Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Bennett, Martin A.' 'Baldwin, Richard' 'Barretta, Gloria Uccello' 'Hockless, David C. R.' 'Marchetti, Fabio' 'Pertici, Paolo' 'Salvadori, Piero' 'Verrazzani, Alessandra' _publ_contact_author_name 'Prof Martin A Bennett' _publ_contact_author_address ; Research School of Chemistry Australian National University Canberra ACT 0200 AUSTRALIA ; _publ_contact_author_email 'BENNETT@RSC.ANU.EDU.AU' _publ_section_title ; Synthesis, structures and dynamic NMR spectra of eta6- hexaethylbenzene complexes of ruthenium(0) and ruthenium(II) ; _publ_requested_category ' fm ' _publ_section_references ; Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.7. 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. Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P., Garcia-Granda, S., Gould, R.O., Smits, J.M.M. and Smykalla, C. (1992). The DIRDIF program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. ; data_rxb2 _database_code_CSD 186313 #------------------------------------------------------------------------------ _audit_creation_date '2002-02-26' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; Refinement by David Hockless Report by David Hockless Sept 1994 Cif editted by Tony Willis (hence e-mail address) for Martin Bennett Mar 2002 2002-03-19 passes checkcif with minor warnings. ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; 'DIRDIF92 PATTY (Beurskens, 1992) ' ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #--------------------------------------------------------------------------- #-- _cell_length_a 13.913(3) _cell_length_b 14.132(3) _cell_length_c 21.625(3) _cell_angle_alpha 90.97(1) _cell_angle_beta 90.56(1) _cell_angle_gamma 100.89(2) _cell_volume 4175(1) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 16.3 _cell_measurement_theta_max 19.5 #--------------------------------------------------------------------------- #-- _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' #--------------------------------------------------------------------------- #-- _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'block' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_diffrn 1.506 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 946.33 _chemical_formula_analytical ? _chemical_formula_sum 'C36 H60 Cl3 F6 P Ru2 ' _chemical_formula_moiety 'C36 H60 Cl3 Ru2 +, F6 P -' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1936.00 _exptl_absorpt_coefficient_mu 1.005 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max .886 _exptl_absorpt_correction_T_min .827 _exptl_special_details ; The scan width was (1.31+0.34tan\q)\% with an \w scan speed of 16\% per minute (up to 5 scans to achieve I/\s(I) > 10). 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 296.2 _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 'Rigaku AFC6S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.26 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 0 0 0 2 0 1 1 2 _diffrn_reflns_number 15431 _reflns_number_total 14767 _reflns_number_gt 10182 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.01911 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_full 25. _diffrn_measured_fraction_theta_max 1. _diffrn_measured_fraction_theta_full 1. _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.00459 _diffrn_orient_matrix_UB_12 -0.05234 _diffrn_orient_matrix_UB_13 -0.03225 _diffrn_orient_matrix_UB_21 -0.00396 _diffrn_orient_matrix_UB_22 0.04786 _diffrn_orient_matrix_UB_23 -0.03304 _diffrn_orient_matrix_UB_31 0.07302 _diffrn_orient_matrix_UB_32 0.01306 _diffrn_orient_matrix_UB_33 -0.00320 #--------------------------------------------------------------------------- #-- 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 0 144 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 240 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl 0 12 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; F 0 24 0.014 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 4 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru 0 8 -1.420 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_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) 0.79975(3) 0.63597(3) 0.21827(2) 0.0321(1) 1.000 . Uani d ? Ru(1') 0.64398(3) 0.78556(3) 0.21478(2) 0.0315(1) 1.000 . Uani d ? Ru(2) 0.17302(3) 0.16199(3) 0.34699(2) 0.0391(1) 1.000 . Uani d ? Ru(2') 0.23660(3) 0.22106(3) 0.20395(2) 0.0344(1) 1.000 . Uani d ? Cl(11) 0.76416(8) 0.74872(8) 0.14064(5) 0.0384(3) 1.000 . Uani d ? Cl(12) 0.78213(9) 0.77508(9) 0.28427(6) 0.0426(4) 1.000 . Uani d ? Cl(13) 0.62256(8) 0.61194(8) 0.22519(6) 0.0383(3) 1.000 . Uani d ? Cl(21) 0.1765(1) 0.30915(9) 0.28869(6) 0.0463(4) 1.000 . Uani d ? Cl(22) 0.32471(9) 0.16636(9) 0.29047(6) 0.0467(4) 1.000 . Uani d ? Cl(23) 0.10893(9) 0.09507(9) 0.24587(5) 0.0444(4) 1.000 . Uani d ? P(1) 0.7946(1) 0.2089(1) 0.99691(8) 0.0565(5) 1.000 . Uani d ? P(2) 0.7048(2) 0.2802(2) 0.4926(1) 0.113(1) 1.000 . Uani d ? F(11) 0.7686(4) 0.1915(4) 1.0654(2) 0.152(2) 1.000 . Uani d ? F(12) 0.6981(3) 0.1412(3) 0.9740(2) 0.125(2) 1.000 . Uani d ? F(13) 0.8141(3) 0.2353(4) 0.9296(2) 0.173(2) 1.000 . Uani d ? F(14) 0.8878(3) 0.2788(3) 1.0189(2) 0.145(2) 1.000 . Uani d ? F(15) 0.7374(4) 0.2908(3) 0.9996(3) 0.180(2) 1.000 . Uani d ? F(16) 0.8446(4) 0.1278(4) 0.9956(3) 0.248(3) 1.000 . Uani d ? F(21) 0.7665(5) 0.2110(5) 0.4897(4) 0.413(4) 1.000 . Uani d ? F(22) 0.6198(6) 0.2058(6) 0.4955(4) 0.326(5) 1.000 . Uani d ? F(23) 0.6465(6) 0.3518(5) 0.4981(4) 0.291(4) 1.000 . Uani d ? F(24) 0.7906(6) 0.3573(6) 0.4905(4) 0.329(5) 1.000 . Uani d ? F(25) 0.7040(6) 0.2737(6) 0.5606(3) 0.271(4) 1.000 . Uani d ? F(26) 0.7080(7) 0.2901(5) 0.4257(3) 0.284(4) 1.000 . Uani d ? C(101) 0.9572(3) 0.6384(3) 0.2117(2) 0.040(1) 1.000 . Uani d ? C(101') 0.6423(3) 0.9391(3) 0.2044(2) 0.040(1) 1.000 . Uani d ? C(102) 0.9072(3) 0.5877(3) 0.1593(2) 0.038(1) 1.000 . Uani d ? C(102') 0.5972(3) 0.8859(3) 0.1517(2) 0.037(1) 1.000 . Uani d ? C(103) 0.8274(3) 0.5100(3) 0.1664(2) 0.040(1) 1.000 . Uani d ? C(103') 0.5184(3) 0.8055(3) 0.1582(2) 0.038(1) 1.000 . Uani d ? C(104) 0.7948(3) 0.4826(3) 0.2273(2) 0.042(2) 1.000 . Uani d ? C(104') 0.4874(3) 0.7770(3) 0.2192(2) 0.038(1) 1.000 . Uani d ? C(105) 0.8447(3) 0.5305(3) 0.2799(2) 0.043(2) 1.000 . Uani d ? C(105') 0.5305(3) 0.8295(3) 0.2719(2) 0.041(2) 1.000 . Uani d ? C(106) 0.9243(3) 0.6088(4) 0.2715(2) 0.044(2) 1.000 . Uani d ? C(106') 0.6087(4) 0.9091(3) 0.2642(2) 0.044(2) 1.000 . Uani d ? C(107) 1.0433(4) 0.7213(4) 0.2030(2) 0.052(2) 1.000 . Uani d ? C(107') 0.7252(4) 1.0263(3) 0.1968(2) 0.055(2) 1.000 . Uani d ? C(108) 1.0174(4) 0.8208(4) 0.1958(3) 0.067(2) 1.000 . Uani d ? C(108') 0.8278(4) 1.0044(4) 0.1930(3) 0.072(2) 1.000 . Uani d ? C(109) 0.9416(4) 0.6163(3) 0.0951(2) 0.048(2) 1.000 . Uani d ? C(109') 0.6328(4) 0.9152(4) 0.0882(2) 0.048(2) 1.000 . Uani d ? C(110) 1.0190(4) 0.5573(4) 0.0767(3) 0.073(2) 1.000 . Uani d ? C(110') 0.5725(4) 0.9873(4) 0.0634(3) 0.073(2) 1.000 . Uani d ? C(111) 0.7762(4) 0.4557(3) 0.1095(2) 0.052(2) 1.000 . Uani d ? C(111') 0.4691(3) 0.7528(4) 0.1012(2) 0.050(2) 1.000 . Uani d ? C(112) 0.6926(4) 0.4973(4) 0.0814(2) 0.060(2) 1.000 . Uani d ? C(112') 0.5155(4) 0.6699(4) 0.0760(2) 0.059(2) 1.000 . Uani d ? C(113) 0.7067(4) 0.4028(4) 0.2350(2) 0.051(2) 1.000 . Uani d ? C(113') 0.4076(3) 0.6888(4) 0.2266(2) 0.049(2) 1.000 . Uani d ? C(114) 0.7357(4) 0.3029(4) 0.2373(3) 0.080(2) 1.000 . Uani d ? C(114') 0.3052(4) 0.7159(4) 0.2262(3) 0.070(2) 1.000 . Uani d ? C(115) 0.8110(4) 0.4977(4) 0.3449(2) 0.060(2) 1.000 . Uani d ? C(115') 0.4943(4) 0.7991(4) 0.3366(2) 0.057(2) 1.000 . Uani d ? C(116) 0.7314(4) 0.5455(4) 0.3728(3) 0.072(2) 1.000 . Uani d ? C(116') 0.5432(4) 0.7246(4) 0.3681(3) 0.070(2) 1.000 . Uani d ? C(117) 0.9758(4) 0.6617(4) 0.3281(2) 0.061(2) 1.000 . Uani d ? C(117') 0.6573(4) 0.9648(4) 0.3211(2) 0.060(2) 1.000 . Uani d ? C(118) 1.0613(4) 0.6143(5) 0.3491(3) 0.099(3) 1.000 . Uani d ? C(118') 0.6045(6) 1.0476(4) 0.3383(3) 0.100(3) 1.000 . Uani d ? C(201) 0.0459(4) 0.1512(4) 0.4079(2) 0.050(2) 1.000 . Uani d ? C(201') 0.2516(3) 0.3459(3) 0.1451(2) 0.039(1) 1.000 . Uani d ? C(202) 0.1220(4) 0.2276(4) 0.4284(2) 0.051(2) 1.000 . Uani d ? C(202') 0.1754(3) 0.2727(3) 0.1192(2) 0.040(1) 1.000 . Uani d ? C(203) 0.2192(4) 0.2122(4) 0.4413(2) 0.051(2) 1.000 . Uani d ? C(203') 0.1967(4) 0.1789(3) 0.1083(2) 0.041(1) 1.000 . Uani d ? C(204) 0.2390(4) 0.1178(4) 0.4305(2) 0.051(2) 1.000 . Uani d ? C(204') 0.2918(4) 0.1587(3) 0.1205(2) 0.042(2) 1.000 . Uani d ? C(205) 0.1640(4) 0.0402(4) 0.4094(2) 0.048(2) 1.000 . Uani d ? C(205') 0.3655(3) 0.2326(3) 0.1465(2) 0.039(1) 1.000 . Uani d ? C(206) 0.0685(4) 0.0581(4) 0.3974(2) 0.049(2) 1.000 . Uani d ? C(206') 0.3461(3) 0.3272(3) 0.1583(2) 0.037(1) 1.000 . Uani d ? C(207) -0.0570(4) 0.1682(4) 0.3982(3) 0.071(2) 1.000 . Uani d ? C(207') 0.2309(4) 0.4462(4) 0.1559(2) 0.050(2) 1.000 . Uani d ? C(208) -0.0825(4) 0.1977(5) 0.3332(3) 0.091(3) 1.000 . Uani d ? C(208') 0.2594(4) 0.5062(4) 0.0984(3) 0.069(2) 1.000 . Uani d ? C(209) 0.1024(4) 0.3289(4) 0.4355(2) 0.068(2) 1.000 . Uani d ? C(209') 0.0758(4) 0.2945(4) 0.1043(2) 0.052(2) 1.000 . Uani d ? C(210) 0.0661(5) 0.3491(5) 0.5010(3) 0.099(3) 1.000 . Uani d ? C(210') 0.0026(4) 0.2849(4) 0.1573(3) 0.064(2) 1.000 . Uani d ? C(211) 0.2980(4) 0.2928(4) 0.4663(3) 0.071(2) 1.000 . Uani d ? C(211') 0.1170(4) 0.1000(4) 0.0814(2) 0.054(2) 1.000 . Uani d ? C(212) 0.3624(5) 0.3538(5) 0.4196(3) 0.099(3) 1.000 . Uani d ? C(212') 0.1195(4) 0.1028(4) 0.0105(3) 0.076(2) 1.000 . Uani d ? C(213) 0.3424(4) 0.1004(4) 0.4401(3) 0.067(2) 1.000 . Uani d ? C(213') 0.3147(4) 0.0590(4) 0.1074(2) 0.052(2) 1.000 . Uani d ? C(214) 0.3583(5) 0.0702(5) 0.5065(3) 0.097(3) 1.000 . Uani d ? C(214') 0.3024(4) -0.0109(4) 0.1609(3) 0.066(2) 1.000 . Uani d ? C(215) 0.1854(4) -0.0607(4) 0.4007(3) 0.066(2) 1.000 . Uani d ? C(215') 0.4666(4) 0.2129(4) 0.1595(2) 0.051(2) 1.000 . Uani d ? C(216) 0.2208(5) -0.0859(4) 0.3367(3) 0.083(2) 1.000 . Uani d ? C(216') 0.5313(4) 0.2379(4) 0.1036(3) 0.073(2) 1.000 . Uani d ? C(217) -0.0104(4) -0.0218(4) 0.3721(2) 0.061(2) 1.000 . Uani d ? C(217') 0.4262(4) 0.4068(4) 0.1862(2) 0.051(2) 1.000 . Uani d ? C(218) -0.0674(5) -0.0786(5) 0.4244(3) 0.090(2) 1.000 . Uani d ? C(218') 0.4299(4) 0.4139(4) 0.2570(3) 0.064(2) 1.000 . Uani d ? H107a 1.0855 0.7240 0.2380 0.062 1.000 . Uiso c ? H107b 1.0769 0.7075 0.1669 0.062 1.000 . Uiso c ? H107'a 0.7128 1.0576 0.1598 0.066 1.000 . Uiso c ? H107'b 0.7239 1.0688 0.2311 0.066 1.000 . Uiso c ? H108'c 0.8736 1.0627 0.1881 0.086 1.000 . Uiso c ? H108c 0.9845 0.8368 0.2317 0.081 1.000 . Uiso c ? H108a 1.0757 0.8672 0.1907 0.081 1.000 . Uiso c ? H108b 0.9760 0.8203 0.1606 0.081 1.000 . Uiso c ? H108'a 0.8312 0.9624 0.1587 0.086 1.000 . Uiso c ? H108'b 0.8427 0.9744 0.2300 0.086 1.000 . Uiso c ? H109'a 0.6247 0.8601 0.0616 0.057 1.000 . Uiso c ? H109'b 0.7001 0.9447 0.0904 0.057 1.000 . Uiso c ? H109b 0.8879 0.6031 0.0667 0.057 1.000 . Uiso c ? H109a 0.9693 0.6831 0.0948 0.057 1.000 . Uiso c ? H110c 0.9913 0.4906 0.0776 0.087 1.000 . Uiso c ? H110a 1.0411 0.5738 0.0362 0.087 1.000 . Uiso c ? H110'a 0.5942 1.0064 0.0232 0.087 1.000 . Uiso c ? H110'b 0.5809 1.0423 0.0902 0.087 1.000 . Uiso c ? H110'c 0.5053 0.9577 0.0615 0.087 1.000 . Uiso c ? H110b 1.0727 0.5711 0.1050 0.087 1.000 . Uiso c ? H111a 0.8240 0.4551 0.0785 0.063 1.000 . Uiso c ? H111b 0.7505 0.3915 0.1212 0.063 1.000 . Uiso c ? H111'a 0.4704 0.7984 0.0694 0.060 1.000 . Uiso c ? H111'b 0.4032 0.7269 0.1113 0.060 1.000 . Uiso c ? H112'a 0.5817 0.6940 0.0655 0.071 1.000 . Uiso c ? H112'b 0.5133 0.6222 0.1066 0.071 1.000 . Uiso c ? H112'c 0.4803 0.6423 0.0402 0.071 1.000 . Uiso c ? H112a 0.6658 0.4587 0.0467 0.072 1.000 . Uiso c ? H112b 0.7168 0.5612 0.0685 0.072 1.000 . Uiso c ? H112c 0.6433 0.4979 0.1114 0.072 1.000 . Uiso c ? H113'a 0.4175 0.6595 0.2648 0.059 1.000 . Uiso c ? H113'b 0.4110 0.6446 0.1935 0.059 1.000 . Uiso c ? H113b 0.6751 0.4139 0.2724 0.061 1.000 . Uiso c ? H113a 0.6629 0.4034 0.2011 0.061 1.000 . Uiso c ? H114'c 0.3007 0.7591 0.2597 0.084 1.000 . Uiso c ? H114c 0.6787 0.2548 0.2421 0.096 1.000 . Uiso c ? H114a 0.7671 0.2909 0.1999 0.096 1.000 . Uiso c ? H114b 0.7792 0.3014 0.2712 0.096 1.000 . Uiso c ? H114'a 0.2567 0.6593 0.2303 0.084 1.000 . Uiso c ? H114'b 0.2950 0.7459 0.1884 0.084 1.000 . Uiso c ? H115a 0.8664 0.5109 0.3719 0.072 1.000 . Uiso c ? H115b 0.7868 0.4302 0.3428 0.072 1.000 . Uiso c ? H115'a 0.5043 0.8553 0.3624 0.068 1.000 . Uiso c ? H115'b 0.4263 0.7732 0.3332 0.068 1.000 . Uiso c ? H116c 0.7163 0.5213 0.4130 0.087 1.000 . Uiso c ? H116a 0.7539 0.6132 0.3755 0.087 1.000 . Uiso c ? H116'a 0.5270 0.6648 0.3462 0.085 1.000 . Uiso c ? H116'b 0.5209 0.7166 0.4095 0.085 1.000 . Uiso c ? H116'c 0.6122 0.7458 0.3684 0.085 1.000 . Uiso c ? H116b 0.6743 0.5317 0.3473 0.087 1.000 . Uiso c ? H117'a 0.6544 0.9222 0.3549 0.073 1.000 . Uiso c ? H117'b 0.7238 0.9905 0.3124 0.073 1.000 . Uiso c ? H117b 0.9303 0.6596 0.3607 0.074 1.000 . Uiso c ? H117a 1.0004 0.7269 0.3180 0.074 1.000 . Uiso c ? H118'a 0.6355 1.0816 0.3736 0.119 1.000 . Uiso c ? H118'b 0.6073 1.0903 0.3046 0.119 1.000 . Uiso c ? H118'c 0.5380 1.0221 0.3473 0.119 1.000 . Uiso c ? H118a 1.0927 0.6482 0.3843 0.119 1.000 . Uiso c ? H118b 1.0369 0.5492 0.3594 0.119 1.000 . Uiso c ? H118c 1.1069 0.6163 0.3165 0.119 1.000 . Uiso c ? H207'a 0.2680 0.4757 0.1906 0.060 1.000 . Uiso c ? H207'b 0.1631 0.4424 0.1636 0.060 1.000 . Uiso c ? H207a -0.0666 0.2178 0.4263 0.085 1.000 . Uiso c ? H207b -0.1008 0.1102 0.4074 0.085 1.000 . Uiso c ? H208'b 0.3269 0.5092 0.0904 0.083 1.000 . Uiso c ? H208a -0.1486 0.2060 0.3319 0.109 1.000 . Uiso c ? H208b -0.0407 0.2565 0.3232 0.109 1.000 . Uiso c ? H208c -0.0739 0.1489 0.3042 0.109 1.000 . Uiso c ? H208'c 0.2216 0.4771 0.0639 0.083 1.000 . Uiso c ? H208'a 0.2474 0.5695 0.1051 0.083 1.000 . Uiso c ? H209'a 0.0849 0.3589 0.0904 0.062 1.000 . Uiso c ? H209'b 0.0478 0.2516 0.0719 0.062 1.000 . Uiso c ? H209a 0.0538 0.3374 0.4060 0.081 1.000 . Uiso c ? H209b 0.1612 0.3733 0.4280 0.081 1.000 . Uiso c ? H210b 0.0544 0.4131 0.5035 0.118 1.000 . Uiso c ? H210c 0.1145 0.3415 0.5309 0.118 1.000 . Uiso c ? H210'b -0.0094 0.2204 0.1713 0.077 1.000 . Uiso c ? H210'c -0.0571 0.3008 0.1430 0.077 1.000 . Uiso c ? H210'a 0.0287 0.3274 0.1903 0.077 1.000 . Uiso c ? H210a 0.0072 0.3051 0.5090 0.118 1.000 . Uiso c ? H211a 0.2666 0.3350 0.4901 0.086 1.000 . Uiso c ? H211b 0.3398 0.2647 0.4924 0.086 1.000 . Uiso c ? H211'a 0.0550 0.1098 0.0952 0.064 1.000 . Uiso c ? H211'b 0.1277 0.0391 0.0948 0.064 1.000 . Uiso c ? H212b 0.3961 0.3138 0.3956 0.119 1.000 . Uiso c ? H212c 0.3228 0.3839 0.3932 0.119 1.000 . Uiso c ? H212'a 0.1065 0.1628 -0.0029 0.091 1.000 . Uiso c ? H212'b 0.0713 0.0519 -0.0063 0.091 1.000 . Uiso c ? H212'c 0.1824 0.0953 -0.0033 0.091 1.000 . Uiso c ? H212a 0.4086 0.4018 0.4409 0.119 1.000 . Uiso c ? H213a 0.3533 0.0508 0.4123 0.080 1.000 . Uiso c ? H213b 0.3875 0.1581 0.4319 0.080 1.000 . Uiso c ? H213'b 0.3809 0.0674 0.0945 0.063 1.000 . Uiso c ? H213'a 0.2728 0.0302 0.0746 0.063 1.000 . Uiso c ? H214a 0.3138 0.0122 0.5148 0.116 1.000 . Uiso c ? H214b 0.3475 0.1195 0.5345 0.116 1.000 . Uiso c ? H214c 0.4235 0.0601 0.5114 0.116 1.000 . Uiso c ? H214'a 0.2365 -0.0212 0.1745 0.079 1.000 . Uiso c ? H214'b 0.3449 0.0155 0.1941 0.079 1.000 . Uiso c ? H214'c 0.3181 -0.0705 0.1476 0.079 1.000 . Uiso c ? H215a 0.1269 -0.1052 0.4089 0.080 1.000 . Uiso c ? H215b 0.2345 -0.0681 0.4301 0.080 1.000 . Uiso c ? H215'a 0.4621 0.1466 0.1683 0.062 1.000 . Uiso c ? H215'b 0.4945 0.2509 0.1942 0.062 1.000 . Uiso c ? H216'a 0.5351 0.3039 0.0943 0.087 1.000 . Uiso c ? H216c 0.2808 -0.0440 0.3281 0.100 1.000 . Uiso c ? H216b 0.2304 -0.1507 0.3361 0.100 1.000 . Uiso c ? H216'b 0.5042 0.1990 0.0691 0.087 1.000 . Uiso c ? H216a 0.1731 -0.0787 0.3063 0.100 1.000 . Uiso c ? H216'c 0.5951 0.2263 0.1125 0.087 1.000 . Uiso c ? H217'a 0.4157 0.4668 0.1711 0.061 1.000 . Uiso c ? H217a 0.0190 -0.0646 0.3475 0.074 1.000 . Uiso c ? H217'b 0.4877 0.3953 0.1725 0.061 1.000 . Uiso c ? H217b -0.0545 0.0054 0.3473 0.074 1.000 . Uiso c ? H218a -0.0968 -0.0362 0.4494 0.107 1.000 . Uiso c ? H218b -0.0239 -0.1069 0.4491 0.107 1.000 . Uiso c ? H218'a 0.3689 0.4250 0.2718 0.077 1.000 . Uiso c ? H218c -0.1169 -0.1278 0.4072 0.107 1.000 . Uiso c ? H218'b 0.4804 0.4658 0.2699 0.077 1.000 . Uiso c ? H218'c 0.4428 0.3554 0.2732 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) 0.0279(2) 0.0341(2) 0.0337(2) 0.0045(2) 0.0004(2) 0.0022(2) Ru(1') 0.0314(2) 0.0306(2) 0.0320(2) 0.0043(2) 0.0010(2) 0.0022(2) Ru(2) 0.0439(2) 0.0459(3) 0.0262(2) 0.0046(2) 0.0025(2) 0.0014(2) Ru(2') 0.0346(2) 0.0364(2) 0.0295(2) -0.0007(2) 0.0038(2) 0.0008(2) Cl(11) 0.0396(7) 0.0404(7) 0.0357(7) 0.0079(6) 0.0063(6) 0.0065(6) Cl(12) 0.0435(7) 0.0454(7) 0.0385(7) 0.0085(6) -0.0069(6) -0.0056(6) Cl(13) 0.0308(6) 0.0323(6) 0.0511(8) 0.0031(5) 0.0034(6) 0.0052(6) Cl(21) 0.0591(8) 0.0439(8) 0.0356(7) 0.0089(6) 0.0073(6) -0.0004(6) Cl(22) 0.0427(7) 0.0583(8) 0.0386(7) 0.0075(6) 0.0015(6) 0.0046(6) Cl(23) 0.0467(8) 0.0481(8) 0.0313(7) -0.0096(6) 0.0033(6) 0.0017(6) P(1) 0.058(1) 0.0531(9) 0.054(1) 0.0011(8) 0.0013(8) -0.0037(8) P(2) 0.113(2) 0.116(2) 0.120(2) 0.042(2) 0.036(2) 0.040(2) F(11) 0.174(5) 0.179(5) 0.071(3) -0.047(4) 0.004(3) 0.030(3) F(12) 0.124(4) 0.110(3) 0.112(3) -0.049(3) -0.020(3) 0.005(3) F(13) 0.160(4) 0.251(6) 0.061(3) -0.083(4) 0.020(3) 0.005(3) F(14) 0.090(3) 0.197(5) 0.111(3) -0.067(3) -0.044(3) 0.050(3) F(15) 0.228(6) 0.148(4) 0.186(5) 0.106(4) -0.071(4) -0.062(4) F(16) 0.250(6) 0.180(5) 0.362(9) 0.172(4) -0.082(6) -0.080(5) F(21) 0.421(7) 0.408(6) 0.538(9) 0.352(5) 0.399(6) 0.389(6) F(22) 0.259(8) 0.282(9) 0.36(1) -0.141(7) 0.079(8) -0.041(8) F(23) 0.342(8) 0.277(7) 0.32(1) 0.225(6) 0.125(7) 0.106(7) F(24) 0.225(8) 0.34(1) 0.35(1) -0.138(7) -0.022(8) 0.055(9) F(25) 0.330(9) 0.37(1) 0.124(5) 0.073(8) 0.016(6) 0.083(6) F(26) 0.47(1) 0.260(8) 0.119(5) 0.042(8) 0.077(7) 0.043(5) C(101) 0.030(3) 0.048(3) 0.043(3) 0.009(2) -0.003(2) 0.002(3) C(101') 0.045(3) 0.032(3) 0.044(3) 0.010(2) 0.004(3) 0.006(2) C(102) 0.035(3) 0.040(3) 0.041(3) 0.012(2) 0.005(2) 0.000(2) C(102') 0.040(3) 0.038(3) 0.036(3) 0.014(2) -0.001(2) 0.008(2) C(103) 0.034(3) 0.032(3) 0.054(3) 0.011(2) 0.001(2) -0.001(2) C(103') 0.031(3) 0.036(3) 0.049(3) 0.012(2) -0.004(2) 0.004(2) C(104) 0.037(3) 0.038(3) 0.052(3) 0.013(2) 0.000(3) 0.010(3) C(104') 0.033(3) 0.043(3) 0.042(3) 0.017(2) 0.008(2) 0.004(2) C(105) 0.038(3) 0.049(3) 0.046(3) 0.015(2) 0.003(3) 0.011(3) C(105') 0.046(3) 0.041(3) 0.040(3) 0.018(2) 0.008(3) 0.006(2) C(106) 0.032(3) 0.056(3) 0.046(3) 0.014(2) -0.004(2) -0.003(3) C(106') 0.052(3) 0.039(3) 0.043(3) 0.015(3) 0.004(3) 0.001(2) C(107) 0.041(3) 0.064(4) 0.045(3) -0.004(3) 0.004(3) -0.001(3) C(107') 0.070(4) 0.034(3) 0.057(4) -0.003(3) 0.004(3) 0.004(3) C(108) 0.049(4) 0.053(4) 0.089(5) -0.018(3) 0.006(3) -0.004(3) C(108') 0.060(4) 0.053(4) 0.092(5) -0.019(3) -0.002(4) 0.010(3) C(109) 0.047(3) 0.047(3) 0.048(3) 0.004(3) 0.011(3) -0.002(3) C(109') 0.045(3) 0.054(3) 0.042(3) 0.004(3) -0.002(3) 0.012(3) C(110) 0.070(4) 0.070(4) 0.078(5) 0.014(3) 0.033(3) -0.006(3) C(110') 0.076(4) 0.077(4) 0.065(4) 0.012(4) -0.003(3) 0.037(3) C(111) 0.056(4) 0.040(3) 0.059(4) 0.005(3) 0.003(3) -0.009(3) C(111') 0.039(3) 0.061(4) 0.046(3) 0.002(3) -0.009(3) 0.005(3) C(112) 0.062(4) 0.063(4) 0.051(4) 0.002(3) -0.010(3) -0.007(3) C(112') 0.049(3) 0.076(4) 0.050(4) 0.006(3) -0.012(3) -0.014(3) C(113) 0.047(3) 0.042(3) 0.064(4) 0.007(3) 0.003(3) 0.013(3) C(113') 0.036(3) 0.053(3) 0.059(4) 0.007(3) 0.009(3) 0.005(3) C(114) 0.078(5) 0.046(4) 0.119(6) 0.016(3) -0.002(4) 0.024(4) C(114') 0.043(3) 0.072(4) 0.094(5) 0.010(3) 0.014(3) -0.003(4) C(115) 0.060(4) 0.070(4) 0.050(4) 0.010(3) 0.001(3) 0.020(3) C(115') 0.065(4) 0.054(4) 0.052(4) 0.015(3) 0.021(3) 0.002(3) C(116) 0.079(4) 0.093(5) 0.046(4) 0.016(4) 0.015(3) 0.017(3) C(116') 0.082(4) 0.087(5) 0.046(4) 0.020(4) 0.020(3) 0.017(3) C(117) 0.048(3) 0.088(5) 0.047(4) 0.008(3) -0.008(3) 0.001(3) C(117') 0.083(4) 0.048(4) 0.046(4) 0.001(3) 0.003(3) -0.007(3) C(118) 0.060(4) 0.175(7) 0.065(5) 0.031(5) -0.022(4) 0.007(5) C(118') 0.168(7) 0.055(4) 0.079(5) 0.031(4) 0.017(5) -0.021(4) C(201) 0.052(3) 0.072(4) 0.025(3) 0.011(3) 0.010(2) 0.007(3) C(201') 0.041(3) 0.043(3) 0.029(3) 0.002(2) 0.007(2) 0.007(2) C(202) 0.076(4) 0.055(4) 0.024(3) 0.019(3) 0.012(3) 0.000(3) C(202') 0.040(3) 0.052(3) 0.026(3) 0.004(2) 0.003(2) 0.005(2) C(203) 0.066(4) 0.056(4) 0.027(3) 0.004(3) -0.001(3) 0.000(3) C(203') 0.045(3) 0.050(3) 0.024(3) -0.005(3) 0.008(2) 0.001(2) C(204) 0.058(4) 0.067(4) 0.027(3) 0.012(3) -0.002(3) 0.010(3) C(204') 0.044(3) 0.045(3) 0.035(3) 0.002(3) 0.011(2) 0.004(2) C(205) 0.068(4) 0.054(3) 0.024(3) 0.013(3) 0.006(3) 0.008(2) C(205') 0.037(3) 0.046(3) 0.032(3) 0.005(2) 0.010(2) 0.005(2) C(206) 0.060(4) 0.057(4) 0.026(3) 0.003(3) 0.011(3) 0.011(3) C(206') 0.038(3) 0.035(3) 0.034(3) -0.003(2) 0.005(2) 0.004(2) C(207) 0.055(4) 0.104(5) 0.055(4) 0.020(4) 0.008(3) 0.006(4) C(207') 0.045(3) 0.046(3) 0.056(4) 0.006(3) -0.001(3) 0.006(3) C(208) 0.063(4) 0.144(6) 0.074(5) 0.038(4) -0.003(4) 0.022(5) C(208') 0.067(4) 0.052(4) 0.085(5) -0.001(3) 0.001(4) 0.023(3) C(209) 0.095(5) 0.069(4) 0.042(4) 0.024(4) 0.008(3) -0.007(3) C(209') 0.046(3) 0.059(4) 0.048(3) 0.003(3) -0.003(3) 0.004(3) C(210) 0.144(7) 0.100(5) 0.060(5) 0.044(5) 0.017(4) -0.019(4) C(210') 0.038(3) 0.090(5) 0.065(4) 0.013(3) 0.003(3) 0.011(3) C(211) 0.086(5) 0.074(4) 0.048(4) 0.002(4) -0.014(3) -0.008(3) C(211') 0.054(4) 0.056(4) 0.043(3) -0.008(3) 0.002(3) -0.006(3) C(212) 0.103(6) 0.098(6) 0.075(5) -0.031(5) -0.007(4) -0.012(4) C(212') 0.082(5) 0.088(5) 0.048(4) -0.005(4) -0.005(3) -0.018(3) C(213) 0.068(4) 0.090(5) 0.045(4) 0.023(4) -0.005(3) 0.006(3) C(213') 0.058(4) 0.048(3) 0.048(3) 0.004(3) 0.010(3) -0.009(3) C(214) 0.104(6) 0.124(6) 0.065(5) 0.028(5) -0.025(4) 0.013(4) C(214') 0.089(5) 0.039(3) 0.071(4) 0.013(3) 0.008(4) 0.000(3) C(215) 0.093(5) 0.057(4) 0.050(4) 0.016(3) 0.002(3) 0.008(3) C(215') 0.041(3) 0.050(3) 0.061(4) 0.004(3) 0.007(3) -0.004(3) C(216) 0.124(6) 0.065(4) 0.068(5) 0.034(4) 0.010(4) -0.002(4) C(216') 0.052(4) 0.069(4) 0.095(5) 0.003(3) 0.031(3) -0.003(4) C(217) 0.064(4) 0.070(4) 0.042(3) -0.011(3) 0.002(3) 0.012(3) C(217') 0.040(3) 0.044(3) 0.064(4) -0.005(3) 0.007(3) 0.004(3) C(218) 0.096(5) 0.092(5) 0.061(4) -0.034(4) 0.012(4) 0.014(4) C(218') 0.061(4) 0.061(4) 0.057(4) -0.019(3) -0.005(3) -0.005(3) #--------------------------------------------------------------------------- #-- _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) + 0.0000|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 10182 _refine_ls_number_parameters 865 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0370 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0300 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.99 _refine_ls_shift/su_max 0.09 _refine_ls_shift/su_mean 0.003 _refine_diff_density_min -1.13 _refine_diff_density_max 1.03 #--------------------------------------------------------------------------- #-- _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(11) 2.445(1) . . yes Ru(1) Cl(12) 2.461(1) . . yes Ru(1) Cl(13) 2.431(1) . . yes Ru(1) C(101) 2.190(4) . . yes Ru(1) C(102) 2.173(4) . . yes Ru(1) C(103) 2.184(5) . . yes Ru(1) C(104) 2.167(5) . . yes Ru(1) C(105) 2.189(5) . . yes Ru(1) C(106) 2.169(5) . . yes Ru(1') Cl(11) 2.447(1) . . yes Ru(1') Cl(12) 2.456(1) . . yes Ru(1') Cl(13) 2.430(1) . . yes Ru(1') C(101') 2.191(4) . . yes Ru(1') C(102') 2.165(4) . . yes Ru(1') C(103') 2.187(4) . . yes Ru(1') C(104') 2.163(4) . . yes Ru(1') C(105') 