1.00 d . . . C(12) C -0.0384(3) 0.0108(5) 0.2973(2) 0.028(1) Uani 1.00 d . . . C(13) C 0.0542(3) -0.0379(4) 0.2757(2) 0.024(1) Uani 1.00 d . . . C(14) C 0.0679(3) -0.2325(4) 0.3632(2) 0.023(1) Uani 1.00 d . . . C(15) C 0.0938(4) -0.2676(5) 0.4187(2) 0.033(1) Uani 1.00 d . . . C(16) C 0.0434(5) -0.3622(6) 0.4447(3) 0.050(2) Uani 1.00 d . . . C(17) C -0.0329(4) -0.4234(6) 0.4163(3) 0.044(2) Uani 1.00 d . . . C(18) C -0.0573(4) -0.3913(5) 0.3619(2) 0.034(1) Uani 1.00 d . . . C(19) C -0.0068(3) -0.2972(4) 0.3343(2) 0.027(1) Uani 1.00 d . . . C(20) C 0.2072(3) -0.2193(4) 0.2863(2) 0.023(1) Uani 1.00 d . . . C(21) C 0.2488(3) -0.3308(5) 0.3108(2) 0.031(1) Uani 1.00 d . . . C(22) C 0.3023(4) -0.4133(5) 0.2791(3) 0.039(1) Uani 1.00 d . . . C(23) C 0.3148(4) -0.3862(5) 0.2237(2) 0.034(1) Uani 1.00 d . . . C(24) C 0.2748(4) -0.2758(5) 0.1988(2) 0.034(1) Uani 1.00 d . . . C(25) C 0.2223(4) -0.1916(5) 0.2303(2) 0.031(1) Uani 1.00 d . . . C(26) C 0.2826(5) 0.2255(6) 0.2206(3) 0.050(2) Uani 1.00 d . . . C(27) C 0.4356(5) -0.0151(7) 0.2525(3) 0.058(2) Uani 1.00 d . . . C(28) C 0.4580(4) 0.2087(7) 0.3721(3) 0.056(2) Uani 1.00 d . . . C(29) C 0.3740(3) -0.1891(5) 0.4200(2) 0.033(1) Uani 1.00 d . . . C(30) C 0.4438(5) -0.2922(7) 0.4314(4) 0.061(2) Uani 1.00 d . . . H(1) H 0.3069 0.2175 0.4714 0.0355 Uiso 1.00 calc . . . H(2) H 0.0610 0.0079 0.4528 0.0276 Uiso 1.00 calc . . . H(3) H 0.2749 0.3552 0.3651 0.0479 Uiso 1.00 calc . . . H(4) H 0.1677 0.3772 0.3497 0.0479 Uiso 1.00 calc . . . H(5) H 0.2153 0.4349 0.4050 0.0479 Uiso 1.00 calc . . . H(6) H 0.3423 -0.0219 0.5866 0.0592 Uiso 1.00 calc . . . H(7) H 0.3563 -0.0275 0.5224 0.0592 Uiso 1.00 calc . . . H(8) H 0.3517 0.1054 0.5526 0.0592 Uiso 1.00 calc . . . H(9) H 0.2041 0.1934 0.5812 0.0446 Uiso 1.00 calc . . . H(10) H 0.1102 0.1156 0.5739 0.0446 Uiso 1.00 calc . . . H(11) H 0.1894 0.0731 0.6187 0.0446 Uiso 1.00 calc . . . H(12) H 0.1128 -0.1126 0.5366 0.0469 Uiso 1.00 calc . . . H(13) H 0.2059 -0.1699 0.5164 0.0469 Uiso 1.00 calc . . . H(14) H 0.1960 -0.1472 0.5803 0.0469 Uiso 1.00 calc . . . H(15) H -0.0809 -0.0598 0.2998 0.0340 Uiso 1.00 calc . . . H(16) H -0.0659 0.0736 0.2718 0.0340 Uiso 1.00 calc . . . H(17) H 0.0849 0.0336 0.2597 0.0283 Uiso 1.00 calc . . . H(18) H 0.0390 -0.1009 0.2473 0.0283 Uiso 1.00 calc . . . H(19) H 0.1461 -0.2265 0.4387 0.0398 Uiso 1.00 calc . . . H(20) H 0.0615 -0.3855 0.4827 0.0596 Uiso 1.00 calc . . . H(21) H -0.0678 -0.4873 0.4348 0.0523 Uiso 1.00 calc . . . H(22) H -0.1096 -0.4333 0.3422 0.0410 Uiso 1.00 calc . . . H(23) H -0.0236 -0.2775 0.2958 0.0330 Uiso 1.00 calc . . . H(24) H 0.2406 -0.3504 0.3492 0.0366 Uiso 1.00 calc . . . H(25) H 0.3303 -0.4888 0.2961 0.0463 Uiso 1.00 calc . . . H(26) H 0.3509 -0.4432 0.2023 0.0412 Uiso 1.00 calc . . . H(27) H 0.2830 -0.2573 0.1603 0.0405 Uiso 1.00 calc . . . H(28) H 0.1967 -0.1147 0.2133 0.0373 Uiso 1.00 calc . . . H(29) H 0.3357 0.1898 0.2039 0.0603 Uiso 1.00 calc . . . H(30) H 0.2320 0.2370 0.1924 0.0603 Uiso 1.00 calc . . . H(31) H 0.2994 0.3070 0.2371 0.0603 Uiso 1.00 calc . . . H(32) H 0.4707 -0.0931 0.2497 0.0695 Uiso 1.00 calc . . . H(33) H 0.3950 -0.0037 0.2192 0.0695 Uiso 1.00 calc . . . H(34) H 0.4781 0.0561 0.2569 0.0695 Uiso 1.00 calc . . . H(35) H 0.4312 0.1995 0.4074 0.0675 Uiso 1.00 calc . . . H(36) H 0.4985 0.1372 0.3663 0.0675 Uiso 1.00 calc . . . H(37) H 0.4935 0.2868 0.3719 0.0675 Uiso 1.00 calc . . . H(38) H 0.4229 -0.3484 0.4596 0.0734 Uiso 1.00 calc . . . H(39) H 0.4508 -0.3400 0.3977 0.0734 Uiso 1.00 calc . . . H(40) H 0.5030 -0.2551 0.4442 0.0734 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) 0.0187(2) 0.0172(2) 0.0188(2) -0.0009(1) -0.0017(1) 0.0000(1) P(1) 0.0194(5) 0.0166(5) 0.0199(6) -0.0012(4) -0.0007(4) 0.0000(4) P(2) 0.0223(5) 0.0256(6) 0.0258(6) -0.0071(4) 0.0005(4) -0.0008(5) P(3) 0.0420(8) 0.0458(8) 0.062(1) 0.0006(7) 0.0181(8) -0.0065(8) F(1) 0.097(4) 0.46(2) 0.119(6) 0.153(7) -0.066(4) -0.163(8) F(2) 0.106(4) 0.096(4) 0.132(6) 0.008(3) -0.040(4) -0.040(4) F(3) 0.118(4) 0.062(3) 0.150(6) 0.016(3) 0.036(4) 0.021(3) F(4) 0.159(6) 0.063(3) 0.150(6) -0.049(3) 0.085(5) -0.032(3) F(5) 0.088(3) 0.100(4) 0.092(4) 0.052(3) 0.057(3) 0.045(3) F(6) 0.099(4) 0.121(5) 0.140(6) -0.038(3) 0.079(4) -0.077(4) O(1) 0.054(2) 0.027(2) 