# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1482 data_br343 _audit_creation_date 98-11-17 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common 'compound 9' #ActaC _chemical_formula_analytical C44_H36_O11_P2_Ru5_S2_Si #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural [(Ru5(CO)11(C2CHCSiMe3)(SMe)2(PPh2)] #ActaC _chemical_formula_sum C44_H36_O11_P2_Ru5_S2_Si #ActaC _chemical_formula_weight 1400.28 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection 'Enraf-Nonius software' #ActaC _computing_cell_refinement 'Enraf-Nonius software' #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF_ABSORB #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 42.87(3) #ActaC _cell_length_b 11.861(7) #ActaC _cell_length_c 21.230(14) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 106.61(5) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 10345(12) #ActaC _cell_formula_units_Z 8 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 10 #ActaC _cell_measurement_theta_min 10.4 #ActaC _cell_measurement_theta_max 12.1 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M ? #ActaC _symmetry_space_group_name_Hall -C_-2yc #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z +x,-y,1/2+z -x,-y,-z -x,+y,1/2-z 1/2+x,1/2+y,+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2-y,-z 1/2-x,1/2+y,1/2-z _exptl_crystal_description plate #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour dark #ActaC _exptl_crystal_size_max 0.45 #ActaC _exptl_crystal_size_mid 0.38 #ActaC _exptl_crystal_size_min 0.09 #ActaC _exptl_crystal_density_diffrn 1.798 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 5471.43 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 1.65 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.79 #ActaC _exptl_absorpt_correction_T_max 0.85 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type Mo-K\a #ActaC _diffrn_radiation_source 'sealed tube' #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single counter' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta' #ActaC _diffrn_standards_number 6 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600 #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 22 0 0 -22 0 0 0 6 0 0 -6 0 0 0 12 0 0 -12 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 9133 #ActaC _diffrn_reflns_av_R_equivalents ? #ActaC _diffrn_reflns_av_sigmaI/netI 0 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 42 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 14 #ActaC _diffrn_reflns_limit_l_min -25 #ActaC _diffrn_reflns_limit_l_max 24 #ActaC _diffrn_reflns_theta_min 1.79 #ActaC _diffrn_reflns_theta_max 25.02 #ActaC _diffrn_reflns_reduction_process equatorial_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 352 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 88 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 288 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ru ? 0 40 -1.42 .836 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 16 .09 .095 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Si ? 0 8 .072 .071 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 S ? 0 16 .11 .124 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ru1 .37893(4) .36793(12) .31497(6) .0406(8) Uani ? ? Ru2 .36358(4) .11912(12) .42905(6) .0409(8) Uani ? ? Ru3 .39895(4) .23610(12) .54585(7) .0469(9) Uani ? ? Ru4 .36903(4) .44503(11) .50375(6) .0392(8) Uani ? ? Ru5 .31737(4) .30890(11) .42094(6) .0348(8) Uani ? ? C11 .3762(5) .5325(16) .3086(9) .063(13) Uani ? ? O11 .3783(4) .6273(11) .3054(7) .095(11) Uani ? ? C12 .3717(5) .3453(15) .2199(8) .056(12) Uani ? ? O12 .3673(4) .3325(10) .1662(5) .084(10) Uani ? ? C13 .4230(6) .374(2) .3274(10) .081(15) Uani ? ? O13 .4514(4) .3844(16) .3347(8) .096(11) Uani ? ? C21 .3245(5) .0661(13) .3758(9) .049(12) Uani ? ? O21 .2994(3) .0327(10) .3421(6) .066(9) Uani ? ? C22 .3842(5) -.0238(16) .4341(8) .055(12) Uani ? ? O22 .3958(4) -.1095(11) .4316(6) .089(10) Uani ? ? C31 .4314(5) .1372(17) .5501(10) .063(13) Uani ? ? O31 .4532(4) .0771(14) .5533(7) .110(13) Uani ? ? C32 .4120(5) .2352(19) .6390(9) .078(14) Uani ? ? O32 .4195(4) .2287(14) .6944(6) .113(12) Uani ? ? C41 .3809(5) .5983(17) .5253(8) .058(12) Uani ? ? O41 .3873(4) .6908(10) .5379(6) .080(9) Uani ? ? C42 .3590(5) .4143(14) .5823(8) .052(11) Uani ? ? O42 .3541(4) .4087(11) .6331(6) .081(9) Uani ? ? C51 .2768(6) .2682(17) .3765(9) .061(13) Uani ? ? O51 .2492(4) .2430(13) .3522(6) .076(10) Uani ? ? C52 .3048(4) .2658(15) .4964(9) .051(11) Uani ? ? O52 .2944(3) .2484(10) .5372(5) .053(7) Uani ? ? S1 .32281(11) .3395(3) .31001(19) .039(2) Uani ? ? C01 .2983(4) .4510(13) .2591(7) .045(10) Uani ? ? S2 .35591(12) .0966(4) .5362(2) .049(3) Uani ? ? C02 .3735(5) -.0352(14) .5730(8) .074(13) Uani ? ? P1 .38134(13) .1650(4) .3338(2) .042(3) Uani ? ? C111 .3582(4) .0763(13) .2631(8) .039(10) Uani ? ? C112 .3315(5) .1161(16) .2148(9) .059(12) Uani ? ? C113 .3139(5) .0421(19) .1664(9) .061(13) Uani ? ? C114 .3224(6) -.0660(18) .1667(10) .070(15) Uani ? ? C115 .3479(6) -.1110(15) .2140(9) .067(14) Uani ? ? C116 .3673(5) -.0384(15) .2634(8) .057(12) Uani ? ? C121 .4230(5) .1210(16) .3403(9) .055(12) Uani ? ? C122 .4323(6) .104(2) .2844(10) .098(18) Uani ? ? C123 .4637(8) .079(3) .2858(13) .16(3) Uani ? ? C124 .4868(7) .079(3) .3447(17) .15(3) Uani ? ? C125 .4782(7) .097(3) .4017(12) .14(2) Uani ? ? C126 .4462(6) .124(2) .3983(11) .105(18) Uani ? ? P2 .31514(12) .4924(4) .45126(19) .037(2) Uani ? ? C211 .2874(4) .5306(13) .4987(7) .033(9) Uani ? ? C212 .2585(5) .4800(13) .4910(8) .043(11) Uani ? ? C213 .2372(5) .5204(16) .5234(10) .060(13) Uani ? ? C214 .2444(5) .6071(18) .5653(9) .062(13) Uani ? ? C215 .2740(5) .6596(15) .5748(9) .061(13) Uani ? ? C216 .2961(4) .6199(14) .5428(8) .047(10) Uani ? ? C221 .3045(4) .6034(12) .3905(7) .034(9) Uani ? ? C222 .2723(4) .6181(14) .3538(7) .038(10) Uani ? ? C223 .2624(4) .7009(14) .3063(8) .045(10) Uani ? ? C224 .2858(6) .7736(13) .2981(8) .052(11) Uani ? ? C225 .3171(5) .7641(14) .3354(8) .052(12) Uani ? ? C226 .3275(4) .6780(14) .3812(7) .043(10) Uani ? ? C1 .3723(4) .2876(13) .4488(7) .042(10) Uani ? ? C2 .3885(5) .3694(13) .4191(8) .049(11) Uani ? ? C3 .4130(4) .4265(13) .4637(8) .043(10) Uani ? ? C4 .4218(4) .3803(15) .5322(7) .043(10) Uani ? ? Si1 .45683(15) .4542(6) .5937(3) .074(4) Uani ? ? C101 .4906(5) .356(2) .6160(12) .121(18) Uani ? ? C102 .4705(5) .5821(19) .5566(10) .097(16) Uani ? ? C103 .4472(6) .501(2) .6686(9) .114(18) Uani ? ? H01a .30282 .51959 .28214 .06100 Uiso ? ? H01b .27541 .43227 .25422 .06100 Uiso ? ? H01c .29959 .46231 .21599 .06100 Uiso ? ? H02a .39658 -.03655 .57620 .10300 Uiso ? ? H02b .36377 -.09743 .54499 .10300 Uiso ? ? H02c .37093 -.04564 .61475 .10300 Uiso ? ? H112 .32441 .19668 .21415 .07600 Uiso ? ? H113 .29462 .07075 .13071 .08500 Uiso ? ? H114 .30981 -.11600 .13163 .09500 Uiso ? ? H115 .35256 -.19213 .21346 .08400 Uiso ? ? H116 .38684 -.06827 .29603 .07700 Uiso ? ? H122 .41545 .10909 .23993 .10300 Uiso ? ? H123 .47043 .05941 .24620 .18000 Uiso ? ? H124 .51117 .07231 .34876 .16700 Uiso ? ? H125 .49642 .09567 .44528 .16600 Uiso ? ? H126 .44090 .14816 .43888 .12400 Uiso ? ? H212 .25217 .41269 .46138 .05700 Uiso ? ? H213 .21586 .48427 .51616 .07600 Uiso ? ? H214 .22937 .63561 .58863 .07500 Uiso ? ? H215 .28003 .72489 .60431 .07900 Uiso ? ? H216 .31803 .65435 .55152 .06300 Uiso ? ? H222 .25588 .56723 .36213 .05400 Uiso ? ? H223 .23974 .71057 .28001 .06600 Uiso ? ? H224 .28097 .83283 .26408 .06700 Uiso ? ? H225 .33364 .82182 .32962 .06700 Uiso ? ? H226 .35134 .67297 .40690 .06300 Uiso ? ? H3 .43129 .47920 .46747 .05300 Uiso ? ? H101a .49791 .33357 .57733 .13200 Uiso ? ? H101b .48569 .28662 .63424 .13200 Uiso ? ? H101c .50923 .38941 .64649 .13200 Uiso ? ? H102a .45291 .63672 .54135 .13200 Uiso ? ? H102b .47752 .56346 .51820 .13200 Uiso ? ? H102c .48818 .62227 .58612 .13200 Uiso ? ? H103a .44053 .43760 .69063 .15300 Uiso ? ? H103b .42887 .55283 .65771 .15300 Uiso ? ? H103c .46418 .53831 .70120 .15300 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ru1 .0528(11) .0397(9) .0313(8) -.0026(9) .0154(8) .0028(7) Ru2 .0595(12) .0308(8) .0346(8) .0070(9) .0172(8) .0023(7) Ru3 .0594(12) .0487(10) .0310(8) .0111(9) .0104(8) .0062(8) Ru4 .0529(11) .0350(9) .0298(8) -.0004(9) .0120(8) -.0011(7) Ru5 .0507(11) .0266(8) .0291(7) .0007(8) .0148(7) .0002(7) C11 .10(2) .058(14) .048(12) -.002(15) .052(13) .011(11) O11 .145(15) .038(8) .122(13) .006(11) .071(11) .009(9) C12 .069(15) .065(14) .029(10) -.003(12) .007(10) -.009(10) O12 .155(15) .079(10) .023(7) -.029(10) .035(8) -.012(7) C13 .12(2) .085(18) .040(12) .02(2) .021(16) .010(13) O13 .083(13) .112(13) .097(12) -.007(13) .034(12) .014(10) C21 .091(19) .011(10) .065(14) .000(11) .052(14) -.004(9) O21 .090(13) .045(9) .068(10) -.021(9) .033(9) -.020(7) C22 .079(17) .052(13) .039(11) .018(12) .025(11) -.009(10) O22 .136(15) .048(9) .089(11) .046(10) .043(10) -.004(8) C31 .055(16) .061(15) .070(14) -.007(13) .015(13) -.004(12) O31 .110(15) .134(16) .086(11) .061(12) .031(11) .025(11) C32 .066(16) .107(19) .052(13) .005(15) .003(13) -.006(14) O32 .150(16) .140(15) .032(8) .002(13) -.003(10) .003(10) C41 .079(17) .065(14) .034(11) -.019(13) .022(11) -.024(10) O41 .145(15) .039(8) .059(9) -.025(10) .034(9) -.011(7) C42 .065(15) .052(13) .040(11) .001(11) .015(11) .005(10) O42 .139(14) .072(10) .042(8) .014(9) .041(9) .010(7) C51 .10(2) .054(13) .034(11) -.011(15) .024(13) .009(10) O51 .076(11) .100(12) .053(9) -.011(11) .022(9) -.010(8) C52 .057(15) .046(12) .052(12) -.012(11) .017(11) -.002(10) O52 .073(10) .051(8) .045(7) .020(7) .035(7) .024(7) S1 .053(3) .032(3) .035(2) .000(2) .016(2) -.000(2) C01 .045(12) .053(11) .031(9) .015(10) .000(9) .003(9) S2 .079(4) .036(3) .039(3) .011(3) .028(3) .007(2) C02 .12(2) .058(13) .051(12) .046(14) .043(13) .040(10) P1 .059(4) .036(3) .035(3) .000(3) .018(3) .000(2) C111 .052(14) .032(11) .037(10) .003(10) .020(10) .007(8) C112 .070(16) .058(13) .064(13) .001(13) .043(12) -.018(12) C113 .054(15) .080(16) .055(12) -.006(14) .027(11) -.027(12) C114 .11(2) .051(14) .073(16) -.017(15) .059(15) -.012(13) C115 .14(2) .029(11) .045(12) -.003(14) .050(14) -.004(10) C116 .090(17) .041(12) .038(11) .012(12) .017(11) .012(10) C121 .062(15) .059(13) .045(11) .008(13) .016(12) .012(11) C122 .063(17) .17(3) .073(16) .011(18) .033(14) -.000(17) C123 .10(3) .32(5) .08(2) .07(3) .04(2) -.00(3) C124 .08(2) .24(4) .15(3) .09(2) .07(2) .08(3) C125 .09(2) .24(4) .08(2) .06(2) .020(18) .07(2) C126 .075(19) .17(3) .071(17) .04(2) .024(15) .052(18) P2 .057(4) .028(2) .029(2) .002(3) .016(2) .001(2) C211 .045(13) .028(10) .027(9) .003(9) .013(9) -.007(8) C212 .063(15) .034(11) .039(10) .000(11) .023(11) -.002(8) C213 .058(15) .059(14) .069(14) -.003(12) .027(13) .007(12) C214 .067(16) .078(16) .055(13) .004(14) .040(12) -.014(12) C215 .081(17) .048(13) .061(13) -.004(13) .032(13) -.026(10) C216 .062(14) .033(10) .051(11) -.007(11) .026(10) -.005(10) C221 .055(13) .024(10) .032(9) -.004(10) .028(10) -.004(8) C222 .034(12) .054(12) .036(9) .013(11) .024(9) .006(9) C223 .059(14) .036(11) .037(10) .034(11) .009(10) .008(9) C224 .104(19) .010(9) .044(11) .009(12) .023(13) .001(8) C225 .084(17) .037(11) .037(11) -.014(12) .021(11) .003(9) C226 .050(13) .039(11) .040(10) .008(11) .014(10) .003(9) C1 .063(14) .047(11) .025(9) -.001(10) .026(9) -.012(8) C2 .073(15) .027(10) .063(12) .012(11) .047(12) .005(10) C3 .039(12) .041(11) .042(11) -.013(10) .002(10) -.016(9) C4 .028(11) .068(13) .036(9) .020(11) .012(8) -.010(10) Si1 .061(5) .087(5) .062(4) -.008(4) -.000(3) -.007(4) C101 .062(17) .12(2) .15(2) -.003(17) -.020(16) -.003(19) C102 .072(17) .12(2) .093(17) -.035(16) .019(14) -.008(15) C103 .11(2) .17(2) .056(14) -.03(2) .017(14) -.042(16) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment noref #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 4009 #ActaC _refine_ls_number_parameters 586 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .147 #ActaC _refine_ls_R_factor_obs .058 #ActaC _refine_ls_wR_factor_all .071 #ActaC _refine_ls_wR_factor_obs .054 #ActaC _refine_ls_goodness_of_fit_all 1.297 #ActaC _refine_ls_goodness_of_fit_obs 1.512 #ActaC _refine_ls_shift/esd_max .081 #ActaC _refine_ls_shift/esd_mean .003 #ActaC _refine_diff_density_min -.825 #ActaC _refine_diff_density_max 1.108 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ru1 Ru2 2.971(2) . . ? Ru1 Ru4 2.868(2) . . ? Ru1 C11 1.843(19) . . ? Ru1 C12 1.90(2) . . ? Ru1 S1 2.405(5) . . ? Ru1 P2 2.417(5) . . ? Ru1 C1 2.053(16) . . ? Ru2 Ru3 2.894(2) . . ? Ru2 C21 1.79(2) . . ? Ru2 C22 1.90(2) . . ? Ru2 S2 2.459(5) . . ? Ru2 P1 2.279(5) . . ? Ru2 C1 2.270(17) . . ? Ru3 Ru4 2.816(2) . . ? Ru3 C31 1.91(2) . . ? Ru3 C32 1.87(2) . . ? Ru3 P1 2.329(5) . . ? Ru3 C1 2.228(16) . . ? Ru3 C2 2.36(2) . . ? Ru3 C3 2.290(19) . . ? Ru3 C4 2.300(16) . . ? Ru4 C41 1.80(2) . . ? Ru4 C42 1.89(2) . . ? Ru4 S1 2.443(5) . . ? Ru4 C1 2.141(13) . . ? Ru4 C4 2.032(17) . . ? Ru5 C51 1.96(2) . . ? Ru5 C52 1.971(17) . . ? Ru5 C53 1.83(3) . . ? Ru5 S2 2.402(5) . . ? Ru5 P2 2.437(5) . . ? Ru5 C2 2.129(18) . . ? C11 O11 1.18(2) . . ? C12 O12 1.14(2) . . ? C21 O21 1.19(3) . . ? C22 O22 1.10(2) . . ? C31 O31 1.14(2) . . ? C32 O32 1.16(2) . . ? C41 O41 1.16(3) . . ? C42 O42 1.13(2) . . ? C51 O51 1.13(2) . . ? C52 O52 1.11(2) . . ? C53 O53 1.19(3) . . ? S1 C01 1.812(17) . . ? C01 H01a .97(2) . . ? C01 H01b .964(16) . . ? C01 H01c .934(19) . . ? S2 C02 1.837(15) . . ? C02 H02a .941(15) . . ? C02 H02b .980(17) . . ? C02 H02c .942(16) . . ? P1 C111 1.82(2) . . ? P1 C121 1.808(15) . . ? C111 C112 1.34(3) . . ? C111 C116 1.39(2) . . ? C112 C113 1.38(3) . . ? C112 H112 1.005(16) . . ? C113 C114 1.34(3) . . ? C113 H113 .98(2) . . ? C114 C115 1.37(3) . . ? C114 H114 .98(2) . . ? C115 C116 1.39(3) . . ? C115 H115 .983(17) . . ? C116 H116 .995(18) . . ? C121 C122 1.39(2) . . ? C121 C126 1.38(3) . . ? C122 C123 1.38(2) . . ? C122 H122 .981(18) . . ? C123 C124 1.37(3) . . ? C123 H123 .980(16) . . ? C124 C125 1.36(3) . . ? C124 H124 .987(16) . . ? C125 C126 1.39(2) . . ? C125 H125 1.02(2) . . ? C126 H126 1.013(16) . . ? P2 C211 1.869(16) . . ? P2 C221 1.83(2) . . ? C211 C212 1.39(2) . . ? C211 C216 1.41(2) . . ? C212 C213 1.40(3) . . ? C212 H212 1.002(19) . . ? C213 C214 1.33(3) . . ? C213 H213 1.007(17) . . ? C214 C215 1.36(3) . . ? C214 H214 .98(2) . . ? C215 C216 1.43(2) . . ? C215 H215 .984(18) . . ? C216 H216 .988(17) . . ? C221 C222 1.37(3) . . ? C221 C226 1.34(3) . . ? C222 C223 1.37(4) . . ? C222 H222 1.01(2) . . ? C223 C224 1.36(4) . . ? C223 H223 .99(3) . . ? C224 C225 1.38(5) . . ? C224 H224 1.03(3) . . ? C225 C226 1.39(4) . . ? C225 H225 1.03(2) . . ? C226 H226 1.00(3) . . ? C1 C2 1.44(3) . . ? C2 C3 1.38(2) . . ? C3 C4 1.50(2) . . ? C3 H3 .987(17) . . ? C4 Si1 1.899(15) . . ? Si1 C101 1.81(2) . . ? Si1 C102 1.88(2) . . ? Si1 C103 1.84(2) . . ? C101 H101a 1.00(3) . . ? C101 H101b .96(2) . . ? C101 H101c .95(2) . . ? C102 H102a .98(2) . . ? C102 H102b .97(2) . . ? C102 H102c .96(2) . . ? C103 H103a .97(2) . . ? C103 H103b .97(2) . . ? C103 H103c .96(2) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ru1 Ru3 4.159(3) . . ? Ru1 Ru5 3.990(3) . . ? Ru1 O11 3.022(13) . . ? Ru1 O12 3.037(14) . . ? Ru1 C22 3.67(2) . . ? Ru1 C41 3.290(18) . . ? Ru1 C01 3.481(17) . . ? Ru1 S2 3.708(4) . . ? Ru1 C211 3.501(17) . . ? Ru1 C221 3.58(2) . . ? Ru1 C226 3.78(3) . . ? Ru1 C2 3.182(17) . . ? Ru1 H226 3.280(3) . . ? Ru2 Ru4 3.835(3) . . ? Ru2 Ru5 3.989(3) . . ? Ru2 C11 3.078(17) . . ? Ru2 O11 3.659(12) . . ? Ru2 O21 2.974(14) . . ? Ru2 O22 2.994(13) . . ? Ru2 C32 3.604(16) . . ? Ru2 S1 3.571(4) . . ? Ru2 C02 3.703(15) . . ? Ru2 C111 3.536(17) . . ? Ru2 C121 3.566(15) . . ? Ru2 P2 4.093(6) . . ? Ru2 C2 3.14(2) . . ? Ru3 Ru5 4.249(3) . . ? Ru3 C22 3.448(19) . . ? Ru3 O31 3.051(12) . . ? Ru3 O32 3.022(14) . . ? Ru3 S1 4.254(5) . . ? Ru3 S2 4.213(5) . . ? Ru3 C111 3.617(18) . . ? Ru3 C121 3.627(15) . . ? Ru3 Si1 3.704(6) . . ? Ru3 H3 3.010(2) . . ? Ru4 C32 2.96(2) . . ? Ru4 O32 3.654(15) . . ? Ru4 O41 2.962(17) . . ? Ru4 O42 3.024(12) . . ? Ru4 C01 3.497(18) . . ? Ru4 C2 3.042(17) . . ? Ru4 C3 3.018(17) . . ? Ru4 Si1 3.527(7) . . ? Ru5 O51 3.082(13) . . ? Ru5 O52 3.082(11) . . ? Ru5 O53 3.021(16) . . ? Ru5 C02 3.463(16) . . ? Ru5 C211 3.662(16) . . ? Ru5 C221 3.443(19) . . ? Ru5 C1 3.086(16) . . ? Ru5 C3 3.155(15) . . ? C11 C12 2.72(3) . . ? C11 S1 3.304(18) . . ? C11 S2 3.524(17) . . ? C11 P2 3.06(2) . . ? O11 S2 3.887(13) . . ? C12 S1 3.12(2) . . ? C12 P2 3.067(19) . . ? C21 C22 2.49(2) . . ? C21 S2 2.86(2) . . ? C21 P1 3.29(2) . . ? O21 S2 3.700(17) . . ? C22 S1 2.914(18) . . ? C22 P1 2.930(19) . . ? O22 S1 3.197(14) . . ? O22 H214 2.482(11) . 2_574 ? C31 C32 2.79(3) . . ? C31 P1 3.07(2) . . ? C31 C3 2.97(3) . . ? C32 S1 3.887(18) . . ? C32 P1 3.023(16) . . ? C41 C42 2.55(3) . . ? C41 S1 3.20(2) . . ? C41 C4 2.92(3) . . ? O41 H226 2.482(15) . . ? C42 S1 3.20(2) . . ? C42 C4 2.97(3) . . ? C51 C52 2.88(3) . . ? C51 C53 2.70(3) . . ? C51 S2 3.24(2) . . ? C51 C2 2.97(2) . . ? C52 C53 2.70(3) . . ? C52 S2 3.22(2) . . ? C52 P2 3.166(18) . . ? C53 P2 3.08(3) . . ? C53 C2 2.76(3) . . ? S1 C214 3.49(3) . 2_574 ? S1 C215 3.89(2) . 2_574 ? S1 C1 3.132(17) . . ? S1 H01a 2.325(5) . . ? S1 H01b 2.325(4) . . ? S1 H01c 2.329(4) . . ? S1 H113 3.109(5) . 7_666 ? S1 H214 3.218(6) . 2_574 ? S2 P1 3.599(6) . . ? S2 C121 3.755(16) . . ? S2 P2 3.180(7) . . ? S2 C211 3.730(18) . . ? S2 C212 3.42(2) . . ? S2 C1 3.159(14) . . ? S2 C2 3.112(17) . . ? S2 H02a 2.315(4) . . ? S2 H02b 2.317(4) . . ? S2 H02c 2.442(4) . . ? S2 H123 3.202(4) . 