Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_LDF43 data_global _journal_coden_Cambridge 186 #------------------------------------------------------------------------------ _audit_creation_date '19100-08-16' _audit_creation_method 'by teXsan v1.8' _audit_update_record ? #------------------------------------------------------------------------------ _publ_requested_journal ' Dalton Trans.' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_contact_author_name ' Prof Leslie D Field' _publ_contact_author_address ; Prof Leslie D Field School of Chemistry University of Sydney Sydney NSW 2006 AUSTRALIA ; _publ_contact_letter ; ENTER TEXT OF LETTER ; loop_ _publ_author_name 'Leslie D. Field' 'Barbara A. Messerle' 'Irmi Buys' 'Trevor W. Hambley' _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ' ENTER ANY FOOTNOTES TO TITLE ' _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.8. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Sheldrick, G.M. (1985). In: "Crystallographic Computing 3" (Eds G.M. Sheldrick, C. Kruger and R. Goddard) Oxford University Press, pp. 175-189. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; data_compound _database_code_CSD 158383 #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; SHELXS86 (Sheldrick, 1985) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #------------------------------------------------------------------------------ _cell_length_a 16.089(3) _cell_length_b 10.260(2) _cell_length_c 33.837(7) _cell_angle_alpha 90 _cell_angle_beta 96.80(2) _cell_angle_gamma 90 _cell_volume 5546(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'prism' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.515 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1264.90 _chemical_formula_analytical ? _chemical_formula_sum 'C53 H46 Cl4 N8 O4 P2 Ru2 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 2552 _exptl_absorpt_coefficient_mu 3.890 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 0.997 _exptl_absorpt_correction_T_min 0.836 _exptl_special_details ; The scan width was (1.47+0.14tan\q)\% with an \w scan speed of 16\% per minute (up to 7 scans to achieve I/\s(I) > 15). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu Ka' _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_% -18.58 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 2 8 2 2 7 3 3 2 _diffrn_reflns_number 6449 _reflns_number_total 6105 _reflns_number_gt 4865 _reflns_threshold_expression I>2.50\s(I) _diffrn_reflns_av_R_equivalents 0.03786 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 56.14 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.01719 _diffrn_orient_matrix_UB_12 0.09260 _diffrn_orient_matrix_UB_13 -0.00456 _diffrn_orient_matrix_UB_21 -0.05834 _diffrn_orient_matrix_UB_22 0.02819 _diffrn_orient_matrix_UB_23 0.00235 _diffrn_orient_matrix_UB_31 0.01486 _diffrn_orient_matrix_UB_32 0.01160 _diffrn_orient_matrix_UB_33 0.02932 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 244 0.017 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 212 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl 0 4 0.348 0.702 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 16 0.029 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 12 0.283 0.434 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru 0 4 -0.105 3.296 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 4 0.047 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Ru(1) 0.71596(4) 0.47787(6) 0.12530(2) 0.0394(2) 1.000 . Uani d ? Ru(2) 0.52451(4) 0.43806(6) 0.14040(2) 0.0384(2) 1.000 . Uani d ? Cl(1) 0.5928(1) 0.5917(2) 0.09497(5) 0.0469(6) 1.000 . Uani d ? Cl(2) 0.6394(1) 0.5124(2) 0.18651(5) 0.0454(6) 1.000 . Uani d ? Cl(3) 0.6260(1) 0.2912(2) 0.11761(5) 0.0455(6) 1.000 . Uani d ? Cl(4) 0.3848(2) 0.0374(3) 0.3762(1) 0.118(1) 1.000 . Uani d ? P(1) 0.7751(1) 0.4289(2) 0.06930(6) 0.0450(6) 1.000 . Uani d ? P(2) 0.4839(1) 0.2872(2) 0.18246(6) 0.0412(6) 1.000 . Uani d ? O(1) 0.883(1) 0.183(2) 0.9018(5) 0.163(8) 0.67(6) . Uani d ? O(2) 0.6294(9) 0.097(2) 0.7058(5) 0.258(8) 1.00(4) . Uani d ? O(3) 0.4408(7) 0.1740(9) 0.5838(2) 0.137(4) 1.000 . Uani d ? O(4) 0.383(1) 0.033(1) 0.9372(6) 0.35(1) 1.000 . Uani d ? N(1) 0.7760(4) 0.6465(6) 0.1404(2) 0.045(2) 1.000 . Uani d ? N(2) 0.8584(4) 0.6554(7) 0.1555(2) 0.054(2) 1.000 . Uani d ? N(3) 0.8844(4) 0.4341(7) 0.1716(2) 0.057(2) 1.000 . Uani d ? N(4) 0.8070(4) 0.3832(7) 0.1606(2) 0.048(2) 1.000 . Uani d ? N(5) 0.4357(4) 0.3928(6) 0.0952(2) 0.047(2) 1.000 . Uani d ? N(6) 0.3537(4) 0.4249(7) 0.0949(2) 0.058(2) 1.000 . Uani d ? N(7) 0.4503(4) 0.5902(6) 0.1534(2) 0.048(2) 1.000 . Uani d ? N(8) 0.3662(5) 0.5919(7) 0.1432(2) 0.059(3) 1.000 . Uani d ? C(1) 0.7459(6) 0.7633(9) 0.1453(2) 0.056(3) 1.000 . Uani d ? C(2) 0.8072(7) 0.8479(9) 0.1621(3) 0.067(3) 1.000 . Uani d ? C(3) 0.8778(6) 0.776(1) 0.1682(3) 0.068(3) 1.000 . Uani d ? C(4) 0.9114(5) 0.547(1) 0.1519(3) 0.062(3) 1.000 . Uani d ? C(5) 0.9291(6) 0.354(1) 0.1971(3) 0.079(4) 1.000 . Uani d ? C(6) 0.8815(7) 0.252(1) 0.2033(3) 0.076(4) 1.000 . Uani d ? C(7) 0.8057(5) 0.2732(8) 0.1801(2) 0.055(3) 1.000 . Uani d ? C(8) 0.4411(6) 0.3389(9) 0.0599(3) 0.064(3) 1.000 . Uani d ? C(9) 0.3629(8) 0.334(1) 0.0376(3) 0.085(4) 1.000 . Uani d ? C(10) 0.3093(7) 0.390(1) 0.0601(3) 0.085(4) 1.000 . Uani d ? C(11) 0.3229(5) 0.4762(9) 0.1299(3) 0.070(3) 1.000 . Uani d ? C(12) 0.3343(6) 0.707(1) 0.1504(3) 0.074(4) 1.000 . Uani d ? C(13) 0.3982(7) 0.7836(9) 0.1655(3) 0.070(4) 1.000 . Uani d ? C(14) 0.4700(6) 0.7075(8) 0.1666(2) 0.057(3) 1.000 . Uani d ? C(15) 0.8523(5) 0.3030(9) 0.0787(2) 0.052(3) 1.000 . Uani d ? C(16) 0.9421 0.3336 0.0833 0.070 1.000 . Uani c ? C(17) 0.9992(7) 0.224(1) 0.0951(3) 0.087(4) 1.000 . Uani d ? C(18) 0.970(1) 0.105(1) 0.0998(3) 0.100(5) 1.000 . Uani d ? C(19) 0.8841(9) 0.082(1) 0.0949(3) 0.093(5) 1.000 . Uani d ? C(20) 0.8277(7) 0.1776(9) 0.0844(3) 0.074(4) 1.000 . Uani d ? C(21) 0.7107(6) 0.3594(8) 0.0262(2) 0.052(3) 1.000 . Uani d ? C(22) 0.7471(6) 0.286(1) -0.0017(3) 0.077(4) 1.000 . Uani d ? C(23) 0.7019(8) 0.248(1) -0.0372(3) 0.094(4) 1.000 . Uani d ? C(24) 0.6190(7) 0.279(1) -0.0442(3) 0.082(4) 1.000 . Uani d ? C(25) 0.5821(6) 0.3521(9) -0.0170(2) 0.066(3) 1.000 . Uani d ? C(26) 0.6283(6) 0.3923(8) 0.0180(2) 0.056(3) 1.000 . Uani d ? C(27) 0.8236(5) 0.5580(8) 0.0430(2) 0.048(3) 1.000 . Uani d ? C(28) 0.8781(6) 0.5332(9) 0.0143(3) 0.068(3) 1.000 . Uani d ? C(29) 0.9061(7) 0.632(1) -0.0077(3) 0.087(4) 1.000 . Uani d ? C(30) 0.8820(7) 0.756(1) -0.0025(3) 0.087(4) 1.000 . Uani d ? C(31) 0.8272(7) 0.7836(9) 0.0253(3) 0.081(4) 1.000 . Uani d ? C(32) 0.7982(6) 0.6834(9) 0.0476(2) 0.061(3) 1.000 . Uani d ? C(33) 0.5654(5) 0.1728(7) 0.2020(2) 0.040(2) 1.000 . Uani d ? C(34) 0.6267(5) 0.2173(8) 0.2311(2) 0.051(3) 1.000 . Uani d ? C(35) 0.6887(5) 0.1355(8) 0.2480(2) 0.052(3) 1.000 . Uani d ? C(36) 0.6907(6) 0.0090(9) 0.2367(2) 0.060(3) 1.000 . Uani d ? C(37) 0.6308(6) -0.0343(9) 0.2078(3) 0.072(3) 1.000 . Uani d ? C(38) 0.5681(6) 0.0456(8) 0.1905(2) 0.059(3) 1.000 . Uani d ? C(39) 0.3999(5) 0.1847(7) 0.1590(2) 0.044(3) 1.000 . Uani d ? C(40) 0.4118(5) 0.1220(7) 0.1237(2) 0.053(3) 1.000 . Uani d ? C(41) 0.3473(7) 0.0544(9) 0.1020(3) 0.069(3) 1.000 . Uani d ? C(42) 0.2703(7) 0.050(1) 0.1159(3) 0.082(4) 1.000 . Uani d ? C(43) 0.2571(6) 0.111(1) 0.1504(3) 0.083(4) 1.000 . Uani d ? C(44) 0.3213(6) 0.1775(8) 0.1728(2) 0.058(3) 1.000 . Uani d ? C(45) 0.4478(5) 0.3358(8) 0.2299(2) 0.046(3) 1.000 . Uani d ? C(46) 0.4254(5) 0.2423(8) 0.2564(2) 0.055(3) 1.000 . Uani d ? C(47) 0.4009(6) 0.2758(9) 0.2928(3) 0.064(3) 1.000 . Uani d ? C(48) 0.4009(6) 0.402(1) 0.3041(3) 0.074(4) 1.000 . Uani d ? C(49) 0.4242(7) 0.4974(9) 0.2789(3) 0.079(4) 1.000 . Uani d ? C(50) 0.4486(6) 0.4618(9) 0.2417(2) 0.064(3) 1.000 . Uani d ? C(51) 0.926(2) 0.194(2) 0.933(1) 0.52(2) 1.0(1) . Uani d ? C(52) 0.699(1) 0.073(2) 0.7305(5) 0.207(9) 1.00(5) . Uani d ? C(53) 0.457(2) 0.013(3) 0.9764(7) 0.29(1) 1.000 . Uiso d ? H(1) 0.6878 0.7876 0.1380 0.068 1.000 . Uiso c ? H(2) 0.8008 0.9394 0.1682 0.081 1.000 . Uiso c ? H(3) 0.9325 0.8058 0.1798 0.081 1.000 . Uiso c ? H(4) 0.9118 0.5272 0.1239 0.075 1.000 . Uiso c ? H(5) 0.9675 0.5694 0.1636 0.075 1.000 . Uiso c ? H(6) 0.9863 0.3679 0.2089 0.094 1.000 . Uiso c ? H(7) 0.8966 0.1785 0.2206 0.092 1.000 . Uiso c ? H(8) 0.7582 0.2144 0.1785 0.065 1.000 . Uiso c ? H(9) 0.4925 0.3071 0.0510 0.076 1.000 . Uiso c ? H(10) 0.3498 0.2983 0.0111 0.102 1.000 . Uiso c ? H(11) 0.2497 0.4021 0.0528 0.102 1.000 . Uiso c ? H(12) 0.2638 0.4958 0.1237 0.084 1.000 . Uiso c ? H(13) 0.3304 0.4115 0.1508 0.084 1.000 . Uiso c ? H(14) 0.2757 0.7315 0.1457 0.088 1.000 . Uiso c ? H(15) 0.3949 0.8736 0.1740 0.084 1.000 . Uiso c ? H(16) 0.5263 0.7369 0.1759 0.069 1.000 . Uiso c ? H(17) 0.9627 0.4205 0.0787 0.084 1.000 . Uiso c ? H(18) 1.0591 0.2392 0.0995 0.105 1.000 . Uiso c ? H(19) 1.0082 0.0341 0.1068 0.120 1.000 . Uiso c ? H(20) 0.8640 -0.0055 0.0992 0.111 1.000 . Uiso c ? H(21) 0.7685 0.1565 0.0808 0.089 1.000 . Uiso c ? H(22) 0.8055 0.2610 0.0039 0.093 1.000 . Uiso c ? H(23) 0.7289 0.2001 -0.0568 0.112 1.000 . Uiso c ? H(24) 0.5861 0.2494 -0.0684 0.098 1.000 . Uiso c ? H(25) 0.5234 0.3755 -0.0223 0.080 1.000 . Uiso c ? H(26) 0.6018 0.4444 0.0369 0.067 1.000 . Uiso c ? H(27) 0.8960 0.4446 0.0101 0.082 1.000 . Uiso c ? H(28) 0.9438 0.6133 -0.0273 0.104 1.000 . Uiso c ? H(29) 0.9027 0.8259 -0.0180 0.105 1.000 . Uiso c ? H(30) 0.8093 0.8726 0.0291 0.097 1.000 . Uiso c ? H(31) 0.7594 0.7028 0.0667 0.073 1.000 . Uiso c ? H(32) 0.6258 0.3075 0.2397 0.061 1.000 . Uiso c ? H(33) 0.7313 0.1685 0.2683 0.062 1.000 . Uiso c ? H(34) 0.7339 -0.0494 0.2488 0.072 1.000 . Uiso c ? H(35) 0.6324 -0.1243 0.1992 0.086 1.000 . Uiso c ? H(36) 0.5260 0.0116 0.1703 0.070 1.000 . Uiso c ? H(37) 0.4661 0.1258 0.1140 0.063 1.000 . Uiso c ? H(38) 0.3562 0.0106 0.0775 0.083 1.000 . Uiso c ? H(39) 0.2247 0.0030 0.1009 0.099 1.000 . Uiso c ? H(40) 0.2020 0.1084 0.1593 0.100 1.000 . Uiso c ? H(41) 0.3119 0.2183 0.1977 0.070 1.000 . Uiso c ? H(42) 0.4270 0.1510 0.2491 0.066 1.000 . Uiso c ? H(43) 0.3838 0.2086 0.3103 0.076 1.000 . Uiso c ? H(44) 0.3844 0.4257 0.3298 0.089 1.000 . Uiso c ? H(45) 0.4238 0.5883 0.2867 0.094 1.000 . Uiso c ? H(46) 0.4663 0.5288 0.2243 0.077 1.000 . Uiso c ? 