0.038(2) 0.006(2) -0.014(2) 0.010(2) O(2) 0.023(1) 0.033(2) 0.031(2) 0.003(1) -0.003(1) 0.000(1) O(3) 0.035(2) 0.040(2) 0.029(2) -0.011(2) -0.001(1) 0.010(2) O(4) 0.030(2) 0.038(2) 0.039(2) -0.002(1) 0.011(2) -0.004(2) O(5) 0.036(2) 0.038(2) 0.040(2) -0.020(2) 0.003(2) -0.004(2) N(1) 0.024(2) 0.031(2) 0.025(2) 0.003(2) -0.001(2) 0.000(2) C(1) 0.025(2) 0.019(2) 0.032(3) 0.003(2) 0.000(2) 0.002(2) C(2) 0.037(2) 0.017(2) 0.039(3) -0.003(2) 0.003(2) -0.005(2) C(3) 0.030(2) 0.027(2) 0.031(3) -0.002(2) 0.000(2) -0.008(2) C(4) 0.027(2) 0.026(2) 0.015(2) 0.004(2) 0.000(2) -0.004(2) C(5) 0.024(2) 0.024(2) 0.020(2) 0.004(2) 0.001(2) 0.000(2) C(6) 0.053(3) 0.022(2) 0.046(3) -0.006(2) 0.005(3) 0.003(2) C(7) 0.032(2) 0.036(3) 0.019(2) 0.004(2) -0.004(2) 0.000(2) C(8) 0.034(3) 0.076(4) 0.037(3) 0.015(3) -0.006(2) 0.008(3) C(9) 0.044(3) 0.037(3) 0.031(3) -0.002(2) 0.006(2) -0.006(2) C(10) 0.057(3) 0.031(2) 0.027(3) 0.006(2) -0.007(2) 0.003(2) C(11) 0.030(2) 0.020(2) 0.034(3) 0.006(2) -0.002(2) -0.002(2) C(12) 0.028(2) 0.030(2) 0.027(2) -0.001(2) -0.006(2) 0.001(2) C(13) 0.023(2) 0.025(2) 0.023(2) -0.001(2) -0.005(2) 0.000(2) C(14) 0.022(2) 0.021(2) 0.025(2) -0.002(2) 0.001(2) 0.004(2) C(15) 0.035(2) 0.037(3) 0.027(3) -0.006(2) -0.005(2) 0.007(2) C(16) 0.056(3) 0.049(3) 0.042(3) -0.016(3) -0.009(3) 0.023(3) C(17) 0.049(3) 0.043(3) 0.039(3) -0.017(3) 0.006(2) 0.013(2) C(18) 0.036(3) 0.032(2) 0.035(3) -0.011(2) 0.004(2) -0.003(2) C(19) 0.031(2) 0.023(2) 0.029(3) -0.007(2) 0.002(2) 0.000(2) C(20) 0.022(2) 0.019(2) 0.029(2) -0.003(2) 0.004(2) -0.001(2) C(21) 0.032(2) 0.028(2) 0.031(3) 0.003(2) 0.007(2) 0.002(2) C(22) 0.045(3) 0.029(2) 0.041(3) 0.011(2) 0.007(2) 0.003(2) C(23) 0.039(3) 0.034(3) 0.031(3) 0.005(2) 0.008(2) -0.005(2) C(24) 0.038(3) 0.037(3) 0.027(3) 0.000(2) 0.007(2) -0.004(2) C(25) 0.035(2) 0.026(2) 0.031(3) 0.000(2) 0.000(2) 0.001(2) C(26) 0.062(4) 0.057(4) 0.032(3) -0.020(3) 0.001(3) 0.017(3) C(27) 0.041(3) 0.069(4) 0.067(5) -0.004(3) 0.029(3) -0.011(4) C(28) 0.034(3) 0.078(5) 0.056(4) -0.030(3) -0.003(3) -0.012(3) C(29) 0.027(2) 0.037(3) 0.035(3) 0.006(2) 0.003(2) 0.004(2) C(30) 0.046(3) 0.049(4) 0.088(6) 0.024(3) 0.006(3) 0.022(4) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00240|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6050 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0470 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0803 _refine_ls_wR_factor_gt 0.0803 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.293 _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.64 _refine_diff_density_max 0.89 #------------------------------------------------------------------------------ _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) 2.355(1) 1_555 1_555 yes Ru(1) P(2) 2.242(1) 1_555 1_555 yes Ru(1) N(1) 2.048(4) 1_555 1_555 yes Ru(1) C(1) 2.162(4) 1_555 1_555 yes Ru(1) C(2) 2.250(4) 1_555 1_555 yes Ru(1) C(3) 2.270(5) 1_555 1_555 yes Ru(1) C(4) 2.307(4) 1_555 1_555 yes Ru(1) C(5) 2.233(4) 1_555 1_555 yes P(1) C(13) 1.850(4) 1_555 1_555 yes P(1) C(14) 1.819(4) 1_555 1_555 yes P(1) C(20) 1.832(4) 1_555 1_555 yes P(2) O(3) 1.591(4) 1_555 1_555 yes P(2) O(4) 1.588(4) 1_555 1_555 yes P(2) O(5) 1.607(3) 1_555 1_555 yes P(3) F(1) 1.510(6) 1_555 1_555 yes P(3) F(2) 1.613(6) 1_555 1_555 yes P(3) F(3) 1.600(6) 1_555 1_555 yes P(3) F(4) 1.566(6) 1_555 1_555 yes P(3) F(5) 1.568(4) 1_555 1_555 yes P(3) F(6) 1.578(5) 1_555 1_555 yes O(1) C(11) 1.198(6) 1_555 1_555 yes O(2) C(11) 1.364(6) 1_555 1_555 yes O(2) C(12) 1.439(6) 1_555 1_555 yes O(3) C(26) 1.441(6) 1_555 1_555 yes O(4) C(27) 1.433(7) 1_555 1_555 yes O(5) C(28) 1.443(7) 1_555 1_555 yes N(1) C(29) 1.128(6) 1_555 1_555 yes C(1) C(2) 1.434(6) 1_555 1_555 yes C(1) C(5) 1.446(6) 1_555 1_555 yes C(1) C(11) 1.474(6) 1_555 1_555 yes C(2) C(3) 1.409(7) 1_555 1_555 yes C(2) C(6) 1.503(7) 1_555 1_555 yes C(3) C(4) 1.433(7) 1_555 1_555 yes C(3) H(1) 0.950 1_555 1_555 no C(4) C(5) 1.408(6) 1_555 1_555 yes C(4) C(7) 1.515(6) 1_555 1_555 yes C(5) H(2) 0.950 1_555 1_555 no C(6) H(3) 0.950 1_555 1_555 no C(6) H(4) 0.950 1_555 1_555 no C(6) H(5) 0.950 1_555 1_555 no C(7) C(8) 1.538(7) 1_555 1_555 yes C(7) C(9) 1.539(7) 1_555 1_555 yes C(7) C(10) 1.533(7) 1_555 1_555 yes C(8) H(6) 0.950 1_555 1_555 no