8_656 ? S2 H212 2.664(4) . . ? P1 C112 2.79(2) . . ? P1 C116 2.764(19) . . ? P1 C122 2.775(15) . . ? P1 C126 2.790(18) . . ? C111 C113 2.36(3) . . ? C111 C114 2.77(3) . . ? C111 C115 2.41(3) . . ? C111 C121 2.74(2) . . ? C111 H112 2.043(15) . . ? C111 H116 2.074(15) . . ? C112 C114 2.38(3) . . ? C112 C115 2.73(2) . . ? C112 C116 2.35(2) . . ? C112 H113 2.05(2) . . ? C113 C115 2.33(3) . . ? C113 C116 2.71(3) . . ? C113 H112 2.06(2) . . ? C113 H114 2.04(2) . . ? C114 C116 2.40(3) . . ? C114 H113 2.00(2) . . ? C114 H115 2.06(2) . . ? C115 H114 2.04(2) . . ? C115 H116 2.08(2) . . ? C116 H115 2.060(18) . . ? C121 C123 2.44(2) . . ? C121 C124 2.77(2) . . ? C121 C125 2.38(2) . . ? C121 H02a 2.488(15) . . ? C121 H122 2.044(18) . . ? C121 H126 2.105(18) . . ? C122 C124 2.35(3) . . ? C122 C125 2.70(3) . . ? C122 C126 2.38(2) . . ? C122 H123 2.087(15) . . ? C123 C125 2.37(3) . . ? C123 C126 2.80(2) . . ? C123 H122 2.047(17) . . ? C123 H124 2.071(18) . . ? C124 C126 2.41(2) . . ? C124 H123 2.04(2) . . ? C124 H125 2.05(2) . . ? C125 H124 2.005(17) . . ? C125 H126 2.086(17) . . ? C126 H125 2.085(17) . . ? P2 C212 2.864(18) . . ? P2 C216 2.811(18) . . ? P2 C222 2.77(3) . . ? P2 C226 2.77(2) . . ? P2 C1 2.960(17) . . ? P2 C2 2.988(17) . . ? C211 C213 2.40(2) . . ? C211 C214 2.76(3) . . ? C211 C215 2.44(2) . . ? C211 C221 2.84(2) . . ? C211 H212 2.088(16) . . ? C211 H216 2.107(16) . . ? C212 C214 2.37(3) . . ? C212 C215 2.79(3) . . ? C212 C216 2.42(3) . . ? C212 H213 2.088(17) . . ? C213 C215 2.37(3) . . ? C213 C216 2.78(2) . . ? C213 H212 2.08(2) . . ? C213 H214 2.00(2) . . ? C214 C216 2.40(3) . . ? C214 H213 2.03(2) . . ? C214 H215 2.04(2) . . ? C215 H214 2.02(2) . . ? C215 H216 2.10(2) . . ? C216 H215 2.113(17) . . ? C221 C223 2.41(4) . . ? C221 C224 2.75(4) . . ? C221 C225 2.37(3) . . ? C221 H222 2.07(2) . . ? C221 H226 2.039(18) . . ? C222 C224 2.34(3) . . ? C222 C225 2.70(3) . . ? C222 C226 2.33(3) . . ? C222 H223 2.09(3) . . ? C223 C225 2.37(4) . . ? C223 C226 2.75(4) . . ? C223 H222 2.05(3) . . ? C223 H224 2.09(3) . . ? C224 C226 2.39(5) . . ? C224 H223 2.02(3) . . ? C224 H225 2.07(4) . . ? C225 H224 2.06(3) . . ? C225 H226 2.06(3) . . ? C226 H225 2.12(2) . . ? C1 C3 2.36(2) . . ? C1 C4 2.59(2) . . ? C2 C4 2.42(2) . . ? C2 H3 2.246(17) . . ? C3 Si1 2.880(15) . . ? C4 C101 2.99(2) . . ? C4 H3 1.937(17) . . ? Si1 H3 2.607(6) . . ? Si1 H101a 2.371(7) . . ? Si1 H101b 2.369(6) . . ? Si1 H101c 2.335(6) . . ? Si1 H102a 2.418(7) . . ? Si1 H102b 2.419(7) . . ? Si1 H102c 2.436(7) . . ? Si1 H103a 2.362(7) . . ? Si1 H103b 2.363(7) . . ? Si1 H103c 2.427(6) . . ? C101 C102 2.98(3) . . ? C101 C103 2.98(4) . . ? C102 C103 2.99(3) . . ? C102 H3 2.46(2) . . ? H01a H01b 1.5513(8) . . ? H01a H01c 1.5509(8) . . ? H01b H01c 1.5509(9) . . ? H02a H02b 1.5513(7) . . ? H02a H02c 1.5304(8) . . ? H02b H02c 1.5301(7) . . ? H101a H101b 1.5512(8) . . ? H101a H101c 1.5565(9) . . ? H101b H101c 1.5566(7) . . ? H102a H102b 1.5513(6) . . ? H102a H102c 1.5484(9) . . ? H102b H102c 1.5484(9) . . ? H103a H103b 1.5514(7) . . ? H103a H103c 1.5412(7) . . ? H103b H103c 1.5410(9) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC Ru2 Ru1 Ru4 82.10(7) . . . ? Ru2 Ru1 C11 75.5(6) . . . ? Ru2 Ru1 C12 166.1(6) . . . ? Ru2 Ru1 S1 82.53(12) . . . ? Ru2 Ru1 P2 98.35(12) . . . ? Ru2 Ru1 C1 49.7(5) . . . ? Ru4 Ru1 C11 149.2(7) . . . ? Ru4 Ru1 C12 105.1(5) . . . ? Ru4 Ru1 S1 54.36(12) . . . ? Ru4 Ru1 P2 113.52(13) . . . ? Ru4 Ru1 C1 48.2(4) . . . ? C11 Ru1 C12 93.2(8) . . . ? C11 Ru1 S1 101.3(7) . . . ? C11 Ru1 P2 90.7(7) . . . ? C11 Ru1 C1 122.5(7) . . . ? C12 Ru1 S1 92.0(6) . . . ? C12 Ru1 P2 89.7(6) . . . ? C12 Ru1 C1 143.3(7) . . . ? S1 Ru1 P2 167.74(17) . . . ? S1 Ru1 C1 88.9(5) . . . ? P2 Ru1 C1 82.5(5) . . . ? Ru1 Ru2 Ru3 90.32(7) . . . ? Ru1 Ru2 C21 110.9(7) . . . ? Ru1 Ru2 C22 95.3(5) . . . ? Ru1 Ru2 S2 85.59(11) . . . ? Ru1 Ru2 P1 142.01(13) . . . ? Ru1 Ru2 C1 43.6(4) . . . ? Ru3 Ru2 C21 158.3(7) . . . ? Ru3 Ru2 C22 89.4(5) . . . ? Ru3 Ru2 S2 103.52(12) . . . ? Ru3 Ru2 P1 51.86(12) . . . ? Ru3 Ru2 C1 49.3(4) . . . ? C21 Ru2 C22 84.5(8) . . . ? C21 Ru2 S2 83.0(7) . . . ? C21 Ru2 P1 107.1(7) . . . ? C21 Ru2 C1 152.2(8) . . . ? C22 Ru2 S2 167.0(5) . . . ? C22 Ru2 P1 88.5(5) . . . ? C22 Ru2 C1 105.9(6) . . . ? S2 Ru2 P1 98.77(15) . . . ? S2 Ru2 C1 83.7(4) . . . ? P1 Ru2 C1 99.0(4) . . . ? Ru2 Ru3 Ru4 84.37(7) . . . ? Ru2 Ru3 C31 141.5(5) . . . ? Ru2 Ru3 C32 95.8(5) . . . ? Ru2 Ru3 P1 50.34(11) . . . ? Ru2 Ru3 C1 50.6(4) . . . ? Ru2 Ru3 C2 72.6(4) . . . ? Ru2 Ru3 C3 106.8(4) . . . ? Ru2 Ru3 C4 119.9(4) . . . ? Ru4 Ru3 C31 134.2(5) . . . ? Ru4 Ru3 C32 75.3(5) . . . ? Ru4 Ru3 P1 131.59(12) . . . ? Ru4 Ru3 C1 48.5(4) . . . ? Ru4 Ru3 C2 71.3(4) . . . ? Ru4 Ru3 C3 71.6(4) . . . ? Ru4 Ru3 C4 45.4(4) . . . ? C31 Ru3 C32 94.9(8) . . . ? C31 Ru3 P1 92.5(6) . . . ? C31 Ru3 C1 150.8(8) . . . ? C31 Ru3 C2 114.6(8) . . . ? C31 Ru3 C3 89.4(8) . . . ? C31 Ru3 C4 94.7(7) . . . ? C32 Ru3 P1 91.3(6) . . . ? C32 Ru3 C1 111.6(7) . . . ? C32 Ru3 C2 145.5(7) . . . ? C32 Ru3 C3 137.3(7) . . . ? C32 Ru3 C4 99.2(7) . . . ? P1 Ru3 C1 98.8(4) . . . ? P1 Ru3 C2 104.2(4) . . . ? P1 Ru3 C3 130.9(4) . . . ? P1 Ru3 C4 166.7(4) . . . ? C1 Ru3 C2 36.4(6) . . . ? C1 Ru3 C3 62.9(6) . . . ? C1 Ru3 C4 69.8(6) . . . ? C2 Ru3 C3 34.3(6) . . . ? C2 Ru3 C4 62.5(6) . . . ? C3 Ru3 C4 38.1(5) . . . ? Ru1 Ru4 Ru3 94.07(7) . . . ? Ru1 Ru4 C41 86.4(6) . . . ? Ru1 Ru4 C42 145.6(7) . . . ? Ru1 Ru4 S1 53.11(11) . . . ? Ru1 Ru4 C1 45.6(4) . . . ? Ru1 Ru4 C4 116.2(4) . . . ? Ru3 Ru4 C41 149.8(7) . . . ? Ru3 Ru4 C42 107.9(7) . . . ? Ru3 Ru4 S1 107.75(13) . . . ? Ru3 Ru4 C1 51.2(4) . . . ? Ru3 Ru4 C4 53.7(4) . . . ? C41 Ru4 C42 87.2(9) . . . ? C41 Ru4 S1 96.7(7) . . . ? C41 Ru4 C1 115.2(8) . . . ? C41 Ru4 C4 99.1(8) . . . ? C42 Ru4 S1 94.3(7) . . . ? C42 Ru4 C1 157.5(8) . . . ? C42 Ru4 C4 98.2(8) . . . ? S1 Ru4 C1 85.9(5) . . . ? S1 Ru4 C4 160.3(4) . . . ? C1 Ru4 C4 76.7(6) . . . ? C51 Ru5 C52 94.3(7) . . . ? C51 Ru5 C53 90.6(10) . . . ? C51 Ru5 S2 95.6(7) . . . ? C51 Ru5 P2 174.2(6) . . . ? C51 Ru5 C2 93.1(7) . . . ? C52 Ru5 C53 90.4(9) . . . ? C52 Ru5 S2 94.2(6) . . . ? C52 Ru5 P2 91.2(5) . . . ? C52 Ru5 C2 172.4(7) . . . ? C53 Ru5 S2 172.0(7) . . . ? C53 Ru5 P2 91.2(8) . . . ? C53 Ru5 C2 88.1(8) . . . ? S2 Ru5 P2 82.15(17) . . . ? S2 Ru5 C2 86.5(5) . . . ? P2 Ru5 C2 81.4(4) . . . ? Ru1 C11 O11 179.3(19) . . . ? Ru1 C12 O12 174.4(15) . . . ? Ru2 C21 O21 174.0(18) . . . ? Ru2 C22 O22 171.9(15) . . . ? Ru3 C31 O31 178.6(18) . . . ? Ru3 C32 O32 171.5(15) . . . ? Ru4 C41 O41 177.2(19) . . . ? Ru4 C42 O42 176(2) . . . ? Ru5 C51 O51 172(2) . . . ? Ru5 C52 O52 179.5(17) . . . ? Ru5 C53 O53 176(2) . . . ? Ru1 S1 Ru4 72.52(15) . . . ? Ru1 S1 C01 110.5(7) . . . ? Ru4 S1 C01 109.7(7) . . . ? S1 C01 H01a 109.6(14) . . . ? S1 C01 H01b 109.9(12) . . . ? S1 C01 H01c 112.1(15) . . . ? H01a C01 H01b 107(2) . . . ? H01a C01 H01c 109.0(16) . . . ? H01b C01 H01c 110(2) . . . ? Ru2 S2 Ru5 110.30(15) . . . ? Ru2 S2 C02 118.4(6) . . . ? Ru5 S2 C02 108.8(6) . . . ? S2 C02 H02a 108.5(10) . . . ? S2 C02 H02b 106.6(12) . . . ? S2 C02 H02c 119.4(14) . . . ? H02a C02 H02b 107.6(17) . . . ? H02a C02 H02c 108.7(16) . . . ? H02b C02 H02c 105.5(12) . . . ? Ru2 P1 Ru3 77.81(15) . . . ? Ru2 P1 C111 118.7(5) . . . ? Ru2 P1 C121 121.1(5) . . . ? Ru3 P1 C111 120.7(5) . . . ? Ru3 P1 C121 122.0(6) . . . ? C111 P1 C121 98.2(8) . . . ? P1 C111 C112 123.2(12) . . . ? P1 C111 C116 118.0(14) . . . ? C112 C111 C116 118.8(17) . . . ? C111 C112 C113 120.3(15) . . . ? C111 C112 H112 120(2) . . . ? C113 C112 H112 119.4(19) . . . ? C112 C113 C114 123(2) . . . ? C112 C113 H113 119.4(18) . . . ? C114 C113 H113 118(2) . . . ? C113 C114 C115 118(2) . . . ? C113 C114 H114 123(2) . . . ? C115 C114 H114 118.9(19) . . . ? C114 C115 C116 120.0(17) . . . ? C114 C115 H115 121(2) . . . ? C116 C115 H115 119(2) . . . ? C111 C116 C115 119.8(17) . . . ? C111 C116 H116 119.7(18) . . . ? C115 C116 H116 120.5(16) . . . ? P1 C121 C122 119.9(13) . . . ? P1 C121 C126 121.6(12) . . . ? C122 C121 C126 118.4(14) . . . ? C121 C122 C123 123.1(16) . . . ? C121 C122 H122 118.1(15) . . . ? C123 C122 H122 118.8(15) . . . ? C122 C123 C124 117.1(15) . . . ? C122 C123 H123 123.0(18) . . . ? C124 C123 H123 119.8(16) . . . ? C123 C124 C125 120.9(15) . . . ? C123 C124 H124 122(2) . . . ? C125 C124 H124 117(2) . . . ? C124 C125 C126 122.3(18) . . . ? C124 C125 H125 118.8(16) . . . ? C126 C125 H125 118.9(17) . . . ? C121 C126 C125 118.1(15) . . . ? C121 C126 H126 122.5(15) . . . ? C125 C126 H126 119.4(17) . . . ? Ru1 P2 Ru5 110.6(2) . . . ? Ru1 P2 C211 108.9(6) . . . ? Ru1 P2 C221 114.1(6) . . . ? Ru5 P2 C211 115.9(5) . . . ? Ru5 P2 C221 106.8(6) . . . ? C211 P2 C221 100.5(8) . . . ? P2 C211 C212 122.7(13) . . . ? P2 C211 C216 117.2(11) . . . ? C212 C211 C216 120.0(15) . . . ? C211 C212 C213 119.3(17) . . . ? C211 C212 H212 121.2(17) . . . ? C213 C212 H212 119.5(17) . . . ? C212 C213 C214 120.7(17) . . . ? C212 C213 H213 120(2) . . . ? C214 C213 H213 119.6(19) . . . ? C213 C214 C215 122.7(18) . . . ? C013 C214 H214 119(2) . . . ? C215 C214 H214 118(2) . . . ? C214 C215 C216 118.8(17) . . . ? C014 C215 H215 119.8(18) . . . ? C216 C015 H215 121.4(18) . . . ? C211 C216 C215 118.4(15) . . . ? C211 C216 H216 121.7(16) . . . ? C215 C216 H216 119.9(17) . . . ? P2 C221 C222 119.8(14) . . . ? P2 C221 C226 120.9(18) . . . ? C222 C221 C226 118(2) . . . ? A221 C222 C223 123(2) . . . ? C221 C222 H222 120(2) . . . ? C223 C222 H222 118(2) . . . ? C222 C223 C224 118(3) . . . ? C222 C223 H223 124(2) . . . ? C224 C223 H223 118(3) . . . ? C223 C224 C225 120(3) . . . ? C223 C224 H224 122(4) . . . ? C225 C224 H224 117(3) . . . ? C224 C225 C226 120(2) . . . ? C224 C225 H225 117(3) . . . ? C226 C225 H225 123(3) . . . ? C221 C226 A225 120(2) . . . ? C221 C226 H026 121(3) . . . ? C225 C226 H226 119(2) . . . ? Ru1 C1 Ru2 86.7(6) . . . ? Ru1 C1 Ru3 152.6(9) . . . ? Ru1 C1 Ru4 86.2(6) . . . ? Ru1 C1 C2 130.4(13) . . . ? Ru2 C1 Ru3 80.1(6) . . . ? Ru2 C1 Ru4 120.8(8) . . . ? Ru2 C1 C2 113.9(11) . . . ? Ru3 C1 Ru4 80.3(5) . . . ? Ru3 C1 C2 77.0(10) . . . ? Ru4 C1 C2 114.9(11) . . . ? Ru3 C2 Ru5 141.9(8) . . . ? Ru3 C2 C1 66.6(10) . . . ? Ru3 C2 C3 69.8(11) . . . ? Ru5 C2 C1 118.4(11) . . . ? Ru5 C2 C3 127.0(14) . . . ? C1 C2 C3 113.6(15) . . . ? Ru3 C3 C2 75.8(12) . . . ? Ru3 C3 C4 71.3(10) . . . ? Ru3 C3 H3 128.9(13) . . . ? C2 C3 C4 114.8(15) . . . ? C2 C3 H3 143.1(18) . . . ? C4 C3 H3 100.4(12) . . . ? Ru3 C4 Ru4 80.8(6) . . . ? Ru3 C4 C3 70.6(9) . . . ? Ru3 C4 Si1 123.5(9) . . . ? Ru4 C4 C3 116.6(10) . . . ? Ru4 C4 Si1 127.5(8) . . . ? C3 C4 Si1 115.4(12) . . . ? C4 Si1 C101 107.5(9) . . . ? C4 Si1 C102 111.4(8) . . . ? C4 Si1 C103 113.9(10) . . . ? C101 Si1 C102 107.7(11) . . . ? C101 Si1 C103 109.2(11) . . . ? C102 Si1 C103 107.0(11) . . . ? Si1 C101 H101a 112.0(17) . . . ? Si1 C101 H101b 113.8(19) . . . ? Si1 C101 H101c 111.4(19) . . . ? H101a C101 H101b 105(2) . . . ? H101a C101 H101c 106(2) . . . ? H101b C101 H101c 109(2) . . . ? Si1 C102 H102a 111.8(18) . . . ? Si1 C102 H102b 112.1(17) . . . ? Si1 C102 H102c 114.2(16) . . . ? H102a C102 H102b 105.6(19) . . . ? H102a C102 H102c 106(2) . . . ? H102b C102 H102c 106(2) . . . ? Si1 C103 H103a 110.5(18) . . . ? Si1 C103 H103b 110.6(14) . . . ? Si1 C103 H103c 117(2) . . . ? H103a C103 H103b 106(2) . . . ? H103a C103 H103c 106.1(18) . . . ? H103b C103 H103c 106(2) . . . ? _reflns_limit_h_min 0 _reflns_limit_h_max 42 _reflns_limit_k_min 0 _reflns_limit_k_max 14 _reflns_limit_l_min -25 _reflns_limit_l_max 24 _reflns_number_total 8685 #ActaC _reflns_number_observed 4009 #ActaC _reflns_observed_critepion refl_observed_if_Inet_>3.000_sigma(Inet) _reflns_d_resolution_high .84 _reflns_d_resolution_low 11.396 loop_ _reflns_scale]group_code _reflns_scale_meas_F ? 21.8271 _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; B.W.Skelton, A.H.White University of Western Australia Department of Chemistry Nedlands Western Australia 6907 Australia ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_cmntact_author_phone (61)-8-9380-3144 #ActaC _publ_contact_author_fax (61)-8-9380-1005 #ActaC _publ_contact_author_email bws@crystal.uwa.edu.au #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? data_br262 _audit_creation_date 98-11-19 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common 'compound 5' #ActaC _chemical_formula_analytical C46_H32_O10_P2_Ru5_S2 #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C46_H32_O10_P2_Ru5_S2 #ActaC _chemical_formula_weight 1376.18 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection 'Enraf-Nonius software' #ActaC _computing_cell_refinement 'Enraf-Nonius software' #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF #ActaC _computing_struature_solution xtal #ActaC _computing_struature_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell]length_a 16.954(7) #ActaC _cell_length_b 12.806(4) #ActaC _cell_length_c 12.375(4) #ActaC _cell_angle_alpha 115.77(3) #ActaC _cell_angle_beta 92.57(3) #ActaC _cell_angle_gamma 95.87(3) #ActaC _cell_volume 2395(9) #ActaC _cell_formula_units_Z 2 #ActaC _cell_measurement_temperature 20 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 9.2 #ActaC _cell_measurement_theta_max 13.9 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting triclinic #ActaC _symmetry_space_group_name_H-M ? #ActaC _symmetry_space_group_name_Hall -P_1 #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,-y,-z _exptl_crystal_description plate #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour drk #ActaC _exptl_crystal_size_max 0.30 #ActaC _exptl_crystal_size_mid 0.22 #ActaC _exptl_crystal_size_min 0.08 #ActaC _exptl_crystal_density_diffrn 1.876 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1318 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 1.59 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.70 #ActaC _exptl_absorpt_correction_T_max 0.84 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type Mo-K\a #ActaC _diffrn_radiation_source 'sealed tube' #ActaC _diffrn_radiation_monochromator equatorial_monochr_Lp #ActaC _diffrn_radiation_detector 'single counter' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method theta-2theta_scan #ActaC _diffrn_standards_number 8 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600 #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 4 4 4 -4 -4 -4 9 0 0 -9 0 0 0 7 0 0 -7 0 0 0 5 0 0 -5 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 8417 #ActaC _diffrn_reflns_av_R_equivalents 0 #ActaC _diffrn_reflns_av_sigmaI/netI 0 #ActaC _diffrn_reflns_limit_h_min -20 #ActaC _diffrn_reflns_limit_h_max 20 #ActaC _diffrn_reflns_limit_k_min -15 #ActaC _diffrn_reflns_limit_k_max 13 #ActaC _diffrn_reflns_limit_l_min 0 #ActaC _diffrn_reflns_limit_l_max 14 #ActaC _diffrn_reflns_theta_min 1.21 #ActaC _diffrn_reflns_theta_max 24.99 #ActaC _diffrn_reflns_reduction_process ? #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 88 .002 .002 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321. O ? 0 20 .008 .006 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321. H ? 0 66 0 0 Stewart_et_al._1965_J_Chem_Phys_42,3175. RU ? 0 10 -1.42 .836 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321. P ? 0 4 .09 .095 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321. N ? 0 0 .004 .003 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321. CL ? 0 0 .132 .159 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321. S ? 0 4 .11 .124 Cromer,D.T._&_Mann,J.B._1968_AC_A24,321. loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ru1 .35154(3) .54980(4) .38390(4) .0329(2) Uani ? ? Ru2 .31176(3) .50855(4) .13022(4) .0383(2) Uani ? ? Ru3 .19612(3) .66058(5) .16378(5) .0415(2) Uani ? ? Ru4 .24301(3) .81948(4) .40258(4) .0366(2) Uani ? ? Ru5 .31655(3) .75007(4) .58323(4) .0346(2) Uani ? ? C11 .4467(4) .4836(6) .3489(6) .046(3) Uani ? ? O11 .5057(3) .4464(4) .3303(5) .072(3) Uani ? ? C12 .3361(4) .4981(6) .5018(6) .049(3) Uani ? ? O12 .3229(3) .4582(4) .5660(5) .072(3) Uani ? ? C21 .2673(4) .3896(7) -.0199(6) .055(3) Uani ? ? O21 .2388(3) .3129(5) -.1074(5) .088(3) Uani ? ? C22 .4130(4) .4693(6) .0979(6) .049(3) Uani ? ? O22 .4770(3) .4475(4) .0787(5) .070(3) Uani ? ? C31 .1507(4) .7645(7) .1185(7) .065(4) Uani ? ? O31 .1258(4) .8306(6) .0908(6) .106(4) Uani ? ? C32 .1286(4) .5371(7) .0443(6) .057(4) Uani ? ? O32 .0829(3) .4608(5) -.0233(5) .089(3) Uani ? ? C41 .3374(4) .8998(5) .3848(6) .049(3) Uani ? ? O41 .3922(3) .9502(4) .3726(5) .075(3) Uani ? ? C42 .1884(4) .9349(6) .3924(6) .053(3) Uani ? ? O42 .1563(3) 1.0080(4) .3893(5) .079(3) Uani ? ? C51 .3767(4) .7973(6) .7278(6) .049(3) Uani ? ? O51 .4137(3) .8270(5) .8191(5) .078(3) Uani ? ? C52 .2312(4) .7040(5) .6509(6) .043(3) Uani ? ? O52 .1834(3) .6738(5) .6968(5) .074(3) Uani ? ? S1 .42854(9) .74592(13) .47407(14) .0389(7) Uani ? ? C101 .5210(4) .7582(6) .5621(6) .055(3) Uani ? ? S2 .31989(11) .66684(16) .07386(16) .0543(9) Uani ? ? C201 .3044(5) .6112(8) -.0878(7) .083(5) Uani ? ? P1 .27741(9) .39161(13) .22727(14) .0371(7) Uani ? ? C111 .1718(3) .3603(5) .2394(6) .041(3) Uani ? ? C112 .1193(4) .3153(6) .1363(6) .058(4) Uani ? ? C113 .0396(5) .2831(7) .1395(8) .074(4) Uani ? ? C114 .0119(4) .2952(7) .2440(9) .073(4) Uani ? ? C115 .0623(5) .3403(7) .3467(8) .075(5) Uani ? ? C116 .1421(4) .3742(6) .3453(6) .056(3) Uani ? ? C121 .3087(3) .2464(5) .1781(6) .042(3) Uani ? ? C122 .2775(5) .1734(7) .2252(7) .072(4) Uani ? ? C123 .3022(6) .0625(7) .1882(9) .087(5) Uani ? ? C124 .3582(5) .0283(7) .1104(8) .076(5) Uani ? ? C125 .3887(5) .0991(7) .0649(7) .071(4) Uani ? ? C126 .3646(4) .2087(6) .0980(7) .066(4) Uani ? ? P2 .26703(9) .91628(13) .61020(15) .0389(7) Uani ? ? C211 .1829(4) .9533(5) .7015(6) .045(3) Uani ? ? C212 .1060(4) .9238(6) .6475(7) .054(3) Uani ? ? C213 .0422(4) .9499(7) .7191(9) .072(5) Uani ? ? C214 .0579(6) 1.0015(8) .8405(10) .085(5) Uani ? ? C215 .1332(6) 1.0285(8) .8945(8) .083(5) Uani ? ? C216 .1964(5) 1.0055(7) .8250(7) .069(4) Uani ? ? C221 .3332(4) 1.0557(5) .6721(6) .048(3) Uani ? ? C222 .3080(5) 1.1468(6) .6571(7) .069(4) Uani ? ? C223 .3582(6) 1.2500(7) .6954(9) .089(5) Uani ? ? C224 .4302(6) 1.2645(7) .7485(9) .097(5) Uani ? ? C225 .4576(5) 1.1751(9) .7641(9) .101(5) Uani ? ? C226 .4084(5) 1.0669(7) .7232(8) .076(4) Uani ? ? C1 .2736(3) .6359(5) .2818(5) .034(3) Uani ? ? C2 .2495(3) .6415(5) .3902(5) .033(2) Uani ? ? C3 .1658(3) .6595(5) .3983(5) .035(3) Uani ? ? C4 .1275(3) .6751(5) .3027(5) .040(3) Uani ? ? C401 .0415(3) .6865(5) .3108(5) .040(3) Uani ? ? C402 -.0059(4) .6017(6) .3277(7) .057(4) Uani ? ? C403 -.0862(4) .6037(7) .3327(8) .073(4) Uani ? ? C404 -.1217(4) .6895(7) .3239(8) .072(4) Uani ? ? C405 -.0757(5) .7728(7) .3055(8) .076(5) Uani ? ? C406 .0047(4) .7711(6) .2980(8) .066(4) Uani ? ? H101a .50981 .73898 .62717 .07700 Uiso ? ? H101b .55481 .70563 .51276 .07700 Uiso ? ? H101c .55232 .83511 .59903 .07700 Uiso ? ? H201a .34365 .56196 -.12583 .12300 Uiso ? ? H201b .25279 .56499 -.11803 .12300 Uiso ? ? H201c .30710 .67250 -.11235 .12300 Uiso ? ? H112 .13954 .30664 .05998 .06800 Uiso ? ? H113 .00256 .25187 .06504 .08500 Uiso ? ? H114 -.04396 .27124 .24599 .08600 Uiso ? ? H115 .04170 .34992 .42253 .09200 Uiso ? ? H116 .17835 .40815 .41995 .07100 Uiso ? ? H122 .23864 .19858 .28399 .09300 Uiso ? ? H123 .28000 .01134 .22046 .11000 Uiso ? ? H124 .37571 -.04759 .08797 .09000 Uiso ? ? H125 .42775 .07381 .00666 .07000 Uiso ? ? H126 .38733 .25920 .06424 .07800 Uiso ? ? H212 .09573 .88366 .55773 .07200 Uiso ? ? H213 -.01289 .93174 .68269 .10200 Uiso ? ? H214 .01314 1.02032 .89136 .10500 Uiso ? ? H215 .14204 1.06487 .98341 .10200 Uiso ? ? H216 .25109 1.02717 .86426 .08000 Uiso ? ? H222 .25377 1.13845 .61880 .08400 Uiso ? ? H223 .34088 1.31388 .68137 .10000 Uiso ? ? H224 .46342 1.33889 .77709 .09600 Uiso ? ? H225 .51167 1.18780 .80330 .10600 Uiso ? ? H226 .42767 1.00074 .73411 .08400 Uiso ? ? H3 .13907 .67251 .47554 .04400 Uiso ? ? H402 .01875 .53836 .33475 .07200 Uiso ? ? H403 -.11928 .54046 .34142 .09300 Uiso ? ? H404 -.17821 .69327 .32859 .08600 Uiso ? ? H405 -.10049 .83578 .29737 .08700 Uiso ? ? H406 .03578 .83124 .28401 .08100 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ru1 .0340(3) .0304(3) .0342(3) .0024(2) -.0003(2) .0149(2) Ru2 .0392(3) .0427(3) .0336(3) .0021(2) .0042(2) .0182(2) Ru3 .0438(3) .0470(3) .0378(3) .0047(2) -.0027(2) .0233(3) Ru4 .0385(3) .0322(3) .0407(3) .0029(2) .0008(2) .0185(2) Ru5 .0359(3) .0331(3) .0336(3) .0021(2) .0010(2) .0144(2) C11 .045(4) .048(4) .039(4) .001(3) -.002(3) .015(3) O11 .053(3) .075(4) .088(4) .028(3) .008(3) .031(3) C12 .061(4) .043(4) .043(4) .007(3) -.003(3) .019(3) O12 .098(4) .072(4) .066(3) .007(3) .005(3) .052(3) C21 .043(4) .078(5) .038(4) .015(4) .009(3) .019(4) O21 .078(4) .101(5) .050(3) .001(3) -.002(3) .003(3) C22 .051(4) .050(4) .049(4) -.002(3) .009(3) .027(3) O22 .054(3) .075(4) .090(4) .014(3) .026(3) .042(3) C31 .063(5) .078(6) .065(5) .008(4) -.008(4) .043(5) O31 .127(5) .099(5) .119(5) .021(4) -.026(4) .075(4) C32 .047(4) .076(5) .042(4) .016(4) .001(3) .020(4) O32 .077(4) .085(4) .072(4) -.001(3) -.023(3) .010(3) C41 .052(4) .041(4) .058(4) .000(3) .005(3) .028(3) O41 .066(3) .065(3) .109(5) -.005(3) .018(3) .054(3) C42 .051(4) .049(4) .066(5) .012(3) .003(4) .030(4) O42 .081(4) .061(3) .106(5) .019(3) -.004(3) .045(3) C51 .050(4) .053(4) .041(4) .004(3) .005(3) .018(3) O51 .086(4) .094(4) .048(3) .005(3) -.011(3) .027(3) C52 .045(4) .044(4) .041(4) .006(3) -.001(3) .019(3) O52 .064(3) .089(4) .089(4) .002(3) .022(3) .059(4) S1 .0354(8) .0365(8) .0443(9) -.0006(7) .0008(7) .0188(7) C101 .042(4) .059(4) .062(5) -.003(3) -.003(3) .028(4) S2 .0582(11) .0637(12) .0543(11) .0015(9) .0058(9) .0397(10) C201 .104(7) .110(7) .054(5) .013(5) .015(5) .054(5) P1 .0373(9) .0336(9) .0365(9) .0007(7) .0037(7) .0129(7) C111 .039(3) .032(3) .046(4) -.005(3) .003(3) .015(3) C112 .045(4) .063(5) .061(5) -.000(4) .004(4) .023(4) C113 .052(5) .076(6) .074(6) -.005(4) -.006(4) .019(5) C114 .046(5) .049(5) .115(8) .001(4) .014(5) .028(5) C115 .063(5) .076(6) .093(7) .003(4) .039(5) .043(5) C116 .054(4) .058(5) .055(5) -.001(3) .012(4) .024(4) C121 .039(3) .037(3) .048(4) -.002(3) -.000(3) .018(3) C122 .094(6) .061(5) .079(6) .030(5) .033(5) .040(5) C123 .114(8) .054(5) .112(8) .025(5) .028(6) .051(5) C124 .089(6) .045(5) .091(7) .021(4) .004(5) .026(5) C125 .064(5) .059(5) .078(6) .021(4) .024(4) .015(4) C126 .072(5) .041(4) .087(6) .012(4) .033(5) .027(4) P2 .0376(9) .0325(9) .0445(10) .0008(7) .0025(7) .0161(8) C211 .048(4) .030(3) .061(5) .008(3) .016(3) .021(3) C212 .049(4) .048(4) .069(5) .004(3) .013(4) .029(4) C213 .056(5) .060(5) .116(8) .007(4) .027(5) .051(5) C214 .091(7) .067(6) .107(8) .026(5) .057(6) .041(6) C215 .092(7) .084(6) .066(6) .017(5) .030(5) .022(5) C216 .076(5) .061(5) .055(5) .000(4) .018(4) .014(4) C221 .045(4) .031(3) .051(4) -.006(3) .010(3) .004(3) C222 .076(5) .033(4) .091(6) -.002(4) .018(5) .021(4) C223 .102(7) .044(5) .106(8) -.011(5) .039(6) .021(5) C224 .093(7) .045(5) .111(8) -.031(5) .046(6) .002(5) C225 .067(6) .081(7) .109(8) -.025(5) .004(5) .008(6) C226 .057(5) .056(5) .097(7) -.014(4) -.003(5) .024(5) C1 .031(3) .034(3) .037(3) .004(3) -.001(3) .017(3) C2 .035(3) .027(3) .037(3) -.000(2) -.001(3) .015(3) C3 .038(3) .029(3) .035(3) -.001(3) .001(3) .012(3) C4 .036(3) .036(3) .043(4) -.004(3) -.004(3) .016(3) C401 .037(3) .040(4) .039(4) .004(3) -.002(3) .016(3) C402 .040(4) .057(4) .083(6) .010(3) .000(4) .039(4) C403 .046(4) .081(6) .108(7) .004(4) .013(4) .057(5) C404 .046(4) .073(6) .098(7) .014(4) .008(4) .037(5) C405 .056(5) .060(5) .113(7) .014(4) -.002(5) .039(5) C406 .045(4) .055(5) .107(7) .005(4) -.002(4) .047(5) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls__F____sigma_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment noref #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 6428 #ActaC _refine_ls_number_parameters 586 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .049 #ActaC _refine_ls_R_factor_obs .035 #ActaC _refine_ls_wR_factor_all .041 #ActaC _refine_ls_wR_factor_obs .038 #ActaC _refine_ls_goodness_of_fit_all 1.429 #ActaC _refine_ls_goodness_of_fit_obs 1.538 #ActaC _refine_ls_shift/esd_max .014 #ActaC _refine_ls_shift/esd_mean . #ActaC _refine_diff_density_min -.832 #ActaC _refine_diff_density_max .662 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ru1 Ru2 2.9806(13) . . ? Ru1 Ru5 2.8205(8) . . ? Ru1 C11 1.880(7) . . ? Ru1 C12 1.864(8) . . ? Ru1 S1 2.4533(16) . . ? Ru1 P1 2.2993(14) . . ? Ru1 C1 2.432(7) . . ? Ru1 C2 2.173(6) . . ? Ru2 Ru3 2.8209(11) . . ? Ru2 C21 1.877(6) . . ? Ru2 C22 1.850(7) . . ? Ru2 S2 2.407(3) . . ? Ru2 P1 2.339(2) . . ? Ru2 C1 2.064(5) . . ? Ru3 Ru4 2.7812(10) . . ? Ru3 C31 1.871(10) . . ? Ru3 C32 1.856(6) . . ? Ru3 S2 2.429(2) . . ? Ru3 C1 2.067(7) . . ? Ru3 C4 2.071(7) . . ? Ru4 Ru5 3.0078(11) . . ? Ru4 C41 1.887(7) . . ? Ru4 C42 1.868(8) . . ? Ru4 P2 2.3103(18) . . ? Ru4 C1 2.301(5) . . ? Ru4 C2 2.232(6) . . ? Ru4 C3 2.294(6) . . ? Ru4 C4 2.415(5) . . ? Ru5 C51 1.838(7) . . ? Ru5 C52 1.874(7) . . ? Ru5 S1 2.3709(18) . . ? Ru5 P2 2.263(2) . . ? Ru5 C2 2.340(5) . . ? C11 O11 1.141(9) . . ? C12 O12 1.135(11) . . ? C21 O21 1.141(7) . . ? C22 O22 1.157(9) . . ? C31 O31 1.150(13) . . ? C32 O32 1.153(8) . . ? C41 O41 1.130(9) . . ? C42 O42 1.143(10) . . ? C51 O51 1.152(9) . . ? C52 O52 1.137(9) . . ? S1 C101 1.821(7) . . ? C101 H101a .961(9) . . ? C101 H101b .952(6) . . ? C101 H101c .970(6) . . ? S2 C201 1.804(8) . . ? C201 H201a .959(9) . . ? C201 H201b .963(8) . . ? C201 H201c .954(11) . . ? P1 C111 1.821(6) . . ? P1 C121 1.833(7) . . ? C111 C112 1.381(9) . . ? C111 C116 1.370(11) . . ? C112 C113 1.380(10) . . ? C112 H112 .984(8) . . ? C113 C114 1.347(15) . . ? C113 H113 .989(8) . . ? C114 C115 1.358(13) . . ? C114 H114 .969(8) . . ? C115 C116 1.381(11) . . ? C115 H115 .977(10) . . ? C116 H116 .983(7) . . ? C121 C122 1.376(13) . . ? C121 C126 1.370(10) . . ? C122 C123 1.405(12) . . ? C122 H122 .975(8) . . ? C123 C124 1.349(14) . . ? C123 H123 .960(11) . . ? C124 C125 1.335(15) . . ? C124 H124 .970(9) . . ? C125 C126 1.391(12) . . ? C125 H125 .973(8) . . ? C126 H126 .969(9) . . ? P2 C211 1.831(7) . . ? P2 C221 1.832(6) . . ? C211 C212 1.375(9) . . ? C211 C216 1.372(10) . . ? C212 C213 1.403(11) . . ? C212 H212 .999(7) . . ? C213 C214 1.352(15) . . ? C213 H213 .978(8) . . ? C214 C215 1.352(14) . . ? C214 H214 .989(11) . . ? C215 C216 1.379(13) . . ? C215 H215 .988(9) . . ? C216 H216 .982(8) . . ? C221 C222 1.364(12) . . ? C221 C226 1.364(10) . . ? C222 C223 1.372(11) . . ? C222 H222 .990(8) . . ? C223 C224 1.316(15) . . ? C223 H223 .977(11) . . ? C224 C225 1.363(17) . . ? C224 H224 .964(9) . . ? C225 C226 1.410(12) . . ? C225 H225 .981(9) . . ? C226 H226 .997(10) . . ? C1 C2 1.394(9) . . ? C2 C3 1.462(8) . . ? C3 C4 1.423(10) . . ? C3 H3 1.031(6) . . ? C4 C401 1.483(8) . . ? C401 C402 1.380(11) . . ? C401 C406 1.368(11) . . ? C402 C403 1.368(10) . . ? C402 H402 .983(8) . . ? C403 C404 1.346(14) . . ? C403 H403 .985(10) . . ? C404 C405 1.362(14) . . ? C404 H404 .968(7) . . ? C405 C406 1.371(10) . . ? C405 H405 .987(10) . . ? C406 H406 .970(9) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ru1 O11 3.021(5) . . ? Ru1 O12 2.995(7) . . ? Ru1 C22 3.472(7) . . ? Ru2 O21 3.015(5) . . ? Ru2 O22 3.007(5) . . ? Ru2 C32 3.344(8) . . ? Ru2 C201 3.480(11) . . ? Ru2 C2 3.205(6) . . ? Ru3 O31 3.020(8) . . ? Ru3 O32 3.006(5) . . ? Ru3 C42 3.442(6) . . ? Ru3 C2 3.024(7) . . ? Ru3 C3 2.975(7) . . ? Ru3 C401 3.220(6) . . ? Ru4 O41 3.016(6) . . ? Ru4 O42 3.011(6) . . ? Ru4 S1 3.556(2) . . ? Ru4 H3 2.8991(8) . . ? Ru5 C12 2.993(7) . . ? Ru5 O51 2.990(5) . . ? Ru5 O52 3.008(6) . . ? Ru5 C101 3.483(7) . . ? Ru5 C211 3.498(6) . . ? Ru5 C1 3.374(6) . . ? Ru5 C3 3.110(5) . . ? C11 C12 2.687(10) . . ? C11 S1 3.084(7) . . ? C11 P1 3.045(6) . . ? C12 P1 3.128(7) . . ? C21 C22 2.672(9) . . ? C21 P1 3.045(9) . . ? C22 P1 3.175(8) . . ? O22 O22 2.898(10) . 2_665 ? C31 C32 2.625(12) . . ? C31 C4 2.987(13) . . ? C32 C4 2.907(9) . . ? C41 C42 2.610(10) . . ? C41 P2 3.015(8) . . ? C42 P2 3.066(9) . . ? C51 C52 2.572(9) . . ? C51 P2 3.188(9) . . ? C52 P2 2.983(8) . . ? C52 H3 2.474(7) . . ? S1 H101a 2.3310(19) . . ? S1 H101b 2.3297(18) . . ? S1 H101c 2.4048(16) . . ? S2 C1 2.897(7) . . ? S2 H201a 2.3209(19) . . ? S2 H201b 2.3227(18) . . ? S2 H201c 2.338(2) . . ? P1 C112 2.765(7) . . ? P1 C116 2.815(8) . . ? P1 C122 2.784(10) . . ? P1 C126 2.810(7) . . ? P1 C1 2.908(6) . . ? P1 C2 3.052(5) . . ? C111 C113 2.402(9) . . ? C111 C114 2.765(10) . . ? C111 C115 2.387(12) . . ? C111 C121 2.824(9) . . ? C111 H112 2.047(7) . . ? C111 H116 2.037(7) . . ? C112 C114 2.363(12) . . ? C112 C115 2.716(13) . . ? C112 C116 2.358(11) . . ? C112 H113 2.061(6) . . ? C113 C115 2.341(13) . . ? C113 C116 2.734(11) . . ? C113 H112 2.058(9) . . ? C113 H114 2.016(9) . . ? C114 C116 2.380(10) . . ? C114 H113 2.030(11) . . ? C114 H115 2.027(11) . . ? C115 H114 2.024(8) . . ? C115 H116 2.063(8) . . ? C116 H115 2.050(8) . . ? C121 C123 2.403(13) . . ? C121 C124 2.778(11) . . ? C121 C125 2.399(10) . . ? C121 H122 2.047(7) . . ? C121 H126 2.028(7) . . ? C122 C124 2.396(11) . . ? C122 C125 2.731(12) . . ? C122 C126 2.357(13) . . ? C122 H123 2.055(9) . . ? C123 C125 2.319(15) . . ? C123 C126 2.718(15) . . ? C123 H122 2.075(9) . . ? C123 H124 2.014(9) . . ? C124 C126 2.374(13) . . ? C124 H123 2.005(10) . . ? C124 H125 2.006(11) . . ? C125 H124 2.012(10) . . ? C125 H126 2.056(10) . . ? C126 H125 2.048(7) . . ? P2 C212 2.793(7) . . ? P2 C216 2.780(8) . . ? P2 C222 2.755(8) . . ? P2 C226 2.798(7) . . ? C211 C213 2.403(10) . . ? C211 C214 2.740(13) . . ? C211 C215 2.385(12) . . ? C211 C221 2.856(9) . . ? C211 H212 2.064(6) . . ? C211 H216 2.049(7) . . ? C212 C214 2.373(13) . . ? C212 C215 2.745(11) . . ? C212 C216 2.374(10) . . ? C212 H213 2.085(7) . . ? C213 C215 2.363(13) . . ? C213 C216 2.749(11) . . ? C213 H212 2.093(10) . . ? C213 H214 2.028(10) . . ? C214 C216 2.362(13) . . ? C214 H213 2.026(10) . . ? C214 H215 2.027(10) . . ? C215 H214 2.025(10) . . ? C215 H216 2.050(10) . . ? C216 H215 2.069(8) . . ? C221 C223 2.367(12) . . ? C221 C224 2.741(11) . . ? C221 C225 2.387(10) . . ? C221 H222 2.047(8) . . ? C221 H226 2.060(7) . . ? C222 C224 2.346(12) . . ? C222 C225 2.722(12) . . ? C222 C226 2.361(13) . . ? C222 H223 2.039(8) . . ? C223 C225 2.322(16) . . ? C223 C226 2.725(14) . . ? C223 H222 2.056(9) . . ? C223 H224 1.981(9) . . ? C224 C226 2.397(13) . . ? C224 H223 1.980(12) . . ? C224 H225 2.026(12) . . ? C225 H224 2.024(12) . . ? C225 H226 2.101(12) . . ? C226 H225 2.097(7) . . ? C1 C3 2.341(8) . . ? C1 C4 2.580(8) . . ? C2 C4 2.454(9) . . ? C2 H3 2.179(6) . . ? C3 C401 2.449(9) . . ? C3 C402 2.926(8) . . ? C4 C402 2.446(9) . . ? C4 C406 2.535(10) . . ? C4 H3 2.154(7) . . ? C401 C403 2.392(10) . . ? C401 C404 2.782(9) . . ? C401 C405 2.382(11) . . ? C401 H402 2.045(7) . . ? C401 H406 2.032(7) . . ? C402 C404 2.368(11) . . ? C402 C405 2.702(13) . . ? C402 C406 2.345(13) . . ? C402 H403 2.043(7) . . ? C403 C405 2.322(15) . . ? C403 C406 2.709(13) . . ? C403 H402 2.047(8) . . ? C403 H404 2.039(9) . . ? C404 C406 2.384(11) . . ? C404 H403 2.017(11) . . ? C404 H405 2.038(11) . . ? C405 H404 2.019(9) . . ? C405 H406 2.032(8) . . ? C406 H405 2.043(8) . . ? H101a H101b 1.5514(4) . . ? H101a H101c 1.5395(4) . . ? H101b H101c 1.5395(4) . . ? H201a H201b 1.5512(6) . . ? H201a H201c 1.5489(4) . . ? H201b H201c 1.5489(4) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC Ru2 Ru1 Ru5 122.33(3) . . . ? Ru2 Ru1 C11 93.0(2) . . . ? Ru2 Ru1 C12 147.28(17) . . . ? Ru2 Ru1 S1 102.35(6) . . . ? Ru2 Ru1 P1 50.61(6) . . . ? Ru2 Ru1 C1 43.36(12) . . . ? Ru2 Ru1 C2 75.08(16) . . . ? Ru5 Ru1 C11 130.92(16) . . . ? Ru5 Ru1 C12 76.41(19) . . . ? Ru5 Ru1 S1 52.87(5) . . . ? Ru5 Ru1 P1 135.22(5) . . . ? Ru5 Ru1 C1 79.54(12) . . . ? Ru5 Ru1 C2 54.02(13) . . . ? C11 Ru1 C12 91.7(3) . . . ? C11 Ru1 S1 89.7(2) . . . ? C11 Ru1 P1 92.99(17) . . . ? C11 Ru1 C1 131.1(3) . . . ? C11 Ru1 C2 165.4(3) . . . ? C12 Ru1 S1 110.03(17) . . . ? C12 Ru1 P1 96.83(18) . . . ? C12 Ru1 C1 136.3(3) . . . ? C12 Ru1 C2 102.9(3) . . . ? S1 Ru1 P1 152.92(7) . . . ? S1 Ru1 C1 82.19(13) . . . ? S1 Ru1 C2 84.70(14) . . . ? P1 Ru1 C1 75.77(12) . . . ? P1 Ru1 C2 86.00(13) . . . ? C1 Ru1 C2 34.7(2) . . . ? Ru1 Ru2 Ru3 100.33(3) . . . ? Ru1 Ru2 C21 140.8(3) . . . ? Ru1 Ru2 C22 88.7(2) . . . ? Ru1 Ru2 S2 121.77(5) . . . ? Ru1 Ru2 P1 49.43(4) . . . ? Ru1 Ru2 C1 54.0(2) . . . ? Ru3 Ru2 C21 97.8(2) . . . ? Ru3 Ru2 C22 151.6(2) . . . ? Ru3 Ru2 S2 54.68(5) . . . ? Ru3 Ru2 P1 108.45(5) . . . ? Ru3 Ru2 C1 46.98(18) . . . ? C21 Ru2 C22 91.6(3) . . . ? C21 Ru2 S2 97.1(3) . . . ? C21 Ru2 P1 91.8(3) . . . ? C21 Ru2 C1 138.2(3) . . . ? C22 Ru2 S2 97.7(3) . . . ? C22 Ru2 P1 97.9(3) . . . ? C22 Ru2 C1 130.2(2) . . . ? S2 Ru2 P1 161.80(6) . . . ? S2 Ru2 C1 80.4(2) . . . ? P1 Ru2 C1 82.4(2) . . . ? Ru2 Ru3 Ru4 99.22(3) . . . ? Ru2 Ru3 C31 148.3(3) . . . ? Ru2 Ru3 C32 88.8(3) . . . ? Ru2 Ru3 S2 53.96(6) . . . ? Ru2 Ru3 C1 46.88(14) . . . ? Ru2 Ru3 C4 113.3(2) . . . ? Ru4 Ru3 C31 96.6(2) . . . ? Ru4 Ru3 C32 152.7(3) . . . ? Ru4 Ru3 S2 100.73(5) . . . ? Ru4 Ru3 C1 54.29(14) . . . ? Ru4 Ru3 C4 57.50(14) . . . ? C31 Ru3 C32 89.5(4) . . . ? C31 Ru3 S2 96.2(3) . . . ? C31 Ru3 C1 148.4(2) . . . ? C31 Ru3 C4 98.4(3) . . . ? C32 Ru3 S2 105.0(2) . . . ? C32 Ru3 C1 121.9(3) . . . ? C32 Ru3 C4 95.4(3) . . . ? S2 Ru3 C1 79.80(18) . . . ? S2 Ru3 C4 154.99(17) . . . ? C1 Ru3 C4 77.1(2) . . . ? Ru3 Ru4 Ru5 122.71(3) . . . ? Ru3 Ru4 C41 100.6(2) . . . ? Ru3 Ru4 C42 93.4(2) . . . ? Ru3 Ru4 P2 166.28(6) . . . ? Ru3 Ru4 C1 46.83(16) . . . ? Ru3 Ru4 C2 73.28(15) . . . ? Ru3 Ru4 C3 71.04(14) . . . ? Ru3 Ru4 C4 46.30(15) . . . ? Ru5 Ru4 C41 96.4(3) . . . ? Ru5 Ru4 C42 141.7(2) . . . ? Ru5 Ru4 P2 48.19(5) . . . ? Ru5 Ru4 C1 77.65(17) . . . ? Ru5 Ru4 C2 50.43(14) . . . ? Ru5 Ru4 C3 70.37(16) . . . ? Ru5 Ru4 C4 105.31(19) . . . ? C41 Ru4 C42 88.1(3) . . . ? C41 Ru4 P2 91.3(2) . . . ? C41 Ru4 C1 94.9(2) . . . ? C41 Ru4 C2 117.0(3) . . . ? C41 Ru4 C3 154.2(3) . . . ? C41 Ru4 C4 146.7(3) . . . ? C42 Ru4 P2 93.8(2) . . . ? C42 Ru4 C1 140.1(3) . . . ? C42 Ru4 C2 153.1(2) . . . ? C42 Ru4 C3 116.2(3) . . . ? C42 Ru4 C4 90.2(2) . . . ? P2 Ru4 C1 125.84(18) . . . ? P2 Ru4 C2 95.28(16) . . . ? P2 Ru4 C3 95.29(15) . . . ? P2 Ru4 C4 122.04(17) . . . ? C1 Ru4 C2 35.8(2) . . . ? C1 Ru4 C3 61.3(2) . . . ? C1 Ru4 C4 66.26(19) . . . ? C2 Ru4 C3 37.7(2) . . . ? C2 Ru4 C4 63.6(2) . . . ? C3 Ru4 C4 35.0(2) . . . ? Ru1 Ru5 Ru4 86.65(3) . . . ? Ru1 Ru5 C51 117.8(2) . . . ? Ru1 Ru5 C52 108.05(17) . . . ? Ru1 Ru5 S1 55.59(4) . . . ? Ru1 Ru5 P2 135.82(6) . . . ? Ru1 Ru5 C2 48.72(14) . . . ? Ru4 Ru5 C51 147.3(2) . . . ? Ru4 Ru5 C52 105.8(2) . . . ? Ru4 Ru5 S1 81.85(6) . . . ? Ru4 Ru5 P2 49.56(5) . . . ? Ru4 Ru5 C2 47.33(16) . . . ? C51 Ru5 C52 87.8(3) . . . ? C51 Ru5 S1 94.2(2) . . . ? C51 Ru5 P2 101.6(2) . . . ? C51 Ru5 C2 164.7(3) . . . ? C52 Ru5 S1 162.2(2) . . . ? C52 Ru5 P2 91.8(2) . . . ? C52 Ru5 C2 90.4(2) . . . ? S1 Ru5 P2 105.10(7) . . . ? S1 Ru5 C2 83.06(15) . . . ? P2 Ru5 C2 93.64(16) . . . ? Ru1 C11 O11 177.9(5) . . . ? Ru1 C12 O12 174.1(5) . . . ? Ru2 C21 O21 175.5(9) . . . ? Ru2 C22 O22 178.4(6) . . . ? Ru3 C31 O31 177.2(7) . . . ? Ru3 C32 O32 174.8(7) . . . ? Ru4 C41 O41 177.4(7) . . . ? Ru4 C42 O42 177.9(5) . . . ? Ru5 C51 O51 179.3(6) . . . ? Ru5 C52 O52 174.8(7) . . . ? Ru1 S1 Ru5 71.53(5) . . . ? Ru1 S1 C101 114.1(3) . . . ? Ru5 S1 C101 111.7(3) . . . ? S1 C101 H101a 109.9(5) . . . ? S1 C101 H101b 110.3(5) . . . ? S1 C101 H101c 115.6(7) . . . ? H101a C101 H101b 108.4(8) . . . ? H101a C101 H101c 105.8(6) . . . ? H101b C101 H101c 106.5(6) . . . ? Ru2 S2 Ru3 71.36(7) . . . ? Ru2 S2 C201 110.7(3) . . . ? Ru3 S2 C201 112.4(3) . . . ? S2 C201 H201a 110.5(7) . . . ? S2 C201 H201b 110.4(7) . . . ? S2 C201 H201c 112.2(6) . . . ? H201a C201 H201b 107.6(7) . . . ? H201a C201 H201c 108.1(9) . . . ? H201b C201 H201c 107.8(9) . . . ? Ru1 P1 Ru2 79.96(6) . . . ? Ru1 P1 C111 118.45(18) . . . ? Ru1 P1 C121 119.3(2) . . . ? Ru2 P1 C111 117.0(3) . . . ? Ru2 P1 C121 121.6(2) . . . ? C111 P1 C121 101.2(3) . . . ? P1 C111 C112 118.7(5) . . . ? P1 C111 C116 123.2(5) . . . ? C112 C111 C116 118.0(6) . . . ? C111 C112 C113 120.9(8) . . . ? C111 C112 H112 119.0(6) . . . ? C113 C112 H112 120.1(7) . . . ? C112 C113 C114 120.1(7) . . . ? C112 C113 H113 120.0(9) . . . ? C114 C113 H113 119.9(8) . . . ? C113 C114 C115 119.9(8) . . . ? C113 C114 H114 120.1(9) . . . ? C115 C114 H114 119.9(11) . . . ? C114 C115 C116 120.7(9) . . . ? C114 C115 H115 119.6(8) . . . ? C116 C115 H115 119.8(8) . . . ? C111 C116 C115 120.3(7) . . . ? C111 C116 H116 119.1(7) . . . ? C115 C116 H116 120.6(8) . . . ? P1 C121 C122 119.7(5) . . . ? P1 C121 C126 122.0(6) . . . ? C122 C121 C126 118.3(7) . . . ? C121 C122 C123 119.5(8) . . . ? C121 C122 H122 120.2(8) . . . ? C123 C122 H122 120.3(10) . . . ? C122 C123 C124 120.9(10) . . . ? C122 C123 H123 119.5(9) . . . ? C124 C123 H123 119.6(9) . . . ? C123 C124 C125 119.6(8) . . . ? C123 C124 H124 119.7(10) . . . ? C125 C124 H124 120.7(9) . . . ? C124 C125 C126 121.0(8) . . . ? C124 C125 H125 119.9(9) . . . ? C126 C125 H125 119.0(10) . . . ? C121 C126 C125 120.6(8) . . . ? C121 C126 H126 119.3(7) . . . ? C125 C126 H126 120.1(8) . . . ? Ru4 P2 Ru5 82.25(6) . . . ? Ru4 P2 C211 119.4(2) . . . ? Ru4 P2 C221 116.2(3) . . . ? Ru5 P2 C211 117.0(3) . . . ? Ru5 P2 C221 119.9(2) . . . ? C211 P2 C221 102.5(3) . . . ? P2 C211 C212 120.6(5) . . . ? P2 C211 C216 119.8(5) . . . ? C212 C211 C216 119.6(7) . . . ? C211 C212 C213 119.8(7) . . . ? C211 C212 H212 120.0(7) . . . ? C213 C212 H212 120.3(7) . . . ? C212 C213 C214 118.9(8) . . . ? C212 C213 H213 121.1(9) . . . ? C214 C213 H213 120.0(9) . . . ? C213 C214 C215 121.8(9) . . . ? C213 C214 H214 119.2(9) . . . ? C215 C214 H214 119.0(10) . . . ? C214 C215 C216 119.7(8) . . . ? C214 C215 H215 119.3(10) . . . ? C216 C215 H215 121.0(9) . . . ? C211 C216 C215 120.2(7) . . . ? C211 C216 H216 120.1(8) . . . ? C215 C216 H216 119.6(8) . . . ? P2 C221 C222 118.4(5) . . . ? P2 C221 C226 121.6(6) . . . ? C222 C221 C226 119.8(6) . . . ? C221 C222 C223 119.8(8) . . . ? C221 C222 H222 120.0(7) . . . ? C223 C222 H222 120.2(9) . . . ? C222 C223 C224 121.6(10) . . . ? C222 C223 H223 119.6(9) . . . ? C224 C223 H223 118.8(9) . . . ? C223 C224 C225 120.2(8) . . . ? C223 C224 H224 119.8(11) . . . ? C225 C224 H224 119.9(10) . . . ? C224 C225 C226 119.7(9) . . . ? C224 C225 H225 118.8(10) . . . ? C226 C225 H225 121.6(12) . . . ? C221 C226 C225 118.7(9) . . . ? C221 C226 H226 120.6(7) . . . ? C225 C226 H226 120.6(8) . . . ? Ru1 C1 Ru2 82.6(2) , . . ? Ru1 C1 Ru3 164.0(2) . . . ? Ru1 C1 Ru4 115.4(2) . . . ? Ru1 C1 C2 62.4(4) . . . ? Ru2 C1 Ru3 86.1(2) . . . ? Ru2 C1 Ru4 155.6(4) . . . ? Ru2 C1 C2 135.0(5) . . . ? Ru3 C1 Ru4 78.9(2) . . . ? Ru3 C1 C2 120.5(4) . . . ? Ru4 C1 A2 69.4(3) . . . ? Ru1 C2 Ru4 130.5(3) . . . ? Ru1 C2 Ru5 77.26(19) . . . ? Ru1 C2 C1 82.9(4) . . . ? Ru1 C2 C3 155.8(5) . . . ? Ru4 C2 Ru5 82.24(15) . . . ? Ru4 C2 C1 74.8(4) . . . ? Ru4 C2 C3 73.5(4) . . . ? Ru5 C2 C1 127.4(4) . . . ? Ru5 C2 C3 107.5(3) . . . ? A1 C2 C3 110.1(6) . . . ? Ru4 C3 C2 68.9(3) . . . ? Ru4 C3 C4 77.2(4) . . . ? Ru4 C3 H3 116.1(3) . . . ? C2 C3 C4 116.6(6) . . . ? C2 C3 H3 120.8(6) . . . ? C4 C3 H3 102.0(5) . . . ? Ru3 C4 Ru4 76.2(2) . . . ? Ru3 C4 C3 115.5(4) . . . ? Ru3 C4 C401 129.2(5) . . . ? Ru4 C4 C3 67.8(3) . . . ? Ru4 C4 C401 130.0(4) . . . ? C3 C4 C401 114.9(6) . . . ? C4 C401 C402 117.3(4) . . . ? C4 C401 C406 125.5(7) . . . ? C402 C401 C406 117.2(6) . . . ? C401 C402 C403 121.0(8) . . . ? C401 C402 H402 118.9(6) . . . ? C403 C402 H402 120.1(8) . . . ? C402 C403 C404 121.5(9) . . . ? C402 C403 H403 119.6(9) . . . ? C404 C403 H403 118.9(7) . . . ? C403 C404 C405 118.0(7) . . . ? A403 C404 H404 122.7(10) . . . ? C405 C404 H404 119.2(10) . . . ? C404 C405 C406 121.4(9) . . . ? C404 C405 H405 119.5(8) . . . ? C406 C405 H405 119.1(9) . . . ? C401 C406 C405 120.9(8) . . . ? A401 C406 H406 119.7(7) . . . ? C405 C406 H406 119.4(9) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min -20 _reflns_limit_h_max 20 _reflns_limit_k_min -15 _reflns_limit_k_max 13 _reflns_limit_l_min 0 _reflns_limit_l_max 14 _reflns_number_total 8417 #ActaC _reflns_number_observed ? #ActaC _reflns_observed_criterion refl_observed_if_I____>3.000_sigma(I___) _reflns_d_resolution_high ? _reflns_d_resolution_low ? loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 3.512 _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; B.W.Skelton, A.H.White University of Western Australia Department of Chemistry Nedlands Western Australia 6907 Australia ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone (61)-8-9380-3144 #ActaC _publ_contact_author_fax (61)-8-9380-1005 #ActaC _publ_contact_author_email bws@crystal.uwa.edu.au #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Odfice Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _jmurnal_coeditor_code ? _journal_coeditor_noteq ; ? ; _journal]techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_yeap ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? data_br342 _audit_creation_date 98-11-18 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common 'compound 10' #ActaC _chemical_formula_analytical C47_H32_O11_P2_S2_Ru5 #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural [Ru5(C2(COSMe)(C2HPh)(SMe)(PPh2)2(CO)10] _chemical_formula_sum C47_H32_O11_P2_S2_Ru5 #ActaC _chemical_formula_weight 1404.19 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection 'Bruker SMART software' #ActaC _computing_cell_refinement 'Bruker SAINT software' #ActaC _computing_data_reduction 'Bruker SAINT software' #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 13.5790(10) #ActaC _cell_length_b 13.8420(10) #ActaC _cell_length_c 15.7870(11) #ActaC _cell_angle_alpha 94.4470(10) #ActaC _cell_angle_beta 114.9240(10) #ActaC _cell_angle_gamma 97.9520(10) #ActaC _cell_volume 2634.4(3) #ActaC _cell_formula_units_Z 2 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8192 #ActaC _cell_measurement_theta_min 2 #ActaC _cell_measurement_theta_max 29 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting triclinic #ActaC _symmetry_space_group_name_H-M p_-1 #ActaC _symmetry_space_group_name_Hall -p_1 #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,-y,-z _exptl_crystal_description plate #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour dark #ActaC _exptl_crystal_size_max 0.38 #ActaC _exptl_crystal_size_mid 0.20 #ActaC _exptl_crystal_size_min 0.11 #ActaC _exptl_crystal_density_diffrn 1.77 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1368 #ActaC _exptl_absorpt_process_details 'Bruker SADABS' _exptl_absorpt_coefficient_mu 1.59 #ActaC _exptl_absorpt_correction_type 'multiscan' #ActaC _exptl_absorpt_correction_T_min 0.62 #ActaC _exptl_absorpt_correction_T_max 0.88 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type Mo-K\a #ActaC _diffrn_radiation_source 'sealed tube' #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'CCD area detector' #ActaC _diffrn_measurement_device 'Bruker SMART CCD diffractometer' #ActaC _diffrn_measurement_method 'omega scan' #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 29324 #ActaC _diffrn_reflns_av_R_equivalents 0.030 #ActaC _diffrn_reflns_av_sigmaI/netI .069 #ActaC _diffrn_reflns_limit_h_min -18 #ActaC _diffrn_reflns_limit_h_max 16 #ActaC _diffrn_reflns_limit_k_min -18 #ActaC _diffrn_reflns_limit_k_max 18 #ActaC _diffrn_reflns_limit_l_min 0 #ActaC _diffrn_reflns_limit_l_max 21 #ActaC _diffrn_reflns_theta_min 1.44 #ActaC _diffrn_reflns_theta_max 29.12 #ActaC _diffrn_reflns_reduction_process ? #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 94 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 64 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 22 .008 .006 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 4 .09 .095 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 S ? 0 4 .11 .124 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ru ? 