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) 0.0291(4) 0.0493(4) 0.0404(3) -0.0049(3) 0.0060(3) -0.0027(3) Ru(2) 0.0282(4) 0.0439(4) 0.0429(4) -0.0037(3) 0.0037(3) 0.0012(3) Cl(1) 0.039(1) 0.053(1) 0.048(1) -0.006(1) 0.0033(9) 0.0030(9) Cl(2) 0.037(1) 0.055(1) 0.044(1) -0.005(1) 0.0067(9) -0.0034(9) Cl(3) 0.038(1) 0.052(1) 0.048(1) -0.006(1) 0.0105(9) -0.0032(9) Cl(4) 0.041(2) 0.164(3) 0.150(3) -0.004(2) 0.014(2) 0.058(2) P(1) 0.040(1) 0.051(1) 0.045(1) -0.006(1) 0.009(1) -0.003(1) P(2) 0.033(1) 0.046(1) 0.044(1) -0.002(1) 0.006(1) 0.001(1) O(1) 0.16(2) 0.20(2) 0.13(1) -0.08(1) 0.01(1) -0.0717 O(2) 0.12(1) 0.41(2) 0.24(2) 0.10(1) -0.01(1) -0.0465 O(3) 0.15(1) 0.151(9) 0.113(6) 0.009(8) 0.022(6) 0.006(6) O(4) 0.27(2) 0.22(2) 0.55(3) -0.03(1) 0.02(2) -0.11(2) N(1) 0.041(5) 0.053(5) 0.044(4) -0.011(4) 0.010(3) -0.009(3) N(2) 0.037(5) 0.070(5) 0.055(4) -0.017(4) 0.006(4) -0.012(4) N(3) 0.034(5) 0.081(6) 0.053(4) 0.002(5) 0.003(4) -0.008(4) N(4) 0.033(5) 0.062(5) 0.047(4) 0.006(4) 0.001(3) 0.001(4) N(5) 0.034(5) 0.055(4) 0.048(4) -0.009(4) -0.005(3) 0.004(3) N(6) 0.032(5) 0.061(5) 0.078(5) -0.005(4) -0.007(4) 0.010(4) N(7) 0.038(5) 0.045(4) 0.061(4) 0.010(4) 0.010(3) 0.006(3) N(8) 0.040(5) 0.048(5) 0.090(5) 0.015(4) 0.015(4) 0.014(4) C(1) 0.050(6) 0.057(6) 0.063(6) -0.013(5) 0.010(5) -0.003(5) C(2) 0.076(8) 0.058(6) 0.068(6) -0.023(6) 0.011(6) -0.011(5) C(3) 0.061(8) 0.078(7) 0.064(6) -0.033(6) 0.010(5) -0.020(5) C(4) 0.032(6) 0.078(7) 0.075(6) -0.009(6) -0.001(5) -0.020(5) C(5) 0.049(7) 0.110(9) 0.073(7) 0.022(7) -0.008(6) -0.007(7) C(6) 0.060(8) 0.093(8) 0.074(7) 0.026(7) -0.004(6) 0.015(6) C(7) 0.044(6) 0.059(6) 0.061(5) 0.009(5) 0.006(5) 0.002(5) C(8) 0.055(7) 0.077(7) 0.056(6) -0.020(5) -0.008(5) 0.006(5) C(9) 0.10(1) 0.084(8) 0.068(7) -0.026(7) -0.023(7) 0.006(6) C(10) 0.061(8) 0.080(8) 0.101(9) -0.017(6) -0.045(7) 0.018(7) C(11) 0.027(6) 0.058(6) 0.126(9) 0.004(5) 0.013(6) 0.020(6) C(12) 0.061(8) 0.061(7) 0.102(8) 0.016(6) 0.023(6) 0.017(6) C(13) 0.075(8) 0.051(6) 0.088(7) 0.017(6) 0.024(6) 0.004(5) C(14) 0.054(7) 0.046(6) 0.074(6) -0.003(5) 0.014(5) 0.002(5) C(15) 0.027(5) 0.070(6) 0.059(5) 0.005(5) 0.009(4) -0.005(5) C(16) 0.0696 0.0696 0.0696 0.0000 0.0082 0.0000 C(17) 0.073(9) 0.107(9) 0.080(7) 0.067(8) 0.001(6) 0.006(7) C(18) 0.14(1) 0.063(8) 0.096(8) 0.051(9) 0.027(9) 0.020(7) C(19) 0.12(1) 0.065(8) 0.098(8) 0.014(8) 0.047(9) 0.007(6) C(20) 0.085(8) 0.050(6) 0.093(7) 0.002(6) 0.037(6) -0.004(5) C(21) 0.055(7) 0.062(6) 0.038(5) -0.013(5) 0.010(5) -0.010(4) C(22) 0.051(7) 0.107(8) 0.073(6) -0.006(6) 0.001(5) -0.028(6) C(23) 0.075(9) 0.12(1) 0.081(7) -0.006(8) 0.010(7) -0.049(7) C(24) 0.089(9) 0.099(8) 0.055(6) -0.034(7) 0.001(6) -0.014(6) C(25) 0.069(7) 0.079(7) 0.050(5) -0.007(6) -0.001(5) -0.002(5) C(26) 0.050(6) 0.068(6) 0.048(5) -0.011(5) 0.004(5) 0.001(4) C(27) 0.043(6) 0.054(6) 0.046(5) -0.006(5) 0.003(4) 0.012(4) C(28) 0.057(7) 0.082(7) 0.070(6) 0.009(6) 0.022(6) 0.012(5) C(29) 0.064(8) 0.12(1) 0.082(7) 0.003(8) 0.029(6) 0.034(7) C(30) 0.080(9) 0.098(9) 0.086(8) -0.025(7) 0.017(7) 0.035(7) C(31) 0.092(9) 0.070(7) 0.079(7) -0.023(6) 0.002(7) 0.006(6) C(32) 0.061(7) 0.066(6) 0.056(5) -0.016(6) 0.009(5) -0.004(5) C(33) 0.034(5) 0.050(5) 0.037(4) 0.003(4) 0.009(4) 0.007(4) C(34) 0.049(6) 0.053(5) 0.049(5) 0.003(5) 0.006(5) 0.004(4) C(35) 0.042(6) 0.062(6) 0.050(5) 0.002(5) 0.002(4) 0.008(4) C(36) 0.051(7) 0.066(6) 0.062(6) 0.015(5) 0.002(5) 0.006(5) C(37) 0.067(7) 0.062(6) 0.083(7) 0.018(6) -0.005(6) -0.011(5) C(38) 0.058(7) 0.048(6) 0.067(6) 0.008(5) -0.007(5) -0.007(5) C(39) 0.041(6) 0.043(5) 0.047(5) -0.007(4) -0.002(4) 0.006(4) C(40) 0.051(6) 0.042(5) 0.063(5) -0.007(5) -0.005(5) 0.003(4) C(41) 0.084(8) 0.054(6) 0.064(6) -0.014(6) -0.009(6) -0.001(5) C(42) 0.066(8) 0.071(7) 0.104(9) -0.023(6) -0.013(7) -0.001(6) C(43) 0.051(7) 0.082(8) 0.117(9) -0.025(6) 0.015(7) 0.007(7) C(44) 0.047(6) 0.058(6) 0.070(6) -0.009(5) 0.009(5) 0.003(5) C(45) 0.033(5) 0.056(6) 0.051(5) 0.004(4) 0.009(4) 0.001(4) C(46) 0.057(6) 0.058(6) 0.054(5) 0.006(5) 0.020(5) 0.005(5) C(47) 0.055(7) 0.069(6) 0.071(6) 0.012(5) 0.023(5) 0.0171 C(48) 0.071(8) 0.096(8) 0.058(6) 0.022(7) 0.023(5) 0.008(6) C(49) 0.094(9) 0.068(7) 0.078(7) 0.010(6) 0.025(6) -0.013(6) C(50) 0.073(7) 0.063(6) 0.061(6) 0.003(6) 0.024(5) 0.001(5) C(51) 0.45(3) 0.51(3) 0.60(4) 0.03(2) 0.05(3) -0.2169 C(52) 0.12(2) 0.29(2) 0.20(2) -0.05(1) -0.01(1) 0.0575 #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_extinction_coef 0.00000017(1) _refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4865 _refine_ls_number_parameters 644 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0671 _refine_ls_R_factor_gt 0.0450 _refine_ls_wR_factor_all 0.0505 _refine_ls_wR_factor_ref 0.0490 _refine_ls_goodness_of_fit_all 2.911 _refine_ls_goodness_of_fit_ref 3.186 _refine_ls_shift/su_max 0.3090 _refine_ls_shift/su_mean 0.1030 _refine_diff_density_min -1.09 _refine_diff_density_max 0.62 #------------------------------------------------------------------------------ _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) Cl(1) 2.421(2) . . yes Ru(1) Cl(2) 2.556(2) . . yes Ru(1) Cl(3) 2.396(2) . . yes Ru(1) P(1) 2.275(2) . . yes Ru(1) N(1) 2.017(6) . . yes Ru(1) N(4) 2.026(6) . . yes Ru(2) Cl(1) 2.541(2) . . yes Ru(2) Cl(2) 2.398(2) . . yes Ru(2) Cl(3) 2.414(2) . . yes Ru(2) P(2) 2.251(2) . . yes Ru(2) N(5) 2.020(6) . . yes Ru(2) N(7) 2.044(6) . . yes P(1) C(15) 1.794(9) . . yes P(1) C(21) 1.829(8) . . yes P(1) C(27) 1.823(8) . . yes P(2) C(33) 1.824(7) . . yes P(2) C(39) 1.820(8) . . yes P(2) C(45) 1.839(7) . . yes O(1) C(51) 1.18(4) . . yes O(2) C(52) 1.33(2) . . yes O(3) C(15) 1.43(1) . 4_455 yes O(3) C(17) 1.42(1) . 4_455 yes O(3) H(17) 1.05 . 4_455 no O(4) C(53) 1.69(2) . . yes N(1) N(2) 1.366(8) . . yes N(1) C(1) 1.31(1) . . yes N(2) C(3) 1.33(1) . . yes N(2) C(4) 1.42(1) . . yes N(3) N(4) 1.360(9) . . yes N(3) C(4) 1.43(1) . . yes N(3) C(5) 1.34(1) . . yes N(4) C(7) 1.306(9) . . yes N(5) N(6) 1.358(9) . . yes N(5) C(8) 1.33(1) . . yes N(6) C(10) 1.35(1) . . yes N(6) C(11) 1.44(1) . . yes N(7) N(8) 1.357(9) . . yes N(7) C(14) 1.31(1) . . yes N(8) C(11) 1.42(1) . . yes N(8) C(12) 1.32(1) . . yes C(1) C(2) 1.38(1) . . yes C(1) H(1) 0.97 . . no C(2) C(3) 1.35(1) . . yes C(2) H(2) 0.97 . . no C(3) H(3) 0.97 . . no C(4) H(4) 0.97 . . no C(4) H(5) 0.97 . . no C(5) C(6) 1.33(1) . . yes C(5) H(6) 0.97 . . no C(6) C(7) 1.39(1) . . yes C(6) H(7) 0.97 . . no C(7) H(8) 0.97 . . no C(8) C(9) 1.38(1) . . yes C(8) H(9) 0.97 . . no C(9) C(10) 1.34(1) . . yes C(9) H(10) 0.97 . . no C(10) H(11) 0.97 . . no C(11) H(12) 0.97 . . no C(11) H(13) 0.97 . . no C(12) C(13) 1.34(1) . . yes C(12) H(14) 0.97 . . no C(13) C(14) 1.39(1) . . yes C(13) H(15) 0.97 . . no C(14) H(16) 0.97 . . no C(15) C(20) 1.37(1) . . yes C(17) C(18) 1.33(2) . . yes C(17) H(18) 0.97 . . no C(18) C(19) 1.39(2) . . yes C(18) H(19) 0.97 . . no C(19) C(20) 1.35(1) . . yes C(19) H(20) 0.97 . . no C(20) H(21) 0.97 . . no C(21) C(22) 1.38(1) . . yes C(21) C(26) 1.36(1) . . yes C(22) C(23) 1.39(1) . . yes C(22) H(22) 0.97 . . no C(23) C(24) 1.36(1) . . yes C(23) H(23) 0.97 . . no C(24) C(25) 1.37(1) . . yes C(24) H(24) 0.97 . . no C(25) C(26) 1.38(1) . . yes C(25) H(25) 0.97 . . no C(26) H(26) 0.97 . . no C(27) C(28) 1.40(1) . . yes C(27) C(32) 1.37(1) . . yes C(28) C(29) 1.37(1) . . yes C(28) H(27) 0.97 . . no C(29) C(30) 1.34(1) . . yes C(29) H(28) 0.97 . . no C(30) C(31) 1.39(1) . . yes C(30) H(29) 0.97 . . no C(31) C(32) 1.39(1) . . yes C(31) H(30) 0.97 . . no C(32) H(31) 0.97 . . no C(33) C(34) 1.38(1) . . yes C(33) C(38) 1.36(1) . . yes C(34) C(35) 1.37(1) . . yes C(34) H(32) 0.97 . . no C(35) C(36) 1.35(1) . . yes C(35) H(33) 0.97 . . no C(36) C(37) 1.36(1) . . yes C(36) H(34) 0.97 . . no C(37) C(38) 1.37(1) . . yes C(37) H(35) 0.97 . . no C(38) H(36) 0.97 . . no C(39) C(40) 1.39(1) . . yes C(39) C(44) 1.40(1) . . yes C(40) C(41) 1.38(1) . . yes C(40) H(37) 0.97 . . no C(41) C(42) 1.38(1) . . yes C(41) H(38) 0.97 . . no C(42) C(43) 1.36(1) . . yes C(42) H(39) 0.97 . . no C(43) C(44) 1.38(1) . . yes C(43) H(40) 0.97 . . no C(44) H(41) 0.97 . . no C(45) C(46) 1.39(1) . . yes C(45) C(50) 1.35(1) . . yes C(46) C(47) 1.38(1) . . yes C(46) H(42) 0.97 . . no C(47) C(48) 1.35(1) . . yes C(47) H(43) 0.97 . . no C(48) C(49) 1.37(1) . . yes C(48) H(44) 0.97 . . no C(49) C(50) 1.41(1) . . yes C(49) H(45) 0.97 . . no C(50) H(46) 0.97 . . 