C(8) H(7) 0.950 1_555 1_555 no C(8) H(8) 0.950 1_555 1_555 no C(9) H(9) 0.950 1_555 1_555 no C(9) H(10) 0.950 1_555 1_555 no C(9) H(11) 0.950 1_555 1_555 no C(10) H(12) 0.950 1_555 1_555 no C(10) H(13) 0.950 1_555 1_555 no C(10) H(14) 0.950 1_555 1_555 no C(12) C(13) 1.526(7) 1_555 1_555 yes C(12) H(15) 0.950 1_555 1_555 no C(12) H(16) 0.950 1_555 1_555 no C(13) H(17) 0.950 1_555 1_555 no C(13) H(18) 0.950 1_555 1_555 no C(14) C(15) 1.390(7) 1_555 1_555 yes C(14) C(19) 1.387(6) 1_555 1_555 yes C(15) C(16) 1.380(7) 1_555 1_555 yes C(15) H(19) 0.950 1_555 1_555 no C(16) C(17) 1.382(8) 1_555 1_555 yes C(16) H(20) 0.950 1_555 1_555 no C(17) C(18) 1.355(8) 1_555 1_555 yes C(17) H(21) 0.950 1_555 1_555 no C(18) C(19) 1.396(7) 1_555 1_555 yes C(18) H(22) 0.950 1_555 1_555 no C(19) H(23) 0.950 1_555 1_555 no C(20) C(21) 1.399(6) 1_555 1_555 yes C(20) C(25) 1.392(7) 1_555 1_555 yes C(21) C(22) 1.396(7) 1_555 1_555 yes C(21) H(24) 0.950 1_555 1_555 no C(22) C(23) 1.369(8) 1_555 1_555 yes C(22) H(25) 0.950 1_555 1_555 no C(23) C(24) 1.386(7) 1_555 1_555 yes C(23) H(26) 0.950 1_555 1_555 no C(24) C(25) 1.394(7) 1_555 1_555 yes C(24) H(27) 0.950 1_555 1_555 no C(25) H(28) 0.950 1_555 1_555 no C(26) H(29) 0.950 1_555 1_555 no C(26) H(30) 0.950 1_555 1_555 no C(26) H(31) 0.950 1_555 1_555 no C(27) H(32) 0.950 1_555 1_555 no C(27) H(33) 0.950 1_555 1_555 no C(27) H(34) 0.950 1_555 1_555 no C(28) H(35) 0.950 1_555 1_555 no C(28) H(36) 0.950 1_555 1_555 no C(28) H(37) 0.950 1_555 1_555 no C(29) C(30) 1.463(7) 1_555 1_555 yes C(30) H(38) 0.950 1_555 1_555 no C(30) H(39) 0.950 1_555 1_555 no C(30) H(40) 0.950 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Ru(1) P(2) 90.13(4) 1_555 1_555 1_555 yes P(1) Ru(1) N(1) 89.1(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(1) 96.8(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(2) 129.9(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(3) 156.5(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(4) 126.5(1) 1_555 1_555 1_555 yes P(1) Ru(1) C(5) 96.3(1) 1_555 1_555 1_555 yes P(2) Ru(1) N(1) 88.3(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(1) 114.5(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(2) 93.1(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(3) 107.3(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(4) 143.1(1) 1_555 1_555 1_555 yes P(2) Ru(1) C(5) 152.6(1) 1_555 1_555 1_555 yes N(1) Ru(1) C(1) 156.3(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(2) 141.0(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(3) 106.6(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(4) 96.0(2) 1_555 1_555 1_555 yes N(1) Ru(1) C(5) 118.3(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 37.9(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 61.9(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 62.2(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 38.4(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 36.3(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 61.3(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 62.5(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 36.5(2) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 61.0(2) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 36.1(1) 1_555 1_555 1_555 yes Ru(1) P(1) C(13) 115.5(1) 1_555 1_555 1_555 yes Ru(1) P(1) C(14) 116.6(2) 1_555 1_555 1_555 yes Ru(1) P(1) C(20) 117.3(1) 1_555 1_555 1_555 yes C(13) P(1) C(14) 103.6(2) 1_555 1_555 1_555 yes C(13) P(1) C(20) 101.9(2) 1_555 1_555 1_555 yes C(14) P(1) C(20) 99.6(2) 1_555 1_555 1_555 yes Ru(1) P(2) O(3) 114.1(1) 1_555 1_555 1_555 yes Ru(1) P(2) O(4) 113.3(1) 1_555 1_555 1_555 yes Ru(1) P(2) O(5) 119.0(2) 1_555 1_555 1_555 yes O(3) P(2) O(4) 106.9(2) 1_555 1_555 1_555 yes O(3) P(2) O(5) 98.4(2) 1_555 1_555 1_555 yes O(4) P(2) O(5) 103.3(2) 1_555 1_555 1_555 yes F(1) P(3) F(2) 179.1(6) 1_555 1_555 1_555 yes F(1) P(3) F(3) 96.1(6) 1_555 1_555 1_555 yes F(1) P(3) F(4) 94.1(6) 1_555 1_555 1_555 yes F(1) P(3) F(5) 90.2(4) 1_555 1_555 1_555 yes F(1) P(3) F(6) 89.0(4) 1_555 1_555 1_555 yes F(2) P(3) F(3) 84.5(4) 1_555 1_555 1_555 yes F(2) P(3) F(4) 85.3(4) 1_555 1_555 1_555 yes F(2) P(3) F(5) 90.3(3) 1_555 1_555 1_555 yes F(2) P(3) F(6) 90.5(4) 1_555 1_555 1_555 yes