0 10 -1.42 .836 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ru1 .42657(3) .05682(2) .79173(2) .03165(14) Uani ? ? Ru2 .32124(3) .16834(3) .64352(2) .03557(14) Uani ? ? Ru3 .52334(3) .29581(3) .68948(2) .03698(15) Uani ? ? Ru4 .64926(3) .39537(3) .88714(3) .03794(15) Uani ? ? Ru5 .62863(3) .18925(2) .84589(2) .03461(14) Uani ? ? C11 .4787(4) -.0221(3) .7266(3) .044(2) Uani ? ? O11 .5149(3) -.0767(3) .6948(2) .0609(17) Uani ? ? C12 .4245(4) -.0504(4) .8583(3) .046(2) Uani ? ? O12 .4226(3) -.1148(3) .8984(3) .071(2) Uani ? ? C21 .2452(4) .2380(4) .6944(3) .050(2) Uani ? ? O21 .1987(4) .2838(3) .7228(3) .089(2) Uani ? ? C22 .2199(4) .1821(4) .5204(3) .055(2) Uani ? ? O22 .1604(4) .1960(4) .4479(3) .092(2) Uani ? ? C31 .6566(4) .3459(4) .6818(4) .056(2) Uani ? ? O31 .7336(3) .3767(3) .6736(3) .086(2) Uani ? ? C32 .4394(5) .3500(4) .5808(4) .060(3) Uani ? ? O32 .3901(4) .3827(3) .5159(3) .084(2) Uani ? ? C41 .7251(4) .5149(4) .8799(4) .054(2) Uani ? ? O41 .7699(3) .5906(3) .8782(3) .080(2) Uani ? ? C42 .6812(4) .4485(4) 1.0097(3) .048(2) Uani ? ? O42 .6970(3) .4817(3) 1.0834(2) .068(2) Uani ? ? C51 .6858(4) .1278(4) .7727(3) .051(2) Uani ? ? O51 .7230(3) .0893(3) .7297(3) .075(2) Uani ? ? C52 .6600(4) .0954(3) .9311(3) .047(2) Uani ? ? O52 .6921(3) .0404(3) .9826(2) .0691(18) Uani ? ? S1 .43584(13) .30741(10) 1.00960(9) .0600(6) Uani ? ? C01 .3604(5) .2237(4) 1.0529(4) .075(3) Uani ? ? S2 .46139(10) .13302(8) .59470(8) .0438(5) Uani ? ? C02 .4196(5) .1375(4) .4693(4) .069(3) Uani ? ? P1 .24818(9) .02162(9) .67168(8) .0389(5) Uani ? ? C111 .1363(3) .0157(3) .7075(3) .0411(18) Uani ? ? C112 .0350(4) .0377(4) .6502(4) .063(3) Uani ? ? C113 -.0489(4) .0285(5) .6771(4) .074(3) Uani ? ? C114 -.0358(4) -.0029(4) .7610(4) .065(3) Uani ? ? C115 .0643(5) -.0229(4) .8185(4) .067(3) Uani ? ? C116 .1506(4) -.0129(4) .7928(3) .056(2) Uani ? ? C121 .2057(4) -.0906(3) .5861(3) .0440(19) Uani ? ? C122 .2607(5) -.1025(4) .5293(3) .058(2) Uani ? ? C123 .2312(5) -.1861(4) .4656(4) .073(3) Uani ? ? C124 .1448(6) -.2604(5) .4543(4) .085(3) Uani ? ? C125 .0915(6) -.2499(4) .5099(5) .082(3) Uani ? ? C126 .1206(4) -.1658(4) .5762(4) .061(2) Uani ? ? P2 .78944(9) .30259(8) .93127(9) .0411(5) Uani ? ? C211 .8652(4) .2966(3) 1.0569(3) .047(2) Uani ? ? C212 .9812(4) .3090(4) 1.1024(4) .069(3) Uani ? ? C213 1.0339(5) .3071(5) 1.1978(5) .092(4) Uani ? ? C214 .9755(6) .2895(5) 1.2500(5) .092(4) Uani ? ? C215 .8632(5) .2748(4) 1.2053(4) .073(3) Uani ? ? C216 .8074(4) .2782(4) 1.1100(4) .056(2) Uani ? ? C221 .8991(4) .3235(3) .8944(3) .050(2) Uani ? ? C222 .9454(5) .2462(4) .8769(5) .083(3) Uani ? ? C223 1.0300(5) .2623(5) .8487(6) .114(4) Uani ? ? C224 1.0705(5) .3529(5) .8406(6) .103(4) Uani ? ? C225 1.0271(5) .4317(5) .8583(5) .083(3) Uani ? ? C226 .9428(4) .4163(4) .8855(4) .062(3) Uani ? ? C1 .4683(3) .2102(3) .7728(3) .0326(16) Uani ? ? C2 .4768(3) .2775(3) .8530(3) .0308(15) Uani ? ? C3 .4704(3) .3795(3) .8394(3) .0381(18) Uani ? ? C4 .4927(3) .4096(3) .7662(3) .0378(18) Uani ? ? C401 .4650(4) .5058(3) .7336(3) .050(2) Uani ? ? C402 .5260(5) .5648(4) .6992(4) .065(3) Uani ? ? C403 .4950(6) .6510(4) .6661(5) .088(3) Uani ? ? C404 .4017(8) .6774(5) .6662(5) .101(4) Uani ? ? C405 .3391(7) .6197(5) .6981(5) .095(4) Uani ? ? C406 .3698(5) .5337(4) .7321(4) .068(3) Uani ? ? C5 .4373(3) .2307(3) .9165(3) .0383(18) Uani ? ? O5 .3990(2) .1420(2) .8989(2) .0399(13) Uani ? ? H01a .48286 .14068 .45813 .10400 Uiso ? ? H01b .36784 .07859 .43463 .10400 Uiso ? ? H01c .38378 .19320 .45099 .10400 Uiso ? ? H02a .35141 .25692 1.10392 .10900 Uiso ? ? H02b .28828 .19518 1.00387 .10900 Uiso ? ? H02c .39857 .17075 1.07540 .10900 Uiso ? ? H112 .02351 .05902 .58950 .08200 Uiso ? ? H114 -.09516 -.00857 .77889 .08200 Uiso ? ? H113 -.12010 .04296 .63563 .09200 Uiso ? ? H115 .07537 -.04412 .87902 .08500 Uiso ? ? H116 .22185 -.02658 .83550 .06900 Uiso ? ? H122 .32013 -.04965 .53573 .07200 Uiso ? ? H123 .27104 -.19527 .42732 .09000 Uiso ? ? H124 .12138 -.31873 .40830 .10800 Uiso ? ? H125 .03384 -.30406 .50536 .10100 Uiso ? ? H126 .07808 -.15920 .61199 .07500 Uiso ? ? H212 1.02327 .32005 1.06593 .09000 Uiso ? ? H213 1.11410 .31705 1.22901 .11500 Uiso ? ? H214 1.01362 .28984 1.31820 .11500 Uiso ? ? H215 .81947 .26065 1.24120 .09200 Uiso ? ? H216 .72716 .26651 1.08003 .07200 Uiso ? ? H222 .91778 .17912 .88371 .10700 Uiso ? ? H223 1.06290 .20777 .83750 .14200 Uiso ? ? H224 1.12821 .36510 .82012 .12500 Uiso ? ? H225 1.05595 .49796 .85313 .10300 Uiso ? ? H226 .91294 .47260 .89843 .07800 Uiso ? ? H3 .44253 .42395 .87479 .04700 Uiso ? ? H402 .59111 .54453 .69679 .08400 Uiso ? ? H403 .53810 .69240 .64256 .10800 Uiso ? ? H404 .37969 .73709 .64313 .12500 Uiso ? ? H405 .27115 .63930 .69676 .11800 Uiso ? ? H406 .32354 .49094 .75371 .08500 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ru1 .03595(18) .03102(18) .03247(17) .01114(14) .01706(14) .00913(13) Ru2 .0422(2) .0365(2) .03223(17) .01368(15) .01748(15) .01086(14) Ru3 .0491(2) .0339(2) .0399(2) .01305(15) .02828(17) .01155(15) Ru4 .0441(2) .03276(19) .0453(2) .01252(15) .02551(17) .00808(15) Ru5 .03599(18) .03202(18) .0410(2) .01054(14) .01986(16) .00942(14) C11 .051(3) .041(3) .045(3) .012(2) .025(2) .010(2) O11 .088(3) .050(2) .069(2) .028(2) .052(2) .0084(17) C12 .048(3) .049(3) .048(3) .018(2) .024(2) .015(2) O12 .086(3) .061(2) .090(3) .030(2) .050(2) .049(2) C21 .048(3) .052(3) .053(3) .013(2) .024(2) .010(2) O21 .084(3) .088(3) .115(4) .033(2) .061(3) -.003(3) C22 .056(3) .059(3) .046(3) .013(2) .016(2) .013(2) O22 .085(3) .119(4) .057(2) .028(3) .010(2) .042(3) C31 .063(3) .051(3) .063(3) .003(2) .040(3) .007(2) O31 .079(3) .101(3) .096(3) -.004(2) .064(3) .005(3) C32 .090(4) .046(3) .052(3) .017(3) .037(3) .013(2) O32 .118(4) .081(3) .058(2) .040(3) .030(2) .039(2) C41 .054(3) .050(3) .065(3) .012(2) .031(3) .012(3) O41 .073(3) .049(2) .125(4) .009(2) .048(3) .023(2) C42 .050(3) .047(3) .054(3) .015(2) .027(2) .006(2) O42 .080(3) .075(3) .055(2) .015(2) .036(2) -.002(2) C51 .050(3) .051(3) .058(3) .016(2) .028(3) .010(2) O51 .069(3) .091(3) .085(3) .033(2) .048(2) -.001(2) C52 .046(3) .042(3) .054(3) .011(2) .022(2) .008(2) O52 .077(3) .061(2) .061(2) .026(2) .014(2) .033(2) S1 .0983(11) .0463(7) .0597(8) .0197(7) .0555(8) .0101(6) C01 .107(5) .075(4) .092(4) .040(4) .080(4) .037(3) S2 .0601(7) .0410(6) .0420(6) .0154(5) .0312(6) .0088(5) C02 .099(4) .071(4) .048(3) .011(3) .045(3) .007(3) P1 .0416(6) .0395(6) .0344(6) .0104(5) .0140(5) .0095(5) C111 .036(2) .038(2) .044(2) .0041(18) .013(2) .006(2) C112 .052(3) .079(4) .055(3) .024(3) .016(3) .022(3) C113 .043(3) .083(4) .087(4) .025(3) .016(3) .017(4) C114 .048(3) .063(4) .090(4) .011(3) .036(3) .010(3) C115 .065(4) .086(4) .072(4) .022(3) .044(3) .028(3) C116 .041(3) .078(4) .053(3) .018(2) .022(2) .023(3) C121 .052(3) .039(3) .034(2) .013(2) .010(2) .0086(19) C122 .077(4) .050(3) .049(3) .016(3) .027(3) .008(2) C123 .103(5) .062(4) .053(3) .023(4) .035(3) .000(3) C124 .115(6) .057(4) .067(4) .012(4) .027(4) -.009(3) C125 .088(5) .048(3) .092(5) -.008(3) .032(4) -.008(3) C126 .068(4) .044(3) .067(3) .005(3) .029(3) .003(3) P2 .0380(6) .0352(6) .0546(7) .0086(5) .0238(6) .0076(5) C211 .043(3) .040(3) .054(3) .005(2) .017(2) .008(2) C212 .050(3) .066(4) .079(4) .003(3) .017(3) .024(3) C213 .054(4) .100(5) .094(5) .006(3) .004(4) .039(4) C214 .079(5) .094(5) .073(4) .009(4) .006(4) .028(4) C215 .088(5) .072(4) .063(4) .023(3) .031(3) .027(3) C216 .055(3) .051(3) .059(3) .014(2) .020(3) .011(2) C221 .045(3) .045(3) .065(3) .008(2) .031(2) -.005(2) C222 .064(4) .044(3) .153(6) .002(3) .064(4) -.017(4) C223 .077(4) .062(4) .215(9) -.011(3) .095(6) -.052(5) C224 .083(5) .091(5) .151(7) -.023(4) .090(5) -.051(5) C225 .084(4) .074(4) .108(5) -.008(3) .067(4) -.004(4) C226 .060(3) .053(3) .088(4) .008(3) .050(3) .003(3) C1 .044(2) .028(2) .032(2) .0100(17) .0202(18) .0082(16) C2 .044(2) .026(2) .032(2) .0170(17) .0210(18) .0093(16) C3 .044(2) .031(2) .049(2) .0131(18) .026(2) .0074(19) C4 .043(2) .033(2) .046(2) .0152(18) .024(2) .0123(19) C401 .075(3) .039(3) .044(3) .021(2) .029(3) .013(2) C402 .081(4) .051(3) .075(4) .017(3) .040(3) .027(3) C403 .120(6) .047(4) .096(5) .014(4) .043(4) .042(3) C404 .153(8) .059(4) .096(5) .053(5) .044(5) .038(4) C405 .126(6) .077(5) .110(5) .065(5) .060(5) .040(4) C406 .093(4) .064(4) .077(4) .047(3) .053(3) .032(3) C5 .038(2) .051(3) .034(2) .016(2) .0196(19) .011(2) O5 .0472(17) .0395(18) .0427(16) .0136(14) .0266(14) .0103(13) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls__F_____calc_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme calc #ActaC _refine_ls_hydrogen_treatment noref #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 9344 #ActaC _refine_ls_number_parameters 604 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .066 #ActaC _refine_ls_R_factor_obs .04 #ActaC _refine_ls_wR_factor_all .048 #ActaC _refine_ls_wR_factor_obs .045 #ActaC _refine_ls_goodness_of_fit_all 1.295 #ActaC _refine_ls_goodness_of_fit_obs 1.418 #ActaC _refine_ls_shift/esd_max .036 #ActaC _refine_ls_shift/esd_mean .002 #ActaC _refine_diff_density_min -.729 #ActaC _refine_diff_density_max 1.373 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ru1 Ru2 2.8729(5) . . ? Ru1 Ru5 2.8299(5) . . ? Ru1 C11 1.846(6) . . ? Ru1 C12 1.888(5) . . ? Ru1 P1 2.3147(10) . . ? Ru1 C1 2.197(4) . . ? Ru1 O5 2.177(3) . . ? Ru2 Ru3 2.8204(5) . . ? Ru2 C21 1.869(6) . . ? Ru2 C22 1.894(5) . . ? Ru2 S2 2.4270(16) . . ? Ru2 P1 2.2935(13) . . ? Ru2 C1 2.133(3) . . ? Ru3 Ru4 2.9571(5) . . ? Ru3 Ru5 2.9137(5) . . ? Ru3 C31 1.904(6) . . ? Ru3 C32 1.895(5) . . ? Ru3 S2 2.4323(11) . . ? Ru3 C1 2.125(5) . . ? Ru3 C4 2.106(5) . . ? Ru4 Ru5 2.8249(5) . . ? Ru4 C41 1.862(5) . . ? Ru4 C42 1.860(5) . . ? Ru4 P2 2.3357(13) . . ? Ru4 C2 2.486(4) . . ? Ru4 C3 2.191(5) . . ? Ru4 C4 2.226(4) . . ? Ru5 C51 1.856(6) . . ? Ru5 C52 1.903(5) . . ? Ru5 P2 2.3000(10) . . ? Ru5 C1 2.065(4) . . ? Ru5 C2 2.574(5) . . ? C11 O11 1.147(7) . . ? C12 O12 1.136(7) . . ? C21 O21 1.143(8) . . ? C22 O22 1.139(6) . . ? C31 O31 1.135(8) . . ? C32 O32 1.132(6) . . ? C41 O41 1.144(7) . . ? C42 O42 1.135(7) . . ? C51 O51 1.144(8) . . ? C52 O52 1.149(6) . . ? S1 C01 1.802(8) . . ? S1 C5 1.754(5) . . ? C01 H02a .957(7) . . ? C01 H02b .960(5) . . ? C01 H02c .960(6) . . ? S2 C02 1.825(6) . . ? C02 H01a .943(8) . . ? C02 H01b .952(5) . . ? C02 H01c .966(6) . . ? P1 C111 1.825(6) . . ? P1 C121 1.828(4) . . ? C111 C112 1.383(7) . . ? C111 C116 1.375(7) . . ? C112 C113 1.368(10) . . ? C112 H112 .980(6) . . ? C113 C114 1.374(10) . . ? C113 H113 .971(5) . . ? C114 C115 1.361(8) . . ? C114 H114 .957(7) . . ? C115 C116 1.386(10) . . ? C115 H115 .978(6) . . ? C116 H116 .973(5) . . ? C121 C122 1.401(9) . . ? C121 C126 1.391(7) . . ? C122 C123 1.364(8) . . ? C122 H122 .977(6) . . ? C123 C124 1.389(10) . . ? C123 H123 .978(8) . . ? C124 C125 1.364(13) . . ? C124 H124 .961(6) . . ? C125 C126 1.394(8) . . ? C125 H125 .982(7) . . ? C126 H126 .970(7) . . ? P2 C211 1.824(5) . . ? P2 C221 1.810(6) . . ? C211 C212 1.407(7) . . ? C211 C216 1.383(9) . . ? C212 C213 1.374(9) . . ? C212 H212 .973(7) . . ? C213 C214 1.376(13) . . ? C213 H213 .972(6) . . ? C214 C215 1.360(10) . . ? C214 H214 .978(6) . . ? C215 C216 1.379(8) . . ? C215 H215 .989(8) . . ? C216 H216 .971(5) . . ? C221 C222 1.380(9) . . ? C221 C226 1.382(8) . . ? C222 C223 1.392(13) . . ? C222 H222 .983(6) . . ? C223 C224 1.337(10) . . ? C223 H223 .969(8) . . ? C224 C225 1.373(11) . . ? C224 H224 .966(9) . . ? C225 C226 1.378(11) . . ? C225 H225 .970(7) . . ? C226 H226 .973(6) . . ? C1 C2 1.466(6) . . ? C2 C3 1.454(6) . . ? C2 C5 1.473(7) . . ? C3 C4 1.391(7) . . ? C3 H3 1.011(5) . . ? C4 C401 1.503(7) . . ? C401 C402 1.381(9) . . ? C401 C406 1.391(10) . . ? C402 C403 1.387(9) . . ? C402 H402 .979(7) . . ? C403 C404 1.367(14) . . ? C403 H403 .965(9) . . ? C404 C405 1.359(13) . . ? C404 H404 .964(7) . . ? C405 C406 1.388(10) . . ? C405 H405 .989(9) . . ? C406 H406 .985(7) . . ? C5 O5 1.226(5) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ru1 Ru3 4.0853(6) . . ? Ru1 Ru4 4.9517(5) . . ? Ru1 O11 2.987(4) . . ? Ru1 O12 3.024(4) . . ? Ru1 C21 3.719(5) . . ? Ru1 C51 3.664(6) . . ? Ru1 C52 2.940(4) . . ? Ru1 O52 3.648(3) . . ? Ru1 S1 4.6414(16) . . ? Ru1 S2 3.5528(15) . . ? Ru1 C111 3.531(4) . . ? Ru1 C116 3.746(6) . . ? Ru1 C121 3.574(3) . . ? Ru1 C122 4.056(5) . . ? Ru1 C2 3.023(4) . . ? Ru1 C5 2.936(5) . . ? Ru1 H116 3.2237(4) . . ? Ru1 H122 3.7627(4) . . ? Ru2 Ru4 4.9317(5) . . ? Ru2 Ru5 3.9996(5) . . ? Ru2 C11 3.602(5) . . ? Ru2 O21 3.011(6) . . ? Ru2 O22 3.031(4) . . ? Ru2 C32 3.238(6) . . ? Ru2 O32 3.935(5) . . ? Ru2 C02 3.550(7) . . ? Ru2 C111 3.576(5) . . ? Ru2 C121 3.588(4) . . ? Ru2 C122 3.852(5) . . ? Ru2 C2 3.184(3) . . ? Ru2 C3 3.727(4) . . ? Ru2 C4 3.657(4) . . ? Ru2 C5 3.889(4) . . ? Ru2 O5 3.775(3) . . ? Ru2 H01b 3.7630(5) . . ? Ru2 H01c 3.5122(5) . . ? Ru2 H122 3.3422(4) . . ? Ru3 C21 3.786(6) . . ? Ru3 C22 3.855(4) . . ? Ru3 O31 3.038(5) . . ? Ru3 O32 3.027(4) . . ? Ru3 C41 3.884(4) . . ? Ru3 C51 3.384(5) . . ? Ru3 C02 3.565(5) . . ? Ru3 P2 3.9826(11) . . ? Ru3 C2 2.926(5) . . ? Ru3 C3 2.950(5) . . ? Ru3 C401 3.216(5) . . ? Ru3 C402 3.710(6) . . ? Ru3 H01c 3.4924(4) . . ? Ru3 H402 3.4183(4) . . ? Ru4 C31 3.308(6) . . ? Ru4 O31 3.993(5) . . ? Ru4 O41 3.005(4) . . ? Ru4 O42 2.994(4) . . ? Ru4 S1 4.211(2) . . ? Ru4 S1 4.7730(16) . 2_667 ? Ru4 C211 3.564(4) . . ? Ru4 C216 3.886(5) . . ? Ru4 C221 3.625(6) . . ? Ru4 C226 3.968(7) . . ? Ru4 C1 3.109(3) . . ? Ru4 C401 3.315(5) . . ? Ru4 C402 3.884(6) . . ? Ru4 C5 3.629(5) . . ? Ru4 H216 3.4962(4) . . ? Ru4 H226 3.5168(5) . . ? Ru4 H3 2.8165(5) . . ? Ru4 H402 3.6510(4) . . ? Ru5 C11 3.243(4) . . ? Ru5 O11 3.948(3) . . ? Ru5 C12 4.092(5) . . ? Ru5 C31 3.610(6) . . ? Ru5 C42 4.047(5) . . ? Ru5 O51 3.000(5) . . ? Ru5 O52 3.043(4) . . ? Ru5 S1 4.737(2) . . ? Ru5 S2 3.5959(11) . . ? Ru5 C211 3.537(4) . . ? Ru5 C216 3.826(5) . . ? Ru5 C221 3.612(5) . . ? Ru5 C222 4.074(7) . . ? Ru5 C3 3.604(5) . . ? Ru5 C4 3.806(4) . . ? Ru5 C5 3.329(5) . . ? Ru5 O5 3.545(4) . . ? Ru5 H216 3.3794(4) . . ? Ru5 H222 3.7392(5) . . ? C11 C12 2.521(8) . . ? C11 S2 3.070(5) . . ? C11 P1 3.039(5) . . ? O11 S2 3.433(4) . . ? O11 H01a 2.520(4) . 2_656 ? C12 O5 2.794(6) . . ? C12 H116 2.692(5) . . ? O12 S1 3.546(4) . 2_657 ? O12 H02c 2.527(5) . 2_657 ? C21 C22 2.658(8) . . ? C21 P1 2.996(5) . . ? C21 C1 2.845(7) . . ? O21 H224 2.411(6) . 1_455 ? C22 S2 3.176(6) . . ? C31 C32 2.710(8) . . ? C31 S2 3.427(5) . . ? C32 S2 3.075(6) . . ? C32 C4 2.729(7) . . ? C32 C401 2.977(8) . . ? C32 H01c 2.653(5) . . ? O32 S2 3.873(5) . . ? C41 C42 2.563(9) . . ? C41 C4 2.975(6) . . ? C41 H226 2.597(6) . . ? O41 H212 2.642(4) . 2_767 ? O41 H226 2.642(4) . . ? C42 S1 3.621(6) . . ? C42 S1 3.907(5) . 2_667 ? C42 C3 2.949(5) . . ? O42 S1 3.717(4) . 2_667 ? O42 S1 3.671(4) . . ? C51 C52 2.729(8) . . ? C51 S2 3.172(4) . . ? C51 P2 3.041(5) . . ? O51 S2 3.456(4) . . ? O52 H116 2.640(4) . 2_657 ? S1 C2 2.767(5) . . ? S1 C3 3.128(5) . . ? S1 O5 2.621(3) . . ? S1 H02a 2.3234(19) . . ? S1 H02b 2.3239(16) . . ? S1 H02c 2.3230(15) . . ? S1 H3 2.7919(16) . . ? C01 C5 2.764(10) . . ? C01 O5 2.878(8) . . ? S2 P1 3.776(2) . . ? S2 C122 3.711(5) . . ? S2 C1 2.887(5) . . ? S2 H01a 2.3025(14) . . ? S2 H01b 2.3025(11) . . ? S2 H01c 2.3393(12) . . ? S2 H122 2.7798(11) . . ? P1 C112 2.812(6) . . ? P1 C116 2.783(6) . . ? P1 C122 2.800(6) . . ? P1 C126 2.820(5) . . ? C111 C113 2.389(8) . . ? C111 C114 2.787(9) . . ? C111 C115 2.399(9) . . ? C111 C121 2.863(8) . . ? C111 H112 2.049(4) . . ? C111 H116 2.041(4) . . ? C111 H126 2.581(4) . . ? C112 C114 2.391(10) . . ? C112 C115 2.733(9) . . ? C112 C116 2.365(7) . . ? C112 H113 2.032(6) . . ? C113 C115 2.348(8) . . ? C113 C116 2.725(7) . . ? C113 H112 2.044(8) . . ? C113 H114 2.032(8) . . ? C114 C116 2.389(8) . . ? C114 H113 2.029(6) . . ? C114 H115 2.027(6) . . ? C115 H114 2.029(6) . . ? C115 H116 2.049(7) . . ? C116 H115 2.055(6) . . ? C121 C123 2.403(9) . . ? C121 C124 2.791(7) . . ? C121 C125 2.405(7) . . ? C121 H122 2.057(6) . . ? C121 H126 2.068(5) . . ? C122 C124 2.394(7) . . ? C122 C125 2.746(9) . . ? C122 C126 2.401(10) . . ? C122 H123 2.044(6) . . ? C123 C125 2.370(11) . . ? C123 C126 2.764(11) . . ? C123 H122 2.041(5) . . ? C123 H124 2.065(6) . . ? C124 C126 2.407(10) . . ? C124 H123 2.044(9) . . ? C124 H125 2.033(9) . . ? C125 H124 2.015(8) . . ? C125 H126 2.051(8) . . ? C126 H125 2.058(5) . . ? P2 C212 2.838(5) . . ? P2 C216 2.779(6) . . ? P2 C222 2.779(8) . . ? P2 C226 2.806(7) . . ? C211 C213 2.405(7) . . ? C211 C214 2.790(8) . . ? C211 C215 2.397(9) . . ? C211 C221 2.833(8) . . ? C211 H212 2.068(5) . . ? C211 H216 2.050(6) . . ? C212 C214 2.399(11) . . ? C212 C215 2.746(11) . . ? C212 C216 2.394(9) . . ? C212 H213 2.034(5) . . ? C213 C215 2.354(11) . . ? C213 C216 2.742(8) . . ? C213 H212 2.050(8) . . ? C213 H214 2.058(9) . . ? C214 C216 2.390(7) . . ? C214 H213 2.036(9) . . ? C214 H215 2.044(8) . . ? C215 H214 2.037(5) . . ? C215 H216 2.041(5) . . ? C216 H215 2.045(6) . . ? C221 C223 2.408(11) . . ? C221 C224 2.785(11) . . ? C221 C225 2.416(10) . . ? C221 H212 2.524(5) . . ? C221 H222 2.051(5) . . ? C221 H226 2.040(5) . . ? C222 C224 2.377(11) . . ? C222 C225 2.741(9) . . ? C222 C226 2.355(8) . . ? C222 H223 2.057(8) . . ? C223 C225 2.346(10) . . ? C223 C226 2.715(10) . . ? C223 H222 2.067(9) . . ? C223 H224 2.023(8) . . ? C224 C226 2.374(11) . . ? C224 H223 1.993(7) . . ? C224 H225 2.047(8) . . ? C225 H224 2.015(8) . . ? C225 H226 2.034(9) . . ? C226 H225 2.042(6) . . ? C1 C3 2.485(6) . . ? C1 C4 2.749(6) . . ? C1 C5 2.479(7) . . ? C1 O5 2.714(6) . . ? C2 C4 2.408(6) . . ? C2 O5 2.337(5) . . ? C2 H3 2.176(4) . . ? C3 C401 2.497(7) . . ? C3 C406 2.951(7) . . ? C3 C5 2.554(7) . . ? C3 H406 2.662(4) . . ? C4 C402 2.535(8) . . ? C4 C406 2.491(8) . . ? C4 H3 2.100(5) . . ? C4 H406 2.636(5) . . ? C401 C403 2.412(9) . . ? C401 C404 2.775(9) . . ? C401 C405 2.409(10) . . ? C401 H3 2.686(6) . . ? C401 H402 2.047(6) . . ? C401 H406 2.061(6) . . ? C402 C404 2.378(11) . . ? C402 C405 2.741(12) . . ? C402 C406 2.379(11) . . ? C402 H403 2.058(6) . . ? C403 C405 2.368(14) . . ? C403 C406 2.757(11) . . ? C403 H402 2.054(7) . . ? C403 H404 2.027(8) . . ? C404 C406 2.384(10) . . ? C404 H403 2.025(11) . . ? C404 H405 2.038(11) . . ? C405 H404 2.018(8) . . ? C405 H406 2.071(8) . . ? C406 H405 2.069(6) . . ? H01a H01b 1.55128(10) . . ? H01a H01c 1.58330(9) . . ? H01b H01c 1.55713(11) . . ? H02a H02b 1.55138(9) . . ? H02a H02c 1.55132(8) . . ? H02b H02c 1.55125(8) . . ? H112 H113 2.34194(14) . . ? H114 H113 2.32593(15) . . ? H114 H115 2.33534(13) . . ? H115 H116 2.35188(14) . . ? H122 H123 2.35969(13) . . ? H123 H124 2.36343(13) . . ? H124 H125 2.31427(12) . . ? H125 H126 2.34653(13) . . ? H212 H213 2.34641(16) . . ? H213 H214 2.35485(12) . . ? H214 H215 2.34934(17) . . ? H215 H216 2.32890(15) . . ? H215 H405 2.38083(10) . 