2.187(5) . . yes Ru(1') C(106') 2.168(5) . . yes Ru(2) Cl(21) 2.443(1) . . yes Ru(2) Cl(22) 2.440(1) . . yes Ru(2) Cl(23) 2.458(1) . . yes Ru(2) C(201) 2.199(5) . . yes Ru(2) C(202) 2.164(5) . . yes Ru(2) C(203) 2.198(5) . . yes Ru(2) C(204) 2.173(5) . . yes Ru(2) C(205) 2.191(5) . . yes Ru(2) C(206) 2.176(5) . . yes Ru(2') Cl(21) 2.440(1) . . yes Ru(2') Cl(22) 2.442(1) . . yes Ru(2') Cl(23) 2.457(1) . . yes Ru(2') C(201') 2.173(4) . . yes Ru(2') C(202') 2.205(5) . . yes Ru(2') C(203') 2.181(4) . . yes Ru(2') C(204') 2.203(5) . . yes Ru(2') C(205') 2.173(4) . . yes Ru(2') C(206') 2.182(4) . . yes P(1) F(11) 1.542(4) . . yes P(1) F(12) 1.564(4) . . yes P(1) F(13) 1.523(4) . . yes P(1) F(14) 1.540(4) . . yes P(1) F(15) 1.525(5) . . yes P(1) F(16) 1.448(5) . . yes P(2) F(21) 1.419(6) . . yes P(2) F(22) 1.429(6) . . yes P(2) F(23) 1.415(6) . . yes P(2) F(24) 1.458(7) . . yes P(2) F(25) 1.476(6) . . yes P(2) F(26) 1.455(6) . . yes C(101) C(102) 1.434(6) . . yes C(101) C(106) 1.418(6) . . yes C(101) C(107) 1.524(6) . . yes C(101') C(102') 1.427(6) . . yes C(101') C(106') 1.424(6) . . yes C(101') C(107') 1.534(6) . . yes C(102) C(103) 1.418(6) . . yes C(102) C(109) 1.510(6) . . yes C(102') C(103') 1.431(6) . . yes C(102') C(109') 1.503(6) . . yes C(103) C(104) 1.432(6) . . yes C(103) C(111) 1.536(6) . . yes C(103') C(104') 1.433(6) . . yes C(103') C(111') 1.518(6) . . yes C(104) C(105) 1.420(6) . . yes C(104) C(113) 1.513(6) . . yes C(104') C(105') 1.413(6) . . yes C(104') C(113') 1.516(6) . . yes C(105) C(106) 1.426(6) . . yes C(105) C(115) 1.538(7) . . yes C(105') C(106') 1.422(6) . . yes C(105') C(115') 1.533(7) . . yes C(106) C(117) 1.523(7) . . yes C(106') C(117') 1.531(7) . . yes C(107) C(108) 1.525(7) . . yes C(107) H107a 0.95 . . no C(107) H107b 0.95 . . no C(107') C(108') 1.519(7) . . yes C(107') H107'a 0.950(5) . . yes C(107') H107'b 0.951(5) . . yes C(108) H108c 0.95 . . no C(108) H108a 0.95 . . no C(108) H108b 0.95 . . no C(108') H108'c 0.951(5) . . yes C(108') H108'a 0.951(6) . . yes C(108') H108'b 0.950(6) . . yes C(109) C(110) 1.532(7) . . yes C(109) H109b 0.95 . . no C(109) H109a 0.95 . . no C(109') C(110') 1.537(7) . . yes C(109') H109'a 0.951(5) . . yes C(109') H109'b 0.951(5) . . yes C(110) H110c 0.95 . . no C(110) H110a 0.95 . . no C(110) H110b 0.95 . . no C(110') H110'a 0.951(5) . . yes C(110') H110'b 0.951(6) . . yes C(110') H110'c 0.951(6) . . yes C(111) C(112) 1.523(7) . . yes C(111) H111a 0.95 . . no C(111) H111b 0.95 . . no C(111') C(112') 1.535(7) . . yes C(111') H111'a 0.950(5) . . yes C(111') H111'b 0.951(5) . . yes C(112) H112a 0.95 . . no C(112) H112b 0.95 . . no C(112) H112c 0.95 . . no C(112') H112'a 0.951(5) . . yes C(112') H112'b 0.950(6) . . yes C(112') H112'c 0.951(5) . . yes C(113) C(114) 1.541(7) . . yes C(113) H113b 0.95 . . no C(113) H113a 0.95 . . no C(113') C(114') 1.543(7) . . yes C(113') H113'a 0.950(5) . . yes C(113') H113'b 0.951(5) . . yes C(114) H114c 0.95 . . no C(114) H114a 0.95 . . no C(114) H114b 0.95 . . no C(114') H114'c 0.951(6) . . yes C(114') H114'a 0.951(5) . . yes C(114') H114'b 0.950(6) . . yes C(115) C(116) 1.525(7) . . yes C(115) H115a 0.95 . . no C(115) H115b 0.95 . . no C(115') C(116') 1.525(7) . . yes C(115') H115'a 0.951(5) . . yes C(115') H115'b 0.951(5) . . yes C(116) H116c 0.95 . . no C(116) H116a 0.95 . . no C(116) H116b 0.95 . . no C(116') H116'a 0.951(6) . . yes C(116') H116'b 0.950(5) . . yes C(116') H116'c 0.951(6) . . yes C(117) C(118) 1.540(8) . . yes C(117) H117b 0.95 . . no C(117) H117a 0.95 . . no C(117') C(118') 1.538(8) . . yes C(117') H117'a 0.950(5) . . yes C(117') H117'b 0.951(6) . . yes C(118) H118a 0.95 . . no C(118) H118b 0.95 . . no C(118) H118c 0.95 . . no C(118') H118'a 0.951(6) . . yes C(118') H118'b 0.950(7) . . yes C(118') H118'c 0.951(7) . . yes C(201) C(202) 1.424(7) . . yes C(201) C(206) 1.424(7) . . yes C(201) C(207) 1.509(7) . . yes C(201') C(202') 1.436(6) . . yes C(201') C(206') 1.416(6) . . yes C(201') C(207') 1.514(6) . . yes C(202) C(203) 1.436(7) . . yes C(202) C(209) 1.512(7) . . yes C(202') C(203') 1.429(6) . . yes C(202') C(209') 1.508(7) . . yes C(203) C(204) 1.428(7) . . yes C(203) C(211) 1.513(7) . . yes C(203') C(204') 1.429(6) . . yes C(203') C(211') 1.518(6) . . yes C(204) C(205) 1.429(7) . . yes C(204) C(213) 1.517(7) . . yes C(204') C(205') 1.422(6) . . yes C(204') C(213') 1.525(7) . . yes C(205) C(206) 1.420(7) . . yes C(205) C(215) 1.520(7) . . yes C(205') C(206') 1.432(6) . . yes C(205') C(215') 1.510(6) . . yes C(206) C(217) 1.508(7) . . yes C(206') C(217') 1.537(6) . . yes C(207) C(208) 1.529(8) . . yes C(207) H207a 0.95 . . no C(207) H207b 0.95 . . no C(207') C(208') 1.531(7) . . yes C(207') H207'a 0.951(5) . . yes C(207') H207'b 0.951(5) . . yes C(208) H208a 0.95 . . no C(208) H208b 0.95 . . no C(208) H208c 0.95 . . no C(208') H208'b 0.951(6) . . yes C(208') H208'c 0.951(6) . . yes C(208') H208'a 0.950(6) . . yes C(209) C(210) 1.549(7) . . yes C(209) H209a 0.95 . . no C(209) H209b 0.95 . . no C(209') C(210') 1.531(7) . . yes C(209') H209'a 0.951(5) . . yes C(209') H209'b 0.951(5) . . yes C(210) H210b 0.95 . . no C(210) H210c 0.95 . . no C(210) H210a 0.95 . . no C(210') H210'b 0.951(6) . . yes C(210') H210'c 0.951(5) . . yes C(210') H210'a 0.951(6) . . yes C(211) C(212) 1.524(8) . . yes C(211) H211a 0.95 . . no C(211) H211b 0.95 . . no C(211') C(212') 1.537(7) . . yes C(211') H211'a 0.951(5) . . yes C(211') H211'b 0.950(5) . . yes C(212) H212b 0.95 . . no C(212) H212c 0.95 . . no C(212) H212a 0.95 . . no C(212') H212'a 0.950(6) . . yes C(212') H212'b 0.951(5) . . yes C(212') H212'c 0.951(6) . . yes C(213) C(214) 1.531(7) . . yes C(213) H213a 0.95 . . no C(213) H213b 0.95 . . no C(213') C(214') 1.525(7) . . yes C(213') H213'b 0.951(5) . . yes C(213') H213'a 0.951(5) . . yes C(214) H214a 0.95 . . no C(214) H214b 0.95 . . no C(214) H214c 0.95 . . no C(214') H214'a 0.951(6) . . yes C(214') H214'b 0.951(6) . . yes C(214') H214'c 0.950(5) . . yes C(215) C(216) 1.532(8) . . yes C(215) H215a 0.95 . . no C(215) H215b 0.95 . . no C(215') C(216') 1.521(7) . . yes C(215') H215'a 0.951(5) . . yes C(215') H215'b 0.951(5) . . yes C(216) H216c 0.95 . . no C(216) H216b 0.95 . . no C(216) H216a 0.95 . . no C(216') H216'a 0.951(6) . . yes C(216') H216'b 0.951(6) . . yes C(216') H216'c 0.951(6) . . yes C(217) C(218) 1.537(7) . . yes C(217) H217a 0.95 . . no C(217) H217b 0.95 . . no C(217') C(218') 1.532(7) . . yes C(217') H217'a 0.950(5) . . yes C(217') H217'b 0.951(5) . . yes C(218) H218a 0.95 . . no C(218) H218b 0.95 . . no C(218) H218c 0.95 . . no C(218') H218'a 0.95 . . no C(218') H218'b 0.95 . . no C(218') H218'c 0.95 . . 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(11) Ru(1) Cl(12) 79.11(4) . . . yes Cl(11) Ru(1) Cl(13) 79.47(4) . . . yes Cl(11) Ru(1) C(101) 105.2(1) . . . yes Cl(11) Ru(1) C(102) 91.8(1) . . . yes Cl(11) Ru(1) C(103) 105.7(1) . . . yes Cl(11) Ru(1) C(104) 138.9(1) . . . yes Cl(11) Ru(1) C(105) 173.0(1) . . . yes Cl(11) Ru(1) C(106) 138.5(1) . . . yes Cl(12) Ru(1) Cl(13) 79.52(4) . . . yes Cl(12) Ru(1) C(101) 106.3(1) . . . yes Cl(12) Ru(1) C(102) 139.8(1) . . . yes Cl(12) Ru(1) C(103) 174.0(1) . . . yes Cl(12) Ru(1) C(104) 138.5(1) . . . yes Cl(12) Ru(1) C(105) 106.1(1) . . . yes Cl(12) Ru(1) C(106) 92.7(1) . . . yes Cl(13) Ru(1) C(101) 173.0(1) . . . yes Cl(13) Ru(1) C(102) 137.7(1) . . . yes Cl(13) Ru(1) C(103) 104.7(1) . . . yes Cl(13) Ru(1) C(104) 90.7(1) . . . yes Cl(13) Ru(1) C(105) 105.8(1) . . . yes Cl(13) Ru(1) C(106) 139.5(1) . . . yes C(101) Ru(1) C(102) 38.4(2) . . . yes C(101) Ru(1) C(103) 69.3(2) . . . yes C(101) Ru(1) C(104) 82.3(2) . . . yes C(101) Ru(1) C(105) 69.1(2) . . . yes C(101) Ru(1) C(106) 38.0(2) . . . yes C(102) Ru(1) C(103) 38.0(2) . . . yes C(102) Ru(1) C(104) 69.1(2) . . . yes C(102) Ru(1) C(105) 81.2(2) . . . yes C(102) Ru(1) C(106) 68.5(2) . . . yes C(103) Ru(1) C(104) 38.4(2) . . . yes C(103) Ru(1) C(105) 68.8(2) . . . yes C(103) Ru(1) C(106) 81.4(2) . . . yes C(104) Ru(1) C(105) 38.0(2) . . . yes C(104) Ru(1) C(106) 69.0(2) . . . yes C(105) Ru(1) C(106) 38.2(2) . . . yes Cl(11) Ru(1') Cl(12) 79.14(4) . . . yes Cl(11) Ru(1') Cl(13) 79.43(4) . . . yes Cl(11) Ru(1') C(101') 105.6(1) . . . yes Cl(11) Ru(1') C(102') 91.2(1) . . . yes Cl(11) Ru(1') C(103') 104.9(1) . . . yes Cl(11) Ru(1') C(104') 138.2(1) . . . yes Cl(11) Ru(1') C(105') 172.8(1) . . . yes Cl(11) Ru(1') C(106') 139.1(1) . . . yes Cl(12) Ru(1') Cl(13) 79.63(4) . . . yes Cl(12) Ru(1') C(101') 106.7(1) . . . yes Cl(12) Ru(1') C(102') 139.5(1) . . . yes Cl(12) Ru(1') C(103') 174.9(1) . . . yes Cl(12) Ru(1') C(104') 139.0(1) . . . yes Cl(12) Ru(1') C(105') 106.8(1) . . . yes Cl(12) Ru(1') C(106') 93.2(1) . . . yes Cl(13) Ru(1') C(101') 172.5(1) . . . yes Cl(13) Ru(1') C(102') 137.5(1) . . . yes Cl(13) Ru(1') C(103') 104.1(1) . . . yes Cl(13) Ru(1') C(104') 90.4(1) . . . yes Cl(13) Ru(1') C(105') 105.5(1) . . . yes Cl(13) Ru(1') C(106') 139.1(1) . . . yes C(101') Ru(1') C(102') 38.2(2) . . . yes C(101') Ru(1') C(103') 69.4(2) . . . yes C(101') Ru(1') C(104') 82.1(2) . . . yes C(101') Ru(1') C(105') 69.1(2) . . . yes C(101') Ru(1') C(106') 38.1(2) . . . yes C(102') Ru(1') C(103') 38.4(2) . . . yes C(102') Ru(1') C(104') 69.3(2) . . . yes C(102') Ru(1') C(105') 81.6(2) . . . yes C(102') Ru(1') C(106') 68.8(2) . . . yes C(103') Ru(1') C(104') 38.5(2) . . . yes C(103') Ru(1') C(105') 68.9(2) . . . yes C(103') Ru(1') C(106') 81.7(2) . . . yes C(104') Ru(1') C(105') 37.9(2) . . . yes C(104') Ru(1') C(106') 68.8(2) . . . yes C(105') Ru(1') C(106') 38.1(2) . . . yes Cl(21) Ru(2) Cl(22) 80.22(4) . . . yes Cl(21) Ru(2) Cl(23) 78.94(4) . . . yes Cl(21) Ru(2) C(201) 105.6(1) . . . yes Cl(21) Ru(2) C(202) 91.2(1) . . . yes Cl(21) Ru(2) C(203) 104.8(1) . . . yes Cl(21) Ru(2) C(204) 138.2(1) . . . yes Cl(21) Ru(2) C(205) 172.6(1) . . . yes Cl(21) Ru(2) C(206) 138.8(2) . . . yes Cl(22) Ru(2) Cl(23) 79.08(4) . . . yes Cl(22) Ru(2) C(201) 172.7(1) . . . yes Cl(22) Ru(2) C(202) 138.9(2) . . . yes Cl(22) Ru(2) C(203) 105.2(1) . . . yes Cl(22) Ru(2) C(204) 91.2(1) . . . yes Cl(22) Ru(2) C(205) 105.2(1) . . . yes Cl(22) Ru(2) C(206) 138.2(2) . . . yes Cl(23) Ru(2) C(201) 106.2(1) . . . yes Cl(23) Ru(2) C(202) 138.8(2) . . . yes Cl(23) Ru(2) C(203) 174.6(1) . . . yes Cl(23) Ru(2) C(204) 139.8(2) . . . yes Cl(23) Ru(2) C(205) 106.8(1) . . . yes Cl(23) Ru(2) C(206) 92.8(1) . . . yes C(201) Ru(2) C(202) 38.1(2) . . . yes C(201) Ru(2) C(203) 69.2(2) . . . yes C(201) Ru(2) C(204) 81.5(2) . . . yes C(201) Ru(2) C(205) 68.7(2) . . . yes C(201) Ru(2) C(206) 38.0(2) . . . yes C(202) Ru(2) C(203) 38.4(2) . . . yes C(202) Ru(2) C(204) 68.9(2) . . . yes C(202) Ru(2) C(205) 81.5(2) . . . yes C(202) Ru(2) C(206) 68.8(2) . . . yes C(203) Ru(2) C(204) 38.1(2) . . . yes C(203) Ru(2) C(205) 69.1(2) . . . yes C(203) Ru(2) C(206) 81.8(2) . . . yes C(204) Ru(2) C(205) 38.2(2) . . . yes C(204) Ru(2) C(206) 68.8(2) . . . yes C(205) Ru(2) C(206) 38.0(2) . . . yes Cl(21) Ru(2') Cl(22) 80.26(5) . . . yes Cl(21) Ru(2') Cl(23) 79.03(4) . . . yes Cl(21) Ru(2') C(201') 91.3(1) . . . yes Cl(21) Ru(2') C(202') 105.1(1) . . . yes Cl(21) Ru(2') C(203') 138.4(1) . . . yes Cl(21) Ru(2') C(204') 172.6(1) . . . yes Cl(21) Ru(2') C(205') 138.8(1) . . . yes Cl(21) Ru(2') C(206') 105.2(1) . . . yes Cl(22) Ru(2') Cl(23) 79.07(4) . . . yes Cl(22) Ru(2') C(201') 137.8(1) . . . yes Cl(22) Ru(2') C(202') 172.4(1) . . . yes Cl(22) Ru(2') C(203') 138.8(1) . . . yes Cl(22) Ru(2') C(204') 105.4(1) . . . yes Cl(22) Ru(2') C(205') 90.7(1) . . . yes Cl(22) Ru(2') C(206') 104.6(1) . . . yes Cl(23) Ru(2') C(201') 140.1(1) . . . yes Cl(23) Ru(2') C(202') 107.0(1) . . . yes Cl(23) Ru(2') C(203') 93.2(1) . . . yes Cl(23) Ru(2') C(204') 106.6(1) . . . yes Cl(23) Ru(2') C(205') 138.8(1) . . . yes Cl(23) Ru(2') C(206') 174.7(1) . . . yes C(201') Ru(2') C(202') 38.3(2) . . . yes C(201') Ru(2') C(203') 68.7(2) . . . yes C(201') Ru(2') C(204') 81.2(2) . . . yes C(201') Ru(2') C(205') 68.8(2) . . . yes C(201') Ru(2') C(206') 38.0(2) . . . yes C(202') Ru(2') C(203') 38.0(2) . . . yes C(202') Ru(2') C(204') 68.8(2) . . . yes C(202') Ru(2') C(205') 81.7(2) . . . yes C(202') Ru(2') C(206') 69.1(2) . . . yes C(203') Ru(2') C(204') 38.0(2) . . . yes C(203') Ru(2') C(205') 68.8(2) . . . yes C(203') Ru(2') C(206') 81.6(2) . . . yes C(204') Ru(2') C(205') 37.9(2) . . . yes C(204') Ru(2') C(206') 68.9(2) . . . yes C(205') Ru(2') C(206') 38.4(2) . . . yes Ru(1) Cl(11) Ru(1') 84.91(4) . . . yes Ru(1) Cl(12) Ru(1') 84.38(4) . . . yes Ru(1) Cl(13) Ru(1') 85.60(4) . . . yes Ru(2) Cl(21) Ru(2') 85.12(4) . . . yes Ru(2) Cl(22) Ru(2') 85.14(4) . . . yes Ru(2) Cl(23) Ru(2') 84.42(4) . . . yes F(11) P(1) F(12) 92.4(2) . . . yes F(11) P(1) F(13) 173.6(3) . . . yes F(11) P(1) F(14) 88.0(2) . . . yes F(11) P(1) F(15) 87.2(3) . . . yes F(11) P(1) F(16) 91.0(4) . . . yes F(12) P(1) F(13) 87.5(2) . . . yes F(12) P(1) F(14) 177.9(3) . . . yes F(12) P(1) F(15) 87.9(3) . . . yes F(12) P(1) F(16) 89.8(3) . . . yes F(13) P(1) F(14) 91.9(2) . . . yes F(13) P(1) F(15) 86.4(3) . . . yes F(13) P(1) F(16) 95.4(4) . . . yes F(14) P(1) F(15) 90.1(3) . . . yes F(14) P(1) F(16) 92.2(3) . . . yes F(15) P(1) F(16) 177.1(4) . . . yes F(21) P(2) F(22) 91.2(5) . . . yes F(21) P(2) F(23) 176.8(6) . . . yes F(21) P(2) F(24) 89.8(5) . . . yes F(21) P(2) F(25) 89.6(5) . . . yes F(21) P(2) F(26) 91.0(5) . . . yes F(22) P(2) F(23) 90.8(5) . . . yes F(22) P(2) F(24) 178.8(6) . . . yes F(22) P(2) F(25) 83.9(4) . . . yes F(22) P(2) F(26) 98.1(5) . . . yes F(23) P(2) F(24) 88.2(5) . . . yes F(23) P(2) F(25) 88.1(5) . . . yes F(23) P(2) F(26) 91.2(5) . . . yes F(24) P(2) F(25) 95.4(5) . . . yes F(24) P(2) F(26) 82.6(4) . . . yes F(25) P(2) F(26) 177.9(5) . . . yes Ru(1) C(101) C(102) 70.2(3) . . . yes Ru(1) C(101) C(106) 70.2(3) . . . yes Ru(1) C(101) C(107) 131.4(3) . . . yes C(102) C(101) C(106) 117.9(4) . . . yes C(102) C(101) C(107) 120.6(4) . . . yes C(106) C(101) C(107) 121.5(4) . . . yes Ru(1') C(101') C(102') 69.9(3) . . . yes Ru(1') C(101') C(106') 70.1(3) . . . yes Ru(1') C(101') C(107') 131.6(3) . . . yes C(102') C(101') C(106') 118.4(4) . . . yes C(102') C(101') C(107') 120.8(4) . . . yes C(106') C(101') C(107') 120.8(4) . . . yes Ru(1) C(102) C(101) 71.5(3) . . . yes Ru(1) C(102) C(103) 71.5(3) . . . yes Ru(1) C(102) C(109) 131.6(3) . . . yes C(101) C(102) C(103) 121.4(4) . . . yes C(101) C(102) C(109) 119.2(4) . . . yes C(103) C(102) C(109) 119.3(4) . . . yes Ru(1') C(102') C(101') 71.8(3) . . . yes Ru(1') C(102') C(103') 71.6(3) . . . yes Ru(1') C(102') C(109') 130.1(3) . . . yes C(101') C(102') C(103') 121.3(4) . . . yes C(101') C(102') C(109') 119.3(4) . . . yes C(103') C(102') C(109') 119.5(4) . . . yes Ru(1) C(103) C(102) 70.6(3) . . . yes Ru(1) C(103) C(104) 70.1(3) . . . yes Ru(1) C(103) C(111) 131.8(3) . . . yes C(102) C(103) C(104) 119.4(4) . . . yes C(102) C(103) C(111) 120.4(4) . . . yes C(104) C(103) C(111) 120.2(4) . . . yes Ru(1') C(103') C(102') 70.0(3) . . . yes Ru(1') C(103') C(104') 69.9(3) . . . yes Ru(1') C(103') C(111') 132.6(3) . . . yes C(102') C(103') C(104') 118.6(4) . . . yes C(102') C(103') C(111') 120.1(4) . . . yes C(104') C(103') C(111') 121.3(4) . . . yes Ru(1) C(104) C(103) 71.4(3) . . . yes Ru(1) C(104) C(105) 71.8(3) . . . yes Ru(1) C(104) C(113) 128.9(3) . . . yes C(103) C(104) C(105) 120.1(4) . . . yes C(103) C(104) C(113) 119.5(4) . . . yes C(105) C(104) C(113) 120.4(4) . . . yes Ru(1') C(104') C(103') 71.7(3) . . . yes Ru(1') C(104') C(105') 72.0(3) . . . yes Ru(1') C(104') C(113') 128.8(3) . . . yes C(103') C(104') C(105') 120.9(4) . . . yes C(103') C(104') C(113') 119.0(4) . . . yes C(105') C(104') C(113') 120.2(4) . . . yes Ru(1) C(105) C(104) 70.1(3) . . . yes Ru(1) C(105) C(106) 70.1(3) . . . yes Ru(1) C(105) C(115) 131.6(4) . . . yes C(104) C(105) C(106) 119.4(4) . . . yes C(104) C(105) C(115) 119.4(4) . . . yes C(106) C(105) C(115) 121.2(5) . . . yes Ru(1') C(105') C(104') 70.1(3) . . . yes Ru(1') C(105') C(106') 70.2(3) . . . yes Ru(1') C(105') C(115') 131.2(3) . . . yes C(104') C(105') C(106') 119.5(4) . . . yes C(104') C(105') C(115') 119.9(4) . . . yes C(106') C(105') C(115') 120.6(4) . . . yes Ru(1) C(106) C(101) 71.8(3) . . . yes Ru(1) C(106) C(105) 71.7(3) . . . yes Ru(1) C(106) C(117) 130.2(4) . . . yes C(101) C(106) C(105) 121.7(5) . . . yes C(101) C(106) C(117) 119.1(4) . . . yes C(105) C(106) C(117) 119.2(5) . . . yes Ru(1') C(106') C(101') 71.8(3) . . . yes Ru(1') C(106') C(105') 71.7(3) . . . yes Ru(1') C(106') C(117') 130.5(4) . . . yes C(101') C(106') C(105') 121.4(5) . . . yes C(101') C(106') C(117') 118.9(4) . . . yes C(105') C(106') C(117') 119.7(4) . . . yes C(101) C(107) C(108) 115.9(4) . . . yes C(101) C(107) H107a 107.9 . . . no C(101) C(107) H107b 107.8 . . . no C(108) C(107) H107a 107.8 . . . no C(108) C(107) H107b 107.8 . . . no H107a C(107) H107b 109.5 . . . no C(101') C(107') C(108') 115.9(4) . . . yes C(101') C(107') H107'a 107.8(5) . . . yes C(101') C(107') H107'b 107.9(5) . . . yes C(108') C(107') H107'a 107.8(5) . . . yes C(108') C(107') H107'b 107.8(5) . . . yes H107'a C(107') H107'b 109.5(5) . . . yes C(107) C(108) H108c 109.5 . . . no C(107) C(108) H108a 109.5 . . . no C(107) C(108) H108b 109.4 . . . no H108c C(108) H108a 109.5 . . . no H108c C(108) H108b 109.5 . . . no H108a C(108) H108b 109.5 . . . no C(107') C(108') H108'c 109.5(5) . . . yes C(107') C(108') H108'a 109.4(5) . . . yes C(107') C(108') H108'b 109.5(5) . . . yes H108'c C(108') H108'a 109.5(6) . . . yes H108'c C(108') H108'b 109.4(6) . . . yes H108'a C(108') H108'c 109.5(6) . . . yes C(102) C(109) C(110) 108.2(4) . . . yes C(102) C(109) H109b 109.8 . . . no C(102) C(109) H109a 109.8 . . . no C(110) C(109) H109b 109.8 . . . no C(110) C(109) H109a 109.8 . . . no H109b C(109) H109a 109.5 . . . no C(102') C(109') C(110') 108.5(4) . . . yes C(102') C(109') H109'a 109.7(4) . . . yes C(102') C(109') H109'b 109.7(4) . . . yes C(110') C(109') H109'a 109.7(5) . . . yes C(110') C(109') H109'b 109.7(5) . . . yes H109'a C(109') H109'b 109.5(5) . . . yes C(109) C(110) H110c 109.4 . . . no C(109) C(110) H110a 109.5 . . . no C(109) C(110) H110b 109.5 . . . no H110c C(110) H110a 109.5 . . . no H110c C(110) H110b 109.5 . . . no H110a C(110) H110b 109.4 . . . no C(109') C(110') H110'a 109.5(5) . . . yes C(109') C(110') H110'b 109.4(5) . . . yes C(109') C(110') H110'c 109.5(5) . . . yes H110'a C(110') H110'b 109.5(5) . . . yes H110'a C(110') H110'c 109.5(6) . . . yes H110'b C(110') H110'c 109.5(6) . . . yes C(103) C(111) C(112) 115.9(4) . . . yes C(103) C(111) H111a 107.8 . . . no C(103) C(111) H111b 107.9 . . . no C(112) C(111) H111a 107.9 . . . no C(112) C(111) H111b 107.8 . . . no H111a C(111) H111b 109.5 . . . no C(103') C(111') C(112') 115.8(4) . . . yes C(103') C(111') H111'a 107.9(4) . . . yes C(103') C(111') H111'b 107.9(5) . . . yes C(112') C(111') H111'a 107.9(5) . . . yes C(112') C(111') H111'b 107.8(5) . . . yes H111'a C(111') H111'b 109.5(5) . . . yes C(111) C(112) H112a 109.5 . . . no C(111) C(112) H112b 109.4 . . . no C(111) C(112) H112c 109.5 . . . no H112a C(112) H112b 109.5 . . . no H112a C(112) H112c 109.4 . . . no H112b C(112) H112c 109.5 . . . no C(111') C(112') H112'a 109.4(5) . . . yes C(111') C(112') H112'b 109.5(5) . . . yes C(111') C(112') H112'c 109.5(5) . . . yes H112'a C(112') H112'b 109.5(5) . . . yes H112'a C(112') H112'c 109.5(5) . . . yes H112'b C(112') H112'c 109.4(5) . . . yes C(104) C(113) C(114) 112.0(4) . . . yes C(104) C(113) H113b 108.9 . . . no C(104) C(113) H113a 108.9 . . . no C(114) C(113) H113b 108.8 . . . no C(114) C(113) H113a 108.8 . . . no H113b C(113) H113a 109.5 . . . no C(104') C(113') C(114') 111.3(4) . . . yes C(104') C(113') H113'a 109.0(4) . . . yes C(104') C(113') H113'b 109.1(4) . . . yes C(114') C(113') H113'a 109.0(5) . . . yes C(114') C(113') H113'b 109.0(5) . . . yes H113'a C(113') H113'b 109.5(5) . . . yes C(113) C(114) H114c 109.5 . . . no C(113) C(114) H114a 109.5 . . . no C(113) C(114) H114b 109.4 . . . no H114c C(114) H114a 109.5 . . . no H114c C(114) H114b 109.5 . . . no H114a C(114) H114b 109.5 . . . no C(113') C(114') H114'c 109.4(5) . . . yes C(113') C(114') H114'a 109.5(5) . . . yes C(113') C(114') H114'b 109.5(5) . . . yes H114'c C(114') H114'a 109.5(5) . . . yes H114'c C(114') H114'b 109.5(6) . . . yes H114'a C(114') H114'b 109.5(6) . . . yes C(105) C(115) C(116) 115.9(4) . . . yes C(105) C(115) H115a 107.8 . . . no C(105) C(115) H115b 107.9 . . . no C(116) C(115) H115a 107.9 . . . no C(116) C(115) H115b 107.8 . . . no H115a C(115) H115b 109.5 . . . no C(105') C(115') C(116') 116.5(4) . . . yes C(105') C(115') H115'a 107.7(5) . . . yes C(105') C(115') H115'b 107.7(5) . . . yes C(116') C(115') H115'a 107.7(5) . . . yes C(116') C(115') H115'b 107.7(5) . . . yes H115'a C(115') H115'b 109.5(5) . . . yes C(115) C(116) H116c 109.5 . . . no C(115) C(116) H116a 109.4 . . . no C(115) C(116) H116b 109.5 . . . no H116c C(116) H116a 109.5 . . . no H116c C(116) H116b 109.4 . . . no H116a C(116) H116b 109.5 . . . no C(115') C(116') H116'a 109.4(5) . . . yes C(115') C(116') H116'b 109.5(5) . . . yes C(115') C(116') H116'c 109.5(5) . . . yes H116'a C(116') H116'b 109.5(6) . . . yes H116'a C(116') H116'c 109.5(6) . . . yes H116'b C(116') H116'c 109.5(6) . . . yes C(106) C(117) C(118) 110.4(5) . . . yes C(106) C(117) H117b 109.2 . . . no C(106) C(117) H117a 109.3 . . . no C(118) C(117) H117b 109.2 . . . no C(118) C(117) H117a 109.2 . . . no H117b C(117) H117a 109.5 . . . no C(106') C(117') C(118') 110.3(5) . . . yes C(106') C(117') H117'a 109.2(5) . . . yes C(106') C(117') H117'b 109.3(5) . . . yes C(118') C(117') H117'a 109.2(5) . . . yes C(118') C(117') H117'b 109.2(5) . . . yes H117'a C(117') H117'b 109.5(6) . . . yes C(117) C(118) H118a 109.5 . . . no C(117) C(118) H118b 109.4 . . . no C(117) C(118) H118c 109.5 . . . no H118a C(118) H118b 109.5 . . . no H118a C(118) H118c 109.4 . . . no H118b C(118) H118c 109.5 . . . no C(117') C(118') H118'a 109.5(6) . . . yes C(117') C(118') H118'b 109.5(6) . . . yes C(117') C(118') H118'c 109.4(5) . . . yes H118'a C(118') H118'b 109.4(6) . . . yes H118'a C(118') H118'c 109.5(6) . . . yes H118'b C(118') H118'c 109.5(7) . . . yes Ru(2) C(201) C(202) 69.6(3) . . . yes Ru(2) C(201) C(206) 70.2(3) . . . yes Ru(2) C(201) C(207) 133.0(4) . . . yes C(202) C(201) C(206) 118.8(5) . . . yes C(202) C(201) C(207) 120.6(5) . . . yes C(206) C(201) C(207) 120.6(5) . . . yes Ru(2') C(201') C(202') 72.1(3) . . . yes Ru(2') C(201') C(206') 71.4(3) . . . yes Ru(2') C(201') C(207') 132.0(3) . . . yes C(202') C(201') C(206') 121.5(4) . . . yes C(202') C(201') C(207') 118.8(4) . . . yes C(206') C(201') C(207') 119.7(4) . . . yes Ru(2) C(202) C(201) 72.3(3) . . . yes Ru(2) C(202) C(203) 72.1(3) . . . yes Ru(2) C(202) C(209) 127.5(3) . . . yes C(201) C(202) C(203) 121.7(5) . . . yes C(201) C(202) C(209) 120.1(5) . . . yes C(203) C(202) C(209) 118.1(5) . . . yes Ru(2') C(202') C(201') 69.6(3) . . . yes Ru(2') C(202') C(203') 70.1(3) . . . yes Ru(2') C(202') C(209') 131.9(3) . . . yes C(201') C(202') C(203') 118.1(4) . . . yes C(201') C(202') C(209') 120.8(5) . . . yes C(203') C(202') C(209') 121.1(4) . . . yes Ru(2) C(203) C(202) 69.5(3) . . . yes Ru(2) C(203) C(204) 70.0(3) . . . yes Ru(2) C(203) C(211) 132.8(4) . . . yes C(202) C(203) C(204) 117.9(5) . . . yes C(202) C(203) C(211) 121.2(5) . . . yes C(204) C(203) C(211) 120.9(5) . . . yes Ru(2') C(203') C(202') 71.9(3) . . . yes Ru(2') C(203') C(204') 71.8(3) . . . yes Ru(2') C(203') C(211') 130.9(3) . . . yes C(202') C(203') C(204') 121.3(4) . . . yes C(202') C(203') C(211') 119.1(5) . . . yes