F(3) P(3) F(4) 169.8(4) 1_555 1_555 1_555 yes F(3) P(3) F(5) 94.4(3) 1_555 1_555 1_555 yes F(3) P(3) F(6) 87.3(3) 1_555 1_555 1_555 yes F(4) P(3) F(5) 86.0(3) 1_555 1_555 1_555 yes F(4) P(3) F(6) 92.4(3) 1_555 1_555 1_555 yes F(5) P(3) F(6) 178.1(3) 1_555 1_555 1_555 yes C(11) O(2) C(12) 114.1(4) 1_555 1_555 1_555 yes P(2) O(3) C(26) 127.9(3) 1_555 1_555 1_555 yes P(2) O(4) C(27) 124.0(4) 1_555 1_555 1_555 yes P(2) O(5) C(28) 118.9(4) 1_555 1_555 1_555 yes Ru(1) N(1) C(29) 177.8(4) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 74.4(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(5) 73.5(2) 1_555 1_555 1_555 yes Ru(1) C(1) C(11) 113.3(3) 1_555 1_555 1_555 yes C(2) C(1) C(5) 107.9(4) 1_555 1_555 1_555 yes C(2) C(1) C(11) 125.0(4) 1_555 1_555 1_555 yes C(5) C(1) C(11) 126.9(4) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 67.8(2) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 72.6(3) 1_555 1_555 1_555 yes Ru(1) C(2) C(6) 129.2(4) 1_555 1_555 1_555 yes C(1) C(2) C(3) 106.8(4) 1_555 1_555 1_555 yes C(1) C(2) C(6) 126.8(5) 1_555 1_555 1_555 yes C(3) C(2) C(6) 126.1(4) 1_555 1_555 1_555 yes Ru(1) C(3) C(2) 71.1(3) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 73.1(2) 1_555 1_555 1_555 yes Ru(1) C(3) H(1) 122.3(4) 1_555 1_555 1_555 no C(2) C(3) C(4) 109.8(4) 1_555 1_555 1_555 yes C(2) C(3) H(1) 125.1(5) 1_555 1_555 1_555 no C(4) C(3) H(1) 125.1(5) 1_555 1_555 1_555 no Ru(1) C(4) C(3) 70.4(3) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 69.1(2) 1_555 1_555 1_555 yes Ru(1) C(4) C(7) 134.0(3) 1_555 1_555 1_555 yes C(3) C(4) C(5) 107.2(4) 1_555 1_555 1_555 yes C(3) C(4) C(7) 124.9(4) 1_555 1_555 1_555 yes C(5) C(4) C(7) 127.0(4) 1_555 1_555 1_555 yes Ru(1) C(5) C(1) 68.2(2) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 74.8(3) 1_555 1_555 1_555 yes Ru(1) C(5) H(2) 122.7(3) 1_555 1_555 1_555 no C(1) C(5) C(4) 108.2(4) 1_555 1_555 1_555 yes C(1) C(5) H(2) 125.9(4) 1_555 1_555 1_555 no C(4) C(5) H(2) 125.9(4) 1_555 1_555 1_555 no C(2) C(6) H(3) 109.5(5) 1_555 1_555 1_555 no C(2) C(6) H(4) 109.5(5) 1_555 1_555 1_555 no C(2) C(6) H(5) 109.5(5) 1_555 1_555 1_555 no H(3) C(6) H(4) 109.5(6) 1_555 1_555 1_555 no H(3) C(6) H(5) 109.5(5) 1_555 1_555 1_555 no H(4) C(6) H(5) 109.5(5) 1_555 1_555 1_555 no C(4) C(7) C(8) 110.9(4) 1_555 1_555 1_555 yes C(4) C(7) C(9) 106.0(4) 1_555 1_555 1_555 yes C(4) C(7) C(10) 113.6(4) 1_555 1_555 1_555 yes C(8) C(7) C(9) 108.2(4) 1_555 1_555 1_555 yes C(8) C(7) C(10) 109.4(5) 1_555 1_555 1_555 yes C(9) C(7) C(10) 108.5(4) 1_555 1_555 1_555 yes C(7) C(8) H(6) 109.5(6) 1_555 1_555 1_555 no C(7) C(8) H(7) 109.5(5) 1_555 1_555 1_555 no C(7) C(8) H(8) 109.5(5) 1_555 1_555 1_555 no H(6) C(8) H(7) 109.5(6) 1_555 1_555 1_555 no H(6) C(8) H(8) 109.5(6) 1_555 1_555 1_555 no H(7) C(8) H(8) 109.5(7) 1_555 1_555 1_555 no C(7) C(9) H(9) 109.5(5) 1_555 1_555 1_555 no C(7) C(9) H(10) 109.5(5) 1_555 1_555 1_555 no C(7) C(9) H(11) 109.5(5) 1_555 1_555 1_555 no H(9) C(9) H(10) 109.5(5) 1_555 1_555 1_555 no H(9) C(9) H(11) 109.5(5) 1_555 1_555 1_555 no H(10) C(9) H(11) 109.5(5) 1_555 1_555 1_555 no C(7) C(10) H(12) 109.5(4) 1_555 1_555 1_555 no C(7) C(10) H(13) 109.5(5) 1_555 1_555 1_555 no C(7) C(10) H(14) 109.5(5) 1_555 1_555 1_555 no H(12) C(10) H(13) 109.5(5) 1_555 1_555 1_555 no H(12) C(10) H(14) 109.5(6) 1_555 1_555 1_555 no H(13) C(10) H(14) 109.5(5) 1_555 1_555 1_555 no O(1) C(11) O(2) 123.8(4) 1_555 1_555 1_555 yes O(1) C(11) C(1) 126.7(4) 1_555 1_555 1_555 yes O(2) C(11) C(1) 109.3(4) 1_555 1_555 1_555 yes O(2) C(12) C(13) 109.7(4) 1_555 1_555 1_555 yes O(2) C(12) H(15) 109.4(4) 1_555 1_555 1_555 no O(2) C(12) H(16) 109.4(4) 1_555 1_555 1_555 no C(13) C(12) H(15) 109.4(4) 1_555 1_555 1_555 no C(13) C(12) H(16) 109.4(4) 1_555 1_555 1_555 no H(15) C(12) H(16) 109.5(4) 1_555 1_555 1_555 no P(1) C(13) C(12) 115.7(3) 1_555 1_555 1_555 yes P(1) C(13) H(17) 107.9(3) 1_555 1_555 1_555 no P(1) C(13) H(18) 107.9(3) 1_555 1_555 1_555 no C(12) C(13) H(17) 107.9(4) 1_555 1_555 1_555 no C(12) C(13) H(18) 107.9(4) 1_555 1_555 1_555 no H(17) C(13) H(18) 109.5(5) 1_555 1_555 1_555 no P(1) C(14) C(15) 118.7(3) 1_555 1_555 1_555 yes P(1) C(14) C(19) 122.4(4) 1_555 1_555 1_555 yes C(15) C(14) C(19) 118.8(4) 1_555 1_555 1_555 yes C(14) C(15) C(16) 