2_667 ? H222 H223 2.36917(14) . . ? H223 H224 2.31685(14) . . ? H224 H225 2.32338(12) . . ? H225 H226 2.32950(14) . . ? H3 H406 2.28268(10) . . ? H402 H403 2.36655(14) . . ? H403 H404 2.32237(15) . . ? H404 H405 2.32354(10) . . ? H405 H406 2.38394(14) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC Ru2 Ru1 Ru5 89.066(15) . . . ? Ru2 Ru1 C11 97.13(14) . . . ? Ru2 Ru1 C12 151.98(12) . . . ? Ru2 Ru1 P1 51.10(3) . . . ? Ru2 Ru1 C1 47.49(8) . . . ? Ru2 Ru1 O5 95.76(8) . . . ? Ru5 Ru1 C11 85.07(14) . . . ? Ru5 Ru1 C12 118.93(12) . . . ? Ru5 Ru1 P1 139.69(4) . . . ? Ru5 Ru1 C1 46.42(10) . . . ? Ru5 Ru1 O5 89.17(8) . . . ? C11 Ru1 C12 84.9(2) . . . ? C11 Ru1 P1 93.17(12) . . . ? C11 Ru1 C1 108.0(2) . . . ? C11 Ru1 O5 165.79(15) . . . ? C12 Ru1 P1 100.93(12) . . . ? C12 Ru1 C1 157.05(15) . . . ? C12 Ru1 O5 86.52(19) . . . ? P1 Ru1 C1 97.27(9) . . . ? P1 Ru1 O5 99.59(8) . . . ? C1 Ru1 O5 76.70(15) . . . ? Ru1 Ru2 Ru3 91.702(14) . . . ? Ru1 Ru2 C21 101.18(16) . . . ? Ru1 Ru2 C22 153.84(16) . . . ? Ru1 Ru2 S2 83.74(3) . . . ? Ru1 Ru2 P1 51.77(3) . . . ? Ru1 Ru2 C1 49.40(11) . . . ? Ru3 Ru2 C21 105.86(14) . . . ? Ru3 Ru2 C22 108.12(18) . . . ? Ru3 Ru2 S2 54.61(3) . . . ? Ru3 Ru2 P1 142.44(3) . . . ? Ru3 Ru2 C1 48.40(12) . . . ? C21 Ru2 C22 89.9(2) . . . ? C21 Ru2 S2 160.26(15) . . . ? C21 Ru2 P1 91.49(17) . . . ? C21 Ru2 C1 90.36(18) . . . ? C22 Ru2 S2 93.8(2) . . . ? C22 Ru2 P1 104.89(16) . . . ? C22 Ru2 C1 155.3(2) . . . ? S2 Ru2 P1 106.21(5) . . . ? S2 Ru2 C1 78.27(14) . . . ? P1 Ru2 C1 99.77(12) . . . ? Ru2 Ru3 Ru4 117.19(2) . . . ? Ru2 Ru3 Ru5 88.438(15) . . . ? Ru2 Ru3 C31 157.56(16) . . . ? Ru2 Ru3 C32 84.30(18) . . . ? Ru2 Ru3 S2 54.43(4) . . . ? Ru2 Ru3 C1 48.65(9) . . . ? Ru2 Ru3 C4 94.75(12) . . . ? Ru4 Ru3 Ru5 57.520(13) . . . ? Ru4 Ru3 C31 82.72(15) . . . ? Ru4 Ru3 C32 128.52(16) . . . ? Ru4 Ru3 S2 141.52(3) . . . ? Ru4 Ru3 C1 73.39(9) . . . ? Ru4 Ru3 C4 48.68(10) . . . ? Ru5 Ru3 C31 94.76(15) . . . ? Ru5 Ru3 C32 172.30(15) . . . ? Ru5 Ru3 S2 84.03(3) . . . ? Ru5 Ru3 C1 45.09(11) . . . ? Ru5 Ru3 C4 97.33(12) . . . ? C31 Ru3 C32 91.0(3) . . . ? C31 Ru3 S2 103.75(16) . . . ? C31 Ru3 C1 139.78(19) . . . ? C31 Ru3 C4 106.8(2) . . . ? C32 Ru3 S2 89.66(15) . . . ? C32 Ru3 C1 129.2(2) . . . ? C32 Ru3 C4 85.8(2) . . . ? S2 Ru3 C1 78.31(11) . . . ? S2 Ru3 C4 149.17(12) . . . ? C1 Ru3 C4 81.07(18) . . . ? Ru3 Ru4 Ru5 60.469(12) . . . ? Ru3 Ru4 C41 105.11(16) . . . ? Ru3 Ru4 C42 160.64(16) . . . ? Ru3 Ru4 P2 96.91(3) . . . ? Ru3 Ru4 C2 64.36(10) . . . ? Ru3 Ru4 C3 68.05(12) . . . ? Ru3 Ru4 C4 45.26(12) . . . ? Ru5 Ru4 C41 141.8(2) . . . ? Ru5 Ru4 C42 118.04(16) . . . ? Ru5 Ru4 P2 51.88(3) . . . ? Ru5 Ru4 C2 57.55(10) . . . ? Ru5 Ru4 C3 90.95(11) . . . ? Ru5 Ru4 C4 97.09(10) . . . ? C41 Ru4 C42 87.1(2) . . . ? C41 Ru4 P2 100.71(18) . . . ? C41 Ru4 C2 152.48(18) . . . ? C41 Ru4 C3 117.5(2) . . . ? C41 Ru4 C4 92.95(18) . . . ? C42 Ru4 P2 95.48(16) . . . ? C42 Ru4 C2 97.94(19) . . . ? C42 Ru4 C3 93.1(2) . . . ? C42 Ru4 C4 120.5(2) . . . ? P2 Ru4 C2 105.67(10) . . . ? P2 Ru4 C3 141.16(11) . . . ? P2 Ru4 C4 142.13(12) . . . ? C2 Ru4 C3 35.52(15) . . . ? C2 Ru4 C4 61.17(15) . . . ? C3 Ru4 C4 36.70(19) . . . ? Ru1 Ru5 Ru3 90.666(14) . . . ? Ru1 Ru5 Ru4 122.25(2) . . . ? Ru1 Ru5 C51 100.81(14) . . . ? Ru1 Ru5 C52 73.91(13) . . . ? Ru1 Ru5 P2 163.16(4) . . . ? Ru1 Ru5 C1 50.43(11) . . . ? Ru1 Ru5 C2 67.84(8) . . . ? Ru3 Ru5 Ru4 62.011(12) . . . ? Ru3 Ru5 C51 87.42(16) . . . ? Ru3 Ru5 C52 164.40(12) . . . ? Ru3 Ru5 P2 98.94(3) . . . ? Ru3 Ru5 C1 46.80(13) . . . ? Ru3 Ru5 C2 64.10(9) . . . ? Ru4 Ru5 C51 125.07(16) . . . ? Ru4 Ru5 C52 128.37(14) . . . ? Ru4 Ru5 P2 53.03(3) . . . ? Ru4 Ru5 C1 77.24(10) . . . ? Ru4 Ru5 C2 54.59(8) . . . ? C51 Ru5 C52 93.1(2) . . . ? C51 Ru5 P2 93.45(14) . . . ? C51 Ru5 C1 115.03(18) . . . ? C51 Ru5 C2 148.31(16) . . . ? C52 Ru5 P2 96.60(12) . . . ? C52 Ru5 C1 120.1(2) . . . ? C52 Ru5 C2 110.6(2) . . . ? P2 Ru5 C1 130.12(11) . . . ? P2 Ru5 C2 103.97(8) . . . ? C1 Ru5 C2 34.71(13) . . . ? Ru1 C11 O11 172.2(4) . . . ? Ru1 C12 O12 179.5(6) . . . ? Ru2 C21 O21 176.8(5) . . . ? Ru2 C22 O22 176.1(5) . . . ? Ru3 C31 O31 177.2(4) . . . ? Ru3 C32 O32 179.4(6) . . . ? Ru4 C41 O41 176.7(6) . . . ? Ru4 C42 O42 177.6(5) . . . ? Ru5 C51 O51 178.2(4) . . . ? Ru5 C52 O52 171.1(5) . . . ? C01 S1 C5 102.0(3) . . . ? S1 C01 H02a 111.0(4) . . . ? S1 C01 H02b 110.9(5) . . . ? S1 C01 H02c 110.8(6) . . . ? H02a C01 H02b 108.1(8) . . . ? H02a C01 H02c 108.1(6) . . . ? H02b C01 H02c 107.8(5) . . . ? Ru2 S2 Ru3 70.96(4) . . . ? Ru2 S2 C02 112.5(2) . . . ? Ru3 S2 C02 112.98(19) . . . ? S2 C02 H01a 108.3(4) . . . ? S2 C02 H01b 107.9(5) . . . ? S2 C02 H01c 110.1(5) . . . ? H01a C02 H01b 109.9(6) . . . ? H01a C02 H01c 112.0(6) . . . ? H01b C02 H01c 108.5(5) . . . ? Ru1 P1 Ru2 77.13(4) . . . ? Ru1 P1 C111 116.59(13) . . . ? Ru1 P1 C121 118.76(16) . . . ? Ru2 P1 C111 120.11(15) . . . ? Ru2 P1 C121 120.60(18) . . . ? C111 P1 C121 103.2(2) . . . ? P1 C111 C112 121.8(4) . . . ? P1 C111 C116 120.1(3) . . . ? C112 C111 C116 118.0(5) . . . ? C111 C112 C113 120.5(5) . . . ? C111 C112 H112 119.3(6) . . . ? C113 C112 H112 120.2(5) . . . ? C112 C113 C114 121.4(5) . . . ? C112 C113 H113 119.7(7) . . . ? C114 C113 H113 118.9(7) . . . ? C113 C114 C115 118.4(7) . . . ? C113 C114 H114 120.4(5) . . . ? C115 C114 H114 121.3(7) . . . ? C114 C115 C116 120.9(6) . . . ? C114 C115 H115 119.3(7) . . . ? C116 C115 H115 119.8(5) . . . ? C111 C116 C115 120.7(4) . . . ? C111 C116 H116 119.8(6) . . . ? C115 C116 H116 119.6(6) . . . ? P1 C121 C122 119.7(3) . . . ? P1 C121 C126 121.7(5) . . . ? C122 C121 C126 118.6(4) . . . ? C121 C122 C123 120.7(5) . . . ? C121 C122 H122 118.8(5) . . . ? C123 C122 H122 120.5(7) . . . ? C122 C123 C124 120.8(7) . . . ? C122 C123 H123 120.7(6) . . . ? C124 C123 H123 118.4(6) . . . ? C123 C124 C125 118.8(6) . . . ? C123 C124 H124 121.9(9) . . . ? C125 C124 H124 119.2(7) . . . ? C124 C125 C126 121.6(6) . . . ? C124 C125 H125 119.3(6) . . . ? C126 C125 H125 119.0(8) . . . ? C121 C126 C125 119.4(6) . . . ? C121 C126 H126 121.3(5) . . . ? C125 C126 H126 119.2(6) . . . ? Ru4 P2 Ru5 75.08(4) . . . ? Ru4 P2 C211 117.39(19) . . . ? Ru4 P2 C221 121.40(17) . . . ? Ru5 P2 C211 117.66(16) . . . ? Ru5 P2 C221 122.56(15) . . . ? C211 P2 C221 102.4(2) . . . ? P2 C211 C212 122.4(5) . . . ? P2 C211 C216 119.5(3) . . . ? C212 C211 C216 118.2(5) . . . ? C211 C212 C213 119.7(7) . . . ? C211 C212 H212 119.5(5) . . . ? C213 C212 H212 120.8(6) . . . ? C212 C213 C214 121.5(6) . . . ? C212 C213 H213 119.2(8) . . . ? C214 C213 H213 119.3(7) . . . ? C213 C214 C215 118.7(6) . . . ? C213 C214 H214 121.0(7) . . . ? C215 C214 H214 120.3(8) . . . ? C214 C215 C216 121.5(7) . . . ? C214 C215 H215 120.0(6) . . . ? C216 C215 H215 118.5(6) . . . ? C211 C216 C215 120.4(5) . . . ? C211 C216 H216 120.1(5) . . . ? C215 C216 H216 119.5(7) . . . ? P2 C221 C222 120.6(4) . . . ? P2 C221 C226 122.5(5) . . . ? C222 C221 C226 116.9(6) . . . ? C221 C222 C223 120.5(6) . . . ? C221 C222 H222 119.5(8) . . . ? C223 C222 H222 119.9(7) . . . ? C222 C223 C224 121.1(7) . . . ? C222 C223 H223 120.1(7) . . . ? C224 C223 H223 118.7(9) . . . ? C223 C224 C225 119.9(8) . . . ? C223 C224 H224 122.1(8) . . . ? C225 C224 H224 118.0(7) . . . ? C224 C225 C226 119.3(6) . . . ? C224 C225 H225 120.9(8) . . . ? C226 C225 H225 119.8(7) . . . ? C221 C226 C225 122.1(6) . . . ? C221 C226 H226 119.1(7) . . . ? C225 C226 H226 118.8(6) . . . ? Ru1 C1 Ru2 83.11(12) . . . ? Ru1 C1 Ru3 141.9(2) . . . ? Ru1 C1 Ru5 83.15(14) . . . ? Ru1 C1 C2 109.6(3) . . . ? Ru2 C1 Ru3 82.96(14) . . . ? Ru2 C1 Ru5 144.6(2) . . . ? Ru2 C1 C2 123.3(3) . . . ? Ru3 C1 Ru5 88.11(18) . . . ? Ru3 C1 C2 107.7(3) . . . ? Ru5 C1 C2 92.0(2) . . . ? Ru4 C2 Ru5 67.85(12) . . . ? Ru4 C2 C1 100.6(3) . . . ? Ru4 C2 C3 61.1(2) . . . ? Ru4 C2 C5 131.2(2) . . . ? Ru5 C2 C1 53.3(2) . . . ? Ru5 C2 C3 124.6(3) . . . ? Ru5 C2 C5 107.5(3) . . . ? C1 C2 C3 116.6(4) . . . ? C1 C2 C5 115.0(3) . . . ? C3 C2 C5 121.5(4) . . . ? Ru4 C3 C2 83.4(3) . . . ? Ru4 C3 C4 73.0(3) . . . ? Ru4 C3 H3 118.4(2) . . . ? C2 C3 C4 115.6(4) . . . ? C2 C3 H3 122.9(5) . . . ? C4 C3 H3 121.1(4) . . . ? Ru3 C4 Ru4 86.05(17) . . . ? Ru3 C4 C3 113.5(3) . . . ? Ru3 C4 C401 125.2(4) . . . ? Ru4 C4 C3 70.3(2) . . . ? Ru4 C4 C401 124.3(3) . . . ? C3 C4 C401 119.2(5) . . . ? C4 C401 C402 123.0(5) . . . ? C4 C401 C406 118.7(5) . . . ? C402 C401 C406 118.2(5) . . . ? C401 C402 C403 121.2(7) . . . ? C401 C402 H402 119.3(5) . . . ? C403 C402 H402 119.5(7) . . . ? C402 C403 C404 119.5(8) . . . ? C402 C403 H403 121.0(8) . . . ? C404 C403 H403 119.6(7) . . . ? C403 C404 C405 120.6(7) . . . ? C403 C404 H404 119.8(9) . . . ? C405 C404 H404 119.6(10) . . . ? C404 C405 C406 120.4(8) . . . ? C404 C405 H405 119.6(8) . . . ? C406 C405 H405 120.0(8) . . . ? C401 C406 C405 120.1(7) . . . ? C401 C406 H406 119.3(6) . . . ? C405 C406 H406 120.5(7) . . . ? S1 C5 C2 117.8(3) . . . ? S1 C5 O5 122.2(4) . . . ? C2 C5 O5 119.7(4) . . . ? Ru1 O5 C5 116.5(3) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 18 _reflns_limit_k_min -18 _reflns_limit_k_max 18 _reflns_limit_l_min -21 _reflns_limit_l_max 18 _reflns_number_total .128290+05 #ActaC _reflns_number_observed 9344 #ActaC _reflns_observed_criterion refl_observed_if_F____>4.000_sigma(F___) _reflns_d_resolution_high .73 _reflns_d_resolution_low 14.112 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 7.0691 _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; B.W.Skelton, A.H.White University of Western Australia Department of Chemistry Nedlands Western Australia 6907 Australia ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone (61)-8-9380-3144 #ActaC _publ_contact_author_fax (61)-8-9380-1005 #ActaC _publ_contact_author_email bws@crystal.uwa.edu.au #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? data_br284 _audit_creation_date 98-11-19 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common 'compound 7' #ActaC _chemical_formula_analytical C43_H36_O10_P2_Ru5_S2_Si #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural [Ru5(CO)10(SMe)2(PPh2)2(C2CHCSiMe3)] #ActaC _chemical_formula_sum C43_H36_O10_P2_Ru5_S2_Si #ActaC _chemical_formula_weight 1372.27 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection 'Enraf-Nonius software' #ActaC _computing_cell_refinement 'Enraf-Nonius software' #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF_ABSORB #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 18.465(5) #ActaC _cell_length_b 14.009(10) #ActaC _cell_length_c 20.797(11) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 116.03(3) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 4834(5) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 6 #ActaC _cell_measurement_theta_min 11.0 #ActaC _cell_measurement_theta_max 18.7 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M ? #ActaC _symmetry_space_group_name_Hall -P_-2ybc #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z +x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z _exptl_crystal_description plate #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour dark #ActaC _exptl_crystal_size_max 0.21 #ActaC _exptl_crystal_size_mid 0.20 #ActaC _exptl_crystal_size_min 0.08 #ActaC _exptl_crystal_density_diffrn 1.902 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 2776 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 1.59 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.75 #ActaC _exptl_absorpt_correction_T_max 0.89 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type Mo-K\a #ActaC _diffrn_radiation_source 'sealed tube' #ActaC _diffrn_radiation_monochromator graphite_equatorial #ActaC _diffrn_radiation_detector 'single counter' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 6 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600 #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 15 0 0 -15 0 0 0 10 0 0 -10 0 0 0 10 0 0 -10 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 8089 #ActaC _diffrn_reflns_av_R_equivalents 0 #ActaC _diffrn_reflns_av_sigmaI/netI 0 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 21 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 16 #ActaC _diffrn_reflns_limit_l_min -24 #ActaC _diffrn_reflns_limit_l_max 22 #ActaC _diffrn_reflns_theta_min 1.23 #ActaC _diffrn_reflns_theta_max 24.97 #ActaC _diffrn_reflns_reduction_process ? #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 164 .002 .002 International_Tables_Vol_IV_Table_2.2B O ? 0 40 .008 .006 International_Tables_Vol_IV_Table_2.2B H ? 0 288 0 0 International_Tables_Vol_IV_Table_2.2B RU ? 0 20 -1.42 .836 International_Tables_Vol_IV_Table_2.2B P ? 0 8 .09 .095 International_Tables_Vol_IV_Table_2.2B N ? 0 0 .004 .003 International_Tables_Vol_IV_Table_2.2B CL ? 0 0 .132 .159 International_Tables_Vol_IV_Table_2.2B SI ? 0 4 .072 .071 International_Tables_Vol_IV_Table_2.2B S ? 0 8 .11 .124 International_Tables_Vol_IV_Table_2.2B loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ru1 .13018(6) .70431(7) .42114(6) .0419(5) Uani ? ? Ru2 .27757(6) .82467(7) .45028(6) .0420(5) Uani ? ? Ru3 .39764(6) .70562(7) .54739(6) .0419(5) Uani ? ? Ru4 .31922(6) .53120(6) .50806(6) .0406(5) Uani ? ? Ru5 .14196(6) .50536(7) .45865(6) .0443(6) Uani ? ? C11 .0422(8) .6854(9) .4390(7) .053(7) Uani ? ? O11 -.0132(6) .6818(7) .4523(7) .097(8) Uani ? ? C12 .0665(9) .7712(9) .3344(10) .071(9) Uani ? ? O12 .0264(7) .8085(8) .2832(6) .103(8) Uani ? ? C21 .3284(8) .9392(10) .4885(9) .069(9) Uani ? ? O21 .3611(7) 1.0083(7) .5164(7) .101(8) Uani ? ? C22 .2224(9) .8812(10) .3609(8) .058(8) Uani ? ? O22 .1910(7) .9171(8) .3057(6) .090(7) Uani ? ? C31 .4374(9) .8111(10) .6045(8) .064(9) Uani ? ? O31 .4621(9) .8766(8) .6405(7) .119(9) Uani ? ? C32 .5031(8) .6644(9) .5809(7) .055(8) Uani ? ? O32 .5697(6) .6399(8) .5996(7) .098(8) Uani ? ? C41 .4195(9) .4639(9) .5485(8) .060(8) Uani ? ? O41 .4762(6) .4243(8) .5705(6) .096(8) Uani ? ? C42 .3161(9) .5185(9) .4169(8) .056(8) Uani ? ? O42 .3177(6) .5154(7) .3629(6) .072(6) Uani ? ? C51 .1338(9) .4883(9) .5452(9) .058(8) Uani ? ? O51 .1207(7) .4830(7) .5915(7) .088(8) Uani ? ? C52 .0544(8) .4247(9) .4118(8) .059(8) Uani ? ? O52 .0025(6) .3700(7) .3866(6) .088(7) Uani ? ? S1 .1302(2) .5684(2) .3487(2) .059(2) Uani ? ? C01 .0293(11) .5490(11) .2810(9) .098(11) Uani ? ? S2 .3888(2) .7595(2) .4332(2) .054(2) Uani ? ? C02 .4640(9) .8518(10) .4466(10) .085(11) Uani ? ? P1 .1745(2) .8434(2) .4849(2) .0424(17) Uani ? ? C111 .1989(8) .8427(8) .5795(7) .047(7) Uani ? ? C112 .2489(9) .9108(9) .6258(9) .066(9) Uani ? ? C113 .2693(10) .9084(11) .6981(10) .083(11) Uani ? ? C114 .2401(10) .8359(12) .7247(9) .077(10) Uani ? ? C115 .1881(9) .7685(10) .6790(9) .066(9) Uani ? ? C116 .1706(8) .7726(10) .6095(8) .062(9) Uani ? ? C121 .1087(7) .9480(8) .4504(7) .045(7) Uani ? ? C122 .0311(9) .9405(9) .4376(10) .081(10) Uani ? ? C123 -.0213(9) 1.0206(13) .4085(11) .102(13) Uani ? ? C124 .0069(11) 1.1021(10) .3936(9) .076(10) Uani ? ? C125 .0841(10) 1.1076(9) .4065(9) .075(9) Uani ? ? C126 .1340(8) 1.0323(9) .4352(8) .061(8) Uani ? ? P2 .2417(2) .3948(2) .4911(2) .0459(18) Uani ? ? C211 .2552(8) .3154(8) .5647(8) .051(7) Uani ? ? C212 .3231(9) .3203(12) .6292(10) .082(10) Uani ? ? C213 .3317(11) .2569(14) .6828(11) .109(14) Uani ? ? C214 .2731(12) .1966(12) .6768(10) .087(12) Uani ? ? C215 .2038(12) .1946(12) .6112(12) .098(13) Uani ? ? C216 .1929(9) .2520(11) .5568(9) .078(10) Uani ? ? C221 .2384(8) .3100(8) .4227(8) .051(7) Uani ? ? C222 .2929(9) .2348(10) .4442(8) .068(9) Uani ? ? C223 .2923(11) .1764(10) .3882(11) .078(10) Uani ? ? C224 .2413(12) .1847(11) .3211(10) .084(11) Uani ? ? C225 .1864(11) .2557(11) .3013(9) .084(11) Uani ? ? C226 .1853(9) .3188(10) .3526(9) .071(9) Uani ? ? C1 .2746(6) .6844(7) .4844(7) .040(6) Uani ? ? C2 .2313(7) .6358(8) .5108(7) .037(6) Uani ? ? C3 .2809(7) .6071(8) .5861(7) .040(6) Uani ? ? C4 .3633(7) .6259(8) .6148(7) .042(7) Uani ? ? Si .4242(2) .6001(3) .7119(2) .057(2) Uani ? ? C101 .5201(9) .5360(12) .7313(9) .090(11) Uani ? ? C102 .3653(10) .5283(12) .7475(9) .092(11) Uani ? ? C103 .4457(10) .7154(12) .7590(9) .089(11) Uani ? ? H01a .00932 .60400 .25040 .10100 Uiso ? ? H01b -.00716 .53641 .30158 .10100 Uiso ? ? H01c .02734 .49564 .25130 .10100 Uiso ? ? H02a .51797 .82593 .47853 .12600 Uiso ? ? H02b .45621 .90365 .47434 .12600 Uiso ? ? H02c .46265 .87222 .40539 .12600 Uiso ? ? H112 .27004 .95738 .60186 .07900 Uiso ? ? H113 .29856 .96014 .72915 .09600 Uiso ? ? H114 .25412 .83135 .77653 .08700 Uiso ? ? H115 .16654 .72242 .69973 .08500 Uiso ? ? H116 .13378 .72139 .57736 .06500 Uiso ? ? H122 .00698 .88372 .44568 .11400 Uiso ? ? H123 -.07882 1.01527 .39767 .13100 Uiso ? ? H124 -.02970 1.15533 .37035 .09200 Uiso ? ? H125 .10233 1.17051 .39784 .06800 Uiso ? ? H126 .18870 1.03652 .43734 .08300 Uiso ? ? H212 .36437 .36551 .63312 .10300 Uiso ? ? H213 .37926 .26345 .73282 .12300 Uiso ? ? H214 .28021 .15184 .71625 .10800 Uiso ? ? H215 .16003 .14448 .60590 .13200 Uiso ? ? H216 .14322 .25074 .51194 .11400 Uiso ? ? H222 .33304 .22478 .49361 .09600 Uiso ? ? H223 .33581 .12450 .40702 .11000 Uiso ? ? H224 .24364 .13981 .28659 .10100 Uiso ? ? H225 .15325 .26773 .24998 .12700 Uiso ? ? H226 .14676 .37153 .33738 .08500 Uiso ? ? H3 .25649 .55560 .61076 .05000 Uiso ? ? H101a .55194 .57333 .71634 .10100 Uiso ? ? H101b .50774 .47652 .70736 .10100 Uiso ? ? H101c .55132 .52275 .78191 .10100 Uiso ? ? H102a .34786 .46885 .72498 .12500 Uiso ? ? H102b .31721 .56301 .74375 .12500 Uiso ? ? H102c .39472 .51487 .79956 .12500 Uiso ? ? H103a .39858 .74951 .75157 .12400 Uiso ? ? H103b .47712 .75722 .74205 .12400 Uiso ? ? H103c .47825 .70535 .80870 .12400 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ru1 .0393(6) .0300(5) .0487(7) .0032(5) .0123(5) .0016(5) Ru2 .0469(6) .0315(5) .0491(7) .0009(5) .0223(6) .0035(5) Ru3 .0401(6) .0351(5) .0509(7) -.0010(5) .0204(5) -.0000(5) Ru4 .0417(6) .0300(5) .0495(7) .0047(5) .0195(5) .0028(5) Ru5 .0419(6) .0306(5) .0556(8) .0001(5) .0170(5) -.0000(5) C11 .048(8) .040(8) .065(10) .002(6) .021(8) .007(7) O11 .058(7) .066(7) .180(13) .007(6) .065(8) .009(7) C12 .067(10) .034(8) .092(14) .007(7) .015(10) .001(8) O12 .103(9) .082(8) .074(9) .020(7) -.007(7) .026(7) C21 .041(8) .048(9) .112(15) .009(7) .027(9) .026(9) O21 .103(9) .042(6) .150(12) -.031(6) .047(9) .003(7) C22 .071(10) .052(9) .060(11) .007(7) .036(9) .003(8) O22 .108(9) .085(8) .065(9) .004(7) .026(7) .019(7) C31 .069(10) .056(10) .067(11) -.002(8) .030(9) -.003(8) O31 .172(13) .062(8) .088(10) -.026(8) .026(9) -.028(7) C32 .042(8) .058(9) .054(10) .012(7) .012(7) .011(7) O32 .062(7) .095(8) .142(12) .023(6) .050(8) .035(8) C41 .056(9) .040(8) .087(12) .005(7) .034(9) .000(8) O41 .067(7) .093(9) .114(11) .047(7) .028(7) .004(7) C42 .084(10) .035(7) .050(10) .025(7) .031(9) .010(7) O42 .101(8) .069(7) .058(7) .022(6) .046(7) .016(6) C51 .075(10) .032(7) .091(13) .004(7) .057(10) .003(8) O51 .092(8) .079(8) .121(11) -.023(6) .072(9) -.021(7) C52 .046(8) .043(8) .063(11) .001(7) .003(7) .001(7) O52 .073(7) .071(7) .103(10) -.026(6) .024(7) -.019(7) S1 .073(3) .0404(19) .052(2) .0051(17) .017(2) -.0031(17) C01 .120(15) .071(11) .069(13) .009(10) .010(11) -.007(10) S2 .059(2) .056(2) .057(3) -.0021(18) .033(2) -.0019(18) C02 .073(11) .066(10) .125(16) .007(9) .050(11) .020(10) P1 .046(2) .0284(17) .051(2) .0015(14) .0197(18) .0008(16) C111 .053(8) .039(7) .061(10) .010(6) .035(8) .005(7) C112 .069(10) .049(9) .084(13) -.017(8) .037(10) -.017(9) C113 .110(14) .071(11) .067(13) -.017(10) .039(11) -.026(10) C114 .093(13) .078(12) .068(12) .014(10) .044(11) .004(10) C115 .077(11) .061(10) .080(13) -.003(8) .054(10) .001(9) C116 .068(10) .068(10) .061(11) .001(8) .039(9) -.001(8) C121 .041(8) .030(7) .057(9) .003(6) .016(7) .001(6) C122 .078(11) .037(8) .146(17) .026(8) .066(12) .023(9) C123 .048(10) .088(13) .18(2) .011(9) .059(12) .027(13) C124 .093(13) .047(9) .091(14) .035(9) .043(11) .019(9) C125 .077(11) .037(8) .085(13) .003(8) .012(10) -.012(8) C126 .048(8) .035(7) .091(12) .006(6) .023(8) .017(7) P2 .049(2) .0315(17) .057(3) .0048(15) .023(2) .0025(16) C211 .059(9) .035(7) .069(11) .012(6) .036(8) .009(7) C212 .058(10) .089(12) .085(14) -.003(9) .018(10) .030(10) C213 .078(13) .128(17) .107(17) .010(12) .027(12) .064(14) C214 .106(15) .077(12) .096(15) .036(11) .060(13) .054(11) C215 .111(16) .060(11) .14(2) -.002(11) .073(15) .025(12) C216 .074(11) .058(10) .097(15) -.002(8) .033(10) .025(10) C221 .066(9) .027(7) .065(10) -.011(6) .034(8) -.011(7) C222 .074(10) .061(10) .060(11) .007(8) .021(9) .010(8) C223 .122(15) .036(8) .093(14) .021(9) .061(13) .006(9) C224 .143(17) .055(10) .081(14) .004(11) .073(13) -.018(10) C225 .107(14) .065(11) .079(14) .008(10) .041(11) -.010(10) C226 .066(10) .065(10) .074(12) -.002(8) .023(9) -.024(9) C1 .035(7) .021(6) .061(9) .000(5) .020(6) -.010(6) C2 .035(7) .040(7) .047(8) .007(6) .027(6) -.004(6) C3 .040(7) .030(6) .045(9) .006(5) .013(7) .001(6) C4 .046(8) .032(7) .056(9) .002(6) .030(7) -.005(6) Si .050(2) .068(3) .045(3) .004(2) .012(2) .010(2) C101 .054(10) .112(14) .084(13) .017(9) .012(9) .042(11) C102 .088(12) .111(14) .071(13) .001(10) .029(10) .036(11) C103 .099(12) .085(12) .074(13) -.028(10) .031(10) -.011(10) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls__F____sigma_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment noref #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 4481 #ActaC _refine_ls_number_parameters 568 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .098 #ActaC _refine_ls_R_factor_obs .051 #ActaC _refine_ls_wR_factor_all .058 #ActaC _refine_ls_wR_factor_obs .049 #ActaC _refine_ls_goodness_of_fit_all 1.318 #ActaC _refine_ls_goodness_of_fit_obs 1.538 #ActaC _refine_ls_shift/esd_max .083 #ActaC _refine_ls_shift/esd_mean .003 #ActaC _refine_diff_density_min -.843 #ActaC _refine_diff_density_max .892 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ru1 Ru2 3.0282(18) . . ? Ru1 Ru5 2.876(2) . . ? Ru1 C11 1.838(17) . . ? Ru1 C12 1.911(15) . . ? Ru1 S1 2.427(4) . . ? Ru1 P1 2.296(3) . . ? Ru1 C1 2.416(10) . . ? Ru1 C2 2.198(10) . . ? Ru2 Ru3 2.8011(16) . . ? Ru2 C21 1.852(14) . . ? Ru2 C22 1.860(15) . . ? Ru2 S2 2.412(5) . . ? Ru2 P1 