C(204') C(203') C(211') 119.5(5) . . . yes Ru(2) C(204) C(203) 71.9(3) . . . yes Ru(2) C(204) C(205) 71.6(3) . . . yes Ru(2) C(204) C(213) 128.3(4) . . . yes C(203) C(204) C(205) 121.3(5) . . . yes C(203) C(204) C(213) 119.2(5) . . . yes C(205) C(204) C(213) 119.5(5) . . . yes Ru(2') C(204') C(203') 70.1(3) . . . yes Ru(2') C(204') C(205') 69.9(3) . . . yes Ru(2') C(204') C(213') 131.3(3) . . . yes C(203') C(204') C(205') 119.2(5) . . . yes C(203') C(204') C(213') 121.1(4) . . . yes C(205') C(204') C(213') 119.7(4) . . . yes Ru(2) C(205) C(204) 70.2(3) . . . yes Ru(2) C(205) C(206) 70.5(3) . . . yes Ru(2) C(205) C(215) 132.4(3) . . . yes C(204) C(205) C(206) 119.3(5) . . . yes C(204) C(205) C(215) 120.5(5) . . . yes C(206) C(205) C(215) 120.2(5) . . . yes Ru(2') C(205') C(204') 72.2(3) . . . yes Ru(2') C(205') C(206') 71.1(3) . . . yes Ru(2') C(205') C(215') 131.8(3) . . . yes C(204') C(205') C(206') 120.6(4) . . . yes C(204') C(205') C(215') 120.0(4) . . . yes C(206') C(205') C(215') 119.3(4) . . . yes Ru(2) C(206) C(201) 71.8(3) . . . yes Ru(2) C(206) C(205) 71.6(3) . . . yes Ru(2) C(206) C(217) 128.8(3) . . . yes C(201) C(206) C(205) 121.0(5) . . . yes C(201) C(206) C(217) 119.0(5) . . . yes C(205) C(206) C(217) 120.0(5) . . . yes Ru(2') C(206') C(201') 70.7(3) . . . yes Ru(2') C(206') C(205') 70.5(2) . . . yes Ru(2') C(206') C(217') 130.0(3) . . . yes C(201') C(206') C(205') 119.2(4) . . . yes C(201') C(206') C(217') 120.4(4) . . . yes C(205') C(206') C(217') 120.4(4) . . . yes C(201) C(207) C(208) 116.2(5) . . . yes C(201) C(207) H207a 107.7 . . . no C(201) C(207) H207b 107.8 . . . no C(208) C(207) H207a 107.8 . . . no C(208) C(207) H207b 107.7 . . . no H207a C(207) H207b 109.5 . . . no C(201') C(207') C(208') 109.1(4) . . . yes C(201') C(207') H207'a 109.6(5) . . . yes C(201') C(207') H207'b 109.5(4) . . . yes C(208') C(207') H207'a 109.5(4) . . . yes C(208') C(207') H207'b 109.6(5) . . . yes H207'a C(207') H207'b 109.5(5) . . . yes C(207) C(208) H208a 109.5 . . . no C(207) C(208) H208b 109.4 . . . no C(207) C(208) H208c 109.5 . . . no H208a C(208) H208b 109.5 . . . no H208a C(208) H208c 109.4 . . . no H208b C(208) H208c 109.5 . . . no C(207') C(208') H208'b 109.5(5) . . . yes C(207') C(208') H208'c 109.4(5) . . . yes C(207') C(208') H208'a 109.5(5) . . . yes H208'b C(208') H208'c 109.5(6) . . . yes H208'b C(208') H208'a 109.4(5) . . . yes H208'c C(208') H208'a 109.5(6) . . . yes C(202) C(209) C(210) 112.1(5) . . . yes C(202) C(209) H209a 108.8 . . . no C(202) C(209) H209b 108.8 . . . no C(210) C(209) H209a 108.8 . . . no C(210) C(209) H209b 108.8 . . . no H209a C(209) H209b 109.5 . . . no C(202') C(209') C(210') 116.5(4) . . . yes C(202') C(209') H209'a 107.6(4) . . . yes C(202') C(209') H209'b 107.7(5) . . . yes C(210') C(209') H209'a 107.7(5) . . . yes C(210') C(209') H209'b 107.6(5) . . . yes H209'a C(209') H209'b 109.5(5) . . . yes C(209) C(210) H210b 109.5 . . . no C(209) C(210) H210c 109.5 . . . no C(209) C(210) H210a 109.5 . . . no H210b C(210) H210c 109.4 . . . no H210b C(210) H210a 109.5 . . . no H210c C(210) H210a 109.5 . . . no C(209') C(210') H210'b 109.5(5) . . . yes C(209') C(210') H210'c 109.5(5) . . . yes C(209') C(210') H210'a 109.4(5) . . . yes H210'b C(210') H210'c 109.4(5) . . . yes H210'b C(210') H210'a 109.5(5) . . . yes H210'c C(210') H210'a 109.5(6) . . . yes C(203) C(211) C(212) 117.5(5) . . . yes C(203) C(211) H211a 107.4 . . . no C(203) C(211) H211b 107.5 . . . no C(212) C(211) H211a 107.4 . . . no C(212) C(211) H211b 107.4 . . . no H211a C(211) H211b 109.4 . . . no C(203') C(211') C(212') 109.5(4) . . . yes C(203') C(211') H211'a 109.5(5) . . . yes C(203') C(211') H211'b 109.5(5) . . . yes C(212') C(211') H211'a 109.5(5) . . . yes C(212') C(211') H211'b 109.5(5) . . . yes H211'a C(211') H211'b 109.4(5) . . . yes C(211) C(212) H212b 109.5 . . . no C(211) C(212) H212c 109.4 . . . no C(211) C(212) H212a 109.5 . . . no H212b C(212) H212c 109.4 . . . no H212b C(212) H212a 109.5 . . . no H212c C(212) H212a 109.5 . . . no C(211') C(212') H212'a 109.5(5) . . . yes C(211') C(212') H212'b 109.5(5) . . . yes C(211') C(212') H212'c 109.5(5) . . . yes H212'a C(212') H212'b 109.5(6) . . . yes H212'a C(212') H212'c 109.4(6) . . . yes H212'b C(212') H212'c 109.5(6) . . . yes C(204) C(213) C(214) 111.0(5) . . . yes C(204) C(213) H213a 109.0 . . . no C(204) C(213) H213b 109.1 . . . no C(214) C(213) H213a 109.1 . . . no C(214) C(213) H213b 109.1 . . . no H213a C(213) H213b 109.5 . . . no C(204') C(213') C(214') 116.6(4) . . . yes C(204') C(213') H213'b 107.6(4) . . . yes C(204') C(213') H213'a 107.7(5) . . . yes C(214') C(213') H213'b 107.7(5) . . . yes C(214') C(213') H213'a 107.6(5) . . . yes H213'b C(213') H213'a 109.5(5) . . . yes C(213) C(214) H214a 109.4 . . . no C(213) C(214) H214b 109.5 . . . no C(213) C(214) H214c 109.5 . . . no H214a C(214) H214b 109.5 . . . no H214a C(214) H214c 109.5 . . . no H214b C(214) H214c 109.4 . . . no C(213') C(214') H214'a 109.5(5) . . . yes C(213') C(214') H214'b 109.4(5) . . . yes C(213') C(214') H214'c 109.5(5) . . . yes H214'a C(214') H214'b 109.5(6) . . . yes H214'a C(214') H214'c 109.4(5) . . . yes H214'b C(214') H214'c 109.5(6) . . . yes C(205) C(215) C(216) 116.5(5) . . . yes C(205) C(215) H215a 107.7 . . . no C(205) C(215) H215b 107.6 . . . no C(216) C(215) H215a 107.7 . . . no C(216) C(215) H215b 107.7 . . . no H215a C(215) H215b 109.5 . . . no C(205') C(215') C(216') 110.1(5) . . . yes C(205') C(215') H215'a 109.3(4) . . . yes C(205') C(215') H215'b 109.4(5) . . . yes C(216') C(215') H215'a 109.3(5) . . . yes C(216') C(215') H215'b 109.3(5) . . . yes H215'a C(215') H215'b 109.5(5) . . . yes C(215) C(216) H216c 109.5 . . . no C(215) C(216) H216b 109.5 . . . no C(215) C(216) H216a 109.5 . . . no H216c C(216) H216b 109.5 . . . no H216c C(216) H216a 109.5 . . . no H216b C(216) H216a 109.4 . . . no C(215') C(216') H216'a 109.5(5) . . . yes C(215') C(216') H216'b 109.4(5) . . . yes C(215') C(216') H216'c 109.5(6) . . . yes H216'a C(216') H216'b 109.5(6) . . . yes H216'a C(216') H216'c 109.4(5) . . . yes H216'b C(216') H216'c 109.5(6) . . . yes C(206) C(217) C(218) 111.4(4) . . . yes C(206) C(217) H217a 109.0 . . . no C(206) C(217) H217b 109.0 . . . no C(218) C(217) H217a 109.0 . . . no C(218) C(217) H217b 109.0 . . . no H217a C(217) H217b 109.4 . . . no C(206') C(217') C(218') 115.6(4) . . . yes C(206') C(217') H217'a 108.0(5) . . . yes C(206') C(217') H217'b 108.0(5) . . . yes C(218') C(217') H217'a 107.9(5) . . . yes C(218') C(217') H217'b 107.9(5) . . . yes H217'a C(217') H217'b 109.4(5) . . . yes C(217) C(218) H218a 109.5 . . . no C(217) C(218) H218b 109.4 . . . no C(217) C(218) H218c 109.5 . . . no H218a C(218) H218b 109.4 . . . no H218a C(218) H218c 109.5 . . . no H218b C(218) H218c 109.5 . . . no C(217') C(218') H218'a 109.5 . . . no C(217') C(218') H218'b 109.5 . . . no C(217') C(218') H218'c 109.5 . . . no H218'a C(218') H218'b 109.5 . . . no H218'a C(218') H218'c 109.4 . . . no H218'b C(218') H218'c 109.5 . . . 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(13) C(218') 3.572(5) . . no F(11) C(110') 3.577(7) . 1_546 no F(11) C(216') 3.586(8) . 1_556 no F(12) C(110') 3.208(7) . 1_546 no F(12) C(213') 3.281(6) . 2_656 no F(12) C(111') 3.411(7) . 2_666 no F(12) C(214') 3.423(7) . 2_656 no F(13) C(110) 3.384(7) . 2_766 no F(13) C(107) 3.500(6) . 2_766 no F(14) C(209') 3.159(6) . 1_656 no F(14) C(110) 3.226(7) . 2_766 no F(14) C(210') 3.369(7) . 1_656 no F(14) C(109) 3.580(6) . 2_766 no F(15) C(111) 3.267(7) . 1_556 no F(15) C(111') 3.543(7) . 2_666 no F(15) C(112) 3.544(7) . 1_556 no F(15) C(208') 3.588(7) . 2_666 no F(16) C(212') 3.389(8) . 2_656 no F(21) C(207) 3.306(8) . 1_655 no F(21) C(215) 3.355(8) . 2_656 no F(25) C(115') 3.569(9) . 2_666 no F(26) C(115) 3.515(9) . . no C(110) C(208') 3.580(8) . 1_655 no C(110') C(110') 3.45(1) . 2_675 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(11) Ru(1') Cl(12) . . . . 41.35(4) no Ru(1) Cl(11) Ru(1') Cl(13) . . . . -39.98(4) no Ru(1) Cl(11) Ru(1') C(101') . . . . 145.8(1) no Ru(1) Cl(11) Ru(1') C(102') . . . . -178.2(1) no Ru(1) Cl(11) Ru(1') C(103') . . . . -141.9(1) no Ru(1) Cl(11) Ru(1') C(104') . . . . -118.6(2) no Ru(1) Cl(11) Ru(1') C(105') . . . . -173(1) no Ru(1) Cl(11) Ru(1') C(106') . . . . 123.6(2) no Ru(1) Cl(12) Ru(1') Cl(11) . . . . -41.06(4) no Ru(1) Cl(12) Ru(1') Cl(13) . . . . 40.04(4) no Ru(1) Cl(12) Ru(1') C(101') . . . . -144.2(1) no Ru(1) Cl(12) Ru(1') C(102') . . . . -120.0(2) no Ru(1) Cl(12) Ru(1') C(103') . . . . 177(1) no Ru(1) Cl(12) Ru(1') C(104') . . . . 118.6(2) no Ru(1) Cl(12) Ru(1') C(105') . . . . 143.2(1) no Ru(1) Cl(12) Ru(1') C(106') . . . . 179.5(1) no Ru(1) Cl(13) Ru(1') Cl(11) . . . . 40.21(4) no Ru(1) Cl(13) Ru(1') Cl(12) . . . . -40.54(4) no Ru(1) Cl(13) Ru(1') C(101') . . . . 172(1) no Ru(1) Cl(13) Ru(1') C(102') . . . . 120.3(2) no Ru(1) Cl(13) Ru(1') C(103') . . . . 143.1(1) no Ru(1) Cl(13) Ru(1') C(104') . . . . 179.4(1) no Ru(1) Cl(13) Ru(1') C(105') . . . . -145.3(1) no Ru(1) Cl(13) Ru(1') C(106') . . . . -123.4(2) no Ru(1) C(101) C(102) C(103) . . . . -53.3(4) no Ru(1) C(101) C(102) C(109) . . . . 128.0(4) no Ru(1) C(101) C(106) C(105) . . . . 53.7(4) no Ru(1) C(101) C(106) C(117) . . . . -126.5(5) no Ru(1) C(101) C(107) C(108) . . . . -1.7(7) no Ru(1) C(102) C(101) C(106) . . . . 53.2(4) no Ru(1) C(102) C(101) C(107) . . . . -127.1(4) no Ru(1) C(102) C(103) C(104) . . . . -52.2(4) no Ru(1) C(102) C(103) C(111) . . . . 127.8(4) no Ru(1) C(102) C(109) C(110) . . . . -179.8(4) no Ru(1) C(103) C(102) C(101) . . . . 53.3(4) no Ru(1) C(103) C(102) C(109) . . . . -127.9(4) no Ru(1) C(103) C(104) C(105) . . . . -54.9(4) no Ru(1) C(103) C(104) C(113) . . . . 124.8(4) no Ru(1) C(103) C(111) C(112) . . . . 2.5(7) no Ru(1) C(104) C(103) C(102) . . . . 52.4(4) no Ru(1) C(104) C(103) C(111) . . . . -127.6(4) no Ru(1) C(104) C(105) C(106) . . . . -51.8(4) no Ru(1) C(104) C(105) C(115) . . . . 127.4(4) no Ru(1) C(104) C(113) C(114) . . . . 177.9(4) no Ru(1) C(105) C(104) C(103) . . . . 54.7(4) no Ru(1) C(105) C(104) C(113) . . . . -125.0(4) no Ru(1) C(105) C(106) C(101) . . . . -53.8(4) no Ru(1) C(105) C(106) C(117) . . . . 126.5(5) no Ru(1) C(105) C(115) C(116) . . . . 0.5(7) no Ru(1) C(106) C(101) C(102) . . . . -53.2(4) no Ru(1) C(106) C(101) C(107) . . . . 127.1(5) no Ru(1) C(106) C(105) C(104) . . . . 51.8(4) no Ru(1) C(106) C(105) C(115) . . . . -127.4(5) no Ru(1) C(106) C(117) C(118) . . . . 180.0(4) no Ru(1') Cl(11) Ru(1) Cl(12) . . . . -41.26(4) no Ru(1') Cl(11) Ru(1) Cl(13) . . . . 39.96(4) no Ru(1') Cl(11) Ru(1) C(101) . . . . -145.3(1) no Ru(1') Cl(11) Ru(1) C(102) . . . . 178.2(1) no Ru(1') Cl(11) Ru(1) C(103) . . . . 142.4(1) no Ru(1') Cl(11) Ru(1) C(104) . . . . 118.8(2) no Ru(1') Cl(11) Ru(1) C(105) . . . . 179(1) no Ru(1') Cl(11) Ru(1) C(106) . . . . -122.9(2) no Ru(1') Cl(12) Ru(1) Cl(11) . . . . 41.13(4) no Ru(1') Cl(12) Ru(1) Cl(13) . . . . -40.03(4) no Ru(1') Cl(12) Ru(1) C(101) . . . . 144.0(1) no Ru(1') Cl(12) Ru(1) C(102) . . . . 120.9(2) no Ru(1') Cl(12) Ru(1) C(103) . . . . -175(1) no Ru(1') Cl(12) Ru(1) C(104) . . . . -119.1(2) no Ru(1') Cl(12) Ru(1) C(105) . . . . -143.6(1) no Ru(1') Cl(12) Ru(1) C(106) . . . . -179.9(1) no Ru(1') Cl(13) Ru(1) Cl(11) . . . . -40.26(4) no Ru(1') Cl(13) Ru(1) Cl(12) . . . . 40.47(4) no Ru(1') Cl(13) Ru(1) C(101) . . . . -173(1) no Ru(1') Cl(13) Ru(1) C(102) . . . . -121.2(2) no Ru(1') Cl(13) Ru(1) C(103) . . . . -143.9(1) no Ru(1') Cl(13) Ru(1) C(104) . . . . 179.9(1) no Ru(1') Cl(13) Ru(1) C(105) . . . . 144.5(1) no Ru(1') Cl(13) Ru(1) C(106) . . . . 122.3(2) no Ru(1') C(101') C(102') C(103') . . . . 54.0(4) no Ru(1') C(101') C(102') C(109') . . . . -126.4(4) no Ru(1') C(101') C(106') C(105') . . . . -53.9(4) no Ru(1') C(101') C(106') C(117') . . . . 126.8(5) no Ru(1') C(101') C(107') C(108') . . . . 2.8(7) no Ru(1') C(102') C(101') C(106') . . . . -52.4(4) no Ru(1') C(102') C(101') C(107') . . . . 127.2(4) no Ru(1') C(102') C(103') C(104') . . . . 52.0(4) no Ru(1') C(102') C(103') C(111') . . . . -128.4(4) no Ru(1') C(102') C(109') C(110') . . . . 178.7(4) no Ru(1') C(103') C(102') C(101') . . . . -54.1(4) no Ru(1') C(103') C(102') C(109') . . . . 126.3(4) no Ru(1') C(103') C(104') C(105') . . . . 54.7(4) no Ru(1') C(103') C(104') C(113') . . . . -124.8(4) no Ru(1') C(103') C(111') C(112') . . . . -1.5(7) no Ru(1') C(104') C(103') C(102') . . . . -52.1(4) no Ru(1') C(104') C(103') C(111') . . . . 128.4(4) no Ru(1') C(104') C(105') C(106') . . . . 51.9(4) no Ru(1') C(104') C(105') C(115') . . . . -126.9(4) no Ru(1') C(104') C(113') C(114') . . . . -178.9(4) no Ru(1') C(105') C(104') C(103') . . . . -54.6(4) no Ru(1') C(105') C(104') C(113') . . . . 124.9(4) no Ru(1') C(105') C(106') C(101') . . . . 54.0(4) no Ru(1') C(105') C(106') C(117') . . . . -126.8(5) no Ru(1') C(105') C(115') C(116') . . . . -0.7(7) no Ru(1') C(106') C(101') C(102') . . . . 52.4(4) no Ru(1') C(106') C(101') C(107') . . . . -127.3(4) no Ru(1') C(106') C(105') C(104') . . . . -51.8(4) no Ru(1') C(106') C(105') C(115') . . . . 126.9(4) no Ru(1') C(106') C(117') C(118') . . . . 179.8(4) no Ru(2) Cl(21) Ru(2') Cl(22) . . . . -39.27(4) no Ru(2) Cl(21) Ru(2') Cl(23) . . . . 41.37(4) no Ru(2) Cl(21) Ru(2') C(201') . . . . -177.7(1) no Ru(2) Cl(21) Ru(2') C(202') . . . . 146.2(1) no Ru(2) Cl(21) Ru(2') C(203') . . . . 123.7(2) no Ru(2) Cl(21) Ru(2') C(204') . . . . -179(1) no Ru(2) Cl(21) Ru(2') C(205') . . . . -119.1(2) no Ru(2) Cl(21) Ru(2') C(206') . . . . -141.8(1) no Ru(2) Cl(22) Ru(2') Cl(21) . . . . 39.32(4) no Ru(2) Cl(22) Ru(2') Cl(23) . . . . -41.26(4) no Ru(2) Cl(22) Ru(2') C(201') . . . . 120.5(2) no Ru(2) Cl(22) Ru(2') C(202') . . . . 175(1) no Ru(2) Cl(22) Ru(2') C(203') . . . . -123.5(2) no Ru(2) Cl(22) Ru(2') C(204') . . . . -145.7(1) no Ru(2) Cl(22) Ru(2') C(205') . . . . 178.9(1) no Ru(2) Cl(22) Ru(2') C(206') . . . . 142.7(1) no Ru(2) Cl(23) Ru(2') Cl(21) . . . . -41.11(4) no Ru(2) Cl(23) Ru(2') Cl(22) . . . . 40.95(4) no Ru(2) Cl(23) Ru(2') C(201') . . . . -119.9(2) no Ru(2) Cl(23) Ru(2') C(202') . . . . -143.8(1) no Ru(2) Cl(23) Ru(2') C(203') . . . . -179.9(1) no Ru(2) Cl(23) Ru(2') C(204') . . . . 143.9(1) no Ru(2) Cl(23) Ru(2') C(205') . . . . 119.3(2) no Ru(2) Cl(23) Ru(2') C(206') . . . . 175(1) no Ru(2) C(201) C(202) C(203) . . . . -54.7(4) no Ru(2) C(201) C(202) C(209) . . . . 123.6(4) no Ru(2) C(201) C(206) C(205) . . . . 54.2(4) no Ru(2) C(201) C(206) C(217) . . . . -124.9(4) no Ru(2) C(201) C(207) C(208) . . . . 1.1(9) no Ru(2) C(202) C(201) C(206) . . . . 51.9(4) no Ru(2) C(202) C(201) C(207) . . . . -128.8(5) no Ru(2) C(202) C(203) C(204) . . . . -52.3(4) no Ru(2) C(202) C(203) C(211) . . . . 128.4(5) no Ru(2) C(202) C(209) C(210) . . . . 179.8(4) no Ru(2) C(203) C(202) C(201) . . . . 54.8(4) no Ru(2) C(203) C(202) C(209) . . . . -123.5(4) no Ru(2) C(203) C(204) C(205) . . . . -54.0(4) no Ru(2) C(203) C(204) C(213) . . . . 124.3(4) no Ru(2) C(203) C(211) C(212) . . . . -1.1(9) no Ru(2) C(204) C(203) C(202) . . . . 52.1(4) no Ru(2) C(204) C(203) C(211) . . . . -128.7(5) no Ru(2) C(204) C(205) C(206) . . . . -52.5(4) no Ru(2) C(204) C(205) C(215) . . . . 128.3(4) no Ru(2) C(204) C(213) C(214) . . . . 179.9(4) no Ru(2) C(205) C(204) C(203) . . . . 54.2(4) no Ru(2) C(205) C(204) C(213) . . . . -124.2(5) no Ru(2) C(205) C(206) C(201) . . . . -54.3(4) no Ru(2) C(205) C(206) C(217) . . . . 124.8(4) no Ru(2) C(205) C(215) C(216) . . . . 0.3(8) no Ru(2) C(206) C(201) C(202) . . . . -51.6(4) no Ru(2) C(206) C(201) C(207) . . . . 129.0(5) no Ru(2) C(206) C(205) C(204) . . . . 52.3(4) no Ru(2) C(206) C(205) C(215) . . . . -128.5(4) no Ru(2) C(206) C(217) C(218) . . . . 179.8(4) no Ru(2') Cl(21) Ru(2) Cl(22) . . . . 39.31(4) no Ru(2') Cl(21) Ru(2) Cl(23) . . . . -41.36(4) no Ru(2') Cl(21) Ru(2) C(201) . . . . -145.3(1) no Ru(2') Cl(21) Ru(2) C(202) . . . . 178.9(2) no Ru(2') Cl(21) Ru(2) C(203) . . . . 142.6(2) no Ru(2') Cl(21) Ru(2) C(204) . . . . 120.1(2) no Ru(2') Cl(21) Ru(2) C(205) . . . . 177(1) no Ru(2') Cl(21) Ru(2) C(206) . . . . -122.9(2) no Ru(2') Cl(22) Ru(2) Cl(21) . . . . -39.26(4) no Ru(2') Cl(22) Ru(2) Cl(23) . . . . 41.24(4) no Ru(2') Cl(22) Ru(2) C(201) . . . . 178(1) no Ru(2') Cl(22) Ru(2) C(202) . . . . -119.7(2) no Ru(2') Cl(22) Ru(2) C(203) . . . . -142.1(1) no Ru(2') Cl(22) Ru(2) C(204) . . . . -178.1(1) no Ru(2') Cl(22) Ru(2) C(205) . . . . 145.9(1) no Ru(2') Cl(22) Ru(2) C(206) . . . . 123.1(2) no Ru(2') Cl(23) Ru(2) Cl(21) . . . . 41.06(4) no Ru(2') Cl(23) Ru(2) Cl(22) . . . . -40.98(4) no Ru(2') Cl(23) Ru(2) C(201) . . . . 144.2(2) no Ru(2') Cl(23) Ru(2) C(202) . . . . 120.0(2) no Ru(2') Cl(23) Ru(2) C(203) . . . . 176(2) no Ru(2') Cl(23) Ru(2) C(204) . . . . -119.8(2) no Ru(2') Cl(23) Ru(2) C(205) . . . . -143.7(2) no Ru(2') Cl(23) Ru(2) C(206) . . . . -179.6(2) no Ru(2') C(201') C(202') C(203') . . . . -52.4(4) no Ru(2') C(201') C(202') C(209') . . . . 127.5(4) no Ru(2') C(201') C(206') C(205') . . . . 53.0(4) no Ru(2') C(201') C(206') C(217') . . . . -125.7(4) no Ru(2') C(201') C(207') C(208') . . . . 177.7(4) no Ru(2') C(202') C(201') C(206') . . . . 53.7(4) no Ru(2') C(202') C(201') C(207') . . . . -128.7(4) no Ru(2') C(202') C(203') C(204') . . . . -54.3(4) no Ru(2') C(202') C(203') C(211') . . . . 127.4(4) no Ru(2') C(202') C(209') C(210') . . . . 3.6(7) no Ru(2') C(203') C(202') C(201') . . . . 52.2(4) no Ru(2') C(203') C(202') C(209') . . . . -127.7(4) no Ru(2') C(203') C(204') C(205') . . . . -51.7(4) no Ru(2') C(203') C(204') C(213') . . . . 127.0(4) no Ru(2') C(203') C(211') C(212') . . . . 178.9(4) no Ru(2') C(204') C(203') C(202') . . . . 54.4(4) no Ru(2') C(204') C(203') C(211') . . . . -127.3(4) no Ru(2') C(204') C(205') C(206') . . . . -54.1(4) no Ru(2') C(204') C(205') C(215') . . . . 128.5(4) no Ru(2') C(204') C(213') C(214') . . . . -2.9(7) no Ru(2') C(205') C(204') C(203') . . . . 51.8(4) no Ru(2') C(205') C(204') C(213') . . . . -126.9(4) no Ru(2') C(205') C(206') C(201') . . . . -53.1(4) no Ru(2') C(205') C(206') C(217') . . . . 125.6(4) no Ru(2') C(205') C(215') C(216') . . . . -177.0(4) no Ru(2') C(206') C(201') C(202') . . . . -54.0(4) no Ru(2') C(206') C(201') C(207') . . . . 128.4(4) no Ru(2') C(206') C(205') C(204') . . . . 54.6(4) no Ru(2') C(206') C(205') C(215') . . . . -128.0(4) no Ru(2') C(206') C(217') C(218') . . . . -0.5(7) no Cl(11) Ru(1) C(101) C(102) . . . . -73.0(3) no Cl(11) Ru(1) C(101) C(106) . . . . 155.7(3) no Cl(11) Ru(1) C(101) C(107) . . . . 40.7(5) no Cl(11) Ru(1) C(102) C(101) . . . . 112.6(3) no Cl(11) Ru(1) C(102) C(103) . . . . -113.6(3) no Cl(11) Ru(1) C(102) C(109) . . . . -0.4(4) no Cl(11) Ru(1) C(103) C(102) . . . . 72.1(3) no Cl(11) Ru(1) C(103) C(104) . . . . -155.0(2) no Cl(11) Ru(1) C(103) C(111) . . . . -41.7(5) no Cl(11) Ru(1) C(104) C(103) . . . . 38.3(3) no Cl(11) Ru(1) C(104) C(105) . . . . 170.1(2) no Cl(11) Ru(1) C(104) C(113) . . . . -75.1(5) no Cl(11) Ru(1) C(105) C(104) . . . . -68(1) no Cl(11) Ru(1) C(105) C(106) . . . . 65(1) no Cl(11) Ru(1) C(105) C(115) . . . . 179.7(8) no Cl(11) Ru(1) C(106) C(101) . . . . -36.7(4) no Cl(11) Ru(1) C(106) C(105) . . . . -170.4(2) no Cl(11) Ru(1) C(106) C(117) . . . . 76.4(5) no Cl(11) Ru(1') C(101') C(102') . . . . 71.5(3) no Cl(11) Ru(1') C(101') C(106') . . . . -156.4(3) no Cl(11) Ru(1') C(101') C(107') . . . . -42.4(5) no Cl(11) Ru(1') C(102') C(101') . . . . -114.0(3) no Cl(11) Ru(1') C(102') C(103') . . . . 112.8(3) no Cl(11) Ru(1') C(102') C(109') . . . . -0.6(4) no Cl(11) Ru(1') C(103') C(102') . . . . -72.5(3) no Cl(11) Ru(1') C(103') C(104') . . . . 155.0(2) no Cl(11) Ru(1') C(103') C(111') . . . . 40.5(5) no Cl(11) Ru(1') C(104') C(103') . . . . -37.9(3) no Cl(11) Ru(1') C(104') C(105') . . . . -170.4(2) no Cl(11) Ru(1') C(104') C(113') . . . . 75.0(5) no Cl(11) Ru(1') C(105') C(104') . . . . 62(1) no Cl(11) Ru(1') C(105') C(106') . . . . -71(1) no Cl(11) Ru(1') C(105') C(115') . . . . 174.6(7) no Cl(11) Ru(1') C(106') C(101') . . . . 36.1(4) no Cl(11) Ru(1') C(106') C(105') . . . . 169.5(2) no Cl(11) Ru(1') C(106') C(117') . . . . -76.7(5) no Cl(12) Ru(1) C(101) C(102) . . . . -155.9(2) no Cl(12) Ru(1) C(101) C(106) . . . . 72.9(3) no Cl(12) Ru(1) C(101) C(107) . . . . -42.1(5) no Cl(12) Ru(1) C(102) C(101) . . . . 37.4(4) no Cl(12) Ru(1) C(102) C(103) . . . . 171.2(2) no Cl(12) Ru(1) C(102) C(109) . . . . -75.6(5) no Cl(12) Ru(1) C(103) C(102) . . . . -71(1) no Cl(12) Ru(1) C(103) C(104) . . . . 62(1) no Cl(12) Ru(1) C(103) C(111) . . . . 175.1(9) no Cl(12) Ru(1) C(104) C(103) . . . . -172.0(2) no Cl(12) Ru(1) C(104) C(105) . . . . -40.2(4) no Cl(12) Ru(1) C(104) C(113) . . . . 74.6(5) no Cl(12) Ru(1) C(105) C(104) . . . . 153.5(2) no Cl(12) Ru(1) C(105) C(106) . . . . -73.2(3) no Cl(12) Ru(1) C(105) C(115) . . . . 41.4(5) no Cl(12) Ru(1) C(106) C(101) . . . . -113.3(3) no Cl(12) Ru(1) C(106) C(105) . . . . 113.0(3) no Cl(12) Ru(1) C(106) C(117) . . . . -0.2(5) no Cl(12) Ru(1') C(101') C(102') . . . . 154.6(2) no Cl(12) Ru(1') C(101') C(106') . . . . -73.3(3) no Cl(12) Ru(1') C(101') C(107') . . . . 40.7(5) no Cl(12) Ru(1') C(102') C(101') . . . . -39.4(4) no Cl(12) Ru(1') C(102') C(103') . . . . -172.6(2) no Cl(12) Ru(1') C(102') C(109') . . . . 74.0(5) no Cl(12) Ru(1') C(103') C(102') . . . . 69(2) no Cl(12) Ru(1') C(103') C(104') . . . . -63(2) no Cl(12) Ru(1') C(103') C(111') . . . . -178(1) no Cl(12) Ru(1') C(104') C(103') . . . . 173.0(2) no Cl(12) Ru(1') C(104') C(105') . . . . 40.5(4) no Cl(12) Ru(1') C(104') C(113') . . . . -74.2(5) no Cl(12) Ru(1') C(105') C(104') . . . . -153.6(2) no Cl(12) Ru(1') C(105') C(106') . . . . 73.1(3) no Cl(12) Ru(1') C(105') C(115') . . . . -40.8(5) no Cl(12) Ru(1') C(106') C(101') . . . . 113.2(3) no Cl(12) Ru(1') C(106') C(105') . . . . -113.4(3) no Cl(12) Ru(1') C(106') C(117') . . . . 0.4(5) no Cl(13) Ru(1) C(101) C(102) . . . . 59(1) no Cl(13) Ru(1) C(101) C(106) . . . . -72(1) no Cl(13) Ru(1) C(101) C(107) . . . . 172.5(8) no Cl(13) Ru(1) C(102) C(101) . . . . -171.1(2) no Cl(13) Ru(1) C(102) C(103) . . . . -37.3(4) no Cl(13) Ru(1) C(102) C(109) . . . . 75.9(5) no Cl(13) Ru(1) C(103) C(102) . . . . 155.0(2) no Cl(13) Ru(1) C(103) C(104) . . . . -72.0(3) no Cl(13) Ru(1) C(103) C(111) . . . . 41.2(5) no Cl(13) Ru(1) C(104) C(103) . . . . 113.0(3) no Cl(13) Ru(1) C(104) C(105) . . . . -115.2(3) no Cl(13) Ru(1) C(104) C(113) . . . . -0.4(4) no Cl(13) Ru(1) C(105) C(104) . . . . 70.1(3) no Cl(13) Ru(1) C(105) C(106) . . . . -156.6(3) no Cl(13) Ru(1) C(105) C(115) . . . . -42.0(5) no Cl(13) Ru(1) C(106) C(101) . . . . 169.7(2) no Cl(13) Ru(1) C(106) C(105) . . . . 36.0(4) no Cl(13) Ru(1) C(106) C(117) . . . . -77.1(5) no Cl(13) Ru(1') C(101') C(102') . . . . -59(1) no Cl(13) Ru(1') C(101') C(106') . . . . 73(1) no Cl(13) Ru(1') C(101') C(107') . . . . -173.0(7) no Cl(13) Ru(1') C(102') C(101') . . . . 170.4(2) no Cl(13) Ru(1') C(102') C(103') . . . . 37.2(3) no Cl(13) Ru(1') C(102') C(109') . . . . -76.3(5) no Cl(13) Ru(1') C(103') C(102') . . . . -155.1(2) no Cl(13) Ru(1') C(103') C(104') . . . . 72.4(3) no Cl(13) Ru(1') C(103') C(111') . . . . -42.1(5) no Cl(13) Ru(1') C(104') C(103') . . . . -112.4(3) no Cl(13) Ru(1') C(104') C(105') . . . . 115.1(3) no Cl(13) Ru(1') C(104') C(113') . . . . 0.4(4) no Cl(13) Ru(1') C(105') C(104') . . . . -70.0(3) no Cl(13) Ru(1') C(105') C(106') . . . . 156.7(3) no Cl(13) Ru(1') C(105') C(115') . . . . 42.8(5) no Cl(13) Ru(1') C(106') C(101') . . . . -168.9(2) no Cl(13) Ru(1') C(106') C(105') . . . . -35.6(4) no Cl(13) Ru(1') C(106') C(117') . . . . 