120.0(5) 1_555 1_555 1_555 yes C(14) C(15) H(19) 120.0(5) 1_555 1_555 1_555 no C(16) C(15) H(19) 120.0(5) 1_555 1_555 1_555 no C(15) C(16) C(17) 121.1(5) 1_555 1_555 1_555 yes C(15) C(16) H(20) 119.5(6) 1_555 1_555 1_555 no C(17) C(16) H(20) 119.5(6) 1_555 1_555 1_555 no C(16) C(17) C(18) 119.2(5) 1_555 1_555 1_555 yes C(16) C(17) H(21) 120.4(6) 1_555 1_555 1_555 no C(18) C(17) H(21) 120.4(6) 1_555 1_555 1_555 no C(17) C(18) C(19) 120.9(5) 1_555 1_555 1_555 yes C(17) C(18) H(22) 119.5(5) 1_555 1_555 1_555 no C(19) C(18) H(22) 119.5(5) 1_555 1_555 1_555 no C(14) C(19) C(18) 120.0(5) 1_555 1_555 1_555 yes C(14) C(19) H(23) 120.0(4) 1_555 1_555 1_555 no C(18) C(19) H(23) 120.0(5) 1_555 1_555 1_555 no P(1) C(20) C(21) 119.1(4) 1_555 1_555 1_555 yes P(1) C(20) C(25) 122.4(3) 1_555 1_555 1_555 yes C(21) C(20) C(25) 118.5(4) 1_555 1_555 1_555 yes C(20) C(21) C(22) 120.3(5) 1_555 1_555 1_555 yes C(20) C(21) H(24) 119.8(5) 1_555 1_555 1_555 no C(22) C(21) H(24) 119.8(5) 1_555 1_555 1_555 no C(21) C(22) C(23) 120.5(5) 1_555 1_555 1_555 yes C(21) C(22) H(25) 119.8(6) 1_555 1_555 1_555 no C(23) C(22) H(25) 119.8(5) 1_555 1_555 1_555 no C(22) C(23) C(24) 120.0(5) 1_555 1_555 1_555 yes C(22) C(23) H(26) 120.0(5) 1_555 1_555 1_555 no C(24) C(23) H(26) 120.0(5) 1_555 1_555 1_555 no C(23) C(24) C(25) 120.1(5) 1_555 1_555 1_555 yes C(23) C(24) H(27) 120.0(5) 1_555 1_555 1_555 no C(25) C(24) H(27) 120.0(5) 1_555 1_555 1_555 no C(20) C(25) C(24) 120.6(4) 1_555 1_555 1_555 yes C(20) C(25) H(28) 119.7(5) 1_555 1_555 1_555 no C(24) C(25) H(28) 119.7(5) 1_555 1_555 1_555 no O(3) C(26) H(29) 109.5(6) 1_555 1_555 1_555 no O(3) C(26) H(30) 109.5(5) 1_555 1_555 1_555 no O(3) C(26) H(31) 109.5(5) 1_555 1_555 1_555 no H(29) C(26) H(30) 109.5(6) 1_555 1_555 1_555 no H(29) C(26) H(31) 109.5(6) 1_555 1_555 1_555 no H(30) C(26) H(31) 109.5(7) 1_555 1_555 1_555 no O(4) C(27) H(32) 109.5(7) 1_555 1_555 1_555 no O(4) C(27) H(33) 109.5(5) 1_555 1_555 1_555 no O(4) C(27) H(34) 109.5(6) 1_555 1_555 1_555 no H(32) C(27) H(33) 109.5(7) 1_555 1_555 1_555 no H(32) C(27) H(34) 109.5(6) 1_555 1_555 1_555 no H(33) C(27) H(34) 109.5(8) 1_555 1_555 1_555 no O(5) C(28) H(35) 109.5(5) 1_555 1_555 1_555 no O(5) C(28) H(36) 109.5(6) 1_555 1_555 1_555 no O(5) C(28) H(37) 109.5(7) 1_555 1_555 1_555 no H(35) C(28) H(36) 109.5(8) 1_555 1_555 1_555 no H(35) C(28) H(37) 109.5(7) 1_555 1_555 1_555 no H(36) C(28) H(37) 109.5(6) 1_555 1_555 1_555 no N(1) C(29) C(30) 178.9(6) 1_555 1_555 1_555 yes C(29) C(30) H(38) 109.5(6) 1_555 1_555 1_555 no C(29) C(30) H(39) 109.5(6) 1_555 1_555 1_555 no C(29) C(30) H(40) 109.5(6) 1_555 1_555 1_555 no H(38) C(30) H(39) 109.5(7) 1_555 1_555 1_555 no H(38) C(30) H(40) 109.5(8) 1_555 1_555 1_555 no H(39) C(30) H(40) 109.5(7) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru(1) P(1) C(13) C(12) -76.8(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(14) C(15) -25.1(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(14) C(19) 159.7(3) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(20) C(21) 80.4(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(1) C(20) C(25) -97.2(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(3) C(26) 153.9(5) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(4) C(27) 173.1(4) 1_555 1_555 1_555 1_555 yes Ru(1) P(2) O(5) C(28) 60.8(4) 1_555 1_555 1_555 1_555 yes Ru(1) N(1) C(29) C(30) 22(39) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(3) -62.6(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(2) C(6) 123.1(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(5) C(4) 64.6(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(11) O(1) -94.5(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(1) C(11) O(2) 80.0(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(5) 66.4(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(1) C(11) -107.8(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(2) C(3) C(4) -63.3(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(1) 59.4(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(2) C(6) -126.2(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(5) -59.5(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(3) C(4) C(7) 130.6(4) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(3) C(2) 