2.327(5) . . ? Ru2 C1 2.098(11) . . ? Ru3 Ru4 2.774(2) . . ? Ru3 C31 1.835(14) . . ? Ru3 C32 1.849(14) . . ? Ru3 S2 2.428(5) . . ? Ru3 C1 2.087(10) . . ? Ru3 C4 2.096(15) . . ? Ru4 Ru5 2.9914(17) . . ? Ru4 C41 1.912(14) . . ? Ru4 C42 1.879(18) . . ? Ru4 P2 2.320(4) . . ? Ru4 C1 2.274(10) . . ? Ru4 C2 2.205(13) . . ? Ru4 C3 2.297(15) . . ? Ru4 C4 2.401(13) . . ? Ru5 C51 1.89(2) . . ? Ru5 C52 1.859(13) . . ? Ru5 S1 2.370(5) . . ? Ru5 P2 2.270(4) . . ? Ru5 C2 2.380(11) . . ? C11 O11 1.17(2) . . ? C12 O12 1.123(18) . . ? C21 O21 1.154(17) . . ? C22 O22 1.149(19) . . ? C31 O31 1.145(18) . . ? C32 O32 1.168(18) . . ? C41 O41 1.093(18) . . ? C42 O42 1.14(2) . . ? C51 O51 1.09(3) . . ? C52 O52 1.158(16) . . ? S1 C01 1.796(16) . . ? C01 H01a .963(16) . . ? C01 H01b .96(2) . . ? C01 H01c .961(18) . . ? S2 C02 1.828(16) . . ? C02 H02a .992(14) . . ? C02 H02b .977(18) . . ? C02 H02c .89(2) . . ? P1 C111 1.815(16) . . ? P1 C121 1.836(11) . . ? C111 C112 1.382(17) . . ? C111 C116 1.38(2) . . ? C112 C113 1.38(3) . . ? C112 H112 .998(18) . . ? C113 C114 1.37(3) . . ? C113 H113 .963(15) . . ? C114 C115 1.38(2) . . ? C114 H114 .995(18) . . ? C115 C116 1.34(3) . . ? C115 H115 .954(19) . . ? C116 H116 1.012(13) . . ? C121 C122 1.34(2) . . ? C121 C126 1.355(19) . . ? C122 C123 1.43(2) . . ? C122 H122 .962(16) . . ? C123 C124 1.35(3) . . ? C123 H123 .987(17) . . ? C124 C125 1.33(3) . . ? C124 H124 .980(15) . . ? C125 C126 1.356(18) . . ? C125 H125 .988(15) . . ? C126 H126 .994(16) . . ? P2 C211 1.819(15) . . ? P2 C221 1.834(16) . . ? C211 C212 1.378(18) . . ? C211 C216 1.41(2) . . ? C212 C213 1.38(3) . . ? C212 H212 .967(17) . . ? C213 C214 1.34(3) . . ? C213 H213 1.029(16) . . ? C214 C215 1.40(2) . . ? C214 H214 .99(2) . . ? C215 C216 1.33(3) . . ? C215 H215 1.04(2) . . ? C216 H216 .980(14) . . ? C221 C222 1.39(2) . . ? C221 C226 1.36(2) . . ? C222 C223 1.42(3) . . ? C222 H222 .977(13) . . ? C223 C224 1.30(2) . . ? C223 H223 1.025(16) . . ? C224 C225 1.35(2) . . ? C224 H224 .97(2) . . ? C225 C226 1.39(3) . . ? C225 H225 .984(16) . . ? C226 H226 .977(15) . . ? C1 C2 1.34(2) . . ? C2 C3 1.482(16) . . ? C3 C4 1.394(17) . . ? C3 H3 1.090(14) . . ? C4 Si 1.866(13) . . ? Si C101 1.864(17) . . ? Si C102 1.86(2) . . ? Si C103 1.840(17) . . ? C101 H101a .94(2) . . ? C101 H101b .946(17) . . ? C101 H101c .971(16) . . ? C102 H102a .940(17) . . ? C102 H102b .986(19) . . ? C102 H102c .994(16) . . ? C103 H103a .943(18) . . ? C103 H103b .99(2) . . ? C103 H103c .951(15) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ru1 Ru4 3.9743(18) . . ? Ru1 O11 3.005(14) . . ? Ru1 O12 3.034(11) . . ? Ru1 C01 3.454(15) . . ? Ru2 O21 3.005(10) . . ? Ru2 O22 3.008(11) . . ? Ru2 C31 3.275(13) . . ? Ru2 C02 3.50(2) . . ? Ru2 C2 3.203(13) . . ? Ru3 O31 2.980(11) . . ? Ru3 O32 3.016(11) . . ? Ru3 C41 3.409(13) . . ? Ru3 C2 2.986(12) . . ? Ru3 C3 2.954(15) . . ? Ru3 Si 3.558(5) . . ? Ru4 O41 3.005(11) . . ? Ru4 O42 3.014(13) . . ? Ru4 Si 3.931(5) . . ? Ru4 H3 2.8623(18) . . ? Ru5 C11 3.044(13) . . ? Ru5 O51 2.974(16) . . ? Ru5 O52 3.015(10) . . ? Ru5 C01 3.407(16) . . ? Ru5 C1 3.380(11) . . ? Ru5 C3 3.110(10) . . ? C11 C12 2.69(3) . . ? C11 P1 3.118(13) . . ? O11 O51 2.918(15) . 3_566 ? C12 S1 3.039(14) . . ? C12 P1 3.052(16) . . ? C21 C22 2.64(2) . . ? C21 C31 2.97(2) . . ? C21 P1 3.115(17) . . ? C22 P1 3.12(2) . . ? C31 C32 2.54(2) . . ? C31 C4 2.98(2) . . ? C31 Si 3.777(17) . . ? C32 Si 3.720(19) . . ? O32 O42 2.869(15) . 3_666 ? C41 C42 2.670(19) . . ? C41 P2 3.114(15) . . ? C41 Si 3.865(18) . . ? C42 P2 3.022(18) . . ? C42 C1 2.98(2) . . ? C51 C52 2.66(2) . . ? C51 P2 2.99(2) . . ? C51 C3 2.975(19) . . ? C51 H3 2.274(13) . . ? C52 S1 3.056(17) . . ? C52 P2 3.138(14) . . ? S1 H01a 2.325(3) . . ? S1 H01b 2.326(4) . . ? S1 H01c 2.318(3) . . ? S2 C1 2.942(15) . . ? S2 H02a 2.339(4) . . ? S2 H02b 2.330(4) . . ? S2 H02c 2.320(4) . . ? P1 C112 2.799(17) . . ? P1 C116 2.805(19) . . ? P1 C122 2.745(16) . . ? P1 C126 2.819(13) . . ? P1 C1 2.898(12) . . ? P1 C2 3.059(11) . . ? P1 H112 2.795(3) . . ? C111 C113 2.41(2) . . ? C111 C114 2.77(2) . . ? C111 C115 2.40(3) . . ? C111 C121 2.870(17) . . ? C111 H112 1.997(12) . . ? C111 H116 2.071(13) . . ? C112 C114 2.38(3) . . ? C112 C115 2.75(3) . . ? C112 C116 2.35(2) . . ? C112 H113 2.051(17) . . ? C113 C115 2.39(2) . . ? C113 C116 2.72(2) . . ? C113 H112 2.12(2) . . ? C113 H114 2.07(2) . . ? C114 C116 2.34(2) . . ? C114 H113 2.028(18) . . ? C114 H115 2.006(17) . . ? C115 H114 2.050(16) . . ? C115 H116 2.013(17) . . ? C116 H115 2.035(19) . . ? C121 C123 2.39(2) . . ? C121 C124 2.764(19) . . ? C121 C125 2.382(17) . . ? C121 H122 2.047(14) . . ? C121 H126 2.035(14) . . ? C122 C124 2.41(2) . . ? C122 C125 2.72(2) . . ? C122 C126 2.31(2) . . ? C122 H123 2.105(15) . . ? C123 C125 2.31(3) . . ? C123 C126 2.68(2) . . ? C123 H122 2.047(18) . . ? C123 H124 2.027(19) . . ? C124 C126 2.33(2) . . ? C124 H123 2.03(2) . . ? C124 H125 1.97(2) . . ? C125 H124 2.009(17) . . ? C125 H126 2.012(17) . . ? C126 H125 2.073(12) . . ? P2 C212 2.794(17) . . ? P2 C216 2.79(2) . . ? P2 C222 2.772(17) . . ? P2 C226 2.809(18) . . ? C211 C213 2.38(2) . . ? C211 C214 2.76(3) . . ? C211 C215 2.35(3) . . ? C211 C221 2.83(2) . . ? C211 H212 2.015(12) . . ? C211 H216 2.076(13) . . ? C212 C214 2.37(3) . . ? C212 C215 2.71(3) . . ? C212 C216 2.41(2) . . ? C212 H213 2.095(17) . . ? C213 C215 2.34(2) . . ? C213 C216 2.75(2) . . ? C213 H212 2.07(2) . . ? C213 H214 2.03(2) . . ? C214 C216 2.40(2) . . ? C214 H213 2.018(18) . . ? C214 H215 2.089(18) . . ? C215 H214 2.10(2) . . ? C215 H216 2.03(2) . . ? C216 H215 2.055(19) . . ? C221 C223 2.38(2) . . ? C221 C224 2.77(3) . . ? C221 C225 2.40(2) . . ? C221 H222 2.096(12) . . ? C221 H226 2.030(12) . . ? C222 C224 2.41(3) . . ? C222 C225 2.77(2) . . ? C222 C226 2.376(19) . . ? C222 H223 2.037(17) . . ? C223 C225 2.29(2) . . ? C223 C226 2.67(2) . . ? C223 H222 2.09(2) . . ? C223 H224 1.97(2) . . ? C224 C226 2.37(3) . . ? C224 H223 2.053(16) . . ? C224 H225 2.018(16) . . ? C225 H224 2.032(19) . . ? C225 H226 2.05(2) . . ? C226 H225 2.075(18) . . ? C1 C3 2.33(2) . . ? C1 C4 2.610(16) . . ? C2 C4 2.451(14) . . ? C2 H3 2.225(13) . . ? C3 Si 2.789(11) . . ? C4 C103 2.98(2) . . ? C4 H3 2.173(14) . . ? Si H3 2.948(4) . . ? Si H101a 2.349(5) . . ? Si H101b 2.348(4) . . ? Si H101c 2.409(4) . . ? Si H102a 2.404(5) . . ? Si H102b 2.400(5) . . ? Si H102c 2.432(5) . . ? Si H103a 2.372(5) . . ? Si H103b 2.378(4) . . ? Si H103c 2.336(4) . . ? C102 C103 2.97(2) . . ? H01a H01b 1.5513(6) . . ? H01a H01c 1.5523(11) . . ? H01b H01c 1.5525(5) . . ? H02a H02b 1.5512(6) . . ? H02a H02c 1.5538(6) . . ? H02b H02c 1.5537(7) . . ? H101a H101b 1.5514(9) . . ? H101a H101c 1.5413(7) . . ? H101b H101c 1.5415(7) . . ? H102a H102b 1.5514(8) . . ? H102a H102c 1.5466(7) . . ? H102b H102c 1.5468(4) . . ? H103a H103b 1.5511(4) . . ? H103a H103c 1.5570(4) . . ? H103b H103c 1.5570(7) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC Ru2 Ru1 Ru5 122.06(5) . . . ? Ru2 Ru1 C11 146.7(4) . . . ? Ru2 Ru1 C12 92.5(5) . . . ? Ru2 Ru1 S1 108.43(12) . . . ? Ru2 Ru1 P1 49.53(11) . . . ? Ru2 Ru1 C1 43.5(3) . . . ? Ru2 Ru1 C2 73.7(3) . . . ? Ru5 Ru1 C11 76.9(4) . . . ? Ru5 Ru1 C12 132.3(4) . . . ? Ru5 Ru1 S1 52.24(11) . . . ? Ru5 Ru1 P1 134.44(10) . . . ? Ru5 Ru1 C1 78.8(2) . . . ? Ru5 Ru1 C2 54.0(3) . . . ? C11 Ru1 C12 91.7(7) . . . ? C11 Ru1 S1 104.7(4) . . . ? C11 Ru1 P1 97.3(4) . . . ? C11 Ru1 C1 137.3(5) . . . ? C11 Ru1 C2 105.2(6) . . . ? C12 Ru1 S1 88.1(5) . . . ? C12 Ru1 P1 92.6(4) . . . ? C12 Ru1 C1 130.2(7) . . . ? C12 Ru1 C2 163.1(7) . . . ? S1 Ru1 P1 157.96(16) . . . ? S1 Ru1 C1 86.9(3) . . . ? S1 Ru1 C2 87.3(3) . . . ? P1 Ru1 C1 75.8(3) . . . ? P1 Ru1 C2 85.8(3) . . . ? C1 Ru1 C2 33.3(5) . . . ? Ru1 Ru2 Ru3 99.80(6) . . . ? Ru1 Ru2 C21 144.1(6) . . . ? Ru1 Ru2 C22 89.3(5) . . . ? Ru1 Ru2 S2 120.54(10) . . . ? Ru1 Ru2 P1 48.63(8) . . . ? Pu1 Ru2 C1 52.5(3) . . . ? Ru3 Ru2 C21 96.6(4) . . . ? Ru3 Ru2 C22 152.5(6) . . . ? Ru3 Ru2 S2 54.90(10) . . . ? Ru3 Ru2 P1 109.89(10) . . . ? Ru3 Ru2 C1 47.8(3) . . . ? A21 Ru2 C22 90.7(6) . . . ? C21 Ru2 S2 95.0(5) . . . ? C21 Ru2 P1 95.7(6) . . . ? C21 Ru2 C1 138.6(6) . . . ? C22 Ru2 S2 98.2(6) . . . ? C22 Ru2 P1 95.6(6) . . . ? C22 Ru2 C1 130.8(5) . . . ? S2 Ru2 P1 162.41(13) . . . ? S2 Ru2 C1 81.1(4) . . . ? P1 Ru2 C1 81.6(4) . . . ? Ru2 Ru3 Ru4 99.57(6) . . . ? Ru2 Ru3 C31 87.3(4) . . . ? Ru2 Ru3 C32 145.8(5) . . . ? Ru2 Ru3 S2 54.37(10) . . . ? Ru2 Ru3 C1 48.2(3) . . . ? Ru2 Ru3 C4 115.0(3) . . . ? Ru4 Ru3 C31 155.3(6) . . . ? Ru4 Ru3 C32 99.4(4) . . . ? Ru4 Ru3 S2 100.53(9) . . . ? Ru4 Ru3 C1 53.5(3) . . . ? Ru4 Ru3 C4 57.1(3) . . . ? C31 Ru3 C32 87.3(6) . . . ? C31 Ru3 S2 102.6(6) . . . ? C31 Ru3 C1 122.5(6) . . . ? C31 Ru3 C4 98.6(7) . . . ? C32 Ru3 S2 94.2(5) . . . ? C32 Ru3 C1 150.2(5) . . . ? C32 Ru3 C4 99.2(6) . . . ? S2 Ru3 C1 80.9(4) . . . ? S2 Ru3 C4 155.4(3) . . . ? C1 Ru3 C4 77.2(5) . . . ? Ru3 Ru4 Ru5 123.96(5) . . . ? Ru3 Ru4 C41 91.5(4) . . . ? Ru3 Ru4 C42 99.3(4) . . . ? Ru3 Ru4 P2 167.84(13) . . . ? Ru3 Ru4 C1 47.6(3) . . . ? Ru3 Ru4 C2 72.7(3) . . . ? Ru3 Ru4 C3 70.5(3) . . . ? Ru3 Ru4 C4 47.1(3) . . . ? Ru5 Ru4 C41 142.5(4) . . . ? Ru5 Ru4 C42 95.6(5) . . . ? Ru5 Ru4 P2 48.61(9) . . . ? Ru5 Ru4 C1 78.6(3) . . . ? Ru5 Ru4 C2 51.9(3) . . . ? Ru5 Ru4 C3 70.7(3) . . . ? Ru5 Ru4 C4 105.1(3) . . . ? C41 Ru4 C42 89.5(7) . . . ? C41 Ru4 P2 94.3(4) . . . ? C41 Ru4 C1 138.6(5) . . . ? C41 Ru4 C2 153.8(6) . . . ? C41 Ru4 C3 117.2(6) . . . ? C41 Ru4 C4 89.8(5) . . . ? C42 Ru4 P2 91.5(4) . . . ? C42 Ru4 C1 91.3(5) . . . ? C42 Ru4 C2 113.1(5) . . . ? C42 Ru4 C3 151.0(5) . . . ? C42 Ru4 C4 146.4(5) . . . ? P2 Ru4 C1 127.1(3) . . . ? P2 Ru4 C2 98.0(3) . . . ? P2 Ru4 C3 97.3(3) . . . ? P2 Ru4 C4 122.1(4) . . . ? C1 Ru4 C2 34.7(5) . . . ? C1 Ru4 C3 61.4(5) . . . ? C1 Ru4 C4 67.8(4) . . . ? C2 Ru4 C3 38.4(4) . . . ? C2 Pu4 C4 64.1(4) . . . ? C3 Ru4 C4 34.4(4) . . . ? Ru1 Ru5 Ru4 85.24(4) . . . ? Ru1 Ru5 C51 110.7(4) . . . ? Ru1 Ru5 C52 120.1(4) . . . ? Ru1 Ru5 S1 54.08(9) . . . ? Ru1 Ru5 P2 134.16(11) . . . ? Ru1 Ru5 C2 48.3(2) . . . ? Pu4 Ru5 C51 102.8(4) . . . ? Ru4 Ru5 C52 145.3(5) . . . ? Pu4 Ru5 S1 84.82(10) . . . ? Ru4 Ru5 P2 50.06(9) . . . ? Ru4 Ru5 C2 46.8(3) . . . ? C51 Ru5 C52 90.4(7) . . . ? C51 Ru5 S1 162.9(4) . . . ? C51 Ru5 P2 91.4(4) . . . ? C51 Ru5 C2 89.6(5) . . . ? C52 Ru5 S1 91.7(5) . . . ? C52 Ru5 P2 98.4(4) . . . ? C52 Ru5 C2 167.1(5) . . . ? S1 Ru5 P2 105.10(16) . . . ? S1 Ru5 C2 84.6(3) . . . ? P2 Ru5 C2 94.5(3) . . . ? Ru1 C11 O11 174.0(11) . . . ? Ru1 C12 O12 177.3(15) . . . ? Ru2 C21 O21 175.7(16) . . . ? Ru2 C22 O22 177.5(16) . . . ? Ru3 C31 O31 179.5(17) . . . ? Ru3 C32 O32 177.3(15) . . . ? Ru4 C41 O41 178.6(14) . . . ? Ru4 C42 O42 175.6(12) . . . ? Ru5 C51 O51 172.0(11) . . . ? Ru5 C52 O52 175.1(12) . . . ? Pu1 S1 Ru5 73.68(14) . . . ? Ru1 S1 C01 108.8(6) . . . ? Ru5 S1 C01 109.0(7) . . . ? S1 C01 H01a 111.2(13) . . . ? S1 C01 H01b 111.5(13) . . . ? S1 C01 H01c 110.8(15) . . . ? H01a C01 H01b 107.6(19) . . . ? H01a C01 H01c 107.6(17) . . . ? H01b C01 H01c 107.9(17) . . . ? Ru2 S2 Ru3 70.73(14) . . . ? Ru2 S2 C02 110.4(6) . . . ? Ru3 S2 C02 110.5(6) . . . ? S2 C02 H02a 108.4(12) . . . ? S0 C02 H02b 108.5(16) . . . ? S2 C02 H02c 112.4(12) . . . ? H02a C02 H02b 104.0(14) . . . ? H02a C02 H02c 111(2) . . . ? H02b C02 H02c 112.3(15) . . . ? Ru1 P1 Ru2 81.84(14) . . . ? Ru1 P1 C111 118.5(4) . . . ? Ru1 P1 C121 116.4(4) . . . ? Ru2 P1 C111 119.1(5) . . . ? Ru2 P1 C121 117.3(5) . . . ? C111 P1 C121 103.6(6) . . . ? P1 C111 C112 121.6(13) . . . ? P1 C111 C116 121.9(10) . . . ? C112 C111 C116 116.4(15) . . . ? C111 C112 C113 121.4(16) . . . ? C111 C112 H112 113.1(17) . . . ? C113 C112 H112 125.4(14) . . . ? C112 C113 C114 119.2(14) . . . ? C112 C113 H113 121.0(18) . . . ? C114 C113 H113 119(2) . . . ? C113 C114 C115 120.4(17) . . . ? C113 C114 H114 121.5(15) . . . ? C115 C114 H114 118.1(18) . . . ? C114 C115 C116 118.6(17) . . . ? C114 C115 H115 117.0(18) . . . ? C116 C115 H115 124.5(14) . . . ? C111 C116 C115 123.9(13) . . . ? C111 C116 H116 118.8(16) . . . ? C115 C116 H116 117.3(16) . . . ? P1 C121 C122 118.7(10) . . . ? P1 C121 C126 123.4(11) . . . ? C122 C121 C126 117.9(11) . . . ? C121 C122 C123 119.2(14) . . . ? C121 C122 H122 124.5(13) . . . ? C123 C122 H122 116.2(17) . . . ? C122 C123 C124 120.3(16) . . . ? C122 C123 H123 119.9(18) . . . ? C124 C123 H123 119.8(16) . . . ? C123 C124 C125 119.4(14) . . . ? C123 C124 H124 120(2) . . . ? C125 C124 H124 120.0(17) . . . ? C124 C125 C126 120.2(15) . . . ? C124 C125 H125 115.9(14) . . . ? C126 C125 H125 123.7(18) . . . ? C121 C126 C125 122.9(14) . . . ? C121 C126 H126 119.3(12) . . . ? C125 C126 H126 117.0(15) . . . ? Ru4 P2 Ru5 81.33(12) . . . ? Ru4 P2 C211 121.9(4) . . . ? Ru4 P2 C221 117.3(6) . . . ? Ru5 P2 C211 117.5(6) . . . ? Ru5 P2 C221 117.7(4) . . . ? C211 P2 C221 101.7(6) . . . ? P2 C211 C212 121.3(12) . . . ? P2 C211 C216 119.0(10) . . . ? C212 C211 C216 119.6(15) . . . ? C211 C212 C213 119.2(15) . . . ? C211 C212 H212 117.4(17) . . . ? C013 C212 H212 123.2(14) . . . ? C212 C213 C214 122.0(15) . . . ? C212 C213 H213 120.3(18) . . . ? C214 C213 H213 117(2) . . . ? C213 C214 C215 117(2) . . . ? C213 C214 H214 120.9(17) . . . ? C215 C214 H214 122(2) . . . ? C214 C215 C216 123.3(19) . . . ? C214 C215 H215 117(2) . . . ? C216 C215 H215 119.8(17) . . . ? C211 C216 C215 118.1(14) . . . ? C211 C216 H216 119.9(17) . . . ? C215 C216 H216 121.9(17) . . . ? P2 C221 C222 118.0(10) . . . ? P2 C221 C226 122.5(11) . . . ? C222 C221 C226 119.5(15) . . . ? C221 C222 C223 115.4(13) . . . ? C221 C222 H222 123.7(16) . . . ? C223 C222 H222 120.6(15) . . . ? C222 C223 C224 124.7(16) . . . ? C222 C223 H223 111.8(16) . . . ? C224 C223 H223 123(2) . . . ? C223 C224 C225 119(2) . . . ? C223 C224 H224 119.2(18) . . . ? C225 C224 H224 121.6(17) . . . ? C224 C225 C226 119.7(15) . . . ? C224 C225 H225 119(2) . . . ? C226 C225 H225 120.7(16) . . . ? C221 C226 C225 121.3(14) . . . ? C221 C226 H226 119.6(17) . . . ? C225 C226 H226 119.1(15) . . . ? Ru1 C1 Ru2 83.9(3) . . . ? Ru1 C1 Ru3 164.3(5) . . . ? Ru1 C1 Ru4 115.8(4) . . . ? Ru1 C1 C2 64.4(6) . . . ? Ru2 C1 Ru3 84.0(4) . . . ? Ru2 C1 Ru4 153.7(8) . . . ? Ru2 C1 C2 136.5(10) . . . ? Ru3 C1 Ru4 78.9(3) . . . ? Ru3 C1 A2 119.8(8) . . . ? Ru4 C1 C2 69.8(6) . . . ? Ru1 C2 Ru4 129.0(7) . . . ? Ru1 C2 Ru5 77.7(3) . . . ? Ru1 C2 C1 82.4(7) . . . ? Ru1 C2 C3 156.4(11) . . . ? Ru4 C2 Ru5 81.3(4) . . . ? Ru4 C2 C1 75.5(8) . . . ? Ru4 C2 C3 74.2(7) . . . ? Ru5 C2 C1 128.6(10) . . . ? Ru5 C2 C3 104.9(7) . . . ? C1 C2 C3 111.7(10) . . . ? Ru4 C3 C2 67.5(8) . . . ? Ru4 C3 C4 76.9(9) . . . ? Ru4 C3 H3 110.2(7) . . . ? C2 C3 C4 116.9(13) . . . ? C2 C3 H3 119.0(10) . . . ? C4 C3 H3 121.6(10) . . . ? Ru3 C4 Ru4 75.8(5) . . . ? Ru3 C4 C3 114.1(9) . . . ? Ru3 C4 Si 127.7(6) . . . ? Ru4 C4 C3 68.7(7) . . . ? Ru4 C4 Si 133.8(6) . . . ? C3 C4 Si 116.9(11) . . . ? C4 Si C101 113.1(8) . . . ? C4 Si C102 110.8(6) . . . ? C4 Si C103 107.0(6) . . . ? C101 Si C102 108.6(8) . . . ? C101 Si C103 110.2(7) . . . ? C102 Si C103 106.9(9) . . . ? Si C101 H101a 109.6(12) . . . ? Si C101 H101b 108.9(10) . . . ? Si C101 H101c 112.5(16) . . . ? H101a C101 H101b 111(2) . . . ? H101a C101 H101c 107.8(13) . . . ? H101b C101 H101c 107.1(16) . . . ? Si C102 H102a 114.5(17) . . . ? Si C102 H102b 111.5(13) . . . ? Si C102 H102c 113.7(12) . . . ? H102a C102 H102b 107.3(15) . . . ? H102a C102 H102c 106.2(16) . . . ? H102b C102 H102c 102.8(19) . . . ? Si C103 H103a 113.0(12) . . . ? Si C103 H103b 110.6(15) . . . ? Si C103 H103c 109.5(12) . . . ? H103a C103 H103b 106.5(15) . . . ? H103a C103 H103c 111(2) . . . ? H103b C103 H103c 106.5(15) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 21 _reflns]limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min -24 _reflns_limit_l_max 22 _reflns_number_total 8097 #ActaC _reflns_number_observed 4481 #ActaC _reflns_observed_criterion refl_observed_if_I____>3.000_sigma(I___) _reflns_d_resolution_high ? _reflns_d_resolution_low ? _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; B.W.Skelton, A.H.White University of Western Australia Department of Chemistry Nedlands Western Australia 6907 Australia ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone (61)-8-9380-3144 #ActaC _publ_contact_author_fax (61)-8-9380-1005 #ActaC _publ_contact_author_email bws@crystal.uwa.edu.au #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? data_br348 _audit_creation_date 98-11-18 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common 'compound 14' #ActaC _chemical_formula_analytical C47_H46_O9_P2_Ru5_S2_Si2 #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural [Ru5(CO)8(SMe)2(PPh2)2(C6H2(SiMe3)2CO)] _chemical_formula_sum C47_H46_O9_P2_Ru5_S2_Si2 #ActaC _chemical_formula_weight 1442.48 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection 'Enraf-Nonius software' #ActaC _computing_cell_refinement 'Enraf-Nonius software' #ActaC _computing_data_reduction xtal #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 14.762(8) #ActaC _cell_length_b 16.682(8) #ActaC _cell_length_c 22.425(6) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 100.20(4) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 5435(4) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 6 #ActaC _cell_measurement_theta_min 10.2 #ActaC _cell_measurement_theta_max 16.4 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M ? #ActaC _symmetry_space_group_name_Hall -P_-2ybc #ActaC loop_ _symmetry_equiv_pos_as]xyz #ActaC +x,+y,+z +x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z _exptl_crystal_description plate #ActaC _exptl_crystal_preparation ? _exptl_cryqtal_colour dark #ActaC _exptl_crystal_size_max 0.60 #ActaC _exptl_crystal_size_mid 0.38 #ActaC _exptl_crystal_size_min 0.10 #ActaC _exptl_crystal_density_diffrn 1.762 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 2835.7 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 1.55 #ActaC _exptl_absorpt_correction_type gaussian #ActaC _exptl_absorpt_correction_T_min 0.60 #ActaC _exptl_absorpt_correction_T_max 0.86 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073 #ActaC _diffrn_radiation_type Mo-K\a #ActaC _diffrn_radiation_source 'sealed tube' #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single counter' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method 2theta/theta #ActaC _diffrn_standards_number 6 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600 #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _difdrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 12 0 0 -12 0 0 0 14 0 0 -14 0 0 0 18 0 0 -18 loop_ _diffrn]attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 9560 #ActaC _diffrn_reflns_av_R_equivalents ? #ActaC _diffrn_reflns_av_sigmaI/netI 0 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 17 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 19 #ActaC _diffrn_reflns_limit_l_min -26 #ActaC _diffrn_reflns_limit_l_max 26 #ActaC _diffrn_reflns_theta_min 1.4 #ActaC _diffrn]reflns_theta_max 24.98 #ActaC _diffrn_reflns_reduction_process equatorial_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 188 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 36 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 180 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ru ? 0 20 -1.42 .836 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 8 .09 .095 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 S ? 0 8 .11 .124 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Si ? 