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 Cl(1) Ru(1) Cl(2) 80.10(6) . . . yes Cl(1) Ru(1) Cl(3) 83.47(7) . . . yes Cl(1) Ru(1) P(1) 98.94(7) . . . yes Cl(1) Ru(1) N(1) 92.1(2) . . . yes Cl(1) Ru(1) N(4) 168.5(2) . . . yes Cl(2) Ru(1) Cl(3) 81.73(6) . . . yes Cl(2) Ru(1) P(1) 173.99(7) . . . yes Cl(2) Ru(1) N(1) 86.4(2) . . . yes Cl(2) Ru(1) N(4) 88.4(2) . . . yes Cl(3) Ru(1) P(1) 92.27(7) . . . yes Cl(3) Ru(1) N(1) 167.9(2) . . . yes Cl(3) Ru(1) N(4) 93.8(2) . . . yes P(1) Ru(1) N(1) 99.5(2) . . . yes P(1) Ru(1) N(4) 92.3(2) . . . yes N(1) Ru(1) N(4) 88.3(3) . . . yes Cl(1) Ru(2) Cl(2) 80.86(6) . . . yes Cl(1) Ru(2) Cl(3) 80.61(6) . . . yes Cl(1) Ru(2) P(2) 171.02(7) . . . yes Cl(1) Ru(2) N(5) 90.1(2) . . . yes Cl(1) Ru(2) N(7) 87.8(2) . . . yes Cl(2) Ru(2) Cl(3) 84.72(7) . . . yes Cl(2) Ru(2) P(2) 93.81(7) . . . yes Cl(2) Ru(2) N(5) 170.9(2) . . . yes Cl(2) Ru(2) N(7) 92.4(2) . . . yes Cl(3) Ru(2) P(2) 91.75(7) . . . yes Cl(3) Ru(2) N(5) 93.4(2) . . . yes Cl(3) Ru(2) N(7) 168.4(2) . . . yes P(2) Ru(2) N(5) 95.1(2) . . . yes P(2) Ru(2) N(7) 99.7(2) . . . yes N(5) Ru(2) N(7) 87.7(3) . . . yes Ru(1) Cl(1) Ru(2) 80.49(6) . . . yes Ru(1) Cl(2) Ru(2) 80.61(6) . . . yes Ru(1) Cl(3) Ru(2) 83.63(6) . . . yes Ru(1) P(1) C(15) 111.1(3) . . . yes Ru(1) P(1) C(21) 119.8(3) . . . yes Ru(1) P(1) C(27) 119.5(3) . . . yes C(15) P(1) C(21) 100.1(4) . . . yes C(15) P(1) C(27) 106.3(4) . . . yes C(21) P(1) C(27) 97.4(4) . . . yes Ru(2) P(2) C(33) 115.0(2) . . . yes Ru(2) P(2) C(39) 112.2(2) . . . yes Ru(2) P(2) C(45) 120.7(3) . . . yes C(33) P(2) C(39) 104.6(3) . . . yes C(33) P(2) C(45) 98.3(3) . . . yes C(39) P(2) C(45) 103.9(4) . . . yes C(15) O(3) C(17) 122(1) 4_455 . 4_455 yes C(15) O(3) H(17) 118.6 4_455 . 4_455 no C(17) O(3) H(17) 119.6 4_455 . 4_455 no Ru(1) N(1) N(2) 124.5(5) . . . yes Ru(1) N(1) C(1) 130.2(6) . . . yes N(2) N(1) C(1) 104.2(6) . . . yes N(1) N(2) C(3) 111.3(8) . . . yes N(1) N(2) C(4) 118.9(7) . . . yes C(3) N(2) C(4) 129.4(8) . . . yes N(4) N(3) C(4) 120.2(7) . . . yes N(4) N(3) C(5) 110.2(8) . . . yes C(4) N(3) C(5) 128.9(9) . . . yes Ru(1) N(4) N(3) 123.5(6) . . . yes Ru(1) N(4) C(7) 131.1(6) . . . yes N(3) N(4) C(7) 105.2(7) . . . yes Ru(2) N(5) N(6) 123.2(5) . . . yes Ru(2) N(5) C(8) 131.6(6) . . . yes N(6) N(5) C(8) 105.0(7) . . . yes N(5) N(6) C(10) 110.7(8) . . . yes N(5) N(6) C(11) 121.0(7) . . . yes C(10) N(6) C(11) 128.0(9) . . . yes Ru(2) N(7) N(8) 123.1(5) . . . yes Ru(2) N(7) C(14) 130.7(6) . . . yes N(8) N(7) C(14) 105.5(7) . . . yes N(7) N(8) C(11) 120.5(7) . . . yes N(7) N(8) C(12) 111.2(8) . . . yes C(11) N(8) C(12) 128.1(8) . . . yes N(1) C(1) C(2) 111.9(8) . . . yes N(1) C(1) H(1) 124.1 . . . no C(2) C(1) H(1) 124.0 . . . no C(1) C(2) C(3) 105.3(8) . . . yes C(1) C(2) H(2) 127.5 . . . no C(3) C(2) H(2) 127.3 . . . no N(2) C(3) C(2) 107.2(8) . . . yes N(2) C(3) H(3) 126.3 . . . no C(2) C(3) H(3) 126.4 . . . no N(2) C(4) N(3) 112.2(7) . . . yes N(2) C(4) H(4) 108.7 . . . no N(2) C(4) H(5) 108.7 . . . no N(3) C(4) H(4) 108.8 . . . no N(3) C(4) H(5) 108.8 . . . no H(4) C(4) H(5) 109.6 . . . no N(3) C(5) C(6) 108.1(9) . . . yes N(3) C(5) H(6) 126.1 . . . no C(6) C(5) H(6) 125.8 . . . no C(5) C(6) C(7) 105.8(9) . . . yes C(5) C(6) H(7) 127.1 . . . no C(7) C(6) H(7) 127.1 . . . no N(4) C(7) C(6) 110.8(8) . . . yes N(4) C(7) H(8) 124.7 . . . no C(6) C(7) H(8) 124.5 . . . no N(5) C(8) C(9) 110.8(9) . . . yes N(5) C(8) H(9) 124.5 . . . no C(9) C(8) H(9) 124.7 . . . no C(8) C(9) C(10) 106.2(9) . . . yes C(8) C(9) H(10) 127.0 . . . no C(10) C(9) H(10) 126.8 . . . no N(6) C(10) C(9) 107.2(9) . . . yes N(6) C(10) H(11) 126.2 . . . no C(9) C(10) H(11) 126.5 . . . no N(6) C(11) N(8) 111.2(7) . . . yes N(6) C(11) H(12) 109.0 . . . no N(6) C(11) H(13) 108.9 . . . no N(8) C(11) H(12) 109.0 . . . no N(8) C(11) H(13) 109.0 . . . no H(12) C(11) H(13) 109.6 . . . no N(8) C(12) C(13) 107.2(9) . . . yes N(8) C(12) H(14) 126.3 . . . no C(13) C(12) H(14) 126.5 . . . no C(12) C(13) C(14) 106.1(8) . . . yes C(12) C(13) H(15) 126.9 . . . no C(14) C(13) H(15) 127.0 . . . no N(7) C(14) C(13) 110.0(8) . . . yes N(7) C(14) H(16) 125.0 . . . no C(13) C(14) H(16) 125.0 . . . no P(1) C(15) O(3) 124.1(8) . . 4_554 yes P(1) C(15) C(20) 119.8(8) . . . yes O(3) C(15) C(20) 115.9(9) 4_554 . . yes O(3) C(17) C(18) 118(1) 4_554 . . yes O(3) C(17) H(18) 122.7 4_554 . . no C(18) C(17) H(18) 119.3 . . . no C(17) C(18) C(19) 121(1) . . . yes C(17) C(18) H(19) 119.5 . . . no C(19) C(18) H(19) 119.9 . . . no C(18) C(19) C(20) 122(1) . . . yes C(18) C(19) H(20) 118.9 . . . no C(20) C(19) H(20) 119.2 . . . no C(15) C(20) C(19) 122(1) . . . yes C(15) C(20) H(21) 119.2 . . . no C(19) C(20) H(21) 119.0 . . . no P(1) C(21) C(22) 120.6(7) . . . yes P(1) C(21) C(26) 120.7(6) . . . yes C(22) C(21) C(26) 118.1(8) . . . yes C(21) C(22) C(23) 122(1) . . . yes C(21) C(22) H(22) 119.4 . . . no C(23) C(22) H(22) 119.1 . . . no C(22) C(23) C(24) 119(1) . . . yes C(22) C(23) H(23) 120.4 . . . no C(24) C(23) H(23) 120.4 . . . no C(23) C(24) C(25) 119.9(9) . . . yes C(23) C(24) H(24) 120.0 . . . no C(25) C(24) H(24) 120.1 . . . no C(24) C(25) C(26) 120.4(9) . . . yes C(24) C(25) H(25) 119.8 . . . no C(26) C(25) H(25) 119.8 . . . no C(21) C(26) C(25) 120.8(8) . . . yes C(21) C(26) H(26) 119.6 . . . no C(25) C(26) H(26) 119.6 . . . no P(1) C(27) C(28) 123.0(7) . . . yes P(1) C(27) C(32) 118.5(7) . . . yes C(28) C(27) C(32) 117.9(8) . . . yes C(27) C(28) C(29) 121.1(9) . . . yes C(27) C(28) H(27) 119.5 . . . no C(29) C(28) H(27) 119.4 . . . no C(28) C(29) C(30) 121(1) . . . yes C(28) C(29) H(28) 119.8 . . . no C(30) C(29) H(28) 119.7 . . . no C(29) C(30) C(31) 120(1) . . . yes C(29) C(30) H(29) 120.2 . . . no C(31) C(30) H(29) 120.0 . . . no C(30) C(31) C(32) 120(1) . . . yes C(30) C(31) H(30) 120.1 . . . no C(32) C(31) H(30) 120.0 . . . no C(27) C(32) C(31) 120.7(9) . . . yes C(27) C(32) H(31) 119.6 . . . no C(31) C(32) H(31) 119.7 . . . no P(2) C(33) C(34) 117.9(6) . . . yes P(2) C(33) C(38) 124.0(6) . . . yes C(34) C(33) C(38) 118.1(7) . . . yes C(33) C(34) C(35) 121.1(7) . . . yes C(33) C(34) H(32) 119.4 . . . no C(35) C(34) H(32) 119.5 . . . no C(34) C(35) C(36) 120.5(8) . . . yes C(34) C(35) H(33) 119.9 . . . no C(36) C(35) H(33) 119.6 . . . no C(35) C(36) C(37) 118.4(8) . . . yes C(35) C(36) H(34) 120.9 . . . no C(37) C(36) H(34) 120.7 . . . no C(36) C(37) C(38) 122.0(8) . . . yes C(36) C(37) H(35) 118.9 . . . no C(38) C(37) H(35) 119.0 . . . no C(33) C(38) C(37) 119.9(8) . . . yes C(33) C(38) H(36) 120.1 . . . no C(37) C(38) H(36) 120.0 . . . no P(2) C(39) C(40) 118.1(6) . . . yes P(2) C(39) C(44) 122.7(6) . . . yes C(40) C(39) C(44) 118.8(7) . . . yes C(39) C(40) C(41) 121.1(9) . . . yes C(39) C(40) H(37) 119.4 . . . no C(41) C(40) H(37) 119.4 . . . no C(40) C(41) C(42) 119.0(9) . . . yes C(40) C(41) H(38) 120.4 . . . no C(42) C(41) H(38) 120.6 . . . no C(41) C(42) C(43) 120.9(9) . . . yes C(41) C(42) H(39) 119.5 . . . no C(43) C(42) H(39) 119.7 . . . no C(42) C(43) C(44) 121(1) . . . yes C(42) C(43) H(40) 119.4 . . . no C(44) C(43) H(40) 119.7 . . . no C(39) C(44) C(43) 119.3(8) . . . yes C(39) C(44) H(41) 120.4 . . . no C(43) C(44) H(41) 120.3 . . . no P(2) C(45) C(46) 120.7(6) . . . yes P(2) C(45) C(50) 121.6(6) . . . yes C(46) C(45) C(50) 117.5(7) . . . yes C(45) C(46) C(47) 121.8(8) . . . yes C(45) C(46) H(42) 119.1 . . . no C(47) C(46) H(42) 119.1 . . . no C(46) C(47) C(48) 120.1(8) . . . yes C(46) C(47) H(43) 120.0 . . . no C(48) C(47) H(43) 119.9 . . . no C(47) C(48) C(49) 119.7(8) . . . yes C(47) C(48) H(44) 120.1 . . . no C(49) C(48) H(44) 120.1 . . . no C(48) C(49) C(50) 119.5(9) . . . yes C(48) C(49) H(45) 120.3 . . . no C(50) C(49) H(45) 120.2 . . . no C(45) C(50) C(49) 121.2(8) . . . yes C(45) C(50) H(46) 119.4 . . . no C(49) C(50) H(46) 119.4 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(2) C(36) 3.542(9) . 2_655 no Cl(2) C(35) 3.565(8) . 2_655 no Cl(4) O(1) 3.00(2) . 4_454 no Cl(4) O(2) 3.08(2) . 3_656 no Cl(4) C(51) 3.37(3) . 4_454 no Cl(4) C(11) 3.380(9) . 2_545 no Cl(4) C(4) 3.522(9) . 2_645 no P(1) O(3) 2.86(1) . 4_554 no O(1) C(42) 3.43(2) . 3_656 no O(1) C(48) 3.46(2) . 4 no O(2) C(5) 3.24(2) . 4_455 no O(3) C(17) 1.42(1) . 4_455 no O(3) C(15) 1.43(1) . 4_455 no O(3) C(18) 2.36(1) . 4_455 no O(3) C(20) 2.37(1) . 4_455 no O(3) C(19) 2.71(1) . 4_455 no O(3) C(27) 3.24(1) . 4_455 no O(3) C(28) 3.24(1) . 4_455 no O(3) C(4) 3.31(1) . 4_455 no O(3) N(3) 3.39(1) . 4_455 no N(2) C(35) 3.44(1) . 2_655 no N(3) C(36) 3.55(1) . 2_655 no N(6) C(24) 3.54(1) . 3_665 no C(2) C(37) 3.60(1) . 1_565 no C(3) C(35) 3.46(1) . 2_655 no C(3) C(34) 3.47(1) . 2_655 no C(5) C(36) 3.51(1) . 2_655 no C(8) C(25) 3.49(1) . 3_665 no C(9) C(26) 3.39(1) . 3_665 no C(9) C(25) 3.43(1) . 3_665 no C(10) C(25) 3.58(1) . 3_665 no C(13) C(41) 3.55(1) . 1_565 no C(53) C(53) 1.99(4) . 3_657 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Ru(1) Cl(1) Ru(2) Cl(2) . . . . 45.89(6) no Ru(1) Cl(1) Ru(2) Cl(3) . . . . -40.21(6) no Ru(1) Cl(1) Ru(2) P(2) . . . . -8.2(5) no Ru(1) Cl(1) Ru(2) N(5) . . . . -133.6(2) no Ru(1) Cl(1) Ru(2) N(7) . . . . 138.7(2) no Ru(1) Cl(2) Ru(2) Cl(1) . . . . -42.84(6) no Ru(1) Cl(2) Ru(2) Cl(3) . . . . 38.48(6) no Ru(1) Cl(2) Ru(2) P(2) . . . . 129.88(7) no Ru(1) Cl(2) Ru(2) N(5) . . . . -40(1) no Ru(1) Cl(2) Ru(2) N(7) . . . . -130.2(2) no Ru(1) Cl(3) Ru(2) Cl(1) . . . . 40.35(6) no Ru(1) Cl(3) Ru(2) Cl(2) . . . . -41.22(6) no Ru(1) Cl(3) Ru(2) P(2) . . . . -134.89(7) no Ru(1) Cl(3) Ru(2) N(5) . . . . 129.9(2) no Ru(1) Cl(3) Ru(2) N(7) . . . . 35(1) no Ru(1) P(1) C(15) O(3) . . . 4_554 -102.6(7) no Ru(1) P(1) C(15) C(20) . . . . 72.3(8) no Ru(1) P(1) C(21) C(22) . . . . -156.2(7) no Ru(1) P(1) C(21) C(26) . . . . 32.3(8) no Ru(1) P(1) C(27) C(28) . . . . 