62.0(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(5) C(1) -60.4(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(8) 62.2(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(9) 179.5(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(4) C(7) C(10) -61.5(6) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(2) -67.0(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(1) C(11) 107.0(5) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(3) 60.4(3) 1_555 1_555 1_555 1_555 yes Ru(1) C(5) C(4) C(7) -130.0(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(3) 55.1(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(4) -67.6(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) P(2) O(5) 170.6(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) N(1) C(29) 51(10) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(2) -153.9(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(5) 91.5(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(1) C(11) -32.1(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(1) 34.6(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(3) 151.8(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(2) C(6) -85.4(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(2) -65.5(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(3) C(4) 53.0(5) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(3) -156.7(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(5) -38.5(3) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(4) C(7) 83.3(4) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(1) -93.1(2) 1_555 1_555 1_555 1_555 yes P(1) Ru(1) C(5) C(4) 149.8(2) 1_555 1_555 1_555 1_555 yes P(1) C(13) C(12) O(2) 38.5(5) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(15) C(16) -177.6(5) 1_555 1_555 1_555 1_555 yes P(1) C(14) C(19) C(18) 178.2(4) 1_555 1_555 1_555 1_555 yes P(1) C(20) C(21) C(22) -179.2(4) 1_555 1_555 1_555 1_555 yes P(1) C(20) C(25) C(24) -180.0(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(13) -73.5(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(14) 164.5(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) P(1) C(20) 46.6(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) N(1) C(29) -38(10) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(2) -60.7(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(5) -175.2(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(1) C(11) 61.2(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(1) 127.4(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(3) -115.5(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(2) C(6) 7.3(5) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(2) 70.8(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(3) C(4) -170.6(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(3) 15.0(3) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(5) 133.1(2) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(4) C(7) -105.0(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(1) 9.6(4) 1_555 1_555 1_555 1_555 yes P(2) Ru(1) C(5) C(4) -107.6(3) 1_555 1_555 1_555 1_555 yes O(1) C(11) O(2) C(12) 38.1(6) 1_555 1_555 1_555 1_555 yes O(1) C(11) C(1) C(2) -7.8(8) 1_555 1_555 1_555 1_555 yes O(1) C(11) C(1) C(5) 179.2(5) 1_555 1_555 1_555 1_555 yes O(2) C(11) C(1) C(2) 166.7(4) 1_555 1_555 1_555 1_555 yes O(2) C(11) C(1) C(5) -6.3(6) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) N(1) 144.2(2) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(1) -42.5(2) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(2) -74.8(2) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(3) -108.9(2) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(4) -118.2(2) 1_555 1_555 1_555 1_555 yes O(3) P(2) Ru(1) C(5) -49.0(3) 1_555 1_555 1_555 1_555 yes O(3) P(2) O(4) C(27) 46.5(5) 1_555 1_555 1_555 1_555 yes O(3) P(2) O(5) C(28) -175.5(4) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) N(1) 21.5(2) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(1) -165.2(2) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(2) 162.4(2) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(3) 128.4(2) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(4) 119.1(2) 1_555 1_555 1_555 1_555 yes O(4) P(2) Ru(1) C(5) -171.7(3) 