0 8 .072 .071 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ru1 .66301(4) .56711(4) .79794(3) .0459(3) Uani ? ? Ru2 .70663(4) .73227(4) .82528(3) .0453(3) Uani ? ? Ru3 .85488(4) .72768(3) .75886(2) .0374(3) Uani ? ? Ru4 .73172(4) .67836(4) .64046(2) .0458(3) Uani ? ? Ru5 .82164(4) .56119(3) .72935(2) .0359(3) Uani ? ? C11 .5780(6) .4847(5) .7966(4) .077(6) Uani ? ? O11 .5235(4) .4360(4) .7981(4) .134(6) Uani ? ? C21 .6657(6) .8353(5) .8428(4) .071(6) Uani ? ? O21 .6398(5) .8969(4) .8548(3) .125(6) Uani ? ? C22 .7604(6) .7211(5) .9054(3) .070(5) Uani ? ? O22 .7982(5) .7169(4) .9542(2) .113(5) Uani ? ? C31 .9145(5) .8067(5) .7167(3) .057(5) Uani ? ? O31 .9490(4) .8589(3) .6967(3) .083(4) Uani ? ? C32 .9108(5) .7773(4) .8297(3) .056(5) Uani ? ? O32 .9486(4) .8075(4) .8723(2) .087(4) Uani ? ? C41 .6368(6) .6763(5) .5742(3) .074(6) Uani ? ? O41 .5782(5) .6746(5) .5334(3) .123(5) Uani ? ? O42 .8298(5) .8074(4) .5821(3) .100(5) Uani ? ? C42 .7955(6) .7580(5) .6049(3) .069(5) Uani ? ? C51 .8349(5) .4503(4) .7361(3) .058(5) Uani ? ? O51 .8429(5) .3837(3) .7458(3) .103(5) Uani ? ? S1 .66013(12) .57881(12) .69206(8) .0483(10) Uani ? ? C01 .5889(5) .5047(5) .6455(3) .070(5) Uani ? ? S2 .70005(12) .76765(11) .71935(8) .0448(10) Uani ? ? C02 .6822(6) .8730(5) .6993(4) .067(5) Uani ? ? P1 .57687(14) .65886(13) .83244(10) .0574(13) Uani ? ? C111 .5313(6) .6441(5) .9016(4) .071(6) Uani ? ? C112 .4482(9) .6219(11) .9003(6) .212(15) Uani ? ? C113 .4121(10) .6054(14) .9533(7) .27(2) Uani ? ? C114 .4590(9) .6070(8) 1.0039(6) .155(11) Uani = ? C115 .5440(10) .6308(9) 1.0086(5) .174(13) Uani ? ? C116 .5807(9) .6476(9) .9573(5) .166(12) Uani ? ? C121 .4782(5) .7036(7) .7882(5) .063(8) Uani ? ? C122 .4279(7) .7622(6) .8095(3) .090(10) Uani ? ? C123 .3543(7) .7980(5) .7732(5) .097(11) Uani ? ? C124 .3279(5) .7771(6) .7137(4) .104(12) Uani ? ? C125 .3761(7) .7240(6) .6912(3) .150(15) Uani ? ? C126 .4513(7) .6848(5) .7287(5) .123(13) Uani ? ? H122 .4457(11) .7777(10) .8528(4) .08100 Uiso ? ? H123 .3200(10) .8403(7) .7916(7) .07300 Uiso ? ? H124 .2770(7) .8028(9) .6894(6) .09300 Uiso ? ? H125 .3598(11) .7025(10) .6486(4) .08500 Uiso ? ? H126 .4854(11) .6399(7) .7100(7) .07900 Uiso ? ? C121' .4722(12) .666(2) .7654(7) ,053(16) Uani ? ? C122' .4598(18) .7388(17) .7406(10) .08(2) Uani ? ? C123' .388(2) .7509(11) .6917(10) .19(4) Uani = ? C124' .3325(11) .691(2) .6673(7) .10(3) Uani ? ? C125' .348(2) .6157(17) .6875(10) .08(2) Uani ? ? C126' .423(2) .6060(12) .7376(10) .062(17) Uani ? ? H122' .492(3) .788(3) .7611(16) .20000 Uiso ? ? H123' .372(4) .8109(14) .6790(17) .23500 Uiso ? ? H124' .2824(16) .703(4) .6340(9) .17700 Uiso ? ? H125' .313(3) .573(2) .6710(16) .12500 Uiso ? ? H126' .433(4) .5493(14) .7531(16) .09700 Uiso ? ? P2 .82263(13) .56935(12) .62527(8) .0451(11) Uani ? ? C211 .9271(5) .5750(4) .5931(3) .048(4) Uani ? ? C212 .9368(6) .6298(5) .5477(3) .063(5) Uani ? ? C213 1.0158(6) .6273(5) .5216(3) .073(6) Uani ? ? C214 1.0842(6) .5740(6) .5404(4) .081(6) Uani ? ? C215 1.0741(6) .5189(5) .5857(4) .077(6) Uani ? ? C216 .9960(5) .5194(5) .6114(3) .062(5) Uani ? ? C221 .7647(5) .4897(5) .5754(3) .056(5) Uani ? ? C222 .7123(6) .5107(5) .5203(4) .075(6) Uani ? ? C223 .6643(6) .4521(6) .4823(4) .094(7) Uani ? ? C224 .6704(7) .3750(6) .5000(4) .106(8) Uani ? ? C225 .7229(7) .3519(5) .5539(4) .090(7) Uani ? ? C226 .7706(6) .4098(5) .5912(3) .071(5) Uani ? ? C1 .7942(4) .6371(4) .8039(3) .038(4) Uani ? ? C2 .8543(4) .5760(4) .8315(3) .037(4) Uani ? ? C3 .9369(4) .5727(4) .8070(3) .035(3) Uani ? ? C4 .9521(4) .6346(4) .7664(3) .038(4) Uani ? ? Si4 1.07459(13) .64572(13) .75360(9) .0473(12) Uani ? ? C401 1.1319(5) .7055(5) .8208(3) .070(5) Uani ? ? C402 1.0891(5) .6991(5) .6835(3) .059(5) Uani ? ? C403 1.1355(5) .5475(5) .7585(4) .070(5) Uani ? ? C5 .8280(4) .5205(4) .8773(3) .045(4) Uani ? ? C6 .8860(5) .4717(4) .9125(3) .048(4) Uani ? ? Si6 .86581(16) .40745(14) .97771(9) .0582(13) Uani ? ? C601 .9798(6) .3592(5) 1.0049(4) .081(6) Uani ? ? C602 .7827(7) .3246(6) .9535(4) .095(7) Uani ? ? C603 .8356(6) .4686(6) 1.0403(3) .081(6) Uani ? ? C7 .7254(5) .5250(5) .8793(3) .056(5) Uani ? ? O7 .6955(4) .4954(4) .9210(2) .086(4) Uani ? ? H01a .52689 .50833 .65233 .09600 Uiso ? ? H01b .61120 .45158 .65767 .09600 Uiso ? ? H01c .58699 .50793 .60283 .09600 Uiso ? ? H02a .73152 .90423 .72248 .10000 Uiso ? ? H02b .62584 .89098 .71040 .10000 Uiso ? ? H02c .67979 .88897 .65798 .10000 Uiso ? ? H112 .40613 .61821 .86033 .27200 Uiso ? ? H113 .35066 .57873 .95104 .31000 Uiso ? ? H114 .43594 .59500 1.04018 .20300 Uiso ? ? H115 .58655 .63245 1.05027 .24600 Uiso ? ? H116 .64777 .66584 .96316 .23100 Uiso ? ? H212 .88641 .66991 .53451 .08400 Uiso ? ? H213 1.02166 .66544 .48905 .09200 Uiso ? ? H214 1.13880 .57409 .52294 .10300 Uiso ? ? H215 1.12123 .47784 .59868 .09400 Uiso ? ? H216 .98835 .48110 .64312 .07900 Uiso ? ? H222 .70840 .56742 .50862 .09100 Uiso = ? H223 .62742 .46693 .44337 .11500 Uiso ? ? H224 .63457 .33449 .47500 .12700 Uiso ? ? H225 .72765 .29514 .56751 .10900 Uiso ? ? H226 .80921 .39393 .63020 .09000 Uiso ? ? H3 1.00000 .53615 .82261 .06300 Uiso ? ? H401a 1.13006 .68056 .85893 .10200 Uiso ? ? H401b 1.10353 .75882 .82266 .10200 Uiso ? ? H401c 1.19388 .71341 .81571 .10200 Uiso ? ? H402a 1.06178 .75239 .68307 .09600 Uiso ? ? H402b 1.05357 .67156 .64832 .09600 Uiso ? ? H402c 1.14886 .70574 .67528 .09600 Uiso ? ? H403a 1.10380 .51064 .72884 .11100 Uiso ? ? H403b 1.13640 .52347 .79782 .11100 Uiso ? ? H403c 1.19757 .55110 .75239 .11100 Uiso ? ? H6 .96246 .48825 .90939 .07600 Uiso ? ? H601a 1.02798 .39787 1.01859 .11500 Uiso ? ? H601b 1.00067 .32709 .97417 .11500 Uiso ? ? H601c .97132 .32604 1.03794 .11500 Uiso ? ? H602a .80587 .29052 .92395 .13800 Uiso ? ? H602b .72487 .34582 .93292 .13800 Uiso ? ? H602c .77070 .29053 .98483 .13800 Uiso ? ? H603a .78070 .50136 1.02684 .11900 Uiso ? ? H603b .88399 .50714 1.05588 .11900 Uiso ? ? H603c .82377 .43883 1.07455 .11900 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ru1 .0348(3) .0526(4) .0531(4) -.0066(3) .0151(3) -.0056(3) Ru2 .0467(4) .0493(4) .0433(3) .0026(3) .0170(3) -.0048(3) Ru3 .0366(3) .0379(3) .0382(3) .0006(3) .0083(2) .0020(3) Ru4 .0476(4) .0532(4) .0356(3) .0114(3) .0046(3) -.0012(3) Ru5 .0346(3) .0384(3) .0354(3) -.0018(3) .0080(2) -.0013(3) C11 .063(6) .067(6) .108(7) -.007(5) .033(5) -.013(5) O11 .080(5) .100(6) .233(9) -.051(4) .056(5) -.022(6) C21 .077(6) .059(6) .084(6) .003(5) .039(5) -.007(5) O21 .164(7) .087(5) .135(6) .044(5) .055(5) -.029(5) C22 .091(7) .068(6) .055(5) .008(5) .020(5) -.011(4) O22 .137(6) .149(7) .050(4) .010(5) .005(4) -.003(4) C31 .045(5) .061(5) .065(5) .010(4) .011(4) .013(4) O31 .077(4) .058(4) .120(5) .002(3) .034(4) .041(4) C32 .063(5) .044(5) .058(5) -.010(4) .004(4) .003(4) O32 .092(5) .093(5) .070(4) -.021(4) -.001(3) -.030(3) C41 .086(7) .075(6) .057(5) .021(5) .002(5) .001(5) O41 .115(6) .148(7) .082(5) .026(5) -.050(4) -.008(5) O42 .172(7) .071(4) .070(4) -.006(5) .054(4) .015(3) C42 .091(7) .072(6) .048(5) .012(5) .023(4) .001(4) C51 .075(6) .041(5) .057(5) -.006(4) .012(4) -.005(4) O51 .168(7) .040(4) .095(5) -.012(4) .010(5) .004(3) S1 .0363(10) .0564(13) .0512(11) -.0022(9) .0051(8) -.0106(9) C01 .051(5) .082(7) .070(5) -.024(5) -.003(4) -.027(5) S2 .0426(10) .0470(11) .0455(10) .0076(9) .0095(8) -.0014(9) C02 .072(6) .053(5) .079(6) .029(5) .023(5) .011(4) P1 .0438(12) .0623(15) .0723(14) .0083(11) .0270(11) .0075(11) C111 .076(6) .062(6) .091(6) .007(5) .056(5) .001(5) C112 .123(11) .39(3) .136(11) -.122(14) .062(9) .008(14) C113 .165(15) .51(3) .172(14) -.129(18) .104(12) .016(18) C114 .199(14) .134(11) .168(12) -.042(10) .136(11) .002(9) C115 .216(16) .230(17) .099(9) -.038(13) .095(10) .007(10) C116 .152(12) .278(19) .088(8) -.027(12) .080(8) .019(10) C121 .055(8) .068(9) .071(8) -.008(7) .021(6) -.000(7) C122 .079(10) .084(11) .105(11) .022(9) .009(9) .006(9) C123 .082(11) .060(10) .147(15) .014(8) .015(10) -.006(10) C124 .077(11) .111(14) .120(14) .043(10) .007(10) .012(11) C125 .076(11) .27(3) .091(12) .075(14) -.028(9) -.065(14) C126 .084(11) .165(17) .116(13) .061(12) .008(9) -.058(12) C121' .055(17) .053(17) .053(16) .002(14) .012(13) .006(14) C122' .038(16) .09(3) .10(2) -.011(17) -.004(16) -.00(2) C123' .12(4) .04(2) .38(7) -.03(2) -.08(4) .07(3) C124' .05(2) .19(4) .057(19) .01(2) -.016(15) .02(2) C125' .043(17) .07(2) .12(3) .015(16) .009(17) -.012(19) C126' .020(13) .09(2) .068(18) -.010(14) -.004(12) -.001(16) P2 .0508(12) .0486(12) .0368(10) .0062(10) .0105(9) -.0040(9) C211 .055(5) .052(5) .041(4) .008(4) .018(3) -.003(3) C212 .089(6) .062(6) .041(4) .005(5) .018(4) -.006(4) C213 .096(7) .076(6) .053(5) -.007(5) .029(5) -.001(5) C214 .074(6) .100(8) .079(6) -.016(6) .040(5) -.033(6) C215 .076(6) .071(6) .094(7) .019(5) .043(5) -.004(5) C216 .066(5) .054(5) .073(5) -.004(4) .028(4) -.006(4) C221 .061(5) .067(6) .041(4) -.002(4) .009(4) -.016(4) C222 .076(6) .082(7) .064(5) .015(5) .001(5) -.022(5) C223 .091(7) .108(8) .071(6) .021(6) -.020(5) -.043(6) C224 .094(8) .122(9) .098(8) -.016(7) .005(6) -.064(7) C225 .121(9) .061(6) .085(7) -.022(6) .011(6) -.023(5) C226 .093(7) .066(6) .054(5) -.004(5) .010(5) -.022(4) C1 .035(4) .052(4) .032(4) -.005(3) .014(3) -.006(3) C2 .035(4) .046(4) .030(3) -.003(3) .002(3) .000(3) C3 .029(3) .043(4) .031(3) -.004(3) .000(3) .002(3) C4 .035(4) .045(4) .036(4) -.002(3) .012(3) -.002(3) Si4 .0357(11) .0548(14) .0536(12) -.0026(10) .0142(9) .0126(10) C401 .054(5) .104(7) .051(5) -.018(5) .006(4) .009(5) C402 .066(5) .056(5) .063(5) -.012(4) .031(4) .005(4) C403 .047(5) .070(6) .100(7) .022(4) .028(5) .014(5) C5 .044(4) .057(5) .038(4) -.015(4) .020(3) -.007(3) C6 .042(4) .056(5) .045(4) -.009(4) .005(3) .008(4) Si6 .0683(16) .0579(15) .0491(13) -.0115(13) .0118(11) .0143(11) C601 .091(7) .073(7) .076(6) -.002(6) .012(5) .025(5) C602 .108(8) .089(8) .087(7) -.044(7) .013(6) .014(6) C603 .097(7) .097(7) .053(5) -.010(6) .025(5) .009(5) C7 .054(5) .064(5) .054(5) -.004(4) .024(4) .004(4) O7 .064(4) .124(6) .079(4) -.012(4) .035(3) .034(4) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls__F____sigma_weight_atomblock_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type atomblock #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment noref #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 6384 #ActaC _refine_ls_number_parameters 635 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .064 #ActaC _refine_ls_R_factor_obs .04 #ActaC _refine_ls_wR_factor_all .046 #ActaC _refine_ls_wR_factor_obs .04 #ActaC _refine_ls_goodness_of_fit_all 1.286 #ActaC _refine_ls_goodness_of_fit_obs 1.415 #ActaC _refine_ls_shift/esd_max .114 #ActaC _refine_ls_shift/esd_mean .006 #ActaC _refine_diff_density_min -.601 #ActaC _refine_diff_density_max .647 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Ru1 Ru2 2.8709(15) . . ? Ru1 Ru5 3.0224(14) . . ? Ru1 C11 1.858(9) . . ? Ru1 S1 2.375(2) . . ? Ru1 P1 2.215(2) . . ? Ru1 C1 2.245(6) . . ? Ru1 C2 2.794(6) . . ? Ru1 C5 2.858(6) . . ? Ru1 C7 2.019(7) . . ? Ru2 Ru3 2.8580(14) . . ? Ru2 C21 1.886(8) . . ? Ru2 C22 1.840(7) . . ? Ru2 S2 2.433(2) . . ? Ru2 P1 2.303(2) . . ? Ru2 C1 2.154(7) . . ? Ru3 Ru4 3.0533(10) . . ? Ru3 Ru5 2.8771(15) . . ? Ru3 C31 1.923(8) . . ? Ru3 C32 1.851(7) . . ? Ru3 S2 2.395(2) . . ? Ru3 C1 2.103(7) . . ? Ru3 C4 2.100(6) . . ? Ru4 Ru5 2.9358(11) . . ? Ru4 C41 1.853(7) . . ? Ru4 C42 1.885(9) . . ? Ru4 S1 2.376(2) . . ? Ru4 S2 2.421(2) . . ? Ru4 P2 2.321(2) . . ? Ru5 C51 1.863(7) . . ? Ru5 S1 2.401(2) . . ? Ru5 P2 2.341(2) . . ? Ru5 C1 2.192(6) . . ? Ru5 C2 2.270(6) . . ? Ru5 C3 2.216(5) . . ? Ru5 C4 2.309(6) . . ? C11 O11 1.148(11) . . ? C21 O21 1.145(11) . . ? C22 O22 1.139(9) . . ? C31 O31 1.141(10) . . ? C32 O32 1.135(9) . . ? C41 O41 1.143(9) . . ? O42 C42 1.135(11) . . ? C51 O51 1.135(9) . . ? S1 C01 1.827(8) . . ? C01 H01a .957(8) . . ? C01 H01b .967(8) . . ? C01 H01c .953(8) . . ? S2 C02 1.822(8) . . ? C02 H02a .968(8) . . ? C02 H02b .958(9) . . ? C02 H02c .959(8) . . ? P1 C111 1.812(9) . . ? P1 C121 1.775(9) . . ? P1 C121' 1.959(15) . . ? C111 C112 1.277(16) . . ? C111 C116 1.332(13) . . ? C112 C113 1.41(2) . . ? C112 H112 .998(12) . . ? C113 C114 1.220(18) . . ? C113 H113 1.004(17) . . ? C114 C115 1.30(2) . . ? C114 H114 .958(14) . . ? C115 C116 1.384(18) . . ? C115 H115 1.030(11) . . ? C116 H116 1.022(13) . . ? C121 C122 1.364(15) . . ? C121 C126 1.360(14) . . ? C121 C121' .81(3) . . ? C121 C122' 1.21(3) . . ? C122 C123 1.373(13) . . ? C122 H122 .995(12) . . ? C122 C122' 1.74(3) . . ? C123 C124 1.366(14) . . ? C123 H123 1.000(17) . . ? C124 C125 1.293(14) . . ? C124 H124 .949(14) . . ? C124 C123' 1.18(3) . . ? C124 C124' 1.78(3) . . ? C124 H123' 1.24(5) . . ? C125 C126 1.427(13) . . ? C125 H125 1.010(12) . . ? C125 C122' 1.53(2) . . ? C125 C123' .48(2) . . ? C125 C124' .94(3) . . ? C125 C125' 1.85(3) . . ? C125 H123' 1.48(3) . . ? C126 H126 1.032(17) . . ? C126 C121' .89(2) . . ? C126 C122' .94(3) . . ? C126 C123' 1.58(2) . . ? C126 C125' 2.00(3) . . ? C126 C126' 1.40(2) . . ? H125 C123' 1.27(2) . . ? H125 C124' .66(2) . . ? H126 C121' 1.36(3) . . ? H126 C126' 1.32(3) . . ? C121' C122' 1.34(4) . . ? C121' C126' 1.32(4) . . ? C122' C123' 1.40(3) . . ? C122' H122' 1.01(5) . . ? C123' C124' 1.34(4) . . ? C123' H123' 1.06(3) . . ? C124' C125' 1.35(4) . . ? C124' H124' .98(3) . . ? C125' C126' 1.44(3) . . ? C125' H125' .93(5) . . ? C126' H126' 1.01(3) . . ? P2 C211 1.816(8) . . ? P2 C221 1.846(7) . . ? C211 C212 1.394(10) . . ? C211 C216 1.385(10) . . ? C212 C213 1.396(13) . . ? C212 H212 1.005(8) . . ? C213 C214 1.356(12) . . ? C213 H213 .983(8) . . ? C214 C215 1.398(13) . . ? C214 H214 .956(9) . . ? C215 C216 1.378(12) . . ? C215 H215 .983(8) . . ? C216 H216 .977(8) . . ? C221 C222 1.381(10) . . ? C221 C226 1.378(11) . . ? C222 C223 1.404(12) . . ? C222 H222 .980(9) . . ? C223 C224 1.345(14) . . ? C223 H223 .976(8) . . ? C224 C225 1.370(12) . . ? C224 H224 .972(10) . . ? C225 C226 1.386(12) . . ? C225 H225 .993(9) . . ? C226 H226 .993(7) . . ? C1 C2 1.420(9) . . ? C2 C3 1.426(9) . . ? C2 C5 1.484(9) . . ? C3 C4 1.420(9) . . ? C3 H3 1.116(6) . . ? C4 Si4 1.890(7) . . ? Si4 C401 1.878(8) . . ? Si4 C402 1.852(8) . . ? Si4 C403 1.863(9) . . ? C401 H401a .956(8) . . ? C401 H401b .987(9) . . ? C401 H401c .952(8) . . ? C402 H402a .975(8) . . ? C402 H402b .981(7) . . ? C402 H402c .939(8) . . ? C403 H403a .965(8) . . ? C403 H403b .966(9) . . ? C403 H403c .952(8) . . ? C5 C6 1.335(9) . . ? C5 C7 1.526(10) . . ? C6 Si6 1.878(7) . . ? C6 H6 1.176(7) . . ? Si6 C601 1.867(9) . . ? Si6 C602 1.864(10) . . ? Si6 C603 1.853(9) . . ? C601 H601a .969(9) . . ? C601 H601b .965(9) . . ? C601 H601c .951(9) . . ? C602 H602a .980(10) . . ? C602 H602b .963(9) . . ? C602 H602c .944(10) . . ? C603 H603a .979(9) . . ? C603 H603b .978(9) . . ? C603 H603c .957(9) . . ? C7 O7 1.208(10) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Ru1 Ru3 4.1042(16) . . ? Ru1 Ru4 4.2676(13) . . ? Ru1 O11 3.004(7) . . ? Ru1 C22 3.639(8) . . ? Ru1 C51 3.661(8) . . ? Ru1 C01 3.556(8) . . ? Ru1 S2 3.865(2) . . ? Ru1 C111 3.525(9) . . ? Ru1 C121 3.530(9) . . ? Ru1 C126 3.783(9) . . ? Ru1 H126 3.225(14) . . ? Ru1 C121' 3.23(2) . . ? Ru1 C126' 3.62(3) . . ? Ru1 H126' 3.38(5) . . ? Ru1 C3 4.014(6) . . ? Ru1 O7 2.968(6) . . ? Ru1 H01a 3.6520(10) . . ? Ru1 H01b 3.6526(10) . . ? Ru2 Ru4 4.3206(14) . . ? Ru2 Ru5 4.1170(14) . . ? Ru2 O21 3.031(7) . . ? Ru2 O22 2.977(5) . . ? Ru2 C32 3.090(8) . . ? Ru2 O32 3.756(6) . . ? Ru2 S1 3.902(2) . . ? Ru2 C02 3.642(8) . . ? Ru2 C111 3.654(9) . . ? Ru2 C116 4.021(13) . . ? Ru2 C121 3.361(8) . . ? Ru2 C122 4.097(11) . . ? Ru2 C126 4.078(9) . . ? Ru2 C121' 3.66(2) . . ? Ru2 C122' 3.80(2) . . ? Ru2 H122' 3.36(4) . . ? Ru2 C2 3.385(6) . . ? Ru2 C5 4.038(7) . . ? Ru2 C7 3.659(8) . . ? Ru2 H02a 3.7388(13) . . ? Ru2 H02b 3.7391(12) . . ? Ru2 H116 3.5348(10) . . ? Ru3 C21 4.053(9) . . ? Ru3 C22 3.792(8) . . ? Ru3 O31 3.057(6) . . ? Ru3 O32 2.985(5) . . ? Ru3 C42 3.446(7) . . ? Ru3 S1 3.893(2) . . ? Ru3 C02 3.599(8) . . ? Ru3 P2 3.959(2) . . ? Ru3 C2 3.010(6) . . ? Ru3 C3 2.975(6) . . ? Ru3 Si4 3.541(3) . . ? Ru3 C401 4.095(8) . . ? Ru3 H02a 3.4828(14) . . ? Ru3 H401b 3.7322(19) . . ? Ru3 H402a 3.7717(16) . . ? Ru4 C31 3.626(7) . . ? Ru4 O41 2.996(6) . . ? Ru4 O42 3.019(7) . . ? Ru4 C01 3.596(8) . . ? Ru4 C02 3.628(8) . . ? Ru4 C211 3.674(7) . . ? Ru4 C212 4.046(9) . . ? Ru4 C221 3.538(8) . . ? Ru4 C222 3.858(8) . . ? Ru4 C1 3.682(6) . . ? Ru4 C4 3.980(6) . . ? Ru4 H01c 3.5667(14) . . ? Ru4 H02c 3.6322(17) . . ? Ru4 H212 3.5778(12) . . ? Ru4 H222 3.4531(10) . . ? Ru5 O51 2.994(6) . . ? Ru5 C01 3.733(7) . . ? Ru5 S2 3.872(2) . . ? Ru5 C211 3.673(7) . . ? Ru5 C216 4.064(8) . . ? Ru5 C221 3.608(7) . . ? Ru5 C226 3.965(8) . . ? Ru5 Si4 3.938(3) . . ? Ru5 C5 3.371(6) . . ? Ru5 C7 3.922(8) . . ? Ru5 H01b 3.7160(15) . . ? Ru5 H216 3.6422(12) . . ? Ru5 H226 3.5522(12) . . ? Ru5 H3 3.0872(12) . . ? C11 S1 3.230(10) . . ? C11 P1 3.015(9) . . ? C11 H126' 2.44(5) . . ? C11 C7 2.683(10) . . ? O11 H123' 2.59(4) . 4_646 ? O11 H126' 2.43(4) . . ? O11 H02b 2.305(7) . 4_646 ? C21 C22 2.619(11) . . ? C21 S2 3.113(9) . . ? O21 S2 3.954(8) . . ? C22 P1 3.085(8) . . ? C22 C1 2.791(10) . . ? C22 H116 2.460(9) . . ? O22 O42 2.853(8) . 2_565 ? O22 H116 2.420(7) . . ? C31 C32 2.591(11) . . ? C31 C42 2.911(10) . . ? C31 S2 3.242(8) . . ? C31 Si4 3.576(8) . . ? C31 H402a 2.588(8) . . ? O31 O42 2.972(8) . . ? O31 Si4 4.108(6) . . ? O31 H402a 2.491(6) . . ? C32 S2 3.619(7) . . ? C32 C1 2.900(10) . . ? C32 C4 2.891(10) . . ? C32 Si4 3.878(8) . . ? O32 H213 2.688(5) . 2_565 ? C41 C42 2.691(12) . . ? C41 S1 3.070(8) . . ? C41 S2 3.565(8) . . ? C41 H222 2.670(9) . . ? O41 S1 3.893(7) . . ? O42 S2 3.958(7) . . ? C42 S2 3.143(9) . . ? C42 H212 2.683(9) . . ? C51 S1 3.365(8) . . ? C51 C2 2.974(9) . . ? C51 C3 2.848(9) . . ? C51 H226 2.520(7) . . ? O51 H123 2.509(16) . 4_646 ? O51 H226 2.558(6) . . ? S1 S2 3.243(3) . . ? S1 P1 3.818(3) . . ? S1 C126 3.768(10) . . ? S1 H126 2.866(16) . . ? S1 C121' 3.76(2) . . ? S1 C126' 3.84(3) . . ? S1 P2 3.049(3) . . ? S1 C221 3.587(8) . . ? S1 C1 3.065(6) . . ? S1 C2 3.850(6) . . ? S1 H01a 2.329(2) . . ? S1 H01b 2.329(2) . . ? S1 H01c 2.4089(18) . . ? S2 P1 3.829(3) . . ? S2 C126 3.963(10) . . ? S2 C122' 3.69(3) . . ? S2 H122' 3.38(5) . . ? S2 C1 3.055(6) . . ? S2 H02a 2.324(2) . . ? S2 H02b 2.323(2) . . ? S2 H02c 2.436(2) . . ? P1 C112 2.706(14) . . ? P1 C116 2.797(11) . . ? P1 C122 2.770(11) . . ? P1 C126 2.740(10) . . ? P1 C122' 2.78(2) . . ? P1 C126' 2.96(3) . . ? P1 H112 2.786(3) . . ? C111 C113 2.36(2) . . ? C111 C114 2.767(16) . . ? C111 C115 2.385(14) . . ? C111 C121 2.712(13) . . ? C111 H122 2.696(17) . . ? C111 H112 1.963(8) . . ? C111 H116 2.038(8) . . ? C112 C114 2.314(18) . . ? C112 C115 2.590(16) . . ? C112 C116 2.181(17) . . ? C112 C121 2.961(18) . . ? C112 H113 2.114(15) . . ? C113 C115 2.16(2) . . ? C113 C116 2.57(2) . . ? C113 H112 2.082(16) . . ? C113 H114 1.925(15) . . ? C114 C116 2.33(2) . . ? C114 H113 1.875(12) . . ? C114 H115 2.028(12) . . ? C115 H114 1.950(15) . . ? C115 H116 2.069(15) . . ? C116 H115 2.086(11) . . ? C121 C123 2.392(13) . . ? C121 C124 2.812(12) . . ? C121 C125 2.440(12) . . ? C121 H122 2.026(17) . . ? C121 H126 2.070(18) . . ? C121 C123' 2.46(2) . . ? C121 C126' 2.07(2) . . ? C121 H122' 1.56(4) . . ? C121 H112 2.528(10) . . ? C122 C124 2.393(12) . . ? C122 C125 2.702(11) . . ? C122 C126 2.301(14) . . ? C122 H123 2.042(17) . . ? C122 C121' 2.05(3) . . ? C122 C123' 2.61(2) . . ? C122 H122' 1.62(5) . . ? C123 C125 2.283(13) . . ? C123 C126 2.669(14) . . ? C123 H122 2.066(14) . . ? C123 H124 2.019(15) . . ? C123 C121' 2.83(3) . . ? C123 C122' 2.08(3) . . ? C123 C123' 2.13(3) . . ? C123 C124' 2.94(3) . . ? C123 H122' 2.11(5) . . ? C123 H123' 2.19(4) . . ? C124 C126 2.364(13) . . ? C124 H123 2.061(18) . . ? C124 H125 2.037(17) . . ? C124 C121' 2.91(3) . . ? C124 C122' 2.04(3) . . ? C124 C125' 2.78(3) . . ? C124 H122' 2.48(4) . . ? C124 H124' 2.18(4) . . ? C125 H124 1.962(16) . . ? C125 H126 2.124(17) . . ? C125 C121' 2.21(2) . . ? C125 C126' 2.28(2) . . ? C125 H122' 2.36(4) . . ? C125 H124' 1.75(2) . . ? C126 H125 2.068(14) . . ? C126 C124' 2.031(18) . . ? C126 H122' 1.92(4) . . ? C126 H123' 2.56(3) . . ? C126 H126' 2.35(3) . . ? H122 H123 2.35(2) . . ? H122 C122' 2.64(3) . . ? H122 H122' 2.29(4) . . ? H123 H124 2.35(2) . . ? H123 H01b 2.316(12) . 4_656 ? H124 H125 2.35(2) . . ? H124 C123' 1.85(3) . . ? H124 C124' 2.12(4) . . ? H124 H123' 1.47(6) . . ? H124 H124' 2.08(5) . . ? H125 H126 2.35(2) . . ? H125 C122' 2.39(2) . . ? H125 C125' 1.71(3) . . ? H125 C126' 2.61(2) . . ? H125 H123' 1.93(3) . . ? H125 H124' 1.13(3) . . ? H125 H125' 2.36(4) . . ? H126 C122' 1.85(3) . . ? H126 C123' 2.34(3) . . ? H126 C124' 2.45(2) . . ? H126 C125' 2.04(3) . . ? H126 H126' 2.02(4) . . ? C121' C123' 2.36(3) . . ? C121' C124' 2.77(2) . . ? C121' C125' 2.44(3) . . ? C121' H122' 2.06(6) . . ? C121' H126' 2.03(5) . . ? C121' H112 2.62(2) . . ? C122' C124' 2.40(3) . . ? C122' C125' 2.77(4) . . ? C122' C126' 2.28(3) . . ? C122' H123' 2.10(5) . . ? C123' C125' 2.33(3) . . ? C123' C126' 2.64(3) . . ? C123' H122' 2.08(5) . . ? C123' H124' 2.01(4) . . ? C124' C126' 2.36(3) . . ? C124' H123' 2.08(4) . . ? C124' H125' 2.01(5) . . ? C125' H124' 2.03(5) . . ? C125' H126' 2.07(4) . . ? C126' H125' 2.08(5) . . ? H122' H123' 2.35(6) . . ? H123' H124' 2.35(6) . . ? H124' H125' 2.35(7) . . ? H124' H402c 2.32(2) . 1_455 ? H124' H602a 2.21(4) . 