164.4(6) no Ru(1) P(1) C(27) C(32) . . . . -24.0(8) no Ru(1) N(1) N(2) C(3) . . . . -170.6(5) no Ru(1) N(1) N(2) C(4) . . . . 15.8(9) no Ru(1) N(1) C(1) C(2) . . . . 169.8(6) no Ru(1) N(4) N(3) C(4) . . . . -13.1(9) no Ru(1) N(4) N(3) C(5) . . . . 175.7(6) no Ru(1) N(4) C(7) C(6) . . . . -174.7(6) no Ru(2) Cl(1) Ru(1) Cl(2) . . . . -42.46(5) no Ru(2) Cl(1) Ru(1) Cl(3) . . . . 40.24(5) no Ru(2) Cl(1) Ru(1) P(1) . . . . 131.52(6) no Ru(2) Cl(1) Ru(1) N(1) . . . . -128.5(2) no Ru(2) Cl(1) Ru(1) N(4) . . . . -37(1) no Ru(2) Cl(2) Ru(1) Cl(1) . . . . 45.64(6) no Ru(2) Cl(2) Ru(1) Cl(3) . . . . -39.11(6) no Ru(2) Cl(2) Ru(1) P(1) . . . . -35.7(7) no Ru(2) Cl(2) Ru(1) N(1) . . . . 138.4(2) no Ru(2) Cl(2) Ru(1) N(4) . . . . -133.2(2) no Ru(2) Cl(3) Ru(1) Cl(1) . . . . -42.43(6) no Ru(2) Cl(3) Ru(1) Cl(2) . . . . 38.47(6) no Ru(2) Cl(3) Ru(1) P(1) . . . . -141.18(7) no Ru(2) Cl(3) Ru(1) N(1) . . . . 26.5(9) no Ru(2) Cl(3) Ru(1) N(4) . . . . 126.3(2) no Ru(2) P(2) C(33) C(34) . . . . 74.8(6) no Ru(2) P(2) C(33) C(38) . . . . -107.1(7) no Ru(2) P(2) C(39) C(40) . . . . 53.7(7) no Ru(2) P(2) C(39) C(44) . . . . -119.5(6) no Ru(2) P(2) C(45) C(46) . . . . -177.9(6) no Ru(2) P(2) C(45) C(50) . . . . -3.4(9) no Ru(2) N(5) N(6) C(10) . . . . 176.3(6) no Ru(2) N(5) N(6) C(11) . . . . -10(1) no Ru(2) N(5) C(8) C(9) . . . . -176.3(6) no Ru(2) N(7) N(8) C(11) . . . . 13(1) no Ru(2) N(7) N(8) C(12) . . . . -172.1(6) no Ru(2) N(7) C(14) C(13) . . . . 171.4(6) no Cl(1) Ru(1) P(1) C(15) . . . . -163.0(3) no Cl(1) Ru(1) P(1) C(21) . . . . -47.0(3) no Cl(1) Ru(1) P(1) C(27) . . . . 72.6(3) no Cl(1) Ru(1) N(1) N(2) . . . . -171.4(5) no Cl(1) Ru(1) N(1) C(1) . . . . 22.4(7) no Cl(1) Ru(1) N(4) N(3) . . . . -114(1) no Cl(1) Ru(1) N(4) C(7) . . . . 60(1) no Cl(1) Ru(2) P(2) C(33) . . . . -1.3(6) no Cl(1) Ru(2) P(2) C(39) . . . . -120.6(5) no Cl(1) Ru(2) P(2) C(45) . . . . 116.3(5) no Cl(1) Ru(2) N(5) N(6) . . . . -113.6(6) no Cl(1) Ru(2) N(5) C(8) . . . . 60.8(7) no Cl(1) Ru(2) N(7) N(8) . . . . 114.6(6) no Cl(1) Ru(2) N(7) C(14) . . . . -54.3(7) no Cl(2) Ru(1) P(1) C(15) . . . . -82.7(8) no Cl(2) Ru(1) P(1) C(21) . . . . 33.3(8) no Cl(2) Ru(1) P(1) C(27) . . . . 153.0(7) no Cl(2) Ru(1) N(1) N(2) . . . . 108.6(5) no Cl(2) Ru(1) N(1) C(1) . . . . -57.6(7) no Cl(2) Ru(1) N(4) N(3) . . . . -107.7(5) no Cl(2) Ru(1) N(4) C(7) . . . . 65.9(7) no Cl(2) Ru(2) P(2) C(33) . . . . -54.5(3) no Cl(2) Ru(2) P(2) C(39) . . . . -173.9(3) no Cl(2) Ru(2) P(2) C(45) . . . . 63.0(3) no Cl(2) Ru(2) N(5) N(6) . . . . -117(1) no Cl(2) Ru(2) N(5) C(8) . . . . 58(2) no Cl(2) Ru(2) N(7) N(8) . . . . -164.7(6) no Cl(2) Ru(2) N(7) C(14) . . . . 26.5(7) no Cl(3) Ru(1) P(1) C(15) . . . . -79.3(3) no Cl(3) Ru(1) P(1) C(21) . . . . 36.7(3) no Cl(3) Ru(1) P(1) C(27) . . . . 156.3(3) no Cl(3) Ru(1) N(1) N(2) . . . . 120.4(9) no Cl(3) Ru(1) N(1) C(1) . . . . -46(1) no Cl(3) Ru(1) N(4) N(3) . . . . 170.7(5) no Cl(3) Ru(1) N(4) C(7) . . . . -15.7(7) no Cl(3) Ru(2) P(2) C(33) . . . . 30.3(3) no Cl(3) Ru(2) P(2) C(39) . . . . -89.1(3) no Cl(3) Ru(2) P(2) C(45) . . . . 147.9(3) no Cl(3) Ru(2) N(5) N(6) . . . . 165.8(6) no Cl(3) Ru(2) N(5) C(8) . . . . -19.8(7) no Cl(3) Ru(2) N(7) N(8) . . . . 120.0(9) no Cl(3) Ru(2) N(7) C(14) . . . . -49(1) no P(1) Ru(1) N(1) N(2) . . . . -72.0(5) no P(1) Ru(1) N(1) C(1) . . . . 121.8(7) no P(1) Ru(1) N(4) N(3) . . . . 78.2(5) no P(1) Ru(1) N(4) C(7) . . . . -108.1(7) no P(1) C(15) O(3) C(17) . . 4_554 . 173.7(7) no P(1) C(15) C(20) C(19) . . . . -174.3(8) no P(1) C(21) C(22) C(23) . . . . -170.8(9) no P(1) C(21) C(26) C(25) . . . . 172.4(7) no P(1) C(27) C(28) C(29) . . . . 172.9(8) no P(1) C(27) C(32) C(31) . . . . -173.7(7) no P(2) Ru(2) N(5) N(6) . . . . 73.7(6) no P(2) Ru(2) N(5) C(8) . . . . -111.8(7) no P(2) Ru(2) N(7) N(8) . . . . -70.4(6) no P(2) Ru(2) N(7) C(14) . . . . 120.8(7) no P(2) C(33) C(34) C(35) . . . . 178.1(6) no P(2) C(33) C(38) C(37) . . . . -178.3(7) no P(2) C(39) C(40) C(41) . . . . -172.8(6) no P(2) C(39) C(44) C(43) . . . . 171.4(7) no P(2) C(45) C(46) C(47) . . . . 177.7(7) no P(2) C(45) C(50) C(49) . . . . -177.2(7) no N(1) Ru(1) P(1) C(15) . . . . 103.3(4) no N(1) Ru(1) P(1) C(21) . . . . -140.7(4) no N(1) Ru(1) P(1) C(27) . . . . -21.1(4) no N(1) Ru(1) N(4) N(3) . . . . -21.2(6) no N(1) Ru(1) N(4) C(7) . . . . 152.4(7) no N(1) N(2) C(3) C(2) . . . . 1(1) no N(1) N(2) C(4) N(3) . . . . -60.5(9) no N(1) C(1) C(2) C(3) . . . . -1(1) no N(2) N(1) Ru(1) N(4) . . . . 20.1(5) no N(2) N(1) C(1) C(2) . . . . 1.5(9) no N(2) C(3) C(2) C(1) . . . . 0(1) no N(2) C(4) N(3) N(4) . . . . 59.4(9) no N(2) C(4) N(3) C(5) . . . . -131.3(9) no N(3) N(4) C(7) C(6) . . . . -0.2(9) no N(3) C(4) N(2) C(3) . . . . 127.2(9) no N(3) C(5) C(6) C(7) . . . . 1(1) no N(4) Ru(1) P(1) C(15) . . . . 14.6(4) no N(4) Ru(1) P(1) C(21) . . . . 130.6(4) no N(4) Ru(1) P(1) C(27) . . . . -109.8(4) no N(4) Ru(1) N(1) C(1) . . . . -146.1(7) no N(4) N(3) C(5) C(6) . . . . -1(1) no N(4) C(7) C(6) C(5) . . . . 0(1) no N(5) Ru(2) P(2) C(33) . . . . 123.9(3) no N(5) Ru(2) P(2) C(39) . . . . 4.5(4) no N(5) Ru(2) P(2) C(45) . . . . -118.6(4) no N(5) Ru(2) N(7) N(8) . . . . 24.4(6) no N(5) Ru(2) N(7) C(14) . . . . -144.5(7) no N(5) N(6) C(10) C(9) . . . . 0(1) no N(5) N(6) C(11) N(8) . . . . 58(1) no N(5) C(8) C(9) C(10) . . . . 1(1) no N(6) N(5) Ru(2) N(7) . . . . -25.8(6) no N(6) N(5) C(8) C(9) . . . . -1(1) no N(6) C(10) C(9) C(8) . . . . -1(1) no N(6) C(11) N(8) N(7) . . . . -59(1) no N(6) C(11) N(8) C(12) . . . . 126.6(9) no N(7) Ru(2) P(2) C(33) . . . . -147.6(3) no N(7) Ru(2) P(2) C(39) . . . . 93.0(4) no N(7) Ru(2) P(2) C(45) . . . . -30.1(4) no N(7) Ru(2) N(5) C(8) . . . . 148.6(7) no N(7) N(8) C(12) C(13) . . . . 0(1) no N(7) C(14) C(13) C(12) . . . . -1(1) no N(8) N(7) C(14) C(13) . . . . 1.1(9) no N(8) C(11) N(6) C(10) . . . . -129.2(9) no N(8) C(12) C(13) C(14) . . . . 0(1) no C(1) N(1) N(2) C(3) . . . . -1.4(9) no C(1) N(1) N(2) C(4) . . . . -175.1(7) no C(2) C(3) N(2) C(4) . . . . 173.6(8) no C(4) N(3) N(4) C(7) . . . . 171.9(7) no C(4) N(3) C(5) C(6) . . . . -171.2(8) no C(5) N(3) N(4) C(7) . . . . 0.7(9) no C(8) N(5) N(6) C(10) . . . . 0.6(9) no C(8) N(5) N(6) C(11) . . . . 174.8(7) no C(9) C(10) N(6) C(11) . . . . -173.6(9) no C(11) N(8) N(7) C(14) . . . . -175.9(8) no C(11) N(8) C(12) C(13) . . . . 174.8(9) no C(12) N(8) N(7) C(14) . . . . -0.8(9) no C(15) P(1) C(21) C(22) . . . . -34.6(8) no C(15) P(1) C(21) C(26) . . . . 153.9(7) no C(15) P(1) C(27) C(28) . . . . 37.8(8) no C(15) P(1) C(27) C(32) . . . . -150.6(7) no C(15) O(3) C(17) C(18) . 4_554 . . 2(2) no C(15) C(20) C(19) C(18) . . . . -1(2) no C(17) O(3) C(15) C(20) . 4_554 . . -1(1) no C(17) C(18) C(19) C(20) . . . . 1(2) no C(20) C(15) P(1) C(21) . . . . -55.3(8) no C(20) C(15) P(1) C(27) . . . . -156.2(7) no C(21) P(1) C(27) C(28) . . . . -65.1(8) no C(21) P(1) C(27) C(32) . . . . 106.5(7) no C(21) C(22) C(23) C(24) . . . . -3(2) no C(21) C(26) C(25) C(24) . . . . -1(1) no C(22) C(21) P(1) C(27) . . . . 73.5(8) no C(22) C(21) C(26) C(25) . . . . 1(1) no C(22) C(23) C(24) C(25) . . . . 3(2) no C(23) C(22) C(21) C(26) . . . . 1(2) no C(23) C(24) C(25) C(26) . . . . -1(2) no C(26) C(21) P(1) C(27) . . . . -98.0(8) no C(27) C(28) C(29) C(30) . . . . 0(2) no C(27) C(32) C(31) C(30) . . . . 1(2) no C(28) C(27) C(32) C(31) . . . . -2(1) no C(28) C(29) C(30) C(31) . . . . -1(2) no C(29) C(28) C(27) C(32) . . . . 1(1) no C(29) C(30) C(31) C(32) . . . . 0(2) no C(33) P(2) C(39) C(40) . . . . -71.6(7) no C(33) P(2) C(39) C(44) . . . . 115.2(7) no C(33) P(2) C(45) C(46) . . . . -52.2(7) no C(33) P(2) C(45) C(50) . . . . 122.3(8) no C(33) C(34) C(35) C(36) . . . . 0(1) no C(33) C(38) C(37) C(36) . . . . 1(2) no C(34) C(33) P(2) C(39) . . . . -161.6(6) no C(34) C(33) P(2) C(45) . . . . -54.8(7) no C(34) C(33) C(38) C(37) . . . . 0(1) no C(34) C(35) C(36) C(37) . . . . 1(1) no C(35) C(34) C(33) C(38) . . . . 0(1) no C(35) C(36) C(37) C(38) . . . . -1(2) no C(38) C(33) P(2) C(39) . . . . 16.4(8) no C(38) C(33) P(2) C(45) . . . . 123.2(7) no C(39) P(2) C(45) C(46) . . . . 55.1(8) no C(39) P(2) C(45) C(50) . . . . -130.3(8) no C(39) C(40) C(41) C(42) . . . . 0(1) no C(39) C(44) C(43) C(42) . . . . 2(2) no C(40) C(39) P(2) C(45) . . . . -174.2(6) no C(40) C(39) C(44) C(43) . . . . -2(1) no C(40) C(41) C(42) C(43) . . . . 0(2) no C(41) C(40) C(39) C(44) . . . . 1(1) no C(41) C(42) C(43) C(44) . . . . -1(2) no C(44) C(39) P(2) C(45) . . . . 12.6(8) no C(45) C(46) C(47) C(48) . . . . -2(2) no C(45) C(50) C(49) C(48) . . . . 1(2) no C(46) C(45) C(50) C(49) . . . . -2(1) no C(46) C(47) C(48) C(49) . . . . 1(2) no C(47) C(46) C(45) C(50) . . . . 3(1) no C(47) C(48) C(49) C(50) . . . . -1(2) no #------------------------------------------------------------------------------ data_E_LDF42 _database_code_CSD 158384 #------------------------------------------------------------------------------ _audit_creation_date '19100-08-27' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; ? ; #------------------------------------------------------------------------------ #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; SHELXS86 (Sheldrick, 1985) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #------------------------------------------------------------------------------ _cell_length_a 20.022(4) _cell_length_b 20.022(4) _cell_length_c 20.022(4) _cell_angle_alpha 90.73(2) _cell_angle_beta 90.73(2) _cell_angle_gamma 90.73(2) _cell_volume 8024.5(8) _cell_formula_units_Z 6 _cell_measurement_temperature 273.2 _cell_measurement_reflns_used 5084 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 #------------------------------------------------------------------------------ _symmetry_cell_setting rhombohedral _symmetry_space_group_name_H-M 'R -3 ' _symmetry_Int_Tables_number 148 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' ' -y, +x-y, +z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' ' -x+y, -x, +z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' ' -x, -y, -z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' ' +y, -x+y, -z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' ' +x-y, +x, -z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _exptl_crystal_density_diffrn 1.354 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1090.43 _chemical_formula_analytical ? _chemical_formula_sum 'C56 H54 Cl2 N6 O2.20 P2.33 Ru ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 3375.30 _exptl_absorpt_coefficient_mu 0.510 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 273.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'CAD-4' _diffrn_measurement_method ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 10977 _reflns_number_total 7262 _reflns_number_gt 4785 _reflns_threshold_expression I>2.50\s(I) _diffrn_reflns_av_R_equivalents 0.05512 _diffrn_reflns_av_sigmaI/netI 0.080 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.01 _diffrn_reflns_theta_max 25.01 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.02336 _diffrn_orient_matrix_UB_12 -0.04067 _diffrn_orient_matrix_UB_13 0.01626 _diffrn_orient_matrix_UB_21 0.01473 _diffrn_orient_matrix_UB_22 -0.01019 _diffrn_orient_matrix_UB_23 -0.04657 _diffrn_orient_matrix_UB_31 0.04167 _diffrn_orient_matrix_UB_32 0.02731 _diffrn_orient_matrix_UB_33 0.00823 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 336 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 324 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 36 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 13 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 12 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru 0 6 -1.420 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 13 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Ru 0.25864(2) 0.58057(2) 0.06399(3) 0.0315(2) 1.000 . Uani d ? Cl(1) 0.15304(8) 0.63591(8) 0.06353(9) 0.0477(5) 1.000 . Uani d ? Cl(2) 0.4247 0.2974 0.4252 0.264(7) 0.400 . Uiso d ? Cl(3) 0.4760 0.2973 0.4535 0.23(1) 0.150 . Uiso d ? Cl(4) 0.4439 0.2737 0.5301 0.18(1) 0.150 . Uiso d ? Cl(5) 0.4456 0.2989 0.5616 0.22(1) 0.150 . Uiso d ? Cl(6) 0.4399 0.3572 0.6117 0.17(1) 0.150 . Uiso d ? P(1) 0.24271(8) 0.55106(8) -0.04926(8) 0.0349(5) 1.000 . Uani d ? P(2) 0.32320(8) 0.68069(8) 0.06097(9) 0.0352(5) 1.000 . Uani d ? P(3) 0.0480(2) 0.0480 0.0480 0.057(2) 0.167 S Uiso d ? P(4) 0.1251(2) 0.1251 0.1251 0.046(2) 0.167 S Uiso d ? O(1) 0.314(1) 0.200(1) 0.337(1) 0.23(1) 1.000 . Uani d ? O(2) 0.7032 -0.0523 0.6933 0.22(1) 0.600 . Uiso d ? O(2') 0.744(2) -0.059(2) 0.686(2) 0.25(2) 0.400 . Uiso d ? O(3) 0.222(1) 0.2218 0.2218 0.13(1) 0.111 S Uiso d ? O(4) 0.170(2) 0.1697 0.1697 0.18(2) 0.080 S Uiso d ? N(1) 0.2055(3) 0.4927(3) 0.0908(3) 0.038(2) 1.000 . Uani d ? N(2) 0.2352(3) 0.4510(3) 0.1360(3) 0.044(2) 1.000 . Uani d ? N(3) 0.3453(3) 0.5259(2) 0.0737(3) 0.039(2) 1.000 . Uani d ? N(4) 0.3494(3) 0.4808(3) 0.1233(3) 0.043(2) 1.000 . Uani d ? N(5) 0.2599(3) 0.5886(3) 0.1703(3) 0.041(2) 1.000 . Uani d ? N(6) 0.2842(3) 0.5353(3) 0.2048(3) 0.048(2) 1.000 . Uani d ? C(1) 0.1431(3) 0.4699(4) 0.0853(4) 0.048(2) 1.000 . Uani d ? C(2) 0.1320(4) 0.4155(4) 0.1267(4) 0.058(3) 1.000 . Uani d ? C(3) 0.1901(4) 0.4061(4) 0.1587(4) 0.057(3) 1.000 . Uani d ? C(4) 0.4043(3) 0.5231(3) 0.0437(3) 0.040(2) 1.000 . Uani d ? C(5) 0.4451(3) 0.4771(4) 0.0742(4) 0.056(3) 1.000 . Uani d ? C(6) 0.4092(4) 0.4513(4) 0.1244(4) 0.057(3) 1.000 . Uani d ? C(7) 0.2426(4) 0.6322(4) 0.2162(4) 0.053(2) 1.000 . Uani d ? C(8) 0.2548(5) 0.6086(5) 0.2797(4) 0.071(3) 1.000 . Uani d ? C(9) 0.2797(4) 0.5467(4) 0.2714(4) 0.065(3) 1.000 . Uani d ? C(10) 0.2964(4) 0.4732(4) 0.1695(3) 0.049(2) 1.000 . Uiso d ? C(11) 0.2308(3) 0.6128(3) -0.1142(3) 0.041(2) 1.000 . Uani d ? C(12) 0.2241(3) 0.6789(3) -0.0987(3) 0.046(2) 1.000 . Uani d ? C(13) 0.2100(4) 0.7254(4) -0.1467(4) 0.061(3) 1.000 . Uani d ? C(14) 0.2026(4) 0.7063(5) -0.2121(5) 0.075(3) 1.000 . Uani d ? C(15) 0.2085(5) 0.6413(5) -0.2309(4) 0.078(3) 1.000 . Uani d ? C(16) 0.2219(4) 0.5926(4) -0.1822(4) 0.059(3) 1.000 . Uani d ? C(17) 0.1645(3) 0.5037(3) -0.0661(3) 0.039(2) 1.000 . Uani d ? C(18) 0.1067(3) 0.5396(4) -0.0704(4) 0.052(2) 1.000 . Uani d ? C(19) 0.0454(4) 0.5076(4) -0.0790(4) 0.064(3) 1.000 . Uani d ? C(20) 0.0397(4) 0.4403(5) -0.0826(4) 0.066(3) 1.000 . Uani d ? C(21) 0.0963(4) 0.4042(4) -0.0793(4) 0.062(3) 1.000 . Uani d ? C(22) 0.1585(3) 0.4363(4) -0.0712(4) 0.051(2) 1.000 . Uani d ? C(23) 0.3065(3) 0.4941(3) -0.0806(3) 0.043(2) 1.000 . Uani d ? C(24) 0.3482(3) 0.5099(4) -0.1329(4) 0.051(2) 1.000 . Uani d ? C(25) 0.3998(4) 0.4667(5) -0.1515(4) 0.070(3) 1.000 . Uani d ? C(26) 0.4078(4) 0.4079(5) -0.1165(5) 0.076(3) 1.000 . Uani d ? C(27) 0.3674(4) 0.3922(4) -0.0646(5) 0.069(3) 1.000 . Uani d ? C(28) 0.3173(3) 0.4358(4) -0.0463(4) 0.051(2) 1.000 . Uani d ? C(29) 0.3971(3) 0.6893(3) 0.0073(3) 0.037(2) 1.000 . Uani d ? C(30) 0.3968(3) 0.6611(3) -0.0568(4) 0.046(2) 1.000 . Uani d ? C(31) 0.4493(4) 0.6686(4) -0.0984(4) 0.055(3) 1.000 . Uani d ? C(32) 0.5041(4) 0.7051(4) -0.0771(4) 0.065(3) 1.000 . Uani d ? C(33) 0.5059(4) 0.7338(4) -0.0149(5) 0.069(3) 1.000 . Uani d ? C(34) 0.4519(4) 0.7261(4) 0.0263(4) 0.057(3) 1.000 . Uani d ? C(35) 0.3641(3) 0.6967(3) 0.1431(3) 0.039(2) 1.000 . Uani d ? C(36) 0.3605(4) 0.7577(4) 0.1768(4) 0.051(2) 1.000 . Uani d ? C(37) 0.3919(4) 0.7682(4) 0.2388(4) 0.067(3) 1.000 . Uani d ? C(38) 0.4288(4) 0.7169(5) 0.2651(4) 0.073(3) 1.000 . Uani d ? C(39) 0.4351(4) 0.6564(4) 0.2313(4) 0.067(3) 1.000 . Uani d ? C(40) 0.4026(4) 0.6475(4) 0.1708(4) 0.052(2) 1.000 . Uani d ? C(41) 0.2813(3) 0.7601(3) 0.0452(3) 0.037(2) 1.000 . Uani d ? C(42) 0.2280(4) 0.7787(3) 0.0862(4) 0.052(2) 1.000 . Uani d ? C(43) 0.1959(3) 0.8386(4) 0.0773(4) 0.053(2) 1.000 . Uani d ? C(44) 0.2157(4) 0.8802(4) 0.0262(4) 0.059(3) 1.000 . Uani d ? C(45) 0.2664(4) 0.8621(4) -0.0150(4) 0.053(2) 1.000 . Uani d ? C(46) 0.2994(3) 0.8026(3) -0.0047(3) 0.043(2) 1.000 . Uani d ? C(47) 0.0756(7) 0.0615(6) 0.1748(6) 0.146(6) 1.000 . Uani d ? C(48) 0.0639(7) 0.0102(8) 0.1337(6) 0.155(6) 1.000 . Uani d ? C(49) 0.0483(6) -0.0486(7) 0.1591(7) 0.119(5) 1.000 . Uani d ? C(50) 0.0404(5) -0.0573(6) 0.2259(9) 0.101(5) 1.000 . Uani d ? C(51) 0.0488(5) -0.0025(9) 0.2679(5) 0.105(5) 1.000 . Uani d ? C(52) 0.0659(6) 0.0561(6) 0.2411(7) 0.113(5) 1.000 . Uani d ? C(53) 0.321(2) 0.227(1) 0.374(1) 0.17(1) 1.000 . Uani d ? C(54) 0.3780 0.2812 0.3949 0.26(2) 0.600 . Uiso d ? C(55) 0.739(1) -0.027(2) 0.7518(8) 0.28(1) 1.000 . Uani d ? C(56') 0.772(2) 0.021(2) 0.714(3) 0.18(2) 0.400 . Uiso d ? C(56) 0.7491 0.0328 0.7640 0.14(1) 0.600 . Uiso d ? H(1) 0.1101 0.4883 0.0567 0.058 1.000 . Uiso c ? H(2) 0.0918 0.3904 0.1312 0.070 1.000 . Uiso c ? H(3) 0.1983 0.3735 0.1918 0.069 1.000 . Uiso c ? H(4) 0.4166 0.5492 0.0065 0.048 1.000 . Uiso c ? H(5) 0.4894 0.4660 0.0621 0.067 1.000 . Uiso c ? H(6) 0.4235 0.4183 0.1550 0.068 1.000 . Uiso c ? H(7) 0.2240 0.6746 0.2070 0.064 1.000 . Uiso c ? H(8) 0.2472 0.6313 0.3209 0.086 1.000 . Uiso c ? H(9) 0.2917 0.5168 0.3059 0.078 1.000 . Uiso c ? H(10) 0.2295 0.6933 -0.0535 0.055 1.000 . Uiso c ? H(11) 0.2053 0.7710 -0.1343 0.073 1.000 . Uiso c ? H(12) 0.1932 0.7389 -0.2449 0.091 1.000 . Uiso c ? H(13) 0.2036 0.6286 -0.2766 0.093 1.000 . Uiso c ? H(14) 0.2250 0.5468 -0.1948 0.071 1.000 . Uiso c ? H(15) 0.1088 0.5870 -0.0674 0.062 1.000 . Uiso c ? H(16) 0.0063 0.5337 -0.0825 0.077 1.000 . Uiso c ? H(17) -0.0028 0.4190 -0.0874 0.079 1.000 . Uiso c ? H(18) 0.0938 0.3568 -0.0825 0.074 1.000 . Uiso c ? H(19) 0.1977 0.4101 -0.0693 0.062 1.000 . Uiso c ? H(20) 0.2898 0.4252 -0.0094 0.061 1.000 . Uiso c ? H(21) 0.3736 0.3517 -0.0411 0.083 1.000 . Uiso c ? H(22) 0.4421 0.3781 -0.1290 0.092 1.000 . Uiso c ? H(23) 0.4285 0.4775 -0.1872 0.084 1.000 . Uiso c ? H(24) 0.3419 0.5503 -0.1564 0.061 1.000 . Uiso c ? H(25) 0.3354 0.7911 -0.0329 0.051 1.000 . Uiso c ? H(26) 0.2790 0.8903 -0.0507 0.064 1.000 . Uiso c ? H(27) 0.1939 0.9215 0.0198 0.071 1.000 . Uiso c ? H(28) 0.1606 0.8512 0.1059 0.064 1.000 . Uiso c ? H(29) 0.2138 0.7497 0.1205 0.062 1.000 . Uiso c ? H(30) 0.3362 0.7930 0.1571 0.061 1.000 . Uiso c ? H(31) 0.3879 0.8095 0.2622 0.080 1.000 . Uiso c ? H(32) 0.4505 0.7231 0.3072 0.088 1.000 . Uiso c ? H(33) 0.4614 0.6218 0.2496 0.081 1.000 . Uiso c ? H(34) 0.4068 0.6062 0.1475 0.063 1.000 . Uiso c ? H(35) 0.4530 0.7471 0.0691 0.068 1.000 . Uiso c ? H(36) 0.5440 0.7589 -0.0002 0.083 1.000 . Uiso c ? H(37) 0.5412 0.7104 -0.1058 0.078 1.000 . Uiso c ? H(38) 0.4481 0.6488 -0.1418 0.066 1.000 . Uiso c ? H(39) 0.3588 0.6360 -0.0717 0.055 1.000 . Uiso c ? H(50) 0.0714 0.0945 0.2691 0.136 1.000 . Uiso c ? H(51) 0.0425 -0.0062 0.3146 0.126 1.000 . Uiso c ? H(52) 0.0293 -0.1000 0.2432 0.122 1.000 . Uiso c ? H(53) 0.0426 -0.0860 0.1298 0.143 1.000 . Uiso c ? H(59) 0.3088 0.4405 0.2012 0.059 1.000 . Uiso c ? 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 0.0277(3) 0.0299(3) 0.0368(3) -0.0001(2) 0.0019(2) 0.0008(2) Cl(1) 0.034(1) 0.044(1) 0.066(1) 0.0062(8) 0.0039(8) -0.0014(9) P(1) 0.0304(9) 0.035(1) 0.039(1) -0.0007(7) -0.0005(7) -0.0011(8) P(2) 0.034(1) 0.033(1) 0.038(1) -0.0015(7) 0.0017(8) -0.0006(8) O(1) 0.09(1) 0.38(3) 0.24(2) 0.12(1) 0.11(1) 0.16(2) N(1) 0.034(3) 0.039(3) 0.041(3) -0.002(3) 0.005(2) 0.004(3) N(2) 0.049(4) 0.038(3) 0.046(4) -0.002(3) 0.002(3) 0.011(3) N(3) 0.033(3) 0.032(3) 0.053(4) 0.002(2) -0.005(3) 0.004(3) N(4) 0.037(3) 0.047(4) 0.046(4) 0.009(3) 0.001(3) 0.010(3) N(5) 0.040(3) 0.040(3) 0.044(3) -0.003(3) 0.005(3) -0.003(3) N(6) 0.056(4) 0.052(4) 0.037(4) 0.007(3) 0.001(3) 0.005(3) C(1) 0.040(4) 0.050(5) 0.054(5) -0.006(4) 0.011(3) -0.005(4) C(2) 0.049(5) 0.052(5) 0.074(6) -0.019(4) 0.011(4) 0.006(4) C(3) 0.071(6) 0.038(4) 0.063(5) -0.002(4) 0.019(4) 0.010(4) C(4) 0.030(4) 0.044(4) 0.046(4) 0.001(3) 0.001(3) -0.005(3) C(5) 0.036(4) 0.060(5) 0.071(6) 0.009(4) -0.004(4) 0.008(4) C(6) 0.047(5) 0.057(5) 0.068(6) 0.012(4) -0.008(4) 0.013(4) C(7) 0.051(5) 0.051(5) 0.057(5) -0.006(4) 0.013(4) -0.009(4) C(8) 0.091(7) 0.079(7) 0.044(5) -0.011(5) 0.014(5) -0.009(5) C(9) 0.076(6) 0.084(7) 0.035(5) -0.005(5) -0.005(4) 0.006(4) C(11) 0.030(4) 0.050(4) 0.042(4) -0.004(3) -0.004(3) 0.000(3) C(12) 0.042(4) 0.045(4) 0.051(5) -0.003(3) -0.004(3) 0.003(4) C(13) 0.070(6) 0.046(5) 0.067(6) -0.006(4) -0.004(5) 0.015(4) C(14) 0.079(7) 0.066(6) 0.081(7) -0.007(5) -0.013(5) 0.028(5) C(15) 0.085(7) 0.111(8) 0.037(5) -0.007(6) -0.010(4) 0.017(5) C(16) 0.058(5) 0.067(6) 0.051(5) -0.004(4) -0.002(4) -0.012(4) C(17) 0.035(4) 0.043(4) 0.039(4) -0.006(3) -0.001(3) -0.005(3) C(18) 0.032(4) 0.062(5) 0.061(5) -0.004(4) -0.004(3) -0.010(4) C(19) 0.037(5) 0.083(7) 0.071(6) -0.006(4) -0.004(4) -0.002(5) C(20) 0.045(5) 0.078(7) 0.073(6) -0.019(5) 0.005(4) -0.019(5) C(21) 0.061(6) 0.058(5) 0.065(5) -0.024(4) 0.003(4) -0.016(4) C(22) 0.046(4) 0.049(5) 0.058(5) -0.008(4) 0.001(4) -0.012(4) C(23) 0.039(4) 0.044(4) 0.045(4) 0.001(3) -0.004(3) -0.013(3) C(24) 0.038(4) 0.062(5) 0.053(5) -0.007(4) 0.002(4) -0.016(4) C(25) 0.046(5) 0.091(7) 0.072(6) -0.010(5) 0.012(4) -0.033(5) C(26) 0.043(5) 0.073(7) 0.112(8) 0.005(5) -0.005(5) -0.043(6) C(27) 0.061(6) 0.053(5) 0.092(7) 0.009(4) -0.014(5) -0.017(5) C(28) 0.041(4) 0.046(5) 0.065(5) 0.009(4) -0.009(4) -0.018(4) C(29) 0.031(4) 0.038(4) 0.043(4) 0.002(3) 0.004(3) 0.005(3) C(30) 0.035(4) 0.047(4) 0.055(5) -0.001(3) 0.004(3) 0.005(4) C(31) 0.051(5) 0.060(5) 0.055(5) 0.004(4) 0.013(4) 0.006(4) C(32) 0.048(5) 0.061(6) 0.087(7) -0.001(4) 0.031(5) 0.016(5) C(33) 0.050(5) 0.065(6) 0.092(7) -0.023(4) 0.020(5) -0.007(5) C(34) 0.043(5) 0.058(5) 0.070(6) -0.009(4) 0.008(4) -0.006(4) C(35) 0.032(4) 0.041(4) 0.044(4) -0.009(3) 0.003(3) -0.002(3) C(36) 0.048(5) 0.050(5) 0.054(5) -0.011(4) -0.004(4) 0.000(4) C(37) 0.075(6) 0.059(6) 0.065(6) -0.013(5) -0.009(5) -0.014(4) C(38) 0.085(7) 0.087(7) 0.047(5) -0.024(5) -0.024(5) -0.005(5) C(39) 0.069(6) 0.065(6) 0.067(6) -0.002(5) -0.025(5) -0.001(5) C(40) 0.049(5) 0.050(5) 0.056(5) -0.003(4) -0.011(4) -0.008(4) C(41) 0.038(4) 0.031(4) 0.041(4) -0.002(3) -0.001(3) -0.005(3) C(42) 0.054(5) 0.038(4) 0.064(5) 0.005(4) 0.007(4) 0.007(4) C(43) 0.046(5) 0.046(5) 0.068(5) 0.007(4) 0.007(4) -0.002(4) C(44) 0.051(5) 0.041(5) 0.085(6) -0.002(4) -0.003(4) 0.006(4) C(45) 0.051(5) 0.045(5) 0.063(5) -0.006(4) 0.001(4) 0.010(4) C(46) 0.041(4) 0.040(4) 0.048(4) -0.003(3) 0.002(3) 0.000(3) C(47) 0.22(1) 0.12(1) 0.100(9) -0.103(9) -0.11(1) 0.074(8) C(48) 0.16(1) 0.22(2) 0.082(8) -0.15(1) 0.003(8) 0.02(1) C(49) 0.094(9) 0.12(1) 0.14(1) -0.011(8) 0.041(9) -0.041(9) C(50) 0.049(6) 0.081(8) 0.18(1) 0.005(6) 0.001(8) 0.071(9) C(51) 0.065(7) 0.19(1) 0.057(7) 0.021(9) 0.003(5) 0.042(8) C(52) 0.13(1) 0.083(8) 0.13(1) 0.003(7) -0.059(9) -0.008(8) C(53) 0.09(1) 0.20(2) 0.22(3) 0.08(1) 0.07(2) 0.17(2) C(55) 0.24(2) 0.50(4) 0.10(1) 0.07(2) -0.08(1) 0.08(2) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo)]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_extinction_coef 0.000000062(9) _refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4785 _refine_ls_number_parameters 606 _refine_ls_number_restraints 0 _refine_ls_number_constraints 12 _refine_ls_R_factor_all 0.0873 _refine_ls_R_factor_gt 0.0476 _refine_ls_wR_factor_all 0.0544 _refine_ls_wR_factor_ref 0.0514 _refine_ls_goodness_of_fit_all 1.861 _refine_ls_goodness_of_fit_ref 2.172 _refine_ls_shift/su_max 0.1606 _refine_ls_shift/su_mean 0.0077 _refine_diff_density_min -0.42 _refine_diff_density_max 0.49 #------------------------------------------------------------------------------ _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 Cl(1) 2.399(2) . . yes Ru P(1) 2.353(2) . . yes Ru P(2) 2.373(2) . . yes Ru N(1) 2.123(5) . . yes Ru N(3) 2.071(5) . . yes Ru N(5) 2.132(5) . . yes Cl(2) Cl(3) 1.166 . . yes Cl(2) Cl(4) 2.190 . . yes Cl(2) C(54) 1.150 . . yes Cl(3) Cl(4) 1.740 . . yes Cl(3) Cl(5) 2.255 . . yes Cl(4) Cl(5) 0.802 . . yes Cl(4) Cl(6) 2.326 . . yes Cl(5) Cl(6) 1.536 . . yes P(1) C(11) 1.821(7) . . yes P(1) C(17) 1.846(6) . . yes P(1) C(23) 1.835(7) . . yes P(2) C(29) 1.847(6) . . yes P(2) C(35) 1.850(7) . . yes P(2) C(41) 1.835(6) . . yes P(3) C(48) 1.91(1) . . yes P(3) C(48) 1.91(1) . 2 yes P(3) C(48) 1.91(1) . 3 yes P(4) O(4) 1.53(8) . . yes P(4) C(47) 1.90(1) . . yes P(4) C(47) 1.90(1) . 2 yes P(4) C(47) 1.90(1) . 3 yes O(1) C(53) 0.93(6) . . yes O(2) O(2') 0.84(4) . . yes O(2) C(55) 1.45(2) . . yes O(2') C(55) 1.46(4) . . yes O(2') C(56') 1.77(5) . . yes N(1) N(2) 1.374(7) . . yes N(1) C(1) 1.327(8) . . yes N(2) C(3) 1.353(8) . . yes N(2) C(10) 1.452(8) . . yes N(3) N(4) 1.353(7) . . yes N(3) C(4) 1.333(8) . . yes N(4) C(6) 1.342(8) . . yes N(4) C(10) 1.424(8) . . yes N(5) N(6) 1.370(7) . . yes N(5) C(7) 1.313(8) . . yes N(6) C(9) 1.355(9) . . yes N(6) C(10) 1.448(8) . . yes C(1) C(2) 1.39(1) . . yes C(1) H(1) 0.95 . . no C(2) C(3) 1.34(1) . . yes C(2) H(2) 0.95 . . no C(3) H(3) 0.95 . . no C(4) C(5) 1.381(9) . . yes C(4) H(4) 0.95 . . no C(5) C(6) 1.349(9) . . yes C(5) H(5) 0.95 . . no C(6) H(6) 0.95 . . no C(7) C(8) 1.38(1) . . yes C(7) H(7) 0.95 . . no C(8) C(9) 1.35(1) . . yes C(8) H(8) 0.95 . . no C(9) H(9) 0.95 . . no C(10) H(59) 0.95 . . no C(11) C(12) 1.365(9) . . yes C(11) C(16) 1.424(9) . . yes C(12) C(13) 1.375(9) . . yes C(12) H(10) 0.95 . . no C(13) C(14) 1.37(1) . . yes C(13) H(11) 0.95 . . no C(14) C(15) 1.36(1) . . yes C(14) H(12) 0.95 . . no C(15) C(16) 1.41(1) . . yes C(15) H(13) 0.95 . . no C(16) H(14) 0.95 . . no C(17) C(18) 1.372(9) . . yes C(17) C(22) 1.356(9) . . yes C(18) C(19) 1.386(9) . . yes C(18) H(15) 0.95 . . no C(19) C(20) 1.35(1) . . yes C(19) H(16) 0.95 . . no C(20) C(21) 1.35(1) . . yes C(20) H(17) 0.95 . . no C(21) C(22) 1.402(9) . . yes C(21) H(18) 0.95 . . no C(22) H(19) 0.95 . . no C(23) C(24) 1.383(9) . . yes C(23) C(28) 1.381(9) . . yes C(24) C(25) 1.41(1) . . yes C(24) H(24) 0.95 . . no C(25) C(26) 1.39(1) . . yes C(25) H(23) 0.95 . . no C(26) C(27) 1.36(1) . . yes C(26) H(22) 0.95 . . no C(27) C(28) 1.389(9) . . yes C(27) H(21) 0.95 . . no C(28) H(20) 0.95 . . no C(29) C(30) 1.396(9) . . yes C(29) C(34) 1.362(9) . . yes C(30) C(31) 1.359(9) . . yes C(30) H(39) 0.95 . . no C(31) C(32) 1.37(1) . . yes C(31) H(38) 0.95 . . no C(32) C(33) 1.36(1) . . yes C(32) H(37) 0.95 . . no C(33) C(34) 1.37(1) . . yes C(33) H(36) 0.95 . . no C(34) H(35) 0.95 . . no C(35) C(36) 1.391(9) . . yes C(35) C(40) 1.376(9) . . yes C(36) C(37) 1.40(1) . . yes C(36) H(30) 0.95 . . no C(37) C(38) 1.38(1) . . yes C(37) H(31) 0.95 . . no C(38) C(39) 1.39(1) . . yes C(38) H(32) 0.95 . . no C(39) C(40) 1.38(1) . . yes C(39) H(33) 0.95 . . no C(40) H(34) 0.95 . . no C(41) C(42) 1.405(9) . . yes C(41) C(46) 1.371(9) . . yes C(42) C(43) 1.380(9) . . yes C(42) H(29) 0.95 . . no C(43) C(44) 1.39(1) . . yes C(43) H(28) 0.95 . . no C(44) C(45) 1.36(1) . . yes C(44) H(27) 0.95 . . no C(45) C(46) 1.387(9) . . yes C(45) H(26) 0.95 . . no C(46) H(25) 0.95 . . no C(47) C(48) 1.32(2) . . yes C(47) C(52) 1.35(2) . . yes C(48) C(49) 1.32(2) . . yes C(49) C(50) 1.36(2) . . yes C(49) H(53) 0.95 . . no C(50) C(51) 1.38(2) . . yes C(50) H(52) 0.95 . . no C(51) C(52) 1.34(1) . . yes C(51) H(51) 0.95 . . no C(52) H(50) 0.95 . . no C(53) C(54) 1.60(4) . . yes C(55) C(56') 1.40(4) . . yes C(55) C(56) 1.24(3) . . yes C(56') C(56) 1.13(5) . . yes #------------------------------------------------------------------------------ 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 Cl(1) Ru P(1) 90.00(6) . . . yes Cl(1) Ru P(2) 94.80(6) . . . yes Cl(1) Ru N(1) 87.0(1) . . . yes Cl(1) Ru N(3) 173.1(2) . . . yes Cl(1) Ru N(5) 88.5(2) . . . yes P(1) Ru P(2) 103.96(6) . . . yes P(1) Ru N(1) 89.2(1) . . . yes P(1) Ru N(3) 93.7(2) . . . yes P(1) Ru N(5) 167.5(1) . . . yes P(2) Ru N(1) 166.7(1) . . . yes P(2) Ru N(3) 90.0(1) . . . yes P(2) Ru N(5) 88.5(1) . . . yes N(1) Ru N(3) 87.3(2) . . . yes N(1) Ru N(5) 78.4(2) . . . yes N(3) Ru N(5) 86.6(2) . . . yes Cl(3) Cl(2) Cl(4) 52.26 . . . yes Cl(3) Cl(2) C(54) 163.03 . . . yes Cl(4) Cl(2) C(54) 125.19 . . . yes Cl(2) Cl(3) Cl(4) 95.74 . . . yes Cl(2) Cl(3) Cl(5) 102.64 . . . yes Cl(4) Cl(3) Cl(5) 17.86 . . . yes Cl(2) Cl(4) Cl(3) 32.00 . . . yes Cl(2) Cl(4) Cl(5) 127.92 . . . yes Cl(2) Cl(4) Cl(6) 120.15 . . . yes Cl(3) Cl(4) Cl(5) 120.43 . . . yes Cl(3) Cl(4) Cl(6) 115.99 . . . yes Cl(5) Cl(4) Cl(6) 8.31 . . . yes Cl(3) Cl(5) Cl(4) 41.71 . . . yes Cl(3) Cl(5) Cl(6) 130.91 . . . yes Cl(4) Cl(5) Cl(6) 167.37 . . . yes Cl(4) Cl(6) Cl(5) 4.33 . . . yes Ru P(1) C(11) 122.7(2) . . . yes Ru P(1) C(17) 113.5(2) . . . yes Ru P(1) C(23) 113.1(2) . . . yes C(11) P(1) C(17) 96.4(3) . . . yes C(11) P(1) C(23) 105.8(3) . . . yes C(17) P(1) C(23) 102.6(3) . . . yes Ru P(2) C(29) 122.1(2) . . . yes Ru P(2) C(35) 110.1(2) . . . yes Ru P(2) C(41) 119.3(2) . . . yes C(29) P(2) C(35) 98.9(3) . . . yes C(29) P(2) C(41) 100.9(3) . . . yes C(35) P(2) C(41) 102.2(3) . . . yes C(48) P(3) C(48) 106.4(5) . . 2 yes C(48) P(3) C(48) 106.4(5) . . 3 yes C(48) P(3) C(48) 106.4(5) 2 . 3 yes O(4) P(4) C(47) 112.3(4) . . . yes O(4) P(4) C(47) 112.3(4) . . 2 yes O(4) P(4) C(47) 112.3(4) . . 3 yes C(47) P(4) C(47) 106.5(4) . . 2 yes C(47) P(4) C(47) 106.5(4) . . 3 yes C(47) P(4) C(47) 106.5(4) 2 . 3 yes O(2') O(2) C(55) 74(3) . . . yes O(2) O(2') C(55) 72(3) . . . yes O(2) O(2') C(56') 96(3) . . . yes C(55) O(2') C(56') 50(2) . . . yes Ru N(1) N(2) 117.8(4) . . . yes Ru N(1) C(1) 136.6(5) . . . yes N(2) N(1) C(1) 104.3(5) . . . yes N(1) N(2) C(3) 110.4(6) . . . yes N(1) N(2) C(10) 118.7(5) . . . yes C(3) N(2) C(10) 126.8(6) . . . yes Ru N(3) N(4) 118.5(4) . . . yes Ru N(3) C(4) 136.9(5) . . . yes N(4) N(3) C(4) 104.6(5) . . . yes N(3) N(4) C(6) 111.4(6) . . . yes N(3) N(4) C(10) 120.7(5) . . . yes C(6) N(4) C(10) 127.8(6) . . . yes Ru N(5) N(6) 117.0(4) . . . yes Ru N(5) C(7) 137.8(5) . . . yes N(6) N(5) C(7) 105.2(6) . . . yes N(5) N(6) C(9) 110.2(6) . . . yes N(5) N(6) C(10) 119.3(5) . . . yes C(9) N(6) C(10) 129.0(7) . . . yes N(1) C(1) C(2) 111.6(7) . . . yes N(1) C(1) H(1) 124.2 . . . no C(2) C(1) H(1) 124.2 . . . no C(1) C(2) C(3) 105.3(7) . . . yes C(1) C(2) H(2) 127.3 . . . no C(3) C(2) H(2) 127.3 . . . no N(2) C(3) C(2) 108.3(6) . . . yes N(2) C(3) H(3) 125.9 . . . no C(2) C(3) H(3) 125.8 . . . no N(3) C(4) C(5) 110.9(6) . . . yes N(3) C(4) H(4) 124.5 . . . no C(5) C(4) H(4) 124.5 . . . no C(4) C(5) C(6) 105.8(6) . . . yes C(4) C(5) H(5) 127.1 . . . no C(6) C(5) H(5) 127.1 . . . no N(4) C(6) C(5) 107.3(6) . . . yes N(4) C(6) H(6) 126.4 . . . no C(5) C(6) H(6) 126.4 . . . no N(5) C(7) C(8) 111.4(7) . . . yes N(5) C(7) H(7) 124.3 . . . no C(8) C(7) H(7) 124.3 . . . no C(7) C(8) C(9) 106.0(7) . . . yes C(7) C(8) H(8) 127.0 . . . no C(9) C(8) H(8) 127.0 . . . no N(6) C(9) C(8) 107.2(7) . . . yes N(6) C(9) H(9) 126.4 . . . no C(8) C(9) H(9) 126.4 . . . no N(2) C(10) N(4) 111.2(6) . . . yes N(2) C(10) N(6) 109.0(6) . . . yes N(2) C(10) H(59) 108.5 . . . no N(4) C(10) N(6) 111.0(6) . . . yes N(4) C(10) H(59) 108.5 . . . no N(6) C(10) H(59) 108.5 . . . no P(1) C(11) C(12) 121.2(5) . . . yes P(1) C(11) C(16) 120.7(5) . . . yes C(12) C(11) C(16) 117.9(6) . . . yes C(11) C(12) C(13) 121.8(7) . . . yes C(11) C(12) H(10) 119.1 . . . no C(13) C(12) H(10) 119.1 . . . no C(12) C(13) C(14) 120.3(8) . . . yes C(12) C(13) H(11) 119.8 . . . no C(14) C(13) H(11) 119.8 . . . no C(13) C(14) C(15) 120.8(8) . . . yes C(13) C(14) H(12) 119.6 . . . no C(15) C(14) H(12) 119.6 . . . no C(14) C(15) C(16) 119.7(8) . . . yes C(14) C(15) H(13) 120.2 . . . no C(16) C(15) H(13) 120.1 . . . no C(11) C(16) C(15) 119.4(7) . . . yes C(11) C(16) H(14) 120.3 . . . no C(15) C(16) H(14) 120.3 . . . no P(1) C(17) C(18) 117.1(5) . . . yes P(1) C(17) C(22) 125.7(5) . . . yes C(18) C(17) C(22) 117.1(6) . . . yes C(17) C(18) C(19) 120.7(7) . . . yes C(17) C(18) H(15) 119.7 . . . no C(19) C(18) H(15) 119.6 . . . no C(18) C(19) C(20) 121.9(8) . . . yes C(18) C(19) H(16) 119.0 . . . no C(20) C(19) H(16) 119.0 . . . no C(19) C(20) C(21) 118.1(7) . . . yes C(19) C(20) H(17) 121.0 . . . no C(21) C(20) H(17) 121.0 . . . no C(20) C(21) C(22) 120.3(8) . . . yes C(20) C(21) H(18) 119.8 . . . no C(22) C(21) H(18) 119.9 . . . no C(17) C(22) C(21) 121.9(7) . . . yes C(17) C(22) H(19) 119.1 . . . no C(21) C(22) H(19) 119.1 . . . no P(1) C(23) C(24) 122.9(6) . . . yes P(1) C(23) C(28) 118.0(5) . . . yes C(24) C(23) C(28) 118.9(7) . . . yes C(23) C(24) C(25) 120.5(7) . . . yes C(23) C(24) H(24) 119.7 . . . no C(25) C(24) H(24) 119.7 . . . no C(24) C(25) C(26) 118.7(8) . . . yes C(24) C(25) H(23) 120.7 . . . no C(26) C(25) H(23) 120.7 . . . no C(25) C(26) C(27) 121.2(8) . . . yes C(25) C(26) H(22) 119.4 . . . no C(27) C(26) H(22) 119.4 . . . no C(26) C(27) C(28) 119.5(8) . . . yes C(26) C(27) H(21) 120.3 . . . no C(28) C(27) H(21) 120.3 . . . no C(23) C(28) C(27) 121.2(7) . . . yes C(23) C(28) H(20) 119.4 . . . no C(27) C(28) H(20) 119.4 . . . no P(2) C(29) C(30) 120.3(5) . . . yes P(2) C(29) C(34) 122.3(5) . . . yes C(30) C(29) C(34) 117.2(6) . . . yes C(29) C(30) C(31) 121.8(6) . . . yes C(29) C(30) H(39) 119.1 . . . no C(31) C(30) H(39) 119.1 . . . no C(30) C(31) C(32) 119.3(7) . . . yes C(30) C(31) H(38) 120.3 . . . no C(32) C(31) H(38) 120.4 . . . no C(31) C(32) C(33) 120.4(7) . . . yes C(31) C(32) H(37) 119.8 . . . no C(33) C(32) H(37) 119.8 . . . no C(32) C(33) C(34) 119.5(7) . . . yes C(32) C(33) H(36) 120.3 . . . no C(34) C(33) H(36) 120.2 . . . no C(29) C(34) C(33) 121.8(7) . . . yes C(29) C(34) H(35) 119.1 . . . no C(33) C(34) H(35) 119.1 . . . no P(2) C(35) C(36) 122.8(5) . . . yes P(2) C(35) C(40) 118.9(5) . . . yes C(36) C(35) C(40) 118.2(6) . . . yes C(35) C(36) C(37) 121.5(7) . . . yes C(35) C(36) H(30) 119.3 . . . no C(37) C(36) H(30) 119.3 . . . no C(36) C(37) C(38) 118.1(8) . . . yes C(36) C(37) H(31) 121.0 . . . no C(38) C(37) H(31) 120.9 . . . no C(37) C(38) C(39) 121.5(7) . . . yes C(37) C(38) H(32) 119.3 . . . no C(39) C(38) H(32) 119.3 . . . no C(38) C(39) C(40) 118.8(8) . . . yes C(38) C(39) H(33) 120.6 . . . no C(40) C(39) H(33) 120.6 . . . no C(35) C(40) C(39) 121.9(7) . . . yes C(35) C(40) H(34) 119.1 . . . no C(39) C(40) H(34) 119.0 . . . no P(2) C(41) C(42) 118.9(5) . . . yes P(2) C(41) C(46) 123.3(5) . . . yes C(42) C(41) C(46) 117.8(6) . . . yes C(41) C(42) C(43) 121.0(7) . . . yes C(41) C(42) H(29) 119.5 . . . no C(43) C(42) H(29) 119.5 . . . no C(42) C(43) C(44) 119.3(7) . . . yes C(42) C(43) H(28) 120.3 . . . no C(44) C(43) H(28) 120.4 . . . no C(43) C(44) C(45) 120.5(7) . . . yes C(43) C(44) H(27) 119.7 . . . no C(45) C(44) H(27) 119.8 . . . no C(44) C(45) C(46) 119.8(7) . . . yes C(44) C(45) H(26) 120.1 . . . no C(46) C(45) H(26) 120.1 . . . no C(41) C(46) C(45) 121.5(6) . . . yes C(41) C(46) H(25) 119.2 . . . no C(45) C(46) H(25) 119.2 . . . no P(4) C(47) C(48) 106(1) . . . yes P(4) C(47) C(52) 131(1) . . . yes C(48) C(47) C(52) 121(1) . . . yes P(3) C(48) C(47) 106(1) . . . yes P(3) C(48) C(49) 132(1) . . . yes C(47) C(48) C(49) 119(1) . . . yes C(48) C(49) C(50) 122(1) . . . yes C(48) C(49) H(53) 118.9 . . . no C(50) C(49) H(53) 118.9 . . . no C(49) C(50) C(51) 118(1) . . . yes C(49) C(50) H(52) 120.8 . . . no C(51) C(50) H(52) 120.9 . . . no C(50) C(51) C(52) 118(1) . . . yes C(50) C(51) H(51) 120.8 . . . no C(52) C(51) H(51) 120.8 . . . no C(47) C(52) C(51) 121(1) . . . yes C(47) C(52) H(50) 119.6 . . . no C(51) C(52) H(50) 119.5 . . . no O(1) C(53) C(54) 134(3) . . . yes Cl(2) C(54) C(53) 151.6(6) . . . yes O(2) C(55) O(2') 34(2) . . . yes O(2) C(55) C(56') 91(2) . . . yes O(2) C(55) C(56) 124(1) . . . yes O(2') C(55) C(56') 77(2) . . . yes O(2') C(55) C(56) 125(2) . . . yes C(56') C(55) C(56) 50(3) . . . yes O(2') C(56') C(55) 53(2) . . . yes O(2') C(56') C(56) 109(4) . . . yes C(55) C(56') C(56) 57(3) . . . yes C(55) C(56) C(56') 72(2) . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(2) C(54) 3.3726 . 2 no Cl(2) C(6) 3.522(8) . 3 no Cl(3) C(6) 3.589(8) . 3 no Cl(4) C(25) 3.361(9) . 6_656 no Cl(4) C(9) 3.477(7) . 2 no Cl(5) C(9) 3.513(7) . 2 no Cl(5) C(25) 3.543(9) . 6_656 no Cl(5) C(8) 3.568(9) . 2 no P(3) P(3) 3.29(1) . 4 no O(1) O(3) 2.97(4) . . no O(1) O(2) 3.03(3) . 4_656 no O(1) O(2') 3.07(5) . 4_656 no O(1) C(10) 3.36(2) . 3 no O(1) C(3) 3.42(2) . 2 no O(1) C(6) 3.47(2) . 3 no O(1) C(53) 3.50(3) . 2 no O(1) C(3) 3.58(2) . 3 no O(2) C(27) 3.28(1) . 6_656 no O(2) C(28) 3.437(8) . 6_656 no C(3) C(53) 3.40(3) . 3 no C(6) C(53) 3.41(2) . 2 no C(6) C(54) 3.496(8) . 2 no C(8) C(31) 3.50(1) . 5_566 no C(10) C(54) 3.552(7) . 2 no C(44) C(51) 3.58(1) . 2_565 no C(53) C(54) 3.46(3) . 3 no C(54) C(54) 3.0278 . 2 no C(54) C(54) 3.0278 . 3 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Ru P(1) C(11) C(12) . . . . -6.4(7) no Ru P(1) C(11) C(16) . . . . 179.4(5) no Ru P(1) C(17) C(18) . . . . 79.8(6) no Ru P(1) C(17) C(22) . . . . -96.7(6) no Ru P(1) C(23) C(24) . . . . -120.0(5) no Ru P(1) C(23) C(28) . . . . 53.8(6) no Ru P(2) C(29) C(30) . . . . 38.7(6) no Ru P(2) C(29) C(34) . . . . -145.2(6) no Ru P(2) C(35) C(36) . . . . -129.4(5) no Ru P(2) C(35) C(40) . . . . 53.9(6) no Ru P(2) C(41) C(42) . . . . 54.4(6) no Ru P(2) C(41) C(46) . . . . -125.6(5) no Ru N(1) N(2) C(3) . . . . 166.6(5) no Ru N(1) N(2) C(10) . . . . 8.0(7) no Ru N(1) C(1) C(2) . . . . -164.8(5) no Ru N(3) N(4) C(6) . . . . -177.8(5) no Ru N(3) N(4) C(10) . . . . -2.7(8) no Ru N(3) C(4) C(5) . . . . 177.6(5) no Ru N(5) N(6) C(9) . . . . -177.8(5) no Ru N(5) N(6) C(10) . . . . -10.7(7) no Ru N(5) C(7) C(8) . . . . 179.0(5) no Cl(1) Ru P(1) C(11) . . . . 58.8(3) no Cl(1) Ru P(1) C(17) . . . . -56.3(2) no Cl(1) Ru P(1) C(23) . . . . -172.5(2) no Cl(1) Ru P(2) C(29) . . . . -137.5(2) no Cl(1) Ru P(2) C(35) . . . . 107.5(2) no Cl(1) Ru P(2) C(41) . . . . -10.2(2) no Cl(1) Ru N(1) N(2) . . . . -141.8(4) no Cl(1) Ru N(1) C(1) . . . . 22.7(6) no Cl(1) Ru N(3) N(4) . . . . -4(2) no Cl(1) Ru N(3) C(4) . . . . 178.4(9) no Cl(1) Ru N(5) N(6) . . . . 141.3(4) no Cl(1) Ru N(5) C(7) . . . . -37.9(7) no Cl(2) Cl(3) Cl(4) Cl(5) . . . . -113.8924 no Cl(2) Cl(3) Cl(4) Cl(6) . . . . -105.9267 no Cl(2) Cl(3) Cl(5) Cl(4) . . . . 68.7982 no Cl(2) Cl(3) Cl(5) Cl(6) . . . . -96.7523 no Cl(2) Cl(4) Cl(3) Cl(5) . . . . 113.8924 no Cl(2) Cl(4) Cl(5) Cl(3) . . . . -37.8954 no Cl(2) Cl(4) Cl(5) Cl(6) . . . . 21.6878 no Cl(2) Cl(4) Cl(6) Cl(5) . . . . -160.2984 no Cl(2) C(54) C(53) O(1) . . . . -105(3) no Cl(3) Cl(2) Cl(4) Cl(5) . . . . 87.9853 no Cl(3) Cl(2) Cl(4) Cl(6) . . . . 91.5247 no Cl(3) Cl(2) C(54) C(53) . . . . 35(2) no Cl(3) Cl(4) Cl(2) C(54) . . . . 159.0971 no Cl(3) Cl(4) Cl(5) Cl(6) . . . . 59.5832 no Cl(3) Cl(4) Cl(6) Cl(5) . . . . -124.1898 no Cl(3) Cl(5) Cl(4) Cl(6) . . . . -59.5832 no Cl(3) Cl(5) Cl(6) Cl(4) . . . . 49.3890 no Cl(4) Cl(2) Cl(3) Cl(5) . . . . -16.7014 no Cl(4) Cl(2) C(54) C(53) . . . . -40(2) no Cl(4) Cl(3) Cl(2) C(54) . . . . -87.7196 no Cl(4) Cl(3) Cl(5) Cl(6) . . . . -165.5505 no Cl(5) Cl(3) Cl(2) C(54) . . . . -104.4210 no Cl(5) Cl(3) Cl(4) Cl(6) . . . . 7.9657 no Cl(5) Cl(4) Cl(2) C(54) . . . . -112.9176 no Cl(6) Cl(4) Cl(2) C(54) . . . . -109.3782 no P(1) Ru P(2) C(29) . . . . -46.3(3) no P(1) Ru P(2) C(35) . . . . -161.4(2) no P(1) Ru P(2) C(41) . . . . 81.0(2) no P(1) Ru N(1) N(2) . . . . 128.2(4) no P(1) Ru N(1) C(1) . . . . -67.4(6) no P(1) Ru N(3) N(4) . . . . -126.5(4) no P(1) Ru N(3) C(4) . . . . 55.9(6) no P(1) Ru N(5) N(6) . . . . 58.2(9) no P(1) Ru N(5) C(7) . . . . -120.9(8) no P(1) C(11) C(12) C(13) . . . . -174.9(6) no P(1) C(11) C(16) C(15) . . . . 176.0(6) no P(1) C(17) C(18) C(19) . . . . -176.2(6) no P(1) C(17) C(22) C(21) . . . . 175.3(6) no P(1) C(23) C(24) C(25) . . . . 174.9(5) no P(1) C(23) C(28) C(27) . . . . -176.0(6) no P(2) Ru P(1) C(11) . . . . -36.2(3) no P(2) Ru P(1) C(17) . . . . -151.2(2) no P(2) Ru P(1) C(23) . . . . 92.5(3) no P(2) Ru N(1) N(2) . . . . -43.7(9) no P(2) Ru N(1) C(1) . . . . 120.7(7) no P(2) Ru N(3) N(4) . . . . 129.5(4) no P(2) Ru N(3) C(4) . . . . -48.1(6) no P(2) Ru N(5) N(6) . . . . -123.9(4) no P(2) Ru N(5) C(7) . . . . 57.0(7) no P(2) C(29) C(30) C(31) . . . . 177.6(6) no P(2) C(29) C(34) C(33) . . . . -178.1(6) no P(2) C(35) C(36) C(37) . . . . 179.9(6) no P(2) C(35) C(40) C(39) . . . . 179.1(6) no P(2) C(41) C(42) C(43) . . . . 178.5(6) no P(2) C(41) C(46) C(45) . . . . 179.9(5) no P(3) C(48) C(47) P(4) . . . . -37(1) no P(3) C(48) C(47) C(52) . . . . 157(1) no P(3) C(48) C(49) C(50) . . . . -154(1) no P(3) C(48) C(47) P(4) . 2 2 . -37(1) no P(3) C(48) C(47) C(52) . 2 2 2 157(1) no P(3) C(48) C(49) C(50) . 2 2 2 -154(1) no P(3) C(48) C(47) P(4) . 3 3 . -37(1) no P(3) C(48) C(47) C(52) . 3 3 3 157(1) no P(3) C(48) C(49) C(50) . 3 3 3 -154(1) no P(4) C(47) C(48) C(49) . . . . 160(1) no P(4) C(47) C(52) C(51) . . . . -158(1) no P(4) C(47) C(48) C(49) . 2 2 2 160(1) no P(4) C(47) C(52) C(51) . 2 2 2 -158(1) no P(4) C(47) C(48) C(49) . 3 3 3 160(1) no P(4) C(47) C(52) C(51) . 3 3 3 -158(1) no O(2) O(2') C(55) C(56') . . . . -114(3) no O(2) O(2') C(55) C(56) . . . . -100(3) no O(2) O(2') C(56') C(55) . . . . 61(3) no O(2) O(2') C(56') C(56) . . . . 48(5) no O(2) C(55) O(2') C(56') . . . . 114(3) no O(2) C(55) C(56') O(2') . . . . -30(2) no O(2) C(55) C(56') C(56) . . . . 134(2) no O(2) C(55) C(56) C(56') . . . . -59(3) no O(2') O(2) C(55) C(56') . . . . 63(3) no O(2') O(2) C(55) C(56) . . . . 104(3) no O(2') C(55) C(56') C(56) . . . . 165(3) no O(2') C(55) C(56) C(56') . . . . -18(4) no O(2') C(56') C(55) C(56) . . . . -165(3) no O(2') C(56') C(56) C(55) . . . . 13(2) no O(4) P(4) C(47) C(48) . . . . -153(1) no O(4) P(4) C(47) C(52) . . . . 11(2) no O(4) P(4) C(47) C(48) . . 2 2 -153(1) no O(4) P(4) C(47) C(52) . . 2 2 11(2) no O(4) P(4) C(47) C(48) . . 3 3 -153(1) no O(4) P(4) C(47) C(52) . . 3 3 11(2) no N(1) Ru P(1) C(11) . . . . 145.7(3) no N(1) Ru P(1) C(17) . . . . 30.7(3) no N(1) Ru P(1) C(23) . . . . -85.6(3) no N(1) Ru P(2) C(29) . . . . 125.3(7) no N(1) Ru P(2) C(35) . . . . 10.3(7) no N(1) Ru P(2) C(41) . . . . -107.3(7) no N(1) Ru N(3) N(4) . . . . -37.5(4) no N(1) Ru N(3) C(4) . . . . 144.9(6) no N(1) Ru N(5) N(6) . . . . 54.0(4) no N(1) Ru N(5) C(7) . . . . -125.1(7) no N(1) N(2) C(3) C(2) . . . . 3.0(8) no N(1) N(2) C(10) N(4) . . . . -64.7(8) no N(1) N(2) C(10) N(6) . . . . 58.0(7) no N(1) C(1) C(2) C(3) . . . . 0.7(9) no N(2) N(1) Ru N(3) . . . . 34.4(4) no N(2) N(1) Ru N(5) . . . . -52.7(4) no N(2) N(1) C(1) C(2) . . . . 1.0(8) no N(2) C(3) C(2) C(1) . . . . -2.2(9) no N(2) C(10) N(4) N(3) . . . . 62.6(8) no N(2) C(10) N(4) C(6) . . . . -123.2(8) no N(2) C(10) N(6) N(5) . . . . -56.4(8) no N(2) C(10) N(6) C(9) . . . . 108.0(8) no N(3) Ru P(1) C(11) . . . . -127.0(3) no N(3) Ru P(1) C(17) . . . . 117.9(3) no N(3) Ru P(1) C(23) . . . . 1.6(3) no N(3) Ru P(2) C(29) . . . . 47.5(3) no N(3) Ru P(2) C(35) . . . . -67.5(3) no N(3) Ru P(2) C(41) . . . . 174.9(3) no N(3) Ru N(1) C(1) . . . . -161.2(7) no N(3) Ru N(5) N(6) . . . . -33.8(4) no N(3) Ru N(5) C(7) . . . . 147.0(7) no N(3) N(4) C(6) C(5) . . . . -0.5(9) no N(3) N(4) C(10) N(6) . . . . -59.0(8) no N(3) C(4) C(5) C(6) . . . . 0.0(9) no N(4) N(3) Ru N(5) . . . . 41.1(4) no N(4) N(3) C(4) C(5) . . . . -0.3(7) no N(4) C(6) C(5) C(4) . . . . 0.3(9) no N(4) C(10) N(2) C(3) . . . . 140.5(7) no N(4) C(10) N(6) N(5) . . . . 66.5(8) no N(4) C(10) N(6) C(9) . . . . -129.1(8) no N(5) Ru P(1) C(11) . . . . 141.7(7) no N(5) Ru P(1) C(17) . . . . 26.6(8) no N(5) Ru P(1) C(23) . . . . -89.6(7) no N(5) Ru P(2) C(29) . . . . 134.1(3) no N(5) Ru P(2) C(35) . . . . 19.1(3) no N(5) Ru P(2) C(41) . . . . -98.5(3) no N(5) Ru N(1) C(1) . . . . 111.7(7) no N(5) Ru N(3) C(4) . . . . -136.6(7) no N(5) N(6) C(9) C(8) . . . . -2.4(9) no N(5) C(7) C(8) C(9) . . . . -1(1) no N(6) N(5) C(7) C(8) . . . . -0.2(8) no N(6) C(9) C(8) C(7) . . . . 2(1) no N(6) C(10) N(2) C(3) . . . . -96.7(8) no N(6) C(10) N(4) C(6) . . . . 115.2(8) no C(1) N(1) N(2) C(3) . . . . -2.4(7) no C(1) N(1) N(2) C(10) . . . . -161.0(6) no C(2) C(3) N(2) C(10) . . . . 159.4(7) no C(4) N(3) N(4) C(6) . . . . 0.5(8) no C(4) N(3) N(4) C(10) . . . . 175.6(6) no C(5) C(6) N(4) C(10) . . . . -175.2(7) no C(7) N(5) N(6) C(9) . . . . 1.6(8) no C(7) N(5) N(6) C(10) . . . . 168.7(6) no C(8) C(9) N(6) C(10) . . . . -167.9(7) no C(11) P(1) C(17) C(18) . . . . -50.0(6) no C(11) P(1) C(17) C(22) . . . . 133.5(6) no C(11) P(1) C(23) C(24) . . . . 17.0(6) no C(11) P(1) C(23) C(28) . . . . -169.2(5) no C(11) C(12) C(13) C(14) . . . . 0(1) no C(11) C(16) C(15) C(14) . . . . -2(1) no C(12) C(11) P(1) C(17) . . . . 116.8(6) no C(12) C(11) P(1) C(23) . . . . -138.1(6) no C(12) C(11) C(16) C(15) . . . . 2(1) no C(12) C(13) C(14) C(15) . . . . 1(1) no C(13) C(12) C(11) C(16) . . . . -1(1) no C(13) C(14) C(15) C(16) . . . . 1(2) no C(16) C(11) P(1) C(17) . . . . -57.3(6) no C(16) C(11) P(1) C(23) . . . . 47.7(6) no C(17) P(1) C(23) C(24) . . . . 117.5(6) no C(17) P(1) C(23) C(28) . . . . -68.7(6) no C(17) C(18) C(19) C(20) . . . . 1(1) no C(17) C(22) C(21) C(20) . . . . 0(1) no C(18) C(17) P(1) C(23) . . . . -157.9(6) no C(18) C(17) C(22) C(21) . . . . -1(1) no C(18) C(19) C(20) C(21) . . . . -2(1) no C(19) C(18) C(17) C(22) . . . . 1(1) no C(19) C(20) C(21) C(22) . . . . 1(1) no C(22) C(17) P(1) C(23) . . . . 25.6(7) no C(23) C(24) C(25) C(26) . . . . 0(1) no C(23) C(28) C(27) C(26) . . . . 1(1) no C(24) C(23) C(28) C(27) . . . . -2(1) no C(24) C(25) C(26) C(27) . . . . -1(1) no C(25) C(24) C(23) C(28) . . . . 1(1) no C(25) C(26) C(27) C(28) . . . . 0(1) no C(29) P(2) C(35) C(36) . . . . 101.5(6) no C(29) P(2) C(35) C(40) . . . . -75.1(6) no C(29) P(2) C(41) C(42) . . . . -168.9(5) no C(29) P(2) C(41) C(46) . . . . 11.1(6) no C(29) C(30) C(31) C(32) . . . . 0(1) no C(29) C(34) C(33) C(32) . . . . 1(1) no C(30) C(29) P(2) C(35) . . . . 159.2(5) no C(30) C(29) P(2) C(41) . . . . -96.4(6) no C(30) C(29) C(34) C(33) . . . . -2(1) no C(30) C(31) C(32) C(33) . . . . 0(1) no C(31) C(30) C(29) C(34) . . . . 1(1) no C(31) C(32) C(33) C(34) . . . . 0(1) no C(34) C(29) P(2) C(35) . . . . -24.7(7) no C(34) C(29) P(2) C(41) . . . . 79.7(7) no C(35) P(2) C(41) C(42) . . . . -67.2(6) no C(35) P(2) C(41) C(46) . . . . 112.7(6) no C(35) C(36) C(37) C(38) . . . . 2(1) no C(35) C(40) C(39) C(38) . . . . 0(1) no C(36) C(35) P(2) C(41) . . . . -1.7(7) no C(36) C(35) C(40) C(39) . . . . 2(1) no C(36) C(37) C(38) C(39) . . . . 0(1) no C(37) C(36) C(35) C(40) . . . . -3(1) no C(37) C(38) C(39) C(40) . . . . -1(1) no C(40) C(35) P(2) C(41) . . . . -178.4(5) no C(41) C(42) C(43) C(44) . . . . 1(1) no C(41) C(46) C(45) C(44) . . . . 2(1) no C(42) C(41) C(46) C(45) . . . . 0(1) no C(42) C(43) C(44) C(45) . . . . 0(1) no C(43) C(42) C(41) C(46) . . . . -1(1) no C(43) C(44) C(45) C(46) . . . . -2(1) no C(47) P(4) C(47) C(48) . . 2 2 84(1) no C(47) P(4) C(47) C(52) . . 2 2 -112(2) no C(47) P(4) C(47) C(48) . . 3 3 -30(1) no C(47) P(4) C(47) C(52) . . 3 3 135(2) no C(47) C(48) P(3) C(48) . . . 2 83(1) no C(47) C(48) P(3) C(48) . . . 3 -30(1) no C(47) C(48) C(49) C(50) . . . . 4(3) no C(47) C(52) C(51) C(50) . . . . -1(2) no C(48) P(3) C(48) C(49) . . 2 2 130(2) no C(48) P(3) C(48) C(49) . . 3 3 -117(2) no C(48) C(47) C(52) C(51) . . . . 5(3) no C(48) C(49) C(50) C(51) . . . . 0(2) no C(49) C(48) C(47) C(52) . . . . -6(3) no C(49) C(50) C(51) C(52) . . . . -2(2) no C(55) O(2) O(2') C(56') . . . . -45(2) no C(55) O(2') C(56') C(56) . . . . -14(3) no C(56') O(2') C(55) C(56) . . . . 14(3) no #------------------------------------------------------------------------------