1_555 1_555 1_555 1_555 yes O(4) P(2) O(3) C(26) -80.0(5) 1_555 1_555 1_555 1_555 yes O(4) P(2) O(5) C(28) -65.8(5) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) N(1) -100.3(2) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(1) 73.1(2) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(2) 40.7(2) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(3) 6.6(2) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(4) -2.6(3) 1_555 1_555 1_555 1_555 yes O(5) P(2) Ru(1) C(5) 66.6(3) 1_555 1_555 1_555 1_555 yes O(5) P(2) O(3) C(26) 26.8(5) 1_555 1_555 1_555 1_555 yes O(5) P(2) O(4) C(27) -56.7(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(13) -161.7(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(14) 76.2(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) P(1) C(20) -41.6(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(2) 102.6(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(5) -11.9(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(1) C(11) -135.6(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(1) -141.5(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(3) -24.4(4) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(2) C(6) 98.4(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(2) 164.3(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(3) C(4) -77.2(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(3) 110.1(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(5) -131.8(3) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(4) C(7) -10.0(5) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(1) 174.6(2) 1_555 1_555 1_555 1_555 yes N(1) Ru(1) C(5) C(4) 57.4(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(13) 41.2(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(14) -80.8(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) P(1) C(20) 161.4(2) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) N(1) C(29) 157(10) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(3) 117.1(4) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(2) C(6) -120.1(6) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(2) -38.2(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(3) C(4) 80.3(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(3) -79.5(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(5) 38.6(3) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(4) C(7) 160.4(5) 1_555 1_555 1_555 1_555 yes C(1) Ru(1) C(5) C(4) -117.2(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(3) -117.1(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(4) -80.6(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) Ru(1) C(5) -39.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -3.9(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(2) 39.0(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(3) 80.4(3) 1_555 1_555 1_555 1_555 yes C(1) C(5) Ru(1) C(4) 117.2(4) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(3) 0.0(5) 1_555 1_555 1_555 1_555 yes C(1) C(5) C(4) C(7) 169.6(4) 1_555 1_555 1_555 1_555 yes C(1) C(11) O(2) C(12) -136.6(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(13) 20.7(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(14) -101.4(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) P(1) C(20) 140.8(2) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) N(1) C(29) -130(10) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(5) -114.5(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(1) C(11) 121.8(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(3) C(4) 118.6(4) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(3) -36.4(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(5) 81.8(3) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(4) C(7) -156.4(5) 1_555 1_555 1_555 1_555 yes C(2) Ru(1) C(5) C(4) -78.2(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(3) 36.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(4) 78.2(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) Ru(1) C(5) 114.5(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(5) C(4) -2.4(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(4) -118.6(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) Ru(1) C(5) -82.1(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 2.5(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(7) -167.4(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(13) 65.3(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(14) -56.7(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) P(1) C(20) -174.6(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) N(1) C(29) -145(10) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(5) -77.8(3) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(1) C(11) 158.5(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(2) C(6) 122.8(6) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(5) 118.2(4) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(4) C(7) -120.0(5) 1_555 1_555 1_555 1_555 yes C(3) Ru(1) C(5) C(4) -36.8(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(4) 36.5(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) Ru(1) C(5) 77.6(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(5) 3.8(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(11) -170.3(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) Ru(1) C(5) -118.2(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(8) -33.8(6) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(9) 83.5(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(7) C(10) -157.5(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(13) 101.5(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(14) -20.5(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) P(1) C(20) -138.4(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) N(1) C(29) 178(10) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(5) -36.3(2) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(1) C(11) -160.0(4) 1_555 1_555 1_555 1_555 yes C(4) Ru(1) C(2) C(6) 159.3(5) 1_555 1_555 1_555 1_555 yes C(4) C(3) Ru(1) C(5) 36.4(2) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(6) 170.5(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(1) C(11) 171.6(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(13) 79.9(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(14) -42.2(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) P(1) C(20) -160.0(2) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) N(1) C(29) 149(10) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(1) C(11) -123.6(4) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(2) C(6) -159.6(5) 1_555 1_555 1_555 1_555 yes C(5) Ru(1) C(4) C(7) 121.8(6) 1_555 1_555 1_555 1_555 yes C(5) C(1) C(2) C(6) -170.5(5) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(8) 158.4(5) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(9) -84.4(5) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(7) C(10) 34.7(7) 1_555 1_555 1_555 1_555 yes C(6) C(2) C(1) C(11) 15.3(8) 1_555 1_555 1_555 1_555 yes C(11) O(2) C(12) C(13) 61.3(5) 1_555 1_555 1_555 1_555 yes C(12) C(13) P(1) C(14) 51.9(4) 1_555 1_555 1_555 1_555 yes C(12) C(13) P(1) C(20) 154.9(3) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(14) C(15) -153.1(4) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(14) C(19) 31.7(4) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(20) C(21) -152.5(4) 1_555 1_555 1_555 1_555 yes C(13) P(1) C(20) C(25) 29.8(4) 1_555 1_555 1_555 1_555 yes C(14) P(1) C(20) C(21) -46.2(4) 1_555 1_555 1_555 1_555 yes C(14) P(1) C(20) C(25) 136.1(4) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 0(1) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(18) C(17) -1.9(8) 1_555 1_555 1_555 1_555 yes C(15) C(14) P(1) C(20) 102.1(4) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(19) C(18) 3.1(7) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 1(1) 1_555 1_555 1_555 1_555 yes C(16) C(15) C(14) C(19) -2.2(8) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -0.2(9) 1_555 1_555 1_555 1_555 yes C(19) C(14) P(1) C(20) -73.1(4) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 0.0(8) 1_555 1_555 1_555 1_555 yes C(20) C(25) C(24) C(23) -1.9(8) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(25) C(24) 2.4(7) 1_555 1_555 1_555 1_555 yes C(21) C(22) C(23) C(24) 0.5(8) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(20) C(25) -1.4(7) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) 0.5(8) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #===END