78.2(5) no Cl(21) Ru(2) C(201) C(202) . . . . -71.3(3) no Cl(21) Ru(2) C(201) C(206) . . . . 155.9(3) no Cl(21) Ru(2) C(201) C(207) . . . . 42.1(6) no Cl(21) Ru(2) C(202) C(201) . . . . 114.1(3) no Cl(21) Ru(2) C(202) C(203) . . . . -112.7(3) no Cl(21) Ru(2) C(202) C(209) . . . . -0.6(5) no Cl(21) Ru(2) C(203) C(202) . . . . 72.5(3) no Cl(21) Ru(2) C(203) C(204) . . . . -155.6(3) no Cl(21) Ru(2) C(203) C(211) . . . . -41.5(6) no Cl(21) Ru(2) C(204) C(203) . . . . 36.8(4) no Cl(21) Ru(2) C(204) C(205) . . . . 170.0(2) no Cl(21) Ru(2) C(204) C(213) . . . . -76.6(5) no Cl(21) Ru(2) C(205) C(204) . . . . -65(1) no Cl(21) Ru(2) C(205) C(206) . . . . 68(1) no Cl(21) Ru(2) C(205) C(215) . . . . -178.3(8) no Cl(21) Ru(2) C(206) C(201) . . . . -36.7(4) no Cl(21) Ru(2) C(206) C(205) . . . . -169.5(2) no Cl(21) Ru(2) C(206) C(217) . . . . 76.3(6) no Cl(21) Ru(2') C(201') C(202') . . . . -113.1(3) no Cl(21) Ru(2') C(201') C(206') . . . . 113.4(3) no Cl(21) Ru(2') C(201') C(207') . . . . -0.2(4) no Cl(21) Ru(2') C(202') C(201') . . . . 72.3(3) no Cl(21) Ru(2') C(202') C(203') . . . . -155.7(2) no Cl(21) Ru(2') C(202') C(209') . . . . -41.3(5) no Cl(21) Ru(2') C(203') C(202') . . . . 36.7(3) no Cl(21) Ru(2') C(203') C(204') . . . . 169.8(2) no Cl(21) Ru(2') C(203') C(211') . . . . -76.5(5) no Cl(21) Ru(2') C(204') C(203') . . . . -65(1) no Cl(21) Ru(2') C(204') C(205') . . . . 68(1) no Cl(21) Ru(2') C(204') C(213') . . . . -179.7(7) no Cl(21) Ru(2') C(205') C(204') . . . . -169.5(2) no Cl(21) Ru(2') C(205') C(206') . . . . -37.0(4) no Cl(21) Ru(2') C(205') C(215') . . . . 75.9(5) no Cl(21) Ru(2') C(206') C(201') . . . . -72.0(3) no Cl(21) Ru(2') C(206') C(205') . . . . 155.8(2) no Cl(21) Ru(2') C(206') C(217') . . . . 42.0(5) no Cl(22) Ru(2) C(201) C(202) . . . . 70(1) no Cl(22) Ru(2) C(201) C(206) . . . . -63(1) no Cl(22) Ru(2) C(201) C(207) . . . . -176.4(8) no Cl(22) Ru(2) C(202) C(201) . . . . -169.5(2) no Cl(22) Ru(2) C(202) C(203) . . . . -36.3(4) no Cl(22) Ru(2) C(202) C(209) . . . . 75.7(6) no Cl(22) Ru(2) C(203) C(202) . . . . 156.2(3) no Cl(22) Ru(2) C(203) C(204) . . . . -71.9(3) no Cl(22) Ru(2) C(203) C(211) . . . . 42.1(6) no Cl(22) Ru(2) C(204) C(203) . . . . 113.4(3) no Cl(22) Ru(2) C(204) C(205) . . . . -113.4(3) no Cl(22) Ru(2) C(204) C(213) . . . . 0.1(5) no Cl(22) Ru(2) C(205) C(204) . . . . 72.0(3) no Cl(22) Ru(2) C(205) C(206) . . . . -155.2(3) no Cl(22) Ru(2) C(205) C(215) . . . . -41.8(5) no Cl(22) Ru(2) C(206) C(201) . . . . 170.2(2) no Cl(22) Ru(2) C(206) C(205) . . . . 37.4(4) no Cl(22) Ru(2) C(206) C(217) . . . . -76.8(6) no Cl(22) Ru(2') C(201') C(202') . . . . 170.0(2) no Cl(22) Ru(2') C(201') C(206') . . . . 36.5(4) no Cl(22) Ru(2') C(201') C(207') . . . . -77.1(5) no Cl(22) Ru(2') C(202') C(201') . . . . -63(1) no Cl(22) Ru(2') C(202') C(203') . . . . 70(1) no Cl(22) Ru(2') C(202') C(209') . . . . -176.1(7) no Cl(22) Ru(2') C(203') C(202') . . . . -169.2(2) no Cl(22) Ru(2') C(203') C(204') . . . . -36.1(3) no Cl(22) Ru(2') C(203') C(211') . . . . 77.6(5) no Cl(22) Ru(2') C(204') C(203') . . . . 156.2(2) no Cl(22) Ru(2') C(204') C(205') . . . . -70.6(3) no Cl(22) Ru(2') C(204') C(213') . . . . 41.8(5) no Cl(22) Ru(2') C(205') C(204') . . . . 114.5(3) no Cl(22) Ru(2') C(205') C(206') . . . . -112.9(3) no Cl(22) Ru(2') C(205') C(215') . . . . -0.1(4) no Cl(22) Ru(2') C(206') C(201') . . . . -155.6(2) no Cl(22) Ru(2') C(206') C(205') . . . . 72.1(3) no Cl(22) Ru(2') C(206') C(217') . . . . -41.7(5) no Cl(23) Ru(2) C(201) C(202) . . . . -154.0(3) no Cl(23) Ru(2) C(201) C(206) . . . . 73.2(3) no Cl(23) Ru(2) C(201) C(207) . . . . -40.7(6) no Cl(23) Ru(2) C(202) C(201) . . . . 39.7(4) no Cl(23) Ru(2) C(202) C(203) . . . . 172.8(2) no Cl(23) Ru(2) C(202) C(209) . . . . -75.1(5) no Cl(23) Ru(2) C(203) C(202) . . . . -62(2) no Cl(23) Ru(2) C(203) C(204) . . . . 70(2) no Cl(23) Ru(2) C(203) C(211) . . . . -176(1) no Cl(23) Ru(2) C(204) C(203) . . . . -172.2(2) no Cl(23) Ru(2) C(204) C(205) . . . . -38.9(4) no Cl(23) Ru(2) C(204) C(213) . . . . 74.5(5) no Cl(23) Ru(2) C(205) C(204) . . . . 154.9(3) no Cl(23) Ru(2) C(205) C(206) . . . . -72.3(3) no Cl(23) Ru(2) C(205) C(215) . . . . 41.2(6) no Cl(23) Ru(2) C(206) C(201) . . . . -113.1(3) no Cl(23) Ru(2) C(206) C(205) . . . . 114.1(3) no Cl(23) Ru(2) C(206) C(217) . . . . 0.0(5) no Cl(23) Ru(2') C(201') C(202') . . . . -38.7(4) no Cl(23) Ru(2') C(201') C(206') . . . . -172.2(2) no Cl(23) Ru(2') C(201') C(207') . . . . 74.2(5) no Cl(23) Ru(2') C(202') C(201') . . . . 155.2(2) no Cl(23) Ru(2') C(202') C(203') . . . . -72.8(3) no Cl(23) Ru(2') C(202') C(209') . . . . 41.6(5) no Cl(23) Ru(2') C(203') C(202') . . . . 113.8(3) no Cl(23) Ru(2') C(203') C(204') . . . . -113.2(3) no Cl(23) Ru(2') C(203') C(211') . . . . 0.6(5) no Cl(23) Ru(2') C(204') C(203') . . . . 73.3(3) no Cl(23) Ru(2') C(204') C(205') . . . . -153.5(3) no Cl(23) Ru(2') C(204') C(213') . . . . -41.2(5) no Cl(23) Ru(2') C(205') C(204') . . . . 40.4(4) no Cl(23) Ru(2') C(205') C(206') . . . . 173.0(2) no Cl(23) Ru(2') C(205') C(215') . . . . -74.2(5) no Cl(23) Ru(2') C(206') C(201') . . . . 71(2) no Cl(23) Ru(2') C(206') C(205') . . . . -61(2) no Cl(23) Ru(2') C(206') C(217') . . . . -175(1) no C(101) Ru(1) C(102) C(103) . . . . 133.8(4) no C(101) Ru(1) C(102) C(109) . . . . -113.0(5) no C(101) Ru(1) C(103) C(102) . . . . -28.6(3) no C(101) Ru(1) C(103) C(104) . . . . 104.3(3) no C(101) Ru(1) C(103) C(111) . . . . -142.4(5) no C(101) Ru(1) C(104) C(103) . . . . -66.1(3) no C(101) Ru(1) C(104) C(105) . . . . 65.7(3) no C(101) Ru(1) C(104) C(113) . . . . -179.5(5) no C(101) Ru(1) C(105) C(104) . . . . -104.8(3) no C(101) Ru(1) C(105) C(106) . . . . 28.4(3) no C(101) Ru(1) C(105) C(115) . . . . 143.0(5) no C(101) Ru(1) C(106) C(105) . . . . -133.7(4) no C(101) Ru(1) C(106) C(117) . . . . 113.1(6) no C(101) C(102) Ru(1) C(103) . . . . -133.8(4) no C(101) C(102) Ru(1) C(104) . . . . -104.7(3) no C(101) C(102) Ru(1) C(105) . . . . -67.3(3) no C(101) C(102) Ru(1) C(106) . . . . -29.8(3) no C(101) C(102) C(103) C(104) . . . . 1.1(7) no C(101) C(102) C(103) C(111) . . . . -178.9(4) no C(101) C(102) C(109) C(110) . . . . 89.6(5) no C(101) C(106) Ru(1) C(102) . . . . 30.1(3) no C(101) C(106) Ru(1) C(103) . . . . 67.2(3) no C(101) C(106) Ru(1) C(104) . . . . 105.0(3) no C(101) C(106) Ru(1) C(105) . . . . 133.7(4) no C(101) C(106) C(105) C(104) . . . . -2.0(7) no C(101) C(106) C(105) C(115) . . . . 178.8(5) no C(101) C(106) C(117) C(118) . . . . -89.8(6) no C(101') Ru(1') C(102') C(103') . . . . -133.2(4) no C(101') Ru(1') C(102') C(109') . . . . 113.3(5) no C(101') Ru(1') C(103') C(102') . . . . 28.8(3) no C(101') Ru(1') C(103') C(104') . . . . -103.7(3) no C(101') Ru(1') C(103') C(111') . . . . 141.8(5) no C(101') Ru(1') C(104') C(103') . . . . 66.6(3) no C(101') Ru(1') C(104') C(105') . . . . -65.9(3) no C(101') Ru(1') C(104') C(113') . . . . 179.5(5) no C(101') Ru(1') C(105') C(104') . . . . 104.5(3) no C(101') Ru(1') C(105') C(106') . . . . -28.7(3) no C(101') Ru(1') C(105') C(115') . . . . -142.6(5) no C(101') Ru(1') C(106') C(105') . . . . 133.4(4) no C(101') Ru(1') C(106') C(117') . . . . -112.9(6) no C(101') C(102') Ru(1') C(103') . . . . 133.2(4) no C(101') C(102') Ru(1') C(104') . . . . 103.9(3) no C(101') C(102') Ru(1') C(105') . . . . 66.7(3) no C(101') C(102') Ru(1') C(106') . . . . 29.4(3) no C(101') C(102') C(103') C(104') . . . . -2.1(7) no C(101') C(102') C(103') C(111') . . . . 177.5(4) no C(101') C(102') C(109') C(110') . . . . -91.0(5) no C(101') C(106') Ru(1') C(102') . . . . -29.5(3) no C(101') C(106') Ru(1') C(103') . . . . -67.1(3) no C(101') C(106') Ru(1') C(104') . . . . -104.7(3) no C(101') C(106') Ru(1') C(105') . . . . -133.4(4) no C(101') C(106') C(105') C(104') . . . . 2.1(7) no C(101') C(106') C(105') C(115') . . . . -179.1(4) no C(101') C(106') C(117') C(118') . . . . 89.7(6) no C(102) Ru(1) C(101) C(106) . . . . -131.3(4) no C(102) Ru(1) C(101) C(107) . . . . 113.8(6) no C(102) Ru(1) C(103) C(104) . . . . 133.0(4) no C(102) Ru(1) C(103) C(111) . . . . -113.8(6) no C(102) Ru(1) C(104) C(103) . . . . -28.8(3) no C(102) Ru(1) C(104) C(105) . . . . 103.0(3) no C(102) Ru(1) C(104) C(113) . . . . -142.2(5) no C(102) Ru(1) C(105) C(104) . . . . -67.1(3) no C(102) Ru(1) C(105) C(106) . . . . 66.2(3) no C(102) Ru(1) C(105) C(115) . . . . -179.2(5) no C(102) Ru(1) C(106) C(105) . . . . -103.6(3) no C(102) Ru(1) C(106) C(117) . . . . 143.2(5) no C(102) C(101) Ru(1) C(103) . . . . 28.3(3) no C(102) C(101) Ru(1) C(104) . . . . 65.7(3) no C(102) C(101) Ru(1) C(105) . . . . 102.7(3) no C(102) C(101) Ru(1) C(106) . . . . 131.3(4) no C(102) C(101) C(106) C(105) . . . . 0.6(7) no C(102) C(101) C(106) C(117) . . . . -179.7(4) no C(102) C(101) C(107) C(108) . . . . 88.0(6) no C(102) C(103) Ru(1) C(104) . . . . -133.0(4) no C(102) C(103) Ru(1) C(105) . . . . -103.4(3) no C(102) C(103) Ru(1) C(106) . . . . -66.0(3) no C(102) C(103) C(104) C(105) . . . . -2.5(7) no C(102) C(103) C(104) C(113) . . . . 177.3(4) no C(102) C(103) C(111) C(112) . . . . -87.9(6) no C(102') Ru(1') C(101') C(106') . . . . 132.1(4) no C(102') Ru(1') C(101') C(107') . . . . -113.8(6) no C(102') Ru(1') C(103') C(104') . . . . -132.5(4) no C(102') Ru(1') C(103') C(111') . . . . 113.0(6) no C(102') Ru(1') C(104') C(103') . . . . 29.3(3) no C(102') Ru(1') C(104') C(105') . . . . -103.2(3) no C(102') Ru(1') C(104') C(113') . . . . 142.1(5) no C(102') Ru(1') C(105') C(104') . . . . 67.0(3) no C(102') Ru(1') C(105') C(106') . . . . -66.2(3) no C(102') Ru(1') C(105') C(115') . . . . 179.9(5) no C(102') Ru(1') C(106') C(105') . . . . 103.9(3) no C(102') Ru(1') C(106') C(117') . . . . -142.4(5) no C(102') C(101') Ru(1') C(103') . . . . -28.9(3) no C(102') C(101') Ru(1') C(104') . . . . -66.5(3) no C(102') C(101') Ru(1') C(105') . . . . -103.4(3) no C(102') C(101') Ru(1') C(106') . . . . -132.1(4) no C(102') C(101') C(106') C(105') . . . . -1.6(7) no C(102') C(101') C(106') C(117') . . . . 179.2(4) no C(102') C(101') C(107') C(108') . . . . -86.9(6) no C(102') C(103') Ru(1') C(104') . . . . 132.5(4) no C(102') C(103') Ru(1') C(105') . . . . 103.5(3) no C(102') C(103') Ru(1') C(106') . . . . 66.2(3) no C(102') C(103') C(104') C(105') . . . . 2.7(7) no C(102') C(103') C(104') C(113') . . . . -176.8(4) no C(102') C(103') C(111') C(112') . . . . 88.3(6) no C(103) Ru(1) C(101) C(106) . . . . -102.9(3) no C(103) Ru(1) C(101) C(107) . . . . 142.1(5) no C(103) Ru(1) C(102) C(109) . . . . 113.2(6) no C(103) Ru(1) C(104) C(105) . . . . 131.8(4) no C(103) Ru(1) C(104) C(113) . . . . -113.4(6) no C(103) Ru(1) C(105) C(104) . . . . -29.8(3) no C(103) Ru(1) C(105) C(106) . . . . 103.5(3) no C(103) Ru(1) C(105) C(115) . . . . -141.9(5) no C(103) Ru(1) C(106) C(105) . . . . -66.5(3) no C(103) Ru(1) C(106) C(117) . . . . -179.6(5) no C(103) C(102) Ru(1) C(104) . . . . 29.1(3) no C(103) C(102) Ru(1) C(105) . . . . 66.5(3) no C(103) C(102) Ru(1) C(106) . . . . 104.0(3) no C(103) C(102) C(101) C(106) . . . . -0.1(7) no C(103) C(102) C(101) C(107) . . . . 179.6(4) no C(103) C(102) C(109) C(110) . . . . -89.2(5) no C(103) C(104) Ru(1) C(105) . . . . -131.8(4) no C(103) C(104) Ru(1) C(106) . . . . -103.0(3) no C(103) C(104) C(105) C(106) . . . . 2.9(7) no C(103) C(104) C(105) C(115) . . . . -177.8(4) no C(103) C(104) C(113) C(114) . . . . 88.7(6) no C(103') Ru(1') C(101') C(106') . . . . 103.2(3) no C(103') Ru(1') C(101') C(107') . . . . -142.8(5) no C(103') Ru(1') C(102') C(109') . . . . -113.5(5) no C(103') Ru(1') C(104') C(105') . . . . -132.5(4) no C(103') Ru(1') C(104') C(113') . . . . 112.8(5) no C(103') Ru(1') C(105') C(104') . . . . 29.4(3) no C(103') Ru(1') C(105') C(106') . . . . -103.8(3) no C(103') Ru(1') C(105') C(115') . . . . 142.2(5) no C(103') Ru(1') C(106') C(105') . . . . 66.3(3) no C(103') Ru(1') C(106') C(117') . . . . -179.9(5) no C(103') C(102') Ru(1') C(104') . . . . -29.3(3) no C(103') C(102') Ru(1') C(105') . . . . -66.5(3) no C(103') C(102') Ru(1') C(106') . . . . -103.8(3) no C(103') C(102') C(101') C(106') . . . . 1.6(7) no C(103') C(102') C(101') C(107') . . . . -178.8(4) no C(103') C(102') C(109') C(110') . . . . 88.6(5) no C(103') C(104') Ru(1') C(105') . . . . 132.5(4) no C(103') C(104') Ru(1') C(106') . . . . 103.7(3) no C(103') C(104') C(105') C(106') . . . . -2.7(7) no C(103') C(104') C(105') C(115') . . . . 178.5(4) no C(103') C(104') C(113') C(114') . . . . -89.8(5) no C(104) Ru(1) C(101) C(106) . . . . -65.5(3) no C(104) Ru(1) C(101) C(107) . . . . 179.5(5) no C(104) Ru(1) C(102) C(109) . . . . 142.3(5) no C(104) Ru(1) C(103) C(111) . . . . 113.2(5) no C(104) Ru(1) C(105) C(106) . . . . 133.3(4) no C(104) Ru(1) C(105) C(115) . . . . -112.1(6) no C(104) Ru(1) C(106) C(105) . . . . -28.7(3) no C(104) Ru(1) C(106) C(117) . . . . -141.9(5) no C(104) C(103) Ru(1) C(105) . . . . 29.5(3) no C(104) C(103) Ru(1) C(106) . . . . 67.0(3) no C(104) C(103) C(102) C(109) . . . . 179.8(4) no C(104) C(103) C(111) C(112) . . . . 92.1(6) no C(104) C(105) Ru(1) C(106) . . . . -133.3(4) no C(104) C(105) C(106) C(117) . . . . 178.3(5) no C(104) C(105) C(115) C(116) . . . . -88.3(6) no C(104') Ru(1') C(101') C(106') . . . . 65.6(3) no C(104') Ru(1') C(101') C(107') . . . . 179.7(5) no C(104') Ru(1') C(102') C(109') . . . . -142.8(5) no C(104') Ru(1') C(103') C(111') . . . . -114.5(5) no C(104') Ru(1') C(105') C(106') . . . . -133.3(4) no C(104') Ru(1') C(105') C(115') . . . . 112.8(6) no C(104') Ru(1') C(106') C(105') . . . . 28.7(3) no C(104') Ru(1') C(106') C(117') . . . . 142.5(5) no C(104') C(103') Ru(1') C(105') . . . . -29.0(3) no C(104') C(103') Ru(1') C(106') . . . . -66.3(3) no C(104') C(103') C(102') C(109') . . . . 178.3(4) no C(104') C(103') C(111') C(112') . . . . -92.2(6) no C(104') C(105') Ru(1') C(106') . . . . 133.3(4) no C(104') C(105') C(106') C(117') . . . . -178.6(4) no C(104') C(105') C(115') C(116') . . . . 88.3(6) no C(105) Ru(1) C(101) C(106) . . . . -28.6(3) no C(105) Ru(1) C(101) C(107) . . . . -143.6(5) no C(105) Ru(1) C(102) C(109) . . . . 179.7(5) no C(105) Ru(1) C(103) C(111) . . . . 142.7(5) no C(105) Ru(1) C(104) C(113) . . . . 114.8(6) no C(105) Ru(1) C(106) C(117) . . . . -113.2(6) no C(105) C(104) Ru(1) C(106) . . . . 28.8(3) no C(105) C(104) C(103) C(111) . . . . 177.5(4) no C(105) C(104) C(113) C(114) . . . . -91.6(6) no C(105) C(106) C(101) C(107) . . . . -179.2(5) no C(105) C(106) C(117) C(118) . . . . 89.9(6) no C(105') Ru(1') C(101') C(106') . . . . 28.7(3) no C(105') Ru(1') C(101') C(107') . . . . 142.7(5) no C(105') Ru(1') C(102') C(109') . . . . -180.0(5) no C(105') Ru(1') C(103') C(111') . . . . -143.5(5) no C(105') Ru(1') C(104') C(113') . . . . -114.6(5) no C(105') Ru(1') C(106') C(117') . . . . 113.8(6) no C(105') C(104') Ru(1') C(106') . . . . -28.8(3) no C(105') C(104') C(103') C(111') . . . . -176.9(4) no C(105') C(104') C(113') C(114') . . . . 90.6(6) no C(105') C(106') C(101') C(107') . . . . 178.8(5) no C(105') C(106') C(117') C(118') . . . . -89.6(6) no C(106) Ru(1) C(101) C(107) . . . . -115.0(6) no C(106) Ru(1) C(102) C(109) . . . . -142.8(5) no C(106) Ru(1) C(103) C(111) . . . . -179.8(5) no C(106) Ru(1) C(104) C(113) . . . . 143.6(5) no C(106) Ru(1) C(105) C(115) . . . . 114.6(6) no C(106) C(101) C(102) C(109) . . . . -178.9(4) no C(106) C(101) C(107) C(108) . . . . -92.3(6) no C(106) C(105) C(104) C(113) . . . . -176.8(4) no C(106) C(105) C(115) C(116) . . . . 90.9(6) no C(106') Ru(1') C(101') C(107') . . . . 114.0(6) no C(106') Ru(1') C(102') C(109') . . . . 142.7(5) no C(106') Ru(1') C(103') C(111') . . . . 179.2(5) no C(106') Ru(1') C(104') C(113') . . . . -143.4(5) no C(106') Ru(1') C(105') C(115') . . . . -113.9(6) no C(106') C(101') C(102') C(109') . . . . -178.9(4) no C(106') C(101') C(107') C(108') . . . . 92.8(6) no C(106') C(105') C(104') C(113') . . . . 176.8(4) no C(106') C(105') C(115') C(116') . . . . -90.5(6) no C(107) C(101) C(102) C(109) . . . . 0.9(7) no C(107) C(101) C(106) C(117) . . . . 0.6(7) no C(107') C(101') C(102') C(109') . . . . 0.8(7) no C(107') C(101') C(106') C(117') . . . . -0.5(7) no C(109) C(102) C(103) C(111) . . . . -0.2(7) no C(109') C(102') C(103') C(111') . . . . -2.1(7) no C(111) C(103) C(104) C(113) . . . . -2.7(7) no C(111') C(103') C(104') C(113') . . . . 3.6(7) no C(113) C(104) C(105) C(115) . . . . 2.4(7) no C(113') C(104') C(105') C(115') . . . . -2.0(7) no C(115) C(105) C(106) C(117) . . . . -0.9(7) no C(115') C(105') C(106') C(117') . . . . 0.2(7) no C(201) Ru(2) C(202) C(203) . . . . 133.1(5) no C(201) Ru(2) C(202) C(209) . . . . -114.8(6) no C(201) Ru(2) C(203) C(202) . . . . -28.8(3) no C(201) Ru(2) C(203) C(204) . . . . 103.1(3) no C(201) Ru(2) C(203) C(211) . . . . -142.8(6) no C(201) Ru(2) C(204) C(203) . . . . -67.1(3) no C(201) Ru(2) C(204) C(205) . . . . 66.1(3) no C(201) Ru(2) C(204) C(213) . . . . 179.6(5) no C(201) Ru(2) C(205) C(204) . . . . -103.8(3) no C(201) Ru(2) C(205) C(206) . . . . 29.0(3) no C(201) Ru(2) C(205) C(215) . . . . 142.5(6) no C(201) Ru(2) C(206) C(205) . . . . -132.8(4) no C(201) Ru(2) C(206) C(217) . . . . 113.0(6) no C(201) C(202) Ru(2) C(203) . . . . -133.1(5) no C(201) C(202) Ru(2) C(204) . . . . -103.6(3) no C(201) C(202) Ru(2) C(205) . . . . -66.1(3) no C(201) C(202) Ru(2) C(206) . . . . -29.0(3) no C(201) C(202) C(203) C(204) . . . . 2.5(7) no C(201) C(202) C(203) C(211) . . . . -176.7(5) no C(201) C(202) C(209) C(210) . . . . 89.7(6) no C(201) C(206) Ru(2) C(202) . . . . 29.0(3) no C(201) C(206) Ru(2) C(203) . . . . 66.5(3) no C(201) C(206) Ru(2) C(204) . . . . 103.7(3) no C(201) C(206) Ru(2) C(205) . . . . 132.8(4) no C(201) C(206) C(205) C(204) . . . . -2.0(7) no C(201) C(206) C(205) C(215) . . . . 177.2(4) no C(201) C(206) C(217) C(218) . . . . -90.9(6) no C(201') Ru(2') C(202') C(203') . . . . 132.0(4) no C(201') Ru(2') C(202') C(209') . . . . -113.6(6) no C(201') Ru(2') C(203') C(202') . . . . -29.6(3) no C(201') Ru(2') C(203') C(204') . . . . 103.4(3) no C(201') Ru(2') C(203') C(211') . . . . -142.8(5) no C(201') Ru(2') C(204') C(203') . . . . -66.5(3) no C(201') Ru(2') C(204') C(205') . . . . 66.7(3) no C(201') Ru(2') C(204') C(213') . . . . 179.1(5) no C(201') Ru(2') C(205') C(204') . . . . -103.3(3) no C(201') Ru(2') C(205') C(206') . . . . 29.2(3) no C(201') Ru(2') C(205') C(215') . . . . 142.0(5) no C(201') Ru(2') C(206') C(205') . . . . -132.3(4) no C(201') Ru(2') C(206') C(217') . . . . 113.9(5) no C(201') C(202') Ru(2') C(203') . . . . -132.0(4) no C(201') C(202') Ru(2') C(204') . . . . -103.1(3) no C(201') C(202') Ru(2') C(205') . . . . -66.1(3) no C(201') C(202') Ru(2') C(206') . . . . -28.5(3) no C(201') C(202') C(203') C(204') . . . . -2.2(7) no C(201') C(202') C(203') C(211') . . . . 179.5(4) no C(201') C(202') C(209') C(210') . . . . -85.9(6) no C(201') C(206') Ru(2') C(202') . . . . 28.7(3) no C(201') C(206') Ru(2') C(203') . . . . 66.0(3) no C(201') C(206') Ru(2') C(204') . . . . 103.2(3) no C(201') C(206') Ru(2') C(205') . . . . 132.3(4) no C(201') C(206') C(205') C(204') . . . . 1.5(7) no C(201') C(206') C(205') C(215') . . . . 178.9(4) no C(201') C(206') C(217') C(218') . . . . 89.0(6) no C(202) Ru(2) C(201) C(206) . . . . -132.8(5) no C(202) Ru(2) C(201) C(207) . . . . 113.4(7) no C(202) Ru(2) C(203) C(204) . . . . 131.9(5) no C(202) Ru(2) C(203) C(211) . . . . -114.1(7) no C(202) Ru(2) C(204) C(203) . . . . -29.8(3) no C(202) Ru(2) C(204) C(205) . . . . 103.5(3) no C(202) Ru(2) C(204) C(213) . . . . -143.1(6) no C(202) Ru(2) C(205) C(204) . . . . -66.5(3) no C(202) Ru(2) C(205) C(206) . . . . 66.3(3) no C(202) Ru(2) C(205) C(215) . . . . 179.7(6) no C(202) Ru(2) C(206) C(205) . . . . -103.8(3) no C(202) Ru(2) C(206) C(217) . . . . 142.0(6) no C(202) C(201) Ru(2) C(203) . . . . 29.0(3) no C(202) C(201) Ru(2) C(204) . . . . 66.5(3) no C(202) C(201) Ru(2) C(205) . . . . 103.9(3) no C(202) C(201) Ru(2) C(206) . . . . 132.8(5) no C(202) C(201) C(206) C(205) . . . . 2.6(7) no C(202) C(201) C(206) C(217) . . . . -176.5(4) no C(202) C(201) C(207) C(208) . . . . 91.1(7) no C(202) C(203) Ru(2) C(204) . . . . -131.9(5) no C(202) C(203) Ru(2) C(205) . . . . -103.0(3) no C(202) C(203) Ru(2) C(206) . . . . -65.9(3) no C(202) C(203) C(204) C(205) . . . . -1.9(7) no C(202) C(203) C(204) C(213) . . . . 176.4(4) no C(202) C(203) C(211) C(212) . . . . -91.3(7) no C(202') Ru(2') C(201') C(206') . . . . -133.5(4) no C(202') Ru(2') C(201') C(207') . . . . 112.9(6) no C(202') Ru(2') C(203') C(204') . . . . 133.1(4) no C(202') Ru(2') C(203') C(211') . . . . -113.2(6) no C(202') Ru(2') C(204') C(203') . . . . -28.9(3) no C(202') Ru(2') C(204') C(205') . . . . 104.3(3) no C(202') Ru(2') C(204') C(213') . . . . -143.3(5) no C(202') Ru(2') C(205') C(204') . . . . -65.9(3) no C(202') Ru(2') C(205') C(206') . . . . 66.6(3) no C(202') Ru(2') C(205') C(215') . . . . 179.4(5) no C(202') Ru(2') C(206') C(205') . . . . -103.5(3) no C(202') Ru(2') C(206') C(217') . . . . 142.7(5) no C(202') C(201') Ru(2') C(203') . . . . 29.4(3) no C(202') C(201') Ru(2') C(204') . . . . 66.8(3) no C(202') C(201') Ru(2') C(205') . . . . 104.0(3) no C(202') C(201') Ru(2') C(206') . . . . 133.5(4) no C(202') C(201') C(206') C(205') . . . . -1.0(7) no C(202') C(201') C(206') C(217') . . . . -179.7(4) no C(202') C(201') C(207') C(208') . . . . -91.1(5) no C(202') C(203') Ru(2') C(204') . . . . -133.1(4) no C(202') C(203') Ru(2') C(205') . . . . -104.3(3) no C(202') C(203') Ru(2') C(206') . . . . -66.7(3) no C(202') C(203') C(204') C(205') . . . . 2.7(7) no C(202') C(203') C(204') C(213') . . . . -178.6(4) no C(202') C(203') C(211') C(212') . . . . 88.2(6) no C(203) Ru(2) C(201) C(206) . . . . -103.8(3) no C(203) Ru(2) C(201) C(207) . . . . 142.4(6) no C(203) Ru(2) C(202) C(209) . . . . 112.1(6) no C(203) Ru(2) C(204) C(205) . . . . 133.2(5) no C(203) Ru(2) C(204) C(213) . . . . -113.3(6) no C(203) Ru(2) C(205) C(204) . . . . -28.8(3) no C(203) Ru(2) C(205) C(206) . . . . 104.0(3) no C(203) Ru(2) C(205) C(215) . . . . -142.5(6) no C(203) Ru(2) C(206) C(205) . . . . -66.3(3) no C(203) Ru(2) C(206) C(217) . . . . 179.5(5) no C(203) C(202) Ru(2) C(204) . . . . 29.5(3) no C(203) C(202) Ru(2) C(205) . . . . 67.0(3) no C(203) C(202) Ru(2) C(206) . . . . 104.2(3) no C(203) C(202) C(201) C(206) . . . . -2.8(7) no C(203) C(202) C(201) C(207) . . . . 176.5(5) no C(203) C(202) C(209) C(210) . . . . -91.9(6) no C(203) C(204) Ru(2) C(205) . . . . -133.2(5) no C(203) C(204) Ru(2) C(206) . . . . -104.3(3) no C(203) C(204) C(205) C(206) . . . . 1.7(7) no C(203) C(204) C(205) C(215) . . . . -177.5(4) no C(203) C(204) C(213) C(214) . . . . 90.6(6) no C(203') Ru(2') C(201') C(206') . . . . -104.1(3) no C(203') Ru(2') C(201') C(207') . . . . 142.3(5) no C(203') Ru(2') C(202') C(209') . . . . 114.4(6) no C(203') Ru(2') C(204') C(205') . . . . 133.1(4) no C(203') Ru(2') C(204') C(213') . . . . -114.5(6) no C(203') Ru(2') C(205') C(204') . . . . -28.8(3) no C(203') Ru(2') C(205') C(206') . . . . 103.7(3) no C(203') Ru(2') C(205') C(215') . . . . -143.5(5) no C(203') Ru(2') C(206') C(205') . . . . -66.3(3) no C(203') Ru(2') C(206') C(217') . . . . 179.9(5) no C(203') C(202') Ru(2') C(204') . . . . 28.9(3) no C(203') C(202') Ru(2') C(205') . . . . 65.9(3) no C(203') C(202') Ru(2') C(206') . . . . 103.5(3) no C(203') C(202') C(201') C(206') . . . . 1.3(7) no C(203') C(202') C(201') C(207') . . . . 179.0(4) no C(203') C(202') C(209') C(210') . . . . 94.0(6) no C(203') C(204') Ru(2') C(205') . . . . -133.1(4) no C(203') C(204') Ru(2') C(206') . . . . -103.8(3) no C(203') C(204') C(205') C(206') . . . . -2.3(7) no C(203') C(204') C(205') C(215') . . . . -179.7(4) no C(203') C(204') C(213') C(214') . . . . -93.1(6) no C(204) Ru(2) C(201) C(206) . . . . -66.4(3) no C(204) Ru(2) C(201) C(207) . . . . 179.8(6) no C(204) Ru(2) C(202) C(209) . . . . 141.6(6) no C(204) Ru(2) C(203) C(211) . . . . 114.1(7) no C(204) Ru(2) C(205) C(206) . . . . 132.8(5) no C(204) Ru(2) C(205) C(215) . . . . -113.7(7) no C(204) Ru(2) C(206) C(205) . . . . -29.1(3) no C(204) Ru(2) C(206) C(217) . . . . -143.3(6) no C(204) C(203) Ru(2) C(205) . . . . 28.9(3) no C(204) C(203) Ru(2) C(206) . . . . 65.9(3) no C(204) C(203) C(202) C(209) . . . . -175.8(4) no C(204) C(203) C(211) C(212) . . . . 89.5(7) no C(204) C(205) Ru(2) C(206) . . . . -132.8(5) no C(204) C(205) C(206) C(217) . . . . 177.1(4) no C(204) C(205) C(215) C(216) . . . . -90.1(6) no C(204') Ru(2') C(201') C(206') . . . . -66.8(3) no C(204') Ru(2') C(201') C(207') . . . . 179.7(5) no C(204') Ru(2') C(202') C(209') . . . . 143.3(5) no C(204') Ru(2') C(203') C(211') . . . . 113.7(6) no C(204') Ru(2') C(205') C(206') . . . . 132.5(4) no C(204') Ru(2') C(205') C(215') . . . . -114.6(6) no C(204') Ru(2') C(206') C(205') . . . . -29.0(3) no C(204') Ru(2') C(206') C(217') . . . . -142.8(5) no C(204') C(203') Ru(2') C(205') . . . . 28.8(3) no C(204') C(203') Ru(2') C(206') . . . . 66.4(3) no C(204') C(203') C(202') C(209') . . . . 178.0(4) no C(204') C(203') C(211') C(212') . . . . -90.2(6) no C(204') C(205') Ru(2') C(206') . . . . -132.5(4) no C(204') C(205') C(206') C(217') . . . . -179.8(4) no C(204') C(205') C(215') C(216') . . . . 90.6(5) no C(205) Ru(2) C(201) C(206) . . . . -29.0(3) no C(205) Ru(2) C(201) C(207) . . . . -142.8(6) no C(205) Ru(2) C(202) C(209) . . . . 179.1(5) no C(205) Ru(2) C(203) C(211) . . . . 142.9(6) no C(205) Ru(2) C(204) C(213) . . . . 113.5(6) no C(205) Ru(2) C(206) C(217) . . . . -114.1(6) no C(205) C(204) Ru(2) C(206) . . . . 28.9(3) no C(205) C(204) C(203) C(211) . . . . 177.3(5) no C(205) C(204) C(213) C(214) . . . . -91.0(6) no C(205) C(206) C(201) C(207) . . . . -176.8(5) no C(205) C(206) C(217) C(218) . . . . 90.0(6) no C(205') Ru(2') C(201') C(206') . . . . -29.5(3) no C(205') Ru(2') C(201') C(207') . . . . -143.1(5) no C(205') Ru(2') C(202') C(209') . . . . -179.7(5) no C(205') Ru(2') C(203') C(211') . . . . 142.5(5) no C(205') Ru(2') C(204') C(213') . . . . 112.4(6) no C(205') Ru(2') C(206') C(217') . . . . -113.8(5) no C(205') C(204') Ru(2') C(206') . . . . 29.4(3) no C(205') C(204') C(203') C(211') . . . . -179.0(4) no C(205') C(204') C(213') C(214') . . . . 85.6(6) no C(205') C(206') C(201') C(207') . . . . -178.6(4) no C(205') C(206') C(217') C(218') . . . . -89.7(6) no C(206) Ru(2) C(201) C(207) . . . . -113.8(7) no C(206) Ru(2) C(202) C(209) . . . . -143.8(6) no C(206) Ru(2) C(203) C(211) . . . . -179.9971 no C(206) Ru(2) C(204) C(213) . . . . 142.4(6) no C(206) Ru(2) C(205) C(215) . . . . 113.5(6) no C(206) C(201) C(202) C(209) . . . . 175.5(4) no C(206) C(201) C(207) C(208) . . . . -89.6(7) no C(206) C(205) C(204) C(213) . . . . -176.6(4) no C(206) C(205) C(215) C(216) . . . . 90.7(6) no C(206') Ru(2') C(201') C(207') . . . . -113.6(6) no C(206') Ru(2') C(202') C(209') . . . . -142.1(5) no C(206') Ru(2') C(203') C(211') . . . . -179.9(5) no C(206') Ru(2') C(204') C(213') . . . . 141.8(5) no C(206') Ru(2') C(205') C(215') . . . . 112.8(6) no C(206') C(201') C(202') C(209') . . . . -178.8(4) no C(206') C(201') C(207') C(208') . . . . 86.6(5) no C(206') C(205') C(204') C(213') . . . . 179.0(4) no C(206') C(205') C(215') C(216') . . . . -86.8(5) no C(207) C(201) C(202) C(209) . . . . -5.2(7) no C(207) C(201) C(206) C(217) . . . . 4.1(7) no C(207') C(201') C(202') C(209') . . . . -1.2(7) no C(207') C(201') C(206') C(217') . . . . 2.7(7) no C(209) C(202) C(203) C(211) . . . . 4.9(7) no C(209') C(202') C(203') C(211') . . . . -0.3(7) no C(211) C(203) C(204) C(213) . . . . -4.4(7) no C(211') C(203') C(204') C(213') . . . . -0.3(7) no C(213) C(204) C(205) C(215) . . . . 4.2(7) no C(213') C(204') C(205') C(215') . . . . 1.6(7) no C(215) C(205) C(206) C(217) . . . . -3.7(7) no C(215') C(205') C(206') C(217') . . . . -2.3(7) no #--------------------------------------------------------------------------- #-- #===END data_rxb3 _database_code_CSD 186314 #--------------------------------------------------------------------------- #-- _audit_creation_date '2002-02-26' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; Refinement by David Hockless Report by David Hockless Sept 1994 Cif editted by Tony Willis (hence e-mail address) for Martin Bennett Mar 2002 2002-03-19 passes checkcif with some warnings. ; #--------------------------------------------------------------------------- #-- _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; DIRDIF92 PATTY (Beurskens, 1992) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #--------------------------------------------------------------------------- #-- _cell_length_a 8.698(2) _cell_length_b 14.618(4) _cell_length_c 9.613(2) _cell_angle_alpha 90 _cell_angle_beta 99.01(2) _cell_angle_gamma 90 _cell_volume 1207.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13.5 _cell_measurement_theta_max 19.5 #--------------------------------------------------------------------------- #-- _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/m ' _symmetry_Int_Tables_number 11 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y, -z' ' -x, -y, -z' ' +x,1/2-y, +z' #--------------------------------------------------------------------------- #-- _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'block' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.28 _exptl_crystal_density_diffrn 1.410 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 512.50 _chemical_formula_analytical ? _chemical_formula_sum 'C21 H41 Cl2 O P Ru ' _chemical_formula_moiety 'C21 H39 Cl2 P Ru, H2 O' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 536.00 _exptl_absorpt_coefficient_mu 0.945 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max .768 _exptl_absorpt_correction_T_min .739 _exptl_special_details ; The scan width was (0.90+0.34tan\q)\% with an \w scan speed of 2\% per minute (up to 5 scans to achieve I/\s(I) > 10). 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 296.2 _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 'Rigaku AFC6S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.35 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 1 1 1 2 0 1 0 3 _diffrn_reflns_number 2399 _reflns_number_total 2246 _reflns_number_gt 2008 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.02880 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.14 _diffrn_reflns_theta_max 25.07 _diffrn_reflns_theta_full 25. _diffrn_measured_fraction_theta_max 1. _diffrn_measured_fraction_theta_full 1. _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.01685 _diffrn_orient_matrix_UB_12 -0.01616 _diffrn_orient_matrix_UB_13 0.10234 _diffrn_orient_matrix_UB_21 0.00908 _diffrn_orient_matrix_UB_22 0.06641 _diffrn_orient_matrix_UB_23 0.02489 _diffrn_orient_matrix_UB_31 -0.11483 _diffrn_orient_matrix_UB_32 0.00288 _diffrn_orient_matrix_UB_33 0.00028 #--------------------------------------------------------------------------- #-- 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 42 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 82 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl 0 4 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 2 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru 0 2 -1.420 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 2 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(1) 0.56647(4) 0.7500 0.69718(4) 0.0279(1) 1. ST Uani d ? Cl(1) 0.6912(1) 0.63267(7) 0.5769(1) 0.0601(3) 1.000 . Uani d ? P(1) 0.8079(2) 0.7500 0.8446(1) 0.0554(5) 1. ST Uani d ? O(1) 0.3397(6) 0.2500 0.7112(4) 0.128(2) 1. ST Uani d ? C(1) 0.4182(3) 0.7010(2) 0.8473(3) 0.0291(8) 1.000 . Uani d ? C(2) 0.3791(3) 0.6529(2) 0.7188(3) 0.0311(9) 1.000 . Uani d ? C(3) 0.3324(3) 0.7016(2) 0.5889(3) 0.0335(9) 1.000 . Uani d ? C(4) 0.4577(4) 0.6487(2) 0.9856(3) 0.045(1) 1.000 . Uani d ? C(5) 0.3827(4) 0.5489(2) 0.7167(4) 0.051(1) 1.000 . Uani d ? C(6) 0.2957(4) 0.6492(3) 0.4515(3) 0.055(1) 1.000 . Uani d ? C(7) 0.3185(4) 0.6269(3) 1.0562(3) 0.059(1) 1.000 . Uani d ? C(8) 0.2312(5) 0.5039(2) 0.7313(4) 0.072(1) 1.000 . Uani d ? C(9) 0.1286(4) 0.6262(3) 0.4052(4) 0.074(1) 1.000 . Uani d ? C(10) 0.9760(5) 0.7500 0.7550(5) 0.055(2) 1. ST Uani d ? C(11) 0.847(1) 0.8746(7) 0.924(1) 0.083(4) 0.500 . Uani d ? C(11') 0.848(1) 0.6867(8) 0.993(1) 0.089(4) 0.500 . Uani d ? H(01) 0.3319 0.1933 0.6264 0.193 1.000 . Uiso c ? H(4b) 0.5063 0.5928 0.9669 0.054 1.000 . Uiso c ? H(4a) 0.5284 0.6846 1.0485 0.054 1.000 . Uiso c ? H(5b) 0.4116 0.5299 0.6298 0.062 1.000 . Uiso c ? H(5a) 0.4590 0.5288 0.7922 0.062 1.000 . Uiso c ? H(6b) 0.3296 0.6851 0.3798 0.066 1.000 . Uiso c ? H(6a) 0.3527 0.5935 0.4619 0.066 1.000 . Uiso c ? H(7b) 0.3520 0.5949 1.1416 0.070 1.000 . Uiso c ? H(7c) 0.2474 0.5900 0.9954 0.070 1.000 . Uiso c ? H(7a) 0.2687 0.6822 1.0760 0.070 1.000 . Uiso c ? H(8b) 0.2432 0.4394 0.7296 0.086 1.000 . Uiso c ? H(8c) 0.1537 0.5223 0.6555 0.086 1.000 . Uiso c ? H(8a) 0.2007 0.5217 0.8180 0.086 1.000 . Uiso c ? H(9b) 0.1181 0.5924 0.3198 0.089 1.000 . Uiso c ? H(9c) 0.0696 0.6810 0.3904 0.089 1.000 . Uiso c ? H(9a) 0.0916 0.5906 0.4757 0.089 1.000 . Uiso c ? H(10b) 0.9703 0.8186 0.7227 0.066 1.000 . Uiso c ? H(10a) 1.0723 0.7500 0.8233 0.066 1. S Uiso d ? H(11b) 0.7623 0.8931 0.9686 0.099 0.500 . Uiso d ? H(11c) 0.8587 0.9163 0.8504 0.099 0.500 . Uiso d ? H11'a 0.9482 0.7025 1.0418 0.107 0.500 . Uiso d ? H11'b 0.7721 0.6985 1.0521 0.107 0.500 . Uiso d ? H11'c 0.8463 0.6236 0.9694 0.107 0.500 . Uiso d ? H(11a) 0.9400 0.8743 0.9911 0.099 0.500 . Uiso d ? 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) 0.0279(2) 0.0305(2) 0.0254(2) 0.0000 0.0047(1) 0.0000 Cl(1) 0.0496(6) 0.0602(7) 0.0740(7) 0.0014(5) 0.0213(5) -0.0286(6) P(1) 0.0277(7) 0.098(1) 0.0400(8) 0.0000 0.0041(6) 0.0000 O(1) 0.183(5) 0.155(5) 0.042(3) 0.0000 0.002(3) 0.0000 C(1) 0.024(2) 0.036(2) 0.029(2) 0.003(1) 0.006(1) 0.005(1) C(2) 0.027(2) 0.029(2) 0.037(2) -0.001(1) 0.006(1) -0.002(2) C(3) 0.025(2) 0.046(2) 0.029(2) -0.003(1) 0.004(1) -0.009(2) C(4) 0.045(2) 0.052(2) 0.038(2) 0.003(2) 0.006(2) 0.014(2) C(5) 0.054(2) 0.033(2) 0.065(3) -0.001(2) 0.005(2) -0.005(2) C(6) 0.050(2) 0.074(3) 0.039(2) -0.008(2) 0.002(2) -0.021(2) C(7) 0.063(3) 0.070(3) 0.046(2) 0.005(2) 0.018(2) 0.018(2) C(8) 0.097(3) 0.042(2) 0.083(3) -0.023(2) 0.035(3) -0.006(2) C(9) 0.064(3) 0.096(4) 0.058(3) -0.019(3) -0.004(2) -0.028(3) C(10) 0.031(3) 0.057(4) 0.077(4) 0.0000 0.011(3) 0.0000 C(11) 0.038(5) 0.11(1) 0.099(9) -0.022(6) 0.016(6) -0.069(7) C(11') 0.035(5) 0.16(1) 0.067(7) 0.019(7) -0.003(5) 0.038(7) #--------------------------------------------------------------------------- #-- _refine_special_details ; The PMe~3~ group is disordered across the crystallographic mirror plane. P(1) and C(10) lie so close to the mirror, however, they have been held at y = .75, though the displacement parameters are moderately anisotropic. Presumably they should be on opposite sides of the plane from each other as a leveraging effect leads to C(11) being split over two sites. H atoms included at calculated positions, except for water and those on C(10), which were located in difference maps and not refined. ; _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) + 0.0000|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 2008 _refine_ls_number_parameters 133 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0280 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0240 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 3.370 _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.44 _refine_diff_density_max 0.58 #--------------------------------------------------------------------------- #-- _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) 2.4181(9) . . yes Ru(1) Cl(1) 2.4181(9) . 4_565 yes Ru(1) P(1) 2.343(1) . . yes Ru(1) C(1) 2.200(3) . . yes Ru(1) C(1) 2.200(3) . 4_565 yes Ru(1) C(2) 2.196(3) . . yes Ru(1) C(2) 2.196(3) . 4_565 yes Ru(1) C(3) 2.251(3) . . yes Ru(1) C(3) 2.251(3) . 4_565 yes P(1) C(10) 1.810(5) . . yes P(1) C(11) 1.98(1) . . yes P(1) C(11) 1.98(1) . 4_565 yes P(1) C(11') 1.69(1) . . yes P(1) C(11') 1.69(1) . 4_565 yes O(1) H(01) 1.16 . . no O(1) H(01) 1.16 . 4 no C(1) C(1) 1.431(6) . 4_565 yes C(1) C(2) 1.416(4) . . yes C(1) C(4) 1.526(4) . . yes C(2) C(3) 1.440(4) . . yes C(2) C(5) 1.521(4) . . yes C(3) C(3) 1.416(6) . 4_565 yes C(3) C(6) 1.516(4) . . yes C(4) C(7) 1.512(4) . . yes C(4) H(4b) 0.95 . . no C(4) H(4a) 0.95 . . no C(5) C(8) 1.498(4) . . yes C(5) H(5b) 0.95 . . no C(5) H(5a) 0.95 . . no C(6) C(9) 1.490(4) . . yes C(6) H(6b) 0.95 . . no C(6) H(6a) 0.95 . . no C(7) H(7b) 0.95 . . no C(7) H(7c) 0.95 . . no C(7) H(7a) 0.95 . . no C(8) H(8b) 0.95 . . no C(8) H(8c) 0.95 . . no C(8) H(8a) 0.95 . . no C(9) H(9b) 0.95 . . no C(9) H(9c) 0.95 . . no C(9) H(9a) 0.95 . . no C(10) H(10b) 1.05 . . no C(10) H(10a) 0.98 . . no C(11) C(11') 1.12(1) . 4_565 no C(11) H(11b) 0.95 . . no C(11) H(11c) 0.95 . . no C(11) H(11a) 0.95 . . no C(11') H11'a 0.95 . . no C(11') H11'b 0.95 . . no C(11') H11'c 0.95 . . 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(1) 90.35(5) . . 4_565 yes Cl(1) Ru(1) P(1) 82.11(3) . . . yes Cl(1) Ru(1) C(1) 115.83(8) . . . yes Cl(1) Ru(1) C(1) 153.79(8) . . 4_565 yes Cl(1) Ru(1) C(2) 88.96(8) . . . yes Cl(1) Ru(1) C(2) 154.03(8) . . 4_565 yes Cl(1) Ru(1) C(3) 89.81(7) . . . yes Cl(1) Ru(1) C(3) 116.28(8) . . 4_565 yes Cl(1) Ru(1) P(1) 82.11(3) 4_565 . . yes Cl(1) Ru(1) C(1) 153.79(8) 4_565 . . yes Cl(1) Ru(1) C(1) 115.83(8) 4_565 . 4_565 yes Cl(1) Ru(1) C(2) 154.03(8) 4_565 . . yes Cl(1) Ru(1) C(2) 88.96(8) 4_565 . 4_565 yes Cl(1) Ru(1) C(3) 116.28(8) 4_565 . . yes Cl(1) Ru(1) C(3) 89.81(7) 4_565 . 4_565 yes P(1) Ru(1) C(1) 99.51(8) . . . yes P(1) Ru(1) C(1) 99.51(8) . . 4_565 yes P(1) Ru(1) C(2) 123.43(8) . . . yes P(1) Ru(1) C(2) 123.43(8) . . 4_565 yes P(1) Ru(1) C(3) 160.08(8) . . . yes P(1) Ru(1) C(3) 160.08(8) . . 4_565 yes C(1) Ru(1) C(1) 38.0(1) . . 4_565 yes C(1) Ru(1) C(2) 37.6(1) . . . yes C(1) Ru(1) C(2) 68.2(1) . . 4_565 yes C(1) Ru(1) C(3) 67.7(1) . . . yes C(1) Ru(1) C(3) 79.9(1) . . 4_565 yes C(1) Ru(1) C(2) 68.2(1) 4_565 . . yes C(1) Ru(1) C(2) 37.6(1) 4_565 . 4_565 yes C(1) Ru(1) C(3) 79.9(1) 4_565 . . yes C(1) Ru(1) C(3) 67.7(1) 4_565 . 4_565 yes C(2) Ru(1) C(2) 80.6(2) . . 4_565 yes C(2) Ru(1) C(3) 37.8(1) . . . yes C(2) Ru(1) C(3) 67.4(1) . . 4_565 yes C(2) Ru(1) C(3) 67.4(1) 4_565 . . yes C(2) Ru(1) C(3) 37.8(1) 4_565 . 4_565 yes C(3) Ru(1) C(3) 36.7(2) . . 4_565 yes Ru(1) P(1) C(10) 115.2(2) . . . yes Ru(1) P(1) C(11) 108.5(3) . . . yes Ru(1) P(1) C(11') 123.9(4) . . . yes C(10) P(1) C(11) 94.5(3) . . . yes C(10) P(1) C(11') 109.1(4) . . . yes C(11) P(1) C(11') 100.2(6) . . . yes H(01) O(1) H(01) 91.5 . . 4 no Ru(1) C(1) C(1) 71.02(7) . . 4_565 yes Ru(1) C(1) C(2) 71.1(2) . . . yes Ru(1) C(1) C(4) 131.2(2) . . . yes C(1) C(1) C(2) 119.8(2) 4_565 . . yes C(1) C(1) C(4) 120.1(2) 4_565 . . yes C(2) C(1) C(4) 120.1(3) . . . yes Ru(1) C(2) C(1) 71.4(2) . . . yes Ru(1) C(2) C(3) 73.2(2) . . . yes Ru(1) C(2) C(5) 128.9(2) . . . yes C(1) C(2) C(3) 120.5(3) . . . yes C(1) C(2) C(5) 120.4(3) . . . yes C(3) C(2) C(5) 119.1(3) . . . yes Ru(1) C(3) C(2) 69.0(2) . . . yes Ru(1) C(3) C(3) 71.67(8) . . 4_565 yes Ru(1) C(3) C(6) 127.8(2) . . . yes C(2) C(3) C(3) 119.6(2) . . 4_565 yes C(2) C(3) C(6) 119.9(3) . . . yes C(3) C(3) C(6) 120.3(2) 4_565 . . yes C(1) C(4) C(7) 114.2(3) . . . yes C(1) C(4) H(4b) 108.3 . . . no C(1) C(4) H(4a) 108.3 . . . no C(7) C(4) H(4b) 108.3 . . . no C(7) C(4) H(4a) 108.3 . . . no H(4b) C(4) H(4a) 109.5 . . . no C(2) C(5) C(8) 114.6(3) . . . yes C(2) C(5) H(5b) 108.2 . . . no C(2) C(5) H(5a) 108.2 . . . no C(8) C(5) H(5b) 108.2 . . . no C(8) C(5) H(5a) 108.2 . . . no H(5b) C(5) H(5a) 109.5 . . . no C(3) C(6) C(9) 115.9(3) . . . yes C(3) C(6) H(6b) 107.8 . . . no C(3) C(6) H(6a) 107.8 . . . no C(9) C(6) H(6b) 107.8 . . . no C(9) C(6) H(6a) 107.8 . . . no H(6b) C(6) H(6a) 109.5 . . . no C(4) C(7) H(7b) 109.5 . . . no C(4) C(7) H(7c) 109.5 . . . no C(4) C(7) H(7a) 109.5 . . . no H(7b) C(7) H(7c) 109.5 . . . no H(7b) C(7) H(7a) 109.5 . . . no H(7c) C(7) H(7a) 109.5 . . . no C(5) C(8) H(8b) 109.5 . . . no C(5) C(8) H(8c) 109.5 . . . no C(5) C(8) H(8a) 109.5 . . . no H(8b) C(8) H(8c) 109.5 . . . no H(8b) C(8) H(8a) 109.5 . . . no H(8c) C(8) H(8a) 109.5 . . . no C(6) C(9) H(9b) 109.5 . . . no C(6) C(9) H(9c) 109.5 . . . no C(6) C(9) H(9a) 109.5 . . . no H(9b) C(9) H(9c) 109.5 . . . no H(9b) C(9) H(9a) 109.5 . . . no H(9c) C(9) H(9a) 109.5 . . . no P(1) C(10) H(10b) 97.8 . . . no P(1) C(10) H(10b) 97.8 . . 4_565 no P(1) C(10) H(10a) 110.5 . . . no H(10b) C(10) H(10b) 146.0 . . 4_565 no H(10b) C(10) H(10a) 101.2 . . . no H(10b) C(10) H(10a) 101.2 4_565 . . no P(1) C(11) H(11b) 109.5 . . . no P(1) C(11) H(11c) 109.5 . . . no P(1) C(11) H(11a) 109.5 . . . no H(11b) C(11) H(11c) 109.4 . . . no H(11b) C(11) H(11a) 109.5 . . . no H(11c) C(11) H(11a) 109.5 . . . no P(1) C(11') H11'a 109.5 . . . no P(1) C(11') H11'b 109.5 . . . no P(1) C(11') H11'c 109.4 . . . no H11'a C(11') H11'b 109.5 . . . no H11'a C(11') H11'c 109.5 . . . no H11'b C(11') H11'c 109.5 . . . 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(1) O(1) 3.233(3) . 2_656 no O(1) C(4) 3.491(5) . 2_647 no O(1) C(4) 3.491(5) . 3_667 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) P(1) C(11) C(11') . . . 4_565 123.6(9) no Ru(1) P(1) C(11) C(11') . . 4_565 . -123.6(9) no Ru(1) P(1) C(11') C(11) . . . 4_565 72(1) no Ru(1) P(1) C(11') C(11) . . 4_565 . -72(1) no Ru(1) C(1) C(1) C(2) . . 4_565 4_565 53.6(2) no Ru(1) C(1) C(1) C(4) . . 4_565 4_565 -127.3(2) no Ru(1) C(1) C(2) C(3) . . . . -56.5(2) no Ru(1) C(1) C(2) C(5) . . . . 124.8(3) no Ru(1) C(1) C(4) C(7) . . . . -179.2(2) no Ru(1) C(1) C(1) C(2) . 4_565 . . -53.6(2) no Ru(1) C(1) C(1) C(4) . 4_565 . . 127.3(2) no Ru(1) C(1) C(2) C(3) . 4_565 4_565 4_565 56.5(2) no Ru(1) C(1) C(2) C(5) . 4_565 4_565 4_565 -124.8(3) no Ru(1) C(1) C(4) C(7) . 4_565 4_565 4_565 179.2(2) no Ru(1) C(2) C(1) C(1) . . . 4_565 53.6(1) no Ru(1) C(2) C(1) C(4) . . . . -127.3(3) no Ru(1) C(2) C(3) C(3) . . . 4_565 -52.7(1) no Ru(1) C(2) C(3) C(6) . . . . 122.5(3) no Ru(1) C(2) C(5) C(8) . . . . -178.7(2) no Ru(1) C(2) C(1) C(1) . 4_565 4_565 . -53.6(1) no Ru(1) C(2) C(1) C(4) . 4_565 4_565 4_565 127.3(3) no Ru(1) C(2) C(3) C(3) . 4_565 4_565 . 52.7(1) no Ru(1) C(2) C(3) C(6) . 4_565 4_565 4_565 -122.5(3) no Ru(1) C(2) C(5) C(8) . 4_565 4_565 4_565 178.7(2) no Ru(1) C(3) C(2) C(1) . . . . 55.6(2) no Ru(1) C(3) C(2) C(5) . . . . -125.6(3) no Ru(1) C(3) C(3) C(2) . . 4_565 4_565 -51.5(2) no Ru(1) C(3) C(3) C(6) . . 4_565 4_565 123.7(2) no Ru(1) C(3) C(6) C(9) . . . . -180.0(3) no Ru(1) C(3) C(2) C(1) . 4_565 4_565 4_565 -55.6(2) no Ru(1) C(3) C(2) C(5) . 4_565 4_565 4_565 125.6(3) no Ru(1) C(3) C(3) C(2) . 4_565 . . 51.5(2) no Ru(1) C(3) C(3) C(6) . 4_565 . . -123.7(2) no Ru(1) C(3) C(6) C(9) . 4_565 4_565 4_565 180.0(3) no Cl(1) Ru(1) P(1) C(10) . . . . 45.73(3) no Cl(1) Ru(1) P(1) C(11) . . . . 150.2(3) no Cl(1) Ru(1) P(1) C(11) . . . 4_565 -58.7(3) no Cl(1) Ru(1) P(1) C(11') . . . . -93.1(4) no Cl(1) Ru(1) P(1) C(11') . . . 4_565 -175.5(4) no Cl(1) Ru(1) C(1) C(1) . . . 4_565 179.09(6) no Cl(1) Ru(1) C(1) C(2) . . . . -48.5(2) no Cl(1) Ru(1) C(1) C(4) . . . . 65.3(3) no Cl(1) Ru(1) C(1) C(1) . . 4_565 . -1.9(1) no Cl(1) Ru(1) C(1) C(2) . . 4_565 4_565 -134.3(2) no Cl(1) Ru(1) C(1) C(4) . . 4_565 4_565 111.9(3) no Cl(1) Ru(1) C(2) C(1) . . . . 137.6(2) no Cl(1) Ru(1) C(2) C(3) . . . . -91.0(2) no Cl(1) Ru(1) C(2) C(5) . . . . 23.1(3) no Cl(1) Ru(1) C(2) C(1) . . 4_565 4_565 133.8(2) no Cl(1) Ru(1) C(2) C(3) . . 4_565 4_565 2.4(3) no Cl(1) Ru(1) C(2) C(5) . . 4_565 4_565 -111.7(3) no Cl(1) Ru(1) C(3) C(2) . . . . 88.5(2) no Cl(1) Ru(1) C(3) C(3) . . . 4_565 -138.25(3) no Cl(1) Ru(1) C(3) C(6) . . . . -23.6(3) no Cl(1) Ru(1) C(3) C(2) . . 4_565 4_565 -178.8(1) no Cl(1) Ru(1) C(3) C(3) . . 4_565 . 47.96(4) no Cl(1) Ru(1) C(3) C(6) . . 4_565 4_565 -66.6(3) no P(1) Ru(1) C(1) C(1) . . . 4_565 93.30(3) no P(1) Ru(1) C(1) C(2) . . . . -134.3(2) no P(1) Ru(1) C(1) C(4) . . . . -20.5(3) no P(1) Ru(1) C(1) C(1) . . 4_565 . -93.30(3) no P(1) Ru(1) C(1) C(2) . . 4_565 4_565 134.3(2) no P(1) Ru(1) C(1) C(4) . . 4_565 4_565 20.5(3) no P(1) Ru(1) C(2) C(1) . . . . 57.8(2) no P(1) Ru(1) C(2) C(3) . . . . -170.9(1) no P(1) Ru(1) C(2) C(5) . . . . -56.7(3) no P(1) Ru(1) C(2) C(1) . . 4_565 4_565 -57.8(2) no P(1) Ru(1) C(2) C(3) . . 4_565 4_565 170.9(1) no P(1) Ru(1) C(2) C(5) . . 4_565 4_565 56.7(3) no P(1) Ru(1) C(3) C(2) . . . . 22.9(3) no P(1) Ru(1) C(3) C(3) . . . 4_565 156.1(2) no P(1) Ru(1) C(3) C(6) . . . . -89.3(4) no P(1) Ru(1) C(3) C(2) . . 4_565 4_565 -22.9(3) no P(1) Ru(1) C(3) C(3) . . 4_565 . -156.1(2) no P(1) Ru(1) C(3) C(6) . . 4_565 4_565 89.3(4) no C(1) Ru(1) P(1) C(10) . . . . 160.74(7) no C(1) Ru(1) P(1) C(11) . . . . -94.8(3) no C(1) Ru(1) P(1) C(11) . . . 4_565 56.3(3) no C(1) Ru(1) P(1) C(11') . . . . 21.9(4) no C(1) Ru(1) P(1) C(11') . . . 4_565 -60.5(4) no C(1) Ru(1) C(1) C(2) . . 4_565 4_565 -132.4(2) no C(1) Ru(1) C(1) C(4) . . 4_565 4_565 113.8(3) no C(1) Ru(1) C(2) C(3) . . . . 131.4(2) no C(1) Ru(1) C(2) C(5) . . . . -114.5(4) no C(1) Ru(1) C(2) C(3) . . 4_565 4_565 -102.1(2) no C(1) Ru(1) C(2) C(5) . . 4_565 4_565 143.8(3) no C(1) Ru(1) C(3) C(2) . . . . -29.6(2) no C(1) Ru(1) C(3) C(3) . . . 4_565 103.56(9) no C(1) Ru(1) C(3) C(6) . . . . -141.8(3) no C(1) Ru(1) C(3) C(2) . . 4_565 4_565 67.2(2) no C(1) Ru(1) C(3) C(3) . . 4_565 . -65.99(8) no C(1) Ru(1) C(3) C(6) . . 4_565 4_565 179.4(3) no C(1) C(1) Ru(1) C(2) . 4_565 . . 29.02(9) no C(1) C(1) Ru(1) C(2) . 4_565 . 4_565 132.4(2) no C(1) C(1) Ru(1) C(3) . 4_565 . . 66.49(8) no C(1) C(1) Ru(1) C(3) . 4_565 . 4_565 102.61(9) no C(1) C(1) C(2) C(3) . 4_565 4_565 4_565 2.9(3) no C(1) C(1) C(2) C(5) . 4_565 4_565 4_565 -178.4(2) no C(1) C(1) C(4) C(7) . 4_565 4_565 4_565 -90.4(3) no C(1) C(2) Ru(1) C(2) . . . 4_565 -66.3(2) no C(1) C(2) Ru(1) C(3) . . . . -131.4(2) no C(1) C(2) Ru(1) C(3) . . . 4_565 -103.3(2) no C(1) C(2) C(3) C(3) . . . 4_565 2.8(3) no C(1) C(2) C(3) C(6) . . . . 178.1(3) no C(1) C(2) C(5) C(8) . . . . 91.5(4) no C(2) Ru(1) P(1) C(10) . . . . 129.21(9) no C(2) Ru(1) P(1) C(11) . . . . -126.3(3) no C(2) Ru(1) P(1) C(11) . . . 4_565 24.7(3) no C(2) Ru(1) P(1) C(11') . . . . -9.6(4) no C(2) Ru(1) P(1) C(11') . . . 4_565 -92.0(4) no C(2) Ru(1) C(1) C(4) . . . . 113.8(3) no C(2) Ru(1) C(1) C(4) . . 4_565 4_565 142.8(3) no C(2) Ru(1) C(2) C(3) . . 4_565 4_565 -65.1(2) no C(2) Ru(1) C(2) C(5) . . 4_565 4_565 -179.2(2) no C(2) Ru(1) C(3) C(3) . . . 4_565 133.2(2) no C(2) Ru(1) C(3) C(6) . . . . -112.2(3) no C(2) Ru(1) C(3) C(3) . . 4_565 . -28.91(9) no C(2) Ru(1) C(3) C(6) . . 4_565 4_565 -143.5(3) no C(2) C(1) Ru(1) C(3) . . . . 29.8(2) no C(2) C(1) Ru(1) C(3) . . . 4_565 65.9(2) no C(2) C(1) C(1) C(2) . . 4_565 4_565 0.0000 no C(2) C(1) C(1) C(4) . . 4_565 4_565 179.1(3) no C(2) C(1) C(4) C(7) . . . . -88.7(4) no C(2) C(3) Ru(1) C(3) . . . 4_565 -133.2(2) no C(2) C(3) C(3) C(2) . . 4_565 4_565 0.0000 no C(2) C(3) C(3) C(6) . . 4_565 4_565 175.2(3) no C(2) C(3) C(6) C(9) . . . . 94.4(4) no C(3) Ru(1) P(1) C(10) . . . . 112.6(2) no C(3) Ru(1) P(1) C(11) . . . . -142.9(4) no C(3) Ru(1) P(1) C(11) . . . 4_565 8.1(4) no C(3) Ru(1) P(1) C(11') . . . . -26.2(5) no C(3) Ru(1) P(1) C(11') . . . 4_565 -108.6(5) no C(3) Ru(1) C(1) C(4) . . . . 143.6(3) no C(3) Ru(1) C(1) C(4) . . 4_565 4_565 -179.7(3) no C(3) Ru(1) C(2) C(5) . . . . 114.1(4) no C(3) Ru(1) C(2) C(5) . . 4_565 4_565 -142.2(3) no C(3) Ru(1) C(3) C(6) . . 4_565 4_565 -114.6(3) no C(3) C(2) C(1) C(4) . . . . 176.2(3) no C(3) C(2) C(5) C(8) . . . . -87.3(4) no C(3) C(3) C(2) C(5) . 4_565 4_565 4_565 178.4(2) no C(3) C(3) C(6) C(9) . 4_565 4_565 4_565 90.4(3) no C(4) C(1) C(1) C(4) . . 4_565 4_565 0.00 no C(4) C(1) C(2) C(5) . . . . -2.6(4) no C(5) C(2) C(3) C(6) . . . . -3.1(4) no C(6) C(3) C(3) C(6) . . 4_565 4_565 0.00 no #--------------------------------------------------------------------------- #-- #===END data_rxb4 _database_code_CSD 186315 #--------------------------------------------------------------------------- #-- _audit_creation_date '2002-02-26' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; Refinement by David Hockless Report by David Hockless April 1999 Cif edited by Tony Willis (hence e-mail address) for Martin Bennett Mar 2002 2002-03-20 passes checkcif with minor warnings. ; #--------------------------------------------------------------------------- #-- _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; DIRDIF92 PATTY (Beurskens, 1992) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #--------------------------------------------------------------------------- #-- _cell_length_a 9.358(2) _cell_length_b 19.226(1) _cell_length_c 20.478(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3684.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 30.0 _cell_measurement_theta_max 46.2 #--------------------------------------------------------------------------- #-- _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' #--------------------------------------------------------------------------- #-- _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'prism' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_crystal_density_diffrn 1.368 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 758.81 _chemical_formula_analytical ? _chemical_formula_sum 'C42 H51 Cl2 P Ru ' _chemical_formula_moiety 'C36 H45 Cl2 P Ru, C6 H6' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1584.00 _exptl_absorpt_coefficient_mu 5.397 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max .723 _exptl_absorpt_correction_T_min .572 _exptl_special_details ; The scan width was (1.30+0.30tan\q)\% with an \w scan speed of 8\% per minute (up to 5 scans to achieve I/\s(I) > 10). 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 296.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC6R' _diffrn_measurement_device_details ; Rigaku AFC6R diffractometer with extended arm and evacuated collimator and beam tunnel. Data cannot be collected beyond \y 60 deg in this configuration. ; _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -2.53 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 1 1 1 3 0 1 0 2 _diffrn_reflns_number 3131 _reflns_number_total 3131 _reflns_number_gt 2857 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.00000 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 60.06 _diffrn_reflns_theta_full 60. _diffrn_measured_fraction_theta_max 1. _diffrn_measured_fraction_theta_full 1. _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.00018 _diffrn_orient_matrix_UB_12 0.01328 _diffrn_orient_matrix_UB_13 0.04721 _diffrn_orient_matrix_UB_21 -0.01859 _diffrn_orient_matrix_UB_22 -0.04953 _diffrn_orient_matrix_UB_23 0.01226 _diffrn_orient_matrix_UB_31 0.10523 _diffrn_orient_matrix_UB_32 -0.00873 _diffrn_orient_matrix_UB_33 0.00225 #--------------------------------------------------------------------------- #-- 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 0 168 0.017 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 204 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl 0 8 0.348 0.702 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 4 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) ; #--------------------------------------------------------------------------- #-- 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) 0.18299(4) 0.02194(2) 0.17832(2) 0.02231(8) 1.000 . Uani d ? Cl(1) -0.0709(1) 0.02374(7) 0.20146(6) 0.0354(3) 1.000 . Uani d ? Cl(2) 0.2216(1) 0.07339(6) 0.28427(5) 0.0316(3) 1.000 . Uani d ? P(1) 0.1921(2) -0.08373(6) 0.23947(5) 0.0237(3) 1.000 . Uani d ? C(1) 0.2622(7) 0.1199(3) 0.1319(2) 0.035(2) 1.000 . Uani d ? C(2) 0.1401(6) 0.0981(3) 0.0978(3) 0.036(2) 1.000 . Uani d ? C(3) 0.1342(5) 0.0273(3) 0.0730(2) 0.036(1) 1.000 . Uani d ? C(4) 0.2517(6) -0.0166(2) 0.0803(2) 0.033(1) 1.000 . Uani d ? C(5) 0.3759(6) 0.0058(3) 0.1144(2) 0.034(1) 1.000 . Uani d ? C(6) 0.3799(6) 0.0732(3) 0.1421(2) 0.034(1) 1.000 . Uani d ? C(7) 0.2711(9) 0.1934(3) 0.1592(3) 0.074(2) 1.000 . Uani d ? C(8) 0.3222(8) 0.2464(3) 0.1103(3) 0.055(2) 1.000 . Uani d ? C(9) 0.0110(8) 0.1453(4) 0.0931(3) 0.080(3) 1.000 . Uani d ? C(10) -0.0077(7) 0.1871(3) 0.0323(3) 0.057(2) 1.000 . Uani d ? C(11) -0.0001(7) 0.0050(4) 0.0377(3) 0.072(2) 1.000 . Uani d ? C(12) -0.0011(7) 0.0175(3) -0.0355(3) 0.056(2) 1.000 . Uani d ? C(13) 0.2483(9) -0.0889(3) 0.0488(3) 0.075(2) 1.000 . Uani d ? C(14) 0.3109(7) -0.0916(3) -0.0192(3) 0.049(2) 1.000 . Uani d ? C(15) 0.5057(7) -0.0406(4) 0.1190(3) 0.073(2) 1.000 . Uani d ? C(16) 0.6178(6) -0.0302(3) 0.0672(3) 0.044(2) 1.000 . Uani d ? C(17) 0.5066(7) 0.0958(4) 0.1817(3) 0.075(2) 1.000 . Uani d ? C(18) 0.6195(6) 0.1389(3) 0.1477(3) 0.051(2) 1.000 . Uani d ? C(19) 0.0891(6) -0.1578(2) 0.2080(2) 0.026(1) 1.000 . Uani d ? C(20) -0.0062(6) -0.1474(3) 0.1567(2) 0.032(1) 1.000 . Uani d ? C(21) -0.0893(6) -0.2012(3) 0.1345(2) 0.038(2) 1.000 . Uani d ? C(22) -0.0832(6) -0.2660(3) 0.1642(3) 0.040(2) 1.000 . Uani d ? C(23) 0.0091(6) -0.2763(2) 0.2156(3) 0.037(2) 1.000 . Uani d ? C(24) 0.0951(6) -0.2230(2) 0.2377(2) 0.032(1) 1.000 . Uani d ? C(25) 0.1314(5) -0.0871(2) 0.3252(2) 0.028(1) 1.000 . Uani d ? C(26) 0.0002(6) -0.0597(3) 0.3425(2) 0.043(2) 1.000 . Uani d ? C(27) -0.0531(7) -0.0683(3) 0.4048(3) 0.053(2) 1.000 . Uani d ? C(28) 0.0235(7) -0.1039(3) 0.4511(2) 0.045(2) 1.000 . Uani d ? C(29) 0.1535(7) -0.1302(3) 0.4346(3) 0.046(2) 1.000 . Uani d ? C(30) 0.2066(6) -0.1224(3) 0.3725(2) 0.038(2) 1.000 . Uani d ? C(31) 0.3758(5) -0.1139(2) 0.2474(2) 0.026(1) 1.000 . Uani d ? C(32) 0.4287(6) -0.1744(3) 0.2189(3) 0.033(1) 1.000 . Uani d ? C(33) 0.5737(6) -0.1906(3) 0.2223(3) 0.038(2) 1.000 . Uani d ? C(34) 0.6659(6) -0.1469(3) 0.2543(3) 0.040(2) 1.000 . Uani d ? C(35) 0.6132(6) -0.0870(3) 0.2847(3) 0.035(2) 1.000 . Uani d ? C(36) 0.4712(6) -0.0708(3) 0.2810(3) 0.033(1) 1.000 . Uani d ? C(37) 0.678(1) 0.1155(4) 0.3551(4) 0.083(3) 1.000 . Uani d ? C(38) 0.792(1) 0.1325(5) 0.3912(5) 0.088(3) 1.000 . Uani d ? C(39) 0.778(1) 0.1803(6) 0.4395(5) 0.108(4) 1.000 . Uani d ? C(40) 0.653(2) 0.2117(5) 0.4524(4) 0.103(4) 1.000 . Uani d ? C(41) 0.534(1) 0.1922(5) 0.4166(4) 0.086(3) 1.000 . Uani d ? C(42) 0.548(1) 0.1451(4) 0.3674(4) 0.075(3) 1.000 . Uani d ? H(7a) 0.3354 0.1933 0.1951 0.088 1.000 . Uiso c ? H(7b) 0.1788 0.2067 0.1738 0.088 1.000 . Uiso c ? H(8a) 0.4143 0.2335 0.0949 0.066 1.000 . Uiso c ? H(8b) 0.3272 0.2908 0.1305 0.066 1.000 . Uiso c ? H(8c) 0.2574 0.2481 0.0746 0.066 1.000 . Uiso c ? H(9b) -0.0715 0.1168 0.0977 0.096 1.000 . Uiso c ? H(9a) 0.0159 0.1770 0.1286 0.096 1.000 . Uiso c ? H(10a) 0.0728 0.2166 0.0265 0.068 1.000 . Uiso c ? H(10b) -0.0916 0.2147 0.0359 0.068 1.000 . Uiso c ? H(10c) -0.0162 0.1568 -0.0041 0.068 1.000 . Uiso c ? H(11a) -0.0782 0.0299 0.0561 0.086 1.000 . Uiso c ? H(11b) -0.0129 -0.0434 0.0449 0.086 1.000 . Uiso c ? H(12a) 0.0117 0.0657 -0.0440 0.067 1.000 . Uiso c ? H(12b) -0.0899 0.0027 -0.0532 0.067 1.000 . Uiso c ? H(12c) 0.0743 -0.0081 -0.0552 0.067 1.000 . Uiso c ? H(13b) 0.1517 -0.1038 0.0466 0.090 1.000 . Uiso c ? H(13a) 0.3010 -0.1199 0.0758 0.090 1.000 . Uiso c ? H(14a) 0.4081 -0.0775 -0.0178 0.059 1.000 . Uiso c ? H(14b) 0.3049 -0.1378 -0.0355 0.059 1.000 . Uiso c ? H(14c) 0.2589 -0.0613 -0.0470 0.059 1.000 . Uiso c ? H(15a) 0.5493 -0.0327 0.1603 0.087 1.000 . Uiso c ? H(15b) 0.4740 -0.0875 0.1166 0.087 1.000 . Uiso c ? H(16a) 0.6941 -0.0620 0.0741 0.053 1.000 . Uiso c ? H(16b) 0.6531 0.0160 0.0694 0.053 1.000 . Uiso c ? H(16c) 0.5769 -0.0382 0.0254 0.053 1.000 . Uiso c ? H(17b) 0.5519 0.0551 0.1978 0.090 1.000 . Uiso c ? H(17a) 0.4716 0.1225 0.2174 0.090 1.000 . Uiso c ? H(18a) 0.6928 0.1505 0.1778 0.061 1.000 . Uiso c ? H(18b) 0.5774 0.1802 0.1312 0.061 1.000 . Uiso c ? H(18c) 0.6591 0.1129 0.1126 0.061 1.000 . Uiso c ? H(20) -0.0137 -0.1028 0.1369 0.039 1.000 . Uiso c ? H(21) -0.1515 -0.1940 0.0985 0.045 1.000 . Uiso c ? H(22) -0.1422 -0.3029 0.1492 0.047 1.000 . Uiso c ? H(23) 0.0138 -0.3206 0.2360 0.044 1.000 . Uiso c ? H(24) 0.1583 -0.2307 0.2733 0.039 1.000 . Uiso c ? H(26) -0.0539 -0.0346 0.3111 0.051 1.000 . Uiso c ? H(27) -0.1438 -0.0494 0.4157 0.064 1.000 . Uiso c ? H(28) -0.0135 -0.1101 0.4939 0.054 1.000 . Uiso c ? H(29) 0.2083 -0.1543 0.4664 0.055 1.000 . Uiso c ? H(30) 0.2971 -0.1418 0.3620 0.046 1.000 . Uiso c ? H(32) 0.3652 -0.2050 0.1968 0.040 1.000 . Uiso c ? H(33) 0.6086 -0.2319 0.2025 0.045 1.000 . Uiso c ? H(34) 0.7651 -0.1572 0.2558 0.048 1.000 . Uiso c ? H(35) 0.6764 -0.0574 0.3080 0.042 1.000 . Uiso c ? H(36) 0.4368 -0.0297 0.3015 0.039 1.000 . Uiso c ? H(37) 0.6872 0.0827 0.3206 0.100 1.000 . Uiso c ? H(38) 0.8817 0.1111 0.3831 0.106 1.000 . Uiso c ? H(39) 0.8599 0.1920 0.4649 0.129 1.000 . Uiso c ? H(40) 0.6458 0.2464 0.4853 0.124 1.000 . Uiso c ? H(41) 0.4427 0.2115 0.4263 0.103 1.000 . Uiso c ? H(42) 0.4678 0.1329 0.3416 0.090 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) 0.0233(2) 0.0206(2) 0.0230(2) 0.0009(2) 0.0005(2) 0.0004(2) Cl(1) 0.0257(6) 0.0432(7) 0.0373(6) 0.0053(7) 0.0042(5) 0.0072(6) Cl(2) 0.0415(8) 0.0268(6) 0.0264(6) 0.0007(6) -0.0001(6) -0.0046(5) P(1) 0.0265(7) 0.0216(6) 0.0231(6) -0.0005(6) 0.0000(6) 0.0009(5) C(1) 0.056(4) 0.023(3) 0.025(3) -0.006(3) 0.013(3) -0.001(2) C(2) 0.041(3) 0.036(3) 0.033(3) 0.014(3) 0.010(3) 0.014(2) C(3) 0.036(3) 0.052(3) 0.021(2) -0.011(3) 0.002(2) 0.003(3) C(4) 0.051(3) 0.023(3) 0.024(2) -0.006(3) 0.011(2) -0.002(2) C(5) 0.034(3) 0.039(3) 0.028(3) 0.008(2) 0.006(2) 0.012(2) C(6) 0.030(3) 0.047(3) 0.026(3) -0.017(3) -0.001(2) 0.006(3) C(7) 0.151(8) 0.020(3) 0.050(3) -0.024(4) 0.050(4) -0.007(2) C(8) 0.090(5) 0.026(3) 0.048(3) -0.006(4) 0.023(4) 0.002(2) C(9) 0.077(5) 0.093(5) 0.069(5) 0.059(5) 0.033(4) 0.047(4) C(10) 0.064(5) 0.052(4) 0.054(4) 0.025(4) -0.006(4) 0.019(3) C(11) 0.051(4) 0.123(7) 0.040(3) -0.041(4) -0.016(3) 0.020(4) C(12) 0.064(4) 0.064(4) 0.041(3) 0.001(4) -0.018(3) 0.003(3) C(13) 0.126(7) 0.034(3) 0.067(4) -0.021(4) 0.044(5) -0.023(3) C(14) 0.052(4) 0.052(3) 0.044(3) -0.005(4) 0.006(4) -0.020(3) C(15) 0.052(4) 0.106(6) 0.061(4) 0.044(4) 0.029(4) 0.043(4) C(16) 0.033(3) 0.048(3) 0.052(3) 0.007(3) 0.011(3) 0.003(3) C(17) 0.057(4) 0.120(6) 0.048(4) -0.054(4) -0.005(4) 0.005(4) C(18) 0.036(3) 0.049(4) 0.068(4) -0.015(3) -0.001(3) 0.000(3) C(19) 0.032(3) 0.021(2) 0.024(3) -0.005(2) 0.007(2) -0.003(2) C(20) 0.039(3) 0.032(3) 0.026(3) -0.006(3) 0.004(3) 0.003(2) C(21) 0.040(4) 0.044(3) 0.029(3) -0.006(3) -0.001(3) -0.002(2) C(22) 0.047(4) 0.035(3) 0.037(3) -0.014(3) 0.003(3) -0.010(2) C(23) 0.048(4) 0.024(3) 0.039(3) -0.008(3) 0.011(3) -0.002(2) C(24) 0.039(3) 0.027(3) 0.031(3) -0.003(3) 0.003(3) 0.000(2) C(25) 0.035(3) 0.024(2) 0.026(2) -0.005(2) 0.001(3) -0.003(2) C(26) 0.041(3) 0.059(4) 0.028(3) 0.005(3) -0.002(3) 0.011(3) C(27) 0.042(4) 0.075(4) 0.043(3) 0.007(4) 0.009(3) 0.000(3) C(28) 0.060(4) 0.053(4) 0.022(3) -0.006(3) 0.006(3) 0.001(3) C(29) 0.055(4) 0.052(3) 0.030(3) 0.004(3) -0.002(3) 0.008(3) C(30) 0.036(3) 0.048(3) 0.032(3) 0.006(3) 0.001(3) 0.005(2) C(31) 0.027(3) 0.022(2) 0.028(3) -0.002(2) 0.004(2) 0.009(2) C(32) 0.035(3) 0.030(3) 0.034(3) 0.000(3) 0.004(3) 0.003(2) C(33) 0.038(3) 0.035(3) 0.040(3) 0.012(3) 0.007(3) 0.001(3) C(34) 0.034(3) 0.045(3) 0.040(3) 0.012(3) 0.001(3) 0.009(3) C(35) 0.028(3) 0.042(3) 0.036(3) 0.001(3) -0.006(3) 0.004(3) C(36) 0.032(3) 0.032(3) 0.034(3) 0.005(3) 0.001(3) -0.002(2) C(37) 0.129(8) 0.061(5) 0.059(4) -0.016(6) -0.017(7) 0.012(4) C(38) 0.084(7) 0.096(6) 0.085(6) -0.010(6) -0.001(6) 0.045(5) C(39) 0.11(1) 0.124(9) 0.087(7) -0.056(8) -0.044(8) 0.035(7) C(40) 0.17(1) 0.088(7) 0.049(5) -0.023(8) -0.012(7) 0.000(4) C(41) 0.095(7) 0.089(6) 0.073(6) 0.006(6) 0.008(6) 0.033(5) C(42) 0.086(6) 0.066(5) 0.074(6) -0.027(5) -0.027(5) 0.017(4) #--------------------------------------------------------------------------- #-- _refine_special_details ; Absolute structure determined by comparative refinement. ; _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) + 0.00006|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ; Absolute structure determined by comparative refinement. ; _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2857 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0307 _refine_ls_R_factor_gt 0.0251 _refine_ls_wR_factor_all 0.0282 _refine_ls_wR_factor_ref 0.0274 _refine_ls_goodness_of_fit_all 1.448 _refine_ls_goodness_of_fit_ref 1.473 _refine_ls_shift/su_max 0.0130 _refine_ls_shift/su_mean 0.001 _refine_diff_density_min -0.23 _refine_diff_density_max 0.39 #--------------------------------------------------------------------------- #-- _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) 2.423(1) . . yes Ru(1) Cl(2) 2.412(1) . . yes Ru(1) P(1) 2.388(1) . . yes Ru(1) C(1) 2.235(5) . . yes Ru(1) C(2) 2.242(5) . . yes Ru(1) C(3) 2.207(5) . . yes Ru(1) C(4) 2.234(5) . . yes Ru(1) C(5) 2.252(5) . . yes Ru(1) C(6) 2.217(5) . . yes P(1) C(19) 1.836(5) . . yes P(1) C(25) 1.847(5) . . yes P(1) C(31) 1.822(5) . . yes C(1) C(2) 1.403(7) . . yes C(1) C(6) 1.437(7) . . yes C(1) C(7) 1.523(7) . . yes C(2) C(3) 1.454(8) . . yes C(2) C(9) 1.513(7) . . yes C(3) C(4) 1.395(7) . . yes C(3) C(11) 1.512(7) . . yes C(4) C(5) 1.423(7) . . yes C(4) C(13) 1.533(7) . . yes C(5) C(6) 1.414(7) . . yes C(5) C(15) 1.511(7) . . yes C(6) C(17) 1.502(7) . . yes C(7) C(8) 1.506(7) . . yes C(7) H(7a) 0.95 . . no C(7) H(7b) 0.95 . . no C(8) H(8a) 0.95 . . no C(8) H(8b) 0.95 . . no C(8) H(8c) 0.95 . . no C(9) C(10) 1.493(8) . . yes C(9) H(9b) 0.95 . . no C(9) H(9a) 0.95 . . no C(10) H(10a) 0.95 . . no C(10) H(10b) 0.95 . . no C(10) H(10c) 0.95 . . no C(11) C(12) 1.519(8) . . yes C(11) H(11a) 0.95 . . no C(11) H(11b) 0.95 . . no C(12) H(12a) 0.95 . . no C(12) H(12b) 0.95 . . no C(12) H(12c) 0.95 . . no C(13) C(14) 1.511(8) . . yes C(13) H(13b) 0.95 . . no C(13) H(13a) 0.95 . . no C(14) H(14a) 0.95 . . no C(14) H(14b) 0.95 . . no C(14) H(14c) 0.95 . . no C(15) C(16) 1.505(7) . . yes C(15) H(15a) 0.95 . . no C(15) H(15b) 0.95 . . no C(16) H(16a) 0.95 . . no C(16) H(16b) 0.95 . . no C(16) H(16c) 0.95 . . no C(17) C(18) 1.512(8) . . yes C(17) H(17b) 0.95 . . no C(17) H(17a) 0.95 . . no C(18) H(18a) 0.95 . . no C(18) H(18b) 0.95 . . no C(18) H(18c) 0.95 . . no C(19) C(20) 1.393(7) . . yes C(19) C(24) 1.396(6) . . yes C(20) C(21) 1.370(7) . . yes C(20) H(20) 0.95 . . no C(21) C(22) 1.389(7) . . yes C(21) H(21) 0.95 . . no C(22) C(23) 1.375(7) . . yes C(22) H(22) 0.95 . . no C(23) C(24) 1.379(7) . . yes C(23) H(23) 0.95 . . no C(24) H(24) 0.95 . . no C(25) C(26) 1.381(7) . . yes C(25) C(30) 1.376(7) . . yes C(26) C(27) 1.380(7) . . yes C(26) H(26) 0.95 . . no C(27) C(28) 1.372(8) . . yes C(27) H(27) 0.95 . . no C(28) C(29) 1.360(8) . . yes C(28) H(28) 0.95 . . no C(29) C(30) 1.373(7) . . yes C(29) H(29) 0.95 . . no C(30) H(30) 0.95 . . no C(31) C(32) 1.393(7) . . yes C(31) C(36) 1.399(7) . . yes C(32) C(33) 1.394(8) . . yes C(32) H(32) 0.95 . . no C(33) C(34) 1.370(8) . . yes C(33) H(33) 0.95 . . no C(34) C(35) 1.400(7) . . yes C(34) H(34) 0.95 . . no C(35) C(36) 1.367(7) . . yes C(35) H(35) 0.95 . . no C(36) H(36) 0.95 . . no C(37) C(38) 1.34(1) . . yes C(37) C(42) 1.36(1) . . yes C(37) H(37) 0.95 . . no C(38) C(39) 1.35(1) . . yes C(38) H(38) 0.95 . . no C(39) C(40) 1.35(1) . . yes C(39) H(39) 0.95 . . no C(40) C(41) 1.38(1) . . yes C(40) H(40) 0.95 . . no C(41) C(42) 1.36(1) . . yes C(41) H(41) 0.95 . . no C(42) H(42) 0.95 . . 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) 87.99(4) . . . yes Cl(1) Ru(1) P(1) 86.83(5) . . . yes Cl(1) Ru(1) C(1) 113.3(2) . . . yes Cl(1) Ru(1) C(2) 87.6(1) . . . yes Cl(1) Ru(1) C(3) 89.3(1) . . . yes Cl(1) Ru(1) C(4) 117.6(2) . . . yes Cl(1) Ru(1) C(5) 154.4(1) . . . yes Cl(1) Ru(1) C(6) 150.9(2) . . . yes Cl(2) Ru(1) P(1) 82.63(4) . . . yes Cl(2) Ru(1) C(1) 89.3(1) . . . yes Cl(2) Ru(1) C(2) 114.9(1) . . . yes Cl(2) Ru(1) C(3) 153.0(2) . . . yes Cl(2) Ru(1) C(4) 154.3(2) . . . yes Cl(2) Ru(1) C(5) 117.4(1) . . . yes Cl(2) Ru(1) C(6) 89.7(1) . . . yes P(1) Ru(1) C(1) 158.1(2) . . . yes P(1) Ru(1) C(2) 161.4(2) . . . yes P(1) Ru(1) C(3) 124.0(2) . . . yes P(1) Ru(1) C(4) 100.3(1) . . . yes P(1) Ru(1) C(5) 99.2(1) . . . yes P(1) Ru(1) C(6) 121.6(1) . . . yes C(1) Ru(1) C(2) 36.5(2) . . . yes C(1) Ru(1) C(3) 67.3(2) . . . yes C(1) Ru(1) C(4) 78.6(2) . . . yes C(1) Ru(1) C(5) 66.6(2) . . . yes C(1) Ru(1) C(6) 37.6(2) . . . yes C(2) Ru(1) C(3) 38.1(2) . . . yes C(2) Ru(1) C(4) 66.9(2) . . . yes C(2) Ru(1) C(5) 78.8(2) . . . yes C(2) Ru(1) C(6) 67.2(2) . . . yes C(3) Ru(1) C(4) 36.6(2) . . . yes C(3) Ru(1) C(5) 66.7(2) . . . yes C(3) Ru(1) C(6) 79.9(2) . . . yes C(4) Ru(1) C(5) 37.0(2) . . . yes C(4) Ru(1) C(6) 66.9(2) . . . yes C(5) Ru(1) C(6) 36.9(2) . . . yes Ru(1) P(1) C(19) 117.2(2) . . . yes Ru(1) P(1) C(25) 121.1(1) . . . yes Ru(1) P(1) C(31) 110.6(1) . . . yes C(19) P(1) C(25) 98.4(2) . . . yes C(19) P(1) C(31) 106.3(2) . . . yes C(25) P(1) C(31) 101.2(2) . . . yes Ru(1) C(1) C(2) 72.0(3) . . . yes Ru(1) C(1) C(6) 70.5(3) . . . yes Ru(1) C(1) C(7) 130.1(3) . . . yes C(2) C(1) C(6) 120.7(4) . . . yes C(2) C(1) C(7) 120.3(6) . . . yes C(6) C(1) C(7) 119.0(6) . . . yes Ru(1) C(2) C(1) 71.5(3) . . . yes Ru(1) C(2) C(3) 69.6(3) . . . yes Ru(1) C(2) C(9) 125.5(4) . . . yes C(1) C(2) C(3) 118.9(5) . . . yes C(1) C(2) C(9) 120.2(6) . . . yes C(3) C(2) C(9) 120.6(6) . . . yes Ru(1) C(3) C(2) 72.2(3) . . . yes Ru(1) C(3) C(4) 72.7(3) . . . yes Ru(1) C(3) C(11) 128.8(4) . . . yes C(2) C(3) C(4) 120.0(5) . . . yes C(2) C(3) C(11) 117.6(6) . . . yes C(4) C(3) C(11) 122.4(6) . . . yes Ru(1) C(4) C(3) 70.7(3) . . . yes Ru(1) C(4) C(5) 72.2(3) . . . yes Ru(1) C(4) C(13) 132.3(4) . . . yes C(3) C(4) C(5) 120.9(4) . . . yes C(3) C(4) C(13) 119.2(6) . . . yes C(5) C(4) C(13) 119.9(6) . . . yes Ru(1) C(5) C(4) 70.8(3) . . . yes Ru(1) C(5) C(6) 70.2(3) . . . yes Ru(1) C(5) C(15) 133.6(4) . . . yes C(4) C(5) C(6) 119.7(5) . . . yes C(4) C(5) C(15) 120.6(5) . . . yes C(6) C(5) C(15) 119.7(6) . . . yes Ru(1) C(6) C(1) 71.8(3) . . . yes Ru(1) C(6) C(5) 72.9(3) . . . yes Ru(1) C(6) C(17) 127.2(4) . . . yes C(1) C(6) C(5) 119.6(5) . . . yes C(1) C(6) C(17) 120.2(5) . . . yes C(5) C(6) C(17) 120.2(6) . . . yes C(1) C(7) C(8) 113.7(4) . . . yes C(1) C(7) H(7a) 108.4 . . . no C(1) C(7) H(7b) 108.4 . . . no C(8) C(7) H(7a) 108.4 . . . no C(8) C(7) H(7b) 108.4 . . . no H(7a) C(7) H(7b) 109.5 . . . no C(7) C(8) H(8a) 109.5 . . . no C(7) C(8) H(8b) 109.5 . . . no C(7) C(8) H(8c) 109.5 . . . no H(8a) C(8) H(8b) 109.5 . . . no H(8a) C(8) H(8c) 109.5 . . . no H(8b) C(8) H(8c) 109.5 . . . no C(2) C(9) C(10) 117.9(5) . . . yes C(2) C(9) H(9b) 107.3 . . . no C(2) C(9) H(9a) 107.3 . . . no C(10) C(9) H(9b) 107.3 . . . no C(10) C(9) H(9a) 107.3 . . . no H(9b) C(9) H(9a) 109.5 . . . no C(9) C(10) H(10a) 109.5 . . . no C(9) C(10) H(10b) 109.5 . . . no C(9) C(10) H(10c) 109.5 . . . no H(10a) C(10) H(10b) 109.5 . . . no H(10a) C(10) H(10c) 109.5 . . . no H(10b) C(10) H(10c) 109.5 . . . no C(3) C(11) C(12) 115.6(5) . . . yes C(3) C(11) H(11a) 107.9 . . . no C(3) C(11) H(11b) 107.9 . . . no C(12) C(11) H(11a) 107.9 . . . no C(12) C(11) H(11b) 107.9 . . . no H(11a) C(11) H(11b) 109.5 . . . no C(11) C(12) H(12a) 109.5 . . . no C(11) C(12) H(12b) 109.5 . . . no C(11) C(12) H(12c) 109.5 . . . no H(12a) C(12) H(12b) 109.5 . . . no H(12a) C(12) H(12c) 109.5 . . . no H(12b) C(12) H(12c) 109.5 . . . no C(4) C(13) C(14) 114.2(5) . . . yes C(4) C(13) H(13b) 108.3 . . . no C(4) C(13) H(13a) 108.3 . . . no C(14) C(13) H(13b) 108.3 . . . no C(14) C(13) H(13a) 108.3 . . . no H(13b) C(13) H(13a) 109.5 . . . no C(13) C(14) H(14a) 109.5 . . . no C(13) C(14) H(14b) 109.5 . . . no C(13) C(14) H(14c) 109.5 . . . no H(14a) C(14) H(14b) 109.5 . . . no H(14a) C(14) H(14c) 109.5 . . . no H(14b) C(14) H(14c) 109.5 . . . no C(5) C(15) C(16) 115.9(5) . . . yes C(5) C(15) H(15a) 107.8 . . . no C(5) C(15) H(15b) 107.8 . . . no C(16) C(15) H(15a) 107.8 . . . no C(16) C(15) H(15b) 107.8 . . . no H(15a) C(15) H(15b) 109.5 . . . no C(15) C(16) H(16a) 109.5 . . . no C(15) C(16) H(16b) 109.5 . . . no C(15) C(16) H(16c) 109.5 . . . no H(16a) C(16) H(16b) 109.5 . . . no H(16a) C(16) H(16c) 109.5 . . . no H(16b) C(16) H(16c) 109.5 . . . no C(6) C(17) C(18) 117.4(6) . . . yes C(6) C(17) H(17b) 107.4 . . . no C(6) C(17) H(17a) 107.4 . . . no C(18) C(17) H(17b) 107.4 . . . no C(18) C(17) H(17a) 107.4 . . . no H(17b) C(17) H(17a) 109.5 . . . no C(17) C(18) H(18a) 109.5 . . . no C(17) C(18) H(18b) 109.5 . . . no C(17) C(18) H(18c) 109.5 . . . no H(18a) C(18) H(18b) 109.5 . . . no H(18a) C(18) H(18c) 109.5 . . . no H(18b) C(18) H(18c) 109.5 . . . no P(1) C(19) C(20) 119.4(4) . . . yes P(1) C(19) C(24) 121.5(4) . . . yes C(20) C(19) C(24) 118.9(5) . . . yes C(19) C(20) C(21) 120.4(5) . . . yes C(19) C(20) H(20) 119.8 . . . no C(21) C(20) H(20) 119.8 . . . no C(20) C(21) C(22) 120.6(5) . . . yes C(20) C(21) H(21) 119.7 . . . no C(22) C(21) H(21) 119.7 . . . no C(21) C(22) C(23) 119.3(5) . . . yes C(21) C(22) H(22) 120.3 . . . no C(23) C(22) H(22) 120.3 . . . no C(22) C(23) C(24) 120.8(5) . . . yes C(22) C(23) H(23) 119.6 . . . no C(24) C(23) H(23) 119.6 . . . no C(19) C(24) C(23) 120.0(5) . . . yes C(19) C(24) H(24) 120.0 . . . no C(23) C(24) H(24) 120.0 . . . no P(1) C(25) C(26) 120.3(4) . . . yes P(1) C(25) C(30) 121.9(4) . . . yes C(26) C(25) C(30) 117.5(5) . . . yes C(25) C(26) C(27) 120.8(5) . . . yes C(25) C(26) H(26) 119.6 . . . no C(27) C(26) H(26) 119.6 . . . no C(26) C(27) C(28) 120.6(6) . . . yes C(26) C(27) H(27) 119.7 . . . no C(28) C(27) H(27) 119.7 . . . no C(27) C(28) C(29) 118.8(5) . . . yes C(27) C(28) H(28) 120.6 . . . no C(29) C(28) H(28) 120.6 . . . no C(28) C(29) C(30) 120.9(5) . . . yes C(28) C(29) H(29) 119.6 . . . no C(30) C(29) H(29) 119.6 . . . no C(25) C(30) C(29) 121.4(5) . . . yes C(25) C(30) H(30) 119.3 . . . no C(29) C(30) H(30) 119.3 . . . no P(1) C(31) C(32) 124.3(4) . . . yes P(1) C(31) C(36) 117.2(4) . . . yes C(32) C(31) C(36) 118.4(5) . . . yes C(31) C(32) C(33) 120.7(5) . . . yes C(31) C(32) H(32) 119.7 . . . no C(33) C(32) H(32) 119.7 . . . no C(32) C(33) C(34) 120.0(5) . . . yes C(32) C(33) H(33) 120.0 . . . no C(34) C(33) H(33) 120.0 . . . no C(33) C(34) C(35) 119.7(5) . . . yes C(33) C(34) H(34) 120.2 . . . no C(35) C(34) H(34) 120.2 . . . no C(34) C(35) C(36) 120.4(5) . . . yes C(34) C(35) H(35) 119.8 . . . no C(36) C(35) H(35) 119.8 . . . no C(31) C(36) C(35) 120.8(5) . . . yes C(31) C(36) H(36) 119.6 . . . no C(35) C(36) H(36) 119.6 . . . no C(38) C(37) C(42) 120.3(8) . . . yes C(38) C(37) H(37) 119.9 . . . no C(42) C(37) H(37) 119.9 . . . no C(37) C(38) C(39) 120(1) . . . yes C(37) C(38) H(38) 120.2 . . . no C(39) C(38) H(38) 120.2 . . . no C(38) C(39) C(40) 122(1) . . . yes C(38) C(39) H(39) 119.0 . . . no C(40) C(39) H(39) 119.0 . . . no C(39) C(40) C(41) 118.3(9) . . . yes C(39) C(40) H(40) 120.8 . . . no C(41) C(40) H(40) 120.8 . . . no C(40) C(41) C(42) 120(1) . . . yes C(40) C(41) H(41) 120.2 . . . no C(42) C(41) H(41) 120.2 . . . no C(37) C(42) C(41) 120.3(8) . . . yes C(37) C(42) H(42) 119.9 . . . no C(41) C(42) H(42) 119.9 . . . 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(22) 3.510(5) . 4 no C(7) C(34) 3.593(7) . 4_655 no C(8) C(34) 3.452(7) . 4_655 no C(8) C(10) 3.563(8) . 3 no C(21) C(34) 3.515(8) . 1_455 no C(22) C(38) 3.54(1) . 4_645 no C(23) C(38) 3.366(9) . 4_645 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) P(1) C(19) C(20) . . . . -9.8(4) no Ru(1) P(1) C(19) C(24) . . . . 175.7(4) no Ru(1) P(1) C(25) C(26) . . . . 49.3(5) no Ru(1) P(1) C(25) C(30) . . . . -137.2(4) no Ru(1) P(1) C(31) C(32) . . . . -113.2(4) no Ru(1) P(1) C(31) C(36) . . . . 62.5(4) no Ru(1) C(1) C(2) C(3) . . . . -52.8(4) no Ru(1) C(1) C(2) C(9) . . . . 120.9(5) no Ru(1) C(1) C(6) C(5) . . . . 57.1(4) no Ru(1) C(1) C(6) C(17) . . . . -123.0(5) no Ru(1) C(1) C(7) C(8) . . . . -176.0(5) no Ru(1) C(2) C(1) C(6) . . . . 53.1(4) no Ru(1) C(2) C(1) C(7) . . . . -126.5(5) no Ru(1) C(2) C(3) C(4) . . . . -57.0(4) no Ru(1) C(2) C(3) C(11) . . . . 125.0(4) no Ru(1) C(2) C(9) C(10) . . . . -173.5(5) no Ru(1) C(3) C(2) C(1) . . . . 53.7(4) no Ru(1) C(3) C(2) C(9) . . . . -120.0(5) no Ru(1) C(3) C(4) C(5) . . . . -54.0(4) no Ru(1) C(3) C(4) C(13) . . . . 128.4(5) no Ru(1) C(3) C(11) C(12) . . . . 178.5(5) no Ru(1) C(4) C(3) C(2) . . . . 56.8(4) no Ru(1) C(4) C(3) C(11) . . . . -125.4(5) no Ru(1) C(4) C(5) C(6) . . . . -52.4(4) no Ru(1) C(4) C(5) C(15) . . . . 130.0(5) no Ru(1) C(4) C(13) C(14) . . . . -178.4(5) no Ru(1) C(5) C(4) C(3) . . . . 53.3(4) no Ru(1) C(5) C(4) C(13) . . . . -129.1(4) no Ru(1) C(5) C(6) C(1) . . . . -56.6(4) no Ru(1) C(5) C(6) C(17) . . . . 123.5(5) no Ru(1) C(5) C(15) C(16) . . . . -174.9(4) no Ru(1) C(6) C(1) C(2) . . . . -53.7(4) no Ru(1) C(6) C(1) C(7) . . . . 125.9(4) no Ru(1) C(6) C(5) C(4) . . . . 52.6(4) no Ru(1) C(6) C(5) C(15) . . . . -129.7(5) no Ru(1) C(6) C(17) C(18) . . . . -171.5(5) no Cl(1) Ru(1) P(1) C(19) . . . . 62.5(2) no Cl(1) Ru(1) P(1) C(25) . . . . -57.5(2) no Cl(1) Ru(1) P(1) C(31) . . . . -175.5(2) no Cl(1) Ru(1) C(1) C(2) . . . . -48.9(3) no Cl(1) Ru(1) C(1) C(6) . . . . 177.9(2) no Cl(1) Ru(1) C(1) C(7) . . . . 65.9(7) no Cl(1) Ru(1) C(2) C(1) . . . . 136.2(3) no Cl(1) Ru(1) C(2) C(3) . . . . -91.9(3) no Cl(1) Ru(1) C(2) C(9) . . . . 21.9(6) no Cl(1) Ru(1) C(3) C(2) . . . . 87.1(3) no Cl(1) Ru(1) C(3) C(4) . . . . -142.5(3) no Cl(1) Ru(1) C(3) C(11) . . . . -24.4(6) no Cl(1) Ru(1) C(4) C(3) . . . . 43.4(3) no Cl(1) Ru(1) C(4) C(5) . . . . 176.6(2) no Cl(1) Ru(1) C(4) C(13) . . . . -68.9(7) no Cl(1) Ru(1) C(5) C(4) . . . . -7.0(5) no Cl(1) Ru(1) C(5) C(6) . . . . 126.1(3) no Cl(1) Ru(1) C(5) C(15) . . . . -121.3(6) no Cl(1) Ru(1) C(6) C(1) . . . . -3.9(5) no Cl(1) Ru(1) C(6) C(5) . . . . -134.1(3) no Cl(1) Ru(1) C(6) C(17) . . . . 110.6(6) no Cl(2) Ru(1) P(1) C(19) . . . . 150.9(2) no Cl(2) Ru(1) P(1) C(25) . . . . 30.8(2) no Cl(2) Ru(1) P(1) C(31) . . . . -87.1(2) no Cl(2) Ru(1) C(1) C(2) . . . . -136.4(3) no Cl(2) Ru(1) C(1) C(6) . . . . 90.4(3) no Cl(2) Ru(1) C(1) C(7) . . . . -21.6(6) no Cl(2) Ru(1) C(2) C(1) . . . . 49.5(3) no Cl(2) Ru(1) C(2) C(3) . . . . -178.5(3) no Cl(2) Ru(1) C(2) C(9) . . . . -64.8(6) no Cl(2) Ru(1) C(3) C(2) . . . . 2.9(5) no Cl(2) Ru(1) C(3) C(4) . . . . 133.4(3) no Cl(2) Ru(1) C(3) C(11) . . . . -108.6(6) no Cl(2) Ru(1) C(4) C(3) . . . . -130.4(3) no Cl(2) Ru(1) C(4) C(5) . . . . 2.8(5) no Cl(2) Ru(1) C(4) C(13) . . . . 117.3(6) no Cl(2) Ru(1) C(5) C(4) . . . . -178.6(2) no Cl(2) Ru(1) C(5) C(6) . . . . -45.6(3) no Cl(2) Ru(1) C(5) C(15) . . . . 67.0(6) no Cl(2) Ru(1) C(6) C(1) . . . . -89.2(3) no Cl(2) Ru(1) C(6) C(5) . . . . 140.6(3) no Cl(2) Ru(1) C(6) C(17) . . . . 25.3(6) no P(1) Ru(1) C(1) C(2) . . . . 155.6(3) no P(1) Ru(1) C(1) C(6) . . . . 22.4(5) no P(1) Ru(1) C(1) C(7) . . . . -89.6(7) no P(1) Ru(1) C(2) C(1) . . . . -151.0(4) no P(1) Ru(1) C(2) C(3) . . . . -19.1(6) no P(1) Ru(1) C(2) C(9) . . . . 94.6(7) no P(1) Ru(1) C(3) C(2) . . . . 172.8(3) no P(1) Ru(1) C(3) C(4) . . . . -56.8(3) no P(1) Ru(1) C(3) C(11) . . . . 61.3(6) no P(1) Ru(1) C(4) C(3) . . . . 135.2(3) no P(1) Ru(1) C(4) C(5) . . . . -91.6(3) no P(1) Ru(1) C(4) C(13) . . . . 22.9(6) no P(1) Ru(1) C(5) C(4) . . . . 95.0(3) no P(1) Ru(1) C(5) C(6) . . . . -132.0(3) no P(1) Ru(1) C(5) C(15) . . . . -19.4(6) no P(1) Ru(1) C(6) C(1) . . . . -170.4(2) no P(1) Ru(1) C(6) C(5) . . . . 59.5(3) no P(1) Ru(1) C(6) C(17) . . . . -55.9(6) no P(1) C(19) C(20) C(21) . . . . -176.8(4) no P(1) C(19) C(24) C(23) . . . . 175.6(4) no P(1) C(25) C(26) C(27) . . . . 173.1(5) no P(1) C(25) C(30) C(29) . . . . -173.6(4) no P(1) C(31) C(32) C(33) . . . . 174.1(4) no P(1) C(31) C(36) C(35) . . . . -174.8(4) no C(1) Ru(1) P(1) C(19) . . . . -139.9(4) no C(1) Ru(1) P(1) C(25) . . . . 100.1(4) no C(1) Ru(1) P(1) C(31) . . . . -17.9(4) no C(1) Ru(1) C(2) C(3) . . . . 132.0(4) no C(1) Ru(1) C(2) C(9) . . . . -114.3(7) no C(1) Ru(1) C(3) C(2) . . . . -28.7(3) no C(1) Ru(1) C(3) C(4) . . . . 101.8(3) no C(1) Ru(1) C(3) C(11) . . . . -140.2(7) no C(1) Ru(1) C(4) C(3) . . . . -67.1(3) no C(1) Ru(1) C(4) C(5) . . . . 66.1(3) no C(1) Ru(1) C(4) C(13) . . . . -179.4(7) no C(1) Ru(1) C(5) C(4) . . . . -102.5(3) no C(1) Ru(1) C(5) C(6) . . . . 30.6(3) no C(1) Ru(1) C(5) C(15) . . . . 143.1(7) no C(1) Ru(1) C(6) C(5) . . . . -130.1(4) no C(1) Ru(1) C(6) C(17) . . . . 114.5(7) no C(1) C(2) Ru(1) C(3) . . . . -132.0(4) no C(1) C(2) Ru(1) C(4) . . . . -102.4(3) no C(1) C(2) Ru(1) C(5) . . . . -65.6(3) no C(1) C(2) Ru(1) C(6) . . . . -28.9(3) no C(1) C(2) C(3) C(4) . . . . -3.3(7) no C(1) C(2) C(3) C(11) . . . . 178.7(5) no C(1) C(2) C(9) C(10) . . . . 98.6(8) no C(1) C(6) Ru(1) C(2) . . . . 28.1(3) no C(1) C(6) Ru(1) C(3) . . . . 65.8(3) no C(1) C(6) Ru(1) C(4) . . . . 101.6(3) no C(1) C(6) Ru(1) C(5) . . . . 130.1(4) no C(1) C(6) C(5) C(4) . . . . -4.0(7) no C(1) C(6) C(5) C(15) . . . . 173.7(5) no C(1) C(6) C(17) C(18) . . . . -82.2(7) no C(2) Ru(1) P(1) C(19) . . . . -10.4(5) no C(2) Ru(1) P(1) C(25) . . . . -130.4(5) no C(2) Ru(1) P(1) C(31) . . . . 111.6(5) no C(2) Ru(1) C(1) C(6) . . . . -133.2(4) no C(2) Ru(1) C(1) C(7) . . . . 114.8(8) no C(2) Ru(1) C(3) C(4) . . . . 130.5(4) no C(2) Ru(1) C(3) C(11) . . . . -111.5(7) no C(2) Ru(1) C(4) C(3) . . . . -30.7(3) no C(2) Ru(1) C(4) C(5) . . . . 102.5(3) no C(2) Ru(1) C(4) C(13) . . . . -143.0(7) no C(2) Ru(1) C(5) C(4) . . . . -66.3(3) no C(2) Ru(1) C(5) C(6) . . . . 66.8(3) no C(2) Ru(1) C(5) C(15) . . . . 179.4(7) no C(2) Ru(1) C(6) C(5) . . . . -102.1(3) no C(2) Ru(1) C(6) C(17) . . . . 142.6(6) no C(2) C(1) Ru(1) C(3) . . . . 29.9(3) no C(2) C(1) Ru(1) C(4) . . . . 66.4(3) no C(2) C(1) Ru(1) C(5) . . . . 103.2(3) no C(2) C(1) Ru(1) C(6) . . . . 133.2(4) no C(2) C(1) C(6) C(5) . . . . 3.4(7) no C(2) C(1) C(6) C(17) . . . . -176.8(5) no C(2) C(1) C(7) C(8) . . . . -84.6(8) no C(2) C(3) Ru(1) C(4) . . . . -130.5(4) no C(2) C(3) Ru(1) C(5) . . . . -101.9(3) no C(2) C(3) Ru(1) C(6) . . . . -65.8(3) no C(2) C(3) C(4) C(5) . . . . 2.8(7) no C(2) C(3) C(4) C(13) . . . . -174.9(5) no C(2) C(3) C(11) C(12) . . . . 89.8(7) no C(3) Ru(1) P(1) C(19) . . . . -24.5(2) no C(3) Ru(1) P(1) C(25) . . . . -144.5(2) no C(3) Ru(1) P(1) C(31) . . . . 97.5(2) no C(3) Ru(1) C(1) C(6) . . . . -103.3(3) no C(3) Ru(1) C(1) C(7) . . . . 144.7(7) no C(3) Ru(1) C(2) C(9) . . . . 113.7(7) no C(3) Ru(1) C(4) C(5) . . . . 133.2(4) no C(3) Ru(1) C(4) C(13) . . . . -112.3(8) no C(3) Ru(1) C(5) C(4) . . . . -28.2(3) no C(3) Ru(1) C(5) C(6) . . . . 104.8(3) no C(3) Ru(1) C(5) C(15) . . . . -142.6(7) no C(3) Ru(1) C(6) C(5) . . . . -64.4(3) no C(3) Ru(1) C(6) C(17) . . . . -179.7(6) no C(3) C(2) Ru(1) C(4) . . . . 29.6(3) no C(3) C(2) Ru(1) C(5) . . . . 66.3(3) no C(3) C(2) Ru(1) C(6) . . . . 103.1(3) no C(3) C(2) C(1) C(6) . . . . 0.3(7) no C(3) C(2) C(1) C(7) . . . . -179.3(4) no C(3) C(2) C(9) C(10) . . . . -87.8(8) no C(3) C(4) Ru(1) C(5) . . . . -133.2(4) no C(3) C(4) Ru(1) C(6) . . . . -104.7(3) no C(3) C(4) C(5) C(6) . . . . 0.9(7) no C(3) C(4) C(5) C(15) . . . . -176.7(5) no C(3) C(4) C(13) C(14) . . . . 91.9(7) no C(4) Ru(1) P(1) C(19) . . . . -54.9(2) no C(4) Ru(1) P(1) C(25) . . . . -175.0(2) no C(4) Ru(1) P(1) C(31) . . . . 67.0(2) no C(4) Ru(1) C(1) C(6) . . . . -66.8(3) no C(4) Ru(1) C(1) C(7) . . . . -178.8(7) no C(4) Ru(1) C(2) C(9) . . . . 143.3(6) no C(4) Ru(1) C(3) C(11) . . . . 118.0(7) no C(4) Ru(1) C(5) C(6) . . . . 133.1(4) no C(4) Ru(1) C(5) C(15) . . . . -114.4(7) no C(4) Ru(1) C(6) C(5) . . . . -28.5(3) no C(4) Ru(1) C(6) C(17) . . . . -143.9(6) no C(4) C(3) Ru(1) C(5) . . . . 28.5(3) no C(4) C(3) Ru(1) C(6) . . . . 64.6(3) no C(4) C(3) C(2) C(9) . . . . -177.0(5) no C(4) C(3) C(11) C(12) . . . . -88.1(8) no C(4) C(5) Ru(1) C(6) . . . . -133.1(4) no C(4) C(5) C(6) C(17) . . . . 176.2(5) no C(4) C(5) C(15) C(16) . . . . 93.1(7) no C(5) Ru(1) P(1) C(19) . . . . -92.4(2) no C(5) Ru(1) P(1) C(25) . . . . 147.5(2) no C(5) Ru(1) P(1) C(31) . . . . 29.5(2) no C(5) Ru(1) C(1) C(6) . . . . -30.0(3) no C(5) Ru(1) C(1) C(7) . . . . -142.0(7) no C(5) Ru(1) C(2) C(9) . . . . -180.0(6) no C(5) Ru(1) C(3) C(11) . . . . 146.6(7) no C(5) Ru(1) C(4) C(13) . . . . 114.5(7) no C(5) Ru(1) C(6) C(17) . . . . -115.3(7) no C(5) C(4) Ru(1) C(6) . . . . 28.5(3) no C(5) C(4) C(3) C(11) . . . . -179.4(5) no C(5) C(4) C(13) C(14) . . . . -85.8(7) no C(5) C(6) C(1) C(7) . . . . -177.0(4) no C(5) C(6) C(17) C(18) . . . . 97.7(7) no C(6) Ru(1) P(1) C(19) . . . . -124.0(2) no C(6) Ru(1) P(1) C(25) . . . . 115.9(2) no C(6) Ru(1) P(1) C(31) . . . . -2.1(2) no C(6) Ru(1) C(1) C(7) . . . . -112.0(7) no C(6) Ru(1) C(2) C(9) . . . . -143.2(6) no C(6) Ru(1) C(3) C(11) . . . . -177.3(6) no C(6) Ru(1) C(4) C(13) . . . . 143.0(7) no C(6) Ru(1) C(5) C(15) . . . . 112.6(7) no C(6) C(1) C(2) C(9) . . . . 173.9(5) no C(6) C(1) C(7) C(8) . . . . 95.8(7) no C(6) C(5) C(4) C(13) . . . . 178.6(5) no C(6) C(5) C(15) C(16) . . . . -84.6(8) no C(7) C(1) C(2) C(9) . . . . -5.7(7) no C(7) C(1) C(6) C(17) . . . . 2.8(7) no C(9) C(2) C(3) C(11) . . . . 5.1(7) no C(11) C(3) C(4) C(13) . . . . 3.0(7) no C(13) C(4) C(5) C(15) . . . . 0.9(7) no C(15) C(5) C(6) C(17) . . . . -6.2(7) no C(19) P(1) C(25) C(26) . . . . -79.6(4) no C(19) P(1) C(25) C(30) . . . . 93.9(4) no C(19) P(1) C(31) C(32) . . . . 14.9(5) no C(19) P(1) C(31) C(36) . . . . -169.4(4) no C(19) C(20) C(21) C(22) . . . . 2.2(8) no C(19) C(24) C(23) C(22) . . . . -0.1(8) no C(20) C(19) P(1) C(25) . . . . 121.7(4) no C(20) C(19) P(1) C(31) . . . . -133.9(4) no C(20) C(19) C(24) C(23) . . . . 1.1(8) no C(20) C(21) C(22) C(23) . . . . -1.2(8) no C(21) C(20) C(19) C(24) . . . . -2.1(7) no C(21) C(22) C(23) C(24) . . . . 0.1(8) no C(24) C(19) P(1) C(25) . . . . -52.8(5) no C(24) C(19) P(1) C(31) . . . . 51.6(5) no C(25) P(1) C(31) C(32) . . . . 117.2(4) no C(25) P(1) C(31) C(36) . . . . -67.1(4) no C(25) C(26) C(27) C(28) . . . . 0(1) no C(25) C(30) C(29) C(28) . . . . 0.9(9) no C(26) C(25) P(1) C(31) . . . . 171.9(4) no C(26) C(25) C(30) C(29) . . . . 0.0(8) no C(26) C(27) C(28) C(29) . . . . 0(1) no C(27) C(26) C(25) C(30) . . . . -0.6(8) no C(27) C(28) C(29) C(30) . . . . -1.1(9) no C(30) C(25) P(1) C(31) . . . . -14.7(5) no C(31) C(32) C(33) C(34) . . . . 0.2(8) no C(31) C(36) C(35) C(34) . . . . 0.6(8) no C(32) C(31) C(36) C(35) . . . . 1.1(8) no C(32) C(33) C(34) C(35) . . . . 1.5(8) no C(33) C(32) C(31) C(36) . . . . -1.6(8) no C(33) C(34) C(35) C(36) . . . . -1.9(8) no C(37) C(38) C(39) C(40) . . . . 0(2) no C(37) C(42) C(41) C(40) . . . . 2(1) no C(38) C(37) C(42) C(41) . . . . 0(1) no C(38) C(39) C(40) C(41) . . . . 2(2) no C(39) C(38) C(37) C(42) . . . . -1(1) no C(39) C(40) C(41) C(42) . . . . -4(1) no #--------------------------------------------------------------------------- #-- #===END data_rxb7 _database_code_CSD 186316 #--------------------------------------------------------------------------- #-- _audit_creation_date '2002-02-26' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; Refinement by David Hockless Report by David Hockless September 1994 Cif edited by Tony Willis (hence e-mail address) for Martin Bennett Mar 2002 2002-03-20 passes checkcif with minor warnings. Rigaku AFC6R diffractometer with extended arm and evacuated collimator and beam tunnel. Data cannot be collected beyond \y 60 deg in this configuration. ; #--------------------------------------------------------------------------- #-- _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; DIRDIF92 PATTY (Beurskens, 1992) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #--------------------------------------------------------------------------- #-- _cell_length_a 10.900(2) _cell_length_b 9.566(3) _cell_length_c 18.439(3) _cell_angle_alpha 90 _cell_angle_beta 101.99(2) _cell_angle_gamma 90 _cell_volume 1880.7(7) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 32.2 _cell_measurement_theta_max 49.7 #--------------------------------------------------------------------------- #-- _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 'plate' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 1.478 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 836.82 _chemical_formula_analytical ? _chemical_formula_sum 'C36 H60 Cl4 Ru2 ' _chemical_formula_moiety 'C36 H60 Cl4 Ru2 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 864.00 _exptl_absorpt_coefficient_mu 9.285 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max .476 _exptl_absorpt_correction_T_min .184 _exptl_special_details ; The scan width was (1.20+0.30tan\q)\% with an \w scan speed of 8\% per minute (up to 5 scans to achieve I/\s(I) > 10). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #--------------------------------------------------------------------------- #-- _diffrn_special_details ; Rigaku AFC6R diffractometer with extended arm and evacuated collimator and beam tunnel. Data cannot be collected beyond \y 60 deg in this configuration. ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC6R' _diffrn_measurement_device_details ; Rigaku AFC6R diffractometer with extended arm and evacuated collimator and beam tunnel. Data cannot be collected beyond \y 60 deg in this configuration. ; _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.26 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 0 0 0 3 1 0 0 2 _diffrn_reflns_number 3179 _reflns_number_total 2803 _reflns_number_gt 1953 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.05261 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.45 _diffrn_reflns_theta_max 60.10 _diffrn_reflns_theta_full 60. _diffrn_measured_fraction_theta_max 1. _diffrn_measured_fraction_theta_full 1. _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.03099 _diffrn_orient_matrix_UB_12 0.00100 _diffrn_orient_matrix_UB_13 0.04738 _diffrn_orient_matrix_UB_21 0.08730 _diffrn_orient_matrix_UB_22 0.01765 _diffrn_orient_matrix_UB_23 0.02830 _diffrn_orient_matrix_UB_31 -0.01466 _diffrn_orient_matrix_UB_32 0.10303 _diffrn_orient_matrix_UB_33 -0.00531 #--------------------------------------------------------------------------- #-- 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 72 0.017 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 120 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl 0 8 0.348 0.702 ;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) ; #--------------------------------------------------------------------------- #-- 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) -0.00036(5) 0.12349(7) 0.07921(3) 0.0340(2) 1.000 . Uani d ? Cl(1) -0.0546(2) 0.1199(2) -0.05679(9) 0.0455(5) 1.000 . Uani d ? Cl(2) 0.2083(2) 0.1862(3) 0.0680(1) 0.0645(7) 1.000 . Uani d ? C(1) 0.0320(7) 0.2136(9) 0.1891(4) 0.041(2) 1.000 . Uani d ? C(2) -0.0219(7) 0.3164(8) 0.1360(4) 0.040(2) 1.000 . Uani d ? C(3) -0.1351(7) 0.2873(9) 0.0861(4) 0.041(2) 1.000 . Uani d ? C(4) -0.1960(6) 0.1538(9) 0.0883(4) 0.038(2) 1.000 . Uani d ? C(5) -0.1425(7) 0.0499(9) 0.1385(4) 0.044(3) 1.000 . Uani d ? C(6) -0.0242(7) 0.0801(9) 0.1904(4) 0.042(3) 1.000 . Uani d ? C(7) 0.1571(7) 0.241(1) 0.2418(5) 0.073(3) 1.000 . Uani d ? C(8) 0.0442(9) 0.453(1) 0.1328(6) 0.072(4) 1.000 . Uani d ? C(9) -0.1886(8) 0.393(1) 0.0271(5) 0.072(3) 1.000 . Uani d ? C(10) -0.3153(7) 0.121(1) 0.0309(5) 0.076(3) 1.000 . Uani d ? C(11) -0.1986(9) -0.094(1) 0.1378(5) 0.072(4) 1.000 . Uani d ? C(12) 0.0420(9) -0.036(1) 0.2398(5) 0.077(4) 1.000 . Uani d ? C(13) 0.1479(8) 0.303(1) 0.3142(5) 0.098(4) 1.000 . Uani d ? C(14) 0.0097(9) 0.567(1) 0.1806(6) 0.084(4) 1.000 . Uani d ? C(15) -0.2801(9) 0.496(1) 0.0474(5) 0.085(4) 1.000 . Uani d ? C(16) -0.4331(8) 0.164(1) 0.0575(6) 0.108(5) 1.000 . Uani d ? C(17) -0.290(1) -0.108(1) 0.1893(7) 0.117(5) 1.000 . Uani d ? C(18) 0.013(1) -0.043(1) 0.3163(6) 0.108(5) 1.000 . Uani d ? H(7a) 0.2008 0.1552 0.2509 0.088 1.000 . Uiso c ? H(7b) 0.2037 0.3041 0.2180 0.088 1.000 . Uiso c ? H(8a) 0.1318 0.4364 0.1478 0.087 1.000 . Uiso c ? H(8b) 0.0256 0.4844 0.0829 0.087 1.000 . Uiso c ? H(9a) -0.1206 0.4450 0.0156 0.086 1.000 . Uiso c ? H(9b) -0.2300 0.3438 -0.0157 0.086 1.000 . Uiso c ? H(10a) -0.3129 0.1702 -0.0136 0.091 1.000 . Uiso c ? H(10b) -0.3185 0.0234 0.0213 0.091 1.000 . Uiso c ? H(11a) -0.2418 -0.1147 0.0887 0.086 1.000 . Uiso c ? H(11b) -0.1326 -0.1595 0.1526 0.086 1.000 . Uiso c ? H(12a) 0.0187 -0.1222 0.2157 0.093 1.000 . Uiso c ? H(12b) 0.1297 -0.0221 0.2453 0.093 1.000 . Uiso c ? H(13a) 0.2297 0.3194 0.3427 0.118 1.000 . Uiso c ? H(13b) 0.1030 0.3884 0.3064 0.118 1.000 . Uiso c ? H(13c) 0.1049 0.2395 0.3401 0.118 1.000 . Uiso c ? H(14a) 0.0291 0.5385 0.2311 0.101 1.000 . Uiso c ? H(14b) 0.0557 0.6492 0.1748 0.101 1.000 . Uiso c ? H(14c) -0.0776 0.5859 0.1663 0.101 1.000 . Uiso c ? H(15a) -0.2402 0.5482 0.0895 0.102 1.000 . Uiso c ? H(15b) -0.3085 0.5573 0.0070 0.102 1.000 . Uiso c ? H(15c) -0.3496 0.4466 0.0587 0.102 1.000 . Uiso c ? H(16a) -0.4303 0.2610 0.0679 0.129 1.000 . Uiso c ? H(16b) -0.5049 0.1435 0.0200 0.129 1.000 . Uiso c ? H(16c) -0.4376 0.1131 0.1012 0.129 1.000 . Uiso c ? H(17a) -0.2481 -0.0885 0.2388 0.140 1.000 . Uiso c ? H(17b) -0.3573 -0.0439 0.1748 0.140 1.000 . Uiso c ? H(17c) -0.3224 -0.2007 0.1867 0.140 1.000 . Uiso c ? H(18a) 0.0366 0.0419 0.3418 0.130 1.000 . Uiso c ? H(18b) -0.0742 -0.0585 0.3122 0.130 1.000 . Uiso c ? H(18c) 0.0587 -0.1184 0.3430 0.130 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) 0.0230(3) 0.0486(4) 0.0310(3) -0.0014(4) 0.0071(2) -0.0042(4) Cl(1) 0.045(1) 0.058(1) 0.0335(9) 0.013(1) 0.0066(8) 0.001(1) Cl(2) 0.035(1) 0.094(2) 0.072(1) -0.019(1) 0.027(1) -0.025(1) C(1) 0.026(4) 0.065(6) 0.030(4) -0.004(4) 0.002(3) -0.011(4) C(2) 0.036(4) 0.039(5) 0.049(5) -0.001(4) 0.017(4) -0.010(4) C(3) 0.049(5) 0.049(5) 0.027(4) 0.013(4) 0.015(4) -0.001(4) C(4) 0.031(4) 0.062(6) 0.025(4) 0.006(4) 0.011(3) -0.019(4) C(5) 0.034(4) 0.048(6) 0.058(5) -0.010(4) 0.027(4) -0.008(4) C(6) 0.033(4) 0.061(6) 0.036(4) 0.012(4) 0.015(4) 0.005(4) C(7) 0.029(5) 0.13(1) 0.055(6) -0.012(6) -0.001(4) -0.024(6) C(8) 0.069(7) 0.064(7) 0.096(8) -0.024(6) 0.044(6) -0.013(6) C(9) 0.077(6) 0.087(8) 0.057(5) 0.038(6) 0.029(5) 0.024(6) C(10) 0.031(4) 0.124(9) 0.065(6) 0.008(6) -0.006(4) -0.044(7) C(11) 0.075(7) 0.053(7) 0.103(8) -0.020(5) 0.053(6) -0.013(6) C(12) 0.086(8) 0.088(8) 0.060(6) 0.029(7) 0.021(5) 0.027(6) C(13) 0.052(6) 0.18(1) 0.054(6) -0.011(7) -0.009(5) -0.043(7) C(14) 0.086(8) 0.054(7) 0.12(1) -0.017(6) 0.041(7) -0.020(7) C(15) 0.078(7) 0.101(9) 0.081(7) 0.048(7) 0.026(6) 0.022(7) C(16) 0.029(5) 0.17(1) 0.126(9) 0.000(7) 0.010(5) -0.079(9) C(17) 0.106(9) 0.090(9) 0.19(1) -0.045(8) 0.111(9) -0.015(9) C(18) 0.15(1) 0.12(1) 0.071(7) 0.041(9) 0.049(7) 0.038(7) #--------------------------------------------------------------------------- #-- _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) + 0.00004|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 1953 _refine_ls_number_parameters 190 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0390 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0400 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 2.170 _refine_ls_shift/su_max 0.0100 _refine_ls_shift/su_mean 0.001 _refine_diff_density_min -1.07 _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) Cl(1) 2.454(2) . . yes Ru(1) Cl(1) 2.460(2) . 3 yes Ru(1) Cl(2) 2.402(2) . . yes Ru(1) C(1) 2.163(7) . . yes Ru(1) C(2) 2.158(7) . . yes Ru(1) C(3) 2.170(7) . . yes Ru(1) C(4) 2.193(7) . . yes Ru(1) C(5) 2.190(7) . . yes Ru(1) C(6) 2.159(7) . . yes C(1) C(2) 1.43(1) . . yes C(1) C(6) 1.42(1) . . yes C(1) C(7) 1.524(9) . . yes C(2) C(3) 1.405(9) . . yes C(2) C(8) 1.50(1) . . yes C(3) C(4) 1.44(1) . . yes C(3) C(9) 1.51(1) . . yes C(4) C(5) 1.40(1) . . yes C(4) C(10) 1.529(9) . . yes C(5) C(6) 1.47(1) . . yes C(5) C(11) 1.51(1) . . yes C(6) C(12) 1.52(1) . . yes C(7) C(13) 1.48(1) . . yes C(7) H(7a) 0.95 . . no C(7) H(7b) 0.95 . . no C(8) C(14) 1.50(1) . . yes C(8) H(8a) 0.95 . . no C(8) H(8b) 0.95 . . no C(9) C(15) 1.50(1) . . yes C(9) H(9a) 0.95 . . no C(9) H(9b) 0.95 . . no C(10) C(16) 1.52(1) . . yes C(10) H(10a) 0.95 . . no C(10) H(10b) 0.95 . . no C(11) C(17) 1.52(1) . . yes C(11) H(11a) 0.95 . . no C(11) H(11b) 0.95 . . no C(12) C(18) 1.51(1) . . yes C(12) H(12a) 0.95 . . no C(12) H(12b) 0.95 . . no C(13) H(13a) 0.95 . . no C(13) H(13b) 0.95 . . no C(13) H(13c) 0.95 . . no C(14) H(14a) 0.95 . . no C(14) H(14b) 0.95 . . no C(14) H(14c) 0.95 . . no C(15) H(15a) 0.95 . . no C(15) H(15b) 0.95 . . no C(15) H(15c) 0.95 . . no C(16) H(16a) 0.95 . . no C(16) H(16b) 0.95 . . no C(16) H(16c) 0.95 . . no C(17) H(17a) 0.95 . . no C(17) H(17b) 0.95 . . no C(17) H(17c) 0.95 . . no C(18) H(18a) 0.95 . . no C(18) H(18b) 0.95 . . no C(18) H(18c) 0.95 . . 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(1) 80.23(7) . . 3 yes Cl(1) Ru(1) Cl(2) 86.97(7) . . . yes Cl(1) Ru(1) C(1) 157.0(2) . . . yes Cl(1) Ru(1) C(2) 118.7(2) . . . yes Cl(1) Ru(1) C(3) 92.7(2) . . . yes Cl(1) Ru(1) C(4) 92.8(2) . . . yes Cl(1) Ru(1) C(5) 117.4(2) . . . yes Cl(1) Ru(1) C(6) 156.4(2) . . . yes Cl(1) Ru(1) Cl(2) 87.37(8) 3 . . yes Cl(1) Ru(1) C(1) 122.5(2) 3 . . yes Cl(1) Ru(1) C(2) 161.0(2) 3 . . yes Cl(1) Ru(1) C(3) 152.2(2) 3 . . yes Cl(1) Ru(1) C(4) 114.4(2) 3 . . yes Cl(1) Ru(1) C(5) 90.1(2) 3 . . yes Cl(1) Ru(1) C(6) 93.4(2) 3 . . yes Cl(2) Ru(1) C(1) 90.4(2) . . . yes Cl(2) Ru(1) C(2) 91.6(2) . . . yes Cl(2) Ru(1) C(3) 119.3(2) . . . yes Cl(2) Ru(1) C(4) 157.9(2) . . . yes Cl(2) Ru(1) C(5) 154.7(2) . . . yes Cl(2) Ru(1) C(6) 115.6(2) . . . yes C(1) Ru(1) C(2) 38.5(3) . . . yes C(1) Ru(1) C(3) 68.8(3) . . . yes C(1) Ru(1) C(4) 81.3(3) . . . yes C(1) Ru(1) C(5) 69.8(3) . . . yes C(1) Ru(1) C(6) 38.3(3) . . . yes C(2) Ru(1) C(3) 37.9(3) . . . yes C(2) Ru(1) C(4) 69.2(3) . . . yes C(2) Ru(1) C(5) 82.7(3) . . . yes C(2) Ru(1) C(6) 69.9(3) . . . yes C(3) Ru(1) C(4) 38.7(3) . . . yes C(3) Ru(1) C(5) 69.2(3) . . . yes C(3) Ru(1) C(6) 82.3(3) . . . yes C(4) Ru(1) C(5) 37.3(3) . . . yes C(4) Ru(1) C(6) 69.1(3) . . . yes C(5) Ru(1) C(6) 39.4(3) . . . yes Ru(1) Cl(1) Ru(1) 99.77(7) . . 3 yes Ru(1) C(1) C(2) 70.6(4) . . . yes Ru(1) C(1) C(6) 70.7(4) . . . yes Ru(1) C(1) C(7) 128.1(6) . . . yes C(2) C(1) C(6) 120.9(7) . . . yes C(2) C(1) C(7) 120.3(8) . . . yes C(6) C(1) C(7) 118.6(8) . . . yes Ru(1) C(2) C(1) 70.9(4) . . . yes Ru(1) C(2) C(3) 71.5(4) . . . yes Ru(1) C(2) C(8) 128.6(6) . . . yes C(1) C(2) C(3) 119.6(7) . . . yes C(1) C(2) C(8) 119.6(7) . . . yes C(3) C(2) C(8) 120.7(8) . . . yes Ru(1) C(3) C(2) 70.6(4) . . . yes Ru(1) C(3) C(4) 71.5(4) . . . yes Ru(1) C(3) C(9) 127.3(5) . . . yes C(2) C(3) C(4) 120.2(7) . . . yes C(2) C(3) C(9) 119.5(8) . . . yes C(4) C(3) C(9) 120.2(7) . . . yes Ru(1) C(4) C(3) 69.8(4) . . . yes Ru(1) C(4) C(5) 71.3(4) . . . yes Ru(1) C(4) C(10) 128.4(5) . . . yes C(3) C(4) C(5) 121.0(6) . . . yes C(3) C(4) C(10) 119.5(8) . . . yes C(5) C(4) C(10) 119.3(8) . . . yes Ru(1) C(5) C(4) 71.5(4) . . . yes Ru(1) C(5) C(6) 69.2(4) . . . yes Ru(1) C(5) C(11) 128.1(6) . . . yes C(4) C(5) C(6) 118.7(7) . . . yes C(4) C(5) C(11) 122.1(8) . . . yes C(6) C(5) C(11) 119.1(8) . . . yes Ru(1) C(6) C(1) 71.0(4) . . . yes Ru(1) C(6) C(5) 71.4(4) . . . yes Ru(1) C(6) C(12) 125.1(6) . . . yes C(1) C(6) C(5) 119.4(7) . . . yes C(1) C(6) C(12) 120.9(7) . . . yes C(5) C(6) C(12) 119.5(8) . . . yes C(1) C(7) C(13) 115.1(7) . . . yes C(1) C(7) H(7a) 108.1 . . . no C(1) C(7) H(7b) 108.0 . . . no C(13) C(7) H(7a) 108.1 . . . no C(13) C(7) H(7b) 108.0 . . . no H(7a) C(7) H(7b) 109.5 . . . no C(2) C(8) C(14) 115.5(8) . . . yes C(2) C(8) H(8a) 107.9 . . . no C(2) C(8) H(8b) 107.9 . . . no C(14) C(8) H(8a) 107.9 . . . no C(14) C(8) H(8b) 108.0 . . . no H(8a) C(8) H(8b) 109.5 . . . no C(3) C(9) C(15) 115.7(7) . . . yes C(3) C(9) H(9a) 107.9 . . . no C(3) C(9) H(9b) 107.9 . . . no C(15) C(9) H(9a) 107.9 . . . no C(15) C(9) H(9b) 107.9 . . . no H(9a) C(9) H(9b) 109.5 . . . no C(4) C(10) C(16) 112.1(7) . . . yes C(4) C(10) H(10a) 108.8 . . . no C(4) C(10) H(10b) 108.9 . . . no C(16) C(10) H(10a) 108.8 . . . no C(16) C(10) H(10b) 108.8 . . . no H(10a) C(10) H(10b) 109.4 . . . no C(5) C(11) C(17) 113.2(8) . . . yes C(5) C(11) H(11a) 108.5 . . . no C(5) C(11) H(11b) 108.6 . . . no C(17) C(11) H(11a) 108.4 . . . no C(17) C(11) H(11b) 108.6 . . . no H(11a) C(11) H(11b) 109.5 . . . no C(6) C(12) C(18) 115.6(9) . . . yes C(6) C(12) H(12a) 107.9 . . . no C(6) C(12) H(12b) 107.9 . . . no C(18) C(12) H(12a) 107.9 . . . no C(18) C(12) H(12b) 108.0 . . . no H(12a) C(12) H(12b) 109.5 . . . no C(7) C(13) H(13a) 109.5 . . . no C(7) C(13) H(13b) 109.5 . . . no C(7) C(13) H(13c) 109.4 . . . no H(13a) C(13) H(13b) 109.5 . . . no H(13a) C(13) H(13c) 109.4 . . . no H(13b) C(13) H(13c) 109.4 . . . no C(8) C(14) H(14a) 109.5 . . . no C(8) C(14) H(14b) 109.5 . . . no C(8) C(14) H(14c) 109.5 . . . no H(14a) C(14) H(14b) 109.5 . . . no H(14a) C(14) H(14c) 109.5 . . . no H(14b) C(14) H(14c) 109.4 . . . no C(9) C(15) H(15a) 109.5 . . . no C(9) C(15) H(15b) 109.5 . . . no C(9) C(15) H(15c) 109.4 . . . no H(15a) C(15) H(15b) 109.5 . . . no H(15a) C(15) H(15c) 109.5 . . . no H(15b) C(15) H(15c) 109.5 . . . no C(10) C(16) H(16a) 109.5 . . . no C(10) C(16) H(16b) 109.5 . . . no C(10) C(16) H(16c) 109.5 . . . no H(16a) C(16) H(16b) 109.4 . . . no H(16a) C(16) H(16c) 109.4 . . . no H(16b) C(16) H(16c) 109.5 . . . no C(11) C(17) H(17a) 109.4 . . . no C(11) C(17) H(17b) 109.7 . . . no C(11) C(17) H(17c) 109.5 . . . no H(17a) C(17) H(17b) 109.4 . . . no H(17a) C(17) H(17c) 109.2 . . . no H(17b) C(17) H(17c) 109.6 . . . no C(12) C(18) H(18a) 109.5 . . . no C(12) C(18) H(18b) 109.5 . . . no C(12) C(18) H(18c) 109.5 . . . no H(18a) C(18) H(18b) 109.5 . . . no H(18a) C(18) H(18c) 109.5 . . . no H(18b) C(18) H(18c) 109.4 . . . 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(1) Cl(1) . . 3 3 0.0000 no Ru(1) Cl(1) Ru(1) Cl(2) . . 3 3 87.38(8) no Ru(1) Cl(1) Ru(1) C(1) . . 3 3 176.2(2) no Ru(1) Cl(1) Ru(1) C(2) . . 3 3 174.8(6) no Ru(1) Cl(1) Ru(1) C(3) . . 3 3 -77.1(4) no Ru(1) Cl(1) Ru(1) C(4) . . 3 3 -88.6(2) no Ru(1) Cl(1) Ru(1) C(5) . . 3 3 -117.8(2) no Ru(1) Cl(1) Ru(1) C(6) . . 3 3 -157.1(2) no Ru(1) Cl(1) Ru(1) Cl(1) . 3 3 . 0.0000 no Ru(1) Cl(1) Ru(1) Cl(2) . 3 3 3 -87.85(8) no Ru(1) Cl(1) Ru(1) C(1) . 3 3 3 -171.8(5) no Ru(1) Cl(1) Ru(1) C(2) . 3 3 3 -178.1(2) no Ru(1) Cl(1) Ru(1) C(3) . 3 3 3 152.9(2) no Ru(1) Cl(1) Ru(1) C(4) . 3 3 3 114.2(2) no Ru(1) Cl(1) Ru(1) C(5) . 3 3 3 85.0(3) no Ru(1) Cl(1) Ru(1) C(6) . 3 3 3 75.9(5) no Ru(1) C(1) C(2) C(3) . . . . 54.3(6) no Ru(1) C(1) C(2) C(8) . . . . -124.3(7) no Ru(1) C(1) C(6) C(5) . . . . -54.5(6) no Ru(1) C(1) C(6) C(12) . . . . 120.1(7) no Ru(1) C(1) C(7) C(13) . . . . -179.1(8) no Ru(1) C(2) C(1) C(6) . . . . -51.7(6) no Ru(1) C(2) C(1) C(7) . . . . 123.4(7) no Ru(1) C(2) C(3) C(4) . . . . 53.6(6) no Ru(1) C(2) C(3) C(9) . . . . -122.6(7) no Ru(1) C(2) C(8) C(14) . . . . -178.7(7) no Ru(1) C(3) C(2) C(1) . . . . -54.1(6) no Ru(1) C(3) C(2) C(8) . . . . 124.5(7) no Ru(1) C(3) C(4) C(5) . . . . 51.7(6) no Ru(1) C(3) C(4) C(10) . . . . -123.6(6) no Ru(1) C(3) C(9) C(15) . . . . -179.6(7) no Ru(1) C(4) C(3) C(2) . . . . -53.2(6) no Ru(1) C(4) C(3) C(9) . . . . 123.0(7) no Ru(1) C(4) C(5) C(6) . . . . 52.3(6) no Ru(1) C(4) C(5) C(11) . . . . -124.0(7) no Ru(1) C(4) C(10) C(16) . . . . -177.5(8) no Ru(1) C(5) C(4) C(3) . . . . -51.0(6) no Ru(1) C(5) C(4) C(10) . . . . 124.2(6) no Ru(1) C(5) C(6) C(1) . . . . 54.3(6) no Ru(1) C(5) C(6) C(12) . . . . -120.4(7) no Ru(1) C(5) C(11) C(17) . . . . 177.0(7) no Ru(1) C(6) C(1) C(2) . . . . 51.6(6) no Ru(1) C(6) C(1) C(7) . . . . -123.6(7) no Ru(1) C(6) C(5) C(4) . . . . -53.4(6) no Ru(1) C(6) C(5) C(11) . . . . 123.0(7) no Ru(1) C(6) C(12) C(18) . . . . 178.4(8) no Cl(1) Ru(1) Cl(1) Ru(1) . . 3 3 0.0000 no Cl(1) Ru(1) C(1) C(2) . . . . 8.8(8) no Cl(1) Ru(1) C(1) C(6) . . . . 143.3(5) no Cl(1) Ru(1) C(1) C(7) . . . . -105.0(8) no Cl(1) Ru(1) C(2) C(1) . . . . -176.1(4) no Cl(1) Ru(1) C(2) C(3) . . . . 52.0(5) no Cl(1) Ru(1) C(2) C(8) . . . . -62.9(8) no Cl(1) Ru(1) C(3) C(2) . . . . -136.2(4) no Cl(1) Ru(1) C(3) C(4) . . . . 91.0(4) no Cl(1) Ru(1) C(3) C(9) . . . . -23.3(8) no Cl(1) Ru(1) C(4) C(3) . . . . -90.9(4) no Cl(1) Ru(1) C(4) C(5) . . . . 134.3(4) no Cl(1) Ru(1) C(4) C(10) . . . . 21.3(8) no Cl(1) Ru(1) C(5) C(4) . . . . -53.7(5) no Cl(1) Ru(1) C(5) C(6) . . . . 174.3(4) no Cl(1) Ru(1) C(5) C(11) . . . . 63.0(8) no Cl(1) Ru(1) C(6) C(1) . . . . -144.4(5) no Cl(1) Ru(1) C(6) C(5) . . . . -12.8(8) no Cl(1) Ru(1) C(6) C(12) . . . . 100.7(8) no Cl(1) Ru(1) Cl(1) Ru(1) . 3 3 . 0.0000 no Cl(1) Ru(1) C(1) C(2) . 3 3 3 -179.2(4) no Cl(1) Ru(1) C(1) C(6) . 3 3 3 46.2(4) no Cl(1) Ru(1) C(1) C(7) . 3 3 3 -65.5(9) no Cl(1) Ru(1) C(2) C(1) . 3 3 3 2.0(9) no Cl(1) Ru(1) C(2) C(3) . 3 3 3 133.8(6) no Cl(1) Ru(1) C(2) C(8) . 3 3 3 -111.2(9) no Cl(1) Ru(1) C(3) C(2) . 3 3 3 -149.7(4) no Cl(1) Ru(1) C(3) C(4) . 3 3 3 -16.9(7) no Cl(1) Ru(1) C(3) C(9) . 3 3 3 97.4(8) no Cl(1) Ru(1) C(4) C(3) . 3 3 3 171.5(3) no Cl(1) Ru(1) C(4) C(5) . 3 3 3 -53.7(4) no Cl(1) Ru(1) C(4) C(10) . 3 3 3 59.2(9) no Cl(1) Ru(1) C(5) C(4) . 3 3 3 132.7(4) no Cl(1) Ru(1) C(5) C(6) . 3 3 3 -95.2(4) no Cl(1) Ru(1) C(5) C(11) . 3 3 3 16.1(8) no Cl(1) Ru(1) C(6) C(1) . 3 3 3 -142.4(4) no Cl(1) Ru(1) C(6) C(5) . 3 3 3 86.0(4) no Cl(1) Ru(1) C(6) C(12) . 3 3 3 -27.5(8) no Cl(2) Ru(1) C(1) C(2) . . . . 92.1(4) no Cl(2) Ru(1) C(1) C(6) . . . . -133.4(4) no Cl(2) Ru(1) C(1) C(7) . . . . -21.7(8) no Cl(2) Ru(1) C(2) C(1) . . . . -88.7(4) no Cl(2) Ru(1) C(2) C(3) . . . . 139.5(4) no Cl(2) Ru(1) C(2) C(8) . . . . 24.5(8) no Cl(2) Ru(1) C(3) C(2) . . . . -48.1(5) no Cl(2) Ru(1) C(3) C(4) . . . . 179.0(3) no Cl(2) Ru(1) C(3) C(9) . . . . 64.8(8) no Cl(2) Ru(1) C(4) C(3) . . . . -2.2(7) no Cl(2) Ru(1) C(4) C(5) . . . . -137.0(5) no Cl(2) Ru(1) C(4) C(10) . . . . 110.0(8) no Cl(2) Ru(1) C(5) C(4) . . . . 143.2(4) no Cl(2) Ru(1) C(5) C(6) . . . . 11.2(8) no Cl(2) Ru(1) C(5) C(11) . . . . -100.1(8) no Cl(2) Ru(1) C(6) C(1) . . . . 53.7(4) no Cl(2) Ru(1) C(6) C(5) . . . . -174.7(4) no Cl(2) Ru(1) C(6) C(12) . . . . -61.2(8) no C(1) Ru(1) C(2) C(3) . . . . -131.8(7) no C(1) Ru(1) C(2) C(8) . . . . 113.2(9) no C(1) Ru(1) C(3) C(2) . . . . 29.9(4) no C(1) Ru(1) C(3) C(4) . . . . -103.0(4) no C(1) Ru(1) C(3) C(9) . . . . 142.7(9) no C(1) Ru(1) C(4) C(3) . . . . 66.8(4) no C(1) Ru(1) C(4) C(5) . . . . -68.0(5) no C(1) Ru(1) C(4) C(10) . . . . 179.0(9) no C(1) Ru(1) C(5) C(4) . . . . 102.4(5) no C(1) Ru(1) C(5) C(6) . . . . -29.6(4) no C(1) Ru(1) C(5) C(11) . . . . -140.9(9) no C(1) Ru(1) C(6) C(5) . . . . 131.6(6) no C(1) Ru(1) C(6) C(12) . . . . -114.9(9) no C(1) C(2) Ru(1) C(3) . . . . 131.8(7) no C(1) C(2) Ru(1) C(4) . . . . 102.5(5) no C(1) C(2) Ru(1) C(5) . . . . 66.6(5) no C(1) C(2) Ru(1) C(6) . . . . 28.1(4) no C(1) C(2) C(3) C(4) . . . . 0(1) no C(1) C(2) C(3) C(9) . . . . -176.7(7) no C(1) C(2) C(8) C(14) . . . . -90(1) no C(1) C(6) Ru(1) C(2) . . . . -28.2(4) no C(1) C(6) Ru(1) C(3) . . . . -65.2(4) no C(1) C(6) Ru(1) C(4) . . . . -102.8(5) no C(1) C(6) Ru(1) C(5) . . . . -131.6(6) no C(1) C(6) C(5) C(4) . . . . 1(1) no C(1) C(6) C(5) C(11) . . . . 177.3(7) no C(1) C(6) C(12) C(18) . . . . 91(1) no C(2) Ru(1) C(1) C(6) . . . . 134.5(6) no C(2) Ru(1) C(1) C(7) . . . . -114(1) no C(2) Ru(1) C(3) C(4) . . . . -132.8(6) no C(2) Ru(1) C(3) C(9) . . . . 113(1) no C(2) Ru(1) C(4) C(3) . . . . 28.8(4) no C(2) Ru(1) C(4) C(5) . . . . -106.0(5) no C(2) Ru(1) C(4) C(10) . . . . 141.0(9) no C(2) Ru(1) C(5) C(4) . . . . 64.9(5) no C(2) Ru(1) C(5) C(6) . . . . -67.1(5) no C(2) Ru(1) C(5) C(11) . . . . -178.4(8) no C(2) Ru(1) C(6) C(5) . . . . 103.4(5) no C(2) Ru(1) C(6) C(12) . . . . -143.1(8) no C(2) C(1) Ru(1) C(3) . . . . -29.4(4) no C(2) C(1) Ru(1) C(4) . . . . -67.4(5) no C(2) C(1) Ru(1) C(5) . . . . -104.1(5) no C(2) C(1) Ru(1) C(6) . . . . -134.5(6) no C(2) C(1) C(6) C(5) . . . . -3(1) no C(2) C(1) C(6) C(12) . . . . 171.7(7) no C(2) C(1) C(7) C(13) . . . . 93(1) no C(2) C(3) Ru(1) C(4) . . . . 132.8(6) no C(2) C(3) Ru(1) C(5) . . . . 105.5(5) no C(2) C(3) Ru(1) C(6) . . . . 67.0(5) no C(2) C(3) C(4) C(5) . . . . -2(1) no C(2) C(3) C(4) C(10) . . . . -176.7(7) no C(2) C(3) C(9) C(15) . . . . -92(1) no C(3) Ru(1) C(1) C(6) . . . . 105.1(5) no C(3) Ru(1) C(1) C(7) . . . . -143.2(9) no C(3) Ru(1) C(2) C(8) . . . . -115(1) no C(3) Ru(1) C(4) C(5) . . . . -134.8(6) no C(3) Ru(1) C(4) C(10) . . . . 112(1) no C(3) Ru(1) C(5) C(4) . . . . 28.3(4) no C(3) Ru(1) C(5) C(6) . . . . -103.7(5) no C(3) Ru(1) C(5) C(11) . . . . 145.0(9) no C(3) Ru(1) C(6) C(5) . . . . 66.4(5) no C(3) Ru(1) C(6) C(12) . . . . 179.9(8) no C(3) C(2) Ru(1) C(4) . . . . -29.3(4) no C(3) C(2) Ru(1) C(5) . . . . -65.3(5) no C(3) C(2) Ru(1) C(6) . . . . -103.8(5) no C(3) C(2) C(1) C(6) . . . . 3(1) no C(3) C(2) C(1) C(7) . . . . 177.8(7) no C(3) C(2) C(8) C(14) . . . . 91(1) no C(3) C(4) Ru(1) C(5) . . . . 134.8(6) no C(3) C(4) Ru(1) C(6) . . . . 104.5(5) no C(3) C(4) C(5) C(6) . . . . 1(1) no C(3) C(4) C(5) C(11) . . . . -175.0(7) no C(3) C(4) C(10) C(16) . . . . -91(1) no C(4) Ru(1) C(1) C(6) . . . . 67.1(4) no C(4) Ru(1) C(1) C(7) . . . . 178.8(9) no C(4) Ru(1) C(2) C(8) . . . . -144.3(8) no C(4) Ru(1) C(3) C(9) . . . . -114.3(9) no C(4) Ru(1) C(5) C(6) . . . . -132.0(7) no C(4) Ru(1) C(5) C(11) . . . . 117(1) no C(4) Ru(1) C(6) C(5) . . . . 28.8(4) no C(4) Ru(1) C(6) C(12) . . . . 142.3(8) no C(4) C(3) Ru(1) C(5) . . . . -27.4(4) no C(4) C(3) Ru(1) C(6) . . . . -65.8(4) no C(4) C(3) C(2) C(8) . . . . 178.1(7) no C(4) C(3) C(9) C(15) . . . . 91(1) no C(4) C(5) Ru(1) C(6) . . . . 132.0(7) no C(4) C(5) C(6) C(12) . . . . -173.8(7) no C(4) C(5) C(11) C(17) . . . . -92(1) no C(5) Ru(1) C(1) C(6) . . . . 30.4(4) no C(5) Ru(1) C(1) C(7) . . . . 142.1(9) no C(5) Ru(1) C(2) C(8) . . . . 179.7(8) no C(5) Ru(1) C(3) C(9) . . . . -141.7(8) no C(5) Ru(1) C(4) C(10) . . . . -113(1) no C(5) Ru(1) C(6) C(12) . . . . 113.5(9) no C(5) C(4) Ru(1) C(6) . . . . -30.3(4) no C(5) C(4) C(3) C(9) . . . . 174.7(7) no C(5) C(4) C(10) C(16) . . . . 94(1) no C(5) C(6) C(1) C(7) . . . . -178.1(7) no C(5) C(6) C(12) C(18) . . . . -94(1) no C(6) Ru(1) C(1) C(7) . . . . 112(1) no C(6) Ru(1) C(2) C(8) . . . . 141.2(8) no C(6) Ru(1) C(3) C(9) . . . . 179.9(8) no C(6) Ru(1) C(4) C(10) . . . . -143.3(9) no C(6) Ru(1) C(5) C(11) . . . . -111(1) no C(6) C(1) C(2) C(8) . . . . -175.9(7) no C(6) C(1) C(7) C(13) . . . . -92(1) no C(6) C(5) C(4) C(10) . . . . 176.5(6) no C(6) C(5) C(11) C(17) . . . . 92(1) no C(7) C(1) C(2) C(8) . . . . -1(1) no C(7) C(1) C(6) C(12) . . . . -3(1) no C(8) C(2) C(3) C(9) . . . . 2(1) no C(9) C(3) C(4) C(10) . . . . -1(1) no C(10) C(4) C(5) C(11) . . . . 0(1) no C(11) C(5) C(6) C(12) . . . . 3(1) no #--------------------------------------------------------------------------- #-- #===END data_ruben _database_code_CSD 186317 _audit_creation_date 2002-03-07T19:13:14-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FM _chemical_name_systematic ; (\h^6^-hexaethylbenzene)(\h^4^-cycloocta-1,5-diene)ruthenium(0) ; _chemical_formula_moiety 'C52 H84 Ru2' _chemical_formula_sum 'C52 H84 Ru2' _chemical_formula_weight 911.33 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.578(3) _cell_length_b 10.712(3) _cell_length_c 13.336(4) _cell_angle_alpha 68.61(3) _cell_angle_beta 84.16(3) _cell_angle_gamma 64.32(3) _cell_volume 1145.6(6) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 30 _cell_measurement_theta_min 13.14 _cell_measurement_theta_max 15.42 _exptl_crystal_description Prism _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.321 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 484 _exptl_special_details ; ? ; _exptl_absorpt_coefficient_mu 0.692 _exptl_absorpt_correction_type none _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Ital Structures' _diffrn_measurement_method '2\q/\w scans' _diffrn_standards_number 2 _diffrn_standards_interval_count 98 _diffrn_standards_decay_% 0 _diffrn_reflns_av_R_equivalents 0.0409 _diffrn_reflns_av_unetI/netI 0.0259 _diffrn_reflns_number 4241 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.97 _diffrn_reflns_theta_max 25.01 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _reflns_number_total 3979 _reflns_number_gt 3870 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Ital Structures XCS' _computing_cell_refinement USGSLS _computing_data_reduction 'Home written program' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'WINGX-1.64 (Farrugia, 2001)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.8363P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 3979 _refine_ls_number_parameters 256 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0417 _refine_ls_R_factor_gt 0.0402 _refine_ls_wR_factor_ref 0.0999 _refine_ls_wR_factor_gt 0.0991 _refine_ls_goodness_of_fit_ref 1.22 _refine_ls_restrained_S_all 1.22 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.799 _refine_diff_density_min -0.621 _refine_diff_density_rms 0.091 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru Ru 0.24966(3) 0.01740(3) 0.24508(2) 0.03329(12) Uani 1 1 d . . . C1 C 0.1541(4) 0.2101(4) 0.3044(3) 0.0377(7) Uani 1 1 d . . . C2 C 0.0281(4) 0.1995(4) 0.2662(3) 0.0359(7) Uani 1 1 d . . . C3 C 0.0222(4) 0.2011(4) 0.1594(3) 0.0367(7) Uani 1 1 d . . . C4 C 0.1441(4) 0.2142(4) 0.0909(3) 0.0383(7) Uani 1 1 d . . . C5 C 0.2715(4) 0.2217(4) 0.1302(3) 0.0392(7) Uani 1 1 d . . . C6 C 0.2780(4) 0.2195(4) 0.2371(3) 0.0402(8) Uani 1 1 d . . . C7 C 0.1619(5) 0.2097(5) 0.4178(3) 0.0536(10) Uani 1 1 d . . . H7A H 0.1135(14) 0.1540(18) 0.4623(14) 0.05 Uiso 1 1 calc R . . H7B H 0.265(3) 0.1640(15) 0.4429(8) 0.05 Uiso 1 1 calc R . . C8 C 0.0878(7) 0.3629(7) 0.4258(5) 0.0895(18) Uani 1 1 d . . . H8A H 0.1024 0.354 0.4986 0.08 Uiso 1 1 calc R . . H8B H -0.0213 0.4084 0.4055 0.08 Uiso 1 1 calc R . . H8C H 0.1354 0.4229 0.3782 0.08 Uiso 1 1 calc R . . C9 C -0.1035(4) 0.1893(4) 0.3374(3) 0.0428(8) Uani 1 1 d . . . H9A H -0.0639(11) 0.1405(14) 0.411(2) 0.04 Uiso 1 1 calc R . . H9B H -0.1417(11) 0.1305(16) 0.3208(5) 0.04 Uiso 1 1 calc R . . C10 C -0.2380(5) 0.3398(5) 0.3248(4) 0.0605(11) Uani 1 1 d . . . H10A H -0.3146 0.326 0.3744 0.06 Uiso 1 1 calc R . . H10B H -0.2839 0.3869 0.2523 0.06 Uiso 1 1 calc R . . H10C H -0.2 0.4011 0.3398 0.06 Uiso 1 1 calc R . . C11 C -0.1188(5) 0.2001(5) 0.1157(3) 0.0516(9) Uani 1 1 d . . . H11A H -0.207(3) 0.2500(16) 0.1474(9) 0.05 Uiso 1 1 calc R . . H11B H -0.1334(7) 0.2535(17) 0.041(2) 0.05 Uiso 1 1 calc R . . C12 C -0.1079(5) 0.0473(6) 0.1352(4) 0.0650(12) Uani 1 1 d . . . H12A H -0.2008 0.0573 0.1053 0.06 Uiso 1 1 calc R . . H12B H -0.0961 -0.0077 0.2114 0.06 Uiso 1 1 calc R . . H12C H -0.0199 -0.0041 0.1012 0.06 Uiso 1 1 calc R . . C13 C 0.1345(5) 0.2188(5) -0.0233(3) 0.0537(10) Uani 1 1 d . . . H13A H 0.0892(14) 0.1629(19) -0.0233(3) 0.05 Uiso 1 1 calc R . . H13B H 0.229(3) 0.1804(14) -0.0434(7) 0.05 Uiso 1 1 calc R . . C14 C 0.0459(7) 0.3738(6) -0.1058(4) 0.0811(15) Uani 1 1 d . . . H14A H 0.0403 0.3673 -0.1751 0.08 Uiso 1 1 calc R . . H14B H 0.0989 0.4339 -0.1105 0.08 Uiso 1 1 calc R . . H14C H -0.0571 0.4179 -0.0838 0.08 Uiso 1 1 calc R . . C15 C 0.4042(5) 0.2319(5) 0.0592(3) 0.0567(10) Uani 1 1 d . . . H15A H 0.499(3) 0.1810(17) 0.1041(14) 0.06 Uiso 1 1 calc R . . H15B H 0.4153(6) 0.1818(16) 0.0097(15) 0.06 Uiso 1 1 calc R . . C16 C 0.3803(7) 0.3908(7) -0.0052(4) 0.0888(18) Uani 1 1 d . . . H16A H 0.4648 0.39 -0.0507 0.09 Uiso 1 1 calc R . . H16B H 0.3765 0.4394 0.0436 0.09 Uiso 1 1 calc R . . H16C H 0.2844 0.4431 -0.0489 0.09 Uiso 1 1 calc R . . C17 C 0.4098(5) 0.2363(5) 0.2773(4) 0.0586(11) Uani 1 1 d . . . H17A H 0.4447(12) 0.2917(19) 0.2188(19) 0.06 Uiso 1 1 calc R . . H17B H 0.3706(13) 0.2894(18) 0.3228(15) 0.06 Uiso 1 1 calc R . . C18 C 0.5473(5) 0.0928(6) 0.3365(4) 0.0753(14) Uani 1 1 d . . . H18A H 0.6235 0.1145 0.3591 0.07 Uiso 1 1 calc R . . H18B H 0.5922 0.038 0.2892 0.07 Uiso 1 1 calc R . . H18C H 0.5135 0.0348 0.3985 0.07 Uiso 1 1 calc R . . C19 C 0.3279(7) -0.1492(5) 0.4010(4) 0.0707(14) Uani 1 1 d . . . H19 H 0.3063 -0.0687 0.4212 0.07 Uiso 1 1 d . . . C20 C 0.2067(6) -0.1589(4) 0.3616(4) 0.0636(12) Uani 1 1 d . . . H20 H 0.1073 -0.0846 0.357 0.06 Uiso 1 1 d . . . C21 C 0.2267(7) -0.2835(6) 0.3259(5) 0.0862(17) Uani 1 1 d . . . H21A H 0.2863 -0.3745 0.3798 0.08 Uiso 1 1 d . . . H21B H 0.1284 -0.2803 0.3181 0.08 Uiso 1 1 d . . . C22 C 0.3031(8) -0.2758(6) 0.2213(6) 0.097(2) Uani 1 1 d . . . H22A H 0.3928 -0.3599 0.2333 0.09 Uiso 1 1 d . . . H22B H 0.2402 -0.2744 0.1741 0.09 Uiso 1 1 d . . . C23 C 0.3398(6) -0.1449(5) 0.1705(4) 0.0649(12) Uani 1 1 d . . . H23 H 0.278 -0.0676 0.1106 0.06 Uiso 1 1 d . . . C24 C 0.4631(6) -0.1336(5) 0.2089(5) 0.0727(14) Uani 1 1 d . . . H24 H 0.481 -0.0502 0.1726 0.07 Uiso 1 1 d . . . C25 C 0.5688(8) -0.2526(8) 0.3073(8) 0.125(3) Uani 1 1 d . . . H25A H 0.5992 -0.3289 0.3006 0.11 Uiso 1 1 d . . . H25B H 0.64 -0.237 0.3099 0.11 Uiso 1 1 d . . . C26 C 0.4919(8) -0.2622(7) 0.4128(6) 0.107(2) Uani 1 1 d . . . H26A H 0.4945 -0.3592 0.4462 0.1 Uiso 1 1 d . . . H26B H 0.5507 -0.2505 0.4599 0.1 Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.03556(17) 0.03317(17) 0.03086(16) -0.01415(11) 0.00901(10) -0.01371(12) C1 0.0440(19) 0.0357(17) 0.0344(17) -0.0165(14) 0.0069(14) -0.0157(14) C2 0.0366(17) 0.0336(16) 0.0345(17) -0.0139(13) 0.0101(14) -0.0127(14) C3 0.0373(18) 0.0387(17) 0.0347(17) -0.0166(14) 0.0050(14) -0.0145(14) C4 0.0452(19) 0.0361(17) 0.0321(17) -0.0148(14) 0.0096(14) -0.0154(15) C5 0.0392(18) 0.0404(18) 0.0349(18) -0.0132(14) 0.0115(14) -0.0163(15) C6 0.0396(18) 0.0427(18) 0.0399(19) -0.0159(15) 0.0053(15) -0.0187(15) C7 0.059(2) 0.068(3) 0.040(2) -0.0283(19) 0.0075(18) -0.027(2) C8 0.094(4) 0.105(4) 0.086(4) -0.073(4) 0.002(3) -0.024(3) C9 0.042(2) 0.0437(19) 0.0420(19) -0.0179(15) 0.0161(15) -0.0188(16) C10 0.051(2) 0.053(2) 0.068(3) -0.025(2) 0.025(2) -0.0147(19) C11 0.044(2) 0.066(3) 0.049(2) -0.0253(19) 0.0034(17) -0.0236(19) C12 0.053(2) 0.084(3) 0.083(3) -0.049(3) 0.010(2) -0.038(2) C13 0.063(3) 0.069(3) 0.036(2) -0.0260(18) 0.0122(18) -0.030(2) C14 0.105(4) 0.091(4) 0.037(2) -0.006(2) -0.004(2) -0.045(3) C15 0.050(2) 0.074(3) 0.046(2) -0.019(2) 0.0199(18) -0.032(2) C16 0.092(4) 0.105(4) 0.073(3) -0.008(3) 0.024(3) -0.069(4) C17 0.062(3) 0.078(3) 0.054(2) -0.026(2) 0.008(2) -0.046(2) C18 0.053(3) 0.113(4) 0.071(3) -0.033(3) 0.000(2) -0.044(3) C19 0.110(4) 0.040(2) 0.046(2) -0.0036(18) -0.006(2) -0.025(2) C20 0.073(3) 0.037(2) 0.063(3) -0.0069(18) 0.026(2) -0.021(2) C21 0.106(4) 0.052(3) 0.101(4) -0.015(3) 0.001(3) -0.043(3) C22 0.098(4) 0.068(3) 0.147(6) -0.071(4) 0.023(4) -0.032(3) C23 0.079(3) 0.046(2) 0.055(3) -0.027(2) 0.009(2) -0.008(2) C24 0.064(3) 0.044(2) 0.100(4) -0.032(2) 0.036(3) -0.014(2) C25 0.067(4) 0.089(4) 0.191(9) -0.080(5) -0.032(5) 0.025(3) C26 0.094(5) 0.070(4) 0.114(5) 0.011(4) -0.044(4) -0.023(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru C19 2.127(4) . ? Ru C24 2.129(4) . ? Ru C23 2.131(4) . ? Ru C20 2.134(4) . ? Ru C5 2.250(3) . ? Ru C3 2.253(4) . ? Ru C2 2.254(3) . ? Ru C6 2.259(4) . ? Ru C4 2.260(4) . ? Ru C1 2.265(3) . ? C1 C2 1.419(5) . ? C1 C6 1.430(5) . ? C1 C7 1.520(5) . ? C2 C3 1.425(5) . ? C2 C9 1.518(5) . ? C3 C4 1.431(5) . ? C3 C11 1.530(5) . ? C4 C5 1.419(5) . ? C4 C13 1.517(5) . ? C5 C6 1.424(5) . ? C5 C15 1.525(5) . ? C6 C17 1.523(5) . ? C7 C8 1.519(6) . ? C9 C10 1.528(5) . ? C11 C12 1.518(6) . ? C13 C14 1.524(6) . ? C15 C16 1.524(6) . ? C17 C18 1.514(7) . ? C19 C20 1.380(7) . ? C19 C26 1.490(9) . ? C20 C21 1.506(7) . ? C21 C22 1.500(9) . ? C22 C23 1.495(8) . ? C23 C24 1.402(7) . ? C24 C25 1.517(10) . ? C25 C26 1.512(12) . ? 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_3 _geom_angle_publ_flag C19 Ru C24 79.9(2) . . ? C19 Ru C23 91.46(18) . . ? C24 Ru C23 38.4(2) . . ? C19 Ru C20 37.8(2) . . ? C24 Ru C20 92.03(18) . . ? C23 Ru C20 79.05(19) . . ? C19 Ru C5 142.59(18) . . ? C24 Ru C5 94.69(16) . . ? C23 Ru C5 107.19(16) . . ? C20 Ru C5 173.13(14) . . ? C19 Ru C3 137.08(18) . . ? C24 Ru C3 139.00(19) . . ? C23 Ru C3 110.20(16) . . ? C20 Ru C3 108.91(16) . . ? C5 Ru C3 66.55(13) . . ? C19 Ru C2 106.27(17) . . ? C24 Ru C2 172.90(15) . . ? C23 Ru C2 142.72(17) . . ? C20 Ru C2 95.02(15) . . ? C5 Ru C2 78.28(12) . . ? C3 Ru C2 36.86(12) . . ? C19 Ru C6 109.81(17) . . ? C24 Ru C6 108.44(17) . . ? C23 Ru C6 137.88(17) . . ? C20 Ru C6 138.77(17) . . ? C5 Ru C6 36.81(13) . . ? C3 Ru C6 78.76(13) . . ? C2 Ru C6 66.46(13) . . ? C19 Ru C4 172.28(16) . . ? C24 Ru C4 107.49(18) . . ? C23 Ru C4 95.76(15) . . ? C20 Ru C4 141.46(18) . . ? C5 Ru C4 36.68(13) . . ? C3 Ru C4 36.99(12) . . ? C2 Ru C4 66.20(12) . . ? C6 Ru C4 66.23(13) . . ? C19 Ru C1 95.10(16) . . ? C24 Ru C1 140.90(18) . . ? C23 Ru C1 173.04(15) . . ? C20 Ru C1 107.63(15) . . ? C5 Ru C1 66.05(12) . . ? C3 Ru C1 66.17(13) . . ? C2 Ru C1 36.60(13) . . ? C6 Ru C1 36.86(12) . . ? C4 Ru C1 77.81(12) . . ? C2 C1 C6 120.5(3) . . ? C2 C1 C7 121.1(3) . . ? C6 C1 C7 118.4(3) . . ? C2 C1 Ru 71.27(19) . . ? C6 C1 Ru 71.35(19) . . ? C7 C1 Ru 129.5(3) . . ? C1 C2 C3 120.3(3) . . ? C1 C2 C9 120.6(3) . . ? C3 C2 C9 119.1(3) . . ? C1 C2 Ru 72.14(19) . . ? C3 C2 Ru 71.52(19) . . ? C9 C2 Ru 129.8(2) . . ? C2 C3 C4 119.3(3) . . ? C2 C3 C11 120.2(3) . . ? C4 C3 C11 120.3(3) . . ? C2 C3 Ru 71.62(19) . . ? C4 C3 Ru 71.8(2) . . ? C11 C3 Ru 132.3(3) . . ? C5 C4 C3 120.2(3) . . ? C5 C4 C13 121.1(3) . . ? C3 C4 C13 118.7(3) . . ? C5 C4 Ru 71.3(2) . . ? C3 C4 Ru 71.23(19) . . ? C13 C4 Ru 129.7(3) . . ? C4 C5 C6 120.6(3) . . ? C4 C5 C15 120.8(3) . . ? C6 C5 C15 118.7(3) . . ? C4 C5 Ru 72.05(19) . . ? C6 C5 Ru 71.9(2) . . ? C15 C5 Ru 128.5(3) . . ? C5 C6 C1 119.1(3) . . ? C5 C6 C17 120.7(3) . . ? C1 C6 C17 120.1(3) . . ? C5 C6 Ru 71.2(2) . . ? C1 C6 Ru 71.79(19) . . ? C17 C6 Ru 131.9(3) . . ? C8 C7 C1 114.3(4) . . ? C2 C9 C10 113.7(3) . . ? C12 C11 C3 115.2(3) . . ? C4 C13 C14 114.3(4) . . ? C16 C15 C5 113.4(4) . . ? C18 C17 C6 115.5(4) . . ? C20 C19 C26 123.0(5) . . ? C20 C19 Ru 71.4(3) . . ? C26 C19 Ru 115.8(4) . . ? C19 C20 C21 123.6(4) . . ? C19 C20 Ru 70.8(2) . . ? C21 C20 Ru 115.9(3) . . ? C22 C21 C20 112.9(4) . . ? C23 C22 C21 114.8(4) . . ? C24 C23 C22 123.1(5) . . ? C24 C23 Ru 70.7(3) . . ? C22 C23 Ru 115.6(4) . . ? C23 C24 C25 122.6(5) . . ? C23 C24 Ru 70.9(3) . . ? C25 C24 Ru 114.4(4) . . ? C26 C25 C24 114.1(5) . . ? C19 C26 C25 113.8(5) . . ? #===END