4_656 ? H125' H126' 2.35(6) . . ? P2 C212 2.814(9) . . ? P2 C216 2.761(8) . . ? P2 C222 2.791(8) . . ? P2 C226 2.838(8) . . ? C211 C213 2.407(11) . . ? C211 C214 2.784(12) . . ? C211 C215 2.397(11) . . ? C211 C221 2.755(10) . . ? C211 Si4 4.038(6) . . ? C211 H212 2.077(7) . . ? C211 H216 2.043(7) . . ? C211 H402b 2.606(7) . . ? C212 C214 2.399(12) . . ? C212 C215 2.766(11) . . ? C212 C216 2.399(11) . . ? C212 H213 2.059(8) . . ? C212 H402b 2.677(7) . . ? C213 C215 2.376(12) . . ? C213 C216 2.757(11) . . ? C213 H212 2.105(9) . . ? C213 H214 2.017(9) . . ? C214 C216 2.408(12) . . ? C214 H213 2.032(9) . . ? C214 H215 2.080(9) . . ? C215 H214 2.054(9) . . ? C215 H216 2.058(9) . . ? C216 Si4 3.827(8) . . ? C216 H215 2.042(8) . . ? C221 C223 2.419(10) . . ? C221 C224 2.762(12) . . ? C221 C225 2.408(12) . . ? C221 H222 2.043(7) . . ? C221 H226 2.052(7) . . ? C222 C224 2.371(14) . . ? C222 C225 2.752(12) . . ? C222 C226 2.369(11) . . ? C222 H223 2.078(8) . . ? C223 C225 2.372(12) . . ? C223 C226 2.749(11) . . ? C223 H222 2.082(10) . . ? C223 H224 2.011(10) . . ? C224 C226 2.373(12) . . ? C224 H223 2.021(10) . . ? C224 H225 2.080(10) . . ? C225 H224 2.024(9) . . ? C225 H226 2.067(9) . . ? C226 H225 2.054(8) . . ? C1 C3 2.356(9) . . ? C1 C4 2.614(9) . . ? C1 C5 2.540(9) . . ? C1 C7 2.829(10) . . ? C2 C4 2.433(9) . . ? C2 C6 2.499(9) . . ? C2 C7 2.493(10) . . ? C2 H3 2.294(6) . . ? C2 H6 2.599(6) . . ? C3 Si4 2.812(7) . . ? C3 C5 2.594(9) . . ? C3 H6 2.664(6) . . ? C4 C401 2.963(10) . . ? C4 H3 2.115(6) . . ? Si4 H216 3.766(2) . . ? Si4 H3 2.748(2) . . ? Si4 H401a 2.430(2) . . ? Si4 H401b 2.430(2) . . ? Si4 H401c 2.334(2) . . ? Si4 H402a 2.366(2) . . ? Si4 H402b 2.366(2) . . ? Si4 H402c 2.444(2) . . ? Si4 H403a 2.378(2) . . ? Si4 H403b 2.378(2) . . ? Si4 H403c 2.409(2) . . ? C401 C403 2.987(12) . . ? C403 H3 2.669(9) . . ? C5 Si6 2.915(7) . . ? C5 O7 2.375(9) . . ? C5 H6 2.059(6) . . ? C6 C601 2.951(11) . . ? C6 C7 2.518(10) . . ? C6 O7 2.879(9) . . ? Si6 Si6 4.983(4) . 3_767 ? Si6 C7 3.375(7) . . ? Si6 O7 2.993(6) . . ? Si6 H6 3.687(2) . 3_767 ? Si6 H6 2.641(3) . . ? Si6 H601a 2.412(3) . . ? Si6 H601a 3.601(3) . 3_767 ? Si6 H601b 2.413(3) . . ? Si6 H601c 2.313(2) . . ? Si6 H602a 2.380(2) . . ? Si6 H602b 2.378(2) . . ? Si6 H602c 2.425(3) . . ? Si6 H603a 2.395(2) . . ? Si6 H603b 2.397(2) . . ? Si6 H603c 2.419(2) . . ? C601 C602 2.990(13) . . ? O7 H602b 2.538(6) . . ? O7 H603a 2.483(5) . . ? H01a H01b 1.5514(6) . . ? H01a H01c 1.5389(4) . . ? H01b H01c 1.5389(4) . . ? H02a H02b 1.5512(8) . . ? H02a H02c 1.5326(4) . . ? H02b H02c 1.5326(4) . . ? H113 H114 2.1825(5) . . ? H114 H115 2.2818(12) . . ? H115 H116 2.3597(5) . . ? H212 H213 2.3983(10) . . ? H213 H214 2.3291(8) . . ? H214 H215 2.3846(6) . . ? H215 H216 2.3529(10) . . ? H216 H403a 2.3837(6) . . ? H223 H224 2.3171(10) . . ? H224 H225 2.3691(5) . . ? H225 H226 2.3540(6) . . ? H3 H403b 2.1919(11) . . ? H3 H6 2.2616(5) . . ? H401a H401b 1.5513(5) . . ? H401a H401c 1.5655(4) . . ? H401b H401c 1.5655(7) . . ? H402a H402b 1.5514(6) . . ? H402a H402c 1.5389(6) . . ? H402b H402c 1.5389(7) . . ? H403a H403b 1.5513(4) . . ? H403a H403c 1.5465(6) . . ? H403b H403c 1.5465(4) . . ? H6 H603b 2.2639(12) . 3_767 ? H601a H601b 1.5514(5) . . ? H601a H601c 1.5660(5) . . ? H601b H601c 1.5660(4) . . ? H602a H602b 1.5513(6) . . ? H602a H602c 1.5442(4) . . ? H602b H602c 1.5442(4) . . ? H603a H603b 1.5513(8) . . ? H603a H603c 1.5479(4) . . ? H603b H603c 1.5479(5) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC Ru2 Ru1 Ru5 88.59(3) . . . ? Ru2 Ru1 C11 147.0(3) . . . ? Ru2 Ru1 S1 95.64(5) . . . ? Ru2 Ru1 P1 51.92(6) . . . ? Ru2 Ru1 C1 47.89(17) . . . ? Ru2 Ru1 C2 73.36(13) . . . ? Ru2 Ru1 C5 89.64(14) . . . ? Ru2 Ru1 C7 95.3(2) . . . ? Ru5 Ru1 C11 123.3(3) . . . ? Ru5 Ru1 S1 51.12(5) . . . ? Ru5 Ru1 P1 138.14(6) . . . ? Ru5 Ru1 C1 46.33(16) . . . ? Ru5 Ru1 C2 45.74(13) . . . ? Ru5 Ru1 C5 69.90(14) . . . ? Ru5 Ru1 C7 100.3(2) . . . ? C11 Ru1 S1 98.7(3) . . . ? C11 Ru1 P1 95.1(3) . . . ? C11 Ru1 C1 163.5(3) . . . ? C11 Ru1 C2 133.7(3) . . . ? C11 Ru1 C5 107.9(3) . . . ? C11 Ru1 C7 87.5(3) . . . ? S1 Ru1 P1 112.50(8) . . . ? S1 Ru1 C1 83.07(15) . . . ? S1 Ru1 C2 95.94(13) . . . ? S1 Ru1 C5 120.48(15) . . . ? S1 Ru1 C7 148.9(2) . . . ? P1 Ru1 C1 99.33(18) . . . ? P1 Ru1 C2 118.96(14) . . . ? P1 Ru1 C5 116.68(15) . . . ? P1 Ru1 C7 97.1(2) . . . ? C1 Ru1 C2 30.3(2) . . . ? C1 Ru1 C5 58.2(2) . . . ? C1 Ru1 C7 82.9(3) . . . ? C2 Ru1 C5 30.41(19) . . . ? C2 Ru1 C7 59.8(3) . . . ? C5 Ru1 C7 30.8(3) . . . ? Ru1 Ru2 Ru3 91.52(3) . . . ? Ru1 Ru2 C21 148.3(3) . . . ? Ru1 Ru2 C22 98.8(3) . . . ? Ru1 Ru2 S2 93.19(5) . . . ? Ru1 Ru2 P1 49.20(6) . . . ? Ru1 Ru2 C1 50.66(17) . . . ? Ru3 Ru2 C21 115.8(3) . . . ? Ru3 Ru2 C22 105.6(3) . . . ? Ru3 Ru2 S2 53.09(5) . . . ? Ru3 Ru2 P1 138.17(6) . . . ? Ru3 Ru2 C1 47.08(18) . . . ? C21 Ru2 C22 89.3(4) . . . ? C21 Ru2 S2 91.3(3) . . . ? C21 Ru2 P1 99.7(3) . . . ? C21 Ru2 C1 160.9(3) . . . ? C22 Ru2 S2 156.0(3) . . . ? C22 Ru2 P1 95.6(3) . . . ? C22 Ru2 C1 88.3(3) . . . ? S2 Ru2 P1 107.89(7) . . . ? S2 Ru2 C1 83.29(16) . . . ? P1 Ru2 C1 99.39(19) . . . ? Ru2 Ru3 Ru4 93.87(4) . . . ? Ru2 Ru3 Ru5 91.75(3) . . . ? Ru2 Ru3 C31 134.2(2) . . . ? Ru2 Ru3 C32 78.9(2) . . . ? Ru2 Ru3 S2 54.32(5) . . . ? Ru2 Ru3 C1 48.58(18) . . . ? Ru2 Ru3 C4 123.56(18) . . . ? Ru4 Ru3 Ru5 59.255(18) . . . ? Ru4 Ru3 C31 90.6(2) . . . ? Ru4 Ru3 C32 166.7(2) . . . ? Ru4 Ru3 S2 51.02(5) . . . ? Ru4 Ru3 C1 89.16(15) . . . ? Ru4 Ru3 C4 99.45(16) . . . ? Ru5 Ru3 C31 128.5(2) . . . ? Ru5 Ru3 C32 131.4(2) . . . ? Ru5 Ru3 S2 94.06(5) . . . ? Ru5 Ru3 C1 49.27(17) . . . ? Ru5 Ru3 C4 52.50(17) . . . ? C31 Ru3 C32 86.7(3) . . . ? C31 Ru3 S2 96.7(2) . . . ? C31 Ru3 C1 177.2(3) . . . ? C31 Ru3 C4 100.4(3) . . . ? C32 Ru3 S2 116.4(2) . . . ? C32 Ru3 C1 94.1(3) . . . ? C32 Ru3 C4 93.8(3) . . . ? S2 Ru3 C1 85.29(17) . . . ? S2 Ru3 C4 146.01(17) . . . ? C1 Ru3 C4 76.9(3) . . . ? Ru3 Ru4 Ru5 57.38(3) . . . ? Ru3 Ru4 C41 162.1(3) . . . ? Ru3 Ru4 C42 85.0(2) . . . ? Ru3 Ru4 S1 90.72(5) . . . ? Ru3 Ru4 S2 50.28(5) . . . ? Ru3 Ru4 P2 93.90(5) . . . ? Ru5 Ru4 C41 136.0(3) . . . ? Ru5 Ru4 C42 123.8(2) . . . ? Ru5 Ru4 S1 52.46(5) . . . ? Ru5 Ru4 S2 92.07(5) . . . ? Ru5 Ru4 P2 51.26(5) . . . ? C41 Ru4 C42 92.1(4) . . . ? C41 Ru4 S1 92.3(3) . . . ? C41 Ru4 S2 112.4(3) . . . ? C41 Ru4 P2 104.0(3) . . . ? C42 Ru4 S1 175.6(2) . . . ? C42 Ru4 S2 92.9(3) . . . ? C42 Ru4 P2 98.3(3) . . . ? S1 Ru4 S2 85.07(7) . . . ? S1 Ru4 P2 80.94(8) . . . ? S2 Ru4 P2 141.35(6) . . . ? Ru1 Ru5 Ru3 88.13(2) . . . ? Ru1 Ru5 Ru4 91.48(3) . . . ? Ru1 Ru5 C51 94.1(3) . . . ? Ru1 Ru5 S1 50.37(5) . . . ? Ru1 Ru5 P2 130.38(5) . . . ? Ru1 Ru5 C1 47.81(17) . . . ? Ru1 Ru5 C2 61.82(16) . . . ? Ru1 Ru5 C3 98.85(17) . . . ? Ru1 Ru5 C4 118.11(16) . . . ? Ru3 Ru5 Ru4 63.36(3) . . . ? Ru3 Ru5 C51 158.2(2) . . . ? Ru3 Ru5 S1 94.61(5) . . . ? Ru3 Ru5 P2 98.18(5) . . . ? Ru3 Ru5 C1 46.65(17) . . . ? Ru3 Ru5 C2 70.46(16) . . . ? Ru3 Ru5 C3 70.12(17) . . . ? Ru3 Ru5 C4 46.18(16) . . . ? Ru4 Ru5 C51 138.1(2) . . . ? Ru4 Ru5 S1 51.70(5) . . . ? Ru4 Ru5 P2 50.66(5) . . . ? Ru4 Ru5 C1 90.61(16) . . . ? Ru4 Ru5 C2 127.05(16) . . . ? Ru4 Ru5 C3 131.88(17) . . . ? Ru4 Ru5 C4 98.00(16) . . . ? C51 Ru5 S1 103.5(2) . . . ? C51 Ru5 P2 96.9(2) . . . ? C51 Ru5 C1 122.9(3) . . . ? C51 Ru5 C2 91.5(3) . . . ? C51 Ru5 C3 88.1(3) . . . ? C51 Ru5 C4 115.4(3) . . . ? S1 Ru5 P2 80.02(7) . . . ? S1 Ru5 C1 83.61(16) . . . ? S1 Ru5 C2 111.00(17) . . . ? S1 Ru5 C3 147.13(17) . . . ? S1 Ru5 C4 140.69(17) . . . ? P2 Ru5 C1 139.60(17) . . . ? P2 Ru5 C2 164.27(17) . . . ? P2 Ru5 C3 129.68(17) . . . ? P2 Ru5 C4 100.15(16) . . . ? C1 Ru5 C2 37.1(2) . . . ? C1 Ru5 C3 64.6(2) . . . ? C1 Ru5 C4 70.9(2) . . . ? C2 Ru5 C3 37.0(2) . . . ? C2 Ru5 C4 64.2(2) . . . ? C3 Ru5 C4 36.5(2) . . . ? Ru1 C11 O11 176.3(9) . . . ? Ru2 C21 O21 178.0(8) . . . ? Ru2 C22 O22 175.6(8) . . . ? Ru3 C31 O31 172.6(7) . . . ? Ru3 C32 O32 177.0(7) . . . ? Ru4 C41 O41 179.6(8) . . . ? Ru4 C42 O42 176.6(7) . . . ? Ru5 C51 O51 173.6(7) . . . ? Ru1 S1 Ru4 127.84(8) . . . ? Ru1 S1 Ru5 78.52(6) . . . ? Ru1 S1 C01 115.0(3) . . . ? Ru4 S1 Ru5 75.84(6) . . . ? Ru4 S1 C01 117.1(3) . . . ? Ru5 S1 C01 123.5(3) . . . ? S1 C01 H01a 109.6(6) . . . ? S1 C01 H01b 109.0(5) . . . ? S1 C01 H01c 116.6(7) . . . ? H01a C01 H01b 107.4(8) . . . ? H01a C01 H01c 107.3(7) . . . ? H01b C01 H01c 106.5(8) . . . ? Ru2 S2 Ru3 72.59(5) . . . ? Ru2 S2 Ru4 125.79(8) . . . ? Ru2 S2 C02 117.0(3) . . . ? Ru3 S2 Ru4 78.69(6) . . . ? Ru3 S2 C02 116.5(3) . . . ? Ru4 S2 C02 116.8(3) . . . ? S2 C02 H02a 108.9(6) . . . ? S2 C02 H02b 109.4(6) . . . ? S2 C02 H02c 119.0(6) . . . ? H02a C02 H02b 107.3(8) . . . ? H02a C02 H02c 105.4(8) . . . ? H02b C02 H02c 106.2(7) . . . ? Ru1 P1 Ru2 78.88(8) . . . ? Ru1 P1 C111 121.9(3) . . . ? Ru1 P1 C121 124.1(4) . . . ? Ru1 P1 C121' 101.3(8) . . . ? Ru2 P1 C111 124.8(3) . . . ? Ru2 P1 C121 110.3(3) . . . ? Ru2 P1 C121' 117.9(8) . . . ? C111 P1 C121 98.2(4) . . . ? C111 P1 C121' 107.6(6) . . . ? C121 P1 C121' 24.3(11) . . . ? P1 C111 C112 121.4(8) . . . ? P1 C111 C116 125.0(8) . . . ? C112 C111 C116 113.4(10) . . . ? C111 C112 C113 122.8(11) . . . ? C111 C112 H112 118.8(13) . . . ? C113 C112 H112 118.4(13) . . . ? C112 C113 C114 122.8(15) . . . ? C112 C113 H113 121.0(14) . . . ? C114 C113 H113 114.6(17) . . . ? C113 C114 C115 117.5(14) . . . ? C113 C114 H114 123.8(15) . . . ? C115 C114 H114 118.5(12) . . . ? C114 C115 C116 120.5(11) . . . ? C114 C115 H115 120.4(13) . . . ? C116 C115 H115 118.9(13) . . . ? C111 C116 C115 122.8(12) . . . ? C111 C116 H116 119.3(11) . . . ? C115 C116 H116 117.8(10) . . . ? P1 C121 C122 123.3(7) . . . ? P1 C121 C126 121.3(8) . . . ? P1 C121 C121' 90.7(17) . . . ? P1 C121 C122' 137.2(15) . . . ? C122 C121 C126 115.2(8) . . . ? C122 C121 C121' 140.9(15) . . . ? C122 C121 C122' 84.8(15) . . . ? C126 C121 C121' 38.6(19) . . . ? C126 C121 C122' 42.6(14) . . . ? C121' C121 C122' 81(2) . . . ? C121 C122 C123 121.8(8) . . . ? C121 C122 H122 117.5(13) . . . ? C121 C122 C122' 43.7(10) . . . ? C123 C122 H122 120.7(14) . . . ? C123 C122 C122' 83.2(10) . . . ? H122 C122 C122' 149.4(16) . . . ? C122 C123 C124 121.7(9) . . . ? C122 C123 H123 117.9(12) . . . ? C124 C123 H123 120.4(12) . . . ? C123 C124 C125 118.3(8) . . . ? C123 C124 H124 120.4(13) . . . ? C123 C124 C123' 113.5(14) . . . ? C123 C124 C124' 138.0(10) . . . ? C123 C124 H123' 113.9(19) . . . ? C125 C124 H124 121.3(13) . . . ? C125 C124 C123' 21.9(12) . . . ? C125 C124 C124' 30.7(7) . . . ? C125 C124 H123' 71.2(17) . . . ? H124 C124 C123' 120.5(17) . . . ? H124 C124 C124' 97.8(13) . . . ? H124 C124 H123' 83(2) . . . ? C123' C124 C124' 49.1(13) . . . ? C123' C124 H123' 52(2) . . . ? C124' C124 H123' 85.4(16) . . . ? C124 C125 C126 120.6(8) . . . ? C124 C125 H125 123.9(13) . . . ? C124 C125 C122' 92.1(12) . . . ? C124 C125 C123' 65(4) . . . ? C124 C125 C124' 104.5(18) . . . ? C124 C125 C125' 123.6(12) . . . ? C124 C125 H123' 53(2) . . . ? C126 C125 H125 115.1(13) . . . ? C126 C125 C122' 37.0(11) . . . ? C126 C125 C123' 100(3) . . . ? C126 C125 C124' 117(2) . . . ? C126 C125 C125' 73.8(9) . . . ? C126 C125 H123' 124(2) . . . ? H125 C125 C122' 140.4(17) . . . ? H125 C125 C123' 112(3) . . . ? H125 C125 C124' 39.3(15) . . . ? H125 C125 C125' 66.2(12) . . . ? H125 C125 H123' 100.3(18) . . . ? C122' C125 C123' 66(3) . . . ? C122' C125 C124' 154(2) . . . ? C122' C125 C125' 109.5(14) . . . ? C122' C125 H123' 89(2) . . . ? C123' C125 C124' 140(4) . . . ? C123' C125 C125' 171(4) . . . ? C123' C125 H123' 25(4) . . . ? C124' C125 C125' 44(2) . . . ? C124' C125 H123' 118(3) . . . ? C125' C125 H123' 162(2) . . . ? C121 C126 C125 122.2(9) . . . ? C121 C126 H126 119.2(12) . . . ? C121 C126 C121' 35(2) . . . ? C121 C126 C122' 59.9(15) . . . ? C121 C126 C123' 113.3(11) . . . ? C121 C126 C125' 130.8(11) . . . ? C121 C126 C126' 96.9(12) . . . ? C125 C126 H126 118.6(12) . . . ? C125 C126 C121' 144.8(17) . . . ? C125 C126 C122' 77.2(16) . . . ? C125 C126 C123' 17.5(10) . . . ? C125 C126 C125' 62.9(9) . . . ? C125 C126 C126' 107.2(14) . . . ? H126 C126 C121' 90(2) . . . ? H126 C126 C122' 139(2) . . . ? H126 C126 C123' 125.3(15) . . . ? H126 C126 C125' 77.3(12) . . . ? H126 C126 C126' 63.6(16) . . . ? C121' C126 C122' 94(3) . . . ? C121' C126 C123' 144(2) . . . ? C121' C126 C125' 109(2) . . . ? C121' C126 C126' 66(2) . . . ? C122' C126 C123' 61.2(17) . . . ? C122' C126 C125' 137(2) . . . ? C122' C126 C126' 152(2) . . . ? C123' C126 C125' 80.3(12) . . . ? C123' C126 C126' 124.6(17) . . . ? C125' C126 C126' 46.1(13) . . . ? C125 H125 C123' 20.6(12) . . . ? C125 H125 C124' 64(2) . . . ? C123' H125 C124' 81(3) . . . ? C126 H126 C121' 40.5(15) . . . ? C126 H126 C126' 72.0(15) . . . ? C121' H126 C126' 58.9(17) . . . ? P1 C121' C121 64.9(11) . . . ? P1 C121' C126 146(2) . . . ? P1 C121' H126 117.4(14) . . . ? P1 C121' C122' 114(2) . . . ? P1 C121' C126' 128(2) . . . ? C121 C121' C126 107(4) . . . ? C121 C121' H126 144(3) . . . ? C121 C121' C122' 63(3) . . . ? C121 C121' C126' 152(3) . . . ? C126 C121' H126 49.2(13) . . . ? C126 C121' C122' 45(2) . . . ? C126 C121' C126' 76.1(18) . . . ? H126 C121' C122' 86.5(17) . . . ? H126 C121' C126' 59.0(18) . . . ? C122' C121' C126' 117.9(18) . . . ? C121 C122' C122 51.5(11) . . . ? C121 C122' C125 126(2) . . . ? C121 C122' C126 77(2) . . . ? C121 C122' C121' 36.5(13) . . . ? C121 C122' C123' 142(3) . . . ? C121 C122' H122' 89(3) . . . ? C122 C122' C125 111.7(17) . . . ? C122 C122' C126 115(2) . . . ? C122 C122' C121' 82.7(16) . . . ? C122 C122' C123' 112(2) . . . ? C122 C122' H122' 66(3) . . . ? C125 C122' C126 65.7(15) . . . ? C125 C122' C121' 101(2) . . . ? C125 C122' C123' 18.3(10) . . . ? C125 C122' H122' 136(3) . . . ? C126 C122' C121' 41.3(15) . . . ? C126 C122' C123' 82.6(18) . . . ? C126 C122' H122' 158(4) . . . ? C121' C122' C123' 119(2) . . . ? C121' C122' H122' 122(3) . . . ? C123' C122' H122' 118(3) . . . ? C124 C123' C125 93(5) . . . ? C124 C123' C126 117.2(18) . . . ? C124 C123' H125 112(3) . . . ? C124 C123' C122' 104(2) . . . ? C124 C123' C124' 89(2) . . . ? C124 C123' H123' 67(3) . . . ? C125 C123' C126 63(3) . . . ? C125 C123' H125 47(2) . . . ? C125 C123' C122' 96(3) . . . ? C125 C123' C124' 27(2) . . . ? C125 C123' H123' 144(6) . . . ? C126 C123' H125 92.2(14) . . . ? C126 C123' C122' 36.2(13) . . . ? C126 C123' C124' 87.6(15) . . . ? C126 C123' H123' 152(3) . . . ? H125 C123' C122' 127(2) . . . ? H125 C123' C124' 29.0(11) . . . ? H125 C123' H123' 112(3) . . . ? C122' C123' C124' 122(2) . . . ? C122' C123' H123' 117(3) . . . ? C124' C123' H123' 120(4) . . . ? C124 C124' C125 44.8(15) . . . ? C124 C124' H125 104(4) . . . ? C124 C124' C123' 41.5(16) . . . ? C124 C124' C125' 125.4(15) . . . ? C124 C124' H124' 100(4) . . . ? C125 C124' H125 76(3) . . . ? C125 C124' C123' 13.3(13) . . . ? C125 C124' C125' 107(2) . . . ? C125 C124' H124' 132(5) . . . ? H125 C124' C123' 70(3) . . . ? H125 C124' C125' 113(4) . . . ? H125 C124' H124' 85(3) . . . ? C123' C124' C125' 119.9(18) . . . ? C123' C124' H124' 119(5) . . . ? C125' C124' H124' 121(4) . . . ? C125 C125' C126 43.3(7) . . . ? C125 C125' C124' 28.9(10) . . . ? C125 C125' C126' 86.7(15) . . . ? C125 C125' H125' 151(3) . . . ? C126 C125' C124' 71.8(14) . . . ? C126 C125' C126' 44.6(12) . . . ? C126 C125' H125' 164(4) . . . ? C124' C125' C126' 116(2) . . . ? C124' C125' H125' 123(3) . . . ? C126' C125' H125' 122(3) . . . ? C126 C126' H126 44.4(11) . . . ? C126 C126' C121' 37.8(13) . . . ? C126 C126' C125' 89.4(17) . . . ? C126 C126' H126' 154(4) . . . ? H126 C126' C121' 62.1(16) . . . ? H126 C126' C125' 95.0(19) . . . ? H126 C126' H126' 120(4) . . . ? C121' C126' C125' 124(2) . . . ? C121' C126' H126' 121(3) . . . ? C125' C126' H126' 114(3) . . . ? C124 H123' C125 56.1(13) . . . ? C124 H123' C123' 61(3) . . . ? C125 H123' C123' 11.0(19) . . . ? Ru4 P2 Ru5 78.07(6) . . . ? Ru4 P2 C211 124.8(2) . . . ? Ru4 P2 C221 115.8(2) . . . ? Ru5 P2 C211 123.7(2) . . . ? Ru5 P2 C221 118.6(2) . . . ? C211 P2 C221 97.6(3) . . . ? P2 C211 C212 121.9(6) . . . ? P2 C211 C216 118.6(6) . . . ? C212 C211 C216 119.4(7) . . . ? C211 C212 C213 119.3(7) . . . ? C211 C212 H212 119.0(8) . . . ? C213 C212 H212 121.7(7) . . . ? C212 C213 C214 121.3(8) . . . ? C212 C213 H213 118.9(8) . . . ? C214 C213 H213 119.8(9) . . . ? C213 C214 C215 119.2(8) . . . ? C213 C214 H214 120.4(9) . . . ? C215 C214 H214 120.3(8) . . . ? C214 C215 C216 120.3(8) . . . ? C214 C215 H215 120.8(9) . . . ? C216 C215 H215 118.8(8) . . . ? C211 C216 C215 120.4(7) . . . ? C211 C216 H216 118.7(8) . . . ? C215 C216 H216 120.9(7) . . . ? P2 C221 C222 119.0(6) . . . ? P2 C221 C226 122.6(5) . . . ? C222 C221 C226 118.3(7) . . . ? C221 C222 C223 120.6(8) . . . ? C221 C222 H222 118.8(8) . . . ? C223 C222 H222 120.6(7) . . . ? C222 C223 C224 119.2(8) . . . ? C222 C223 H223 120.6(9) . . . ? C224 C223 H223 120.2(9) . . . ? C223 C224 C225 121.8(9) . . . ? C223 C224 H224 119.6(9) . . . ? C225 C224 H224 118.6(10) . . . ? C224 C225 C226 118.9(8) . . . ? C224 C225 H225 122.5(9) . . . ? C226 C225 H225 118.5(8) . . . ? C221 C226 C225 121.2(7) . . . ? C221 C226 H226 119.0(7) . . . ? C225 C226 H226 119.8(8) . . . ? Ru1 C1 Ru2 81.4(2) . . . ? Ru1 C1 Ru3 141.4(3) . . . ? Ru1 C1 Ru5 85.9(2) . . . ? Ru1 C1 C2 96.8(4) . . . ? Ru2 C1 Ru3 84.3(2) . . . ? Ru2 C1 Ru5 142.7(3) . . . ? Ru2 C1 C2 141.7(4) . . . ? Ru3 C1 Ru5 84.1(2) . . . ? Ru3 C1 C2 116.0(5) . . . ? Ru5 C1 C2 74.5(4) . . . ? Ru1 C2 Ru5 72.44(15) . . . ? Ru1 C2 C1 52.9(3) . . . ? Ru1 C2 C3 141.8(4) . . . ? Ru1 C2 C5 77.2(3) . . . ? Ru5 C2 C1 68.5(3) . . . ? Ru5 C2 C3 69.4(3) . . . ? Ru5 C2 C5 126.5(4) . . . ? C1 C2 C3 111.7(5) . . . ? C1 C2 C5 122.0(6) . . . ? C3 C2 C5 126.1(6) . . . ? Ru5 C3 C2 73.5(3) . . . ? Ru5 C3 C4 75.3(3) . . . ? Ru5 C3 H3 133.0(4) . . . ? C2 C3 C4 117.5(5) . . . ? C2 C3 H3 128.5(6) . . . ? C4 C3 H3 112.4(5) . . . ? Ru3 C4 Ru5 81.3(2) . . . ? Ru3 C4 C3 114.0(5) . . . ? Ru3 C4 Si4 125.0(3) . . . ? Ru5 C4 C3 68.2(3) . . . ? Ru5 C4 Si4 139.1(3) . . . ? C3 C4 Si4 115.6(4) . . . ? C4 Si4 C401 103.7(3) . . . ? C4 Si4 C402 115.7(3) . . . ? C4 Si4 C403 111.7(3) . . . ? C401 Si4 C402 108.8(4) . . . ? C401 Si4 C403 106.0(4) . . . ? C402 Si4 C403 110.3(4) . . . ? Si4 C401 H401a 114.0(7) . . . ? Si4 C401 H401b 112.3(5) . . . ? Si4 C401 H401c 106.5(6) . . . ? H401a C401 H401b 105.9(8) . . . ? H401a C401 H401c 110.3(7) . . . ? H401b C401 H401c 107.7(8) . . . ? Si4 C402 H402a 109.7(6) . . . ? Si4 C402 H402b 109.3(6) . . . ? Si4 C402 H402c 118.5(6) . . . ? H402a C402 H402b 104.9(7) . . . ? H402a C402 H402c 107.0(7) . . . ? H402b C402 H402c 106.5(8) . . . ? Si4 C403 H403a 110.4(6) . . . ? Si4 C403 H403b 110.3(7) . . . ? Si4 C403 H403c 113.8(7) . . . ? H403a C403 H403b 106.9(8) . . . ? H403a C403 H403c 107.6(8) . . . ? H403b C403 H403c 107.5(7) . . . ? Ru1 C5 C2 72.4(3) . . . ? Ru1 C5 C6 157.1(5) . . . ? Ru1 C5 C7 42.6(3) . . . ? C2 C5 C6 124.9(6) . . . ? C2 C5 C7 111.9(5) . . . ? C6 C5 C7 123.3(6) . . . ? C5 C6 Si6 129.5(6) . . . ? C5 C6 H6 110.0(6) . . . ? Si6 C6 H6 117.8(4) . . . ? C6 Si6 C601 104.0(4) . . . ? C6 Si6 C602 112.6(4) . . . ? C6 Si6 C603 111.6(4) . . . ? C601 Si6 C602 106.5(4) . . . ? C601 Si6 C603 108.3(4) . . . ? C602 Si6 C603 113.2(4) . . . ? Si6 C601 H601a 112.7(7) . . . ? Si6 C601 H601b 112.9(6) . . . ? Si6 C601 H601c 105.6(7) . . . ? H601a C601 H601b 106.7(9) . . . ? H601a C601 H601c 109.3(8) . . . ? H601b C601 H601c 109.6(9) . . . ? Si6 C602 H602a 109.6(8) . . . ? Si6 C602 H602b 110.4(7) . . . ? Si6 C602 H602c 115.5(7) . . . ? H602a C602 H602b 106.0(8) . . . ? H602a C602 H602c 106.8(9) . . . ? H602b C602 H602c 108.1(10) . . . ? Si6 C603 H603a 111.8(6) . . . ? Si6 C603 H603b 112.0(7) . . . ? Si6 C603 H603c 115.1(7) . . . ? H603a C603 H603b 104.9(9) . . . ? H603a C603 H603c 106.2(9) . . . ? H603b C603 H603c 106.2(7) . . . ? Ru1 C7 C5 106.7(5) . . . ? Ru1 C7 O7 132.2(5) . . . ? C5 C7 O7 120.2(6) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 17 _reflns_limit_k_min 0 _reflns_limit_k_max 19 _reflns_limit_l_min -26 _reflns_limit_l_max 26 _reflns_number_total 9551 #ActaC _reflns_number_observed 6386 #ActaC _reflns_observed_criterion refl_observed_if_I____>3.000_sigma(I___) _reflns_d_resolution_high .841 _reflns_d_resolution_low 14.529 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 6.192 _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; B.W.Skelton, A.H.White University of Western Australia Department of Chemistry Nedlands Western Australia 6907 Australia ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone (61)-8-9380-3144 #ActaC _publ_contact_author_fax (61)-8-9380-1005 #ActaC _publ_contact_author_email bws@crystal.uwa.edu.au #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ?