# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1807 ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-10-18 _audit_update_record ? #============================================================================== # (Publishing Staff 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 ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'J.Chem.Soc.,Dalton' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; 'White, Allan H.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_br557 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C25 H14 O10 Ru3' _chemical_formula_moiety ? _chemical_formula_weight 777.59 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P_-1 _symmetry_space_group_name_Hall -p_1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 19.279(2) _cell_length_b 18.672(2) _cell_length_c 7.7598(9) _cell_angle_alpha 90.257(2) _cell_angle_beta 97.639(2) _cell_angle_gamma 99.825(2) _cell_volume 2726.9(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.894 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2 _cell_measurement_theta_max 26 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu 1.693 _exptl_crystal_description prism _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.25 _exptl_crystal_size_rad ? _exptl_crystal_colour dark _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min 0.568 _exptl_absorpt_correction_T_max 0.894 _diffrn_reflns_number 30524 _reflns_number_total 13318 _reflns_Friedel_coverage ? _reflns_number_gt 8703 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.14 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .049 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .046 _refine_ls_wR_factor_ref .049 _refine_ls_goodness_of_fit_ref 1.408 _refine_ls_number_reflns 8703 _refine_ls_number_parameters 773 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max .04 _refine_diff_density_min -1.336 _refine_diff_density_max 1.161 _refine_ls_extinction_method ? _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 100 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 40 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 56 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 12 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru11 .58095(2) 1.11163(2) .82535(7) .0507(2) Uani ? ? 1.00000 ? ? Ru12 .56785(3) 1.22459(2) .58523(7) .0509(3) Uani ? ? 1.00000 ? ? Ru13 .71862(2) 1.17631(2) .76300(7) .0504(3) Uani ? ? 1.00000 ? ? C111 .5773(4) 1.0151(3) .7234(10) .076(4) Uani ? ? 1.00000 ? ? O111 .5767(3) .9602(2) .6663(8) .113(4) Uani ? ? 1.00000 ? ? C112 .6123(4) 1.0907(3) 1.0571(10) .069(4) Uani ? ? 1.00000 ? ? O112 .6278(3) 1.0791(3) 1.1986(7) .097(3) Uani ? ? 1.00000 ? ? C113 .4848(4) 1.0947(3) .8748(9) .071(4) Uani ? ? 1.00000 ? ? O113 .4276(3) 1.0861(3) .9014(8) .101(4) Uani ? ? 1.00000 ? ? C121 .5183(4) 1.2075(3) .3463(9) .068(4) Uani ? ? 1.00000 ? ? O121 .4896(3) 1.1985(3) .2108(7) .105(4) Uani ? ? 1.00000 ? ? C122 .4844(3) 1.2376(3) .6760(9) .065(4) Uani ? ? 1.00000 ? ? O122 .4360(3) 1.2448(3) .7380(7) .093(3) Uani ? ? 1.00000 ? ? C123 .5967(3) 1.3275(3) .5705(8) .065(4) Uani ? ? 1.00000 ? ? O123 .6143(3) 1.3888(2) .5667(8) .112(4) Uani ? ? 1.00000 ? ? C131 .7270(4) 1.0855(3) .6543(9) .068(4) Uani ? ? 1.00000 ? ? O131 .7332(3) 1.0327(3) .5904(8) .103(4) Uani ? ? 1.00000 ? ? C132 .8119(4) 1.2284(4) .7266(10) .077(4) Uani ? ? 1.00000 ? ? O132 .8666(3) 1.2543(3) .7115(9) .114(4) Uani ? ? 1.00000 ? ? C133 .7567(3) 1.1493(3) .9822(9) .060(4) Uani ? ? 1.00000 ? ? O133 .7800(3) 1.1347(3) 1.1158(7) .084(3) Uani ? ? 1.00000 ? ? C11 .6232(3) 1.2179(3) .8347(7) .045(3) Uani ? ? 1.00000 ? ? C12 .6820(3) 1.2654(3) .8980(7) .043(3) Uani ? ? 1.00000 ? ? C13 .7108(3) 1.3298(3) .9751(7) .045(3) Uani ? ? 1.00000 ? ? C1311 .7876(3) 1.3603(3) .9792(8) .051(3) Uani ? ? 1.00000 ? ? C1312 .8389(3) 1.3404(3) 1.0996(10) .064(4) Uani ? ? 1.00000 ? ? C1313 .9095(4) 1.3693(4) 1.0984(12) .080(5) Uani ? ? 1.00000 ? ? C1314 .9305(4) 1.4177(4) .9795(13) .085(5) Uani ? ? 1.00000 ? ? C1315 .8808(5) 1.4383(4) .8611(15) .103(6) Uani ? ? 1.00000 ? ? C1316 .8098(4) 1.4104(4) .8594(11) .074(4) Uani ? ? 1.00000 ? ? C1321 .6654(3) 1.3759(3) 1.0469(7) .046(3) Uani ? ? 1.00000 ? ? C1322 .6948(4) 1.4433(3) 1.1271(9) .063(4) Uani ? ? 1.00000 ? ? C1323 .6526(4) 1.4886(4) 1.1835(10) .075(4) Uani ? ? 1.00000 ? ? C1324 .5799(4) 1.4666(4) 1.1650(11) .076(5) Uani ? ? 1.00000 ? ? C1325 .5503(4) 1.4009(4) 1.0914(10) .071(4) Uani ? ? 1.00000 ? ? C1326 .5929(3) 1.3549(3) 1.0352(9) .058(3) Uani ? ? 1.00000 ? ? O14 .6656(2) 1.2041(2) .5233(5) .059(2) Uani ? ? 1.00000 ? ? C15 .7010(4) 1.2442(4) .4047(10) .088(5) Uani ? ? 1.00000 ? ? Ru21 .10663(2) .09086(2) .24021(6) .0452(2) Uani ? ? 1.00000 ? ? Ru22 .07198(2) .19762(2) -.00256(6) .0472(2) Uani ? ? 1.00000 ? ? Ru23 .23464(2) .17610(2) .16383(6) .0440(2) Uani ? ? 1.00000 ? ? C211 .1159(3) -.0034(3) .1491(9) .064(4) Uani ? ? 1.00000 ? ? O211 .1223(3) -.0585(2) .0973(8) .098(3) Uani ? ? 1.00000 ? ? C212 .1497(3) .0776(3) .4711(9) .062(4) Uani ? ? 1.00000 ? ? O212 .1723(3) .0684(3) .6087(7) .095(3) Uani ? ? 1.00000 ? ? C213 .0133(3) .0571(3) .2995(8) .060(3) Uani ? ? 1.00000 ? ? O213 -.0417(2) .0371(3) .3299(7) .095(3) Uani ? ? 1.00000 ? ? C221 .0209(4) .1723(3) -.2387(10) .067(4) Uani ? ? 1.00000 ? ? O221 -.0088(3) .1575(3) -.3697(7) .103(4) Uani ? ? 1.00000 ? ? C222 -.0131(3) .1980(3) .0917(8) .055(3) Uani ? ? 1.00000 ? ? O222 -.0632(2) .1981(2) .1518(7) .085(3) Uani ? ? 1.00000 ? ? C223 .0870(3) .3021(3) -.0128(8) .059(3) Uani ? ? 1.00000 ? ? O223 .0977(3) .3632(2) -.0098(7) .090(3) Uani ? ? 1.00000 ? ? C231 .2563(3) .0903(3) .0596(9) .058(3) Uani ? ? 1.00000 ? ? O231 .2713(2) .0398(2) .0006(7) .085(3) Uani ? ? 1.00000 ? ? C232 .3164(3) .2447(3) .1120(9) .065(4) Uani ? ? 1.00000 ? ? O232 .3654(3) .2816(3) .0825(8) .097(3) Uani ? ? 1.00000 ? ? C233 .2846(3) .1584(3) .3777(8) .054(3) Uani ? ? 1.00000 ? ? O233 .3165(3) .1475(2) .5050(7) .088(3) Uani ? ? 1.00000 ? ? C21 .1319(2) .1994(3) .2438(7) .040(3) Uani ? ? 1.00000 ? ? C22 .1843(3) .2549(3) .3018(7) .041(3) Uani ? ? 1.00000 ? ? C23 .2039(3) .3213(3) .3773(7) .044(3) Uani ? ? 1.00000 ? ? C2311 .2783(3) .3619(3) .3809(8) .048(3) Uani ? ? 1.00000 ? ? C2312 .3325(3) .3478(3) .5015(9) .056(3) Uani ? ? 1.00000 ? ? C2313 .4003(4) .3859(4) .4990(12) .072(5) Uani ? ? 1.00000 ? ? C2314 .4149(4) .4371(4) .3812(14) .085(5) Uani ? ? 1.00000 ? ? C2315 .3620(5) .4513(4) .2597(13) .082(5) Uani ? ? 1.00000 ? ? C2316 .2936(4) .4144(4) .2624(10) .070(4) Uani ? ? 1.00000 ? ? C2321 .1516(3) .3571(3) .4556(7) .048(3) Uani ? ? 1.00000 ? ? C2322 .1707(4) .4284(3) .5232(9) .066(4) Uani ? ? 1.00000 ? ? C2323 .1209(5) .4624(4) .5906(10) .081(5) Uani ? ? 1.00000 ? ? C2324 .0537(5) .4268(5) .5927(11) .084(5) Uani ? ? 1.00000 ? ? C2325 .0342(4) .3563(5) .5314(10) .076(5) Uani ? ? 1.00000 ? ? C2326 .0832(3) .3216(4) .4659(9) .058(4) Uani ? ? 1.00000 ? ? O24 .17230(19) .1923(2) -.0728(5) .053(2) Uani ? ? 1.00000 ? ? C25 .2000(4) .2346(4) -.2033(10) .083(5) Uani ? ? 1.00000 ? ? H1 .549(3) 1.124(3) .613(5) .065(16) Uiso ? ? 1.00000 ? ? H1312 .822(3) 1.309(3) 1.176(8) .07(2) Uiso ? ? 1.00000 ? ? H1313 .943(3) 1.350(3) 1.175(8) .08(2) Uiso ? ? 1.00000 ? ? H1314 .978(3) 1.439(3) .972(8) .068(18) Uiso ? ? 1.00000 ? ? H1315 .888(3) 1.469(3) .794(8) .07(2) Uiso ? ? 1.00000 ? ? H1316 .779(3) 1.422(3) .801(8) .07(2) Uiso ? ? 1.00000 ? ? H1322 .740(3) 1.455(3) 1.136(7) .050(17) Uiso ? ? 1.00000 ? ? H1323 .673(3) 1.536(3) 1.226(7) .067(18) Uiso ? ? 1.00000 ? ? H1324 .553(3) 1.498(3) 1.196(9) .09(2) Uiso ? ? 1.00000 ? ? H1325 .501(4) 1.385(4) 1.084(9) .10(3) Uiso ? ? 1.00000 ? ? H1326 .575(3) 1.309(3) .990(7) .048(15) Uiso ? ? 1.00000 ? ? H15a .71663 1.29273 .44957 .11400 Uiso ? ? 1.00000 ? ? H15b .66885 1.24553 .29968 .11400 Uiso ? ? 1.00000 ? ? H15c .74005 1.22357 .38131 .11400 Uiso ? ? 1.00000 ? ? H2 .058(3) .099(3) .008(7) .077(18) Uiso ? ? 1.00000 ? ? H2312 .319(3) .306(3) .573(7) .063(18) Uiso ? ? 1.00000 ? ? H2313 .424(3) .375(3) .583(8) .05(2) Uiso ? ? 1.00000 ? ? H2314 .468(4) .459(4) .415(9) .11(3) Uiso ? ? 1.00000 ? ? H2315 .369(4) .479(4) .200(9) .08(3) Uiso ? ? 1.00000 ? ? H2316 .261(3) .425(3) .176(7) .054(18) Uiso ? ? 1.00000 ? ? H2322 .219(3) .454(3) .502(7) .051(16) Uiso ? ? 1.00000 ? ? H2323 .143(4) .510(4) .668(10) .11(3) Uiso ? ? 1.00000 ? ? H2324 .025(3) .446(3) .662(8) .068(19) Uiso ? ? 1.00000 ? ? H2325 -.010(4) .333(4) .559(10) .10(3) Uiso ? ? 1.00000 ? ? H2326 .064(3) .276(3) .424(8) .07(2) Uiso ? ? 1.00000 ? ? H25a .21685 .28326 -.15957 .12100 Uiso ? ? 1.00000 ? ? H25b .23968 .21544 -.23650 .12100 Uiso ? ? 1.00000 ? ? H25c .16538 .23425 -.30127 .12100 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru11 .0546(3) .0344(2) .0598(3) .0019(2) .0035(2) -.0015(2) Ru12 .0544(3) .0415(2) .0562(3) .0124(2) .0004(2) -.0014(2) Ru13 .0484(3) .0387(2) .0671(4) .0148(2) .0094(2) -.0046(2) C111 .090(5) .047(4) .086(6) .007(3) -.002(4) -.008(4) O111 .149(5) .048(3) .138(5) .009(3) .016(4) -.029(3) C112 .083(5) .052(4) .062(5) -.000(3) -.005(4) .004(3) O112 .117(5) .087(4) .075(4) -.000(3) -.006(3) .008(3) C113 .073(5) .055(4) .081(5) -.004(3) .010(4) .003(3) O113 .064(3) .109(4) .126(5) -.010(3) .029(3) .006(3) C121 .091(5) .059(4) .054(4) .016(3) .004(4) .001(3) O121 .130(5) .102(4) .070(4) .019(3) -.028(3) -.010(3) C122 .057(4) .063(4) .071(5) .010(3) -.004(4) .000(3) O122 .064(3) .113(4) .110(5) .036(3) .013(3) .002(3) C123 .083(5) .053(4) .060(4) .023(3) -.001(3) .001(3) O123 .168(6) .044(3) .118(5) .016(3) .003(4) .002(3) C131 .077(5) .054(4) .079(5) .028(3) .006(4) -.004(3) O131 .127(5) .070(3) .119(5) .047(3) .004(4) -.029(3) C132 .057(4) .077(5) .102(6) .023(4) .017(4) -.013(4) O132 .072(4) .103(4) .175(7) .002(3) .057(4) -.013(4) C133 .048(4) .057(4) .076(5) .019(3) .004(3) -.004(3) O133 .078(3) .086(3) .088(4) .031(3) -.010(3) -.006(3) C11 .038(3) .043(3) .056(4) .012(2) .010(3) -.006(2) C12 .043(3) .037(3) .052(4) .013(2) .010(3) .002(2) C13 .043(3) .036(3) .055(4) .009(2) .003(3) .000(2) C1311 .037(3) .031(3) .084(5) .005(2) .006(3) -.006(3) C1312 .056(4) .055(4) .081(5) .009(3) .006(4) .006(4) C1313 .048(4) .064(4) .124(7) .016(3) -.010(4) -.001(4) C1314 .042(4) .059(4) .151(8) -.000(3) .008(5) -.008(5) C1315 .070(6) .069(5) .173(10) .006(4) .040(6) .051(6) C1316 .052(4) .064(4) .105(7) .009(3) .003(4) .019(4) C1321 .044(3) .038(3) .057(4) .011(2) .005(3) -.002(2) C1322 .052(4) .053(4) .081(5) .008(3) .001(4) -.019(3) C1323 .082(5) .049(4) .094(6) .011(4) .015(4) -.023(4) C1324 .078(5) .065(4) .093(6) .024(4) .023(4) -.018(4) C1325 .054(4) .072(5) .093(6) .012(3) .026(4) -.007(4) C1326 .049(4) .053(4) .072(5) .007(3) .009(3) -.017(3) O14 .068(3) .053(2) .062(3) .017(2) .020(2) .005(2) C15 .106(6) .092(5) .080(6) .035(4) .039(5) .008(4) Ru21 .0424(3) .0355(2) .0566(3) .00459(18) .0059(2) -.0000(2) Ru22 .0428(3) .0452(2) .0539(3) .0132(2) .0013(2) -.0008(2) Ru23 .0368(2) .0383(2) .0586(3) .01058(17) .0076(2) -.0028(2) C211 .053(4) .049(4) .085(5) .004(3) -.001(3) -.000(3) O211 .089(4) .054(3) .146(5) .017(2) -.001(3) -.037(3) C212 .060(4) .053(3) .067(5) -.001(3) .002(3) .009(3) O212 .092(4) .103(4) .078(4) .002(3) -.010(3) .016(3) C213 .062(4) .054(4) .061(4) -.000(3) .007(3) .008(3) O213 .057(3) .104(4) .117(5) -.013(3) .026(3) .022(3) C221 .065(4) .068(4) .066(5) .016(3) -.005(4) -.004(3) O221 .110(4) .123(5) .067(4) .021(3) -.020(3) -.018(3) C222 .044(3) .049(3) .072(5) .011(3) .002(3) -.006(3) O222 .051(3) .079(3) .131(5) .018(2) .025(3) -.008(3) C223 .058(4) .056(4) .066(4) .024(3) -.000(3) .005(3) O223 .105(4) .050(3) .112(4) .021(3) -.005(3) .008(3) C231 .048(4) .049(3) .079(5) .014(3) .007(3) -.003(3) O231 .084(3) .060(3) .120(4) .027(2) .024(3) -.017(3) C232 .049(4) .065(4) .087(5) .016(3) .022(4) -.013(3) O232 .065(3) .086(3) .144(5) -.011(3) .056(3) -.008(3) C233 .046(3) .052(3) .063(4) .015(3) -.005(3) -.011(3) O233 .079(3) .078(3) .099(4) .025(3) -.028(3) -.002(3) C21 .032(3) .042(3) .051(3) .011(2) .011(2) .002(2) C22 .039(3) .041(3) .045(3) .013(2) .005(2) -.003(2) C23 .040(3) .036(3) .058(4) .012(2) .005(3) .004(2) C2311 .048(3) .035(3) .061(4) .010(2) .007(3) -.006(3) C2312 .047(4) .045(3) .073(5) .008(3) .003(3) -.003(3) C2313 .050(4) .069(5) .094(7) .013(4) .000(4) -.017(4) C2314 .060(5) .062(5) .130(8) -.009(4) .030(5) -.020(5) C2315 .100(7) .057(5) .084(6) -.017(4) .033(5) -.000(4) C2316 .074(5) .053(4) .077(5) .003(3) .005(4) .005(4) C2321 .053(4) .049(3) .046(4) .022(3) .001(3) -.003(3) C2322 .075(5) .055(4) .073(5) .025(3) .010(4) -.007(3) C2323 .100(6) .076(5) .077(6) .046(5) .003(5) -.021(4) C2324 .088(6) .112(7) .069(5) .066(5) .009(5) -.003(5) C2325 .064(5) .105(6) .066(5) .033(4) .013(4) .001(4) C2326 .051(4) .064(4) .061(4) .016(3) .009(3) -.002(3) O24 .049(2) .061(2) .053(3) .0139(18) .0117(19) .007(2) C25 .087(5) .095(5) .078(5) .026(4) .036(4) .026(4) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru11 Ru12 . . 2.8418(7) ? Ru11 Ru13 . . 2.8266(7) ? Ru11 C111 . . 1.951(7) ? Ru11 C112 . . 1.884(7) ? Ru11 C113 . . 1.916(8) ? Ru11 C11 . . 2.010(5) ? Ru11 H1 . . 1.71(4) ? Ru12 Ru13 . . 3.3171(7) ? Ru12 C121 . . 1.968(7) ? Ru12 C122 . . 1.891(7) ? Ru12 C123 . . 1.916(6) ? Ru12 C11 . . 2.097(5) ? Ru12 O14 . . 2.100(4) ? Ru12 H1 . . 1.87(5) ? Ru13 C131 . . 1.931(7) ? Ru13 C132 . . 1.949(7) ? Ru13 C133 . . 1.867(7) ? Ru13 C11 . . 2.248(6) ? Ru13 C12 . . 2.223(5) ? Ru13 O14 . . 2.111(4) ? C111 O111 . . 1.114(8) ? C112 O112 . . 1.131(9) ? C113 O113 . . 1.134(9) ? C121 O121 . . 1.119(9) ? C122 O122 . . 1.131(9) ? C123 O123 . . 1.139(8) ? C131 O131 . . 1.133(9) ? C132 O132 . . 1.104(9) ? C133 O133 . . 1.128(9) ? C11 C12 . . 1.349(6) ? C12 C13 . . 1.337(7) ? C13 C1311 . . 1.490(7) ? C13 C1321 . . 1.482(8) ? C1311 C1312 . . 1.367(9) ? C1311 C1316 . . 1.377(10) ? C1312 C1313 . . 1.377(9) ? C1312 H1312 . . .89(6) ? C1313 C1314 . . 1.347(12) ? C1313 H1313 . . .94(6) ? C1314 C1315 . . 1.343(13) ? C1314 H1314 . . .94(6) ? C1315 C1316 . . 1.378(11) ? C1315 H1315 . . .78(6) ? C1316 H1316 . . .76(6) ? C1321 C1322 . . 1.396(8) ? C1321 C1326 . . 1.377(8) ? C1322 C1323 . . 1.376(11) ? C1322 H1322 . . .86(5) ? C1323 C1324 . . 1.379(11) ? C1323 H1323 . . .94(5) ? C1324 C1325 . . 1.351(10) ? C1324 H1324 . . .90(7) ? C1325 C1326 . . 1.392(10) ? C1325 H1325 . . .93(7) ? C1326 H1326 . . .92(5) ? O14 C15 . . 1.368(9) ? C15 H15a . . .954(7) ? C15 H15b . . .959(7) ? C15 H15c . . .940(9) ? Ru21 Ru22 . . 2.8501(7) ? Ru21 Ru23 . . 2.8340(6) ? Ru21 C211 . . 1.938(6) ? Ru21 C212 . . 1.907(7) ? Ru21 C213 . . 1.920(7) ? Ru21 C21 . . 2.002(5) ? Ru21 H2 . . 1.94(5) ? Ru22 Ru23 . . 3.3198(7) ? Ru22 C221 . . 1.977(7) ? Ru22 C222 . . 1.884(7) ? Ru22 C223 . . 1.926(6) ? Ru22 C21 . . 2.095(5) ? Ru22 O24 . . 2.096(4) ? Ru22 H2 . . 1.82(5) ? Ru23 C231 . . 1.924(6) ? Ru23 C232 . . 1.942(6) ? Ru23 C233 . . 1.865(6) ? Ru23 C21 . . 2.262(5) ? Ru23 C22 . . 2.238(5) ? Ru23 O24 . . 2.110(4) ? C211 O211 . . 1.135(8) ? C212 O212 . . 1.124(9) ? C213 O213 . . 1.118(8) ? C221 O221 . . 1.107(9) ? C222 O222 . . 1.126(8) ? C223 O223 . . 1.124(7) ? C231 O231 . . 1.142(8) ? C232 O232 . . 1.120(8) ? C233 O233 . . 1.131(8) ? C21 C22 . . 1.346(6) ? C22 C23 . . 1.341(7) ? C23 C2311 . . 1.499(7) ? C23 C2321 . . 1.491(8) ? C2311 C2312 . . 1.369(8) ? C2311 C2316 . . 1.370(9) ? C2312 C2313 . . 1.380(9) ? C2312 H2312 . . .98(5) ? C2313 C2314 . . 1.346(13) ? C2313 H2313 . . .79(6) ? C2314 C2315 . . 1.356(13) ? C2314 H2314 . . 1.03(7) ? C2315 C2316 . . 1.381(12) ? C2315 H2315 . . .71(7) ? C2316 H2316 . . .90(5) ? C2321 C2322 . . 1.399(8) ? C2321 C2326 . . 1.385(8) ? C2322 C2323 . . 1.393(12) ? C2322 H2322 . . 1.01(5) ? C2323 C2324 . . 1.354(12) ? C2323 H2323 . . 1.06(7) ? C2324 C2325 . . 1.369(12) ? C2324 H2324 . . .93(7) ? C2325 C2326 . . 1.380(12) ? C2325 H2325 . . .94(7) ? C2326 H2326 . . .90(6) ? O24 C25 . . 1.392(9) ? C25 H25a . . .956(7) ? C25 H25b . . .961(8) ? C25 H25c . . .942(7) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published Ru12 Ru11 Ru13 . . . 71.631(18) ? Ru12 Ru11 C111 . . . 115.8(2) ? Ru12 Ru11 C112 . . . 144.73(18) ? Ru12 Ru11 C113 . . . 97.5(2) ? Ru12 Ru11 C11 . . . 47.50(15) ? Ru12 Ru11 H1 . . . 39.5(16) ? Ru13 Ru11 C111 . . . 99.1(2) ? Ru13 Ru11 C112 . . . 93.1(2) ? Ru13 Ru11 C113 . . . 164.5(2) ? Ru13 Ru11 C11 . . . 52.13(16) ? Ru13 Ru11 H1 . . . 89.7(16) ? C111 Ru11 C112 . . . 97.6(3) ? C111 Ru11 C113 . . . 95.7(3) ? C111 Ru11 C11 . . . 147.9(3) ? C111 Ru11 H1 . . . 78.7(17) ? C112 Ru11 C113 . . . 89.7(3) ? C112 Ru11 C11 . . . 97.9(2) ? C112 Ru11 H1 . . . 175.7(16) ? C113 Ru11 C11 . . . 112.3(2) ? C113 Ru11 H1 . . . 88.4(17) ? C11 Ru11 H1 . . . 86.4(16) ? Ru11 Ru12 Ru13 . . . 53.972(15) ? Ru11 Ru12 C121 . . . 123.26(18) ? Ru11 Ru12 C122 . . . 88.1(2) ? Ru11 Ru12 C123 . . . 139.82(19) ? Ru11 Ru12 C11 . . . 44.95(13) ? Ru11 Ru12 O14 . . . 83.93(11) ? Ru11 Ru12 H1 . . . 35.6(12) ? Ru13 Ru12 C121 . . . 129.5(2) ? Ru13 Ru12 C122 . . . 132.9(2) ? Ru13 Ru12 C123 . . . 101.0(2) ? Ru13 Ru12 C11 . . . 41.96(15) ? Ru13 Ru12 O14 . . . 38.15(11) ? Ru13 Ru12 H1 . . . 72.9(15) ? C121 Ru12 C122 . . . 93.0(3) ? C121 Ru12 C123 . . . 96.9(3) ? C121 Ru12 C11 . . . 166.9(2) ? C121 Ru12 O14 . . . 94.8(3) ? C121 Ru12 H1 . . . 87.8(12) ? C122 Ru12 C123 . . . 91.3(3) ? C122 Ru12 C11 . . . 92.2(3) ? C122 Ru12 O14 . . . 171.0(2) ? C122 Ru12 H1 . . . 92.3(16) ? C123 Ru12 C11 . . . 95.0(2) ? C123 Ru12 O14 . . . 92.1(2) ? C123 Ru12 H1 . . . 173.9(14) ? C11 Ru12 O14 . . . 79.22(19) ? C11 Ru12 H1 . . . 80.0(12) ? O14 Ru12 H1 . . . 83.6(16) ? Ru11 Ru13 Ru12 . . . 54.397(16) ? Ru11 Ru13 C131 . . . 88.2(2) ? Ru11 Ru13 C132 . . . 175.3(2) ? Ru11 Ru13 C133 . . . 90.34(18) ? Ru11 Ru13 C11 . . . 44.88(12) ? Ru11 Ru13 C12 . . . 77.17(12) ? Ru11 Ru13 O14 . . . 84.12(11) ? Ru12 Ru13 C131 . . . 108.2(2) ? Ru12 Ru13 C132 . . . 123.1(2) ? Ru12 Ru13 C133 . . . 136.8(2) ? Ru12 Ru13 C11 . . . 38.58(14) ? Ru12 Ru13 C12 . . . 63.24(13) ? Ru12 Ru13 O14 . . . 37.92(12) ? C131 Ru13 C132 . . . 96.4(3) ? C131 Ru13 C133 . . . 92.8(3) ? C131 Ru13 C11 . . . 131.0(2) ? C131 Ru13 C12 . . . 165.4(2) ? C131 Ru13 O14 . . . 88.2(2) ? C132 Ru13 C133 . . . 90.1(3) ? C132 Ru13 C11 . . . 130.5(3) ? C132 Ru13 C12 . . . 98.2(3) ? C132 Ru13 O14 . . . 95.4(2) ? C133 Ru13 C11 . . . 99.5(3) ? C133 Ru13 C12 . . . 87.2(2) ? C133 Ru13 O14 . . . 174.3(2) ? C11 Ru13 C12 . . . 35.10(17) ? C11 Ru13 O14 . . . 75.67(18) ? C12 Ru13 O14 . . . 90.39(18) ? Ru11 C111 O111 . . . 178.6(7) ? Ru11 C112 O112 . . . 176.3(7) ? Ru11 C113 O113 . . . 178.2(6) ? Ru12 C121 O121 . . . 179.0(7) ? Ru12 C122 O122 . . . 176.7(6) ? Ru12 C123 O123 . . . 178.1(6) ? Ru13 C131 O131 . . . 178.6(6) ? Ru13 C132 O132 . . . 175.3(7) ? Ru13 C133 O133 . . . 178.3(6) ? Ru11 C11 Ru12 . . . 87.54(18) ? Ru11 C11 Ru13 . . . 83.0(2) ? Ru11 C11 C12 . . . 142.2(4) ? Ru12 C11 Ru13 . . . 99.5(2) ? Ru12 C11 C12 . . . 123.1(4) ? Ru13 C11 C12 . . . 71.4(3) ? Ru13 C12 C11 . . . 73.5(3) ? Ru13 C12 C13 . . . 137.5(4) ? C11 C12 C13 . . . 148.7(6) ? C12 C13 C1311 . . . 121.6(5) ? C12 C13 C1321 . . . 120.4(5) ? C1311 C13 C1321 . . . 117.7(4) ? C13 C1311 C1312 . . . 122.3(5) ? C13 C1311 C1316 . . . 120.5(5) ? C1312 C1311 C1316 . . . 117.2(6) ? C1311 C1312 C1313 . . . 120.7(7) ? C1311 C1312 H1312 . . . 114(4) ? C1313 C1312 H1312 . . . 125(4) ? C1312 C1313 C1314 . . . 121.5(7) ? C1312 C1313 H1313 . . . 117(4) ? C1314 C1313 H1313 . . . 121(4) ? C1313 C1314 C1315 . . . 118.6(7) ? C1313 C1314 H1314 . . . 125(4) ? C1315 C1314 H1314 . . . 116(4) ? C1314 C1315 C1316 . . . 121.2(9) ? C1314 C1315 H1315 . . . 126(4) ? C1316 C1315 H1315 . . . 113(5) ? C1311 C1316 C1315 . . . 120.9(7) ? C1311 C1316 H1316 . . . 113(5) ? C1315 C1316 H1316 . . . 126(5) ? C13 C1321 C1322 . . . 121.0(5) ? C13 C1321 C1326 . . . 121.8(5) ? C1322 C1321 C1326 . . . 117.2(6) ? C1321 C1322 C1323 . . . 121.4(6) ? C1321 C1322 H1322 . . . 115(4) ? C1323 C1322 H1322 . . . 123(4) ? C1322 C1323 C1324 . . . 119.8(6) ? C1322 C1323 H1323 . . . 120(4) ? C1324 C1323 H1323 . . . 120(4) ? C1323 C1324 C1325 . . . 120.0(8) ? C1323 C1324 H1324 . . . 118(4) ? C1325 C1324 H1324 . . . 121(4) ? C1324 C1325 C1326 . . . 120.3(7) ? C1324 C1325 H1325 . . . 121(5) ? C1326 C1325 H1325 . . . 119(4) ? C1321 C1326 C1325 . . . 121.3(5) ? C1321 C1326 H1326 . . . 116(3) ? C1325 C1326 H1326 . . . 122(3) ? Ru12 O14 Ru13 . . . 103.93(19) ? Ru12 O14 C15 . . . 121.9(4) ? Ru13 O14 C15 . . . 121.9(4) ? O14 C15 H15a . . . 109.2(7) ? O14 C15 H15b . . . 108.9(7) ? O14 C15 H15c . . . 110.5(7) ? H15a C15 H15b . . . 108.4(8) ? H15a C15 H15c . . . 110.0(7) ? H15b C15 H15c . . . 109.9(8) ? Ru22 Ru21 Ru23 . . . 71.470(17) ? Ru22 Ru21 C211 . . . 117.9(2) ? Ru22 Ru21 C212 . . . 143.78(18) ? Ru22 Ru21 C213 . . . 98.41(19) ? Ru22 Ru21 C21 . . . 47.29(14) ? Ru22 Ru21 H2 . . . 39.1(16) ? Ru23 Ru21 C211 . . . 100.48(19) ? Ru23 Ru21 C212 . . . 90.69(19) ? Ru23 Ru21 C213 . . . 165.30(19) ? Ru23 Ru21 C21 . . . 52.41(15) ? Ru23 Ru21 H2 . . . 93.1(16) ? C211 Ru21 C212 . . . 95.8(3) ? C211 Ru21 C213 . . . 93.7(3) ? C211 Ru21 C21 . . . 150.1(3) ? C211 Ru21 H2 . . . 82.5(17) ? C212 Ru21 C213 . . . 91.8(3) ? C212 Ru21 C21 . . . 96.8(2) ? C212 Ru21 H2 . . . 176.1(15) ? C213 Ru21 C21 . . . 112.9(2) ? C213 Ru21 H2 . . . 84.8(16) ? C21 Ru21 H2 . . . 86.3(15) ? Ru21 Ru22 Ru23 . . . 54.041(14) ? Ru21 Ru22 C221 . . . 122.8(2) ? Ru21 Ru22 C222 . . . 89.34(18) ? Ru21 Ru22 C223 . . . 137.56(18) ? Ru21 Ru22 C21 . . . 44.59(13) ? Ru21 Ru22 O24 . . . 83.35(11) ? Ru21 Ru22 H2 . . . 42.3(17) ? Ru23 Ru22 C221 . . . 129.2(2) ? Ru23 Ru22 C222 . . . 134.0(2) ? Ru23 Ru22 C223 . . . 99.27(18) ? Ru23 Ru22 C21 . . . 42.28(15) ? Ru23 Ru22 O24 . . . 38.02(10) ? Ru23 Ru22 H2 . . . 80.7(17) ? C221 Ru22 C222 . . . 92.5(3) ? C221 Ru22 C223 . . . 99.6(3) ? C221 Ru22 C21 . . . 166.3(2) ? C221 Ru22 O24 . . . 94.5(2) ? C221 Ru22 H2 . . . 80.6(17) ? C222 Ru22 C223 . . . 90.4(3) ? C222 Ru22 C21 . . . 92.7(2) ? C222 Ru22 O24 . . . 171.9(2) ? C222 Ru22 H2 . . . 89.5(18) ? C223 Ru22 C21 . . . 93.1(2) ? C223 Ru22 O24 . . . 92.6(2) ? C223 Ru22 H2 . . . 179.8(17) ? C21 Ru22 O24 . . . 79.64(18) ? C21 Ru22 H2 . . . 86.8(17) ? O24 Ru22 H2 . . . 87.5(18) ? Ru21 Ru23 Ru22 . . . 54.489(16) ? Ru21 Ru23 C231 . . . 88.14(17) ? Ru21 Ru23 C232 . . . 173.0(2) ? Ru21 Ru23 C233 . . . 92.85(17) ? Ru21 Ru23 C21 . . . 44.53(12) ? Ru21 Ru23 C22 . . . 76.54(12) ? Ru21 Ru23 O24 . . . 83.52(10) ? Ru22 Ru23 C231 . . . 108.92(17) ? Ru22 Ru23 C232 . . . 120.0(2) ? Ru22 Ru23 C233 . . . 139.2(2) ? Ru22 Ru23 C21 . . . 38.54(13) ? Ru22 Ru23 C22 . . . 62.80(12) ? Ru22 Ru23 O24 . . . 37.73(11) ? C231 Ru23 C232 . . . 98.2(3) ? C231 Ru23 C233 . . . 91.6(3) ? C231 Ru23 C21 . . . 130.8(2) ? C231 Ru23 C22 . . . 164.6(2) ? C231 Ru23 O24 . . . 88.5(2) ? C232 Ru23 C233 . . . 90.0(3) ? C232 Ru23 C21 . . . 128.6(2) ? C232 Ru23 C22 . . . 97.2(2) ? C232 Ru23 O24 . . . 93.6(2) ? C233 Ru23 C21 . . . 101.6(2) ? C233 Ru23 C22 . . . 88.3(2) ? C233 Ru23 O24 . . . 176.4(2) ? C21 Ru23 C22 . . . 34.82(16) ? C21 Ru23 O24 . . . 75.66(17) ? C22 Ru23 O24 . . . 90.68(17) ? Ru21 C211 O211 . . . 179.0(6) ? Ru21 C212 O212 . . . 177.1(6) ? Ru21 C213 O213 . . . 178.4(6) ? Ru22 C221 O221 . . . 178.7(7) ? Ru22 C222 O222 . . . 178.4(6) ? Ru22 C223 O223 . . . 176.2(6) ? Ru23 C231 O231 . . . 177.9(5) ? Ru23 C232 O232 . . . 176.7(6) ? Ru23 C233 O233 . . . 178.0(6) ? Ru21 C21 Ru22 . . . 88.12(18) ? Ru21 C21 Ru23 . . . 83.06(19) ? Ru21 C21 C22 . . . 142.3(4) ? Ru22 C21 Ru23 . . . 99.2(2) ? Ru22 C21 C22 . . . 122.5(4) ? Ru23 C21 C22 . . . 71.6(3) ? Ru23 C22 C21 . . . 73.6(3) ? Ru23 C22 C23 . . . 137.3(4) ? C21 C22 C23 . . . 148.8(5) ? C22 C23 C2311 . . . 120.9(5) ? C22 C23 C2321 . . . 120.5(4) ? C2311 C23 C2321 . . . 118.6(4) ? C23 C2311 C2312 . . . 121.4(5) ? C23 C2311 C2316 . . . 120.5(5) ? C2312 C2311 C2316 . . . 118.2(5) ? C2311 C2312 C2313 . . . 119.5(6) ? C2311 C2312 H2312 . . . 113(3) ? C2313 C2312 H2312 . . . 127(3) ? C2312 C2313 C2314 . . . 121.8(7) ? C2312 C2313 H2313 . . . 107(4) ? C2314 C2313 H2313 . . . 131(4) ? C2313 C2314 C2315 . . . 119.5(7) ? C2313 C2314 H2314 . . . 105(4) ? C2315 C2314 H2314 . . . 135(4) ? C2314 C2315 C2316 . . . 119.4(8) ? C2314 C2315 H2315 . . . 120(6) ? C2316 C2315 H2315 . . . 120(6) ? C2311 C2316 C2315 . . . 121.6(7) ? C2311 C2316 H2316 . . . 123(3) ? C2315 C2316 H2316 . . . 115(3) ? C23 C2321 C2322 . . . 120.5(5) ? C23 C2321 C2326 . . . 122.0(5) ? C2322 C2321 C2326 . . . 117.5(6) ? C2321 C2322 C2323 . . . 120.3(6) ? C2321 C2322 H2322 . . . 115(3) ? C2323 C2322 H2322 . . . 125(3) ? C2322 C2323 C2324 . . . 120.4(7) ? C2322 C2323 H2323 . . . 115(4) ? C2324 C2323 H2323 . . . 123(4) ? C2323 C2324 C2325 . . . 120.5(9) ? C2323 C2324 H2324 . . . 119(3) ? C2325 C2324 H2324 . . . 119(3) ? C2324 C2325 C2326 . . . 119.8(7) ? C2324 C2325 H2325 . . . 114(5) ? C2326 C2325 H2325 . . . 125(5) ? C2321 C2326 C2325 . . . 121.4(6) ? C2321 C2326 H2326 . . . 126(4) ? C2325 C2326 H2326 . . . 112(4) ? Ru22 O24 Ru23 . . . 104.25(17) ? Ru22 O24 C25 . . . 122.2(4) ? Ru23 O24 C25 . . . 122.2(4) ? O24 C25 H25a . . . 109.5(7) ? O24 C25 H25b . . . 109.1(7) ? O24 C25 H25c . . . 110.8(6) ? H25a C25 H25b . . . 108.0(7) ? H25a C25 H25c . . . 110.2(8) ? H25b C25 H25c . . . 109.3(8) ? Ru11 H1 Ru12 . . . 105(2) ? Ru21 H2 Ru22 . . . 99(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru11 O111 3.065(5) . . ? Ru11 O112 3.014(5) . . ? Ru11 O113 3.050(5) . . ? Ru11 C122 3.360(7) . . ? Ru11 C131 3.373(7) . . ? Ru11 C133 3.397(6) . . ? Ru11 C12 3.185(4) . . ? Ru11 O14 3.350(4) . . ? Ru12 C113 3.629(7) . . ? Ru12 O121 3.086(5) . . ? Ru12 O122 3.022(6) . . ? Ru12 O123 3.054(5) . . ? Ru12 C12 3.051(5) . . ? Ru12 C15 3.053(8) . . ? Ru12 H15a 3.2439(6) . . ? Ru12 H15b 3.1223(6) . . ? Ru13 C111 3.680(6) . . ? Ru13 C112 3.482(7) . . ? Ru13 O131 3.064(5) . . ? Ru13 O132 3.050(5) . . ? Ru13 O133 2.995(5) . . ? Ru13 C13 3.334(5) . . ? Ru13 C15 3.062(8) . . ? Ru13 H1 3.30(5) . . ? Ru13 H15a 3.2701(6) . . ? Ru13 H15c 3.1538(6) . . ? C111 C112 2.886(10) . . ? C111 C113 2.866(11) . . ? C111 H1 2.33(5) . . ? C112 C113 2.680(10) . . ? C112 C133 2.947(9) . . ? C112 C11 2.937(8) . . ? C113 H1 2.53(4) . . ? C121 C122 2.801(10) . . ? C121 C123 2.906(9) . . ? C121 O14 2.996(8) . . ? C121 H1 2.66(4) . . ? C122 C123 2.723(9) . . ? C122 C11 2.877(8) . . ? C123 C11 2.961(8) . . ? C123 O14 2.894(8) . . ? C131 C132 2.892(9) . . ? C131 C133 2.752(10) . . ? C131 O14 2.817(8) . . ? C132 C133 2.701(10) . . ? C133 C12 2.833(8) . . ? C11 C13 2.586(6) . . ? C11 O14 2.676(7) . . ? C11 H1 2.56(4) . . ? C11 H1326 2.46(6) . . ? C12 C1311 2.470(6) . . ? C12 C1321 2.448(7) . . ? C12 C1326 2.886(9) . . ? C12 H1326 2.54(5) . . ? C13 C1312 2.504(8) . . ? C13 C1316 2.490(9) . . ? C13 C1322 2.505(9) . . ? C13 C1326 2.499(8) . . ? C13 H1312 2.57(6) . . ? C13 H1316 2.51(6) . . ? C13 H1322 2.58(5) . . ? C13 H1326 2.61(5) . . ? C1311 C1313 2.385(9) . . ? C1311 C1314 2.779(9) . . ? C1311 C1315 2.396(11) . . ? C1311 C1321 2.544(8) . . ? C1311 C1322 2.899(9) . . ? C1311 H1312 1.92(6) . . ? C1311 H1316 1.82(6) . . ? C1311 H1322 2.50(6) . . ? C1312 C1314 2.377(10) . . ? C1312 C1315 2.709(12) . . ? C1312 C1316 2.343(11) . . ? C1312 H1313 1.99(6) . . ? C1313 C1315 2.313(13) . . ? C1313 C1316 2.700(11) . . ? C1313 H1312 2.02(6) . . ? C1313 H1314 2.04(6) . . ? C1314 C1316 2.370(10) . . ? C1314 H1313 2.00(6) . . ? C1314 H1315 1.91(6) . . ? C1315 H1314 1.95(6) . . ? C1315 H1316 1.92(6) . . ? C1316 H1315 1.83(6) . . ? C1321 C1323 2.417(9) . . ? C1321 C1324 2.788(10) . . ? C1321 C1325 2.412(10) . . ? C1321 H1322 1.93(5) . . ? C1321 H1326 1.97(5) . . ? C1322 C1324 2.383(11) . . ? C1322 C1325 2.739(10) . . ? C1322 C1326 2.367(8) . . ? C1322 H1323 2.02(6) . . ? C1323 C1325 2.365(9) . . ? C1323 C1326 2.743(9) . . ? C1323 H1322 1.98(6) . . ? C1323 H1324 1.97(7) . . ? C1324 C1326 2.379(10) . . ? C1324 H1323 2.02(5) . . ? C1324 H1325 2.00(6) . . ? C1325 H1324 1.97(7) . . ? C1325 H1326 2.04(5) . . ? C1326 H1325 2.02(8) . . ? O14 H1 2.65(5) . . ? O14 H15a 1.908(4) . . ? O14 H15b 1.908(4) . . ? O14 H15c 1.912(4) . . ? Ru21 O211 3.074(5) . . ? Ru21 O212 3.031(5) . . ? Ru21 O213 3.038(5) . . ? Ru21 C222 3.398(6) . . ? Ru21 C231 3.373(6) . . ? Ru21 C233 3.469(5) . . ? Ru21 C22 3.176(5) . . ? Ru21 O24 3.337(4) . . ? Ru22 C213 3.662(6) . . ? Ru22 O221 3.083(5) . . ? Ru22 O222 3.010(5) . . ? Ru22 O223 3.048(4) . . ? Ru22 C22 3.039(5) . . ? Ru22 C25 3.073(8) . . ? Ru22 H25a 3.3526(5) . . ? Ru22 H25c 3.1283(6) . . ? Ru23 C212 3.435(7) . . ? Ru23 O231 3.066(5) . . ? Ru23 O232 3.061(5) . . ? Ru23 O233 2.996(5) . . ? Ru23 C23 3.349(5) . . ? Ru23 C25 3.086(8) . . ? Ru23 H25a 3.2357(5) . . ? Ru23 H25b 3.2056(6) . . ? C211 C212 2.855(10) . . ? C211 C213 2.814(10) . . ? C211 H2 2.56(6) . . ? C212 C213 2.749(9) . . ? C212 C233 2.956(8) . . ? C212 C21 2.923(8) . . ? C213 H2 2.60(6) . . ? C221 C222 2.789(10) . . ? C221 C223 2.981(9) . . ? C221 O24 2.991(7) . . ? C221 H2 2.46(6) . . ? C222 C223 2.704(8) . . ? C222 C21 2.882(7) . . ? C222 H2 2.61(6) . . ? C223 C21 2.921(8) . . ? C223 O24 2.910(8) . . ? C231 C232 2.922(8) . . ? C231 C233 2.717(9) . . ? C231 O24 2.818(7) . . ? C232 C233 2.693(9) . . ? C232 O24 2.955(7) . . ? C233 C22 2.869(8) . . ? C21 C23 2.588(6) . . ? C21 O24 2.684(7) . . ? C21 H2 2.70(5) . . ? C21 H2326 2.62(7) . . ? C22 C2311 2.472(6) . . ? C22 C2321 2.459(8) . . ? C22 C2326 2.906(9) . . ? C23 C2312 2.502(7) . . ? C23 C2316 2.491(9) . . ? C23 C2322 2.509(9) . . ? C23 C2326 2.515(9) . . ? C23 H2312 2.57(5) . . ? C23 H2316 2.67(5) . . ? C23 H2322 2.60(5) . . ? C2311 C2313 2.375(9) . . ? C2311 C2314 2.765(9) . . ? C2311 C2315 2.401(10) . . ? C2311 C2321 2.571(8) . . ? C2311 C2322 2.921(10) . . ? C2311 H2312 1.98(6) . . ? C2311 H2316 2.01(6) . . ? C2311 H2322 2.46(6) . . ? C2312 C2314 2.382(10) . . ? C2312 C2315 2.741(11) . . ? C2312 C2316 2.349(10) . . ? C2312 H2313 1.78(5) . . ? C2313 C2315 2.334(13) . . ? C2313 C2316 2.695(11) . . ? C2313 H2312 2.12(5) . . ? C2313 H2314 1.90(7) . . ? C2314 C2316 2.362(11) . . ? C2314 H2313 1.95(6) . . ? C2314 H2315 1.82(7) . . ? C2315 H2314 2.21(7) . . ? C2315 H2316 1.95(5) . . ? C2316 H2315 1.84(7) . . ? C2316 H2322 2.66(6) . . ? C2321 C2323 2.421(10) . . ? C2321 C2324 2.783(12) . . ? C2321 C2325 2.411(10) . . ? C2321 H2322 2.04(5) . . ? C2321 H2326 2.05(5) . . ? C2322 C2324 2.383(12) . . ? C2322 C2325 2.753(10) . . ? C2322 C2326 2.380(9) . . ? C2322 H2323 2.07(8) . . ? C2323 C2325 2.364(11) . . ? C2323 C2326 2.742(10) . . ? C2323 H2322 2.13(6) . . ? C2323 H2324 1.98(6) . . ? C2324 C2326 2.378(12) . . ? C2324 H2323 2.12(6) . . ? C2324 H2325 1.95(7) . . ? C2325 H2324 2.00(6) . . ? C2325 H2326 1.91(6) . . ? C2326 H2325 2.07(8) . . ? O24 H25a 1.934(4) . . ? O24 H25b 1.934(4) . . ? O24 H25c 1.939(4) . . ? H1312 H1313 2.32(8) . . ? H1313 H1314 2.38(8) . . ? H1314 H1315 2.22(9) . . ? H1315 H1316 2.13(8) . . ? H1322 H1323 2.32(8) . . ? H1323 H1324 2.27(8) . . ? H1324 H1325 2.30(9) . . ? H1325 H1326 2.34(9) . . ? H15a H15b 1.55144(11) . . ? H15a H15c 1.55192(13) . . ? H15b H15c 1.55462(13) . . ? H2312 H2313 2.21(7) . . ? H2313 H2314 2.17(9) . . ? H2314 H2314 2.13(9) . '2 666' ? H2315 H2316 2.13(8) . . ? H2323 H2324 2.37(9) . . ? H2324 H2325 2.21(9) . . ? H2325 H2326 2.27(10) . . ? H25a H25b 1.55144(12) . . ? H25a H25c 1.55631(10) . . ? H25b H25c 1.55232(14) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1504 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 26 _reflns_limit_k_min -25 _reflns_limit_k_max 24 _reflns_limit_l_min -10 _reflns_limit_l_max 10 _reflns_number_observed ? _reflns_d_resolution_high .73 _reflns_d_resolution_low 18.324 _diffrn_reflns_av_sigmaI/netI .102 _diffrn_reflns_theta_min 1.11 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 1 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .084 _refine_ls_wR_factor_all .054 _refine_ls_goodness_of_fit_all 1.236 _refine_ls_shift/su_mean .001 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end data_br559a # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C47.554 H35.108 Cl1.108 O8 P2 Ru3' _chemical_formula_moiety ? _chemical_formula_weight 1136.98 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P_c_a_21 _symmetry_space_group_name_Hall p_2c_-2ac loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,1/2+z 1/2-x,+y,1/2+z 1/2+x,-y,+z _cell_length_a 20.743(6) _cell_length_b 11.600(5) _cell_length_c 19.813(4) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 4767(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.58 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8 _cell_measurement_theta_min 19.2 _cell_measurement_theta_max 19.2 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu 1.111 _exptl_crystal_description fragment _exptl_crystal_size_max .51 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .14 _exptl_crystal_size_rad ? _exptl_crystal_colour black _diffrn_measurement_device_type ; Cad4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAl absorb ; _exptl_absorpt_correction_T_min .82 _exptl_absorpt_correction_T_max .862 _diffrn_reflns_number 4972 _reflns_number_total 4972 _reflns_Friedel_coverage ? _reflns_number_gt 3586 _reflns_threshold_expression 'F > 1.0 sig(F )' _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 8 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .053 _refine_ls_wR_factor_ref .06 _refine_ls_goodness_of_fit_ref 1.182 _refine_ls_number_reflns 3586 _refine_ls_number_parameters 568 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .013 _refine_diff_density_min -0.767 _refine_diff_density_max 1.524 _refine_ls_extinction_method ? _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction 'xtal ADDREF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 190 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 32 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 140 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 8 .090027 .094971 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 12 -1.42 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cl ? 0 4 .132019 .158997 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 .31302(5) .72034(9) .08456(8) .0358(5) Uani ? ? 1.00000 ? ? Ru2 .41556(5) .86649(8) .00000 .0351(5) Uani ? ? 1.00000 ? ? Ru3 .30493(5) .74629(10) -.05590(8) .0365(5) Uani ? ? 1.00000 ? ? C11 .2367(8) .7629(13) .1304(8) .061(10) Uani ? ? 1.00000 ? ? O11 .1868(6) .7842(15) .1521(7) .106(11) Uani ? ? 1.00000 ? ? C12 .2873(7) .5701(14) .0805(7) .054(9) Uani ? ? 1.00000 ? ? O12 .2705(7) .4743(10) .0798(7) .094(10) Uani ? ? 1.00000 ? ? C21 .4307(7) 1.0291(16) -.0138(8) .062(11) Uani ? ? 1.00000 ? ? O21 .4413(8) 1.1187(13) -.0265(7) .112(12) Uani ? ? 1.00000 ? ? C22 .4711(8) .8237(14) -.0714(8) .058(11) Uani ? ? 1.00000 ? ? O22 .5044(6) .8004(12) -.1133(6) .084(9) Uani ? ? 1.00000 ? ? C31 .2327(8) .8297(15) -.0196(7) .065(11) Uani ? ? 1.00000 ? ? O31 .1856(5) .8743(10) -.0052(8) .083(8) Uani ? ? 1.00000 ? ? C32 .3024(6) .7861(16) -.1477(9) .063(10) Uani ? ? 1.00000 ? ? O32 .3013(6) .8198(17) -.2036(8) .118(13) Uani ? ? 1.00000 ? ? C33 .2608(8) .6128(14) -.0713(7) .059(10) Uani ? ? 1.00000 ? ? O33 .2329(6) .5282(12) -.0840(6) .090(9) Uani ? ? 1.00000 ? ? P1 .38742(18) .6974(3) .1703(2) .045(2) Uani ? ? 1.00000 ? ? C111 .3852(8) .5641(13) .2178(6) .048(9) Uani ? ? 1.00000 ? ? C112 .3265(8) .5262(14) .2395(8) .062(11) Uani ? ? 1.00000 ? ? C113 .3254(9) .4264(15) .2796(10) .072(12) Uani ? ? 1.00000 ? ? C114 .3772(11) .3626(15) .2949(8) .073(13) Uani ? ? 1.00000 ? ? C115 .4355(9) .4007(14) .2741(8) .070(12) Uani ? ? 1.00000 ? ? C116 .4388(8) .5033(15) .2351(9) .067(11) Uani ? ? 1.00000 ? ? C121 .3903(8) .8039(12) .2389(7) .052(9) Uani ? ? 1.00000 ? ? C122 .3437(10) .8918(17) .2421(8) .075(12) Uani ? ? 1.00000 ? ? C123 .3464(12) .9722(18) .2942(12) .103(17) Uani ? ? 1.00000 ? ? C124 .3938(14) .961(2) .3448(11) .108(18) Uani ? ? 1.00000 ? ? C125 .4388(14) .874(3) .3382(10) .12(2) Uani ? ? 1.00000 ? ? C126 .4370(10) .7998(17) .2875(7) .080(12) Uani ? ? 1.00000 ? ? C0 .4704(6) .7035(12) .1370(6) .045(8) Uani ? ? 1.00000 ? ? P2 .49251(17) .8253(3) .0822(2) .044(2) Uani ? ? 1.00000 ? ? C211 .5135(8) .9379(12) .1417(7) .050(9) Uani ? ? 1.00000 ? ? C212 .4734(9) 1.0292(15) .1513(8) .066(12) Uani ? ? 1.00000 ? ? C213 .4897(9) 1.1127(15) .1991(10) .079(13) Uani ? ? 1.00000 ? ? C214 .5473(12) 1.0999(18) .2347(10) .082(14) Uani ? ? 1.00000 ? ? C215 .5837(10) 1.014(2) .2237(11) .089(14) Uani ? ? 1.00000 ? ? C216 .5709(7) .9282(13) .1775(8) .061(10) Uani ? ? 1.00000 ? ? C221 .5698(6) .7846(12) .0470(7) .047(8) Uani ? ? 1.00000 ? ? C222 .5864(8) .6672(13) .0357(9) .064(10) Uani ? ? 1.00000 ? ? C223 .6410(8) .6396(13) .0023(14) .085(12) Uani ? ? 1.00000 ? ? C224 .6837(8) .7241(16) -.0198(12) .084(14) Uani ? ? 1.00000 ? ? C225 .6665(9) .8386(17) -.0111(11) .093(14) Uani ? ? 1.00000 ? ? C226 .6095(7) .8677(12) .0224(8) .063(10) Uani ? ? 1.00000 ? ? O .3533(4) .8891(7) .0826(5) .042(5) Uani ? ? 1.00000 ? ? C1 .3820(5) .6973(10) .0104(7) .037(7) Uani ? ? 1.00000 ? ? C2 .3875(6) .6202(11) -.0386(7) .042(8) Uani ? ? 1.00000 ? ? C3 .4129(7) .5230(12) -.0680(7) .047(9) Uani ? ? 1.00000 ? ? C311 .3973(7) .4856(14) -.1366(8) .057(10) Uani ? ? 1.00000 ? ? C312 .3885(8) .3686(15) -.1495(8) .066(11) Uani ? ? 1.00000 ? ? C313 .3694(10) .3289(18) -.2135(13) .099(17) Uani ? ? 1.00000 ? ? C314 .3661(11) .401(2) -.2644(10) .094(16) Uani ? ? 1.00000 ? ? C315 .3750(11) .518(2) -.2534(9) .087(15) Uani ? ? 1.00000 ? ? C316 .3907(8) .5538(16) -.1907(8) .064(11) Uani ? ? 1.00000 ? ? C321 .4623(7) .4571(12) -.0289(7) .048(9) Uani ? ? 1.00000 ? ? C322 .5183(8) .4192(15) -.0620(10) .073(12) Uani ? ? 1.00000 ? ? C323 .5631(11) .3551(18) -.0264(14) .089(15) Uani ? ? 1.00000 ? ? C324 .5521(12) .3325(16) .0408(13) .089(16) Uani ? ? 1.00000 ? ? C325 .5003(10) .3708(13) .0738(9) .069(12) Uani ? ? 1.00000 ? ? C326 .4524(9) .4337(16) .0381(8) .065(11) Uani ? ? 1.00000 ? ? Cl1 .3318(7) .1955(16) .0788(12) .206(17) Uani ? ? .554(12) ? ? Cl2 .2422(8) .1026(17) .1655(13) .25(2) Uani ? ? .554(12) ? ? C .273(2) .220(6) .136(2) .16(5) Uani ? ? .554(12) ? ? H112 .28659 .56156 .22645 .07900 Uiso ? ? 1.00000 ? ? H113 .28336 .40010 .29644 .08400 Uiso ? ? 1.00000 ? ? H114 .37048 .29952 .32266 .10200 Uiso ? ? 1.00000 ? ? H115 .47262 .35653 .28661 .08800 Uiso ? ? 1.00000 ? ? H116 .48212 .52780 .22199 .08000 Uiso ? ? 1.00000 ? ? H122 .31081 .89467 .20932 .08500 Uiso ? ? 1.00000 ? ? H123 .31497 1.02859 .30243 .11800 Uiso ? ? 1.00000 ? ? H124 .39922 1.01157 .38053 .13000 Uiso ? ? 1.00000 ? ? H125 .46692 .85524 .37481 .14000 Uiso ? ? 1.00000 ? ? H126 .46977 .74249 .28449 .10500 Uiso ? ? 1.00000 ? ? H0a .47777 .63589 .11197 .05900 Uiso ? ? 1.00000 ? ? H0b .49893 .70689 .17452 .05900 Uiso ? ? 1.00000 ? ? H212 .43395 1.03544 .12730 .08100 Uiso ? ? 1.00000 ? ? H213 .46105 1.17702 .20665 .09700 Uiso ? ? 1.00000 ? ? H214 .55847 1.16191 .26635 .12000 Uiso ? ? 1.00000 ? ? H215 .62125 1.01365 .24817 .11700 Uiso ? ? 1.00000 ? ? H216 .60040 .86881 .16997 .07700 Uiso ? ? 1.00000 ? ? H222 .56033 .61127 .05690 .07900 Uiso ? ? 1.00000 ? ? H223 .65142 .56065 -.00526 .09900 Uiso ? ? 1.00000 ? ? H224 .72000 .69999 -.03996 .11200 Uiso ? ? 1.00000 ? ? H225 .69442 .89868 -.02592 .10600 Uiso ? ? 1.00000 ? ? H226 .59739 .94731 .02939 .07400 Uiso ? ? 1.00000 ? ? H312 .39281 .31217 -.11228 .08100 Uiso ? ? 1.00000 ? ? H313 .36543 .25047 -.21890 .11000 Uiso ? ? 1.00000 ? ? H314 .35507 .37403 -.30746 .13000 Uiso ? ? 1.00000 ? ? H315 .37278 .57016 -.29025 .10200 Uiso ? ? 1.00000 ? ? H316 .39517 .63518 -.18328 .07000 Uiso ? ? 1.00000 ? ? H322 .52538 .43778 -.10769 .08500 Uiso ? ? 1.00000 ? ? H323 .59885 .32390 -.04916 .11600 Uiso ? ? 1.00000 ? ? H324 .58624 .28559 .06477 .10000 Uiso ? ? 1.00000 ? ? H325 .49518 .35726 .11965 .09900 Uiso ? ? 1.00000 ? ? H326 .41248 .45446 .06059 .08400 Uiso ? ? 1.00000 ? ? H1a .30062 .24906 .16804 .25000 Uiso ? ? .554(12) ? ? H1b .24965 .25503 .11085 .25000 Uiso ? ? .554(12) ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 .0358(5) .0425(6) .0290(5) -.0040(5) -.0005(5) -.0009(5) Ru2 .0397(5) .0328(6) .0326(5) -.0017(4) .0002(5) .0020(5) Ru3 .0368(5) .0414(6) .0312(5) .0009(5) -.0022(5) .0011(5) C11 .060(10) .078(11) .045(9) .003(8) -.001(8) -.013(8) O11 .046(7) .198(16) .074(9) .026(8) .016(6) -.006(9) C12 .067(10) .065(11) .029(7) .001(8) -.003(7) -.007(8) O12 .124(11) .059(8) .097(9) -.035(7) -.009(9) -.000(8) C21 .059(10) .073(12) .055(10) -.012(8) .004(8) .010(8) O21 .165(15) .078(10) .092(11) -.033(9) .011(9) .019(8) C22 .072(11) .052(10) .050(10) -.006(8) -.002(8) -.005(7) O22 .097(9) .097(10) .058(7) -.011(8) .025(7) -.009(7) C31 .062(10) .083(12) .050(9) -.007(9) -.001(8) .010(8) O31 .051(6) .088(9) .111(10) .033(6) .010(8) -.004(8) C32 .027(7) .104(13) .058(10) .006(8) -.001(7) .009(10) O32 .089(11) .187(16) .079(11) .009(11) -.005(8) .041(11) C33 .055(10) .071(11) .052(10) -.018(8) .011(7) -.006(8) O33 .080(9) .109(11) .081(8) -.037(8) -.006(7) -.009(8) P1 .050(2) .046(2) .0385(18) -.0080(18) -.0018(18) -.0033(17) C111 .063(10) .050(10) .030(7) -.002(8) .005(7) .010(7) C112 .068(11) .054(11) .063(10) .001(8) .013(8) .014(8) C113 .075(12) .046(11) .094(13) -.018(9) .018(10) .014(9) C114 .108(16) .065(12) .047(9) -.009(11) .007(10) .007(9) C115 .104(15) .050(10) .056(10) .016(9) .005(10) .010(8) C116 .079(12) .046(10) .076(11) -.010(9) -.007(10) .008(9) C121 .072(11) .037(9) .046(9) -.024(8) .005(7) -.006(6) C122 .091(14) .091(14) .043(9) .003(11) .005(9) -.022(9) C123 .13(2) .096(17) .081(15) .008(14) .025(14) -.032(13) C124 .16(2) .098(18) .061(13) -.058(17) .039(15) -.047(12) C125 .15(2) .16(2) .047(11) -.026(18) -.020(13) -.034(14) C126 .110(15) .100(14) .031(8) -.012(12) -.023(9) -.014(9) C0 .031(7) .064(10) .039(7) .001(6) -.001(6) -.007(7) P2 .047(2) .044(2) .0405(17) -.0077(16) .0024(19) -.0027(19) C211 .075(11) .033(9) .042(7) -.020(8) -.007(8) -.003(6) C212 .084(13) .063(13) .050(9) -.018(10) -.000(8) -.015(8) C213 .074(12) .070(12) .094(14) -.006(10) .023(11) -.029(10) C214 .101(16) .068(13) .077(13) -.031(12) -.007(12) -.024(10) C215 .087(14) .093(15) .088(14) -.005(13) -.023(11) -.024(12) C216 .068(10) .048(10) .067(10) -.001(8) -.032(9) -.018(8) C221 .047(8) .045(9) .048(8) -.005(7) -.005(7) .001(7) C222 .069(10) .040(10) .084(11) .001(8) .025(9) -.008(8) C223 .065(10) .056(10) .134(16) .006(8) .043(13) -.018(12) C224 .070(12) .070(13) .111(16) .016(9) .038(11) -.005(11) C225 .099(13) .083(14) .098(16) -.022(11) .050(13) .015(12) C226 .057(9) .054(10) .079(12) -.008(8) .014(8) .009(9) O .045(5) .040(5) .041(5) -.005(4) .012(5) -.001(5) C1 .042(7) .033(8) .038(7) -.003(5) -.016(7) .002(7) C2 .041(7) .037(9) .047(8) -.009(6) .008(6) .003(6) C3 .051(8) .038(9) .053(9) -.006(7) .007(7) -.004(6) C311 .048(9) .064(11) .058(10) -.003(8) .008(8) -.005(8) C312 .058(9) .078(13) .061(10) -.001(9) -.003(8) -.025(9) C313 .103(16) .077(15) .12(2) -.003(12) -.019(14) -.051(14) C314 .084(15) .13(2) .065(13) .024(14) -.038(11) -.042(14) C315 .095(15) .115(18) .050(11) .037(13) .006(10) .007(11) C316 .048(10) .105(14) .039(8) .005(9) -.003(7) -.020(9) C321 .047(9) .038(9) .061(9) -.005(7) -.001(7) -.008(7) C322 .056(10) .060(11) .104(14) -.003(9) -.006(11) -.010(11) C323 .071(13) .073(14) .12(2) .010(10) -.019(12) -.016(13) C324 .104(17) .046(12) .117(18) .010(11) -.032(15) -.010(12) C325 .094(14) .047(10) .066(11) .016(9) -.013(10) -.009(9) C326 .085(12) .082(12) .030(8) -.003(10) -.001(8) .005(8) Cl1 .131(11) .198(15) .29(2) .088(11) .069(13) .100(16) Cl2 .120(12) .25(2) .37(3) .028(14) -.017(16) .18(2) C .11(4) .29(7) .09(3) -.06(4) .03(3) -.01(4) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru1 Ru2 . . 3.1945(15) ? Ru1 Ru3 . . 2.804(2) ? Ru1 C11 . . 1.890(16) ? Ru1 C12 . . 1.824(17) ? Ru1 P1 . . 2.310(4) ? Ru1 O . . 2.129(8) ? Ru1 C1 . . 2.068(13) ? Ru2 Ru3 . . 2.9045(15) ? Ru2 C21 . . 1.932(18) ? Ru2 C22 . . 1.890(16) ? Ru2 P2 . . 2.330(4) ? Ru2 O . . 2.101(9) ? Ru2 C1 . . 2.093(11) ? Ru3 C31 . . 1.922(17) ? Ru3 C32 . . 1.877(18) ? Ru3 C33 . . 1.825(17) ? Ru3 C1 . . 2.146(12) ? Ru3 C2 . . 2.278(13) ? C11 O11 . . 1.15(2) ? C12 O12 . . 1.16(2) ? C21 O21 . . 1.09(2) ? C22 O22 . . 1.11(2) ? C31 O31 . . 1.14(2) ? C32 O32 . . 1.17(2) ? C33 O33 . . 1.17(2) ? P1 C111 . . 1.811(15) ? P1 C121 . . 1.838(14) ? P1 C0 . . 1.844(13) ? C111 C112 . . 1.36(2) ? C111 C116 . . 1.36(2) ? C112 C113 . . 1.40(2) ? C112 H112 . . .958(16) ? C113 C114 . . 1.34(3) ? C113 H113 . . .982(18) ? C114 C115 . . 1.35(3) ? C114 H114 . . .926(17) ? C115 C116 . . 1.42(2) ? C115 H115 . . .957(18) ? C116 H116 . . .978(17) ? C121 C122 . . 1.41(2) ? C121 C126 . . 1.37(2) ? C122 C123 . . 1.39(3) ? C122 H122 . . .944(18) ? C123 C124 . . 1.41(4) ? C123 H123 . . .94(2) ? C124 C125 . . 1.39(4) ? C124 H124 . . .92(2) ? C125 C126 . . 1.32(3) ? C125 H125 . . .95(2) ? C126 H126 . . .95(2) ? C0 P2 . . 1.839(14) ? C0 H0a . . .941(14) ? C0 H0b . . .951(13) ? P2 C211 . . 1.813(15) ? P2 C221 . . 1.811(14) ? C211 C212 . . 1.36(2) ? C211 C216 . . 1.39(2) ? C212 C213 . . 1.39(2) ? C212 H212 . . .950(17) ? C213 C214 . . 1.40(3) ? C213 H213 . . .966(18) ? C214 C215 . . 1.27(3) ? C214 H214 . . .98(2) ? C215 C216 . . 1.38(3) ? C215 H215 . . .92(2) ? C216 H216 . . .934(15) ? C221 C222 . . 1.42(2) ? C221 C226 . . 1.36(2) ? C222 C223 . . 1.35(2) ? C222 H222 . . .944(16) ? C223 C224 . . 1.39(3) ? C223 H223 . . .953(16) ? C224 C225 . . 1.39(3) ? C224 H224 . . .898(18) ? C225 C226 . . 1.40(3) ? C225 H225 . . .95(2) ? C226 H226 . . .966(14) ? C1 C2 . . 1.325(18) ? C2 C3 . . 1.374(19) ? C3 C311 . . 1.46(2) ? C3 C321 . . 1.49(2) ? C311 C312 . . 1.39(2) ? C311 C316 . . 1.34(2) ? C312 C313 . . 1.41(3) ? C312 H312 . . .989(17) ? C313 C314 . . 1.31(3) ? C313 H313 . . .92(2) ? C314 C315 . . 1.39(4) ? C314 H314 . . .94(2) ? C315 C316 . . 1.35(2) ? C315 H315 . . .95(2) ? C316 H316 . . .960(19) ? C321 C322 . . 1.41(2) ? C321 C326 . . 1.37(2) ? C322 C323 . . 1.38(3) ? C322 H322 . . .94(2) ? C323 C324 . . 1.38(4) ? C323 H323 . . .94(2) ? C324 C325 . . 1.33(3) ? C324 H324 . . 1.01(2) ? C325 C326 . . 1.42(3) ? C325 H325 . . .928(17) ? C326 H326 . . .972(18) ? Cl1 C . . 1.69(5) ? Cl2 C . . 1.61(7) ? C H1a . . .91(5) ? C H1b . . .81(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published Ru2 Ru1 Ru3 . . . 57.48(3) ? Ru2 Ru1 C11 . . . 132.1(5) ? Ru2 Ru1 C12 . . . 132.7(5) ? Ru2 Ru1 P1 . . . 90.11(10) ? Ru2 Ru1 O . . . 40.6(2) ? Ru2 Ru1 C1 . . . 40.1(3) ? Ru3 Ru1 C11 . . . 113.5(5) ? Ru3 Ru1 C12 . . . 92.3(4) ? Ru3 Ru1 P1 . . . 141.43(11) ? Ru3 Ru1 O . . . 84.6(2) ? Ru3 Ru1 C1 . . . 49.5(4) ? C11 Ru1 C12 . . . 91.4(7) ? C11 Ru1 P1 . . . 103.7(5) ? C11 Ru1 O . . . 95.6(5) ? C11 Ru1 C1 . . . 162.6(6) ? C12 Ru1 P1 . . . 96.8(5) ? C12 Ru1 O . . . 173.0(5) ? C12 Ru1 C1 . . . 92.7(6) ? P1 Ru1 O . . . 81.8(3) ? P1 Ru1 C1 . . . 92.6(4) ? O Ru1 C1 . . . 80.5(4) ? Ru1 Ru2 Ru3 . . . 54.49(4) ? Ru1 Ru2 C21 . . . 134.4(5) ? Ru1 Ru2 C22 . . . 131.2(5) ? Ru1 Ru2 P2 . . . 88.89(10) ? Ru1 Ru2 O . . . 41.3(2) ? Ru1 Ru2 C1 . . . 39.6(3) ? Ru3 Ru2 C21 . . . 122.9(5) ? Ru3 Ru2 C22 . . . 94.0(5) ? Ru3 Ru2 P2 . . . 135.17(10) ? Ru3 Ru2 O . . . 82.6(2) ? Ru3 Ru2 C1 . . . 47.5(3) ? C21 Ru2 C22 . . . 93.0(7) ? C21 Ru2 P2 . . . 100.8(5) ? C21 Ru2 O . . . 95.0(5) ? C21 Ru2 C1 . . . 169.7(6) ? C22 Ru2 P2 . . . 92.9(5) ? C22 Ru2 O . . . 171.9(5) ? C22 Ru2 C1 . . . 91.8(6) ? P2 Ru2 O . . . 84.4(2) ? P2 Ru2 C1 . . . 88.1(4) ? O Ru2 C1 . . . 80.5(4) ? Ru1 Ru3 Ru2 . . . 68.03(4) ? Ru1 Ru3 C31 . . . 74.3(4) ? Ru1 Ru3 C32 . . . 171.7(6) ? Ru1 Ru3 C33 . . . 96.0(5) ? Ru1 Ru3 C1 . . . 47.1(3) ? Ru1 Ru3 C2 . . . 74.7(3) ? Ru2 Ru3 C31 . . . 103.4(5) ? Ru2 Ru3 C32 . . . 105.9(5) ? Ru2 Ru3 C33 . . . 150.2(5) ? Ru2 Ru3 C1 . . . 46.0(3) ? Ru2 Ru3 C2 . . . 69.9(3) ? C31 Ru3 C32 . . . 102.5(7) ? C31 Ru3 C33 . . . 95.6(7) ? C31 Ru3 C1 . . . 119.0(6) ? C31 Ru3 C2 . . . 148.5(6) ? C32 Ru3 C33 . . . 91.9(7) ? C32 Ru3 C1 . . . 132.8(5) ? C32 Ru3 C2 . . . 109.0(6) ? C33 Ru3 C1 . . . 104.6(6) ? C33 Ru3 C2 . . . 81.8(6) ? C1 Ru3 C2 . . . 34.7(5) ? Ru1 C11 O11 . . . 172.4(14) ? Ru1 C12 O12 . . . 178.0(13) ? Ru2 C21 O21 . . . 174.1(16) ? Ru2 C22 O22 . . . 178.8(15) ? Ru3 C31 O31 . . . 171.2(14) ? Ru3 C32 O32 . . . 174.8(18) ? Ru3 C33 O33 . . . 177.1(13) ? Ru1 P1 C111 . . . 117.6(5) ? Ru1 P1 C121 . . . 119.2(5) ? Ru1 P1 C0 . . . 110.9(4) ? C111 P1 C121 . . . 100.9(6) ? C111 P1 C0 . . . 104.1(7) ? C121 P1 C0 . . . 102.0(7) ? P1 C111 C112 . . . 117.5(12) ? P1 C111 C116 . . . 123.6(13) ? C112 C111 C116 . . . 118.9(14) ? C111 C112 C113 . . . 117.2(15) ? C111 C112 H112 . . . 123.2(16) ? C113 C112 H112 . . . 119.4(16) ? C112 C113 C114 . . . 124.8(17) ? C112 C113 H113 . . . 117.6(17) ? C114 C113 H113 . . . 117.6(18) ? C113 C114 C115 . . . 117.9(17) ? C113 C114 H114 . . . 117(2) ? C115 C114 H114 . . . 125(2) ? C114 C115 C116 . . . 118.8(17) ? C114 C115 H115 . . . 117.8(16) ? C116 C115 H115 . . . 123.4(18) ? C111 C116 C115 . . . 122.1(16) ? C111 C116 H116 . . . 122.2(16) ? C115 C116 H116 . . . 115.7(17) ? P1 C121 C122 . . . 120.0(12) ? P1 C121 C126 . . . 121.3(12) ? C122 C121 C126 . . . 118.6(14) ? C121 C122 C123 . . . 119.6(17) ? C121 C122 H122 . . . 119.4(17) ? C123 C122 H122 . . . 121(2) ? C122 C123 C124 . . . 120(2) ? C122 C123 H123 . . . 125(2) ? C124 C123 H123 . . . 115(2) ? C123 C124 C125 . . . 118(2) ? C123 C124 H124 . . . 125(3) ? C125 C124 H124 . . . 117(3) ? C124 C125 C126 . . . 122(2) ? C124 C125 H125 . . . 120(2) ? C126 C125 H125 . . . 117(3) ? C121 C126 C125 . . . 122(2) ? C121 C126 H126 . . . 119.1(16) ? C125 C126 H126 . . . 119(2) ? P1 C0 P2 . . . 118.3(7) ? P1 C0 H0a . . . 107.9(10) ? P1 C0 H0b . . . 107.7(10) ? P2 C0 H0a . . . 106.8(10) ? P2 C0 H0b . . . 106.0(10) ? H0a C0 H0b . . . 110.2(13) ? Ru2 P2 C0 . . . 113.5(4) ? Ru2 P2 C211 . . . 118.1(5) ? Ru2 P2 C221 . . . 113.0(5) ? C0 P2 C211 . . . 103.2(6) ? C0 P2 C221 . . . 104.4(6) ? C211 P2 C221 . . . 103.1(7) ? P2 C211 C212 . . . 120.4(12) ? P2 C211 C216 . . . 118.6(11) ? C212 C211 C216 . . . 121.0(14) ? C211 C212 C213 . . . 119.2(16) ? C211 C212 H212 . . . 121.0(16) ? C213 C212 H212 . . . 119.7(17) ? C212 C213 C214 . . . 118.5(17) ? C212 C213 H213 . . . 119.6(18) ? C214 C213 H213 . . . 122.0(19) ? C213 C214 C215 . . . 120(2) ? C213 C214 H214 . . . 117(2) ? C215 C214 H214 . . . 123(2) ? C214 C215 C216 . . . 125(2) ? C214 C215 H215 . . . 115(2) ? C216 C215 H215 . . . 121(2) ? C211 C216 C215 . . . 116.4(15) ? C211 C216 H216 . . . 122.7(15) ? C215 C216 H216 . . . 120.9(17) ? P2 C221 C222 . . . 121.6(11) ? P2 C221 C226 . . . 119.3(11) ? C222 C221 C226 . . . 118.5(13) ? C221 C222 C223 . . . 120.5(14) ? C221 C222 H222 . . . 116.8(15) ? C223 C222 H222 . . . 122.4(16) ? C222 C223 C224 . . . 121.4(15) ? C222 C223 H223 . . . 119.7(17) ? C224 C223 H223 . . . 118.9(18) ? C223 C224 C225 . . . 118.3(17) ? C223 C224 H224 . . . 117.0(19) ? C225 C224 H224 . . . 125(2) ? C224 C225 C226 . . . 120.5(17) ? C224 C225 H225 . . . 120(2) ? C226 C225 H225 . . . 119.0(18) ? C221 C226 C225 . . . 120.7(14) ? C221 C226 H226 . . . 118.0(15) ? C225 C226 H226 . . . 121.2(15) ? Ru1 O Ru2 . . . 98.1(3) ? Ru1 C1 Ru2 . . . 100.3(5) ? Ru1 C1 Ru3 . . . 83.4(4) ? Ru1 C1 C2 . . . 131.9(9) ? Ru2 C1 Ru3 . . . 86.5(4) ? Ru2 C1 C2 . . . 122.1(10) ? Ru3 C1 C2 . . . 78.1(8) ? Ru3 C2 C1 . . . 67.2(7) ? Ru3 C2 C3 . . . 138.7(10) ? C1 C2 C3 . . . 153.8(13) ? C2 C3 C311 . . . 123.5(13) ? C2 C3 C321 . . . 117.6(12) ? C311 C3 C321 . . . 118.8(12) ? C3 C311 C312 . . . 119.2(14) ? C3 C311 C316 . . . 126.2(15) ? C312 C311 C316 . . . 114.6(15) ? C311 C312 C313 . . . 121.4(16) ? C311 C312 H312 . . . 119.7(16) ? C313 C312 H312 . . . 118.8(17) ? C312 C313 C314 . . . 120(2) ? C312 C313 H313 . . . 117(2) ? C314 C313 H313 . . . 122(3) ? C313 C314 C315 . . . 120(2) ? C313 C314 H314 . . . 120(3) ? C315 C314 H314 . . . 120(2) ? C314 C315 C316 . . . 118.5(19) ? C314 C315 H315 . . . 120(2) ? C316 C315 H315 . . . 122(2) ? C311 C316 C315 . . . 125.5(19) ? C311 C316 H316 . . . 116.7(15) ? C315 C316 H316 . . . 117.7(17) ? C3 C321 C322 . . . 119.0(14) ? C3 C321 C326 . . . 120.1(14) ? C322 C321 C326 . . . 120.8(15) ? C321 C322 C323 . . . 119.1(18) ? C321 C322 H322 . . . 120.3(16) ? C323 C322 H322 . . . 120.6(18) ? C322 C323 C324 . . . 119(2) ? C322 C323 H323 . . . 119(2) ? C324 C323 H323 . . . 122(2) ? C323 C324 C325 . . . 123(2) ? C323 C324 H324 . . . 116(2) ? C325 C324 H324 . . . 121(2) ? C324 C325 C326 . . . 119.3(18) ? C324 C325 H325 . . . 121(2) ? C326 C325 H325 . . . 119.7(18) ? C321 C326 C325 . . . 118.7(16) ? C321 C326 H326 . . . 121.5(17) ? C325 C326 H326 . . . 119.7(15) ? Cl1 C Cl2 . . . 113(4) ? Cl1 C H1a . . . 94(4) ? Cl1 C H1b . . . 96(4) ? Cl2 C H1a . . . 108(5) ? Cl2 C H1b . . . 114(5) ? H1a C H1b . . . 128(8) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 O11 3.032(13) . . ? Ru1 O12 2.988(12) . . ? Ru1 C31 2.940(16) . . ? Ru1 C0 3.431(12) . . ? Ru1 C2 3.113(13) . . ? Ru1 H122 3.1940(15) . . ? Ru2 O21 3.020(15) . . ? Ru2 O22 3.003(13) . . ? Ru2 C0 3.498(13) . . ? Ru2 C221 3.466(13) . . ? Ru2 C2 3.014(13) . . ? Ru3 C12 3.408(15) . . ? Ru3 O31 3.057(11) . . ? Ru3 O32 3.048(17) . . ? Ru3 O33 2.990(13) . . ? Ru3 O 3.359(9) . . ? Ru3 C3 3.433(14) . . ? C11 C12 2.66(2) . . ? C11 O 2.981(18) . . ? C11 H122 2.673(16) . . ? O11 O32 2.90(2) . 3 ? O11 Cl2 3.88(3) . '1 565' ? C12 P1 3.108(16) . . ? C12 C1 2.82(2) . . ? O12 Cl1 3.47(2) . . ? O12 H1b 2.652(12) . . ? C21 C22 2.77(2) . . ? C21 O 2.976(19) . . ? C21 Cl1 3.36(3) . '1 565' ? O21 Cl1 3.21(2) . '1 565' ? C22 P2 3.075(16) . . ? C22 C1 2.86(2) . . ? C31 C32 2.96(2) . . ? C31 C33 2.78(2) . . ? O31 H225 2.671(12) . '4 475' ? C32 C33 2.66(2) . . ? C32 H316 2.696(16) . . ? O32 H215 2.688(17) . '2 674' ? C33 C2 2.71(2) . . ? O33 H223 2.520(13) . '4 465' ? P1 C112 2.724(17) . . ? P1 C116 2.803(17) . . ? P1 C122 2.82(2) . . ? P1 C126 2.805(17) . . ? P1 P2 3.162(5) . . ? P1 O 2.910(9) . . ? P1 C1 3.169(14) . . ? P1 H112 2.845(4) . . ? P1 H122 2.892(4) . . ? P1 H126 2.883(4) . . ? P1 H0a 2.314(4) . . ? P1 H0b 2.317(4) . . ? C111 C113 2.36(2) . . ? C111 C114 2.80(2) . . ? C111 C115 2.43(2) . . ? C111 C121 2.81(2) . . ? C111 C0 2.88(2) . . ? C111 H112 2.053(17) . . ? C111 H116 2.056(17) . . ? C112 C114 2.43(2) . . ? C112 C115 2.78(2) . . ? C112 C116 2.35(2) . . ? C112 H113 2.053(16) . . ? C113 C115 2.31(3) . . ? C113 C116 2.67(3) . . ? C113 H112 2.052(18) . . ? C113 H114 1.942(18) . . ? C114 C116 2.39(3) . . ? C114 H113 1.99(2) . . ? C114 H115 1.99(2) . . ? C115 H114 2.030(18) . . ? C115 H116 2.043(17) . . ? C116 H115 2.105(17) . . ? C121 C123 2.42(3) . . ? C121 C124 2.78(3) . . ? C121 C125 2.35(3) . . ? C121 C0 2.86(2) . . ? C121 H122 2.041(15) . . ? C121 H126 2.011(15) . . ? C122 C124 2.42(3) . . ? C122 C125 2.75(3) . . ? C122 C126 2.39(3) . . ? C122 Cl2 3.57(3) . '1 565' ? C122 H123 2.074(18) . . ? C123 C125 2.40(4) . . ? C123 C126 2.75(3) . . ? C123 Cl2 3.67(3) . '1 565' ? C123 H122 2.05(2) . . ? C123 H124 2.08(2) . . ? C124 C126 2.37(3) . . ? C124 H123 2.00(3) . . ? C124 H125 2.04(3) . . ? C125 H124 1.98(3) . . ? C125 H126 1.96(3) . . ? C126 H125 1.947(16) . . ? C0 C211 2.86(2) . . ? C0 C221 2.884(19) . . ? C0 H116 2.655(14) . . ? C0 H222 2.673(13) . . ? P2 C212 2.763(17) . . ? P2 C216 2.763(16) . . ? P2 C222 2.829(16) . . ? P2 C226 2.745(16) . . ? P2 O 2.981(9) . . ? P2 C1 3.079(12) . . ? P2 H0a 2.295(4) . . ? P2 H0b 2.291(4) . . ? P2 H212 2.867(4) . . ? P2 H216 2.879(4) . . ? P2 H222 2.897(4) . . ? P2 H226 2.798(4) . . ? C211 C213 2.38(2) . . ? C211 C214 2.72(2) . . ? C211 C215 2.35(3) . . ? C211 C221 2.84(2) . . ? C211 H212 2.021(15) . . ? C211 H216 2.051(15) . . ? C212 C214 2.40(3) . . ? C212 C215 2.70(3) . . ? C212 C216 2.39(2) . . ? C212 Cl1 3.80(2) . '1 565' ? C212 H213 2.051(17) . . ? C213 C215 2.31(3) . . ? C213 C216 2.76(2) . . ? C213 H212 2.040(19) . . ? C213 H214 2.034(19) . . ? C214 C216 2.34(3) . . ? C214 H213 2.08(2) . . ? C214 H215 1.85(2) . . ? C215 Cl2 3.74(3) . '4 565' ? C215 H214 1.98(2) . . ? C215 H216 2.03(2) . . ? C216 Cl2 3.58(2) . '4 565' ? C216 H215 2.009(16) . . ? C221 C223 2.41(2) . . ? C221 C224 2.80(2) . . ? C221 C225 2.40(2) . . ? C221 H222 2.029(14) . . ? C221 H226 2.003(14) . . ? C222 C224 2.39(2) . . ? C222 C225 2.75(3) . . ? C222 C226 2.39(2) . . ? C222 H223 2.002(16) . . ? C223 C225 2.38(3) . . ? C223 C226 2.75(2) . . ? C223 H222 2.02(2) . . ? C223 H224 1.969(18) . . ? C224 C226 2.42(2) . . ? C224 Cl1 3.76(3) . '4 565' ? C224 H223 2.031(19) . . ? C224 H225 2.041(19) . . ? C225 Cl1 3.89(3) . '4 565' ? C225 Cl2 3.89(3) . '4 565' ? C225 H224 2.04(2) . . ? C225 H226 2.07(2) . . ? C226 H225 2.037(16) . . ? O C1 2.711(15) . . ? O Cl1 3.58(2) . '1 565' ? O Cl2 3.76(2) . '1 565' ? O H122 2.662(9) . . ? O H212 2.543(8) . . ? C1 C3 2.629(18) . . ? C2 C311 2.50(2) . . ? C2 C321 2.45(2) . . ? C2 C326 2.97(2) . . ? C3 C312 2.47(2) . . ? C3 C316 2.50(2) . . ? C3 C322 2.50(2) . . ? C3 C326 2.48(2) . . ? C3 H312 2.632(13) . . ? C3 H316 2.655(13) . . ? C3 H322 2.653(14) . . ? C3 H326 2.668(13) . . ? C311 C313 2.44(3) . . ? C311 C314 2.79(3) . . ? C311 C315 2.39(2) . . ? C311 C321 2.54(2) . . ? C311 H312 2.071(17) . . ? C311 H316 1.967(17) . . ? C312 C314 2.35(3) . . ? C312 C315 2.71(3) . . ? C312 C316 2.30(3) . . ? C312 H313 1.999(17) . . ? C313 C315 2.34(3) . . ? C313 C316 2.68(3) . . ? C313 H312 2.07(3) . . ? C313 H314 1.96(3) . . ? C314 C316 2.35(3) . . ? C314 H313 1.97(3) . . ? C314 H315 2.03(3) . . ? C315 H314 2.03(2) . . ? C315 H316 1.99(2) . . ? C316 H315 2.017(15) . . ? C321 C323 2.40(3) . . ? C321 C324 2.73(3) . . ? C321 C325 2.40(2) . . ? C321 H322 2.050(15) . . ? C321 H326 2.052(15) . . ? C322 C324 2.38(3) . . ? C322 C325 2.77(3) . . ? C322 C326 2.41(2) . . ? C322 H323 2.019(17) . . ? C323 C325 2.38(3) . . ? C323 C326 2.78(3) . . ? C323 H322 2.03(2) . . ? C323 H324 2.03(3) . . ? C324 C326 2.38(3) . . ? C324 H323 2.03(3) . . ? C324 H325 1.98(3) . . ? C325 H324 2.047(19) . . ? C325 H326 2.080(19) . . ? C326 Cl1 3.81(3) . . ? C326 H325 2.045(16) . . ? Cl1 Cl2 2.75(3) . . ? Cl1 H212 2.976(17) . '1 545' ? Cl1 H224 3.52(2) . '4 465' ? Cl1 H326 3.456(18) . . ? Cl1 H1a 1.98(2) . . ? Cl1 H1b 1.945(17) . . ? Cl2 H122 2.93(2) . '1 545' ? Cl2 H123 3.22(2) . '1 545' ? Cl2 H215 3.29(2) . '4 465' ? Cl2 H216 2.961(17) . '4 465' ? Cl2 H313 3.63(2) . 3 ? Cl2 H1a 2.087(19) . . ? Cl2 H1b 2.08(2) . . ? H112 H113 2.3314(7) . . ? H113 H114 2.2129(5) . . ? H114 H115 2.3316(6) . . ? H115 H116 2.3717(7) . . ? H116 H0b 2.3069(8) . . ? H123 H124 2.3425(4) . . ? H124 H125 2.2964(7) . . ? H125 H126 2.2173(4) . . ? H126 H0b 2.2986(4) . . ? H0a H0b 1.5514(3) . . ? H0a H222 2.0506(4) . . ? H212 H213 2.3420(5) . . ? H213 H214 2.3481(5) . . ? H214 H215 2.1871(6) . . ? H215 H216 2.3261(6) . . ? H222 H223 2.3306(5) . . ? H223 H224 2.2603(6) . . ? H224 H225 2.3814(10) . . ? H225 H226 2.3601(5) . . ? H312 H313 2.3016(4) . . ? H313 H314 2.2758(5) . . ? H314 H315 2.3297(10) . . ? H315 H316 2.2970(4) . . ? H322 H323 2.3265(4) . . ? H323 H324 2.3155(4) . . ? H324 H325 2.3327(5) . . ? H325 H326 2.3629(4) . . ? H1a H1b 1.5513(3) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 2252 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 11 11 6 -11 11 6 11 -11 6 11 11 -6 -11 -11 -6 11 -11 -6 -11 11 -6 -11 -11 6 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 26 _reflns_limit_k_min 0 _reflns_limit_k_max 11 _reflns_limit_l_min 0 _reflns_limit_l_max 25 _reflns_number_observed ? _reflns_d_resolution_high .77 _reflns_d_resolution_low 11.6 _diffrn_reflns_av_sigmaI/netI .082 _diffrn_reflns_theta_min 1.76 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'single counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .075 _refine_ls_wR_factor_all .068 _refine_ls_goodness_of_fit_all 1.298 _refine_ls_shift/su_mean .001 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== data_br566 _audit_creation_date 96-12-10 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common 'compound 22' #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum 'C42 H25 Au1 O9 P1 Ru3' #ActaC _chemical_formula_weight 1204.81 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection 'Enraf Nonius software' #ActaC _computing_cell_refinement 'Enraf Nonius software' #ActaC _computing_data_reduction xtal_DIFDAT_ABSORB_SORTRF_ADDREF #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 16.573(7) #ActaC _cell_length_b 13.754(6) #ActaC _cell_length_c 9.797(6) #ActaC _cell_angle_alpha 99.18(4) #ActaC _cell_angle_beta 95.47(4) #ActaC _cell_angle_gamma 106.11(3) #ActaC _cell_volume 2094.9(19) #ActaC _cell_formula_units_Z 2 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8 #ActaC _cell_measurement_theta_min 15.0 #ActaC _cell_measurement_theta_max 20.8 #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 needle #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour 'dark red' #ActaC _exptl_crystal_size_max 0.24 #ActaC _exptl_crystal_size_mid 0.10 #ActaC _exptl_crystal_size_min 0.07 #ActaC _exptl_crystal_density_diffrn 1.910 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1150 #ActaC _exptl_absorpt_process_details 'XTAL absorb' _exptl_absorpt_coefficient_mu 4.64 #ActaC _exptl_absorpt_correction_type analytical #ActaC _exptl_absorpt_correction_T_min 0.617 #ActaC _exptl_absorpt_correction_T_max 0.758 #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 'rotating anode' #ActaC _diffrn_radiation_monochromator graphite #ActaC _diffrn_radiation_detector 'single counter' #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method '2\Q-\w' #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 14 0 0 -14 0 0 0 13 0 0 -13 0 0 0 7 0 0 -7 6 6 3 -6 -6 -3 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 8940 #ActaC _diffrn_reflns_av_R_equivalents .02 #ActaC _diffrn_reflns_av_sigmaI/netI .043 #ActaC _diffrn_reflns_limit_h_min -19 #ActaC _diffrn_reflns_limit_h_max 19 #ActaC _diffrn_reflns_limit_k_min -16 #ActaC _diffrn_reflns_limit_k_max 16 #ActaC _diffrn_reflns_limit_l_min -11 #ActaC _diffrn_reflns_limit_l_max 2 #ActaC _diffrn_reflns_theta_min 1.57 #ActaC _diffrn_reflns_theta_max 24.97 #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 84 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 2 .09 .095 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 18 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 50 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ru ? 0 6 -1.42 .836 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Au ? 0 2 -2.688 8.798 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 Au1 .21570(3) .89260(4) .29067(6) .0522(3) Uani ? ? Ru1 .15122(6) .74118(8) .06159(11) .0511(5) Uani ? ? Ru2 .27645(7) .72459(8) .27600(11) .0534(5) Uani ? ? Ru3 .31976(6) .73963(8) .01138(11) .0543(5) Uani ? ? C11 .0958(9) .6630(11) -.1130(18) .080(9) Uani ? ? O11 .0610(8) .6166(10) -.2210(12) .128(8) Uani ? ? C12 .1225(8) .8641(10) .0400(14) .059(7) Uani ? ? O12 .1067(6) .9367(8) .0131(11) .085(6) Uani ? ? C13 .0603(8) .6860(11) .1563(14) .064(7) Uani ? ? O13 .0077(6) .6502(8) .2160(12) .097(7) Uani ? ? C21 .3417(10) .6384(11) .3114(15) .074(8) Uani ? ? O21 .3828(7) .5843(9) .3323(12) .105(7) Uani ? ? C22 .3552(10) .8423(11) .3957(15) .068(8) Uani ? ? O22 .4086(7) .9084(8) .4691(13) .104(7) Uani ? ? C23 .2054(10) .6833(13) .4074(16) .093(10) Uani ? ? O23 .1606(7) .6559(10) .4843(12) .116(8) Uani ? ? C31 .3868(9) .8770(12) .0814(15) .073(8) Uani ? ? O31 .4283(7) .9604(8) .1234(13) .110(7) Uani ? ? C32 .4170(10) .6932(11) .0508(16) .072(8) Uani ? ? O32 .4742(6) .6665(9) .0709(13) .109(7) Uani ? ? C33 .3244(8) .7328(11) -.1904(15) .064(8) Uani ? ? O33 .3300(7) .7316(9) -.3006(11) .098(7) Uani ? ? P1 .2335(2) 1.0529(2) .4212(4) .0506(16) Uani ? ? C111 .2683(7) 1.0628(9) .6050(13) .049(6) Uani ? ? C112 .2482(9) .9757(10) .6596(15) .068(8) Uani ? ? C113 .2684(11) .9801(13) .8024(16) .087(10) Uani ? ? C114 .3128(11) 1.0733(14) .8878(16) .085(9) Uani ? ? C115 .3355(10) 1.1600(12) .8311(17) .082(9) Uani ? ? C116 .3146(8) 1.1544(10) .6934(15) .064(7) Uani ? ? C121 .3134(7) 1.1514(9) .3641(13) .049(6) Uani ? ? C122 .3981(10) 1.1594(12) .3984(17) .085(9) Uani ? ? C123 .4596(10) 1.2294(15) .349(2) .105(11) Uani ? ? C124 .4366(12) 1.2892(12) .2630(18) .089(10) Uani ? ? C125 .3537(11) 1.2824(11) .2273(15) .083(9) Uani ? ? C126 .2929(8) 1.2132(11) .2803(14) .065(7) Uani ? ? C131 .1395(7) 1.0989(8) .4209(12) .047(6) Uani ? ? C132 .1430(8) 1.1925(9) .4976(14) .065(7) Uani ? ? C133 .0715(10) 1.2251(11) .4979(17) .081(9) Uani ? ? C134 -.0035(9) 1.1618(12) .4237(17) .076(9) Uani ? ? C135 -.0083(8) 1.0694(11) .3498(16) .073(8) Uani ? ? C136 .0629(8) 1.0359(9) .3478(13) .059(7) Uani ? ? C1 .2159(8) .6354(8) .0909(14) .056(6) Uani ? ? C2 .2344(8) .5732(9) -.0151(16) .077(8) Uani ? ? C3 .2488(10) .4846(11) -.0526(16) .088(9) Uani ? ? C311 .1918(8) .3871(10) -.0197(14) .058(7) Uani ? ? C312 .1812(9) .2929(11) -.0969(16) .078(8) Uani ? ? C313 .1325(10) .2036(11) -.059(2) .094(10) Uani ? ? C314 .0974(9) .2113(14) .063(2) .091(11) Uani ? ? C315 .1077(10) .3041(14) .1393(18) .087(10) Uani ? ? C316 .1548(10) .3923(10) .1018(17) .080(9) Uani ? ? C321 .2923(11) .4688(10) -.1808(17) .076(9) Uani ? ? C322 .2557(11) .4701(12) -.312(2) .092(10) Uani ? ? C323 .2995(14) .4574(13) -.4242(17) .102(11) Uani ? ? C324 .3766(13) .4436(13) -.405(2) .102(12) Uani ? ? C325 .4130(11) .4402(13) -.278(2) .097(11) Uani ? ? C326 .3716(11) .4526(12) -.1627(16) .092(10) Uani ? ? H112 .21900 .90848 .59830 .08800 Uiso ? ? H113 .25104 .91611 .84071 .11200 Uiso ? ? H114 .32905 1.07537 .98841 .12200 Uiso ? ? H115 .36660 1.22541 .89278 .10400 Uiso ? ? H116 .33409 1.21725 .65470 .07700 Uiso ? ? H122 .41582 1.11311 .45727 .10500 Uiso ? ? H123 .52038 1.23633 .37396 .13000 Uiso ? ? H124 .48177 1.33737 .22729 .10400 Uiso ? ? H125 .33887 1.32759 .16689 .10300 Uiso ? ? H126 .23308 1.20905 .25590 .08200 Uiso ? ? H132 .19706 1.23684 .55193 .08000 Uiso ? ? H133 .07413 1.29361 .55090 .08100 Uiso ? ? H134 -.05469 1.18418 .42489 .09900 Uiso ? ? H135 -.06306 1.02585 .29509 .09800 Uiso ? ? H136 .05833 .96681 .29552 .07200 Uiso ? ? H312 .20905 .28791 -.18221 .09500 Uiso ? ? H313 .12419 .13574 -.12153 .11600 Uiso ? ? H314 .06474 .15048 .09558 .12500 Uiso ? ? H315 .08235 .31075 .22742 .11500 Uiso ? ? H316 .16310 .46088 .16224 .10400 Uiso ? ? H322 .19854 .48098 -.32993 .11900 Uiso ? ? H323 .27471 .45878 -.51925 .12000 Uiso ? ? H324 .40739 .43577 -.48407 .12200 Uiso ? ? H325 .46918 .42775 -.26797 .12300 Uiso ? ? H326 .39899 .44992 -.06879 .12500 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 Au1 .0545(3) .0489(3) .0551(4) .0192(2) .0174(3) .0028(3) Ru1 .0523(6) .0553(7) .0482(7) .0189(5) .0176(5) .0062(5) Ru2 .0616(7) .0599(7) .0525(7) .0302(6) .0252(6) .0189(6) Ru3 .0576(7) .0559(7) .0537(7) .0159(5) .0285(6) .0130(6) C11 .067(10) .080(11) .084(12) .022(8) .009(9) -.006(10) O11 .120(10) .161(12) .078(9) .042(9) -.007(8) -.040(9) C12 .053(8) .065(9) .060(9) .016(7) .019(7) .010(8) O12 .093(8) .085(7) .096(8) .040(6) .024(6) .039(7) C13 .052(9) .077(10) .064(10) .012(7) .011(8) .026(8) O13 .079(7) .109(9) .115(9) .025(6) .051(7) .040(7) C21 .104(12) .071(10) .057(10) .029(9) .024(9) .024(8) O21 .130(9) .129(9) .114(10) .098(8) .054(8) .067(8) C22 .082(11) .079(11) .061(10) .042(9) .017(9) .029(9) O22 .091(9) .096(9) .116(11) .027(7) -.003(8) .008(8) C23 .101(13) .130(15) .078(12) .043(11) .054(10) .066(11) O23 .102(9) .169(12) .099(9) .039(8) .053(8) .067(9) C31 .073(10) .085(11) .063(10) .020(9) .030(9) .011(9) O31 .112(9) .077(8) .123(11) -.003(7) .039(8) .014(8) C32 .076(11) .070(10) .072(11) .019(8) .021(9) .020(8) O32 .066(7) .151(11) .134(11) .054(7) .027(7) .049(9) C33 .055(9) .085(10) .060(10) .015(7) .037(8) .032(8) O33 .100(8) .147(10) .064(7) .041(7) .049(7) .042(7) P1 .052(2) .049(2) .054(2) .0195(16) .0156(18) .0067(17) C111 .046(7) .044(7) .060(9) .020(6) .013(7) .006(7) C112 .075(10) .063(9) .068(11) .016(8) .032(8) .012(8) C113 .126(14) .105(13) .048(10) .040(11) .041(10) .039(10) C114 .113(13) .101(13) .054(10) .061(11) .009(10) .000(10) C115 .104(13) .082(12) .059(11) .033(10) .005(10) .008(9) C116 .072(10) .064(9) .057(10) .018(8) .016(8) .018(8) C121 .055(8) .045(7) .056(9) .024(6) .021(7) .007(7) C122 .078(11) .095(12) .095(13) .033(9) .028(10) .037(10) C123 .061(10) .136(16) .131(17) .020(11) .048(11) .059(14) C124 .101(14) .070(11) .087(13) -.005(10) .059(12) .019(9) C125 .103(13) .080(11) .065(11) .009(10) .044(10) .028(9) C126 .062(9) .083(10) .054(9) .024(8) .013(8) .015(8) C131 .051(8) .043(7) .050(8) .012(6) .022(7) .015(6) C132 .062(9) .050(8) .077(10) .019(7) .013(8) -.009(7) C133 .075(10) .073(10) .106(13) .042(9) .030(10) .005(9) C134 .062(10) .092(12) .096(13) .041(9) .041(9) .029(10) C135 .048(8) .089(11) .091(12) .025(8) .030(8) .025(10) C136 .061(9) .062(8) .055(9) .019(7) .019(7) .006(7) C1 .074(9) .035(6) .075(10) .023(6) .044(8) .022(7) C2 .080(10) .044(8) .108(13) .007(7) .059(10) .009(8) C3 .134(14) .063(9) .101(13) .048(10) .088(11) .035(9) C311 .064(9) .063(9) .059(9) .026(7) .030(7) .021(8) C312 .092(11) .055(9) .086(12) .016(8) .032(9) .013(9) C313 .085(12) .056(10) .131(17) .009(9) .003(12) .021(11) C314 .051(10) .107(15) .128(17) .019(10) .017(11) .071(14) C315 .081(11) .091(12) .108(14) .037(10) .041(10) .036(12) C316 .100(12) .058(9) .103(13) .034(9) .051(10) .035(9) C321 .111(13) .050(8) .077(12) .027(9) .058(11) .008(8) C322 .111(14) .081(12) .081(13) .028(10) .028(12) .005(10) C323 .152(18) .098(13) .056(11) .027(13) .049(13) .011(9) C324 .117(17) .072(11) .121(17) .020(11) .084(16) .007(12) C325 .108(15) .082(12) .122(16) .042(10) .067(14) .025(12) C326 .128(15) .092(12) .083(12) .054(11) .069(12) .032(10) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _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 ? #ActaC _refine_ls_number_reflns 4591 #ActaC _refine_ls_number_parameters 505 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .088 #ActaC _refine_ls_R_factor_obs .049 #ActaC _refine_ls_wR_factor_all .052 #ActaC _refine_ls_wR_factor_obs .046 #ActaC _refine_ls_goodness_of_fit_all 1.626 #ActaC _refine_ls_goodness_of_fit_obs 1.88 #ActaC _refine_ls_shift/esd_max .077 #ActaC _refine_ls_shift/esd_mean .002 #ActaC _refine_diff_density_min -1.369 #ActaC _refine_diff_density_max 2.004 #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 Au1 Ru1 2.7079(15) . . ? Au1 Ru2 2.7543(17) . . ? Au1 C12 2.684(13) . . ? Au1 C22 2.746(17) . . ? Au1 P1 2.291(3) . . ? Ru1 Ru2 2.8907(19) . . ? Ru1 Ru3 2.887(2) . . ? Ru1 C11 1.869(15) . . ? Ru1 C12 1.916(16) . . ? Ru1 C13 1.888(14) . . ? Ru1 C1 2.071(14) . . ? Ru2 Ru3 2.779(2) . . ? Ru2 C21 1.862(17) . . ? Ru2 C22 1.905(13) . . ? Ru2 C23 1.875(17) . . ? Ru2 C1 2.015(11) . . ? Ru3 C31 1.885(14) . . ? Ru3 C32 1.920(17) . . ? Ru3 C33 1.973(15) . . ? Ru3 C1 2.207(12) . . ? Ru3 C2 2.291(12) . . ? C11 O11 1.150(18) . . ? C12 O12 1.16(2) . . ? C13 O13 1.139(18) . . ? C21 O21 1.17(2) . . ? C22 O22 1.163(16) . . ? C23 O23 1.14(2) . . ? C31 O31 1.147(17) . . ? C32 O32 1.12(2) . . ? C33 O33 1.090(19) . . ? P1 C111 1.809(13) . . ? P1 C121 1.814(12) . . ? P1 C131 1.837(14) . . ? C111 C112 1.36(2) . . ? C111 C116 1.384(16) . . ? C112 C113 1.39(2) . . ? C112 H112 .984(12) . . ? C113 C114 1.38(2) . . ? C113 H113 .992(18) . . ? C114 C115 1.37(3) . . ? C114 H114 .991(16) . . ? C115 C116 1.34(2) . . ? C115 H115 .975(14) . . ? C116 H116 .984(15) . . ? C121 C122 1.38(2) . . ? C121 C126 1.36(2) . . ? C122 C123 1.38(2) . . ? C122 H122 1.006(18) . . ? C123 C124 1.36(3) . . ? C123 H123 .989(16) . . ? C124 C125 1.36(3) . . ? C124 H124 .986(17) . . ? C125 C126 1.38(2) . . ? C125 H125 .985(18) . . ? C126 H126 .981(14) . . ? C131 C132 1.367(17) . . ? C131 C136 1.377(15) . . ? C132 C133 1.38(2) . . ? C132 H132 .979(11) . . ? C133 C134 1.362(18) . . ? C133 H133 .988(15) . . ? C134 C135 1.34(2) . . ? C134 H134 .979(17) . . ? C135 C136 1.38(2) . . ? C135 H135 .986(12) . . ? C136 H136 .984(13) . . ? C1 C2 1.35(2) . . ? C2 C3 1.31(2) . . ? C3 C311 1.51(2) . . ? C3 C321 1.52(2) . . ? C311 C312 1.35(2) . . ? C311 C316 1.39(2) . . ? C312 C313 1.40(2) . . ? C312 H312 .995(16) . . ? C313 C314 1.37(3) . . ? C313 H313 .999(16) . . ? C314 C315 1.33(3) . . ? C314 H314 .98(2) . . ? C315 C316 1.37(2) . . ? C315 H315 .998(18) . . ? C316 H316 .997(14) . . ? C321 C322 1.37(3) . . ? C321 C326 1.39(3) . . ? C322 C323 1.39(3) . . ? C322 H322 1.003(19) . . ? C323 C324 1.34(3) . . ? C323 H323 .986(17) . . ? C324 C325 1.34(3) . . ? C324 H324 .98(2) . . ? C325 C326 1.39(3) . . ? C325 H325 .99(2) . . ? C326 H326 .997(17) . . ? 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 Au1 Ru3 3.9955(18) . . ? Au1 O12 3.351(11) . . ? Au1 C13 3.247(11) . . ? Au1 O22 3.429(12) . . ? Au1 C23 3.231(19) . . ? Au1 C31 3.688(16) . . ? Au1 C111 3.432(12) . . ? Au1 C112 3.554(14) . . ? Au1 C121 3.402(11) . . ? Au1 C131 3.524(13) . . ? Au1 C136 3.647(15) . . ? Au1 H112 2.981(2) . . ? Au1 H136 3.0548(12) . . ? Ru1 O11 3.019(11) . . ? Ru1 O12 3.074(12) . . ? Ru1 O13 3.025(11) . . ? Ru1 C2 3.035(15) . . ? Ru2 O21 3.029(13) . . ? Ru2 O22 3.063(10) . . ? Ru2 O23 3.016(12) . . ? Ru2 C31 3.345(16) . . ? Ru2 C32 3.423(17) . . ? Ru2 C2 3.142(14) . . ? Ru3 C21 3.477(16) . . ? Ru3 O31 3.032(10) . . ? Ru3 O32 3.039(13) . . ? Ru3 O33 3.063(11) . . ? Ru3 C3 3.309(14) . . ? C11 C12 2.82(2) . . ? C11 C13 2.75(2) . . ? C11 C1 2.83(2) . . ? C12 C13 2.84(2) . . ? C13 C1 2.95(2) . . ? C21 C22 2.73(2) . . ? C21 C23 2.71(3) . . ? C21 C1 2.84(2) . . ? O21 H325 2.633(12) . 2_665 ? C22 C23 2.84(2) . . ? C22 P1 3.953(18) . . ? O22 P1 3.979(14) . . ? C31 C32 2.69(2) . . ? C31 C33 2.957(19) . . ? C32 C33 2.90(2) . . ? C32 C2 2.969(19) . . ? O32 H115 2.603(10) . 2_676 ? O33 H123 2.588(11) . 2_675 ? P1 C112 2.732(16) . . ? P1 C113 4.048(17) . . ? P1 C116 2.820(13) . . ? P1 C122 2.764(15) . . ? P1 C126 2.786(15) . . ? P1 C132 2.802(15) . . ? P1 C136 2.786(14) . . ? P1 H112 2.815(4) . . ? P1 H116 2.942(3) . . ? P1 H122 2.873(3) . . ? P1 H126 2.890(4) . . ? P1 H132 2.893(4) . . ? P1 H136 2.880(3) . . ? C111 C113 2.39(2) . . ? C111 C114 2.77(2) . . ? C111 C115 2.386(18) . . ? C111 C121 2.893(19) . . ? C111 C131 2.863(18) . . ? C111 H112 2.039(12) . . ? C111 H116 2.055(11) . . ? C112 C114 2.39(2) . . ? C112 C115 2.735(18) . . ? C112 C116 2.352(18) . . ? C112 H113 2.072(16) . . ? C113 C115 2.37(2) . . ? C113 C116 2.72(2) . . ? C113 H112 2.062(14) . . ? C113 H114 2.050(14) . . ? C114 C116 2.35(2) . . ? C114 H113 2.073(17) . . ? C114 H115 2.025(18) . . ? C115 H114 2.068(18) . . ? C115 H116 2.011(17) . . ? C116 H115 2.029(13) . . ? C121 C123 2.39(2) . . ? C121 C124 2.75(2) . . ? C121 C125 2.40(2) . . ? C121 C131 2.900(17) . . ? C121 H122 2.085(13) . . ? C121 H126 2.026(14) . . ? C122 C124 2.37(2) . . ? C122 C125 2.75(3) . . ? C122 C126 2.35(2) . . ? C122 H123 2.066(15) . . ? C123 C125 2.37(3) . . ? C123 C126 2.72(2) . . ? C123 H122 2.06(2) . . ? C123 H124 2.03(2) . . ? C124 C126 2.35(2) . . ? C124 H123 2.04(2) . . ? C124 H125 2.03(2) . . ? C125 H124 2.047(18) . . ? C125 H126 2.041(17) . . ? C126 H125 2.084(15) . . ? C131 C133 2.38(2) . . ? C131 C134 2.74(2) . . ? C131 C135 2.384(17) . . ? C131 H126 2.696(12) . . ? C131 H132 2.035(10) . . ? C131 H136 2.058(10) . . ? C132 C134 2.37(2) . . ? C132 C135 2.725(16) . . ? C132 C136 2.365(15) . . ? C132 H133 2.067(14) . . ? C133 C135 2.348(18) . . ? C133 C136 2.74(2) . . ? C133 H132 2.053(16) . . ? C133 H134 2.033(15) . . ? C134 C136 2.36(2) . . ? C134 H133 2.043(13) . . ? C134 H135 2.012(14) . . ? C135 H134 2.009(16) . . ? C135 H136 2.057(16) . . ? C136 H135 2.062(14) . . ? C1 C3 2.53(2) . . ? C1 H316 2.550(12) . . ? C2 C311 2.452(19) . . ? C2 C316 2.94(2) . . ? C2 C321 2.44(2) . . ? C2 H316 2.653(15) . . ? C3 C312 2.51(2) . . ? C3 C316 2.51(2) . . ? C3 C322 2.53(3) . . ? C3 C326 2.50(3) . . ? C3 H312 2.668(14) . . ? C3 H316 2.661(17) . . ? C3 H326 2.676(18) . . ? C311 C313 2.39(2) . . ? C311 C314 2.78(2) . . ? C311 C315 2.40(2) . . ? C311 C321 2.56(2) . . ? C311 H312 2.022(13) . . ? C311 H316 2.070(14) . . ? C312 C314 2.40(3) . . ? C312 C315 2.72(2) . . ? C312 C316 2.34(2) . . ? C312 C321 2.89(2) . . ? C312 H313 2.069(14) . . ? C313 C315 2.34(3) . . ? C313 C316 2.72(2) . . ? C313 H312 2.083(19) . . ? C313 H314 2.07(2) . . ? C314 C316 2.36(2) . . ? C314 H313 2.08(2) . . ? C314 H315 2.03(2) . . ? C315 H314 1.993(18) . . ? C315 H316 2.061(17) . . ? C316 H315 2.047(16) . . ? C321 C323 2.38(2) . . ? C321 C324 2.74(3) . . ? C321 C325 2.40(3) . . ? C321 H312 2.484(13) . . ? C321 H322 2.090(17) . . ? C321 H326 2.091(18) . . ? C322 C324 2.37(3) . . ? C322 C325 2.75(3) . . ? C322 C326 2.39(3) . . ? C322 H323 2.07(2) . . ? C323 C325 2.34(3) . . ? C323 C326 2.74(2) . . ? C323 H322 2.06(2) . . ? C323 H324 2.02(2) . . ? C324 C326 2.37(3) . . ? C324 H323 2.01(2) . . ? C324 H325 2.02(2) . . ? C325 H324 2.00(2) . . ? C325 H326 2.07(2) . . ? C326 H325 2.08(2) . . ? H112 H113 2.3627(14) . . ? H113 H114 2.3715(8) . . ? H114 H115 2.3535(9) . . ? H115 H116 2.3209(14) . . ? H122 H123 2.3712(7) . . ? H123 H124 2.3154(8) . . ? H124 H125 2.3468(10) . . ? H125 H126 2.3772(7) . . ? H132 H133 2.3753(9) . . ? H133 H134 2.3385(8) . . ? H134 H135 2.3008(9) . . ? H135 H136 2.3691(8) . . ? H312 H313 2.3737(8) . . ? H314 H315 2.2968(9) . . ? H315 H316 2.3479(8) . . ? H322 H323 2.3678(10) . . ? H323 H324 2.3088(9) . . ? H324 H325 2.2950(12) . . ? H325 H326 2.3862(11) . . ? 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 Ru1 Au1 Ru2 63.90(4) . . . ? Ru1 Au1 C12 41.6(3) . . . ? Ru1 Au1 C22 101.7(3) . . . ? Ru1 Au1 P1 153.35(10) . . . ? Ru2 Au1 C12 104.7(3) . . . ? Ru2 Au1 C22 40.5(3) . . . ? Ru2 Au1 P1 142.45(10) . . . ? C12 Au1 C22 136.9(4) . . . ? C12 Au1 P1 111.8(3) . . . ? C22 Au1 P1 103.0(3) . . . ? Au1 Ru1 Ru2 58.83(4) . . . ? Au1 Ru1 Ru3 91.08(4) . . . ? Au1 Ru1 C11 165.0(5) . . . ? Au1 Ru1 C12 68.5(4) . . . ? Au1 Ru1 C13 88.0(4) . . . ? Au1 Ru1 C1 103.0(3) . . . ? Ru2 Ru1 Ru3 57.49(5) . . . ? Ru2 Ru1 C11 135.8(5) . . . ? Ru2 Ru1 C12 126.0(3) . . . ? Ru2 Ru1 C13 92.7(4) . . . ? Ru2 Ru1 C1 44.2(3) . . . ? Ru3 Ru1 C11 95.8(5) . . . ? Ru3 Ru1 C12 115.8(4) . . . ? Ru3 Ru1 C13 144.6(5) . . . ? Ru3 Ru1 C1 49.6(3) . . . ? C11 Ru1 C12 96.5(6) . . . ? C11 Ru1 C13 94.0(6) . . . ? C11 Ru1 C1 91.6(6) . . . ? C12 Ru1 C13 96.7(6) . . . ? C12 Ru1 C1 164.2(5) . . . ? C13 Ru1 C1 96.3(6) . . . ? Au1 Ru2 Ru1 57.27(4) . . . ? Au1 Ru2 Ru3 92.45(5) . . . ? Au1 Ru2 C21 162.3(4) . . . ? Au1 Ru2 C22 69.5(5) . . . ? Au1 Ru2 C23 86.3(6) . . . ? Au1 Ru2 C1 103.0(4) . . . ? Ru1 Ru2 Ru3 61.19(5) . . . ? Ru1 Ru2 C21 139.9(4) . . . ? Ru1 Ru2 C22 122.5(5) . . . ? Ru1 Ru2 C23 99.1(5) . . . ? Ru1 Ru2 C1 45.8(4) . . . ? Ru3 Ru2 C21 95.0(5) . . . ? Ru3 Ru2 C22 104.2(5) . . . ? Ru3 Ru2 C23 156.4(4) . . . ? Ru3 Ru2 C1 51.9(4) . . . ? C21 Ru2 C22 93.1(7) . . . ? C21 Ru2 C23 93.1(8) . . . ? C21 Ru2 C1 94.2(5) . . . ? C22 Ru2 C23 97.5(6) . . . ? C22 Ru2 C1 155.5(6) . . . ? C23 Ru2 C1 105.5(6) . . . ? Ru1 Ru3 Ru2 61.32(4) . . . ? Ru1 Ru3 C31 103.7(5) . . . ? Ru1 Ru3 C32 149.1(5) . . . ? Ru1 Ru3 C33 108.2(4) . . . ? Ru1 Ru3 C1 45.6(4) . . . ? Ru1 Ru3 C2 70.7(4) . . . ? Ru2 Ru3 C31 89.5(5) . . . ? Ru2 Ru3 C32 91.7(5) . . . ? Ru2 Ru3 C33 167.5(3) . . . ? Ru2 Ru3 C1 45.9(3) . . . ? Ru2 Ru3 C2 75.9(4) . . . ? C31 Ru3 C32 89.9(6) . . . ? C31 Ru3 C33 100.0(6) . . . ? C31 Ru3 C1 132.2(6) . . . ? C31 Ru3 C2 165.4(6) . . . ? C32 Ru3 C33 96.3(6) . . . ? C32 Ru3 C1 105.2(6) . . . ? C32 Ru3 C2 89.2(5) . . . ? C33 Ru3 C1 122.2(5) . . . ? C33 Ru3 C2 94.5(5) . . . ? C1 Ru3 C2 34.9(5) . . . ? Ru1 C11 O11 178.5(16) . . . ? Au1 C12 Ru1 69.9(4) . . . ? Au1 C12 O12 115.4(9) . . . ? Ru1 C12 O12 173.1(12) . . . ? Ru1 C13 O13 176.8(14) . . . ? Ru2 C21 O21 179.4(13) . . . ? Au1 C22 Ru2 70.0(5) . . . ? Au1 C22 O22 116.6(12) . . . ? Ru2 C22 O22 173.3(16) . . . ? Ru2 C23 O23 177.9(12) . . . ? Ru3 C31 O31 179.3(15) . . . ? Ru3 C32 O32 178.4(14) . . . ? Ru3 C33 O33 177.3(11) . . . ? Au1 P1 C111 113.1(4) . . . ? Au1 P1 C121 111.4(4) . . . ? Au1 P1 C131 116.8(3) . . . ? C111 P1 C121 105.9(5) . . . ? C111 P1 C131 103.5(6) . . . ? C121 P1 C131 105.2(6) . . . ? P1 C111 C112 118.5(9) . . . ? P1 C111 C116 123.5(11) . . . ? C112 C111 C116 118.0(12) . . . ? C111 C112 C113 120.7(12) . . . ? C111 C112 H112 120.1(14) . . . ? C113 C112 H112 119.2(15) . . . ? C112 C113 C114 119.4(16) . . . ? C112 C113 H113 119.4(13) . . . ? C114 C113 H113 121.1(15) . . . ? C113 C114 C115 119.4(15) . . . ? C113 C114 H114 119.0(18) . . . ? C115 C114 H114 121.6(15) . . . ? C114 C115 C116 120.3(13) . . . ? C114 C115 H115 118.5(16) . . . ? C116 C115 H115 121.1(16) . . . ? C111 C116 C115 121.9(14) . . . ? C111 C116 H116 119.5(14) . . . ? C115 C116 H116 118.6(12) . . . ? P1 C121 C122 119.1(11) . . . ? P1 C121 C126 122.4(10) . . . ? C122 C121 C126 118.4(12) . . . ? C121 C122 C123 120.1(16) . . . ? C121 C122 H122 120.9(14) . . . ? C123 C122 H122 119.0(16) . . . ? C122 C123 C124 120.0(16) . . . ? C122 C123 H123 121(2) . . . ? C124 C123 H123 119.4(18) . . . ? C123 C124 C125 121.0(16) . . . ? C123 C124 H124 118.2(18) . . . ? C125 C124 H124 120.8(18) . . . ? C124 C125 C126 118.3(16) . . . ? C124 C125 H125 119.4(16) . . . ? C126 C125 H125 122.3(18) . . . ? C121 C126 C125 122.3(14) . . . ? C121 C126 H126 119.3(13) . . . ? C125 C126 H126 118.4(16) . . . ? P1 C131 C132 121.3(8) . . . ? P1 C131 C136 119.5(10) . . . ? C132 C131 C136 119.1(12) . . . ? C131 C132 C133 120.5(11) . . . ? C131 C132 H132 119.4(13) . . . ? C133 C132 H132 120.1(12) . . . ? C132 C133 C134 119.3(14) . . . ? C132 C133 H133 120.8(13) . . . ? C134 C133 H133 119.9(17) . . . ? C133 C134 C135 120.9(15) . . . ? C133 C134 H134 119.6(15) . . . ? C135 C134 H134 119.5(12) . . . ? C134 C135 C136 120.5(11) . . . ? C134 C135 H135 119.2(15) . . . ? C136 C135 H135 120.3(14) . . . ? C131 C136 C135 119.6(12) . . . ? C131 C136 H136 120.4(14) . . . ? C135 C136 H136 119.9(11) . . . ? Ru1 C1 Ru2 90.0(5) . . . ? Ru1 C1 Ru3 84.8(5) . . . ? Ru1 C1 C2 123.6(11) . . . ? Ru2 C1 Ru3 82.2(4) . . . ? Ru2 C1 C2 137.0(10) . . . ? Ru3 C1 C2 76.0(8) . . . ? Ru3 C2 C1 69.1(7) . . . ? Ru3 C2 C3 131.7(11) . . . ? C1 C2 C3 144.4(16) . . . ? C2 C3 C311 120.5(15) . . . ? C2 C3 C321 118.5(14) . . . ? C311 C3 C321 115.1(11) . . . ? C3 C311 C312 122.5(13) . . . ? C3 C311 C316 119.4(12) . . . ? C312 C311 C316 117.7(13) . . . ? C311 C312 C313 121.3(15) . . . ? C311 C312 H312 118.6(14) . . . ? C313 C312 H312 120.2(14) . . . ? C312 C313 C314 119.6(15) . . . ? C312 C313 H313 118.4(18) . . . ? C314 C313 H313 122.0(16) . . . ? C313 C314 C315 119.4(17) . . . ? C313 C314 H314 122.4(18) . . . ? C315 C314 H314 118(2) . . . ? C314 C315 C316 121.4(17) . . . ? C314 C315 H315 120.1(18) . . . ? C316 C315 H315 118.5(16) . . . ? C311 C316 C315 120.6(14) . . . ? C311 C316 H316 119.3(14) . . . ? C315 C316 H316 120.0(16) . . . ? C3 C321 C322 122.0(17) . . . ? C3 C321 C326 118.3(15) . . . ? C322 C321 C326 119.7(17) . . . ? C321 C322 C323 119.2(18) . . . ? C321 C322 H322 122.4(19) . . . ? C323 C322 H322 118.4(18) . . . ? C322 C323 C324 120.5(18) . . . ? C322 C323 H323 121(2) . . . ? C324 C323 H323 119(2) . . . ? C323 C324 C325 121(2) . . . ? C323 C324 H324 120(2) . . . ? C325 C324 H324 119(2) . . . ? C324 C325 C326 120(2) . . . ? C324 C325 H325 119(2) . . . ? C326 C325 H325 121(2) . . . ? C321 C326 C325 119.1(16) . . . ? C321 C326 H326 121.3(17) . . . ? C325 C326 H326 119.6(19) . . . ? 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 19 _reflns_limit_k_min -16 _reflns_limit_k_max 15 _reflns_limit_l_min -11 _reflns_limit_l_max 11 _reflns_number_total 7359 #ActaC _reflns_number_observed 4591 #ActaC _reflns_observed_criterion refl_observed_if_I____>3.000_sigma(I___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 12.962 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 5.1375 _publ_requested_journal 'J.Chem.Soc.,Dalton' #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Dr.B.W.Skelton University of Western Australia Chemistry Department Nedlands, W.A. 6907 Australia ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 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_br568 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C58 H42 O8 P2 Ru3' _chemical_formula_moiety ? _chemical_formula_weight 1232.12 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/c_1 _symmetry_space_group_name_Hall -p_2ybc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 10.6600(10) _cell_length_b 14.393(4) _cell_length_c 34.288(11) _cell_angle_alpha 90.00000 _cell_angle_beta 95.38(2) _cell_angle_gamma 90.00000 _cell_volume 5238(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.563 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8 _cell_measurement_theta_min 15.2 _cell_measurement_theta_max 16.0 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .969 _exptl_crystal_description block _exptl_crystal_size_max .28 _exptl_crystal_size_mid .12 _exptl_crystal_size_min .1 _exptl_crystal_size_rad ? _exptl_crystal_colour black _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '\2Q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_T_max 0.92 _diffrn_reflns_number 10630 _reflns_number_total 9206 _reflns_Friedel_coverage ? _reflns_number_gt 9206 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 24.98 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .061 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_standards_number 8 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 3600 #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _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 ? #ActaC _refine_ls_number_reflns 5018 #ActaC _refine_ls_number_parameters 640 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .117 #ActaC _refine_ls_R_factor_obs .055 #ActaC _refine_ls_wR_factor_all .065 #ActaC _refine_ls_wR_factor_obs .054 #ActaC _refine_ls_goodness_of_fit_all 1.528 #ActaC _refine_ls_goodness_of_fit_obs 1.778 #ActaC _refine_ls_shift/esd_max .055 #ActaC _refine_ls_shift/esd_mean .004 #ActaC _refine_diff_density_min -1.389 #ActaC _refine_diff_density_max .714 #ActaC # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction 'xtal ADDREF' _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 232 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 32 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 168 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 8 .090027 .094971 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 12 -1.42 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 .15836(8) .57481(6) .61073(2) .0371(5) Uani ? ? 1.00000 ? ? Ru2 .23412(8) .65790(6) .69738(2) .0337(5) Uani ? ? 1.00000 ? ? Ru3 .00988(8) .70619(7) .65224(2) .0388(5) Uani ? ? 1.00000 ? ? C11 .1023(10) .6311(8) .5639(3) .050(7) Uani ? ? 1.00000 ? ? O11 .0701(8) .6700(7) .5362(2) .077(6) Uani ? ? 1.00000 ? ? C12 .3151(11) .5549(8) .5913(3) .051(7) Uani ? ? 1.00000 ? ? O12 .4071(8) .5478(7) .5767(2) .077(6) Uani ? ? 1.00000 ? ? C21 .1802(10) .5999(8) .7441(3) .041(7) Uani ? ? 1.00000 ? ? O21 .1388(8) .5678(6) .7702(2) .074(6) Uani ? ? 1.00000 ? ? C22 .2471(10) .7731(8) .7192(3) .040(6) Uani ? ? 1.00000 ? ? O22 .2602(8) .8462(6) .7329(2) .064(6) Uani ? ? 1.00000 ? ? C31 -.0688(10) .6362(8) .6915(3) .044(7) Uani ? ? 1.00000 ? ? O31 -.1187(8) .5986(7) .7138(2) .073(6) Uani ? ? 1.00000 ? ? C32 -.1294(11) .7372(9) .6140(3) .056(8) Uani ? ? 1.00000 ? ? O32 -.2121(8) .7492(8) .5922(3) .097(7) Uani ? ? 1.00000 ? ? C33 -.0026(10) .8168(9) .6815(3) .052(8) Uani ? ? 1.00000 ? ? O33 -.0098(8) .8855(6) .6988(3) .077(7) Uani ? ? 1.00000 ? ? P1 .0791(3) .4206(2) .59484(8) .0427(17) Uani ? ? 1.00000 ? ? C111 -.0737(10) .4040(9) .5664(3) .047(7) Uani ? ? 1.00000 ? ? C112 -.1294(11) .3186(9) .5628(3) .064(9) Uani ? ? 1.00000 ? ? C113 -.2459(13) .3059(11) .5416(4) .081(10) Uani ? ? 1.00000 ? ? C114 -.3035(13) .3795(13) .5231(4) .083(11) Uani ? ? 1.00000 ? ? C115 -.2521(12) .4660(11) .5266(4) .076(10) Uani ? ? 1.00000 ? ? C116 -.1342(12) .4788(9) .5479(4) .065(9) Uani ? ? 1.00000 ? ? C121 .0536(10) .3561(8) .6391(3) .046(7) Uani ? ? 1.00000 ? ? C122 -.0215(11) .3983(9) .6646(4) .064(9) Uani ? ? 1.00000 ? ? C123 -.0446(12) .3540(10) .6992(4) .066(9) Uani ? ? 1.00000 ? ? C124 .0066(15) .2714(11) .7086(4) .077(10) Uani ? ? 1.00000 ? ? C125 .0829(14) .2296(11) .6840(5) .088(11) Uani ? ? 1.00000 ? ? C126 .1070(14) .2718(10) .6490(4) .077(10) Uani ? ? 1.00000 ? ? C131 .1883(9) .3482(8) .5704(3) .043(6) Uani ? ? 1.00000 ? ? C132 .1624(11) .3107(9) .5337(3) .059(8) Uani ? ? 1.00000 ? ? C133 .2541(15) .2624(10) .5156(4) .081(10) Uani ? ? 1.00000 ? ? C134 .3717(14) .2518(10) .5350(5) .081(11) Uani ? ? 1.00000 ? ? C135 .3995(12) .2886(10) .5713(4) .076(10) Uani ? ? 1.00000 ? ? C136 .3093(11) .3370(9) .5890(3) .061(8) Uani ? ? 1.00000 ? ? P2 .4497(3) .64143(19) .71342(8) .0369(16) Uani ? ? 1.00000 ? ? C211 .5228(10) .5518(9) .6855(3) .051(8) Uani ? ? 1.00000 ? ? C212 .4925(12) .4609(10) .6911(4) .067(9) Uani ? ? 1.00000 ? ? C213 .5462(17) .3930(10) .6691(5) .091(12) Uani ? ? 1.00000 ? ? C214 .6309(16) .4145(15) .6432(6) .105(14) Uani ? ? 1.00000 ? ? C215 .6574(14) .5050(14) .6375(5) .097(12) Uani ? ? 1.00000 ? ? C216 .6079(11) .5750(10) .6580(4) .067(9) Uani ? ? 1.00000 ? ? C221 .5396(9) .7472(8) .7064(3) .041(6) Uani ? ? 1.00000 ? ? C222 .5100(11) .7971(8) .6724(3) .054(7) Uani ? ? 1.00000 ? ? C223 .5798(12) .8729(9) .6635(3) .063(8) Uani ? ? 1.00000 ? ? C224 .6778(12) .9021(9) .6896(4) .065(9) Uani ? ? 1.00000 ? ? C225 .7074(11) .8555(9) .7238(4) .061(8) Uani ? ? 1.00000 ? ? C226 .6398(10) .7768(9) .7318(3) .052(7) Uani ? ? 1.00000 ? ? C231 .5033(10) .6121(8) .7643(3) .048(7) Uani ? ? 1.00000 ? ? C232 .6095(12) .5553(9) .7735(3) .065(8) Uani ? ? 1.00000 ? ? C233 .6514(14) .5394(10) .8135(5) .086(11) Uani ? ? 1.00000 ? ? C234 .5893(17) .5829(11) .8419(4) .091(12) Uani ? ? 1.00000 ? ? C235 .4806(16) .6341(9) .8334(4) .082(10) Uani ? ? 1.00000 ? ? C236 .4435(11) .6487(8) .7941(3) .058(8) Uani ? ? 1.00000 ? ? C1 .2086(9) .6996(8) .6399(3) .038(6) Uani ? ? 1.00000 ? ? C2 .1603(9) .7769(9) .6218(3) .044(7) Uani ? ? 1.00000 ? ? C3 .1673(10) .8526(9) .5982(3) .049(7) Uani ? ? 1.00000 ? ? C311 .0558(11) .9143(9) .5877(4) .059(8) Uani ? ? 1.00000 ? ? C312 .0168(14) .9765(10) .6139(5) .086(11) Uani ? ? 1.00000 ? ? C313 -.086(2) 1.0344(12) .6033(6) .131(16) Uani ? ? 1.00000 ? ? C314 -.1469(17) 1.0235(13) .5656(7) .112(16) Uani ? ? 1.00000 ? ? C315 -.1094(19) .9676(14) .5398(6) .117(16) Uani ? ? 1.00000 ? ? C316 -.0046(14) .9091(10) .5503(4) .084(10) Uani ? ? 1.00000 ? ? C321 .2852(11) .8704(9) .5795(3) .048(7) Uani ? ? 1.00000 ? ? C322 .3098(13) .9603(9) .5646(3) .064(9) Uani ? ? 1.00000 ? ? C323 .4199(17) .9758(11) .5484(4) .083(11) Uani ? ? 1.00000 ? ? C324 .5086(15) .9087(14) .5464(4) .086(12) Uani ? ? 1.00000 ? ? C325 .4877(13) .8226(11) .5603(4) .079(10) Uani ? ? 1.00000 ? ? C326 .3755(12) .8043(10) .5761(3) .064(9) Uani ? ? 1.00000 ? ? O .2248(6) .5276(5) .66741(18) .040(4) Uani ? ? 1.00000 ? ? H112 -.08466 .26428 .57562 .08500 Uiso ? ? 1.00000 ? ? H113 -.28773 .24549 .54005 .09700 Uiso ? ? 1.00000 ? ? H114 -.38191 .37033 .50680 .10000 Uiso ? ? 1.00000 ? ? H115 -.29785 .52018 .51416 .09300 Uiso ? ? 1.00000 ? ? H116 -.09469 .54160 .54979 .08100 Uiso ? ? 1.00000 ? ? H122 -.06053 .45993 .65841 .08100 Uiso ? ? 1.00000 ? ? H123 -.09720 .38411 .71751 .08300 Uiso ? ? 1.00000 ? ? H124 -.01036 .23949 .73328 .08400 Uiso ? ? 1.00000 ? ? H125 .11938 .16875 .69094 .10200 Uiso ? ? 1.00000 ? ? H126 .16250 .24032 .63164 .09300 Uiso ? ? 1.00000 ? ? H132 .07704 .31686 .52029 .07200 Uiso ? ? 1.00000 ? ? H133 .23677 .23701 .48938 .10000 Uiso ? ? 1.00000 ? ? H134 .43704 .21639 .52300 .09600 Uiso ? ? 1.00000 ? ? H135 .48378 .28105 .58469 .09100 Uiso ? ? 1.00000 ? ? H136 .32939 .36412 .61502 .07600 Uiso ? ? 1.00000 ? ? H212 .43456 .44433 .71074 .08500 Uiso ? ? 1.00000 ? ? H213 .52317 .32696 .67188 .10600 Uiso ? ? 1.00000 ? ? H214 .67280 .36630 .62926 .12300 Uiso ? ? 1.00000 ? ? H215 .71527 .52048 .61752 .11600 Uiso ? ? 1.00000 ? ? H216 .62918 .64038 .65356 .08500 Uiso ? ? 1.00000 ? ? H222 .43970 .77648 .65395 .06500 Uiso ? ? 1.00000 ? ? H223 .55953 .90738 .63906 .07700 Uiso ? ? 1.00000 ? ? H224 .72692 .95638 .68330 .07800 Uiso ? ? 1.00000 ? ? H225 .77454 .87793 .74262 .07600 Uiso ? ? 1.00000 ? ? H226 .66469 .74051 .75566 .06700 Uiso ? ? 1.00000 ? ? H232 .65498 .52735 .75210 .08100 Uiso ? ? 1.00000 ? ? H233 .72442 .49903 .82045 .10000 Uiso ? ? 1.00000 ? ? H234 .62364 .57493 .86903 .10800 Uiso ? ? 1.00000 ? ? H235 .43201 .65893 .85460 .10200 Uiso ? ? 1.00000 ? ? H236 .36942 .68887 .78715 .07300 Uiso ? ? 1.00000 ? ? H312 .06136 .98231 .64089 .10800 Uiso ? ? 1.00000 ? ? H313 -.12129 1.07899 .62128 .15600 Uiso ? ? 1.00000 ? ? H314 -.22247 1.06013 .55730 .13000 Uiso ? ? 1.00000 ? ? H315 -.15323 .96536 .51376 .13000 Uiso ? ? 1.00000 ? ? H316 .02628 .86559 .53084 .10100 Uiso ? ? 1.00000 ? ? H322 .24605 1.01047 .56574 .08100 Uiso ? ? 1.00000 ? ? H323 .43565 1.03798 .53826 .10200 Uiso ? ? 1.00000 ? ? H324 .58619 .92389 .53473 .10800 Uiso ? ? 1.00000 ? ? H325 .55408 .77318 .55927 .10300 Uiso ? ? 1.00000 ? ? H326 .36000 .74038 .58519 .07900 Uiso ? ? 1.00000 ? ? H .01431 .58331 .64088 .05000 Uiso ? ? 1.00000 ? ? H0 .17630 .46870 .67464 .05000 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 .0365(5) .0473(6) .0271(5) -.0001(5) .0008(4) -.0021(5) Ru2 .0348(5) .0368(5) .0289(5) .0001(4) .0004(4) .0012(4) Ru3 .0330(5) .0459(6) .0373(5) .0031(5) .0028(4) .0022(5) C11 .052(7) .060(9) .038(7) -.007(6) -.001(6) .005(6) O11 .079(6) .110(8) .038(5) .005(6) -.008(5) .014(5) C12 .044(7) .052(8) .056(8) .001(6) .003(6) -.013(6) O12 .052(6) .107(8) .075(6) .010(5) .026(5) .008(6) C21 .038(6) .044(8) .040(7) .004(5) -.003(5) .005(6) O21 .086(7) .084(7) .054(5) .004(6) .025(5) .030(5) C22 .054(7) .032(7) .034(6) -.002(6) .010(5) .008(5) O22 .072(6) .055(6) .066(6) -.004(5) .013(4) -.017(5) C31 .041(7) .050(8) .041(7) -.011(6) -.004(5) .003(6) O31 .066(6) .102(8) .053(5) -.018(5) .020(5) .008(5) C32 .039(7) .067(9) .060(8) .002(7) -.005(6) .004(7) O32 .059(6) .143(10) .085(7) .015(6) -.019(5) .008(7) C33 .040(7) .052(9) .064(8) .008(6) .010(6) .011(7) O33 .068(6) .068(7) .097(8) .022(5) .010(5) -.023(6) P1 .0430(17) .051(2) .0331(15) -.0005(16) -.0017(13) -.0031(15) C111 .032(6) .065(9) .042(7) -.011(6) -.002(5) -.009(6) C112 .052(8) .079(11) .061(8) -.013(7) .001(6) .015(8) C113 .068(9) .093(12) .077(10) -.050(9) -.016(8) .014(9) C114 .066(10) .125(15) .055(9) -.017(10) -.020(7) .004(10) C115 .058(9) .085(12) .080(10) -.005(8) -.023(7) .008(9) C116 .052(8) .060(9) .081(10) -.007(7) -.010(7) -.004(8) C121 .046(7) .054(8) .037(6) .005(6) -.000(5) -.005(6) C122 .062(8) .072(10) .060(8) .001(7) .017(7) .020(7) C123 .068(9) .078(11) .055(8) .003(8) .027(7) .005(8) C124 .088(11) .087(13) .055(9) -.013(9) .002(8) .018(9) C125 .093(12) .081(12) .088(12) .011(9) -.004(9) .029(10) C126 .100(11) .074(11) .060(9) .012(9) .024(8) -.002(8) C131 .040(6) .056(8) .032(6) -.002(6) -.001(5) -.003(6) C132 .062(8) .075(10) .037(7) -.005(7) -.002(6) -.008(7) C133 .092(11) .096(12) .056(9) .005(10) .016(8) -.034(8) C134 .081(11) .073(11) .091(12) .013(9) .023(9) -.019(9) C135 .073(10) .070(10) .083(11) .019(8) -.001(8) -.014(9) C136 .051(8) .080(10) .050(7) .016(7) -.001(6) -.020(7) P2 .0367(16) .0362(18) .0365(16) -.0014(13) -.0034(12) .0001(14) C211 .039(7) .062(9) .051(7) .005(6) -.009(6) -.009(7) C212 .062(9) .047(9) .090(10) .009(7) -.009(7) -.003(8) C213 .105(14) .054(10) .104(14) .017(10) -.036(10) -.021(10) C214 .074(12) .119(17) .119(16) .038(12) -.013(10) -.062(14) C215 .066(10) .129(16) .098(12) .015(11) .014(8) -.070(13) C216 .050(8) .085(11) .064(8) .002(8) .001(7) -.016(8) C221 .036(6) .047(7) .041(6) -.008(5) .005(5) -.014(6) C222 .063(8) .049(8) .047(7) -.025(7) -.007(6) .014(6) C223 .074(9) .070(10) .045(7) -.026(8) .001(7) .004(7) C224 .063(9) .058(9) .076(10) -.014(7) .015(8) -.001(8) C225 .057(8) .067(10) .059(8) -.020(7) .000(6) -.008(8) C226 .045(7) .060(9) .049(7) -.008(6) .004(6) -.014(6) C231 .048(7) .048(8) .044(7) -.009(6) -.008(6) .001(6) C232 .065(9) .066(10) .059(8) -.002(7) -.016(7) .003(7) C233 .090(11) .067(11) .092(12) -.001(9) -.039(10) .031(9) C234 .133(15) .068(12) .062(10) -.030(11) -.041(10) .021(9) C235 .140(14) .058(10) .045(8) .001(10) -.016(9) .008(7) C236 .067(8) .058(9) .045(7) -.000(7) -.014(6) .005(7) C1 .034(6) .047(7) .034(6) -.001(5) .012(5) .007(5) C2 .034(6) .066(9) .031(6) .009(6) .002(5) -.009(6) C3 .054(7) .064(9) .028(6) .007(7) -.001(5) .012(6) C311 .057(8) .049(9) .069(9) -.010(7) -.009(7) .026(7) C312 .095(12) .055(10) .105(13) .026(9) -.009(10) .019(9) C313 .17(2) .067(12) .153(18) .047(13) -.008(15) -.024(13) C314 .089(13) .068(14) .17(2) .019(11) -.032(14) .013(14) C315 .120(16) .088(15) .132(18) .005(13) -.052(13) .028(13) C316 .092(11) .066(11) .087(11) .010(9) -.024(9) .017(9) C321 .058(8) .055(9) .028(6) -.012(7) -.007(6) .001(6) C322 .086(10) .055(9) .051(8) -.008(8) .006(7) .014(7) C323 .120(14) .079(12) .053(9) -.043(11) .022(9) .007(8) C324 .089(12) .121(16) .053(9) -.043(11) .027(8) -.003(10) C325 .064(9) .111(14) .065(9) -.016(9) .021(7) .011(9) C326 .067(9) .076(10) .048(8) -.020(8) -.004(7) .013(7) O .045(4) .037(4) .034(4) -.002(4) -.005(3) -.000(3) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru1 Ru2 . . 3.2341(13) ? Ru1 Ru3 . . 2.9205(13) ? Ru1 C11 . . 1.847(11) ? Ru1 C12 . . 1.878(12) ? Ru1 P1 . . 2.419(3) ? Ru1 C1 . . 2.100(10) ? Ru1 O . . 2.117(6) ? Ru1 H . . 1.9337(9) ? Ru2 Ru3 . . 2.8105(12) ? Ru2 C21 . . 1.940(11) ? Ru2 C22 . . 1.819(11) ? Ru2 P2 . . 2.324(3) ? Ru2 C1 . . 2.054(9) ? Ru2 O . . 2.136(6) ? Ru3 C31 . . 1.935(11) ? Ru3 C32 . . 1.938(11) ? Ru3 C33 . . 1.894(12) ? Ru3 C1 . . 2.201(10) ? Ru3 C2 . . 2.238(11) ? Ru3 H . . 1.8126(11) ? C11 O11 . . 1.129(14) ? C12 O12 . . 1.147(14) ? C21 O21 . . 1.133(14) ? C22 O22 . . 1.156(14) ? C31 O31 . . 1.111(14) ? C32 O32 . . 1.116(14) ? C33 O33 . . 1.159(15) ? P1 C111 . . 1.833(10) ? P1 C121 . . 1.822(11) ? P1 C131 . . 1.824(11) ? C111 C112 . . 1.366(18) ? C111 C116 . . 1.380(17) ? C112 C113 . . 1.391(18) ? C112 H112 . . .996(13) ? C113 C114 . . 1.35(2) ? C113 H113 . . .977(15) ? C114 C115 . . 1.36(2) ? C114 H114 . . .970(13) ? C115 C116 . . 1.404(17) ? C115 H115 . . .994(14) ? C116 H116 . . .997(13) ? C121 C122 . . 1.380(17) ? C121 C126 . . 1.369(19) ? C122 C123 . . 1.388(18) ? C122 H122 . . .994(13) ? C123 C124 . . 1.34(2) ? C123 H123 . . .981(13) ? C124 C125 . . 1.37(2) ? C124 H124 . . .994(14) ? C125 C126 . . 1.39(2) ? C125 H125 . . .979(15) ? C126 H126 . . .989(15) ? C131 C132 . . 1.374(15) ? C131 C136 . . 1.394(15) ? C132 C133 . . 1.39(2) ? C132 H132 . . .983(11) ? C133 C134 . . 1.37(2) ? C133 H133 . . .972(13) ? C134 C135 . . 1.36(2) ? C134 H134 . . .984(16) ? C135 C136 . . 1.373(19) ? C135 H135 . . .977(13) ? C136 H136 . . .980(11) ? P2 C211 . . 1.823(12) ? P2 C221 . . 1.827(11) ? P2 C231 . . 1.834(11) ? C211 C212 . . 1.367(19) ? C211 C216 . . 1.411(17) ? C212 C213 . . 1.39(2) ? C212 H212 . . .983(14) ? C213 C214 . . 1.36(3) ? C213 H213 . . .989(15) ? C214 C215 . . 1.35(3) ? C214 H214 . . .97(2) ? C215 C216 . . 1.36(2) ? C215 H215 . . .990(16) ? C216 H216 . . .983(14) ? C221 C222 . . 1.379(15) ? C221 C226 . . 1.381(14) ? C222 C223 . . 1.372(17) ? C222 H222 . . .981(11) ? C223 C224 . . 1.375(17) ? C223 H223 . . .980(12) ? C224 C225 . . 1.362(18) ? C224 H224 . . .976(13) ? C225 C226 . . 1.384(18) ? C225 H225 . . .974(12) ? C226 H226 . . .986(11) ? C231 C232 . . 1.408(17) ? C231 C236 . . 1.361(17) ? C232 C233 . . 1.42(2) ? C232 H232 . . 1.001(13) ? C233 C234 . . 1.38(2) ? C233 H233 . . .983(15) ? C234 C235 . . 1.38(2) ? C234 H234 . . .973(14) ? C235 C236 . . 1.383(17) ? C235 H235 . . .998(15) ? C236 H236 . . .989(12) ? C1 C2 . . 1.351(15) ? C2 C3 . . 1.365(16) ? C3 C311 . . 1.500(17) ? C3 C321 . . 1.485(16) ? C311 C312 . . 1.36(2) ? C311 C316 . . 1.384(19) ? C312 C313 . . 1.40(2) ? C312 H312 . . 1.004(15) ? C313 C314 . . 1.40(3) ? C313 H313 . . .99(2) ? C314 C315 . . 1.29(3) ? C314 H314 . . .983(18) ? C315 C316 . . 1.42(2) ? C315 H315 . . .97(2) ? C316 H316 . . .993(15) ? C321 C322 . . 1.425(18) ? C321 C326 . . 1.366(18) ? C322 C323 . . 1.36(2) ? C322 H322 . . .995(13) ? C323 C324 . . 1.36(2) ? C323 H323 . . .981(16) ? C324 C325 . . 1.35(2) ? C324 H324 . . .978(16) ? C325 C326 . . 1.38(2) ? C325 H325 . . 1.006(15) ? C326 H326 . . .989(13) ? O H0 . . 1.035(6) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published Ru2 Ru1 Ru3 . . . 54.05(3) ? Ru2 Ru1 C11 . . . 132.0(4) ? Ru2 Ru1 C12 . . . 103.3(3) ? Ru2 Ru1 P1 . . . 126.73(7) ? Ru2 Ru1 C1 . . . 38.4(3) ? Ru2 Ru1 O . . . 40.71(18) ? Ru2 Ru1 H . . . 68.15(3) ? Ru3 Ru1 C11 . . . 89.7(4) ? Ru3 Ru1 C12 . . . 144.4(4) ? Ru3 Ru1 P1 . . . 120.67(8) ? Ru3 Ru1 C1 . . . 48.7(3) ? Ru3 Ru1 O . . . 84.84(18) ? Ru3 Ru1 H . . . 37.31(3) ? C11 Ru1 C12 . . . 89.1(5) ? C11 Ru1 P1 . . . 97.4(4) ? C11 Ru1 C1 . . . 94.9(4) ? C11 Ru1 O . . . 172.7(4) ? C11 Ru1 H . . . 103.2(4) ? C12 Ru1 P1 . . . 94.8(4) ? C12 Ru1 C1 . . . 96.0(4) ? C12 Ru1 O . . . 92.6(4) ? C12 Ru1 H . . . 167.7(3) ? P1 Ru1 C1 . . . 163.7(3) ? P1 Ru1 O . . . 89.55(19) ? P1 Ru1 H . . . 84.28(7) ? C1 Ru1 O . . . 77.8(3) ? C1 Ru1 H . . . 82.6(3) ? O Ru1 H . . . 75.13(18) ? Ru1 Ru2 Ru3 . . . 57.27(3) ? Ru1 Ru2 C21 . . . 122.1(3) ? Ru1 Ru2 C22 . . . 135.9(3) ? Ru1 Ru2 P2 . . . 109.62(7) ? Ru1 Ru2 C1 . . . 39.4(3) ? Ru1 Ru2 O . . . 40.27(16) ? Ru3 Ru2 C21 . . . 105.0(3) ? Ru3 Ru2 C22 . . . 91.7(3) ? Ru3 Ru2 P2 . . . 157.90(8) ? Ru3 Ru2 C1 . . . 50.9(3) ? Ru3 Ru2 O . . . 87.32(17) ? C21 Ru2 C22 . . . 94.0(5) ? C21 Ru2 P2 . . . 97.1(3) ? C21 Ru2 C1 . . . 153.5(4) ? C21 Ru2 O . . . 90.9(4) ? C22 Ru2 P2 . . . 87.7(3) ? C22 Ru2 C1 . . . 97.3(4) ? C22 Ru2 O . . . 175.1(4) ? P2 Ru2 C1 . . . 107.2(3) ? P2 Ru2 O . . . 91.43(18) ? C1 Ru2 O . . . 78.4(3) ? Ru1 Ru3 Ru2 . . . 68.68(3) ? Ru1 Ru3 C31 . . . 107.0(3) ? Ru1 Ru3 C32 . . . 103.6(4) ? Ru1 Ru3 C33 . . . 150.6(3) ? Ru1 Ru3 C1 . . . 45.8(3) ? Ru1 Ru3 C2 . . . 67.8(3) ? Ru1 Ru3 H . . . 40.29(2) ? Ru2 Ru3 C31 . . . 83.7(3) ? Ru2 Ru3 C32 . . . 170.9(4) ? Ru2 Ru3 C33 . . . 90.8(3) ? Ru2 Ru3 C1 . . . 46.5(2) ? Ru2 Ru3 C2 . . . 76.1(3) ? Ru2 Ru3 H . . . 80.74(4) ? C31 Ru3 C32 . . . 103.6(5) ? C31 Ru3 C33 . . . 90.7(5) ? C31 Ru3 C1 . . . 126.8(4) ? C31 Ru3 C2 . . . 159.6(4) ? C31 Ru3 H . . . 70.3(3) ? C32 Ru3 C33 . . . 94.5(5) ? C32 Ru3 C1 . . . 124.8(4) ? C32 Ru3 C2 . . . 96.7(4) ? C32 Ru3 H . . . 96.5(4) ? C33 Ru3 C1 . . . 104.8(4) ? C33 Ru3 C2 . . . 87.4(5) ? C33 Ru3 H . . . 159.8(4) ? C1 Ru3 C2 . . . 35.4(4) ? C1 Ru3 H . . . 82.6(3) ? C2 Ru3 H . . . 108.0(3) ? Ru1 C11 O11 . . . 176.2(11) ? Ru1 C12 O12 . . . 174.0(10) ? Ru2 C21 O21 . . . 174.3(9) ? Ru2 C22 O22 . . . 177.4(10) ? Ru3 C31 O31 . . . 176.7(10) ? Ru3 C32 O32 . . . 175.5(11) ? Ru3 C33 O33 . . . 178.7(11) ? Ru1 P1 C111 . . . 120.9(4) ? Ru1 P1 C121 . . . 110.9(4) ? Ru1 P1 C131 . . . 113.8(4) ? C111 P1 C121 . . . 100.5(5) ? C111 P1 C131 . . . 104.8(5) ? C121 P1 C131 . . . 104.1(5) ? P1 C111 C112 . . . 121.5(9) ? P1 C111 C116 . . . 119.8(9) ? C112 C111 C116 . . . 118.6(10) ? C111 C112 C113 . . . 121.7(12) ? C111 C112 H112 . . . 118.7(11) ? C113 C112 H112 . . . 119.6(13) ? C112 C113 C114 . . . 119.1(14) ? C112 C113 H113 . . . 121.8(14) ? C114 C113 H113 . . . 119.1(13) ? C113 C114 C115 . . . 120.9(13) ? C113 C114 H114 . . . 119.6(17) ? C115 C114 H114 . . . 119.5(16) ? C114 C115 C116 . . . 119.9(13) ? C114 C115 H115 . . . 120.1(13) ? C116 C115 H115 . . . 120.0(14) ? C111 C116 C115 . . . 119.7(12) ? C111 C116 H116 . . . 120.0(11) ? C115 C116 H116 . . . 120.3(13) ? P1 C121 C122 . . . 116.4(9) ? P1 C121 C126 . . . 124.5(9) ? C122 C121 C126 . . . 119.1(11) ? C121 C122 C123 . . . 119.9(12) ? C121 C122 H122 . . . 120.9(12) ? C123 C122 H122 . . . 119.2(12) ? C122 C123 C124 . . . 121.0(13) ? C122 C123 H123 . . . 120.2(13) ? C124 C123 H123 . . . 118.8(13) ? C123 C124 C125 . . . 119.7(14) ? C123 C124 H124 . . . 120.9(15) ? C125 C124 H124 . . . 119.4(15) ? C124 C125 C126 . . . 120.7(14) ? C124 C125 H125 . . . 119.2(16) ? C126 C125 H125 . . . 120.1(16) ? C121 C126 C125 . . . 119.7(13) ? C121 C126 H126 . . . 121.0(13) ? C125 C126 H126 . . . 119.3(14) ? P1 C131 C132 . . . 124.3(8) ? P1 C131 C136 . . . 117.3(8) ? C132 C131 C136 . . . 118.2(10) ? C131 C132 C133 . . . 120.9(11) ? C131 C132 H132 . . . 119.3(11) ? C133 C132 H132 . . . 119.7(11) ? C132 C133 C134 . . . 119.2(12) ? C132 C133 H133 . . . 121.2(14) ? C134 C133 H133 . . . 119.5(15) ? C133 C134 C135 . . . 120.7(14) ? C133 C134 H134 . . . 120.3(15) ? C135 C134 H134 . . . 118.9(14) ? C134 C135 C136 . . . 120.1(12) ? C134 C135 H135 . . . 119.9(14) ? C136 C135 H135 . . . 120.0(13) ? C131 C136 C135 . . . 120.8(11) ? C131 C136 H136 . . . 119.0(11) ? C135 C136 H136 . . . 120.2(11) ? Ru2 P2 C211 . . . 114.2(4) ? Ru2 P2 C221 . . . 113.8(3) ? Ru2 P2 C231 . . . 117.5(4) ? C211 P2 C221 . . . 105.4(5) ? C211 P2 C231 . . . 103.0(5) ? C221 P2 C231 . . . 101.4(5) ? P2 C211 C212 . . . 119.1(9) ? P2 C211 C216 . . . 121.2(10) ? C212 C211 C216 . . . 119.7(12) ? C211 C212 C213 . . . 118.8(13) ? C211 C212 H212 . . . 120.0(13) ? C213 C212 H212 . . . 121.3(14) ? C212 C213 C214 . . . 121.9(15) ? C212 C213 H213 . . . 120.2(17) ? C214 C213 H213 . . . 117.9(17) ? C213 C214 C215 . . . 118.2(17) ? C213 C214 H214 . . . 121(2) ? C215 C214 H214 . . . 120.4(18) ? C214 C215 C216 . . . 122.9(16) ? C214 C215 H215 . . . 118.0(18) ? C216 C215 H215 . . . 119.1(19) ? C211 C216 C215 . . . 118.4(14) ? C211 C216 H216 . . . 120.1(13) ? C215 C216 H216 . . . 121.5(14) ? P2 C221 C222 . . . 117.6(8) ? P2 C221 C226 . . . 123.9(8) ? C222 C221 C226 . . . 118.3(10) ? C221 C222 C223 . . . 121.1(10) ? C221 C222 H222 . . . 119.2(11) ? C223 C222 H222 . . . 119.6(11) ? C222 C223 C224 . . . 119.5(11) ? C222 C223 H223 . . . 120.8(11) ? C224 C223 H223 . . . 119.7(12) ? C223 C224 C225 . . . 120.7(12) ? C223 C224 H224 . . . 119.4(13) ? C225 C224 H224 . . . 119.9(12) ? C224 C225 C226 . . . 119.5(11) ? C224 C225 H225 . . . 120.3(13) ? C226 C225 H225 . . . 120.2(12) ? C221 C226 C225 . . . 120.9(10) ? C221 C226 H226 . . . 119.5(11) ? C225 C226 H226 . . . 119.6(10) ? P2 C231 C232 . . . 121.2(9) ? P2 C231 C236 . . . 120.0(9) ? C232 C231 C236 . . . 118.8(10) ? C231 C232 C233 . . . 118.9(12) ? C231 C232 H232 . . . 120.3(11) ? C233 C232 H232 . . . 120.8(12) ? C232 C233 C234 . . . 118.7(13) ? C232 C233 H233 . . . 120.0(15) ? C234 C233 H233 . . . 121.2(16) ? C233 C234 C235 . . . 122.7(13) ? C233 C234 H234 . . . 117.3(16) ? C235 C234 H234 . . . 119.9(15) ? C234 C235 C236 . . . 116.5(13) ? C234 C235 H235 . . . 121.3(13) ? C236 C235 H235 . . . 122.3(14) ? C231 C236 C235 . . . 124.1(12) ? C231 C236 H236 . . . 117.6(11) ? C235 C236 H236 . . . 118.3(12) ? Ru1 C1 Ru2 . . . 102.2(5) ? Ru1 C1 Ru3 . . . 85.5(4) ? Ru1 C1 C2 . . . 114.6(7) ? Ru2 C1 Ru3 . . . 82.6(3) ? Ru2 C1 C2 . . . 133.7(8) ? Ru3 C1 C2 . . . 73.8(6) ? Ru3 C2 C1 . . . 70.8(6) ? Ru3 C2 C3 . . . 136.2(8) ? C1 C2 C3 . . . 152.9(10) ? C2 C3 C311 . . . 121.9(10) ? C2 C3 C321 . . . 119.3(10) ? C311 C3 C321 . . . 118.7(10) ? C3 C311 C312 . . . 121.2(11) ? C3 C311 C316 . . . 118.6(12) ? C312 C311 C316 . . . 120.2(12) ? C311 C312 C313 . . . 120.1(15) ? C311 C312 H312 . . . 121.1(14) ? C313 C312 H312 . . . 118.8(16) ? C312 C313 C314 . . . 117.3(17) ? C312 C313 H313 . . . 124(2) ? C314 C313 H313 . . . 118.5(19) ? C313 C314 C315 . . . 123.8(18) ? C313 C314 H314 . . . 120(2) ? C315 C314 H314 . . . 116(2) ? C314 C315 C316 . . . 119.1(18) ? C314 C315 H315 . . . 120(2) ? C316 C315 H315 . . . 120.9(19) ? C311 C316 C315 . . . 119.3(14) ? C311 C316 H316 . . . 120.2(13) ? C315 C316 H316 . . . 120.5(14) ? C3 C321 C322 . . . 120.2(11) ? C3 C321 C326 . . . 123.2(11) ? C322 C321 C326 . . . 116.6(11) ? C321 C322 C323 . . . 119.3(13) ? C321 C322 H322 . . . 119.7(13) ? C323 C322 H322 . . . 121.0(13) ? C322 C323 C324 . . . 122.3(15) ? C322 C323 H323 . . . 118.5(16) ? C324 C323 H323 . . . 119.2(17) ? C323 C324 C325 . . . 119.7(15) ? C323 C324 H324 . . . 118.8(18) ? C325 C324 H324 . . . 121.5(17) ? C324 C325 C326 . . . 119.3(14) ? C324 C325 H325 . . . 119.7(14) ? C326 C325 H325 . . . 121.0(15) ? C321 C326 C325 . . . 122.8(13) ? C321 C326 H326 . . . 118.8(13) ? C325 C326 H326 . . . 118.4(13) ? Ru1 O Ru2 . . . 99.0(3) ? Ru1 O H0 . . . 110.6(4) ? Ru2 O H0 . . . 127.3(5) ? Ru1 H Ru3 . . . 102.39(4) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 O11 2.974(8) . . ? Ru1 O12 3.021(8) . . ? Ru1 C31 3.946(11) . . ? Ru1 C32 3.866(12) . . ? Ru1 C111 3.710(11) . . ? Ru1 C116 3.876(12) . . ? Ru1 C121 3.509(12) . . ? Ru1 C122 3.769(13) . . ? Ru1 C131 3.569(11) . . ? Ru1 C136 3.884(13) . . ? Ru1 C2 2.933(12) . . ? Ru1 H116 3.2885(9) . . ? Ru1 H122 3.4010(9) . . ? Ru1 H136 3.5343(11) . . ? Ru1 H326 3.3792(10) . . ? Ru1 H0 2.6632(10) . . ? Ru2 O21 3.070(8) . . ? Ru2 O22 2.973(9) . . ? Ru2 C31 3.232(11) . . ? Ru2 O31 3.948(8) . . ? Ru2 C33 3.411(12) . . ? Ru2 C211 3.493(11) . . ? Ru2 C212 3.973(13) . . ? Ru2 C221 3.488(10) . . ? Ru2 C222 3.724(12) . . ? Ru2 C231 3.564(10) . . ? Ru2 C236 3.823(11) . . ? Ru2 C2 3.144(11) . . ? Ru2 H222 3.2473(9) . . ? Ru2 H236 3.3047(11) . . ? Ru2 H 3.0895(9) . . ? Ru2 H0 2.8833(11) . . ? Ru3 C11 3.446(11) . . ? Ru3 C21 3.806(10) . . ? Ru3 C22 3.392(10) . . ? Ru3 O31 3.044(9) . . ? Ru3 O32 3.051(9) . . ? Ru3 O33 3.052(9) . . ? Ru3 C3 3.359(12) . . ? Ru3 C311 3.783(13) . . ? Ru3 O 3.449(6) . . ? Ru3 H122 3.6333(14) . . ? C11 C12 2.613(16) . . ? C11 C1 2.914(14) . . ? C11 C2 2.916(16) . . ? C11 H116 2.472(11) . . ? O11 H116 2.622(9) . . ? O11 H132 2.382(8) . '3 566' ? C12 C1 2.960(16) . . ? C12 O 2.893(13) . . ? C21 C22 2.750(15) . . ? C21 O 2.907(12) . . ? O21 H224 2.595(8) . '2 646' ? C22 C33 2.916(15) . . ? C22 P2 2.894(11) . . ? C22 C1 2.911(14) . . ? O22 H123 2.601(8) . '2 556' ? C31 C33 2.723(17) . . ? C31 H 2.160(11) . . ? C32 C33 2.813(16) . . ? O32 H325 2.660(9) . '1 455' ? C33 C2 2.865(16) . . ? O33 H312 2.598(9) . . ? P1 C112 2.800(12) . . ? P1 C116 2.789(12) . . ? P1 C122 2.731(13) . . ? P1 C126 2.832(15) . . ? P1 C132 2.836(12) . . ? P1 C136 2.757(12) . . ? C111 C113 2.407(18) . . ? C111 C114 2.766(16) . . ? C111 C115 2.407(17) . . ? C111 C121 2.809(14) . . ? C111 C131 2.897(15) . . ? C111 H112 2.040(13) . . ? C111 H116 2.068(12) . . ? C111 H132 2.671(11) . . ? C112 C114 2.364(18) . . ? C112 C115 2.73(2) . . ? C112 C116 2.361(19) . . ? C112 H113 2.078(12) . . ? C113 C115 2.36(2) . . ? C113 C116 2.76(2) . . ? C113 H112 2.073(13) . . ? C113 H114 2.016(14) . . ? C114 C116 2.39(2) . . ? C114 H113 2.016(18) . . ? C114 H115 2.050(19) . . ? C115 H114 2.024(14) . . ? C115 H116 2.093(13) . . ? C116 H115 2.087(12) . . ? C121 C123 2.395(17) . . ? C121 C124 2.763(18) . . ? C121 C125 2.38(2) . . ? C121 C131 2.875(15) . . ? C121 H122 2.074(12) . . ? C121 H126 2.061(12) . . ? C121 H0 2.350(11) . . ? C122 C124 2.37(2) . . ? C122 C125 2.73(2) . . ? C122 C126 2.37(2) . . ? C122 H123 2.063(13) . . ? C122 H0 2.336(12) . . ? C123 C125 2.34(2) . . ? C123 C126 2.74(2) . . ? C123 H122 2.064(14) . . ? C123 H124 2.035(14) . . ? C124 C126 2.39(2) . . ? C124 H123 2.004(16) . . ? C124 H125 2.032(16) . . ? C125 H124 2.046(17) . . ? C125 H126 2.061(17) . . ? C126 H125 2.061(14) . . ? C131 C133 2.406(17) . . ? C131 C134 2.768(19) . . ? C131 C135 2.406(17) . . ? C131 H126 2.647(10) . . ? C131 H132 2.044(9) . . ? C131 H136 2.056(9) . . ? C132 C134 2.38(2) . . ? C132 C135 2.746(17) . . ? C132 C136 2.375(15) . . ? C132 H133 2.070(12) . . ? C133 C135 2.37(2) . . ? C133 C136 2.748(17) . . ? C133 H132 2.064(16) . . ? C133 H134 2.053(16) . . ? C134 C136 2.37(2) . . ? C134 H133 2.035(15) . . ? C134 H135 2.031(15) . . ? C135 H134 2.027(15) . . ? C135 H136 2.049(15) . . ? C136 H126 2.637(12) . . ? C136 H135 2.044(12) . . ? P2 C212 2.759(14) . . ? P2 C216 2.824(13) . . ? P2 C222 2.753(12) . . ? P2 C226 2.839(12) . . ? P2 C232 2.832(12) . . ? P2 C236 2.777(12) . . ? C211 C213 2.37(2) . . ? C211 C214 2.77(2) . . ? C211 C215 2.38(2) . . ? C211 C221 2.903(17) . . ? C211 C231 2.863(16) . . ? C211 H212 2.044(12) . . ? C211 H216 2.085(12) . . ? C211 H232 2.591(11) . . ? C212 C214 2.41(2) . . ? C212 C215 2.74(2) . . ? C212 C216 2.40(2) . . ? C212 H213 2.073(14) . . ? C213 C215 2.33(2) . . ? C213 C216 2.74(2) . . ? C213 H212 2.079(18) . . ? C213 H214 2.044(18) . . ? C214 C216 2.38(3) . . ? C214 H213 2.02(2) . . ? C214 H215 2.01(2) . . ? C215 H214 2.02(2) . . ? C215 H216 2.05(2) . . ? C216 H215 2.036(13) . . ? C221 C223 2.396(16) . . ? C221 C224 2.762(17) . . ? C221 C225 2.405(16) . . ? C221 C231 2.833(15) . . ? C221 H216 2.623(11) . . ? C221 H222 2.046(10) . . ? C221 H226 2.054(10) . . ? C222 C224 2.373(17) . . ? C222 C225 2.745(16) . . ? C222 C226 2.370(15) . . ? C222 H216 2.697(12) . . ? C222 H223 2.054(12) . . ? C223 C225 2.378(17) . . ? C223 C226 2.744(16) . . ? C223 H222 2.043(13) . . ? C223 H224 2.040(12) . . ? C224 C226 2.371(18) . . ? C224 H223 2.046(13) . . ? C224 H225 2.035(13) . . ? C225 H224 2.032(13) . . ? C225 H226 2.058(13) . . ? C226 H225 2.054(11) . . ? C231 C233 2.435(18) . . ? C231 C234 2.764(18) . . ? C231 C235 2.423(17) . . ? C231 H226 2.562(11) . . ? C231 H232 2.099(11) . . ? C231 H236 2.020(11) . . ? C232 C234 2.41(2) . . ? C232 C235 2.81(2) . . ? C232 C236 2.382(18) . . ? C232 H233 2.093(12) . . ? C233 C235 2.42(2) . . ? C233 C236 2.748(19) . . ? C233 H232 2.116(17) . . ? C233 H234 2.020(17) . . ? C234 C236 2.35(2) . . ? C234 H233 2.068(17) . . ? C234 H235 2.082(18) . . ? C235 H234 2.048(15) . . ? C235 H236 2.046(14) . . ? C236 H235 2.093(12) . . ? C1 C3 2.641(16) . . ? C1 O 2.649(12) . . ? C1 H326 2.652(10) . . ? C1 H 2.665(10) . . ? C2 C311 2.505(17) . . ? C2 C321 2.460(16) . . ? C2 C326 2.923(17) . . ? C2 H326 2.624(10) . . ? C3 C312 2.49(2) . . ? C3 C316 2.480(17) . . ? C3 C322 2.523(18) . . ? C3 C326 2.509(18) . . ? C3 H312 2.686(12) . . ? C3 H316 2.640(10) . . ? C3 H322 2.697(12) . . ? C3 H326 2.683(12) . . ? C311 C313 2.39(2) . . ? C311 C314 2.72(2) . . ? C311 C315 2.42(2) . . ? C311 C321 2.567(17) . . ? C311 C322 2.968(19) . . ? C311 H312 2.064(13) . . ? C311 H316 2.069(13) . . ? C311 H322 2.624(13) . . ? C312 C314 2.39(3) . . ? C312 C315 2.76(2) . . ? C312 C316 2.38(2) . . ? C312 H313 2.116(15) . . ? C313 C315 2.37(3) . . ? C313 C316 2.76(3) . . ? C313 H312 2.08(2) . . ? C313 H314 2.08(2) . . ? C314 C316 2.33(2) . . ? C314 H313 2.06(2) . . ? C314 H315 1.96(2) . . ? C315 H314 1.93(2) . . ? C315 H316 2.10(2) . . ? C316 H315 2.088(14) . . ? C321 C323 2.40(2) . . ? C321 C324 2.79(2) . . ? C321 C325 2.415(19) . . ? C321 H322 2.104(12) . . ? C321 H326 2.036(12) . . ? C322 C324 2.38(2) . . ? C322 C325 2.76(2) . . ? C322 C326 2.375(19) . . ? C322 H323 2.022(13) . . ? C323 C325 2.34(2) . . ? C323 C326 2.70(2) . . ? C323 H322 2.059(18) . . ? C323 H324 2.020(18) . . ? C324 C326 2.36(2) . . ? C324 H323 2.03(2) . . ? C324 H325 2.05(2) . . ? C325 H324 2.042(15) . . ? C325 H326 2.049(15) . . ? C326 H325 2.089(13) . . ? O H 2.474(6) . . ? H112 H113 2.3982(2) . . ? H113 H114 2.3069(4) . . ? H114 H115 2.3401(6) . . ? H122 H123 2.3661(6) . . ? H122 H 2.0594(4) . . ? H123 H124 2.3212(5) . . ? H124 H125 2.3310(3) . . ? H125 H126 2.3626(6) . . ? H132 H133 2.3836(3) . . ? H133 H134 2.3480(2) . . ? H134 H135 2.3218(6) . . ? H135 H136 2.3539(3) . . ? H212 H213 2.3995(4) . . ? H213 H214 2.3318(3) . . ? H214 H215 2.3077(6) . . ? H215 H216 2.3580(4) . . ? H222 H223 2.3589(4) . . ? H223 H224 2.3398(3) . . ? H224 H225 2.3401(6) . . ? H225 H226 2.3625(5) . . ? H233 H234 2.3362(4) . . ? H234 H235 2.3854(2) . . ? H235 H236 2.3854(7) . . ? H313 H314 2.3677(6) . . ? H314 H315 2.2002(4) . . ? H322 H323 2.3424(2) . . ? H323 H324 2.3071(3) . . ? H324 H325 2.3631(6) . . ? H325 H326 2.3744(2) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 2464 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 12 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min -40 _reflns_limit_l_max 40 _reflns_number_observed ? _reflns_d_resolution_high .841 _reflns_d_resolution_low 13.262 _diffrn_reflns_av_sigmaI/netI .065 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'single counter' #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end data_br572 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C24 H12 O9 Ru3' _chemical_formula_moiety ? _chemical_formula_weight 747.56 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/c_1 _symmetry_space_group_name_Hall -p_2ybc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 10.477(3) _cell_length_b 12.434(3) _cell_length_c 20.465(9) _cell_angle_alpha 90.00000 _cell_angle_beta 105.19(3) _cell_angle_gamma 90.00000 _cell_volume 2572.9(15) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.93 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 13.2 _cell_measurement_theta_max 21.1 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu 1.787 _exptl_crystal_description prism _exptl_crystal_size_max .45 _exptl_crystal_size_mid .28 _exptl_crystal_size_min .25 _exptl_crystal_size_rad ? _exptl_crystal_colour black _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '\2Q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min 0.60 _exptl_absorpt_correction_T_max 0.67 _diffrn_reflns_number 12339 _reflns_number_total 5903 _reflns_Friedel_coverage ? _reflns_number_gt 5903 _reflns_threshold_expression 'I > 2.00 sig(I )' _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .041 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 1 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 3600 #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _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 Zachariasen #ActaC _refine_ls_extinction_coef 217(76) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack ? #ActaC _refine_ls_number_reflns 4060 #ActaC _refine_ls_number_parameters 374 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .065 #ActaC _refine_ls_R_factor_obs .04 #ActaC _refine_ls_wR_factor_all .041 #ActaC _refine_ls_wR_factor_obs .037 #ActaC _refine_ls_goodness_of_fit_all 1.363 #ActaC _refine_ls_goodness_of_fit_obs 1.499 #ActaC _refine_ls_shift/esd_max .07 #ActaC _refine_ls_shift/esd_mean .001 #ActaC _refine_diff_density_min -.989 #ActaC _refine_diff_density_max 1.806 #ActaC # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf-Nonius software' _computing_cell_refinement 'Enraf-Nonius software' _computing_data_reduction 'xtal ADDREF' _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 96 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 36 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 48 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 12 -1.42 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 -.17834(4) .33540(4) .57056(2) .0445(2) Uani ? ? 1.00000 ? ? Ru2 -.17619(4) .10655(4) .57538(2) .0452(2) Uani ? ? 1.00000 ? ? Ru3 -.01750(4) .21952(4) .68411(2) .0429(2) Uani ? ? 1.00000 ? ? C11 -.3275(6) .4213(6) .5855(3) .069(4) Uani ? ? 1.00000 ? ? O11 -.4090(5) .4704(4) .5960(3) .109(4) Uani ? ? 1.00000 ? ? C12 -.0515(6) .4495(5) .5807(3) .058(3) Uani ? ? 1.00000 ? ? O12 .0302(4) .5099(4) .5881(3) .088(3) Uani ? ? 1.00000 ? ? C13 -.2375(6) .3469(6) .4746(3) .067(4) Uani ? ? 1.00000 ? ? O13 -.2721(5) .3519(6) .4185(2) .110(4) Uani ? ? 1.00000 ? ? C21 -.3166(6) .0416(5) .6087(3) .061(3) Uani ? ? 1.00000 ? ? O21 -.3985(4) .0078(4) .6291(3) .096(3) Uani ? ? 1.00000 ? ? C22 -.0573(6) -.0112(5) .5934(3) .064(3) Uani ? ? 1.00000 ? ? O22 .0163(5) -.0782(4) .6024(3) .093(3) Uani ? ? 1.00000 ? ? C23 -.2493(6) .0669(6) .4834(3) .066(4) Uani ? ? 1.00000 ? ? O23 -.2888(5) .0435(5) .4290(2) .102(4) Uani ? ? 1.00000 ? ? C31 -.1326(6) .1850(6) .7385(3) .074(4) Uani ? ? 1.00000 ? ? O31 -.1990(5) .1605(6) .7718(3) .125(4) Uani ? ? 1.00000 ? ? C32 .0889(6) .1011(6) .7228(3) .062(3) Uani ? ? 1.00000 ? ? O32 .1499(5) .0302(4) .7487(3) .095(3) Uani ? ? 1.00000 ? ? C33 .0918(6) .3295(6) .7388(3) .059(3) Uani ? ? 1.00000 ? ? O33 .1491(5) .3967(4) .7701(2) .092(3) Uani ? ? 1.00000 ? ? C1 -.0358(4) .2175(4) .5747(2) .044(2) Uani ? ? 1.00000 ? ? C2 .0928(4) .2315(4) .6020(2) .041(2) Uani ? ? 1.00000 ? ? C3 .2170(4) .2468(4) .5989(2) .039(2) Uani ? ? 1.00000 ? ? C311 .3262(4) .2625(5) .6623(2) .042(2) Uani ? ? 1.00000 ? ? C312 .3748(7) .3637(6) .6795(3) .072(4) Uani ? ? 1.00000 ? ? C313 .4768(9) .3788(8) .7376(5) .093(5) Uani ? ? 1.00000 ? ? C314 .5276(7) .2955(7) .7785(3) .078(4) Uani ? ? 1.00000 ? ? C315 .4817(7) .1969(7) .7611(3) .075(4) Uani ? ? 1.00000 ? ? C316 .3825(6) .1796(6) .7029(3) .061(3) Uani ? ? 1.00000 ? ? C321 .2506(5) .2534(4) .5335(2) .041(2) Uani ? ? 1.00000 ? ? C322 .3776(5) .2375(6) .5277(3) .062(3) Uani ? ? 1.00000 ? ? C323 .4092(6) .2421(7) .4668(3) .079(5) Uani ? ? 1.00000 ? ? C324 .3122(7) .2650(6) .4097(3) .071(4) Uani ? ? 1.00000 ? ? C325 .1857(6) .2822(6) .4125(3) .065(3) Uani ? ? 1.00000 ? ? C326 .1558(6) .2759(6) .4737(3) .057(3) Uani ? ? 1.00000 ? ? H312 .330(6) .430(6) .655(3) .10(2) Uiso ? ? 1.00000 ? ? H313 .493(8) .435(7) .752(4) .12(3) Uiso ? ? 1.00000 ? ? H314 .599(7) .312(7) .811(4) .11(3) Uiso ? ? 1.00000 ? ? H315 .519(7) .132(6) .794(3) .11(2) Uiso ? ? 1.00000 ? ? H316 .354(5) .113(4) .688(2) .046(15) Uiso ? ? 1.00000 ? ? H322 .433(4) .213(4) .563(2) .029(12) Uiso ? ? 1.00000 ? ? H323 .490(6) .214(5) .464(3) .08(2) Uiso ? ? 1.00000 ? ? H324 .324(5) .266(4) .368(3) .053(15) Uiso ? ? 1.00000 ? ? H325 .110(5) .294(5) .373(3) .071(18) Uiso ? ? 1.00000 ? ? H326 .069(5) .288(4) .476(2) .047(14) Uiso ? ? 1.00000 ? ? H1 -.277(5) .225(5) .584(3) .073(17) Uiso ? ? 1.00000 ? ? H2 -.131(7) .327(7) .657(4) .15(3) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 .0354(2) .0467(3) .0479(2) -.0035(2) .00451(17) .0079(2) Ru2 .0378(2) .0454(3) .0497(3) -.0097(2) .00677(18) .0001(2) Ru3 .0397(2) .0492(3) .0376(2) -.0015(2) .00602(15) .0035(2) C11 .048(3) .066(4) .094(5) -.000(3) .021(3) .008(4) O11 .078(4) .079(4) .187(6) .016(3) .064(4) .008(4) C12 .055(3) .049(3) .067(4) .001(3) .008(3) .016(3) O12 .067(3) .066(3) .121(4) -.024(3) .005(3) .015(3) C13 .053(3) .082(5) .059(4) -.015(3) .003(3) .015(4) O13 .097(4) .159(6) .056(3) -.046(4) -.014(3) .030(3) C21 .052(3) .055(4) .075(4) -.004(3) .018(3) .006(3) O21 .069(3) .099(4) .130(4) -.007(3) .045(3) .039(4) C22 .058(4) .049(4) .084(4) -.005(3) .021(3) -.006(4) O22 .083(3) .064(3) .130(4) .015(3) .024(3) -.008(3) C23 .061(4) .070(4) .061(4) -.015(3) .005(3) -.012(4) O23 .099(4) .120(5) .073(3) -.015(4) -.002(3) -.022(3) C31 .062(4) .100(6) .064(4) .008(4) .023(3) .009(4) O31 .103(4) .177(6) .120(4) .016(4) .074(4) .043(5) C32 .050(3) .076(4) .059(3) .002(3) .011(3) .017(4) O32 .080(3) .086(4) .108(4) .024(3) .008(3) .035(3) C33 .056(3) .069(4) .047(3) .000(3) .006(3) -.007(3) O33 .094(3) .088(4) .084(3) -.017(3) .008(3) -.031(3) C1 .041(2) .047(3) .041(2) -.004(3) .009(2) .006(3) C2 .043(3) .036(3) .042(2) -.005(2) .007(2) .001(2) C3 .035(2) .036(3) .047(3) -.002(2) .009(2) .001(2) C311 .029(2) .054(3) .042(3) -.005(2) .008(2) -.002(3) C312 .070(4) .059(4) .072(4) -.014(4) -.006(3) .003(4) C313 .090(6) .080(6) .087(6) -.017(5) -.014(4) -.020(5) C314 .069(4) .097(7) .056(4) -.004(5) -.004(3) -.020(4) C315 .067(4) .087(6) .058(4) .011(4) -.009(3) .003(4) C316 .058(4) .050(4) .065(4) -.002(3) -.004(3) -.007(3) C321 .036(2) .037(3) .048(3) -.008(2) .007(2) .001(2) C322 .039(3) .087(5) .057(3) -.002(3) .005(3) .003(4) C323 .053(4) .120(7) .073(4) -.006(4) .031(3) -.013(4) C324 .086(5) .080(5) .057(4) -.021(4) .036(4) -.014(4) C325 .066(4) .079(4) .048(3) .002(4) .012(3) -.002(4) C326 .051(3) .071(4) .051(3) .002(3) .016(2) -.006(3) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru1 Ru2 . . 2.8471(10) ? Ru1 Ru3 . . 2.8747(9) ? Ru1 C11 . . 1.982(7) ? Ru1 C12 . . 1.918(6) ? Ru1 C13 . . 1.904(6) ? Ru1 C1 . . 2.079(5) ? Ru1 H1 . . 1.79(6) ? Ru1 H2 . . 1.71(7) ? Ru2 Ru3 . . 2.7839(9) ? Ru2 C21 . . 1.952(7) ? Ru2 C22 . . 1.895(6) ? Ru2 C23 . . 1.902(6) ? Ru2 C1 . . 2.020(5) ? Ru2 H1 . . 1.85(6) ? Ru3 C31 . . 1.892(7) ? Ru3 C32 . . 1.891(6) ? Ru3 C33 . . 1.940(6) ? Ru3 C1 . . 2.197(5) ? Ru3 C2 . . 2.281(5) ? Ru3 H2 . . 1.78(8) ? C11 O11 . . 1.116(9) ? C12 O12 . . 1.119(8) ? C13 O13 . . 1.111(7) ? C21 O21 . . 1.129(9) ? C22 O22 . . 1.117(8) ? C23 O23 . . 1.121(8) ? C31 O31 . . 1.136(10) ? C32 O32 . . 1.135(8) ? C33 O33 . . 1.125(8) ? C1 C2 . . 1.328(6) ? C2 C3 . . 1.332(7) ? C3 C311 . . 1.501(6) ? C3 C321 . . 1.473(7) ? C311 C312 . . 1.368(9) ? C311 C316 . . 1.358(8) ? C312 C313 . . 1.388(10) ? C312 H312 . . 1.01(7) ? C313 C314 . . 1.350(12) ? C313 H313 . . .76(8) ? C314 C315 . . 1.332(12) ? C314 H314 . . .88(6) ? C315 C316 . . 1.376(8) ? C315 H315 . . 1.06(7) ? C316 H316 . . .91(5) ? C321 C322 . . 1.381(8) ? C321 C326 . . 1.387(7) ? C322 C323 . . 1.372(10) ? C322 H322 . . .85(4) ? C323 C324 . . 1.363(9) ? C323 H323 . . .93(7) ? C324 C325 . . 1.359(10) ? C324 H324 . . .89(6) ? C325 C326 . . 1.370(9) ? C325 H325 . . .98(5) ? C326 H326 . . .93(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published Ru2 Ru1 Ru3 . . . 58.224(18) ? Ru2 Ru1 C11 . . . 122.2(2) ? Ru2 Ru1 C12 . . . 137.46(18) ? Ru2 Ru1 C13 . . . 96.2(2) ? Ru2 Ru1 C1 . . . 45.14(14) ? Ru2 Ru1 H1 . . . 39.2(18) ? Ru2 Ru1 H2 . . . 85(3) ? Ru3 Ru1 C11 . . . 117.7(2) ? Ru3 Ru1 C12 . . . 92.34(16) ? Ru3 Ru1 C13 . . . 146.6(2) ? Ru3 Ru1 C1 . . . 49.53(13) ? Ru3 Ru1 H1 . . . 74.3(15) ? Ru3 Ru1 H2 . . . 35(3) ? C11 Ru1 C12 . . . 97.9(3) ? C11 Ru1 C13 . . . 93.5(3) ? C11 Ru1 C1 . . . 164.0(3) ? C11 Ru1 H1 . . . 83.0(19) ? C11 Ru1 H2 . . . 84(3) ? C12 Ru1 C13 . . . 94.9(3) ? C12 Ru1 C1 . . . 92.7(2) ? C12 Ru1 H1 . . . 165.1(15) ? C12 Ru1 H2 . . . 86(3) ? C13 Ru1 C1 . . . 97.5(2) ? C13 Ru1 H1 . . . 100.0(16) ? C13 Ru1 H2 . . . 178(3) ? C1 Ru1 H1 . . . 83.7(18) ? C1 Ru1 H2 . . . 85(3) ? H1 Ru1 H2 . . . 80(3) ? Ru1 Ru2 Ru3 . . . 61.38(2) ? Ru1 Ru2 C21 . . . 115.20(19) ? Ru1 Ru2 C22 . . . 141.1(2) ? Ru1 Ru2 C23 . . . 103.1(2) ? Ru1 Ru2 C1 . . . 46.87(15) ? Ru1 Ru2 H1 . . . 37.7(18) ? Ru3 Ru2 C21 . . . 106.03(18) ? Ru3 Ru2 C22 . . . 90.57(18) ? Ru3 Ru2 C23 . . . 157.4(2) ? Ru3 Ru2 C1 . . . 51.49(13) ? Ru3 Ru2 H1 . . . 76.0(15) ? C21 Ru2 C22 . . . 97.4(3) ? C21 Ru2 C23 . . . 95.4(3) ? C21 Ru2 C1 . . . 154.5(2) ? C21 Ru2 H1 . . . 77.9(18) ? C22 Ru2 C23 . . . 93.8(3) ? C22 Ru2 C1 . . . 94.9(2) ? C22 Ru2 H1 . . . 163.8(15) ? C23 Ru2 C1 . . . 106.0(2) ? C23 Ru2 H1 . . . 102.1(15) ? C1 Ru2 H1 . . . 84.0(18) ? Ru1 Ru3 Ru2 . . . 60.39(3) ? Ru1 Ru3 C31 . . . 105.09(19) ? Ru1 Ru3 C32 . . . 152.27(19) ? Ru1 Ru3 C33 . . . 104.21(18) ? Ru1 Ru3 C1 . . . 46.04(13) ? Ru1 Ru3 C2 . . . 71.01(11) ? Ru1 Ru3 H2 . . . 34(3) ? Ru2 Ru3 C31 . . . 90.95(19) ? Ru2 Ru3 C32 . . . 96.01(18) ? Ru2 Ru3 C33 . . . 162.87(18) ? Ru2 Ru3 C1 . . . 45.99(13) ? Ru2 Ru3 C2 . . . 75.87(11) ? Ru2 Ru3 H2 . . . 85(2) ? C31 Ru3 C32 . . . 88.5(3) ? C31 Ru3 C33 . . . 101.0(3) ? C31 Ru3 C1 . . . 134.3(2) ? C31 Ru3 C2 . . . 166.5(2) ? C31 Ru3 H2 . . . 83(3) ? C32 Ru3 C33 . . . 96.5(3) ? C32 Ru3 C1 . . . 107.6(2) ? C32 Ru3 C2 . . . 90.1(2) ? C32 Ru3 H2 . . . 171(3) ? C33 Ru3 C1 . . . 118.5(2) ? C33 Ru3 C2 . . . 92.5(2) ? C33 Ru3 H2 . . . 84(2) ? C1 Ru3 C2 . . . 34.44(16) ? C1 Ru3 H2 . . . 80(3) ? C2 Ru3 H2 . . . 98(3) ? Ru1 C11 O11 . . . 177.7(6) ? Ru1 C12 O12 . . . 174.4(5) ? Ru1 C13 O13 . . . 178.9(7) ? Ru2 C21 O21 . . . 177.4(6) ? Ru2 C22 O22 . . . 176.7(7) ? Ru2 C23 O23 . . . 178.0(6) ? Ru3 C31 O31 . . . 177.2(7) ? Ru3 C32 O32 . . . 176.5(6) ? Ru3 C33 O33 . . . 176.2(6) ? Ru1 C1 Ru2 . . . 87.99(19) ? Ru1 C1 Ru3 . . . 84.4(2) ? Ru1 C1 C2 . . . 124.3(4) ? Ru2 C1 Ru3 . . . 82.5(2) ? Ru2 C1 C2 . . . 138.4(4) ? Ru3 C1 C2 . . . 76.2(3) ? Ru3 C2 C1 . . . 69.3(3) ? Ru3 C2 C3 . . . 137.2(3) ? C1 C2 C3 . . . 153.4(5) ? C2 C3 C311 . . . 120.7(5) ? C2 C3 C321 . . . 121.3(4) ? C311 C3 C321 . . . 117.9(4) ? C3 C311 C312 . . . 119.4(5) ? C3 C311 C316 . . . 122.8(5) ? C312 C311 C316 . . . 117.8(5) ? C311 C312 C313 . . . 119.8(7) ? C311 C312 H312 . . . 121(4) ? C313 C312 H312 . . . 118(4) ? C312 C313 C314 . . . 121.1(9) ? C312 C313 H313 . . . 120(6) ? C314 C313 H313 . . . 117(6) ? C313 C314 C315 . . . 119.0(7) ? C313 C314 H314 . . . 114(5) ? C315 C314 H314 . . . 127(5) ? C314 C315 C316 . . . 120.9(7) ? C314 C315 H315 . . . 119(4) ? C316 C315 H315 . . . 120(4) ? C311 C316 C315 . . . 121.3(6) ? C311 C316 H316 . . . 116(3) ? C315 C316 H316 . . . 123(3) ? C3 C321 C322 . . . 122.4(4) ? C3 C321 C326 . . . 121.8(5) ? C322 C321 C326 . . . 115.9(5) ? C321 C322 C323 . . . 122.7(5) ? C321 C322 H322 . . . 116(3) ? C323 C322 H322 . . . 120(3) ? C322 C323 C324 . . . 119.0(7) ? C322 C323 H323 . . . 118(4) ? C324 C323 H323 . . . 121(4) ? C323 C324 C325 . . . 120.8(7) ? C323 C324 H324 . . . 124(3) ? C325 C324 H324 . . . 115(3) ? C324 C325 C326 . . . 119.3(5) ? C324 C325 H325 . . . 125(4) ? C326 C325 H325 . . . 116(4) ? C321 C326 C325 . . . 122.4(6) ? C321 C326 H326 . . . 118(3) ? C325 C326 H326 . . . 120(3) ? Ru1 H1 Ru2 . . . 103(3) ? Ru1 H2 Ru3 . . . 111(5) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 O11 3.097(6) . . ? Ru1 O12 3.033(5) . . ? Ru1 O13 3.015(5) . . ? Ru1 C23 3.766(7) . . ? Ru1 C31 3.831(7) . . ? Ru1 C33 3.843(5) . . ? Ru1 C2 3.033(5) . . ? Ru1 H326 3.67(5) . . ? Ru2 C13 3.592(7) . . ? Ru2 O21 3.080(5) . . ? Ru2 O22 3.011(5) . . ? Ru2 O23 3.022(5) . . ? Ru2 C31 3.392(7) . . ? Ru2 C32 3.525(5) . . ? Ru2 C2 3.139(5) . . ? Ru2 H2 3.18(8) . . ? Ru3 C12 3.520(6) . . ? Ru3 C21 3.816(6) . . ? Ru3 C22 3.383(7) . . ? Ru3 O31 3.026(6) . . ? Ru3 O32 3.025(5) . . ? Ru3 O33 3.063(5) . . ? Ru3 C3 3.382(5) . . ? Ru3 C311 3.781(5) . . ? Ru3 H1 2.95(5) . . ? C11 C12 2.940(9) . . ? C11 C13 2.831(10) . . ? C11 H1 2.50(6) . . ? C11 H2 2.49(7) . . ? C12 C13 2.814(8) . . ? C12 C1 2.894(8) . . ? C12 H2 2.47(9) . . ? C13 C1 2.997(7) . . ? C21 C22 2.891(9) . . ? C21 C23 2.850(10) . . ? C21 H1 2.39(6) . . ? C22 C23 2.772(8) . . ? C22 C1 2.886(9) . . ? C31 C32 2.640(9) . . ? C31 C33 2.957(9) . . ? C31 H2 2.44(8) . . ? C32 C33 2.859(10) . . ? C32 C2 2.966(8) . . ? C33 H2 2.49(6) . . ? C1 C3 2.589(6) . . ? C1 H326 2.69(5) . . ? C1 H1 2.59(6) . . ? C1 H2 2.56(9) . . ? C2 C311 2.463(6) . . ? C2 C321 2.447(8) . . ? C2 C326 2.922(8) . . ? C2 H326 2.62(5) . . ? C3 C312 2.477(8) . . ? C3 C316 2.510(7) . . ? C3 C322 2.501(8) . . ? C3 C326 2.499(7) . . ? C3 H312 2.67(7) . . ? C3 H316 2.61(5) . . ? C3 H322 2.59(5) . . ? C3 H326 2.64(4) . . ? C311 C313 2.384(10) . . ? C311 C314 2.765(8) . . ? C311 C315 2.383(8) . . ? C311 C321 2.548(7) . . ? C311 C322 2.959(8) . . ? C311 H312 2.08(8) . . ? C311 H316 1.93(5) . . ? C311 H322 2.64(5) . . ? C312 C314 2.384(9) . . ? C312 C315 2.713(10) . . ? C312 C316 2.335(10) . . ? C312 H313 1.89(8) . . ? C313 C315 2.311(13) . . ? C313 C316 2.692(12) . . ? C313 H312 2.07(6) . . ? C313 H314 1.88(7) . . ? C314 C316 2.355(10) . . ? C314 H313 1.82(8) . . ? C314 H315 2.06(8) . . ? C315 H314 1.98(7) . . ? C315 H316 2.02(5) . . ? C316 H315 2.12(6) . . ? C321 C323 2.415(9) . . ? C321 C324 2.777(9) . . ? C321 C325 2.415(8) . . ? C321 H322 1.92(4) . . ? C321 H326 2.00(4) . . ? C322 C324 2.356(9) . . ? C322 C325 2.724(8) . . ? C322 C326 2.346(7) . . ? C322 H323 1.99(7) . . ? C323 C325 2.367(9) . . ? C323 C326 2.728(9) . . ? C323 H322 1.95(4) . . ? C323 H324 2.01(5) . . ? C324 C326 2.355(10) . . ? C324 H323 2.01(6) . . ? C324 H325 2.08(5) . . ? C325 H324 1.92(6) . . ? C325 H326 2.00(5) . . ? C326 H325 2.00(5) . . ? H312 H313 2.26(9) . . ? H313 H314 2.07(11) . . ? H314 H315 2.39(11) . . ? H322 H323 2.25(8) . . ? H323 H324 2.35(7) . . ? H324 H325 2.29(8) . . ? H325 H326 2.26(8) . . ? H1 H2 2.24(9) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1440 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 8 0 0 -8 0 0 0 8 0 0 -8 0 0 0 20 0 0 -20 6 8 -17 -6 -8 17 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 13 _reflns_limit_k_min -16 _reflns_limit_k_max 0 _reflns_limit_l_min -26 _reflns_limit_l_max 25 _reflns_number_observed ? _reflns_d_resolution_high .77 _reflns_d_resolution_low 10.522 _diffrn_reflns_av_sigmaI/netI .046 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'single counter' #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end data_br576 _audit_creation_date 98-10-30 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common 'compound 20' #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum 'C48 H32 O8 P2 Ru3' #ActaC _chemical_formula_weight 1101.93 #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 10.3021(8) #ActaC _cell_length_b 10.0375(8) #ActaC _cell_length_c 42.729(3) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 94.1810(10) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 4406.7(6) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 8192 #ActaC _cell_measurement_theta_min 2 #ActaC _cell_measurement_theta_max 30 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21/c_1 #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 fragment #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour black #ActaC _exptl_crystal_size_max 0.36 #ActaC _exptl_crystal_size_mid 0.25 #ActaC _exptl_crystal_size_min 0.21 #ActaC _exptl_crystal_density_diffrn 1.661 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 2184 #ActaC _exptl_absorpt_process_details 'Bruker SADABS' _exptl_absorpt_coefficient_mu 1.14 #ActaC _exptl_absorpt_correction_type multi-scan #ActaC _exptl_absorpt_correction_T_min 0.776 #ActaC _exptl_absorpt_correction_T_max 0.894 #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 detector' #ActaC _diffrn_measurement_device 'Bruker SMART CCD diffractometer' #ActaC _diffrn_measurement_method '\w scans' #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 48061 #ActaC _diffrn_reflns_av_R_equivalents .0275 #ActaC _diffrn_reflns_av_sigmaI/netI .0175 #ActaC _diffrn_reflns_limit_h_min -13 #ActaC _diffrn_reflns_limit_h_max 13 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 13 #ActaC _diffrn_reflns_limit_l_min 0 #ActaC _diffrn_reflns_limit_l_max 58 #ActaC _diffrn_reflns_theta_min .96 #ActaC _diffrn_reflns_theta_max 29.24 #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 ? 0 192 .002 .002 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 O ? 0 32 .008 .006 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 128 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ru ? 0 12 -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 .54060(3) .20408(4) .405471(8) .0375(2) Uani ? ? Ru2 .51230(4) .45021(4) .375597(8) .0380(2) Uani ? ? Ru3 .35264(4) .24028(4) .356370(9) .0416(2) Uani ? ? C11 .4622(5) .1348(6) .44117(13) .055(3) Uani ? ? O11 .4123(4) .0898(5) .46174(10) .089(3) Uani ? ? C12 .5544(6) .0268(6) .39032(12) .058(3) Uani ? ? O12 .5595(5) -.0797(4) .38212(12) .090(3) Uani ? ? C13 .4786(6) .3840(6) .42364(13) .068(4) Uani ? ? O13 .4444(5) .4306(4) .44659(10) .098(3) Uani ? ? C21 .3969(5) .5907(6) .38605(12) .055(3) Uani ? ? O21 .3220(5) .6706(5) .39055(10) .090(3) Uani ? ? C22 .5086(5) .5168(6) .33412(12) .057(3) Uani ? ? O22 .5040(5) .5550(5) .30938(10) .092(3) Uani ? ? C31 .2277(5) .2978(6) .38421(13) .055(3) Uani ? ? O31 .1547(4) .3362(5) .40046(11) .087(3) Uani ? ? C32 .2730(5) .3270(6) .32064(12) .058(3) Uani ? ? O32 .2238(4) .3800(5) .29923(10) .088(3) Uani ? ? C33 .2861(5) .0618(7) .34869(13) .062(4) Uani ? ? O33 .2451(5) -.0411(5) .34438(12) .092(3) Uani ? ? P1 .75283(11) .25087(12) .42731(3) .0367(6) Uani ? ? C111 .7662(4) .2972(5) .46883(10) .039(2) Uani ? ? C112 .8212(6) .4126(6) .48016(12) .064(3) Uani ? ? C113 .8252(8) .4451(6) .51168(14) .081(4) Uani ? ? C114 .7751(7) .3578(7) .53229(12) .072(4) Uani ? ? C115 .7211(6) .2408(7) .52128(13) .065(4) Uani ? ? C116 .7156(5) .2102(5) .48993(12) .055(3) Uani ? ? C121 .8845(4) .1298(4) .42405(10) .038(2) Uani ? ? C122 .8880(5) .0539(5) .39742(11) .049(3) Uani ? ? C123 .9940(6) -.0252(6) .39225(13) .061(3) Uani ? ? C124 1.0967(5) -.0308(6) .41424(14) .061(3) Uani ? ? C125 1.0938(5) .0422(6) .44133(13) .064(3) Uani ? ? C126 .9887(5) .1229(5) .44626(12) .054(3) Uani ? ? C0 .8246(4) .3882(4) .40576(10) .039(2) Uani ? ? P2 .72069(12) .52956(12) .39205(3) .0376(6) Uani ? ? C211 .7418(5) .6493(5) .42390(10) .047(3) Uani ? ? C212 .8645(6) .7003(5) .43306(12) .055(3) Uani ? ? C213 .8816(7) .7822(6) .45963(14) .067(4) Uani ? ? C214 .7801(7) .8159(7) .47582(15) .081(4) Uani ? ? C215 .6566(7) .7713(8) .46662(15) .088(5) Uani ? ? C216 .6382(6) .6874(6) .44087(13) .069(4) Uani ? ? C221 .8167(4) .6062(5) .36245(10) .041(2) Uani ? ? C222 .9373(6) .5646(6) .35488(15) .072(4) Uani ? ? C223 1.0047(7) .6309(7) .33288(17) .088(5) Uani ? ? C224 .9516(7) .7398(6) .31772(14) .073(4) Uani ? ? C225 .8332(7) .7835(6) .32506(13) .067(4) Uani ? ? C226 .7653(6) .7179(5) .34705(13) .058(3) Uani ? ? C1 .5631(4) .2681(5) .36010(11) .041(2) Uani ? ? C2 .5392(4) .2005(5) .33329(10) .040(2) Uani ? ? C3 .5739(4) .1387(5) .30694(10) .042(3) Uani ? ? C311 .7119(4) .1373(5) .29950(10) .040(2) Uani ? ? C312 .7494(5) .0689(5) .27301(11) .051(3) Uani ? ? C313 .8786(6) .0644(6) .26627(13) .065(4) Uani ? ? C314 .9716(5) .1230(7) .28570(14) .074(4) Uani ? ? C315 .9357(6) .1916(8) .31221(14) .081(4) Uani ? ? C316 .8083(5) .1984(6) .31830(12) .063(3) Uani ? ? C321 .4722(5) .0681(5) .28628(11) .049(3) Uani ? ? C322 .4552(6) -.0674(6) .28918(15) .074(4) Uani ? ? C323 .3589(8) -.1330(8) .2708(2) .102(6) Uani ? ? C324 .2789(7) -.0666(10) .2504(2) .098(6) Uani ? ? C325 .2960(6) .0674(9) .24618(14) .085(5) Uani ? ? C326 .3953(6) .1386(7) .26414(13) .071(4) Uani ? ? H112 .85936 .47183 .46559 .08200 Uiso ? ? H113 .86260 .52884 .51902 .09800 Uiso ? ? H114 .77859 .37843 .55433 .09000 Uiso ? ? H115 .68621 .17878 .53588 .07900 Uiso ? ? H116 .67643 .12736 .48258 .07000 Uiso ? ? H122 .81485 .05601 .38197 .06100 Uiso ? ? H123 .99535 -.07625 .37293 .07600 Uiso ? ? H124 1.17095 -.08609 .41101 .07600 Uiso ? ? H125 1.16730 .03887 .45686 .08000 Uiso ? ? H126 .98706 .17536 .46541 .06700 Uiso ? ? H0a .86086 .35030 .38784 .04900 Uiso ? ? H0b .89479 .42396 .41929 .04900 Uiso ? ? H212 .93799 .67639 .42134 .07200 Uiso ? ? H213 .96947 .81511 .46623 .08500 Uiso ? ? H214 .79362 .87377 .49386 .10100 Uiso ? ? H215 .58411 .79631 .47835 .11000 Uiso ? ? H216 .55200 .65523 .43462 .08500 Uiso ? ? H222 .97675 .48661 .36538 .08800 Uiso ? ? H223 1.08955 .59876 .32759 .11000 Uiso ? ? H224 .99985 .78524 .30236 .09100 Uiso ? ? H225 .79518 .86057 .31439 .08400 Uiso ? ? H226 .68131 .75035 .35199 .07200 Uiso ? ? H312 .68369 .02507 .25940 .06400 Uiso ? ? H313 .90331 .01782 .24781 .08100 Uiso ? ? H314 1.06319 .11624 .28155 .09100 Uiso ? ? H315 1.00258 .23564 .32598 .10100 Uiso ? ? H316 .78387 .24833 .33647 .08000 Uiso ? ? H322 .51356 -.11705 .30398 .09200 Uiso ? ? H323 .34549 -.22903 .27417 .12500 Uiso ? ? H324 .21166 -.11298 .23779 .12000 Uiso ? ? H325 .23901 .11342 .23084 .10700 Uiso ? ? H326 .40753 .23405 .26082 .08900 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 .0307(2) .0413(2) .0406(2) .00340(16) .00405(14) .00139(16) Ru2 .0328(2) .0418(2) .0397(2) .00638(16) .00418(15) .00208(15) Ru3 .0273(2) .0529(3) .0446(2) .00185(17) .00325(15) .00039(17) C11 .040(3) .062(3) .064(3) -.008(3) .006(2) .005(3) O11 .075(3) .122(4) .073(3) -.029(3) .016(2) .019(3) C12 .066(4) .057(4) .050(3) .007(3) .009(3) .003(3) O12 .099(4) .049(3) .120(4) .012(2) .003(3) -.021(3) C13 .075(4) .076(4) .052(3) .035(3) .012(3) .006(3) O13 .162(5) .075(3) .063(3) .047(3) .053(3) .010(2) C21 .052(3) .060(3) .054(3) .016(3) .012(2) .005(3) O21 .092(3) .085(3) .096(3) .051(3) .021(3) .004(3) C22 .056(3) .067(4) .048(3) .002(3) .004(2) .008(3) O22 .095(4) .125(4) .054(2) -.000(3) .005(2) .023(3) C31 .040(3) .061(3) .065(3) .005(3) .007(2) .010(3) O31 .063(3) .098(3) .106(3) .022(3) .045(3) .002(3) C32 .041(3) .080(4) .054(3) .003(3) .007(2) -.002(3) O32 .074(3) .118(4) .068(3) .009(3) -.018(2) .027(3) C33 .041(3) .079(4) .066(3) -.004(3) .013(3) -.009(3) O33 .090(4) .077(3) .112(4) -.028(3) .026(3) -.020(3) P1 .0332(6) .0385(6) .0384(6) .0042(5) .0030(5) .0017(5) C111 .037(3) .045(3) .035(2) .010(2) .0036(18) .002(2) C112 .096(5) .050(3) .044(3) -.003(3) -.005(3) .005(2) C113 .126(6) .060(4) .056(4) .010(4) -.001(4) -.009(3) C114 .089(5) .088(5) .039(3) .031(4) .009(3) -.004(3) C115 .055(4) .092(5) .047(3) .001(3) .006(3) .022(3) C116 .047(3) .066(4) .051(3) -.003(3) .003(2) .009(3) C121 .033(2) .036(2) .046(2) .009(2) .0050(19) .006(2) C122 .040(3) .053(3) .055(3) .009(2) -.001(2) -.003(2) C123 .056(3) .062(4) .066(3) .015(3) .013(3) -.012(3) C124 .046(3) .062(4) .076(4) .018(3) .009(3) .001(3) C125 .050(3) .074(4) .067(4) .019(3) -.010(3) -.014(3) C126 .047(3) .057(3) .056(3) .011(3) -.012(2) -.009(2) C0 .036(2) .043(3) .038(2) .002(2) .0054(18) -.002(2) P2 .0364(6) .0368(6) .0399(6) .0036(5) .0056(5) -.0010(5) C211 .057(3) .050(3) .033(2) .011(2) .002(2) -.005(2) C212 .063(4) .046(3) .057(3) -.016(3) .010(3) -.002(2) C213 .083(5) .056(4) .064(4) -.011(3) .003(3) -.009(3) C214 .090(5) .079(5) .071(4) .010(4) -.008(4) -.033(3) C215 .076(5) .115(6) .072(4) .026(4) .008(3) -.041(4) C216 .057(4) .081(4) .068(4) .016(3) .001(3) -.026(3) C221 .040(3) .037(3) .045(2) .003(2) .006(2) .000(2) C222 .056(4) .071(4) .093(4) .016(3) .028(3) .033(3) C223 .071(4) .092(5) .107(5) .010(4) .042(4) .030(4) C224 .081(5) .070(4) .070(4) -.014(4) .021(3) .014(3) C225 .086(5) .049(3) .065(4) .002(3) .008(3) .017(3) C226 .059(3) .051(3) .064(3) .009(3) .014(3) .018(3) C1 .027(2) .047(3) .052(3) .001(2) .007(2) .002(2) C2 .034(2) .043(3) .044(3) -.000(2) .0061(19) .002(2) C3 .039(3) .052(3) .036(2) .004(2) .0018(19) -.000(2) C311 .038(3) .044(3) .038(2) .000(2) .0070(19) .002(2) C312 .052(3) .057(3) .046(3) .002(3) .010(2) .001(2) C313 .059(4) .076(4) .061(3) .017(3) .020(3) -.010(3) C314 .039(3) .113(5) .070(4) .005(3) .013(3) -.017(4) C315 .054(4) .127(6) .064(4) -.008(4) .011(3) -.021(4) C316 .045(3) .095(4) .049(3) -.003(3) .007(2) -.013(3) C321 .041(3) .060(3) .046(3) .002(2) .004(2) -.012(2) C322 .064(4) .066(4) .089(4) -.008(3) -.010(3) -.016(3) C323 .079(5) .102(6) .123(6) -.015(5) -.016(5) -.049(5) C324 .067(5) .130(7) .097(6) -.011(5) .001(4) -.049(5) C325 .054(4) .142(7) .057(4) .012(4) -.008(3) -.012(4) C326 .059(4) .101(5) .052(3) .005(3) .000(3) -.007(3) _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 Zachariasen #ActaC _refine_ls_extinction_coef 197(200) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack ? #ActaC _refine_ls_number_reflns 9632 #ActaC _refine_ls_number_parameters 551 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .058 #ActaC _refine_ls_R_factor_obs .049 #ActaC _refine_ls_wR_factor_all .057 #ActaC _refine_ls_wR_factor_obs .056 #ActaC _refine_ls_goodness_of_fit_all 1.801 #ActaC _refine_ls_goodness_of_fit_obs 2.039 #ActaC _refine_ls_shift/esd_max .045 #ActaC _refine_ls_shift/esd_mean .012 #ActaC _refine_diff_density_min -.878 #ActaC _refine_diff_density_max .634 #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 2.7863(6) . . ? Ru1 Ru3 2.7733(5) . . ? Ru1 C11 1.909(6) . . ? Ru1 C12 1.902(6) . . ? Ru1 C13 2.084(6) . . ? Ru1 P1 2.3609(12) . . ? Ru1 C1 2.071(5) . . ? Ru2 Ru3 2.7610(6) . . ? Ru2 C13 2.209(6) . . ? Ru2 C21 1.918(6) . . ? Ru2 C22 1.892(5) . . ? Ru2 P2 2.3490(12) . . ? Ru2 C1 2.026(5) . . ? Ru3 C31 1.905(6) . . ? Ru3 C32 1.892(5) . . ? Ru3 C33 1.938(7) . . ? Ru3 C1 2.181(4) . . ? Ru3 C2 2.259(5) . . ? C11 O11 1.142(7) . . ? C12 O12 1.128(7) . . ? C13 O13 1.164(7) . . ? C21 O21 1.139(7) . . ? C22 O22 1.122(7) . . ? C31 O31 1.128(7) . . ? C32 O32 1.144(7) . . ? C33 O33 1.126(8) . . ? P1 C111 1.830(4) . . ? P1 C121 1.834(4) . . ? P1 C0 1.842(5) . . ? C111 C112 1.363(7) . . ? C111 C116 1.384(7) . . ? C112 C113 1.383(8) . . ? C112 H112 .965(6) . . ? C113 C114 1.369(9) . . ? C113 H113 .968(6) . . ? C114 C115 1.368(9) . . ? C114 H114 .963(5) . . ? C115 C116 1.371(7) . . ? C115 H115 .969(6) . . ? C116 H116 .967(5) . . ? C121 C122 1.372(7) . . ? C121 C126 1.382(6) . . ? C122 C123 1.381(8) . . ? C122 H122 .965(5) . . ? C123 C124 1.364(8) . . ? C123 H123 .973(6) . . ? C124 C125 1.372(8) . . ? C124 H124 .963(6) . . ? C125 C126 1.381(8) . . ? C125 H125 .970(5) . . ? C126 H126 .974(5) . . ? C0 P2 1.847(5) . . ? C0 H0a .955(4) . . ? C0 H0b .962(4) . . ? P2 C211 1.817(5) . . ? P2 C221 1.831(5) . . ? C211 C212 1.393(7) . . ? C211 C216 1.387(8) . . ? C212 C213 1.402(8) . . ? C212 H212 .968(6) . . ? C213 C214 1.339(10) . . ? C213 H213 .985(7) . . ? C214 C215 1.378(10) . . ? C214 H214 .967(6) . . ? C215 C216 1.388(9) . . ? C215 H215 .963(7) . . ? C216 H216 .964(6) . . ? C221 C222 1.371(8) . . ? C221 C226 1.385(7) . . ? C222 C223 1.380(10) . . ? C222 H222 .976(6) . . ? C223 C224 1.365(10) . . ? C223 H223 .973(7) . . ? C224 C225 1.354(10) . . ? C224 H224 .966(7) . . ? C225 C226 1.379(8) . . ? C225 H225 .966(6) . . ? C226 H226 .962(6) . . ? C1 C2 1.339(6) . . ? C2 C3 1.357(6) . . ? C3 C311 1.479(6) . . ? C3 C321 1.498(7) . . ? C311 C312 1.402(7) . . ? C311 C316 1.375(7) . . ? C312 C313 1.383(8) . . ? C312 H312 .966(5) . . ? C313 C314 1.355(8) . . ? C313 H313 .967(6) . . ? C314 C315 1.398(9) . . ? C314 H314 .975(6) . . ? C315 C316 1.358(8) . . ? C315 H315 .978(6) . . ? C316 H316 .973(6) . . ? C321 C322 1.378(8) . . ? C321 C326 1.383(8) . . ? C322 C323 1.385(10) . . ? C322 H322 .977(6) . . ? C323 C324 1.336(12) . . ? C323 H323 .985(8) . . ? C324 C325 1.370(14) . . ? C324 H324 .965(8) . . ? C325 C326 1.426(9) . . ? C325 H325 .965(7) . . ? C326 H326 .978(7) . . ? 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 3.050(5) . . ? Ru1 O12 3.029(4) . . ? Ru1 O13 3.081(5) . . ? Ru1 C31 3.417(5) . . ? Ru1 C33 3.725(6) . . ? Ru1 C111 3.562(4) . . ? Ru1 C116 3.915(5) . . ? Ru1 C121 3.651(4) . . ? Ru1 C122 3.921(5) . . ? Ru1 C0 3.460(4) . . ? Ru1 P2 3.8209(13) . . ? Ru1 C2 3.083(4) . . ? Ru1 H116 3.5686(4) . . ? Ru1 H122 3.4079(4) . . ? Ru1 H0a 3.7376(4) . . ? Ru2 O13 3.169(4) . . ? Ru2 O21 3.054(5) . . ? Ru2 O22 3.014(4) . . ? Ru2 C31 3.352(5) . . ? Ru2 O31 4.072(4) . . ? Ru2 C32 3.504(5) . . ? Ru2 P1 3.7719(12) . . ? Ru2 C0 3.435(4) . . ? Ru2 C211 3.624(5) . . ? Ru2 C216 3.821(6) . . ? Ru2 C221 3.586(5) . . ? Ru2 C226 3.995(6) . . ? Ru2 C2 3.114(5) . . ? Ru2 H0a 3.7283(5) . . ? Ru2 H216 3.2577(4) . . ? Ru2 H226 3.6581(4) . . ? Ru3 C11 3.864(5) . . ? Ru3 C12 3.252(6) . . ? Ru3 O12 3.966(4) . . ? Ru3 C13 3.388(6) . . ? Ru3 C21 3.756(6) . . ? Ru3 C22 3.378(6) . . ? Ru3 O31 3.032(5) . . ? Ru3 O32 3.036(4) . . ? Ru3 O33 3.063(5) . . ? Ru3 C3 3.377(5) . . ? Ru3 C321 3.743(5) . . ? Ru3 H315 3.7432(4) . 1_455 ? C11 C12 2.665(8) . . ? C11 C13 2.620(8) . . ? C11 O13 2.984(7) . . ? O11 H125 2.569(5) . 1_455 ? C12 C1 2.749(7) . . ? C12 C2 2.991(7) . . ? O12 H226 2.525(5) . 1_545 ? C13 C21 2.720(8) . . ? O13 H216 2.580(5) . . ? C21 C22 2.677(8) . . ? C21 H216 2.607(5) . . ? O21 H114 2.687(5) . 3_666 ? C22 C1 2.773(7) . . ? C31 C32 2.805(8) . . ? C31 C33 2.900(9) . . ? C32 C33 2.919(9) . . ? O32 H313 2.699(4) . 2_655 ? P1 C112 2.829(5) . . ? P1 C116 2.761(5) . . ? P1 C122 2.782(5) . . ? P1 C126 2.815(5) . . ? P1 P2 3.1830(16) . . ? P1 H0a 2.3134(12) . . ? P1 H0b 2.3125(12) . . ? C111 C113 2.400(7) . . ? C111 C114 2.774(7) . . ? C111 C115 2.390(7) . . ? C111 C121 2.883(6) . . ? C111 C0 2.949(6) . . ? C111 H112 2.008(5) . . ? C111 H116 2.046(5) . . ? C111 H126 2.596(5) . . ? C112 C114 2.375(8) . . ? C112 C115 2.718(8) . . ? C112 C116 2.356(8) . . ? C112 H113 2.048(5) . . ? C113 C115 2.363(9) . . ? C113 C116 2.746(8) . . ? C113 H112 2.043(6) . . ? C113 H114 2.031(6) . . ? C114 C116 2.384(8) . . ? C114 H113 2.038(7) . . ? C114 H115 2.028(7) . . ? C115 H114 2.033(6) . . ? C115 H116 2.033(6) . . ? C116 H115 2.033(5) . . ? C121 C123 2.401(7) . . ? C121 C124 2.773(7) . . ? C121 C125 2.395(7) . . ? C121 C0 2.765(6) . . ? C121 H122 2.027(4) . . ? C121 H126 2.044(4) . . ? C122 C124 2.374(7) . . ? C122 C125 2.729(7) . . ? C122 C126 2.366(7) . . ? C122 H123 2.048(5) . . ? C123 C125 2.366(8) . . ? C123 C126 2.749(8) . . ? C123 H122 2.036(6) . . ? C123 H124 2.031(6) . . ? C124 C126 2.390(8) . . ? C124 H123 2.036(6) . . ? C124 H125 2.035(6) . . ? C125 H124 2.029(6) . . ? C125 H126 2.054(6) . . ? C126 H125 2.045(5) . . ? C0 C211 2.880(7) . . ? C0 C221 2.863(6) . . ? C0 H112 2.690(4) . . ? C0 H222 2.608(4) . . ? P2 C212 2.797(5) . . ? P2 C216 2.801(6) . . ? P2 C222 2.853(6) . . ? P2 C226 2.759(6) . . ? P2 H0a 2.3223(12) . . ? P2 H0b 2.3218(11) . . ? C211 C213 2.422(8) . . ? C211 C214 2.783(8) . . ? C211 C215 2.416(8) . . ? C211 C221 2.824(6) . . ? C211 H212 2.050(5) . . ? C211 H216 2.041(5) . . ? C212 C214 2.382(9) . . ? C212 C215 2.756(9) . . ? C212 C216 2.383(8) . . ? C212 H112 2.684(5) . . ? C212 H213 2.070(5) . . ? C213 C215 2.361(10) . . ? C213 C216 2.747(9) . . ? C213 H212 2.069(6) . . ? C213 H214 2.000(6) . . ? C214 C216 2.390(9) . . ? C214 H213 2.023(8) . . ? C214 H215 2.039(8) . . ? C215 H214 2.041(7) . . ? C215 H216 2.043(7) . . ? C216 H215 2.049(6) . . ? C221 C223 2.401(9) . . ? C221 C224 2.787(8) . . ? C221 C225 2.406(7) . . ? C221 H222 2.036(5) . . ? C221 H226 2.037(5) . . ? C222 C224 2.381(9) . . ? C222 C225 2.721(8) . . ? C222 C226 2.351(8) . . ? C222 H223 2.051(6) . . ? C223 C225 2.344(10) . . ? C223 C226 2.726(9) . . ? C223 H222 2.041(7) . . ? C223 H224 2.023(7) . . ? C224 C226 2.378(9) . . ? C224 H223 2.028(7) . . ? C224 H225 2.013(7) . . ? C225 H224 2.033(7) . . ? C225 H226 2.036(7) . . ? C226 H225 2.039(5) . . ? C1 C3 2.626(6) . . ? C1 H316 2.562(5) . . ? C2 C311 2.455(6) . . ? C2 C316 2.891(7) . . ? C2 C321 2.465(7) . . ? C2 H316 2.560(4) . . ? C3 C312 2.499(7) . . ? C3 C316 2.501(7) . . ? C3 C322 2.493(8) . . ? C3 C326 2.498(7) . . ? C3 H312 2.653(5) . . ? C3 H316 2.662(4) . . ? C3 H322 2.642(5) . . ? C3 H326 2.692(4) . . ? C311 C313 2.420(8) . . ? C311 C314 2.785(7) . . ? C311 C315 2.393(8) . . ? C311 C321 2.588(7) . . ? C311 H312 2.053(4) . . ? C311 H316 2.029(4) . . ? C312 C314 2.376(8) . . ? C312 C315 2.745(8) . . ? C312 C316 2.373(7) . . ? C312 C321 2.952(7) . . ? C312 H313 2.045(5) . . ? C313 C315 2.379(9) . . ? C313 C316 2.740(8) . . ? C313 H312 2.047(6) . . ? C313 H314 2.033(6) . . ? C314 C316 2.384(8) . . ? C314 H313 2.016(6) . . ? C314 H315 2.065(6) . . ? C315 H314 2.065(7) . . ? C315 H316 2.020(7) . . ? C316 H315 2.039(5) . . ? C321 C323 2.400(10) . . ? C321 C324 2.775(10) . . ? C321 C325 2.403(8) . . ? C321 H312 2.572(5) . . ? C321 H322 2.040(5) . . ? C321 H326 2.073(5) . . ? C322 C324 2.368(10) . . ? C322 C325 2.731(9) . . ? C322 C326 2.389(9) . . ? C322 H323 2.053(6) . . ? C323 C325 2.341(12) . . ? C323 C326 2.770(11) . . ? C323 H322 2.059(8) . . ? C323 H324 2.006(8) . . ? C324 C326 2.434(11) . . ? C324 H323 2.015(9) . . ? C324 H325 2.020(10) . . ? C325 H324 2.029(9) . . ? C325 H326 2.099(8) . . ? C326 H325 2.085(6) . . ? H112 H113 2.35151(18) . . ? H112 H0b 2.09363(15) . . ? H113 H114 2.34417(12) . . ? H114 H115 2.33105(14) . . ? H115 H116 2.33021(18) . . ? H122 H123 2.33970(13) . . ? H123 H124 2.34536(13) . . ? H124 H125 2.32885(14) . . ? H125 H126 2.35738(13) . . ? H125 H214 2.28939(15) . 3_766 ? H0a H0b 1.55120(10) . . ? H0a H222 2.09416(10) . . ? H212 H213 2.37326(14) . . ? H213 H214 2.30962(13) . . ? H214 H215 2.34389(15) . . ? H215 H216 2.34863(14) . . ? H222 H223 2.34491(11) . . ? H223 H224 2.31830(13) . . ? H224 H225 2.33236(15) . . ? H225 H226 2.33584(11) . . ? H312 H313 2.35224(17) . . ? H313 H314 2.32831(11) . . ? H314 H315 2.36711(13) . . ? H315 H316 2.33264(17) . . ? H322 H323 2.35844(11) . . ? H323 H324 2.31553(11) . . ? H324 H325 2.31171(18) . . ? 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 Ru3 59.554(14) . . . ? Ru2 Ru1 C11 130.76(16) . . . ? Ru2 Ru1 C12 132.94(16) . . . ? Ru2 Ru1 C13 51.52(16) . . . ? Ru2 Ru1 P1 93.88(3) . . . ? Ru2 Ru1 C1 46.47(13) . . . ? Ru3 Ru1 C11 109.84(15) . . . ? Ru3 Ru1 C12 86.02(16) . . . ? Ru3 Ru1 C13 87.26(15) . . . ? Ru3 Ru1 P1 148.03(3) . . . ? Ru3 Ru1 C1 51.03(12) . . . ? C11 Ru1 C12 88.7(2) . . . ? C11 Ru1 C13 81.9(2) . . . ? C11 Ru1 P1 100.98(16) . . . ? C11 Ru1 C1 160.7(2) . . . ? C12 Ru1 C13 165.9(2) . . . ? C12 Ru1 P1 103.32(17) . . . ? C12 Ru1 C1 87.4(2) . . . ? C13 Ru1 P1 88.89(17) . . . ? C13 Ru1 C1 97.9(2) . . . ? P1 Ru1 C1 98.30(12) . . . ? Ru1 Ru2 Ru3 59.989(14) . . . ? Ru1 Ru2 C13 47.61(16) . . . ? Ru1 Ru2 C21 126.25(16) . . . ? Ru1 Ru2 C22 137.45(17) . . . ? Ru1 Ru2 P2 95.78(3) . . . ? Ru1 Ru2 C1 47.85(13) . . . ? Ru3 Ru2 C13 85.20(16) . . . ? Ru3 Ru2 C21 105.34(16) . . . ? Ru3 Ru2 C22 91.14(17) . . . ? Ru3 Ru2 P2 149.26(3) . . . ? Ru3 Ru2 C1 51.45(12) . . . ? C13 Ru2 C21 82.1(2) . . . ? C13 Ru2 C22 169.4(2) . . . ? C13 Ru2 P2 91.49(16) . . . ? C13 Ru2 C1 95.4(2) . . . ? C21 Ru2 C22 89.3(2) . . . ? C21 Ru2 P2 104.44(16) . . . ? C21 Ru2 C1 156.8(2) . . . ? C22 Ru2 P2 96.68(17) . . . ? C22 Ru2 C1 90.0(2) . . . ? P2 Ru2 C1 98.70(13) . . . ? Ru1 Ru3 Ru2 60.457(14) . . . ? Ru1 Ru3 C31 91.94(16) . . . ? Ru1 Ru3 C32 155.31(17) . . . ? Ru1 Ru3 C33 103.06(17) . . . ? Ru1 Ru3 C1 47.60(12) . . . ? Ru1 Ru3 C2 74.80(11) . . . ? Ru2 Ru3 C31 89.90(16) . . . ? Ru2 Ru3 C32 95.90(18) . . . ? Ru2 Ru3 C33 162.14(17) . . . ? Ru2 Ru3 C1 46.60(12) . . . ? Ru2 Ru3 C2 75.96(11) . . . ? C31 Ru3 C32 95.2(2) . . . ? C31 Ru3 C33 98.0(2) . . . ? C31 Ru3 C1 129.0(2) . . . ? C31 Ru3 C2 164.05(19) . . . ? C32 Ru3 C33 99.3(2) . . . ? C32 Ru3 C1 111.7(2) . . . ? C32 Ru3 C2 93.5(2) . . . ? C33 Ru3 C1 117.9(2) . . . ? C33 Ru3 C2 93.7(2) . . . ? C1 Ru3 C2 35.04(17) . . . ? Ru1 C11 O11 177.2(5) . . . ? Ru1 C12 O12 177.4(5) . . . ? Ru1 C13 Ru2 80.9(2) . . . ? Ru1 C13 O13 141.4(5) . . . ? Ru2 C13 O13 137.7(5) . . . ? Ru2 C21 O21 174.9(5) . . . ? Ru2 C22 O22 178.6(5) . . . ? Ru3 C31 O31 177.6(5) . . . ? Ru3 C32 O32 179.2(5) . . . ? Ru3 C33 O33 178.7(5) . . . ? Ru1 P1 C111 115.85(15) . . . ? Ru1 P1 C121 120.45(14) . . . ? Ru1 P1 C0 110.20(14) . . . ? C111 P1 C121 103.8(2) . . . ? C111 P1 C0 106.9(2) . . . ? C121 P1 C0 97.6(2) . . . ? P1 C111 C112 124.1(4) . . . ? P1 C111 C116 117.8(4) . . . ? C112 C111 C116 118.1(4) . . . ? C111 C112 C113 121.9(5) . . . ? C111 C112 H112 118.2(5) . . . ? C113 C112 H112 119.9(6) . . . ? C112 C113 C114 119.3(6) . . . ? C112 C113 H113 120.2(6) . . . ? C114 C113 H113 120.5(6) . . . ? C113 C114 C115 119.4(5) . . . ? C113 C114 H114 120.2(7) . . . ? C115 C114 H114 120.4(6) . . . ? C114 C115 C116 121.0(6) . . . ? C114 C115 H115 119.4(5) . . . ? C116 C115 H115 119.6(6) . . . ? C111 C116 C115 120.3(5) . . . ? C111 C116 H116 120.0(5) . . . ? C115 C116 H116 119.8(5) . . . ? P1 C121 C122 119.7(3) . . . ? P1 C121 C126 121.5(4) . . . ? C122 C121 C126 118.4(4) . . . ? C121 C122 C123 121.4(4) . . . ? C121 C122 H122 119.3(5) . . . ? C123 C122 H122 119.4(5) . . . ? C122 C123 C124 119.8(5) . . . ? C122 C123 H123 119.9(5) . . . ? C124 C123 H123 120.3(6) . . . ? C123 C124 C125 119.7(5) . . . ? C123 C124 H124 120.6(6) . . . ? C125 C124 H124 119.7(5) . . . ? C124 C125 C126 120.5(5) . . . ? C124 C125 H125 119.6(6) . . . ? C126 C125 H125 119.8(5) . . . ? C121 C126 C125 120.2(5) . . . ? C121 C126 H126 119.3(5) . . . ? C125 C126 H126 120.5(5) . . . ? P1 C0 P2 119.3(2) . . . ? P1 C0 H0a 107.3(3) . . . ? P1 C0 H0b 106.9(3) . . . ? P2 C0 H0a 107.6(3) . . . ? P2 C0 H0b 107.2(3) . . . ? H0a C0 H0b 108.1(4) . . . ? Ru2 P2 C0 109.29(15) . . . ? Ru2 P2 C211 120.36(18) . . . ? Ru2 P2 C221 117.63(15) . . . ? C0 P2 C211 103.6(2) . . . ? C0 P2 C221 102.2(2) . . . ? C211 P2 C221 101.4(2) . . . ? P2 C211 C212 120.7(4) . . . ? P2 C211 C216 121.3(4) . . . ? C212 C211 C216 118.0(5) . . . ? C211 C212 C213 120.1(5) . . . ? C211 C212 H212 119.5(5) . . . ? C213 C212 H212 120.4(6) . . . ? C212 C213 C214 120.6(6) . . . ? C212 C213 H213 119.2(6) . . . ? C214 C213 H213 120.2(6) . . . ? C213 C214 C215 120.7(6) . . . ? C213 C214 H214 119.4(7) . . . ? C215 C214 H214 119.9(7) . . . ? C214 C215 C216 119.6(6) . . . ? C214 C215 H215 120.1(7) . . . ? C216 C215 H215 120.3(7) . . . ? C211 C216 C215 121.0(6) . . . ? C211 C216 H216 119.4(6) . . . ? C215 C216 H216 119.5(6) . . . ? P2 C221 C222 125.4(4) . . . ? P2 C221 C226 117.4(4) . . . ? C222 C221 C226 117.1(5) . . . ? C221 C222 C223 121.6(6) . . . ? C221 C222 H222 119.3(6) . . . ? C223 C222 H222 119.1(6) . . . ? C222 C223 C224 120.3(6) . . . ? C222 C223 H223 120.3(7) . . . ? C224 C223 H223 119.4(7) . . . ? C223 C224 C225 119.1(6) . . . ? C223 C224 H224 119.5(7) . . . ? C225 C224 H224 121.4(6) . . . ? C224 C225 C226 120.9(6) . . . ? C224 C225 H225 119.4(6) . . . ? C226 C225 H225 119.7(6) . . . ? C221 C226 C225 121.0(5) . . . ? C221 C226 H226 119.3(5) . . . ? C225 C226 H226 119.8(5) . . . ? Ru1 C1 Ru2 85.68(18) . . . ? Ru1 C1 Ru3 81.37(16) . . . ? Ru1 C1 C2 128.1(4) . . . ? Ru2 C1 Ru3 81.95(16) . . . ? Ru2 C1 C2 134.5(4) . . . ? Ru3 C1 C2 75.7(3) . . . ? Ru3 C2 C1 69.3(3) . . . ? Ru3 C2 C3 136.7(3) . . . ? C1 C2 C3 154.0(5) . . . ? C2 C3 C311 119.9(4) . . . ? C2 C3 C321 119.3(4) . . . ? C311 C3 C321 120.7(4) . . . ? C3 C311 C312 120.3(4) . . . ? C3 C311 C316 122.3(4) . . . ? C312 C311 C316 117.4(4) . . . ? C311 C312 C313 120.7(5) . . . ? C311 C312 H312 119.1(5) . . . ? C313 C312 H312 120.2(5) . . . ? C312 C313 C314 120.4(5) . . . ? C312 C313 H313 120.0(5) . . . ? C314 C313 H313 119.6(6) . . . ? C313 C314 C315 119.5(5) . . . ? C313 C314 H314 120.6(6) . . . ? C315 C314 H314 119.9(6) . . . ? C314 C315 C316 119.7(6) . . . ? C314 C315 H315 119.6(6) . . . ? C316 C315 H315 120.7(6) . . . ? C311 C316 C315 122.2(5) . . . ? C311 C316 H316 118.6(5) . . . ? C315 C316 H316 119.2(5) . . . ? C3 C321 C322 120.1(5) . . . ? C3 C321 C326 120.1(5) . . . ? C322 C321 C326 119.8(5) . . . ? C321 C322 C323 120.6(6) . . . ? C321 C322 H322 119.0(6) . . . ? C323 C322 H322 120.4(6) . . . ? C322 C323 C324 121.0(8) . . . ? C322 C323 H323 119.1(7) . . . ? C324 C323 H323 119.7(8) . . . ? C323 C324 C325 119.8(7) . . . ? C323 C324 H324 120.5(10) . . . ? C325 C324 H324 119.7(8) . . . ? C324 C325 C326 121.1(6) . . . ? C324 C325 H325 118.7(7) . . . ? C326 C325 H325 120.2(8) . . . ? C321 C326 C325 117.6(6) . . . ? C321 C326 H326 121.8(6) . . . ? C325 C326 H326 120.5(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 13 _reflns_limit_k_min 0 _reflns_limit_k_max 13 _reflns_limit_l_min -58 _reflns_limit_l_max 58 _reflns_number_total .111110+05 #ActaC _reflns_number_observed 9632 #ActaC _reflns_observed_criterion refl_observed_if_F____>4.000_sigma(F___) _reflns_d_resolution_high .728 _reflns_d_resolution_low 21.217 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 10.9853 _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'J.Chem.Soc.,Dalton' _publ_requested_category ? 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_br577 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C12 H4 O10 Ru3' _chemical_formula_moiety ? _chemical_formula_weight 611.36 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M p_-1 _symmetry_space_group_name_Hall -p_1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 14.6110(17) _cell_length_b 16.761(2) _cell_length_c 17.082(2) _cell_angle_alpha 88.463(2) _cell_angle_beta 65.661(2) _cell_angle_gamma 66.170(2) _cell_volume 3437.2(7) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 2.363 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 4370 _cell_measurement_theta_min 2 _cell_measurement_theta_max 30 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu 2.65 _exptl_crystal_description plate _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.07 _exptl_crystal_size_rad ? _exptl_crystal_colour 'dark-red' _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min 0.639 _exptl_absorpt_correction_T_max 0.894 _diffrn_reflns_number 40329 _reflns_number_total 12029 _reflns_Friedel_coverage ? _reflns_number_gt 7869 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .062 _refine_ls_wR_factor_ref .064 _refine_ls_goodness_of_fit_ref 2.405 _refine_ls_number_reflns 7869 _refine_ls_number_parameters 1003 _refine_ls_weighting_scheme unit _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .028 _refine_diff_density_min -1.124 _refine_diff_density_max 2.987 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 96 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 80 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 32 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 24 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru11 .26646(11) .53784(9) .82302(8) .0376(15) Uani ? ? .861(2) ? ? Ru12 .31877(11) .45824(9) .95244(8) .0392(14) Uani ? ? .861(2) ? ? Ru13 .10279(11) .58998(8) .99684(9) .0371(14) Uani ? ? .861(2) ? ? Ru21 .18107(11) 1.06933(9) .16367(9) .0323(14) Uani ? ? .7736(19) ? ? Ru22 .27132(12) .90443(9) .06391(9) .0335(15) Uani ? ? .7736(19) ? ? Ru23 .32571(11) 1.03899(9) -.01423(9) .0318(14) Uani ? ? .7736(19) ? ? Ru31 .80373(11) -.01649(8) .46943(8) .0324(14) Uani ? ? .825(2) ? ? Ru32 .76270(11) .06518(9) .33574(8) .0335(14) Uani ? ? .825(2) ? ? Ru33 .70788(12) -.07698(9) .38615(10) .0404(16) Uani ? ? .825(2) ? ? Ru41 .77441(13) .41266(10) .53313(10) .0366(17) Uani ? ? .7176(19) ? ? Ru42 .67079(13) .57920(10) .63388(10) .0364(16) Uani ? ? .7176(19) ? ? Ru43 .87683(14) .45669(11) .62046(11) .0395(18) Uani ? ? .7176(19) ? ? Ru11' .1276(9) .5420(7) .8808(7) .066(12) Uani ? ? .139(2) ? ? Ru12' .3366(8) .4227(6) .8611(6) .053(10) Uani ? ? .139(2) ? ? Ru13' .2343(7) .5885(6) .9627(6) .052(10) Uani ? ? .139(2) ? ? Ru21' .2951(5) 1.0787(4) .1056(4) .052(6) Uani ? ? .2264(19) ? ? Ru22' .2357(4) .9399(4) .1634(3) .043(6) Uani ? ? .2264(19) ? ? Ru23' .1910(4) 1.0176(3) .0293(3) .042(5) Uani ? ? .2264(19) ? ? Ru31' .6743(5) -.0381(4) .5147(4) .040(7) Uani ? ? .175(2) ? ? Ru32' .7280(6) .0998(5) .4398(5) .038(7) Uani ? ? .175(2) ? ? Ru33' .8225(5) -.0644(4) .3373(4) .036(6) Uani ? ? .175(2) ? ? Ru41' .9028(4) .4102(3) .5013(3) .050(5) Uani ? ? .2824(19) ? ? Ru42' .6894(4) .5439(3) .5419(3) .047(5) Uani ? ? .2824(19) ? ? Ru43' .7358(4) .4642(3) .6738(3) .045(5) Uani ? ? .2824(19) ? ? C111 .3986(15) .4734(14) .7150(13) .07(2) Uani ? ? 1.00000 ? ? O111 .4736(12) .4375(11) .6537(9) .09(2) Uani ? ? 1.00000 ? ? C112 .1601(13) .5792(11) .7761(11) .05(2) Uani ? ? 1.00000 ? ? O112 .0991(14) .6039(10) .7483(10) .10(2) Uani ? ? 1.00000 ? ? C113 .2686(14) .6513(12) .8270(13) .07(2) Uani ? ? 1.00000 ? ? O113 .2739(12) .7174(9) .8296(10) .09(2) Uani ? ? 1.00000 ? ? C121 .2674(16) .4075(12) 1.0570(12) .07(2) Uani ? ? 1.00000 ? ? O121 .2436(14) .3807(10) 1.1159(9) .10(2) Uani ? ? 1.00000 ? ? C122 .4663(14) .3640(11) .8938(11) .06(2) Uani ? ? 1.00000 ? ? O122 .5544(11) .3114(9) .8649(9) .088(18) Uani ? ? 1.00000 ? ? C123 .3465(15) .5378(15) 1.0093(12) .07(2) Uani ? ? 1.00000 ? ? O123 .3664(13) .5865(10) 1.0383(10) .10(2) Uani ? ? 1.00000 ? ? C131 -.0287(15) .6515(11) .9800(12) .06(2) Uani ? ? 1.00000 ? ? O131 -.1085(10) .6869(9) .9731(9) .083(18) Uani ? ? 1.00000 ? ? C132 .0230(16) .5725(13) 1.1146(13) .07(2) Uani ? ? 1.00000 ? ? O132 -.0234(13) .5630(11) 1.1816(9) .10(2) Uani ? ? 1.00000 ? ? C133 .1073(15) .6924(12) 1.0324(12) .07(2) Uani ? ? 1.00000 ? ? O133 .1197(13) .7552(9) 1.0461(10) .10(2) Uani ? ? 1.00000 ? ? C11 .1747(12) .4773(11) .9248(10) .050(18) Uani ? ? 1.00000 ? ? C12 .2644(14) .4117(9) .8649(10) .049(18) Uani ? ? 1.00000 ? ? C13 .3021(16) .3200(13) .8184(12) .08(2) Uani ? ? 1.00000 ? ? O13 .356(3) .3092(16) .7366(18) .29(6) Uani ? ? 1.00000 ? ? C211 .0993(16) 1.0606(14) .2832(12) .07(2) Uani ? ? 1.00000 ? ? O211 .0499(11) 1.0616(9) .3510(8) .081(18) Uani ? ? 1.00000 ? ? C212 .2082(19) 1.1638(13) .1882(11) .08(3) Uani ? ? 1.00000 ? ? O212 .2285(17) 1.2190(10) .2057(10) .12(3) Uani ? ? 1.00000 ? ? C213 .0630(16) 1.1514(13) .1367(13) .07(2) Uani ? ? 1.00000 ? ? O213 -.0111(10) 1.1925(9) .1227(10) .090(18) Uani ? ? 1.00000 ? ? C221 .4026(15) .8092(11) -.0193(13) .07(2) Uani ? ? 1.00000 ? ? O221 .4832(14) .7534(11) -.0649(12) .12(2) Uani ? ? 1.00000 ? ? C222 .2106(14) .8343(11) .1470(14) .07(2) Uani ? ? 1.00000 ? ? O222 .1766(13) .7925(10) .1924(10) .09(2) Uani ? ? 1.00000 ? ? C223 .1955(18) .9151(14) -.0106(13) .08(3) Uani ? ? 1.00000 ? ? O223 .1473(15) .9195(11) -.0492(11) .11(3) Uani ? ? 1.00000 ? ? C231 .3599(14) 1.1386(11) -.0143(12) .06(2) Uani ? ? 1.00000 ? ? O231 .3844(10) 1.1923(8) -.0198(8) .072(17) Uani ? ? 1.00000 ? ? C232 .4550(17) .9660(13) -.1213(13) .07(3) Uani ? ? 1.00000 ? ? O232 .5361(11) .9239(10) -.1791(8) .093(18) Uani ? ? 1.00000 ? ? C233 .2383(19) 1.0847(15) -.0733(16) .09(3) Uani ? ? 1.00000 ? ? O233 .1717(16) 1.1260(13) -.0986(12) .13(3) Uani ? ? 1.00000 ? ? C21 .3556(11) .9816(9) .0747(10) .049(16) Uani ? ? 1.00000 ? ? C22 .3325(13) .9463(11) .1496(10) .06(2) Uani ? ? 1.00000 ? ? C23 .3795(14) .9008(12) .2100(9) .06(2) Uani ? ? 1.00000 ? ? O23 .3091(13) .8846(9) .2826(9) .09(2) Uani ? ? 1.00000 ? ? C311 .8547(16) .0532(12) .5148(11) .07(2) Uani ? ? 1.00000 ? ? O311 .8818(13) .0925(9) .5414(9) .09(2) Uani ? ? 1.00000 ? ? C312 .7478(17) -.0630(14) .5736(10) .07(3) Uani ? ? 1.00000 ? ? O312 .7107(16) -.0828(11) .6381(9) .12(3) Uani ? ? 1.00000 ? ? C313 .9335(14) -.1258(11) .4235(11) .06(2) Uani ? ? 1.00000 ? ? O313 1.0136(10) -.1902(8) .3898(9) .076(15) Uani ? ? 1.00000 ? ? C321 .6556(15) .1113(12) .2898(11) .07(2) Uani ? ? 1.00000 ? ? O321 .5978(15) .1408(11) .2595(12) .11(3) Uani ? ? 1.00000 ? ? C322 .7969(14) .1655(12) .3309(14) .07(2) Uani ? ? 1.00000 ? ? O322 .8195(12) .2214(9) .3226(10) .08(2) Uani ? ? 1.00000 ? ? C323 .8785(15) -.0125(14) .2260(11) .06(2) Uani ? ? 1.00000 ? ? O323 .9498(11) -.0517(9) .1620(8) .081(17) Uani ? ? 1.00000 ? ? C331 .6504(15) -.1431(12) .4730(15) .08(3) Uani ? ? 1.00000 ? ? O331 .6143(11) -.1839(10) .5171(9) .09(2) Uani ? ? 1.00000 ? ? C332 .6178(18) -.0697(13) .3254(14) .08(3) Uani ? ? 1.00000 ? ? O332 .5588(16) -.0612(13) .2988(14) .14(4) Uani ? ? 1.00000 ? ? C333 .8285(17) -.1743(12) .3063(13) .08(2) Uani ? ? 1.00000 ? ? O333 .9101(16) -.2348(12) .2581(12) .14(3) Uani ? ? 1.00000 ? ? C31 .6477(11) .0378(11) .4496(11) .055(17) Uani ? ? 1.00000 ? ? C32 .6589(17) .1050(10) .4778(12) .05(2) Uani ? ? 1.00000 ? ? C33 .5924(15) .1947(11) .5374(10) .06(2) Uani ? ? 1.00000 ? ? O33 .5558(13) .1841(9) .6252(8) .10(2) Uani ? ? 1.00000 ? ? C411 .6817(17) .4199(17) .4737(13) .09(3) Uani ? ? 1.00000 ? ? O411 .6353(14) .4147(10) .4445(10) .10(2) Uani ? ? 1.00000 ? ? C412 .9040(16) .3207(13) .4509(13) .08(2) Uani ? ? 1.00000 ? ? O412 .9880(16) .2696(11) .4009(13) .13(3) Uani ? ? 1.00000 ? ? C413 .7462(15) .3318(14) .6159(18) .10(3) Uani ? ? 1.00000 ? ? O413 .7267(12) .2849(9) .6599(9) .080(18) Uani ? ? 1.00000 ? ? C421 .6890(17) .6796(12) .6616(15) .08(3) Uani ? ? 1.00000 ? ? O421 .6991(17) .7412(12) .6695(12) .13(3) Uani ? ? 1.00000 ? ? C422 .5381(14) .6463(12) .6135(12) .06(2) Uani ? ? 1.00000 ? ? O422 .4566(11) .6866(9) .6177(10) .089(19) Uani ? ? 1.00000 ? ? C423 .6061(16) .5651(18) .7571(15) .11(3) Uani ? ? 1.00000 ? ? O423 .5568(15) .5643(11) .8301(10) .11(3) Uani ? ? 1.00000 ? ? C431 1.027(2) .3579(14) .5532(17) .09(3) Uani ? ? 1.00000 ? ? O431 1.1101(10) .3077(8) .5260(10) .079(17) Uani ? ? 1.00000 ? ? C432 .9200(18) .5403(14) .6637(13) .08(3) Uani ? ? 1.00000 ? ? O432 .9524(15) .5793(10) .6799(11) .10(3) Uani ? ? 1.00000 ? ? C433 .8381(16) .4148(12) .7236(11) .07(2) Uani ? ? 1.00000 ? ? O433 .819(2) .3823(13) .7843(14) .19(4) Uani ? ? 1.00000 ? ? C41 .8399(16) .5128(13) .5342(13) .076(5) Uiso ? ? 1.00000 ? ? C42 .8179(11) .5385(9) .4819(9) .036(3) Uiso ? ? 1.00000 ? ? C43 .7644(16) .5897(13) .4175(13) .07(3) Uani ? ? 1.00000 ? ? O43 .6810(17) .5995(13) .4048(12) .14(3) Uani ? ? 1.00000 ? ? H13a .24370 .30203 .83959 .08100 Uiso ? ? 1.00000 ? ? H13b .36153 .27284 .83452 .08100 Uiso ? ? 1.00000 ? ? H23a .55404 .15396 -.17377 .05600 Uiso ? ? 1.00000 ? ? H23b .58961 .06374 -.22606 .05600 Uiso ? ? 1.00000 ? ? H33a .35502 .77579 .47535 .06400 Uiso ? ? 1.00000 ? ? H33b .46482 .76648 .47608 .06400 Uiso ? ? 1.00000 ? ? H43a .24381 .34808 .57129 .07000 Uiso ? ? 1.00000 ? ? H43b .17122 .43300 .64133 .07000 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru11 .0417(8) .0451(8) .0346(7) -.0232(6) -.0204(6) .0115(6) Ru12 .0405(7) .0381(7) .0361(7) -.0109(6) -.0203(6) .0062(6) Ru13 .0367(7) .0317(7) .0385(7) -.0133(6) -.0139(6) .0033(5) Ru21 .0311(7) .0290(7) .0315(7) -.0104(6) -.0113(6) .0038(6) Ru22 .0385(8) .0299(7) .0376(8) -.0162(6) -.0203(6) .0058(6) Ru23 .0352(8) .0352(8) .0283(7) -.0168(6) -.0155(6) .0072(6) Ru31 .0345(7) .0312(7) .0306(7) -.0125(6) -.0152(6) .0051(5) Ru32 .0343(7) .0359(7) .0305(7) -.0135(6) -.0159(6) .0050(6) Ru33 .0409(8) .0355(8) .0498(9) -.0172(6) -.0233(7) .0031(6) Ru41 .0379(9) .0291(8) .0429(9) -.0149(7) -.0167(7) -.0027(7) Ru42 .0378(9) .0291(8) .0402(9) -.0119(7) -.0173(7) -.0022(6) Ru43 .0427(9) .0399(9) .0428(9) -.0202(8) -.0228(8) .0094(7) Ru11' .062(7) .057(6) .049(6) -.012(5) -.010(5) .004(5) Ru12' .035(5) .045(6) .052(6) -.008(4) -.001(4) -.015(4) Ru13' .039(5) .037(5) .054(6) -.009(4) -.002(4) -.013(4) Ru21' .046(3) .049(3) .046(3) -.014(3) -.015(3) .008(3) Ru22' .041(3) .049(3) .029(3) -.013(3) -.012(2) .007(2) Ru23' .037(3) .042(3) .031(3) -.007(2) -.009(2) .008(2) Ru31' .032(3) .043(4) .033(4) -.011(3) -.009(3) .008(3) Ru32' .030(4) .039(4) .035(4) -.012(3) -.006(3) -.004(3) Ru33' .028(3) .036(4) .030(3) -.003(3) -.010(3) -.003(3) Ru41' .045(3) .039(2) .046(3) -.009(2) -.010(2) .001(2) Ru42' .047(3) .040(2) .043(2) -.008(2) -.021(2) .0041(19) Ru43' .047(3) .049(3) .037(2) -.019(2) -.019(2) .011(2) C111 .043(10) .103(16) .062(12) -.020(10) -.021(9) .001(11) O111 .076(10) .132(13) .059(9) -.043(9) -.016(8) -.000(9) C112 .054(10) .064(11) .056(10) -.029(8) -.033(8) .015(8) O112 .126(13) .107(12) .111(12) -.038(10) -.096(11) .020(9) C113 .051(10) .057(11) .092(14) -.015(9) -.041(10) .021(10) O113 .100(11) .065(9) .120(12) -.056(8) -.045(9) .028(8) C121 .081(13) .061(11) .052(11) -.029(10) -.025(10) .016(9) O121 .131(14) .091(11) .064(9) -.038(10) -.028(9) .031(8) C122 .049(10) .052(10) .054(10) -.012(8) -.021(8) -.003(8) O122 .053(8) .073(9) .103(11) .001(7) -.031(8) .009(8) C123 .063(12) .095(15) .057(11) -.028(11) -.028(9) .004(10) O123 .114(12) .086(11) .103(12) -.033(9) -.054(10) -.023(9) C131 .053(10) .052(10) .080(13) -.024(9) -.022(9) .020(9) O131 .051(8) .083(10) .116(12) -.020(7) -.047(8) .029(8) C132 .066(12) .067(12) .068(13) -.018(10) -.027(10) -.001(10) O132 .119(12) .116(12) .046(8) -.061(10) -.009(8) .026(8) C133 .071(12) .054(11) .064(11) -.020(9) -.030(10) -.003(9) O133 .127(13) .070(10) .111(12) -.052(9) -.050(10) -.002(8) C11 .043(9) .061(10) .054(9) -.028(8) -.024(8) .020(8) C12 .055(10) .033(8) .047(9) -.016(7) -.015(8) -.000(7) C13 .074(13) .067(12) .048(10) -.028(10) .014(9) -.026(9) O13 .36(4) .111(19) .18(3) -.06(2) .05(3) -.054(17) C211 .071(12) .104(16) .052(11) -.045(11) -.040(10) .037(11) O211 .074(9) .094(10) .058(8) -.034(8) -.016(7) .017(7) C212 .135(18) .075(13) .048(10) -.082(14) -.033(11) .022(9) O212 .200(19) .084(11) .102(12) -.082(13) -.071(13) .013(9) C213 .066(12) .067(12) .086(14) -.031(10) -.033(11) .018(10) O213 .045(7) .086(10) .113(12) -.008(7) -.033(8) .042(9) C221 .056(11) .034(9) .089(14) -.010(8) -.008(10) -.021(9) O221 .102(13) .085(11) .128(14) -.021(10) -.013(11) -.034(10) C222 .048(10) .050(10) .124(17) -.021(8) -.052(11) .027(11) O222 .117(12) .111(12) .100(11) -.082(11) -.061(10) .061(10) C223 .092(15) .073(13) .066(13) -.036(12) -.024(12) .029(11) O223 .154(16) .104(12) .125(14) -.039(11) -.115(13) .049(11) C231 .052(10) .050(10) .088(13) -.024(8) -.038(9) .018(9) O231 .082(9) .053(7) .088(9) -.042(7) -.033(7) .015(6) C232 .082(14) .071(12) .068(12) -.044(11) -.042(11) .025(10) O232 .072(9) .094(11) .053(8) -.012(8) .005(7) -.007(7) C233 .103(17) .090(15) .13(2) -.042(13) -.100(17) .040(14) O233 .149(16) .151(17) .132(15) -.076(14) -.099(14) .051(13) C21 .030(7) .040(8) .063(10) -.015(6) -.010(7) .017(7) C22 .059(10) .074(12) .038(9) -.025(9) -.024(8) -.009(8) C23 .066(11) .072(11) .025(8) -.030(9) -.004(7) -.004(7) O23 .123(12) .088(10) .073(9) -.048(9) -.053(9) .036(8) C311 .090(14) .060(11) .041(9) -.040(10) -.016(9) .002(8) O311 .129(13) .076(10) .076(9) -.042(9) -.052(9) -.011(7) C312 .098(15) .110(16) .031(9) -.075(13) -.012(9) .005(9) O312 .196(18) .121(13) .056(9) -.107(14) -.038(10) .037(9) C313 .055(10) .055(11) .061(11) -.028(9) -.017(9) .014(8) O313 .053(7) .042(7) .098(10) -.006(6) -.016(7) -.002(6) C321 .065(11) .060(11) .058(11) .003(9) -.041(9) -.009(8) O321 .156(16) .098(12) .147(15) -.052(11) -.122(14) .032(11) C322 .058(11) .048(10) .111(16) -.022(9) -.052(11) .021(10) O322 .097(10) .064(8) .112(11) -.050(8) -.051(9) .026(8) C323 .053(10) .110(15) .047(10) -.045(11) -.026(9) .016(10) O323 .064(8) .098(10) .050(7) -.018(7) -.012(7) -.007(7) C331 .059(11) .048(11) .125(18) -.029(9) -.041(12) .019(11) O331 .084(10) .088(10) .096(10) -.057(9) -.032(8) .036(8) C332 .097(15) .070(13) .088(14) -.049(12) -.052(13) .027(11) O332 .169(18) .149(17) .22(2) -.087(15) -.172(18) .061(15) C333 .082(14) .051(11) .065(12) -.014(10) -.014(10) -.020(9) O333 .142(16) .089(12) .122(14) -.023(11) -.034(13) -.037(11) C31 .022(7) .053(10) .064(10) -.009(7) -.002(7) .007(8) C32 .074(13) .031(8) .057(11) -.016(9) -.037(10) .012(8) C33 .076(12) .052(10) .045(9) -.029(9) -.024(8) .011(7) O33 .114(12) .087(10) .052(8) -.032(9) -.013(8) -.005(7) C411 .070(13) .15(2) .062(13) -.050(14) -.041(11) .023(13) O411 .113(12) .098(11) .105(12) -.035(10) -.079(11) .013(9) C412 .060(12) .069(13) .067(12) -.006(10) -.008(10) -.027(10) O412 .127(15) .078(11) .144(16) -.040(11) -.016(13) -.018(11) C413 .043(11) .064(13) .17(2) -.014(10) -.033(13) .040(15) O413 .096(10) .061(8) .088(10) -.042(8) -.038(8) .030(7) C421 .090(15) .037(10) .109(17) -.021(10) -.041(13) -.007(10) O421 .178(19) .088(12) .147(16) -.066(13) -.080(14) -.006(11) C422 .039(9) .065(11) .085(13) -.022(9) -.024(9) .019(10) O422 .060(9) .072(9) .121(12) -.009(7) -.046(8) .006(8) C423 .053(12) .15(2) .075(15) -.022(13) -.015(11) -.060(15) O423 .141(15) .111(13) .074(11) -.050(12) -.047(11) .018(10) C431 .082(16) .064(13) .15(2) -.037(13) -.058(16) .044(14) O431 .043(7) .056(8) .121(12) -.009(6) -.033(8) .006(7) C432 .078(14) .065(13) .069(13) -.011(11) -.013(11) .017(11) O432 .156(15) .092(11) .141(14) -.096(12) -.096(13) .029(10) C433 .080(13) .064(12) .041(10) -.030(10) -.013(9) .014(9) O433 .30(3) .089(14) .118(16) -.020(16) -.11(2) .019(12) C43 .070(12) .074(13) .091(14) -.026(10) -.056(12) .004(10) O43 .153(18) .139(17) .116(15) -.028(14) -.081(14) .007(12) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru11 Ru12 . . 2.768(2) ? Ru11 Ru13 . . 2.8101(16) ? Ru11 Ru11' . . 1.826(13) ? Ru11 Ru12' . . 2.020(10) ? Ru11 Ru13' . . 2.345(11) ? Ru11 C111 . . 1.945(15) ? Ru11 C112 . . 1.91(2) ? Ru11 C113 . . 1.92(2) ? Ru11 C11 . . 2.221(17) ? Ru11 C12 . . 2.221(17) ? Ru12 Ru13 . . 2.8099(18) ? Ru12 Ru11' . . 3.290(14) ? Ru12 Ru12' . . 1.564(12) ? Ru12 Ru13' . . 1.997(9) ? Ru12 C121 . . 1.95(2) ? Ru12 C122 . . 1.924(14) ? Ru12 C123 . . 1.93(3) ? Ru12 C11 . . 2.24(2) ? Ru12 C12 . . 2.24(2) ? Ru13 Ru11' . . 1.991(13) ? Ru13 Ru12' . . 3.314(7) ? Ru13 Ru13' . . 1.753(11) ? Ru13 C131 . . 1.92(2) ? Ru13 C132 . . 1.95(2) ? Ru13 C133 . . 1.87(2) ? Ru13 C11 . . 1.908(16) ? Ru21 Ru22 . . 2.782(2) ? Ru21 Ru23 . . 2.8073(17) ? Ru21 Ru21' . . 1.620(7) ? Ru21 Ru22' . . 1.985(6) ? Ru21 Ru23' . . 2.403(6) ? Ru21 C211 . . 1.932(18) ? Ru21 C212 . . 1.88(3) ? Ru21 C213 . . 1.95(2) ? Ru21 C21 . . 2.207(11) ? Ru21 C22 . . 2.260(16) ? Ru22 Ru23 . . 2.813(2) ? Ru22 Ru21' . . 3.209(8) ? Ru22 Ru22' . . 1.608(6) ? Ru22 Ru23' . . 2.010(6) ? Ru22 C221 . . 1.910(14) ? Ru22 C222 . . 1.97(2) ? Ru22 C223 . . 1.97(3) ? Ru22 C21 . . 2.17(2) ? Ru22 C22 . . 2.25(2) ? Ru23 Ru21' . . 1.978(7) ? Ru23 Ru23' . . 1.976(7) ? Ru23 C231 . . 1.93(2) ? Ru23 C232 . . 1.953(16) ? Ru23 C233 . . 1.86(3) ? Ru23 C21 . . 1.885(18) ? Ru31 Ru32 . . 2.783(2) ? Ru31 Ru33 . . 2.807(3) ? Ru31 Ru31' . . 1.908(8) ? Ru31 Ru32' . . 1.986(7) ? Ru31 Ru33' . . 2.285(8) ? Ru31 C311 . . 1.93(3) ? Ru31 C312 . . 1.92(2) ? Ru31 C313 . . 1.901(14) ? Ru31 C31 . . 2.255(18) ? Ru31 C32 . . 2.220(18) ? Ru32 Ru33 . . 2.815(2) ? Ru32 Ru32' . . 1.682(8) ? Ru32 Ru33' . . 1.991(7) ? Ru32 C321 . . 1.91(2) ? Ru32 C322 . . 1.93(2) ? Ru32 C323 . . 1.951(15) ? Ru32 C31 . . 2.168(16) ? Ru32 C32 . . 2.207(17) ? Ru33 Ru31' . . 2.102(8) ? Ru33 Ru32' . . 3.283(10) ? Ru33 Ru33' . . 1.634(8) ? Ru33 C331 . . 1.94(2) ? Ru33 C332 . . 1.95(3) ? Ru33 C333 . . 1.855(15) ? Ru33 C31 . . 1.900(17) ? Ru41 Ru42 . . 2.782(2) ? Ru41 Ru43 . . 2.793(3) ? Ru41 Ru41' . . 1.708(6) ? Ru41 Ru42' . . 2.015(4) ? Ru41 Ru43' . . 2.332(5) ? Ru41 C411 . . 1.97(3) ? Ru41 C412 . . 1.870(15) ? Ru41 C413 . . 1.97(3) ? Ru41 C41 . . 2.25(3) ? Ru41 C42 . . 2.478(16) ? Ru42 Ru43 . . 2.792(2) ? Ru42 Ru41' . . 3.302(4) ? Ru42 Ru42' . . 1.568(6) ? Ru42 Ru43' . . 2.017(5) ? Ru42 C421 . . 1.91(3) ? Ru42 C422 . . 1.98(2) ? Ru42 C423 . . 1.97(2) ? Ru42 C41 . . 2.158(16) ? Ru42 C42 . . 2.477(11) ? Ru43 Ru41' . . 2.026(6) ? Ru43 Ru42' . . 3.336(6) ? Ru43 Ru43' . . 1.829(5) ? Ru43 C431 . . 1.990(19) ? Ru43 C432 . . 2.02(3) ? Ru43 C433 . . 1.831(19) ? Ru43 C41 . . 1.88(2) ? Ru11' Ru12' . . 2.773(15) ? Ru11' Ru13' . . 2.80(2) ? Ru11' C112 . . 1.81(2) ? Ru11' O112 . . 2.58(2) ? Ru11' C131 . . 2.247(16) ? Ru11' C11 . . 1.41(2) ? Ru11' C12 . . 2.212(17) ? Ru12' Ru13' . . 2.781(13) ? Ru12' C111 . . 2.53(2) ? Ru12' C122 . . 2.05(2) ? Ru12' C11 . . 1.949(17) ? Ru12' C12 . . 1.12(3) ? Ru12' C13 . . 2.20(3) ? Ru13' C113 . . 2.46(2) ? Ru13' C123 . . 1.99(3) ? Ru13' C133 . . 1.890(16) ? Ru13' O133 . . 2.665(16) ? Ru13' C11 . . 2.55(3) ? Ru21' Ru22' . . 2.817(10) ? Ru21' Ru23' . . 2.833(11) ? Ru21' C212 . . 1.674(17) ? Ru21' O212 . . 2.53(2) ? Ru21' C231 . . 2.27(2) ? Ru21' C21 . . 1.486(15) ? Ru21' C22 . . 2.25(2) ? Ru22' Ru23' . . 2.785(8) ? Ru22' C211 . . 2.421(17) ? Ru22' C222 . . 2.00(2) ? Ru22' C21 . . 2.144(17) ? Ru22' C22 . . 1.38(2) ? Ru22' C23 . . 2.39(2) ? Ru22' O23 . . 2.655(19) ? Ru23' C213 . . 2.428(18) ? Ru23' C223 . . 1.83(3) ? Ru23' O223 . . 2.57(3) ? Ru23' C233 . . 2.08(3) ? Ru23' C21 . . 2.66(2) ? Ru31' Ru32' . . 2.842(12) ? Ru31' Ru33' . . 2.821(8) ? Ru31' C312 . . 1.69(3) ? Ru31' O312 . . 2.41(2) ? Ru31' C331 . . 2.12(3) ? Ru31' C31 . . 1.70(2) ? Ru31' C32 . . 2.41(2) ? Ru32' Ru33' . . 2.782(10) ? Ru32' C311 . . 2.53(3) ? Ru32' C322 . . 2.22(2) ? Ru32' C31 . . 1.82(2) ? Ru32' C32 . . .92(2) ? Ru32' C33 . . 2.027(14) ? Ru32' H33a . '2 666' 2.142(7) ? Ru33' C313 . . 2.53(2) ? Ru33' C323 . . 2.06(2) ? Ru33' C333 . . 1.89(3) ? Ru33' C31 . . 2.396(12) ? Ru41' Ru42' . . 2.807(6) ? Ru41' Ru43' . . 2.809(5) ? Ru41' C412 . . 1.74(3) ? Ru41' O412 . . 2.48(2) ? Ru41' C431 . . 2.20(3) ? Ru41' C41 . . 1.57(2) ? Ru41' C42 . . 2.101(14) ? Ru42' Ru43' . . 2.773(7) ? Ru42' C411 . . 2.47(3) ? Ru42' C422 . . 2.037(14) ? Ru42' C41 . . 1.99(3) ? Ru42' C42 . . 1.692(15) ? Ru42' C43 . . 2.23(2) ? Ru42' O43 . . 2.53(2) ? Ru43' C413 . . 2.38(3) ? Ru43' C423 . . 1.95(2) ? Ru43' C433 . . 1.91(2) ? Ru43' C41 . . 2.56(2) ? C111 O111 . . 1.102(19) ? C112 O112 . . 1.11(3) ? C113 O113 . . 1.14(3) ? C121 O121 . . 1.07(2) ? C122 O122 . . 1.123(18) ? C123 O123 . . 1.15(4) ? C131 O131 . . 1.13(3) ? C132 O132 . . 1.11(2) ? C133 O133 . . 1.18(3) ? C11 C12 . . 1.328(17) ? C12 C13 . . 1.52(3) ? C13 O13 . . 1.26(3) ? C13 H13a . . .95(2) ? C13 H13b . . 1.04(2) ? C211 O211 . . 1.08(2) ? C212 O212 . . 1.16(4) ? C213 O213 . . 1.14(3) ? C221 O221 . . 1.123(19) ? C222 O222 . . 1.13(3) ? C223 O223 . . 1.13(4) ? C231 O231 . . 1.08(3) ? C232 O232 . . 1.129(19) ? C233 O233 . . 1.18(4) ? C21 C22 . . 1.37(2) ? C22 C23 . . 1.49(3) ? C23 O23 . . 1.35(2) ? C23 H23a . '2 665' .992(13) ? C23 H23b . '2 665' .98(2) ? C311 O311 . . 1.08(3) ? C312 O312 . . 1.12(2) ? C313 O313 . . 1.150(17) ? C321 O321 . . 1.11(3) ? C322 O322 . . 1.10(3) ? C323 O323 . . 1.123(18) ? C331 O331 . . 1.12(3) ? C332 O332 . . 1.09(4) ? C333 O333 . . 1.18(2) ? C31 C32 . . 1.33(3) ? C32 C33 . . 1.52(2) ? C33 O33 . . 1.40(2) ? C33 H33a . '2 666' 1.02(2) ? C33 H33b . '2 666' .94(2) ? C411 O411 . . 1.02(4) ? C412 O412 . . 1.14(2) ? C413 O413 . . 1.11(3) ? C421 O421 . . 1.12(3) ? C422 O422 . . 1.08(2) ? C423 O423 . . 1.16(3) ? C431 O431 . . 1.06(2) ? C432 O432 . . 1.05(4) ? C433 O433 . . 1.14(3) ? C41 C42 . . 1.09(3) ? C42 C43 . . 1.64(3) ? C43 O43 . . 1.27(4) ? C43 H43a . '2 666' 1.01(2) ? C43 H43b . '2 666' .996(17) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published Ru12 Ru11 Ru13 . . . 60.49(5) ? Ru12 Ru11 Ru11' . . . 89.0(4) ? Ru12 Ru11 Ru12' . . . 33.8(3) ? Ru12 Ru11 Ru13' . . . 45.0(2) ? Ru12 Ru11 C111 . . . 104.6(7) ? Ru12 Ru11 C112 . . . 146.7(5) ? Ru12 Ru11 C113 . . . 107.9(7) ? Ru12 Ru11 C11 . . . 52.0(5) ? Ru12 Ru11 C12 . . . 52.0(6) ? Ru13 Ru11 Ru11' . . . 44.9(4) ? Ru13 Ru11 Ru12' . . . 85.0(2) ? Ru13 Ru11 Ru13' . . . 38.4(3) ? Ru13 Ru11 C111 . . . 164.3(7) ? Ru13 Ru11 C112 . . . 93.7(4) ? Ru13 Ru11 C113 . . . 89.1(5) ? Ru13 Ru11 C11 . . . 42.6(4) ? Ru13 Ru11 C12 . . . 76.2(3) ? Ru11' Ru11 Ru12' . . . 92.1(5) ? Ru11' Ru11 Ru13' . . . 83.3(5) ? Ru11' Ru11 C111 . . . 136.5(9) ? Ru11' Ru11 C112 . . . 58.0(6) ? Ru11' Ru11 C113 . . . 113.9(6) ? Ru11' Ru11 C11 . . . 39.3(6) ? Ru11' Ru11 C12 . . . 65.4(6) ? Ru12' Ru11 Ru13' . . . 78.8(4) ? Ru12' Ru11 C111 . . . 79.4(7) ? Ru12' Ru11 C112 . . . 133.3(7) ? Ru12' Ru11 C113 . . . 135.5(8) ? Ru12' Ru11 C11 . . . 54.5(5) ? Ru12' Ru11 C12 . . . 30.1(7) ? Ru13' Ru11 C111 . . . 134.8(8) ? Ru13' Ru11 C112 . . . 125.5(5) ? Ru13' Ru11 C113 . . . 69.8(7) ? Ru13' Ru11 C11 . . . 67.8(6) ? Ru13' Ru11 C12 . . . 89.7(5) ? C111 Ru11 C112 . . . 98.0(8) ? C111 Ru11 C113 . . . 101.1(9) ? C111 Ru11 C11 . . . 125.4(8) ? C111 Ru11 C12 . . . 90.7(8) ? C112 Ru11 C113 . . . 91.0(9) ? C112 Ru11 C11 . . . 95.0(8) ? C112 Ru11 C12 . . . 104.5(9) ? C113 Ru11 C11 . . . 131.5(7) ? C113 Ru11 C12 . . . 159.1(9) ? C11 Ru11 C12 . . . 34.8(5) ? Ru11 Ru12 Ru13 . . . 60.50(5) ? Ru11 Ru12 Ru11' . . . 33.7(2) ? Ru11 Ru12 Ru12' . . . 45.9(4) ? Ru11 Ru12 Ru13' . . . 56.2(3) ? Ru11 Ru12 C121 . . . 144.9(7) ? Ru11 Ru12 C122 . . . 106.2(6) ? Ru11 Ru12 C123 . . . 107.3(7) ? Ru11 Ru12 C11 . . . 51.3(4) ? Ru11 Ru12 C12 . . . 51.3(4) ? Ru13 Ru12 Ru11' . . . 37.06(17) ? Ru13 Ru12 Ru12' . . . 94.2(3) ? Ru13 Ru12 Ru13' . . . 38.3(3) ? Ru13 Ru12 C121 . . . 92.2(5) ? Ru13 Ru12 C122 . . . 165.3(6) ? Ru13 Ru12 C123 . . . 89.9(5) ? Ru13 Ru12 C11 . . . 42.6(4) ? Ru13 Ru12 C12 . . . 76.0(3) ? Ru11' Ru12 Ru12' . . . 57.1(4) ? Ru11' Ru12 Ru13' . . . 57.9(4) ? Ru11' Ru12 C121 . . . 111.3(8) ? Ru11' Ru12 C122 . . . 128.4(7) ? Ru11' Ru12 C123 . . . 118.8(6) ? Ru11' Ru12 C11 . . . 20.0(5) ? Ru11' Ru12 C12 . . . 42.0(4) ? Ru12' Ru12 Ru13' . . . 102.0(5) ? Ru12' Ru12 C121 . . . 123.9(9) ? Ru12' Ru12 C122 . . . 71.2(7) ? Ru12' Ru12 C123 . . . 142.4(7) ? Ru12' Ru12 C11 . . . 58.4(5) ? Ru12' Ru12 C12 . . . 27.5(6) ? Ru13' Ru12 C121 . . . 116.2(5) ? Ru13' Ru12 C122 . . . 141.3(7) ? Ru13' Ru12 C123 . . . 60.8(7) ? Ru13' Ru12 C11 . . . 73.7(6) ? Ru13' Ru12 C12 . . . 98.8(5) ? C121 Ru12 C122 . . . 97.4(7) ? C121 Ru12 C123 . . . 93.2(10) ? C121 Ru12 C11 . . . 93.8(9) ? C121 Ru12 C12 . . . 103.6(9) ? C122 Ru12 C123 . . . 100.6(9) ? C122 Ru12 C11 . . . 125.3(8) ? C122 Ru12 C12 . . . 91.0(8) ? C123 Ru12 C11 . . . 132.1(7) ? C123 Ru12 C12 . . . 158.2(8) ? C11 Ru12 C12 . . . 34.5(5) ? Ru11 Ru13 Ru12 . . . 59.01(5) ? Ru11 Ru13 Ru11' . . . 40.4(4) ? Ru11 Ru13 Ru12' . . . 37.38(19) ? Ru11 Ru13 Ru13' . . . 56.3(4) ? Ru11 Ru13 C131 . . . 100.4(5) ? Ru11 Ru13 C132 . . . 155.6(5) ? Ru11 Ru13 C133 . . . 102.6(5) ? Ru11 Ru13 C11 . . . 52.0(5) ? Ru12 Ru13 Ru11' . . . 84.7(3) ? Ru12 Ru13 Ru12' . . . 28.1(2) ? Ru12 Ru13 Ru13' . . . 44.9(3) ? Ru12 Ru13 C131 . . . 154.7(6) ? Ru12 Ru13 C132 . . . 100.8(6) ? Ru12 Ru13 C133 . . . 103.4(6) ? Ru12 Ru13 C11 . . . 52.6(6) ? Ru11' Ru13 Ru12' . . . 56.6(4) ? Ru11' Ru13 Ru13' . . . 96.6(5) ? Ru11' Ru13 C131 . . . 70.2(6) ? Ru11' Ru13 C132 . . . 132.3(9) ? Ru11' Ru13 C133 . . . 130.1(7) ? Ru11' Ru13 C11 . . . 42.4(6) ? Ru12' Ru13 Ru13' . . . 57.0(4) ? Ru12' Ru13 C131 . . . 126.7(6) ? Ru12' Ru13 C132 . . . 118.6(5) ? Ru12' Ru13 C133 . . . 119.6(6) ? Ru12' Ru13 C11 . . . 31.1(6) ? Ru13' Ru13 C131 . . . 138.4(7) ? Ru13' Ru13 C132 . . . 120.7(9) ? Ru13' Ru13 C133 . . . 62.8(6) ? Ru13' Ru13 C11 . . . 88.1(7) ? C131 Ru13 C132 . . . 94.5(9) ? C131 Ru13 C133 . . . 95.1(9) ? C131 Ru13 C11 . . . 103.9(9) ? C132 Ru13 C133 . . . 95.1(9) ? C132 Ru13 C11 . . . 105.8(8) ? C133 Ru13 C11 . . . 150.3(8) ? Ru22 Ru21 Ru23 . . . 60.44(5) ? Ru22 Ru21 Ru21' . . . 89.6(2) ? Ru22 Ru21 Ru22' . . . 34.59(17) ? Ru22 Ru21 Ru23' . . . 44.88(13) ? Ru22 Ru21 C211 . . . 107.2(7) ? Ru22 Ru21 C212 . . . 145.9(6) ? Ru22 Ru21 C213 . . . 108.3(7) ? Ru22 Ru21 C21 . . . 50.0(5) ? Ru22 Ru21 C22 . . . 51.9(6) ? Ru23 Ru21 Ru21' . . . 43.5(3) ? Ru23 Ru21 Ru22' . . . 90.39(14) ? Ru23 Ru21 Ru23' . . . 43.73(15) ? Ru23 Ru21 C211 . . . 166.6(6) ? Ru23 Ru21 C212 . . . 92.6(5) ? Ru23 Ru21 C213 . . . 87.5(5) ? Ru23 Ru21 C21 . . . 42.1(5) ? Ru23 Ru21 C22 . . . 77.0(4) ? Ru21' Ru21 Ru22' . . . 102.3(3) ? Ru21' Ru21 Ru23' . . . 87.3(3) ? Ru21' Ru21 C211 . . . 137.5(9) ? Ru21' Ru21 C212 . . . 56.7(6) ? Ru21' Ru21 C213 . . . 109.1(7) ? Ru21' Ru21 C21 . . . 42.3(5) ? Ru21' Ru21 C22 . . . 68.6(5) ? Ru22' Ru21 Ru23' . . . 78.1(2) ? Ru22' Ru21 C211 . . . 76.3(6) ? Ru22' Ru21 C212 . . . 139.8(7) ? Ru22' Ru21 C213 . . . 130.8(8) ? Ru22' Ru21 C21 . . . 61.3(5) ? Ru22' Ru21 C22 . . . 37.3(6) ? Ru23' Ru21 C211 . . . 132.1(9) ? Ru23' Ru21 C212 . . . 128.1(6) ? Ru23' Ru21 C213 . . . 66.9(6) ? Ru23' Ru21 C21 . . . 70.4(5) ? Ru23' Ru21 C22 . . . 92.2(5) ? C211 Ru21 C212 . . . 96.7(9) ? C211 Ru21 C213 . . . 102.2(8) ? C211 Ru21 C21 . . . 126.8(7) ? C211 Ru21 C22 . . . 91.3(7) ? C212 Ru21 C213 . . . 89.3(11) ? C212 Ru21 C21 . . . 96.2(8) ? C212 Ru21 C22 . . . 104.9(9) ? C213 Ru21 C21 . . . 129.3(7) ? C213 Ru21 C22 . . . 159.2(8) ? C21 Ru21 C22 . . . 35.6(6) ? Ru21 Ru22 Ru23 . . . 60.23(5) ? Ru21 Ru22 Ru21' . . . 30.32(10) ? Ru21 Ru22 Ru22' . . . 44.5(2) ? Ru21 Ru22 Ru23' . . . 57.53(18) ? Ru21 Ru22 C221 . . . 146.5(7) ? Ru21 Ru22 C222 . . . 104.4(6) ? Ru21 Ru22 C223 . . . 108.3(6) ? Ru21 Ru22 C21 . . . 51.1(3) ? Ru21 Ru22 C22 . . . 52.0(4) ? Ru23 Ru22 Ru21' . . . 37.63(12) ? Ru23 Ru22 Ru22' . . . 98.9(2) ? Ru23 Ru22 Ru23' . . . 44.6(2) ? Ru23 Ru22 C221 . . . 95.3(6) ? Ru23 Ru22 C222 . . . 164.6(6) ? Ru23 Ru22 C223 . . . 86.1(7) ? Ru23 Ru22 C21 . . . 42.0(5) ? Ru23 Ru22 C22 . . . 76.9(5) ? Ru21' Ru22 Ru22' . . . 61.4(3) ? Ru21' Ru22 Ru23' . . . 60.7(2) ? Ru21' Ru22 C221 . . . 116.7(7) ? Ru21' Ru22 C222 . . . 128.1(7) ? Ru21' Ru22 C223 . . . 114.9(7) ? Ru21' Ru22 C21 . . . 23.2(3) ? Ru21' Ru22 C22 . . . 44.5(5) ? Ru22' Ru22 Ru23' . . . 100.1(3) ? Ru22' Ru22 C221 . . . 131.0(8) ? Ru22' Ru22 C222 . . . 66.8(8) ? Ru22' Ru22 C223 . . . 136.6(5) ? Ru22' Ru22 C21 . . . 67.2(5) ? Ru22' Ru22 C22 . . . 37.5(4) ? Ru23' Ru22 C221 . . . 122.1(6) ? Ru23' Ru22 C222 . . . 129.6(5) ? Ru23' Ru22 C223 . . . 54.8(7) ? Ru23' Ru22 C21 . . . 79.0(5) ? Ru23' Ru22 C22 . . . 104.0(5) ? C221 Ru22 C222 . . . 98.5(7) ? C221 Ru22 C223 . . . 90.9(9) ? C221 Ru22 C21 . . . 95.4(8) ? C221 Ru22 C22 . . . 103.1(9) ? C222 Ru22 C223 . . . 100.5(11) ? C222 Ru22 C21 . . . 129.1(9) ? C222 Ru22 C22 . . . 93.2(9) ? C223 Ru22 C21 . . . 128.0(9) ? C223 Ru22 C22 . . . 158.8(8) ? C21 Ru22 C22 . . . 35.9(7) ? Ru21 Ru23 Ru22 . . . 59.33(5) ? Ru21 Ru23 Ru21' . . . 34.3(2) ? Ru21 Ru23 Ru23' . . . 57.19(17) ? Ru21 Ru23 C231 . . . 98.2(5) ? Ru21 Ru23 C232 . . . 153.5(6) ? Ru21 Ru23 C233 . . . 107.4(6) ? Ru21 Ru23 C21 . . . 51.7(3) ? Ru22 Ru23 Ru21' . . . 82.1(2) ? Ru22 Ru23 Ru23' . . . 45.59(16) ? Ru22 Ru23 C231 . . . 152.8(6) ? Ru22 Ru23 C232 . . . 98.5(7) ? Ru22 Ru23 C233 . . . 105.8(9) ? Ru22 Ru23 C21 . . . 50.4(6) ? Ru21' Ru23 Ru23' . . . 91.5(3) ? Ru21' Ru23 C231 . . . 71.2(6) ? Ru21' Ru23 C232 . . . 137.4(8) ? Ru21' Ru23 C233 . . . 129.3(6) ? Ru21' Ru23 C21 . . . 45.2(5) ? Ru23' Ru23 C231 . . . 137.2(4) ? Ru23' Ru23 C232 . . . 119.2(9) ? Ru23' Ru23 C233 . . . 65.7(8) ? Ru23' Ru23 C21 . . . 87.2(6) ? C231 Ru23 C232 . . . 98.1(9) ? C231 Ru23 C233 . . . 95.0(11) ? C231 Ru23 C21 . . . 104.5(9) ? C232 Ru23 C233 . . . 91.8(10) ? C232 Ru23 C21 . . . 103.8(7) ? C233 Ru23 C21 . . . 152.8(10) ? Ru32 Ru31 Ru33 . . . 60.47(6) ? Ru32 Ru31 Ru31' . . . 94.8(2) ? Ru32 Ru31 Ru32' . . . 36.7(2) ? Ru32 Ru31 Ru33' . . . 44.93(17) ? Ru32 Ru31 C311 . . . 105.3(6) ? Ru32 Ru31 C312 . . . 146.7(8) ? Ru32 Ru31 C313 . . . 110.7(6) ? Ru32 Ru31 C31 . . . 49.6(4) ? Ru32 Ru31 C32 . . . 50.8(5) ? Ru33 Ru31 Ru31' . . . 48.5(2) ? Ru33 Ru31 Ru32' . . . 84.6(3) ? Ru33 Ru31 Ru33' . . . 35.6(2) ? Ru33 Ru31 C311 . . . 164.8(6) ? Ru33 Ru31 C312 . . . 94.1(9) ? Ru33 Ru31 C313 . . . 89.9(8) ? Ru33 Ru31 C31 . . . 42.4(5) ? Ru33 Ru31 C32 . . . 76.2(7) ? Ru31' Ru31 Ru32' . . . 93.7(3) ? Ru31' Ru31 Ru33' . . . 84.0(3) ? Ru31' Ru31 C311 . . . 134.4(5) ? Ru31' Ru31 C312 . . . 52.3(8) ? Ru31' Ru31 C313 . . . 109.7(7) ? Ru31' Ru31 C31 . . . 47.3(5) ? Ru31' Ru31 C32 . . . 70.9(6) ? Ru32' Ru31 Ru33' . . . 81.0(3) ? Ru32' Ru31 C311 . . . 80.4(6) ? Ru32' Ru31 C312 . . . 128.0(6) ? Ru32' Ru31 C313 . . . 143.0(6) ? Ru32' Ru31 C31 . . . 50.2(6) ? Ru32' Ru31 C32 . . . 24.4(6) ? Ru33' Ru31 C311 . . . 138.0(5) ? Ru33' Ru31 C312 . . . 124.2(8) ? Ru33' Ru31 C313 . . . 73.7(7) ? Ru33' Ru31 C31 . . . 63.7(4) ? Ru33' Ru31 C32 . . . 87.4(6) ? C311 Ru31 C312 . . . 96.7(10) ? C311 Ru31 C313 . . . 100.8(9) ? C311 Ru31 C31 . . . 125.3(7) ? C311 Ru31 C32 . . . 90.7(9) ? C312 Ru31 C313 . . . 88.8(7) ? C312 Ru31 C31 . . . 97.2(9) ? C312 Ru31 C32 . . . 105.2(7) ? C313 Ru31 C31 . . . 132.0(9) ? C313 Ru31 C32 . . . 160.8(8) ? C31 Ru31 C32 . . . 34.6(8) ? Ru31 Ru32 Ru33 . . . 60.19(6) ? Ru31 Ru32 Ru32' . . . 44.9(2) ? Ru31 Ru32 Ru33' . . . 54.2(2) ? Ru31 Ru32 C321 . . . 144.3(6) ? Ru31 Ru32 C322 . . . 106.3(8) ? Ru31 Ru32 C323 . . . 107.3(6) ? Ru31 Ru32 C31 . . . 52.4(5) ? Ru31 Ru32 C32 . . . 51.3(5) ? Ru33 Ru32 Ru32' . . . 90.2(3) ? Ru33 Ru32 Ru33' . . . 34.7(2) ? Ru33 Ru32 C321 . . . 92.5(7) ? Ru33 Ru32 C322 . . . 165.4(7) ? Ru33 Ru32 C323 . . . 87.6(7) ? Ru33 Ru32 C31 . . . 42.4(5) ? Ru33 Ru32 C32 . . . 76.2(5) ? Ru32' Ru32 Ru33' . . . 98.2(3) ? Ru32' Ru32 C321 . . . 120.5(5) ? Ru32' Ru32 C322 . . . 75.5(7) ? Ru32' Ru32 C323 . . . 146.7(7) ? Ru32' Ru32 C31 . . . 54.6(6) ? Ru32' Ru32 C32 . . . 22.5(8) ? Ru33' Ru32 C321 . . . 116.0(7) ? Ru33' Ru32 C322 . . . 143.3(6) ? Ru33' Ru32 C323 . . . 63.0(7) ? Ru33' Ru32 C31 . . . 70.2(4) ? Ru33' Ru32 C32 . . . 95.6(5) ? C321 Ru32 C322 . . . 97.3(10) ? C321 Ru32 C323 . . . 92.8(8) ? C321 Ru32 C31 . . . 92.0(7) ? C321 Ru32 C32 . . . 103.0(8) ? C322 Ru32 C323 . . . 102.7(9) ? C322 Ru32 C31 . . . 126.0(7) ? C322 Ru32 C32 . . . 91.0(8) ? C323 Ru32 C31 . . . 129.9(8) ? C323 Ru32 C32 . . . 157.7(8) ? C31 Ru32 C32 . . . 35.4(8) ? Ru31 Ru33 Ru32 . . . 59.34(6) ? Ru31 Ru33 Ru31' . . . 42.8(2) ? Ru31 Ru33 Ru32' . . . 37.04(16) ? Ru31 Ru33 Ru33' . . . 54.5(3) ? Ru31 Ru33 C331 . . . 98.4(9) ? Ru31 Ru33 C332 . . . 157.4(6) ? Ru31 Ru33 C333 . . . 103.1(9) ? Ru31 Ru33 C31 . . . 53.1(6) ? Ru32 Ru33 Ru31' . . . 89.7(2) ? Ru32 Ru33 Ru32' . . . 30.81(14) ? Ru32 Ru33 Ru33' . . . 43.9(2) ? Ru32 Ru33 C331 . . . 152.5(7) ? Ru32 Ru33 C332 . . . 100.9(7) ? Ru32 Ru33 C333 . . . 103.9(7) ? Ru32 Ru33 C31 . . . 50.3(5) ? Ru31' Ru33 Ru32' . . . 58.9(3) ? Ru31' Ru33 Ru33' . . . 97.3(4) ? Ru31' Ru33 C331 . . . 63.1(8) ? Ru31' Ru33 C332 . . . 135.3(5) ? Ru31' Ru33 C333 . . . 127.7(8) ? Ru31' Ru33 C31 . . . 49.9(6) ? Ru32' Ru33 Ru33' . . . 57.9(3) ? Ru32' Ru33 C331 . . . 121.8(8) ? Ru32' Ru33 C332 . . . 120.4(7) ? Ru32' Ru33 C333 . . . 122.7(9) ? Ru32' Ru33 C31 . . . 27.3(5) ? Ru33' Ru33 C331 . . . 137.9(8) ? Ru33' Ru33 C332 . . . 120.4(7) ? Ru33' Ru33 C333 . . . 65.1(9) ? Ru33' Ru33 C31 . . . 85.0(5) ? C331 Ru33 C332 . . . 96.5(11) ? C331 Ru33 C333 . . . 96.5(8) ? C331 Ru33 C31 . . . 104.3(8) ? C332 Ru33 C333 . . . 92.0(10) ? C332 Ru33 C31 . . . 106.6(8) ? C333 Ru33 C31 . . . 150.0(10) ? Ru42 Ru41 Ru43 . . . 60.09(7) ? Ru42 Ru41 Ru41' . . . 91.46(18) ? Ru42 Ru41 Ru42' . . . 33.58(16) ? Ru42 Ru41 Ru43' . . . 45.40(12) ? Ru42 Ru41 C411 . . . 104.3(7) ? Ru42 Ru41 C412 . . . 149.1(9) ? Ru42 Ru41 C413 . . . 105.8(7) ? Ru42 Ru41 C41 . . . 49.4(4) ? Ru42 Ru41 C42 . . . 55.8(3) ? Ru43 Ru41 Ru41' . . . 46.10(18) ? Ru43 Ru41 Ru42' . . . 86.2(2) ? Ru43 Ru41 Ru43' . . . 40.57(14) ? Ru43 Ru41 C411 . . . 163.0(8) ? Ru43 Ru41 C412 . . . 96.1(9) ? Ru43 Ru41 C413 . . . 88.5(10) ? Ru43 Ru41 C41 . . . 42.0(6) ? Ru43 Ru41 C42 . . . 68.1(4) ? Ru41' Ru41 Ru42' . . . 97.5(2) ? Ru41' Ru41 Ru43' . . . 86.7(2) ? Ru41' Ru41 C411 . . . 134.6(6) ? Ru41' Ru41 C412 . . . 58.0(9) ? Ru41' Ru41 C413 . . . 112.9(8) ? Ru41' Ru41 C41 . . . 44.2(5) ? Ru41' Ru41 C42 . . . 56.7(4) ? Ru42' Ru41 Ru43' . . . 78.9(2) ? Ru42' Ru41 C411 . . . 76.7(8) ? Ru42' Ru41 C412 . . . 136.8(7) ? Ru42' Ru41 C413 . . . 131.2(5) ? Ru42' Ru41 C41 . . . 55.4(5) ? Ru42' Ru41 C42 . . . 42.7(3) ? Ru43' Ru41 C411 . . . 134.1(5) ? Ru43' Ru41 C412 . . . 128.1(8) ? Ru43' Ru41 C413 . . . 66.5(9) ? Ru43' Ru41 C41 . . . 68.1(5) ? Ru43' Ru41 C42 . . . 89.5(4) ? C411 Ru41 C412 . . . 95.6(10) ? C411 Ru41 C413 . . . 103.4(12) ? C411 Ru41 C41 . . . 123.5(10) ? C411 Ru41 C42 . . . 98.0(9) ? C412 Ru41 C413 . . . 91.9(8) ? C412 Ru41 C41 . . . 99.8(9) ? C412 Ru41 C42 . . . 98.6(8) ? C413 Ru41 C41 . . . 129.8(11) ? C413 Ru41 C42 . . . 155.1(10) ? C41 Ru41 C42 . . . 26.1(7) ? Ru41 Ru42 Ru43 . . . 60.14(7) ? Ru41 Ru42 Ru41' . . . 31.14(12) ? Ru41 Ru42 Ru42' . . . 45.30(17) ? Ru41 Ru42 Ru43' . . . 55.41(15) ? Ru41 Ru42 C421 . . . 145.8(6) ? Ru41 Ru42 C422 . . . 105.5(6) ? Ru41 Ru42 C423 . . . 107.3(8) ? Ru41 Ru42 C41 . . . 52.3(7) ? Ru41 Ru42 C42 . . . 55.9(4) ? Ru43 Ru42 Ru41' . . . 37.67(11) ? Ru43 Ru42 Ru42' . . . 95.72(17) ? Ru43 Ru42 Ru43' . . . 40.86(15) ? Ru43 Ru42 C421 . . . 94.4(7) ? Ru43 Ru42 C422 . . . 164.6(6) ? Ru43 Ru42 C423 . . . 87.5(6) ? Ru43 Ru42 C41 . . . 42.2(6) ? Ru43 Ru42 C42 . . . 68.1(4) ? Ru41' Ru42 Ru42' . . . 58.1(2) ? Ru41' Ru42 Ru43' . . . 57.89(14) ? Ru41' Ru42 C421 . . . 115.0(6) ? Ru41' Ru42 C422 . . . 127.0(6) ? Ru41' Ru42 C423 . . . 116.1(6) ? Ru41' Ru42 C41 . . . 23.2(7) ? Ru41' Ru42 C42 . . . 39.5(3) ? Ru42' Ru42 Ru43' . . . 100.6(2) ? Ru42' Ru42 C421 . . . 125.6(7) ? Ru42' Ru42 C422 . . . 68.9(6) ? Ru42' Ru42 C423 . . . 140.9(10) ? Ru42' Ru42 C41 . . . 62.2(8) ? Ru42' Ru42 C42 . . . 42.5(5) ? Ru43' Ru42 C421 . . . 120.7(8) ? Ru43' Ru42 C422 . . . 137.6(7) ? Ru43' Ru42 C423 . . . 58.4(7) ? Ru43' Ru42 C41 . . . 75.7(6) ? Ru43' Ru42 C42 . . . 97.4(3) ? C421 Ru42 C422 . . . 96.1(10) ? C421 Ru42 C423 . . . 92.8(12) ? C421 Ru42 C41 . . . 93.6(9) ? C421 Ru42 C42 . . . 95.0(7) ? C422 Ru42 C423 . . . 103.2(8) ? C422 Ru42 C41 . . . 125.7(8) ? C422 Ru42 C42 . . . 99.7(6) ? C423 Ru42 C41 . . . 129.6(9) ? C423 Ru42 C42 . . . 154.9(7) ? C41 Ru42 C42 . . . 26.1(7) ? Ru41 Ru43 Ru42 . . . 59.76(7) ? Ru41 Ru43 Ru41' . . . 37.42(16) ? Ru41 Ru43 Ru42' . . . 37.08(10) ? Ru41 Ru43 Ru43' . . . 56.03(18) ? Ru41 Ru43 C431 . . . 95.7(10) ? Ru41 Ru43 C432 . . . 153.4(7) ? Ru41 Ru43 C433 . . . 106.1(9) ? Ru41 Ru43 C41 . . . 53.2(8) ? Ru42 Ru43 Ru41' . . . 84.96(15) ? Ru42 Ru43 Ru42' . . . 27.89(8) ? Ru42 Ru43 Ru43' . . . 46.18(16) ? Ru42 Ru43 C431 . . . 151.3(10) ? Ru42 Ru43 C432 . . . 98.6(6) ? Ru42 Ru43 C433 . . . 102.4(6) ? Ru42 Ru43 C41 . . . 50.6(5) ? Ru41' Ru43 Ru42' . . . 57.06(15) ? Ru41' Ru43 Ru43' . . . 93.4(2) ? Ru41' Ru43 C431 . . . 66.4(10) ? Ru41' Ru43 C432 . . . 134.2(6) ? Ru41' Ru43 C433 . . . 131.0(8) ? Ru41' Ru43 C41 . . . 47.3(6) ? Ru42' Ru43 Ru43' . . . 56.22(18) ? Ru42' Ru43 C431 . . . 123.4(10) ? Ru42' Ru43 C432 . . . 117.0(6) ? Ru42' Ru43 C433 . . . 119.2(8) ? Ru42' Ru43 C41 . . . 31.4(7) ? Ru43' Ru43 C431 . . . 134.0(9) ? Ru43' Ru43 C432 . . . 121.8(5) ? Ru43' Ru43 C433 . . . 63.0(8) ? Ru43' Ru43 C41 . . . 87.6(7) ? C431 Ru43 C432 . . . 99.7(11) ? C431 Ru43 C433 . . . 98.5(9) ? C431 Ru43 C41 . . . 103.8(10) ? C432 Ru43 C433 . . . 93.1(10) ? C432 Ru43 C41 . . . 101.6(11) ? C433 Ru43 C41 . . . 150.6(10) ? Ru11 Ru11' Ru12 . . . 57.3(4) ? Ru11 Ru11' Ru13 . . . 94.7(7) ? Ru11 Ru11' Ru12' . . . 46.7(3) ? Ru11 Ru11' Ru13' . . . 56.3(5) ? Ru11 Ru11' C112 . . . 63.4(7) ? Ru11 Ru11' O112 . . . 84.7(6) ? Ru11 Ru11' C131 . . . 128.8(10) ? Ru11 Ru11' C11 . . . 85.6(9) ? Ru11 Ru11' C12 . . . 65.9(6) ? Ru12 Ru11' Ru13 . . . 58.3(4) ? Ru12 Ru11' Ru12' . . . 28.3(3) ? Ru12 Ru11' Ru13' . . . 37.2(3) ? Ru12 Ru11' C112 . . . 120.5(8) ? Ru12 Ru11' O112 . . . 141.8(6) ? Ru12 Ru11' C131 . . . 111.6(8) ? Ru12 Ru11' C11 . . . 33.0(10) ? Ru12 Ru11' C12 . . . 42.7(6) ? Ru13 Ru11' Ru12' . . . 86.5(5) ? Ru13 Ru11' Ru13' . . . 38.5(3) ? Ru13 Ru11' C112 . . . 133.8(10) ? Ru13 Ru11' O112 . . . 137.3(7) ? Ru13 Ru11' C131 . . . 53.4(7) ? Ru13 Ru11' C11 . . . 65.7(9) ? Ru13 Ru11' C12 . . . 96.5(7) ? Ru12' Ru11' Ru13' . . . 59.9(4) ? Ru12' Ru11' C112 . . . 101.9(7) ? Ru12' Ru11' O112 . . . 120.6(5) ? Ru12' Ru11' C131 . . . 139.9(9) ? Ru12' Ru11' C11 . . . 41.3(7) ? Ru12' Ru11' C12 . . . 22.5(7) ? Ru13' Ru11' C112 . . . 108.6(10) ? Ru13' Ru11' O112 . . . 125.4(8) ? Ru13' Ru11' C131 . . . 84.9(8) ? Ru13' Ru11' C11 . . . 65.1(11) ? Ru13' Ru11' C12 . . . 79.0(7) ? C112 Ru11' O112 . . . 21.3(8) ? C112 Ru11' C131 . . . 107.7(8) ? C112 Ru11' C11 . . . 142.2(9) ? C112 Ru11' C12 . . . 108.4(7) ? O112 Ru11' C131 . . . 94.6(7) ? O112 Ru11' C11 . . . 155.8(9) ? O112 Ru11' C12 . . . 121.3(6) ? C131 Ru11' C11 . . . 108.7(9) ? C131 Ru11' C12 . . . 143.6(9) ? C11 Ru11' C12 . . . 34.9(7) ? Ru11 Ru12' Ru12 . . . 100.4(5) ? Ru11 Ru12' Ru13 . . . 57.63(18) ? Ru11 Ru12' Ru11' . . . 41.2(3) ? Ru11 Ru12' Ru13' . . . 55.8(3) ? Ru11 Ru12' C111 . . . 49.0(4) ? Ru11 Ru12' C122 . . . 136.7(9) ? Ru11 Ru12' C11 . . . 68.0(6) ? Ru11 Ru12' C12 . . . 84.9(10) ? Ru11 Ru12' C13 . . . 110.8(8) ? Ru12 Ru12' Ru13 . . . 57.7(2) ? Ru12 Ru12' Ru11' . . . 94.6(4) ? Ru12 Ru12' Ru13' . . . 44.6(3) ? Ru12 Ru12' C111 . . . 132.0(9) ? Ru12 Ru12' C122 . . . 62.6(6) ? Ru12 Ru12' C11 . . . 78.4(7) ? Ru12 Ru12' C12 . . . 112.2(10) ? Ru12 Ru12' C13 . . . 132.1(8) ? Ru13 Ru12' Ru11' . . . 36.8(3) ? Ru13 Ru12' Ru13' . . . 31.9(2) ? Ru13 Ru12' C111 . . . 106.6(5) ? Ru13 Ru12' C122 . . . 120.3(6) ? Ru13 Ru12' C11 . . . 30.4(6) ? Ru13 Ru12' C12 . . . 71.3(7) ? Ru13 Ru12' C13 . . . 111.0(6) ? Ru11' Ru12' Ru13' . . . 60.5(4) ? Ru11' Ru12' C111 . . . 82.5(6) ? Ru11' Ru12' C122 . . . 157.1(7) ? Ru11' Ru12' C11 . . . 28.6(6) ? Ru11' Ru12' C12 . . . 49.3(8) ? Ru11' Ru12' C13 . . . 86.6(7) ? Ru13' Ru12' C111 . . . 96.4(6) ? Ru13' Ru12' C122 . . . 98.7(8) ? Ru13' Ru12' C11 . . . 62.3(7) ? Ru13' Ru12' C12 . . . 102.9(8) ? Ru13' Ru12' C13 . . . 142.9(7) ? C111 Ru12' C122 . . . 111.3(8) ? C111 Ru12' C11 . . . 110.8(8) ? C111 Ru12' C12 . . . 101.8(13) ? C111 Ru12' C13 . . . 95.7(9) ? C122 Ru12' C11 . . . 135.3(9) ? C122 Ru12' C12 . . . 137.8(13) ? C122 Ru12' C13 . . . 109.1(9) ? C11 Ru12' C12 . . . 41.1(9) ? C11 Ru12' C13 . . . 80.6(9) ? C12 Ru12' C13 . . . 40.1(9) ? Ru11 Ru13' Ru12 . . . 78.8(3) ? Ru11 Ru13' Ru13 . . . 85.3(5) ? Ru11 Ru13' Ru11' . . . 40.4(3) ? Ru11 Ru13' Ru12' . . . 45.4(3) ? Ru11 Ru13' C113 . . . 46.9(6) ? Ru11 Ru13' C123 . . . 123.2(6) ? Ru11 Ru13' C133 . . . 121.3(9) ? Ru11 Ru13' O133 . . . 126.8(6) ? Ru11 Ru13' C11 . . . 53.8(4) ? Ru12 Ru13' Ru13 . . . 96.8(5) ? Ru12 Ru13' Ru11' . . . 84.9(5) ? Ru12 Ru13' Ru12' . . . 33.4(3) ? Ru12 Ru13' C113 . . . 117.5(5) ? Ru12 Ru13' C123 . . . 57.9(8) ? Ru12 Ru13' C133 . . . 146.1(8) ? Ru12 Ru13' O133 . . . 154.3(7) ? Ru12 Ru13' C11 . . . 57.6(5) ? Ru13 Ru13' Ru11' . . . 45.0(4) ? Ru13 Ru13' Ru12' . . . 91.0(5) ? Ru13 Ru13' C113 . . . 105.2(7) ? Ru13 Ru13' C123 . . . 130.8(9) ? Ru13 Ru13' C133 . . . 61.6(8) ? Ru13 Ru13' O133 . . . 84.5(5) ? Ru13 Ru13' C11 . . . 48.4(4) ? Ru11' Ru13' Ru12' . . . 59.6(4) ? Ru11' Ru13' C113 . . . 72.9(7) ? Ru11' Ru13' C123 . . . 142.7(9) ? Ru11' Ru13' C133 . . . 94.6(9) ? Ru11' Ru13' O133 . . . 112.7(6) ? Ru11' Ru13' C11 . . . 30.1(5) ? Ru12' Ru13' C113 . . . 87.8(6) ? Ru12' Ru13' C123 . . . 86.1(7) ? Ru12' Ru13' C133 . . . 152.2(10) ? Ru12' Ru13' O133 . . . 171.6(7) ? Ru12' Ru13' C11 . . . 42.6(4) ? C113 Ru13' C123 . . . 123.7(9) ? C113 Ru13' C133 . . . 94.3(8) ? C113 Ru13' O133 . . . 86.4(6) ? C113 Ru13' C11 . . . 97.8(8) ? C123 Ru13' C133 . . . 114.9(11) ? C123 Ru13' O133 . . . 102.2(9) ? C123 Ru13' C11 . . . 113.8(9) ? C133 Ru13' O133 . . . 23.0(9) ? C133 Ru13' C11 . . . 109.8(10) ? O133 Ru13' C11 . . . 132.3(7) ? Ru21 Ru21' Ru22 . . . 60.1(2) ? Ru21 Ru21' Ru23 . . . 102.1(4) ? Ru21 Ru21' Ru22' . . . 43.5(2) ? Ru21 Ru21' Ru23' . . . 57.9(3) ? Ru21 Ru21' C212 . . . 69.4(10) ? Ru21 Ru21' O212 . . . 91.3(5) ? Ru21 Ru21' C231 . . . 136.6(7) ? Ru21 Ru21' C21 . . . 90.4(7) ? Ru21 Ru21' C22 . . . 69.3(5) ? Ru22 Ru21' Ru23 . . . 60.3(2) ? Ru22 Ru21' Ru22' . . . 30.07(14) ? Ru22 Ru21' Ru23' . . . 38.22(15) ? Ru22 Ru21' C212 . . . 129.2(10) ? Ru22 Ru21' O212 . . . 150.6(5) ? Ru22 Ru21' C231 . . . 113.4(6) ? Ru22 Ru21' C21 . . . 35.2(7) ? Ru22 Ru21' C22 . . . 44.6(6) ? Ru23 Ru21' Ru22' . . . 90.2(3) ? Ru23 Ru21' Ru23' . . . 44.2(2) ? Ru23 Ru21' C212 . . . 141.1(9) ? Ru23 Ru21' O212 . . . 140.1(5) ? Ru23 Ru21' C231 . . . 53.3(6) ? Ru23 Ru21' C21 . . . 64.1(7) ? Ru23 Ru21' C22 . . . 97.5(5) ? Ru22' Ru21' Ru23' . . . 59.0(2) ? Ru22' Ru21' C212 . . . 104.8(9) ? Ru22' Ru21' O212 . . . 123.2(5) ? Ru22' Ru21' C231 . . . 143.5(7) ? Ru22' Ru21' C21 . . . 48.5(6) ? Ru22' Ru21' C22 . . . 29.0(6) ? Ru23' Ru21' C212 . . . 115.1(11) ? Ru23' Ru21' O212 . . . 132.9(6) ? Ru23' Ru21' C231 . . . 90.1(7) ? Ru23' Ru21' C21 . . . 68.1(8) ? Ru23' Ru21' C22 . . . 82.0(6) ? C212 Ru21' O212 . . . 22.0(11) ? C212 Ru21' C231 . . . 106.0(9) ? C212 Ru21' C21 . . . 149.1(10) ? C212 Ru21' C22 . . . 113.1(8) ? O212 Ru21' C231 . . . 91.5(7) ? O212 Ru21' C21 . . . 154.2(10) ? O212 Ru21' C22 . . . 122.4(7) ? C231 Ru21' C21 . . . 104.7(8) ? C231 Ru21' C22 . . . 139.8(5) ? C21 Ru21' C22 . . . 36.1(7) ? Ru21 Ru22' Ru22 . . . 100.9(3) ? Ru21 Ru22' Ru21' . . . 34.17(16) ? Ru21 Ru22' Ru23' . . . 57.6(2) ? Ru21 Ru22' C211 . . . 50.9(5) ? Ru21 Ru22' C222 . . . 144.5(7) ? Ru21 Ru22' C21 . . . 64.5(4) ? Ru21 Ru22' C22 . . . 82.2(8) ? Ru21 Ru22' C23 . . . 105.3(6) ? Ru21 Ru22' O23 . . . 114.3(5) ? Ru22 Ru22' Ru21' . . . 88.6(3) ? Ru22 Ru22' Ru23' . . . 45.28(19) ? Ru22 Ru22' C211 . . . 142.9(6) ? Ru22 Ru22' C222 . . . 65.4(7) ? Ru22 Ru22' C21 . . . 69.0(6) ? Ru22 Ru22' C22 . . . 97.5(7) ? Ru22 Ru22' C23 . . . 117.8(4) ? Ru22 Ru22' O23 . . . 136.7(4) ? Ru21' Ru22' Ru23' . . . 60.8(2) ? Ru21' Ru22' C211 . . . 78.1(6) ? Ru21' Ru22' C222 . . . 153.8(7) ? Ru21' Ru22' C21 . . . 31.3(4) ? Ru21' Ru22' C22 . . . 52.0(8) ? Ru21' Ru22' C23 . . . 83.6(6) ? Ru21' Ru22' O23 . . . 106.4(5) ? Ru23' Ru22' C211 . . . 99.0(6) ? Ru23' Ru22' C222 . . . 96.5(8) ? Ru23' Ru22' C21 . . . 63.9(5) ? Ru23' Ru22' C22 . . . 102.2(8) ? Ru23' Ru22' C23 . . . 137.4(5) ? Ru23' Ru22' O23 . . . 166.7(5) ? C211 Ru22' C222 . . . 121.0(8) ? C211 Ru22' C21 . . . 108.3(8) ? C211 Ru22' C22 . . . 100.9(10) ? C211 Ru22' C23 . . . 95.1(7) ? C211 Ru22' O23 . . . 80.4(6) ? C222 Ru22' C21 . . . 129.5(7) ? C222 Ru22' C22 . . . 130.4(9) ? C222 Ru22' C23 . . . 110.0(8) ? C222 Ru22' O23 . . . 95.1(9) ? C21 Ru22' C22 . . . 38.5(9) ? C21 Ru22' C23 . . . 73.6(7) ? C21 Ru22' O23 . . . 103.5(7) ? C22 Ru22' C23 . . . 35.4(9) ? C22 Ru22' O23 . . . 65.1(8) ? C23 Ru22' O23 . . . 30.5(5) ? Ru21 Ru23' Ru22 . . . 77.6(2) ? Ru21 Ru23' Ru23 . . . 79.1(3) ? Ru21 Ru23' Ru21' . . . 34.82(15) ? Ru21 Ru23' Ru22' . . . 44.23(16) ? Ru21 Ru23' C213 . . . 47.5(6) ? Ru21 Ru23' C223 . . . 132.2(8) ? Ru21 Ru23' O223 . . . 147.4(5) ? Ru21 Ru23' C233 . . . 115.9(9) ? Ru21 Ru23' C21 . . . 51.3(3) ? Ru22 Ru23' Ru23 . . . 89.8(2) ? Ru22 Ru23' Ru21' . . . 81.1(3) ? Ru22 Ru23' Ru22' . . . 34.66(15) ? Ru22 Ru23' C213 . . . 120.7(6) ? Ru22 Ru23' C223 . . . 61.4(8) ? Ru22 Ru23' O223 . . . 84.1(5) ? Ru22 Ru23' C233 . . . 134.4(6) ? Ru22 Ru23' C21 . . . 53.2(4) ? Ru23 Ru23' Ru21' . . . 44.26(19) ? Ru23 Ru23' Ru22' . . . 91.2(3) ? Ru23 Ru23' C213 . . . 98.3(7) ? Ru23 Ru23' C223 . . . 121.3(7) ? Ru23 Ru23' O223 . . . 128.0(4) ? Ru23 Ru23' C233 . . . 54.5(9) ? Ru23 Ru23' C21 . . . 45.0(4) ? Ru21' Ru23' Ru22' . . . 60.2(2) ? Ru21' Ru23' C213 . . . 66.7(7) ? Ru21' Ru23' C223 . . . 141.2(9) ? Ru21' Ru23' O223 . . . 163.1(4) ? Ru21' Ru23' C233 . . . 88.4(10) ? Ru21' Ru23' C21 . . . 31.2(4) ? Ru22' Ru23' C213 . . . 86.3(6) ? Ru22' Ru23' C223 . . . 89.7(8) ? Ru22' Ru23' O223 . . . 110.2(5) ? Ru22' Ru23' C233 . . . 145.5(10) ? Ru22' Ru23' C21 . . . 46.3(4) ? C213 Ru23' C223 . . . 140.3(9) ? C213 Ru23' O223 . . . 128.8(8) ? C213 Ru23' C233 . . . 94.4(8) ? C213 Ru23' C21 . . . 94.9(7) ? C223 Ru23' O223 . . . 22.8(9) ? C223 Ru23' C233 . . . 110.3(11) ? C223 Ru23' C21 . . . 110.4(9) ? O223 Ru23' C233 . . . 96.2(10) ? O223 Ru23' C21 . . . 132.0(5) ? C233 Ru23' C21 . . . 99.5(10) ? Ru31 Ru31' Ru33 . . . 88.7(2) ? Ru31 Ru31' Ru32' . . . 44.2(2) ? Ru31 Ru31' Ru33' . . . 53.7(2) ? Ru31 Ru31' C312 . . . 64.2(8) ? Ru31 Ru31' O312 . . . 88.5(7) ? Ru31 Ru31' C331 . . . 129.2(5) ? Ru31 Ru31' C31 . . . 77.2(7) ? Ru31 Ru31' C32 . . . 60.6(6) ? Ru33 Ru31' Ru32' . . . 81.7(3) ? Ru33 Ru31' Ru33' . . . 35.1(2) ? Ru33 Ru31' C312 . . . 135.7(6) ? Ru33 Ru31' O312 . . . 146.4(5) ? Ru33 Ru31' C331 . . . 54.8(7) ? Ru33 Ru31' C31 . . . 58.9(6) ? Ru33 Ru31' C32 . . . 87.9(6) ? Ru32' Ru31' Ru33' . . . 58.9(2) ? Ru32' Ru31' C312 . . . 98.4(10) ? Ru32' Ru31' O312 . . . 117.8(7) ? Ru32' Ru31' C331 . . . 136.2(7) ? Ru32' Ru31' C31 . . . 37.5(8) ? Ru32' Ru31' C32 . . . 17.8(5) ? Ru33' Ru31' C312 . . . 108.6(6) ? Ru33' Ru31' O312 . . . 130.4(5) ? Ru33' Ru31' C331 . . . 83.8(6) ? Ru33' Ru31' C31 . . . 57.8(4) ? Ru33' Ru31' C32 . . . 72.6(4) ? C312 Ru31' O312 . . . 24.5(9) ? C312 Ru31' C331 . . . 115.9(11) ? C312 Ru31' C31 . . . 135.8(13) ? C312 Ru31' C32 . . . 105.6(12) ? O312 Ru31' C331 . . . 103.4(9) ? O312 Ru31' C31 . . . 151.5(10) ? O312 Ru31' C32 . . . 119.3(9) ? C331 Ru31' C31 . . . 104.7(11) ? C331 Ru31' C32 . . . 137.0(10) ? C31 Ru31' C32 . . . 32.3(10) ? Ru31 Ru32' Ru32 . . . 98.4(3) ? Ru31 Ru32' Ru33 . . . 58.3(2) ? Ru31 Ru32' Ru31' . . . 42.1(2) ? Ru31 Ru32' Ru33' . . . 54.2(2) ? Ru31 Ru32' C311 . . . 48.9(5) ? Ru31 Ru32' C322 . . . 129.4(5) ? Ru31 Ru32' C31 . . . 72.6(6) ? Ru31 Ru32' C32 . . . 92.2(12) ? Ru31 Ru32' C33 . . . 118.1(6) ? Ru31 Ru32' H33a . . '2 666' 124.7(4) ? Ru32 Ru32' Ru33 . . . 59.0(3) ? Ru32 Ru32' Ru31' . . . 98.3(4) ? Ru32 Ru32' Ru33' . . . 45.1(2) ? Ru32 Ru32' C311 . . . 126.8(5) ? Ru32 Ru32' C322 . . . 57.3(7) ? Ru32 Ru32' C31 . . . 76.5(7) ? Ru32 Ru32' C32 . . . 113.0(18) ? Ru32 Ru32' C33 . . . 134.8(8) ? Ru32 Ru32' H33a . . '2 666' 136.7(4) ? Ru33 Ru32' Ru31' . . . 39.3(2) ? Ru33 Ru32' Ru33' . . . 29.81(18) ? Ru33 Ru32' C311 . . . 107.2(5) ? Ru33 Ru32' C322 . . . 116.3(7) ? Ru33 Ru32' C31 . . . 28.6(4) ? Ru33 Ru32' C32 . . . 72.8(13) ? Ru33 Ru32' C33 . . . 117.8(8) ? Ru33 Ru32' H33a . . '2 666' 146.0(3) ? Ru31' Ru32' Ru33' . . . 60.2(2) ? Ru31' Ru32' C311 . . . 82.3(6) ? Ru31' Ru32' C322 . . . 155.0(7) ? Ru31' Ru32' C31 . . . 34.7(6) ? Ru31' Ru32' C32 . . . 53.3(11) ? Ru31' Ru32' C33 . . . 92.7(6) ? Ru31' Ru32' H33a . . '2 666' 116.0(3) ? Ru33' Ru32' C311 . . . 95.7(5) ? Ru33' Ru32' C322 . . . 95.5(6) ? Ru33' Ru32' C31 . . . 58.4(5) ? Ru33' Ru32' C32 . . . 102.6(14) ? Ru33' Ru32' C33 . . . 147.6(8) ? Ru33' Ru32' H33a . . '2 666' 175.7(4) ? C311 Ru32' C322 . . . 107.4(9) ? C311 Ru32' C31 . . . 116.9(8) ? C311 Ru32' C32 . . . 109.3(17) ? C311 Ru32' C33 . . . 98.0(8) ? C311 Ru32' H33a . . '2 666' 85.4(5) ? C322 Ru32' C31 . . . 129.3(10) ? C322 Ru32' C32 . . . 136.8(14) ? C322 Ru32' C33 . . . 108.1(7) ? C322 Ru32' H33a . . '2 666' 88.1(6) ? C31 Ru32' C32 . . . 44.7(14) ? C31 Ru32' C33 . . . 89.2(8) ? C31 Ru32' H33a . . '2 666' 117.5(5) ? C32 Ru32' C33 . . . 45.1(14) ? C32 Ru32' H33a . . '2 666' 73.2(13) ? C33 Ru32' H33a . . '2 666' 28.2(7) ? Ru31 Ru33' Ru32 . . . 80.9(3) ? Ru31 Ru33' Ru33 . . . 89.9(3) ? Ru31 Ru33' Ru31' . . . 42.3(2) ? Ru31 Ru33' Ru32' . . . 44.8(2) ? Ru31 Ru33' C313 . . . 46.2(4) ? Ru31 Ru33' C323 . . . 124.4(8) ? Ru31 Ru33' C333 . . . 124.5(7) ? Ru31 Ru33' C31 . . . 57.5(5) ? Ru32 Ru33' Ru33 . . . 101.5(3) ? Ru32 Ru33' Ru31' . . . 91.8(2) ? Ru32 Ru33' Ru32' . . . 36.7(2) ? Ru32 Ru33' C313 . . . 118.1(6) ? Ru32 Ru33' C323 . . . 57.5(5) ? Ru32 Ru33' C333 . . . 147.7(9) ? Ru32 Ru33' C31 . . . 58.4(5) ? Ru33 Ru33' Ru31' . . . 47.7(2) ? Ru33 Ru33' Ru32' . . . 92.3(3) ? Ru33 Ru33' C313 . . . 106.9(5) ? Ru33 Ru33' C323 . . . 130.2(8) ? Ru33 Ru33' C333 . . . 63.1(7) ? Ru33 Ru33' C31 . . . 52.2(5) ? Ru31' Ru33' Ru32' . . . 61.0(3) ? Ru31' Ru33' C313 . . . 70.9(4) ? Ru31' Ru33' C323 . . . 149.3(6) ? Ru31' Ru33' C333 . . . 96.0(6) ? Ru31' Ru33' C31 . . . 36.9(5) ? Ru32' Ru33' C313 . . . 87.8(5) ? Ru32' Ru33' C323 . . . 90.6(7) ? Ru32' Ru33' C333 . . . 154.8(7) ? Ru32' Ru33' C31 . . . 40.2(5) ? C313 Ru33' C323 . . . 122.8(9) ? C313 Ru33' C333 . . . 94.1(9) ? C313 Ru33' C31 . . . 100.9(6) ? C323 Ru33' C333 . . . 109.0(10) ? C323 Ru33' C31 . . . 113.5(7) ? C333 Ru33' C31 . . . 115.2(8) ? Ru41 Ru41' Ru42 . . . 57.40(12) ? Ru41 Ru41' Ru43 . . . 96.5(2) ? Ru41 Ru41' Ru42' . . . 45.37(16) ? Ru41 Ru41' Ru43' . . . 55.96(18) ? Ru41 Ru41' C412 . . . 65.7(7) ? Ru41 Ru41' O412 . . . 89.8(6) ? Ru41 Ru41' C431 . . . 132.7(7) ? Ru41 Ru41' C41 . . . 86.4(9) ? Ru41 Ru41' C42 . . . 80.5(5) ? Ru42 Ru41' Ru43 . . . 57.38(10) ? Ru42 Ru41' Ru42' . . . 28.30(12) ? Ru42 Ru41' Ru43' . . . 37.46(11) ? Ru42 Ru41' C412 . . . 122.9(7) ? Ru42 Ru41' O412 . . . 146.8(6) ? Ru42 Ru41' C431 . . . 113.3(6) ? Ru42 Ru41' C41 . . . 32.8(8) ? Ru42 Ru41' C42 . . . 48.6(3) ? Ru43 Ru41' Ru42' . . . 85.67(17) ? Ru43 Ru41' Ru43' . . . 40.53(16) ? Ru43 Ru41' C412 . . . 138.5(8) ? Ru43 Ru41' O412 . . . 141.0(6) ? Ru43 Ru41' C431 . . . 56.0(6) ? Ru43 Ru41' C41 . . . 61.4(9) ? Ru43 Ru41' C42 . . . 91.7(5) ? Ru42' Ru41' Ru43' . . . 59.16(16) ? Ru42' Ru41' C412 . . . 102.7(8) ? Ru42' Ru41' O412 . . . 123.5(6) ? Ru42' Ru41' C431 . . . 141.6(6) ? Ru42' Ru41' C41 . . . 43.6(10) ? Ru42' Ru41' C42 . . . 36.9(4) ? Ru43' Ru41' C412 . . . 110.3(7) ? Ru43' Ru41' O412 . . . 129.6(5) ? Ru43' Ru41' C431 . . . 88.3(6) ? Ru43' Ru41' C41 . . . 64.6(7) ? Ru43' Ru41' C42 . . . 86.0(3) ? C412 Ru41' O412 . . . 24.1(8) ? C412 Ru41' C431 . . . 107.9(10) ? C412 Ru41' C41 . . . 145.1(13) ? C412 Ru41' C42 . . . 119.4(10) ? O412 Ru41' C431 . . . 92.2(9) ? O412 Ru41' C41 . . . 157.6(11) ? O412 Ru41' C42 . . . 127.3(7) ? C431 Ru41' C41 . . . 106.5(12) ? C431 Ru41' C42 . . . 131.4(9) ? C41 Ru41' C42 . . . 30.4(10) ? Ru41 Ru42' Ru42 . . . 101.1(3) ? Ru41 Ru42' Ru43 . . . 56.67(15) ? Ru41 Ru42' Ru41' . . . 37.10(15) ? Ru41 Ru42' Ru43' . . . 55.61(16) ? Ru41 Ru42' C411 . . . 50.8(6) ? Ru41 Ru42' C422 . . . 141.1(6) ? Ru41 Ru42' C41 . . . 68.2(7) ? Ru41 Ru42' C42 . . . 83.4(5) ? Ru41 Ru42' C43 . . . 111.3(5) ? Ru41 Ru42' O43 . . . 117.2(5) ? Ru42 Ru42' Ru43 . . . 56.38(18) ? Ru42 Ru42' Ru41' . . . 93.6(3) ? Ru42 Ru42' Ru43' . . . 45.66(17) ? Ru42 Ru42' C411 . . . 137.9(6) ? Ru42 Ru42' C422 . . . 65.1(7) ? Ru42 Ru42' C41 . . . 73.6(6) ? Ru42 Ru42' C42 . . . 98.8(7) ? Ru42 Ru42' C43 . . . 126.0(8) ? Ru42 Ru42' O43 . . . 140.1(6) ? Ru43 Ru42' Ru41' . . . 37.27(14) ? Ru43 Ru42' Ru43' . . . 33.24(13) ? Ru43 Ru42' C411 . . . 107.4(6) ? Ru43 Ru42' C422 . . . 121.5(7) ? Ru43 Ru42' C41 . . . 29.4(6) ? Ru43 Ru42' C42 . . . 62.5(6) ? Ru43 Ru42' C43 . . . 109.2(7) ? Ru43 Ru42' O43 . . . 138.5(6) ? Ru41' Ru42' Ru43' . . . 60.45(16) ? Ru41' Ru42' C411 . . . 79.7(5) ? Ru41' Ru42' C422 . . . 158.7(7) ? Ru41' Ru42' C41 . . . 32.9(7) ? Ru41' Ru42' C42 . . . 48.2(5) ? Ru41' Ru42' C43 . . . 88.0(5) ? Ru41' Ru42' O43 . . . 109.8(4) ? Ru43' Ru42' C411 . . . 97.9(6) ? Ru43' Ru42' C422 . . . 100.5(6) ? Ru43' Ru42' C41 . . . 62.6(6) ? Ru43' Ru42' C42 . . . 95.7(6) ? Ru43' Ru42' C43 . . . 142.5(7) ? Ru43' Ru42' O43 . . . 170.3(4) ? C411 Ru42' C422 . . . 114.4(9) ? C411 Ru42' C41 . . . 112.2(8) ? C411 Ru42' C42 . . . 106.6(7) ? C411 Ru42' C43 . . . 95.5(9) ? C411 Ru42' O43 . . . 79.5(8) ? C422 Ru42' C41 . . . 132.2(10) ? C422 Ru42' C42 . . . 132.9(9) ? C422 Ru42' C43 . . . 105.5(7) ? C422 Ru42' O43 . . . 89.1(7) ? C41 Ru42' C42 . . . 33.2(8) ? C41 Ru42' C43 . . . 79.8(9) ? C41 Ru42' O43 . . . 109.5(8) ? C42 Ru42' C43 . . . 46.8(8) ? C42 Ru42' O43 . . . 76.3(8) ? C43 Ru42' O43 . . . 30.1(9) ? Ru41 Ru43' Ru42 . . . 79.19(18) ? Ru41 Ru43' Ru43 . . . 83.40(16) ? Ru41 Ru43' Ru41' . . . 37.38(15) ? Ru41 Ru43' Ru42' . . . 45.50(13) ? Ru41 Ru43' C413 . . . 49.4(7) ? Ru41 Ru43' C423 . . . 128.6(9) ? Ru41 Ru43' C433 . . . 123.3(5) ? Ru41 Ru43' C41 . . . 54.4(6) ? Ru42 Ru43' Ru43 . . . 93.0(2) ? Ru42 Ru43' Ru41' . . . 84.64(18) ? Ru42 Ru43' Ru42' . . . 33.79(14) ? Ru42 Ru43' C413 . . . 120.7(8) ? Ru42 Ru43' C423 . . . 59.6(8) ? Ru42 Ru43' C433 . . . 136.7(8) ? Ru42 Ru43' C41 . . . 54.6(4) ? Ru43 Ru43' Ru41' . . . 46.03(17) ? Ru43 Ru43' Ru42' . . . 90.5(2) ? Ru43 Ru43' C413 . . . 106.1(5) ? Ru43 Ru43' C423 . . . 124.8(10) ? Ru43 Ru43' C433 . . . 58.6(6) ? Ru43 Ru43' C41 . . . 47.0(6) ? Ru41' Ru43' Ru42' . . . 60.39(16) ? Ru41' Ru43' C413 . . . 72.0(6) ? Ru41' Ru43' C423 . . . 143.9(8) ? Ru41' Ru43' C433 . . . 94.1(5) ? Ru41' Ru43' C41 . . . 33.6(4) ? Ru42' Ru43' C413 . . . 89.3(8) ? Ru42' Ru43' C423 . . . 88.2(8) ? Ru42' Ru43' C433 . . . 149.1(6) ? Ru42' Ru43' C41 . . . 43.6(6) ? C413 Ru43' C423 . . . 129.1(11) ? C413 Ru43' C433 . . . 99.6(10) ? C413 Ru43' C41 . . . 101.2(8) ? C423 Ru43' C433 . . . 108.0(10) ? C423 Ru43' C41 . . . 111.2(9) ? C433 Ru43' C41 . . . 105.5(8) ? Ru11 C111 Ru12' . . . 51.6(5) ? Ru11 C111 O111 . . . 179(2) ? Ru12' C111 O111 . . . 128.9(17) ? Ru11 C112 Ru11' . . . 58.6(7) ? Ru11 C112 O112 . . . 179(2) ? Ru11' C112 O112 . . . 122.3(16) ? Ru11' O112 C112 . . . 36.4(11) ? Ru11 C113 Ru13' . . . 63.3(6) ? Ru11 C113 O113 . . . 177.2(19) ? Ru13' C113 O113 . . . 115.8(17) ? Ru12 C121 O121 . . . 175(3) ? Ru12 C122 Ru12' . . . 46.2(5) ? Ru12 C122 O122 . . . 174(2) ? Ru12' C122 O122 . . . 139.6(17) ? Ru12 C123 Ru13' . . . 61.3(9) ? Ru12 C123 O123 . . . 175.8(17) ? Ru13' C123 O123 . . . 117.4(17) ? Ru13 C131 Ru11' . . . 56.5(5) ? Ru13 C131 O131 . . . 177.3(17) ? Ru11' C131 O131 . . . 125.0(17) ? Ru13 C132 O132 . . . 179(2) ? Ru13 C133 Ru13' . . . 55.6(6) ? Ru13 C133 O133 . . . 172.8(14) ? Ru13' C133 O133 . . . 118.5(16) ? Ru13' O133 C133 . . . 38.6(9) ? Ru11 C11 Ru12 . . . 76.7(6) ? Ru11 C11 Ru13 . . . 85.4(7) ? Ru11 C11 Ru11' . . . 55.0(8) ? Ru11 C11 Ru12' . . . 57.5(5) ? Ru11 C11 Ru13' . . . 58.4(5) ? Ru11 C11 C12 . . . 72.6(10) ? Ru12 C11 Ru13 . . . 84.8(8) ? Ru12 C11 Ru11' . . . 127.0(14) ? Ru12 C11 Ru12' . . . 43.1(5) ? Ru12 C11 Ru13' . . . 48.7(5) ? Ru12 C11 C12 . . . 72.7(13) ? Ru13 C11 Ru11' . . . 72.0(8) ? Ru13 C11 Ru12' . . . 118.5(12) ? Ru13 C11 Ru13' . . . 43.4(5) ? Ru13 C11 C12 . . . 151.4(18) ? Ru11' C11 Ru12' . . . 110.1(10) ? Ru11' C11 Ru13' . . . 84.8(11) ? Ru11' C11 C12 . . . 107.6(14) ? Ru12' C11 Ru13' . . . 75.1(8) ? Ru12' C11 C12 . . . 33.6(11) ? Ru13' C11 C12 . . . 108.2(15) ? Ru11 C12 Ru12 . . . 76.7(7) ? Ru11 C12 Ru11' . . . 48.6(5) ? Ru11 C12 Ru12' . . . 64.9(10) ? Ru11 C12 C11 . . . 72.6(10) ? Ru11 C12 C13 . . . 135.3(11) ? Ru12 C12 Ru11' . . . 95.3(7) ? Ru12 C12 Ru12' . . . 40.3(8) ? Ru12 C12 C11 . . . 72.8(13) ? Ru12 C12 C13 . . . 131.6(14) ? Ru11' C12 Ru12' . . . 108.2(12) ? Ru11' C12 C11 . . . 37.5(9) ? Ru11' C12 C13 . . . 132.8(17) ? Ru12' C12 C11 . . . 105.3(18) ? Ru12' C12 C13 . . . 111.6(14) ? C11 C12 C13 . . . 141(2) ? Ru12' C13 C12 . . . 28.3(10) ? Ru12' C13 O13 . . . 101(2) ? Ru12' C13 H13a . . . 136.6(13) ? Ru12' C13 H13b . . . 89.1(17) ? C12 C13 O13 . . . 114(2) ? C12 C13 H13a . . . 111.2(14) ? C12 C13 H13b . . . 110(2) ? O13 C13 H13a . . . 117(3) ? O13 C13 H13b . . . 101(2) ? H13a C13 H13b . . . 102.5(19) ? Ru21 C211 Ru22' . . . 52.8(4) ? Ru21 C211 O211 . . . 175.3(18) ? Ru22' C211 O211 . . . 131.9(17) ? Ru21 C212 Ru21' . . . 53.9(7) ? Ru21 C212 O212 . . . 176(2) ? Ru21' C212 O212 . . . 125.3(19) ? Ru21' O212 C212 . . . 32.7(10) ? Ru21 C213 Ru23' . . . 65.6(5) ? Ru21 C213 O213 . . . 172(2) ? Ru23' C213 O213 . . . 111.4(18) ? Ru22 C221 O221 . . . 175(3) ? Ru22 C222 Ru22' . . . 47.8(5) ? Ru22 C222 O222 . . . 178(2) ? Ru22' C222 O222 . . . 134(2) ? Ru22 C223 Ru23' . . . 63.8(10) ? Ru22 C223 O223 . . . 175(2) ? Ru23' C223 O223 . . . 118.2(17) ? Ru23' O223 C223 . . . 39.0(13) ? Ru23 C231 Ru21' . . . 55.5(5) ? Ru23 C231 O231 . . . 175.3(14) ? Ru21' C231 O231 . . . 128.4(17) ? Ru23 C232 O232 . . . 173(2) ? Ru23 C233 Ru23' . . . 59.8(8) ? Ru23 C233 O233 . . . 168(2) ? Ru23' C233 O233 . . . 118(2) ? Ru21 C21 Ru22 . . . 78.9(5) ? Ru21 C21 Ru23 . . . 86.3(6) ? Ru21 C21 Ru21' . . . 47.2(4) ? Ru21 C21 Ru22' . . . 54.3(3) ? Ru21 C21 Ru23' . . . 58.2(4) ? Ru21 C21 C22 . . . 74.3(8) ? Ru22 C21 Ru23 . . . 87.5(8) ? Ru22 C21 Ru21' . . . 121.6(9) ? Ru22 C21 Ru22' . . . 43.8(4) ? Ru22 C21 Ru23' . . . 47.8(4) ? Ru22 C21 C22 . . . 75.3(13) ? Ru23 C21 Ru21' . . . 70.7(7) ? Ru23 C21 Ru22' . . . 117.6(9) ? Ru23 C21 Ru23' . . . 47.8(4) ? Ru23 C21 C22 . . . 156.1(14) ? Ru21' C21 Ru22' . . . 100.3(7) ? Ru21' C21 Ru23' . . . 80.8(7) ? Ru21' C21 C22 . . . 104.0(12) ? Ru22' C21 Ru23' . . . 69.9(5) ? Ru22' C21 C22 . . . 39.1(11) ? Ru23' C21 C22 . . . 108.8(13) ? Ru21 C22 Ru22 . . . 76.1(6) ? Ru21 C22 Ru21' . . . 42.1(3) ? Ru21 C22 Ru22' . . . 60.5(6) ? Ru21 C22 C21 . . . 70.1(8) ? Ru21 C22 C23 . . . 135.5(9) ? Ru22 C22 Ru21' . . . 90.9(7) ? Ru22 C22 Ru22' . . . 45.0(7) ? Ru22 C22 C21 . . . 68.8(12) ? Ru22 C22 C23 . . . 132.8(15) ? Ru21' C22 Ru22' . . . 99.0(9) ? Ru21' C22 C21 . . . 39.9(8) ? Ru21' C22 C23 . . . 136.2(16) ? Ru22' C22 C21 . . . 102.5(16) ? Ru22' C22 C23 . . . 112.2(15) ? C21 C22 C23 . . . 144.2(18) ? Ru22' C23 C22 . . . 32.4(10) ? Ru22' C23 O23 . . . 85.6(13) ? Ru22' C23 H23a . . '2 665' 112.0(15) ? Ru22' C23 H23b . . '2 665' 131.7(13) ? C22 C23 O23 . . . 116.5(17) ? C22 C23 H23a . . '2 665' 105.7(13) ? C22 C23 H23b . . '2 665' 107.7(17) ? O23 C23 H23a . . '2 665' 112.3(17) ? O23 C23 H23b . . '2 665' 109.9(16) ? H23a C23 H23b '2 665' . '2 665' 103.9(18) ? Ru22' O23 C23 . . . 63.8(11) ? Ru31 C311 Ru32' . . . 50.7(6) ? Ru31 C311 O311 . . . 178.9(15) ? Ru32' C311 O311 . . . 129.4(15) ? Ru31 C312 Ru31' . . . 63.5(7) ? Ru31 C312 O312 . . . 174.0(19) ? Ru31' C312 O312 . . . 117(2) ? Ru31' O312 C312 . . . 38.7(16) ? Ru31 C313 Ru33' . . . 60.1(6) ? Ru31 C313 O313 . . . 175.0(16) ? Ru33' C313 O313 . . . 115.8(16) ? Ru32 C321 O321 . . . 175(2) ? Ru32 C322 Ru32' . . . 47.2(5) ? Ru32 C322 O322 . . . 175.6(19) ? Ru32' C322 O322 . . . 137(2) ? Ru32 C323 Ru33' . . . 59.4(5) ? Ru32 C323 O323 . . . 173(2) ? Ru33' C323 O323 . . . 125.1(17) ? Ru33 C331 Ru31' . . . 62.1(7) ? Ru33 C331 O331 . . . 173(3) ? Ru31' C331 O331 . . . 125(2) ? Ru33 C332 O332 . . . 173.1(16) ? Ru33 C333 Ru33' . . . 51.8(5) ? Ru33 C333 O333 . . . 175(3) ? Ru33' C333 O333 . . . 124(2) ? Ru31 C31 Ru32 . . . 78.0(5) ? Ru31 C31 Ru33 . . . 84.5(5) ? Ru31 C31 Ru31' . . . 55.6(6) ? Ru31 C31 Ru32' . . . 57.2(6) ? Ru31 C31 Ru33' . . . 58.8(4) ? Ru31 C31 C32 . . . 71.3(12) ? Ru32 C31 Ru33 . . . 87.3(5) ? Ru32 C31 Ru31' . . . 129.6(8) ? Ru32 C31 Ru32' . . . 49.0(5) ? Ru32 C31 Ru33' . . . 51.4(3) ? Ru32 C31 C32 . . . 73.9(11) ? Ru33 C31 Ru31' . . . 71.2(7) ? Ru33 C31 Ru32' . . . 124.1(7) ? Ru33 C31 Ru33' . . . 42.8(3) ? Ru33 C31 C32 . . . 151.8(13) ? Ru31' C31 Ru32' . . . 107.8(11) ? Ru31' C31 Ru33' . . . 85.3(6) ? Ru31' C31 C32 . . . 104.6(16) ? Ru32' C31 Ru33' . . . 81.4(6) ? Ru32' C31 C32 . . . 28.9(9) ? Ru33' C31 C32 . . . 109.9(12) ? Ru31 C32 Ru32 . . . 77.9(5) ? Ru31 C32 Ru31' . . . 48.5(4) ? Ru31 C32 Ru32' . . . 63.4(11) ? Ru31 C32 C31 . . . 74.1(9) ? Ru31 C32 C33 . . . 132.7(18) ? Ru32 C32 Ru31' . . . 98.7(6) ? Ru32 C32 Ru32' . . . 44.5(12) ? Ru32 C32 C31 . . . 70.7(10) ? Ru32 C32 C33 . . . 132.5(12) ? Ru31' C32 Ru32' . . . 109.0(12) ? Ru31' C32 C31 . . . 43.0(10) ? Ru31' C32 C33 . . . 128.8(12) ? Ru32' C32 C31 . . . 106.4(15) ? Ru32' C32 C33 . . . 110(2) ? C31 C32 C33 . . . 142(2) ? Ru32' C33 C32 . . . 25.2(10) ? Ru32' C33 O33 . . . 122.8(12) ? Ru32' C33 H33a . . '2 666' 82.2(9) ? Ru32' C33 H33b . . '2 666' 117.5(14) ? C32 C33 O33 . . . 110.7(15) ? C32 C33 H33a . . '2 666' 107.2(14) ? C32 C33 H33b . . '2 666' 112(2) ? O33 C33 H33a . . '2 666' 108(2) ? O33 C33 H33b . . '2 666' 113.8(14) ? H33a C33 H33b '2 666' . '2 666' 104.4(17) ? Ru41 C411 Ru42' . . . 52.5(8) ? Ru41 C411 O411 . . . 172(3) ? Ru42' C411 O411 . . . 135(2) ? Ru41 C412 Ru41' . . . 56.3(6) ? Ru41 C412 O412 . . . 173(3) ? Ru41' C412 O412 . . . 117(2) ? Ru41' O412 C412 . . . 38.7(17) ? Ru41 C413 Ru43' . . . 64.1(7) ? Ru41 C413 O413 . . . 175(3) ? Ru43' C413 O413 . . . 119(2) ? Ru42 C421 O421 . . . 172(2) ? Ru42 C422 Ru42' . . . 45.9(4) ? Ru42 C422 O422 . . . 167.5(18) ? Ru42' C422 O422 . . . 146(2) ? Ru42 C423 Ru43' . . . 61.9(6) ? Ru42 C423 O423 . . . 172(2) ? Ru43' C423 O423 . . . 125(2) ? Ru43 C431 Ru41' . . . 57.6(7) ? Ru43 C431 O431 . . . 170(3) ? Ru41' C431 O431 . . . 132(2) ? Ru43 C432 O432 . . . 172.9(16) ? Ru43 C433 Ru43' . . . 58.4(6) ? Ru43 C433 O433 . . . 174.8(17) ? Ru43' C433 O433 . . . 123(2) ? Ru41 C41 Ru42 . . . 78.3(8) ? Ru41 C41 Ru43 . . . 84.8(9) ? Ru41 C41 Ru41' . . . 49.4(8) ? Ru41 C41 Ru42' . . . 56.4(7) ? Ru41 C41 Ru43' . . . 57.5(6) ? Ru41 C41 C42 . . . 89(2) ? Ru42 C41 Ru43 . . . 87.3(7) ? Ru42 C41 Ru41' . . . 123.9(14) ? Ru42 C41 Ru42' . . . 44.2(4) ? Ru42 C41 Ru43' . . . 49.7(4) ? Ru42 C41 C42 . . . 93.5(13) ? Ru43 C41 Ru41' . . . 71.4(9) ? Ru43 C41 Ru42' . . . 119.2(11) ? Ru43 C41 Ru43' . . . 45.4(5) ? Ru43 C41 C42 . . . 173(2) ? Ru41' C41 Ru42' . . . 103.4(15) ? Ru41' C41 Ru43' . . . 81.8(9) ? Ru41' C41 C42 . . . 102.8(18) ? Ru42' C41 Ru43' . . . 73.8(7) ? Ru42' C41 C42 . . . 58.2(14) ? Ru43' C41 C42 . . . 131.6(19) ? Ru41 C42 Ru42 . . . 68.3(4) ? Ru41 C42 Ru41' . . . 42.8(3) ? Ru41 C42 Ru42' . . . 53.9(5) ? Ru41 C42 C41 . . . 65.0(16) ? Ru41 C42 C43 . . . 115.5(13) ? Ru42 C42 Ru41' . . . 91.9(5) ? Ru42 C42 Ru42' . . . 38.7(3) ? Ru42 C42 C41 . . . 60.4(10) ? Ru42 C42 C43 . . . 109.8(8) ? Ru41' C42 Ru42' . . . 94.9(7) ? Ru41' C42 C41 . . . 46.7(12) ? Ru41' C42 C43 . . . 141.0(12) ? Ru42' C42 C41 . . . 88.6(14) ? Ru42' C42 C43 . . . 84.2(11) ? C41 C42 C43 . . . 169.9(13) ? Ru42' C43 C42 . . . 49.0(8) ? Ru42' C43 O43 . . . 88.0(14) ? Ru42' C43 H43a . . '2 666' 111.3(14) ? Ru42' C43 H43b . . '2 666' 140.7(15) ? C42 C43 O43 . . . 135(2) ? C42 C43 H43a . . '2 666' 103(2) ? C42 C43 H43b . . '2 666' 103.3(15) ? O43 C43 H43a . . '2 666' 105.2(18) ? O43 C43 H43b . . '2 666' 105(2) ? H43a C43 H43b '2 666' . '2 666' 101(2) ? Ru42' O43 C43 . . . 61.9(13) ? Ru32' H33a C33 '2 666' . '2 666' 69.6(8) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru11 O111 3.047(11) . . ? Ru11 O112 3.02(2) . . ? Ru11 O113 3.062(17) . . ? Ru11 C122 3.785(18) . . ? Ru11 C123 3.82(2) . . ? Ru11 C131 3.677(15) . . ? Ru11 C133 3.699(17) . . ? Ru11 C13 3.47(2) . . ? Ru11 O13 3.64(3) . . ? Ru12 C111 3.76(2) . . ? Ru12 C113 3.82(2) . . ? Ru12 O121 3.020(16) . . ? Ru12 O122 3.042(11) . . ? Ru12 O123 3.08(2) . . ? Ru12 C132 3.708(16) . . ? Ru12 C133 3.718(16) . . ? Ru12 C13 3.44(3) . . ? Ru12 H13b 3.4400(17) . . ? Ru13 Ru13 5.017(3) . '2 567' ? Ru13 Ru11' 4.535(14) . '2 567' ? Ru13 C112 3.502(18) . . ? Ru13 C113 3.38(2) . . ? Ru13 C121 3.48(2) . . ? Ru13 C123 3.40(2) . . ? Ru13 O131 3.046(16) . . ? Ru13 O132 3.060(14) . . ? Ru13 O133 3.05(2) . . ? Ru13 C12 3.140(13) . . ? Ru21 O211 3.009(13) . . ? Ru21 O212 3.03(2) . . ? Ru21 O213 3.082(15) . . ? Ru21 C222 3.79(2) . . ? Ru21 C223 3.88(3) . . ? Ru21 C231 3.624(19) . . ? Ru21 C233 3.81(3) . . ? Ru21 C23 3.487(18) . . ? Ru21 O23 3.915(16) . . ? Ru21 H23b 3.7568(16) . '2 665' ? Ru22 O122 3.990(14) . '2 666' ? Ru22 O133 4.04(2) . '1 554' ? Ru22 C211 3.828(18) . . ? Ru22 C213 3.863(17) . . ? Ru22 O221 3.030(13) . . ? Ru22 O222 3.103(18) . . ? Ru22 O223 3.09(2) . . ? Ru22 C232 3.65(2) . . ? Ru22 C233 3.77(3) . . ? Ru22 C23 3.45(2) . . ? Ru22 O23 3.981(17) . . ? Ru22 O323 4.025(15) . '1 465' ? Ru22 H23a 3.581(2) . '2 665' ? Ru23 Ru23 4.951(3) . '2 675' ? Ru23 Ru21' 4.608(6) . '2 675' ? Ru23 Ru22' 3.449(6) . . ? Ru23 C212 3.446(18) . . ? Ru23 C213 3.345(16) . . ? Ru23 C221 3.543(18) . . ? Ru23 C223 3.32(3) . . ? Ru23 O223 4.09(3) . . ? Ru23 O231 3.007(16) . . ? Ru23 O232 3.077(11) . . ? Ru23 O233 3.03(2) . . ? Ru23 C22 3.182(17) . . ? Ru31 O211 4.051(17) . '1 645' ? Ru31 O311 3.02(2) . . ? Ru31 O312 3.034(16) . . ? Ru31 O313 3.048(10) . . ? Ru31 C322 3.80(2) . . ? Ru31 C323 3.845(19) . . ? Ru31 C331 3.64(3) . . ? Ru31 C333 3.70(2) . . ? Ru31 C33 3.442(14) . . ? Ru31 O33 3.769(11) . . ? Ru31 H33a 3.6586(13) . '2 666' ? Ru32 Ru31' 3.504(7) . . ? Ru32 C311 3.79(2) . . ? Ru32 C313 3.885(19) . . ? Ru32 O321 3.02(2) . . ? Ru32 O322 3.027(18) . . ? Ru32 O323 3.069(10) . . ? Ru32 C332 3.72(3) . . ? Ru32 C333 3.72(2) . . ? Ru32 C33 3.427(14) . . ? Ru32 O422 3.939(12) . '2 666' ? Ru32 H33a 3.5578(14) . '2 666' ? Ru32 H33b 3.6666(11) . '2 666' ? Ru33 Ru31' 4.631(7) . '2 656' ? Ru33 C312 3.51(2) . . ? Ru33 C313 3.39(2) . . ? Ru33 C321 3.472(19) . . ? Ru33 C323 3.36(2) . . ? Ru33 O331 3.055(16) . . ? Ru33 O332 3.04(3) . . ? Ru33 O333 3.030(14) . . ? Ru33 C32 3.14(2) . . ? Ru41 O111 3.851(17) . . ? Ru41 O411 2.98(2) . . ? Ru41 O412 3.004(14) . . ? Ru41 O413 3.078(15) . . ? Ru41 C422 3.821(16) . . ? Ru41 C423 3.86(2) . . ? Ru41 C431 3.59(3) . . ? Ru41 C433 3.74(2) . . ? Ru41 C43 3.51(2) . . ? Ru41 O43 3.89(2) . . ? Ru42 C411 3.78(3) . . ? Ru42 C413 3.82(2) . . ? Ru42 O421 3.02(2) . . ? Ru42 O422 3.040(16) . . ? Ru42 O423 3.124(16) . . ? Ru42 C432 3.68(3) . . ? Ru42 C433 3.65(2) . . ? Ru42 C43 3.40(2) . . ? Ru42 O43 3.86(2) . . ? Ru42 H43a 3.5666(17) . '2 666' ? Ru43 Ru43 4.867(2) . '2 766' ? Ru43 Ru41' 4.438(6) . '2 766' ? Ru43 O313 4.072(12) . '2 756' ? Ru43 C412 3.52(3) . . ? Ru43 C413 3.38(3) . . ? Ru43 C421 3.500(17) . . ? Ru43 C423 3.348(17) . . ? Ru43 O431 3.044(10) . . ? Ru43 O432 3.06(2) . . ? Ru43 O433 2.97(2) . . ? Ru43 C42 2.962(16) . . ? Ru11' Ru11' 4.887(17) . '2 567' ? Ru11' C111 3.50(2) . . ? Ru11' C113 3.14(3) . . ? Ru11' O131 3.039(14) . . ? Ru11' C132 3.60(2) . . ? Ru11' C132 3.43(3) . '2 567' ? Ru11' O132 3.19(3) . '2 567' ? Ru11' C133 3.50(3) . . ? Ru11' C13 3.43(2) . . ? Ru11' O13 3.96(2) . . ? Ru11' O213 4.081(18) . '2 576' ? Ru11' H13a 3.633(11) . . ? Ru12' O111 3.336(17) . . ? Ru12' C112 3.61(2) . . ? Ru12' C113 3.65(2) . . ? Ru12' C121 3.11(2) . . ? Ru12' O122 2.997(18) . . ? Ru12' C123 3.31(3) . . ? Ru12' O13 2.74(4) . . ? Ru12' H13a 2.957(13) . . ? Ru12' H13b 2.416(11) . . ? Ru13' C111 3.96(2) . . ? Ru13' C112 3.79(3) . . ? Ru13' O113 3.136(19) . . ? Ru13' C121 3.35(2) . . ? Ru13' C122 3.698(16) . . ? Ru13' O123 2.72(3) . . ? Ru13' C131 3.43(2) . . ? Ru13' C132 3.22(2) . . ? Ru13' C12 3.22(2) . . ? Ru13' O433 4.07(3) . '2 667' ? Ru21' Ru21' 5.078(7) . '2 675' ? Ru21' C211 3.31(2) . . ? Ru21' C213 2.91(2) . . ? Ru21' O213 3.975(16) . . ? Ru21' O231 3.066(15) . . ? Ru21' C232 3.54(3) . '2 675' ? Ru21' C232 3.66(2) . . ? Ru21' O232 3.18(2) . '2 675' ? Ru21' C233 3.47(3) . . ? Ru21' C23 3.485(19) . . ? Ru21' H23b 3.481(7) . '2 665' ? Ru22' O122 3.979(13) . '2 666' ? Ru22' O211 3.242(12) . . ? Ru22' C212 3.63(2) . . ? Ru22' C213 3.57(2) . . ? Ru22' C221 3.203(17) . . ? Ru22' O222 2.90(2) . . ? Ru22' C223 3.32(3) . . ? Ru22' H23a 2.911(6) . '2 665' ? Ru22' H23b 3.128(7) . '2 665' ? Ru23' C211 3.97(2) . . ? Ru23' C212 3.85(3) . . ? Ru23' O213 3.038(12) . . ? Ru23' C221 3.430(16) . . ? Ru23' C222 3.60(2) . . ? Ru23' C231 3.63(2) . . ? Ru23' C232 3.39(2) . . ? Ru23' O233 2.83(2) . . ? Ru23' C22 3.36(2) . . ? Ru23' O323 3.936(17) . '1 465' ? Ru31' Ru31' 4.964(12) . '2 656' ? Ru31' C311 3.54(3) . . ? Ru31' C313 3.113(18) . . ? Ru31' O331 2.90(2) . . ? Ru31' C332 3.66(2) . '2 656' ? Ru31' C332 3.75(3) . . ? Ru31' O332 3.358(18) . '2 656' ? Ru31' C333 3.55(2) . . ? Ru31' C33 3.57(2) . . ? Ru31' O33 3.593(16) . . ? Ru32' O211 4.070(18) . '1 645' ? Ru32' O311 3.33(2) . . ? Ru32' C312 3.51(2) . . ? Ru32' C313 3.686(17) . . ? Ru32' C321 3.13(3) . . ? Ru32' O322 3.117(18) . . ? Ru32' C323 3.481(18) . . ? Ru32' O33 3.026(13) . . ? Ru32' O422 3.905(16) . '2 666' ? Ru32' H33b 2.600(6) . '2 666' ? Ru33' C311 3.94(3) . . ? Ru33' C312 3.720(19) . . ? Ru33' O313 3.202(16) . . ? Ru33' C321 3.31(2) . . ? Ru33' C322 3.72(2) . . ? Ru33' O323 2.858(14) . . ? Ru33' C331 3.34(2) . . ? Ru33' C332 3.12(3) . . ? Ru33' O333 2.73(2) . . ? Ru33' C32 3.113(15) . . ? Ru41' Ru41' 4.890(9) . '2 766' ? Ru41' O313 4.053(14) . '2 756' ? Ru41' C411 3.39(3) . . ? Ru41' C413 3.07(2) . . ? Ru41' O413 4.086(16) . . ? Ru41' O431 3.019(16) . . ? Ru41' C432 3.72(3) . . ? Ru41' C432 3.31(2) . '2 766' ? Ru41' O432 2.993(17) . '2 766' ? Ru41' C433 3.51(2) . . ? Ru41' C43 3.53(2) . . ? Ru41' H43b 3.680(5) . '2 666' ? Ru42' O111 4.02(2) . . ? Ru42' O411 3.28(2) . . ? Ru42' C412 3.614(18) . . ? Ru42' C413 3.63(2) . . ? Ru42' C421 3.09(3) . . ? Ru42' O421 4.09(3) . . ? Ru42' O422 2.988(12) . . ? Ru42' C423 3.34(3) . . ? Ru42' H43a 2.766(5) . '2 666' ? Ru42' H43b 3.068(4) . '2 666' ? Ru43' C411 3.96(3) . . ? Ru43' C412 3.78(2) . . ? Ru43' O413 3.079(17) . . ? Ru43' C421 3.41(2) . . ? Ru43' C422 3.73(2) . . ? Ru43' O423 2.779(14) . . ? Ru43' C431 3.52(2) . . ? Ru43' C432 3.36(3) . . ? Ru43' O433 2.71(3) . . ? Ru43' C42 3.388(15) . . ? C111 C112 2.91(2) . . ? C111 C113 2.98(3) . . ? C111 C12 2.97(3) . . ? C112 C113 2.73(4) . . ? O112 O432 2.99(3) . '1 455' ? C121 C122 2.91(2) . . ? C121 C123 2.82(4) . . ? C122 C123 2.96(3) . . ? C122 C12 2.98(3) . . ? O123 O433 2.99(3) . '2 667' ? C131 C132 2.84(3) . . ? C131 C133 2.79(4) . . ? C132 C133 2.82(3) . . ? C11 C13 2.69(2) . . ? C12 O13 2.34(3) . . ? C12 H13a 2.06(2) . . ? C12 H13b 2.119(13) . . ? O13 O33 2.69(3) . . ? O13 O43 2.95(4) . '2 666' ? O13 H13a 1.89(3) . . ? O13 H13b 1.79(3) . . ? C211 C212 2.85(3) . . ? C212 C213 2.69(4) . . ? O212 O421 2.93(4) . '2 676' ? C221 C222 2.94(2) . . ? C221 C223 2.76(3) . . ? O222 O433 2.92(3) . '2 666' ? C231 C232 2.93(3) . . ? C231 C233 2.79(4) . . ? O231 H23a 2.628(11) . '1 565' ? C232 C233 2.74(3) . . ? C21 C23 2.72(2) . . ? C22 O23 2.42(2) . . ? C22 H23a 2.005(17) . '2 665' ? C22 H23b 2.02(2) . '2 665' ? O23 O33 2.89(3) . '2 666' ? O23 H23a 1.957(12) . '2 665' ? O23 H23b 1.920(18) . '2 665' ? C311 C312 2.88(4) . . ? C311 C313 2.96(3) . . ? C311 C32 2.96(4) . . ? C312 C313 2.67(2) . . ? C321 C322 2.89(4) . . ? C321 C323 2.80(2) . . ? C321 C31 2.94(3) . . ? C322 C32 2.96(3) . . ? C331 C332 2.91(4) . . ? C331 C333 2.83(3) . . ? O331 H43a 2.681(13) . '2 656' ? C332 C333 2.74(3) . . ? C31 C33 2.70(3) . . ? C32 O33 2.41(2) . . ? C32 H33a 2.07(2) . '2 666' ? C32 H33b 2.073(14) . '2 666' ? O33 H33a 1.975(15) . '2 666' ? O33 H33b 1.980(15) . '2 666' ? C411 C412 2.84(3) . . ? O411 O422 2.99(3) . '2 666' ? C412 C413 2.76(3) . . ? C421 C422 2.89(4) . . ? C421 C423 2.81(4) . . ? C421 C41 2.97(2) . . ? C431 C433 2.90(3) . . ? O431 H43a 2.686(19) . '1 655' ? C432 C433 2.80(4) . . ? C41 C43 2.72(3) . . ? C42 O43 2.69(3) . . ? C42 H43a 2.110(14) . '2 666' ? C42 H43b 2.102(15) . '2 666' ? O43 H43a 1.82(3) . '2 666' ? O43 H43b 1.80(2) . '2 666' ? H13a H13b 1.5523(2) . . ? H23a H23b 1.55222(16) . . ? H33a H33b 1.55317(19) . . ? H43a H43b 1.55171(13) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 2304 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 17 _reflns_limit_k_min -17 _reflns_limit_k_max 19 _reflns_limit_l_min -18 _reflns_limit_l_max 20 _reflns_number_observed ? _reflns_d_resolution_high .842 _reflns_d_resolution_low 15.297 _diffrn_reflns_av_sigmaI/netI .115 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .104 _refine_ls_wR_factor_all .09 _refine_ls_goodness_of_fit_all 2.039 _refine_ls_shift/su_mean .001 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end data_br596 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C50.615 H37.23 Cl1.23 O8 P2 Ru3' _chemical_formula_moiety ? _chemical_formula_weight 1182.22 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/n_1 _symmetry_space_group_name_Hall -p_2yn loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 13.0780(10) _cell_length_b 24.641(2) _cell_length_c 15.348(2) _cell_angle_alpha 90.00000 _cell_angle_beta 96.585(3) _cell_angle_gamma 90.00000 _cell_volume 4913.3(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.599 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 5295 _cell_measurement_theta_min 2 _cell_measurement_theta_max 26 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu 1.095 _exptl_crystal_description prism _exptl_crystal_size_max .31 _exptl_crystal_size_mid .28 _exptl_crystal_size_min .11 _exptl_crystal_size_rad ? _exptl_crystal_colour black _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .649 _exptl_absorpt_correction_T_max .862 _diffrn_reflns_number 53658 _reflns_number_total 12360 _reflns_Friedel_coverage ? _reflns_number_gt 9458 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.01 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .035 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .041 _refine_ls_wR_factor_ref .05 _refine_ls_goodness_of_fit_ref 1.68 _refine_ls_number_reflns 9458 _refine_ls_number_parameters 596 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .035 _refine_diff_density_min -.62 _refine_diff_density_max 1.182 _refine_ls_extinction_method ? _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 202.48 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 148.96 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cl ? 0 4.96 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 32 .008 .006 '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' Ru ? 0 12 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 .74264(2) .393060(12) .73163(2) .04634(16) Uani ? ? 1.00000 ? ? Ru2 .91878(2) .433496(11) .670142(17) .03731(14) Uani ? ? 1.00000 ? ? Ru3 .72461(2) .448503(11) .57497(2) .04248(15) Uani ? ? 1.00000 ? ? C11 .6645(4) .43475(19) .8057(4) .088(3) Uani ? ? 1.00000 ? ? O11 .6190(4) .46239(18) .8468(4) .162(4) Uani ? ? 1.00000 ? ? C12 .6303(3) .3491(2) .6926(3) .076(3) Uani ? ? 1.00000 ? ? O12 .5618(3) .32298(18) .6662(3) .124(3) Uani ? ? 1.00000 ? ? C13 .8431(4) .4624(2) .7705(3) .077(3) Uani ? ? 1.00000 ? ? O13 .8406(3) .49705(18) .8207(3) .116(3) Uani ? ? 1.00000 ? ? C21 .9928(4) .49981(17) .6953(3) .062(2) Uani ? ? 1.00000 ? ? O21 1.0346(4) .54040(14) .7093(3) .105(3) Uani ? ? 1.00000 ? ? C22 .9760(3) .42617(17) .5614(3) .056(2) Uani ? ? 1.00000 ? ? O22 1.0091(3) .42215(17) .4967(2) .090(2) Uani ? ? 1.00000 ? ? C31 .7044(4) .51672(19) .6263(3) .069(3) Uani ? ? 1.00000 ? ? O31 .6927(4) .55739(15) .6594(3) .122(3) Uani ? ? 1.00000 ? ? C32 .5806(3) .43724(16) .5422(3) .060(2) Uani ? ? 1.00000 ? ? O32 .4931(3) .43200(15) .5247(3) .092(2) Uani ? ? 1.00000 ? ? C33 .7638(3) .47665(17) .4675(3) .062(2) Uani ? ? 1.00000 ? ? O33 .7854(3) .49338(16) .4036(2) .108(3) Uani ? ? 1.00000 ? ? P1 .82912(7) .32767(4) .82381(6) .0415(5) Uani ? ? 1.00000 ? ? C111 .8672(3) .33993(15) .9409(2) .047(2) Uani ? ? 1.00000 ? ? C112 .9327(3) .30431(17) .9903(3) .057(2) Uani ? ? 1.00000 ? ? C113 .9610(4) .3136(2) 1.0796(3) .074(3) Uani ? ? 1.00000 ? ? C114 .9269(4) .3574(2) 1.1188(3) .083(3) Uani ? ? 1.00000 ? ? C115 .8613(5) .3937(2) 1.0710(3) .088(4) Uani ? ? 1.00000 ? ? C116 .8310(4) .38499(17) .9827(3) .065(3) Uani ? ? 1.00000 ? ? C121 .7649(3) .26157(14) .8218(2) .0459(19) Uani ? ? 1.00000 ? ? C122 .7514(3) .23162(19) .7458(3) .063(2) Uani ? ? 1.00000 ? ? C123 .6966(4) .1831(2) .7405(4) .083(3) Uani ? ? 1.00000 ? ? C124 .6540(4) .1649(2) .8126(4) .087(4) Uani ? ? 1.00000 ? ? C125 .6651(4) .1944(2) .8875(4) .090(4) Uani ? ? 1.00000 ? ? C126 .7217(4) .24260(18) .8939(3) .067(3) Uani ? ? 1.00000 ? ? C0 .9524(3) .31113(13) .7824(2) .0428(18) Uani ? ? 1.00000 ? ? P2 1.02603(7) .37084(4) .75351(6) .0392(4) Uani ? ? 1.00000 ? ? C211 1.0924(3) .39059(15) .8599(2) .0454(18) Uani ? ? 1.00000 ? ? C212 1.1617(3) .35448(18) .9047(3) .066(3) Uani ? ? 1.00000 ? ? C213 1.2127(4) .3678(2) .9864(3) .076(3) Uani ? ? 1.00000 ? ? C214 1.1937(4) .4164(2) 1.0229(3) .076(3) Uani ? ? 1.00000 ? ? C215 1.1220(4) .4512(2) .9818(3) .081(3) Uani ? ? 1.00000 ? ? C216 1.0734(4) .43819(17) .8996(3) .063(2) Uani ? ? 1.00000 ? ? C221 1.1311(3) .34162(14) .6995(2) .0436(18) Uani ? ? 1.00000 ? ? C222 1.1501(3) .28658(16) .6936(2) .051(2) Uani ? ? 1.00000 ? ? C223 1.2339(3) .26871(18) .6525(3) .064(3) Uani ? ? 1.00000 ? ? C224 1.2980(3) .3051(2) .6179(3) .073(3) Uani ? ? 1.00000 ? ? C225 1.2783(4) .3595(2) .6237(4) .082(3) Uani ? ? 1.00000 ? ? C226 1.1952(3) .37719(18) .6635(3) .066(3) Uani ? ? 1.00000 ? ? C1 .8116(2) .37679(13) .6216(2) .0408(17) Uani ? ? 1.00000 ? ? C2 .7734(3) .36419(14) .5395(2) .0440(18) Uani ? ? 1.00000 ? ? C3 .7685(3) .33348(14) .4661(2) .048(2) Uani ? ? 1.00000 ? ? C311 .8378(3) .28619(15) .4602(3) .051(2) Uani ? ? 1.00000 ? ? C312 .8334(3) .25517(18) .3842(3) .065(3) Uani ? ? 1.00000 ? ? C313 .9005(4) .21159(19) .3782(3) .072(3) Uani ? ? 1.00000 ? ? C314 .9711(3) .19656(17) .4481(3) .066(3) Uani ? ? 1.00000 ? ? C3141 1.0403(4) .1489(2) .4418(4) .094(4) Uani ? ? 1.00000 ? ? C315 .9768(3) .22839(18) .5220(3) .067(3) Uani ? ? 1.00000 ? ? C316 .9120(3) .27247(17) .5278(3) .059(2) Uani ? ? 1.00000 ? ? C321 .6895(3) .34578(15) .3895(3) .053(2) Uani ? ? 1.00000 ? ? C322 .5864(3) .33672(18) .3966(3) .063(3) Uani ? ? 1.00000 ? ? C323 .5100(3) .3490(2) .3281(3) .069(3) Uani ? ? 1.00000 ? ? C324 .5366(4) .3704(2) .2515(3) .070(3) Uani ? ? 1.00000 ? ? C3241 .4524(5) .3860(3) .1793(4) .101(4) Uani ? ? 1.00000 ? ? C325 .6385(4) .3776(2) .2428(3) .084(3) Uani ? ? 1.00000 ? ? C326 .7143(4) .3661(2) .3111(3) .076(3) Uani ? ? 1.00000 ? ? Cl1 1.3830(3) .50175(16) .9244(3) .159(3) Uani ? ? .615(4) ? ? Cl2 1.4111(4) .4693(3) .7454(4) .219(5) Uani ? ? .615(4) ? ? C01 1.3231(9) .4801(6) .8188(11) .170(12) Uani ? ? .615(4) ? ? H112 .95899 .27255 .96249 .07400 Uiso ? ? 1.00000 ? ? H113 1.00721 .28819 1.11297 .09200 Uiso ? ? 1.00000 ? ? H114 .94701 .36482 1.18020 .10400 Uiso ? ? 1.00000 ? ? H115 .83284 .42465 1.10070 .10800 Uiso ? ? 1.00000 ? ? H116 .78541 .41056 .94825 .08300 Uiso ? ? 1.00000 ? ? H122 .78160 .24420 .69459 .07900 Uiso ? ? 1.00000 ? ? H123 .68925 .16224 .68676 .10000 Uiso ? ? 1.00000 ? ? H124 .61562 .13136 .81080 .10800 Uiso ? ? 1.00000 ? ? H125 .63207 .18196 .93858 .10900 Uiso ? ? 1.00000 ? ? H126 .72985 .26313 .94821 .08600 Uiso ? ? 1.00000 ? ? H0a .93765 .28858 .73179 .05300 Uiso ? ? 1.00000 ? ? H0b .99285 .29069 .82675 .05300 Uiso ? ? 1.00000 ? ? H212 1.17433 .32012 .87811 .08200 Uiso ? ? 1.00000 ? ? H213 1.26187 .34287 1.01608 .09600 Uiso ? ? 1.00000 ? ? H214 1.23156 .42636 1.07954 .09500 Uiso ? ? 1.00000 ? ? H215 1.10570 .48373 1.01116 .10100 Uiso ? ? 1.00000 ? ? H216 1.02278 .46352 .87061 .08100 Uiso ? ? 1.00000 ? ? H222 1.10596 .26058 .71735 .06600 Uiso ? ? 1.00000 ? ? H223 1.24778 .23037 .64918 .08100 Uiso ? ? 1.00000 ? ? H224 1.35650 .29246 .58996 .09000 Uiso ? ? 1.00000 ? ? H225 1.32388 .38569 .59981 .10000 Uiso ? ? 1.00000 ? ? H226 1.18169 .41627 .66732 .08300 Uiso ? ? 1.00000 ? ? H312 .78316 .26413 .33430 .08300 Uiso ? ? 1.00000 ? ? H313 .89747 .19114 .32481 .09200 Uiso ? ? 1.00000 ? ? H3141a .99984 .11682 .42832 .13900 Uiso ? ? 1.00000 ? ? H3141b 1.08166 .14311 .49664 .13900 Uiso ? ? 1.00000 ? ? H3141c 1.08572 .15429 .39742 .13900 Uiso ? ? 1.00000 ? ? H315 1.02711 .21961 .57159 .08400 Uiso ? ? 1.00000 ? ? H316 .91803 .29344 .58110 .07500 Uiso ? ? 1.00000 ? ? H322 .56687 .32148 .45071 .07900 Uiso ? ? 1.00000 ? ? H323 .43835 .34213 .33591 .08700 Uiso ? ? 1.00000 ? ? H3241a .41002 .35579 .16266 .14600 Uiso ? ? 1.00000 ? ? H3241b .41137 .41460 .19883 .14600 Uiso ? ? 1.00000 ? ? H3241c .48242 .39850 .12734 .14600 Uiso ? ? 1.00000 ? ? H325 .65902 .39181 .18743 .10400 Uiso ? ? 1.00000 ? ? H326 .78828 .37310 .30488 .09200 Uiso ? ? 1.00000 ? ? H01a 1.27841 .44752 .82759 .23600 Uiso ? ? .615(4) ? ? H01b 1.26961 .50760 .79746 .23600 Uiso ? ? .615(4) ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 .04789(17) .04392(17) .05019(18) .01027(12) .01847(13) .01284(13) Ru2 .04454(15) .03522(14) .03263(14) .00229(11) .00639(11) .00152(10) Ru3 .04620(16) .03564(15) .04530(17) .00527(11) .00395(12) .00594(12) C11 .101(4) .060(3) .118(4) .029(3) .073(4) .030(3) O11 .200(5) .090(3) .229(6) .059(3) .169(5) .038(3) C12 .045(2) .085(3) .096(4) -.005(2) .000(2) .041(3) O12 .068(2) .123(4) .173(4) -.031(2) -.022(3) .044(3) C13 .083(3) .082(3) .069(3) -.003(3) .026(3) -.026(3) O13 .116(3) .133(4) .109(3) -.028(3) .051(2) -.081(3) C21 .090(3) .047(2) .049(2) -.010(2) .014(2) -.0042(18) O21 .158(4) .062(2) .096(3) -.044(2) .021(3) -.018(2) C22 .058(2) .063(3) .047(2) -.0068(19) .0118(18) -.0003(18) O22 .097(3) .132(3) .0466(18) -.009(2) .0301(18) -.0047(19) C31 .074(3) .054(3) .077(3) .006(2) .001(2) -.001(2) O31 .141(4) .060(2) .163(4) .020(2) .005(3) -.043(2) C32 .061(3) .049(2) .069(3) .0100(19) .003(2) .004(2) O32 .0519(19) .096(3) .123(3) .0015(17) -.007(2) -.000(2) C33 .073(3) .049(2) .061(3) -.002(2) .004(2) .012(2) O33 .156(4) .100(3) .071(2) -.018(3) .027(2) .036(2) P1 .0520(5) .0363(4) .0378(5) .0045(4) .0118(4) .0042(4) C111 .057(2) .046(2) .039(2) -.0083(16) .0138(16) -.0004(15) C112 .066(3) .058(2) .045(2) -.000(2) .0040(19) .0040(18) C113 .086(3) .085(3) .048(3) -.006(3) -.002(2) .003(2) C114 .102(4) .102(4) .046(3) -.012(3) .010(3) -.010(3) C115 .118(4) .086(4) .065(3) -.014(3) .033(3) -.031(3) C116 .085(3) .056(2) .056(3) .002(2) .021(2) -.004(2) C121 .048(2) .0391(18) .050(2) .0026(15) .0047(16) .0036(15) C122 .059(2) .069(3) .061(3) -.004(2) .005(2) -.013(2) C123 .073(3) .073(3) .098(4) -.008(3) -.009(3) -.028(3) C124 .084(4) .059(3) .115(5) -.018(3) -.002(3) -.005(3) C125 .100(4) .074(3) .094(4) -.031(3) .007(3) .026(3) C126 .083(3) .059(3) .059(3) -.021(2) .009(2) .008(2) C0 .052(2) .0371(17) .0399(19) .0105(15) .0082(15) .0014(14) P2 .0463(5) .0375(4) .0342(5) .0056(4) .0063(4) -.0022(3) C211 .046(2) .050(2) .0402(19) .0061(16) .0032(15) -.0030(16) C212 .076(3) .067(3) .053(2) .020(2) -.009(2) -.010(2) C213 .072(3) .092(4) .058(3) .022(3) -.015(2) -.008(3) C214 .079(3) .092(4) .051(3) .010(3) -.013(2) -.020(2) C215 .111(4) .069(3) .057(3) .017(3) -.012(3) -.019(2) C216 .079(3) .056(2) .053(2) .011(2) -.005(2) -.0084(19) C221 .0443(19) .049(2) .0376(19) .0087(15) .0053(15) -.0031(15) C222 .056(2) .052(2) .046(2) .0076(17) .0084(17) -.0047(17) C223 .066(3) .062(3) .064(3) .016(2) .010(2) -.014(2) C224 .055(3) .101(4) .066(3) .008(2) .020(2) -.022(3) C225 .067(3) .088(4) .097(4) -.006(3) .040(3) .003(3) C226 .064(3) .056(2) .085(3) .002(2) .031(2) .005(2) C1 .0376(17) .0345(17) .051(2) .0054(13) .0080(15) .0062(14) C2 .0429(18) .0397(18) .050(2) .0022(14) .0062(16) .0029(15) C3 .050(2) .045(2) .048(2) -.0054(16) .0011(16) -.0036(16) C311 .051(2) .047(2) .054(2) -.0035(16) .0047(17) -.0089(17) C312 .071(3) .062(3) .061(3) .000(2) -.001(2) -.014(2) C313 .083(3) .063(3) .071(3) .004(2) .011(3) -.022(2) C314 .064(3) .054(2) .082(3) .003(2) .017(2) -.016(2) C3141 .095(4) .077(3) .113(5) .026(3) .019(3) -.022(3) C315 .067(3) .065(3) .066(3) .013(2) -.004(2) -.009(2) C316 .069(3) .060(2) .048(2) .015(2) -.003(2) -.0133(18) C321 .057(2) .044(2) .055(2) -.0003(17) -.0008(18) -.0081(17) C322 .057(2) .069(3) .062(3) -.007(2) .000(2) -.001(2) C323 .056(3) .070(3) .080(3) .004(2) -.007(2) -.008(2) C324 .067(3) .074(3) .063(3) .015(2) -.014(2) -.013(2) C3241 .101(4) .125(5) .070(4) .022(4) -.020(3) -.008(3) C325 .080(3) .114(4) .056(3) .007(3) .003(2) .007(3) C326 .067(3) .104(4) .057(3) -.000(3) .003(2) .006(3) Cl1 .123(3) .157(3) .203(4) -.019(2) .044(3) .003(3) Cl2 .149(4) .278(6) .213(5) .015(4) -.048(3) -.074(4) C01 .109(9) .192(14) .217(15) -.055(9) .047(10) -.130(12) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru1 Ru2 . . 2.7728(4) ? Ru1 Ru3 . . 2.7519(5) ? Ru1 C11 . . 1.913(6) ? Ru1 C12 . . 1.868(5) ? Ru1 C13 . . 2.195(5) ? Ru1 P1 . . 2.3472(9) ? Ru1 C1 . . 2.043(4) ? Ru2 Ru3 . . 2.8049(4) ? Ru2 C13 . . 2.051(5) ? Ru2 C21 . . 1.916(4) ? Ru2 C22 . . 1.914(4) ? Ru2 P2 . . 2.3615(9) ? Ru2 C1 . . 2.057(3) ? Ru3 C31 . . 1.888(5) ? Ru3 C32 . . 1.913(4) ? Ru3 C33 . . 1.913(5) ? Ru3 C1 . . 2.178(3) ? Ru3 C2 . . 2.258(3) ? C11 O11 . . 1.141(8) ? C12 O12 . . 1.140(6) ? C13 O13 . . 1.154(7) ? C21 O21 . . 1.148(6) ? C22 O22 . . 1.133(5) ? C31 O31 . . 1.142(6) ? C32 O32 . . 1.153(6) ? C33 O33 . . 1.128(6) ? P1 C111 . . 1.835(4) ? P1 C121 . . 1.831(4) ? P1 C0 . . 1.846(4) ? C111 C112 . . 1.389(5) ? C111 C116 . . 1.392(6) ? C112 C113 . . 1.396(6) ? C112 H112 . . .973(4) ? C113 C114 . . 1.337(8) ? C113 H113 . . .974(5) ? C114 C115 . . 1.389(8) ? C114 H114 . . .967(5) ? C115 C116 . . 1.384(7) ? C115 H115 . . .984(6) ? C116 H116 . . .980(4) ? C121 C122 . . 1.374(6) ? C121 C126 . . 1.381(6) ? C122 C123 . . 1.392(7) ? C122 H122 . . .970(5) ? C123 C124 . . 1.370(9) ? C123 H123 . . .967(6) ? C124 C125 . . 1.354(8) ? C124 H124 . . .966(5) ? C125 C126 . . 1.396(7) ? C125 H125 . . .987(6) ? C126 H126 . . .971(4) ? C0 P2 . . 1.840(4) ? C0 H0a . . .957(3) ? C0 H0b . . .956(3) ? P2 C211 . . 1.825(4) ? P2 C221 . . 1.832(4) ? C211 C212 . . 1.394(6) ? C211 C216 . . 1.358(6) ? C212 C213 . . 1.391(6) ? C212 H212 . . .962(4) ? C213 C214 . . 1.357(7) ? C213 H213 . . .965(5) ? C214 C215 . . 1.369(7) ? C214 H214 . . .981(4) ? C215 C216 . . 1.384(6) ? C215 H215 . . .956(5) ? C216 H216 . . .979(4) ? C221 C222 . . 1.384(5) ? C221 C226 . . 1.372(6) ? C222 C223 . . 1.397(6) ? C222 H222 . . .962(4) ? C223 C224 . . 1.376(7) ? C223 H223 . . .964(4) ? C224 C225 . . 1.369(8) ? C224 H224 . . .970(5) ? C225 C226 . . 1.377(7) ? C225 H225 . . .978(5) ? C226 H226 . . .982(4) ? C1 C2 . . 1.338(5) ? C2 C3 . . 1.352(5) ? C3 C311 . . 1.486(5) ? C3 C321 . . 1.504(5) ? C311 C312 . . 1.391(6) ? C311 C316 . . 1.378(5) ? C312 C313 . . 1.396(7) ? C312 H312 . . .975(4) ? C313 C314 . . 1.383(6) ? C313 H313 . . .959(5) ? C314 C3141 . . 1.492(7) ? C314 C315 . . 1.373(7) ? C3141 H3141a . . .961(5) ? C3141 H3141b . . .958(6) ? C3141 H3141c . . .963(6) ? C315 C316 . . 1.387(6) ? C315 H315 . . .972(4) ? C316 H316 . . .963(4) ? C321 C322 . . 1.384(6) ? C321 C326 . . 1.376(6) ? C322 C323 . . 1.398(6) ? C322 H322 . . .972(5) ? C323 C324 . . 1.369(7) ? C323 H323 . . .973(4) ? C324 C3241 . . 1.519(7) ? C324 C325 . . 1.367(7) ? C3241 H3241a . . .945(6) ? C3241 H3241b . . .955(6) ? C3241 H3241c . . .978(6) ? C325 C326 . . 1.386(7) ? C325 H325 . . .985(5) ? C326 H326 . . .998(5) ? Cl1 C01 . . 1.799(16) ? Cl2 C01 . . 1.722(16) ? C01 H01a . . 1.012(15) ? C01 H01b . . 1.001(14) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published Ru2 Ru1 Ru3 . . . 61.022(12) ? Ru2 Ru1 C11 . . . 122.05(15) ? Ru2 Ru1 C12 . . . 138.85(17) ? Ru2 Ru1 C13 . . . 47.02(14) ? Ru2 Ru1 P1 . . . 95.17(3) ? Ru2 Ru1 C1 . . . 47.67(9) ? Ru3 Ru1 C11 . . . 104.75(16) ? Ru3 Ru1 C12 . . . 91.27(16) ? Ru3 Ru1 C13 . . . 80.77(13) ? Ru3 Ru1 P1 . . . 148.70(3) ? Ru3 Ru1 C1 . . . 51.47(9) ? C11 Ru1 C12 . . . 92.7(2) ? C11 Ru1 C13 . . . 76.4(2) ? C11 Ru1 P1 . . . 105.29(16) ? C11 Ru1 C1 . . . 155.95(18) ? C12 Ru1 C13 . . . 164.2(2) ? C12 Ru1 P1 . . . 95.88(15) ? C12 Ru1 C1 . . . 91.54(19) ? C13 Ru1 P1 . . . 97.97(13) ? C13 Ru1 C1 . . . 94.02(17) ? P1 Ru1 C1 . . . 97.79(9) ? Ru1 Ru2 Ru3 . . . 59.122(12) ? Ru1 Ru2 C13 . . . 51.53(14) ? Ru1 Ru2 C21 . . . 131.17(14) ? Ru1 Ru2 C22 . . . 133.31(12) ? Ru1 Ru2 P2 . . . 92.62(3) ? Ru1 Ru2 C1 . . . 47.24(10) ? Ru3 Ru2 C13 . . . 81.90(13) ? Ru3 Ru2 C21 . . . 113.53(13) ? Ru3 Ru2 C22 . . . 88.83(12) ? Ru3 Ru2 P2 . . . 144.52(3) ? Ru3 Ru2 C1 . . . 50.39(9) ? C13 Ru2 C21 . . . 80.1(2) ? C13 Ru2 C22 . . . 163.29(19) ? C13 Ru2 P2 . . . 97.36(14) ? C13 Ru2 C1 . . . 98.05(17) ? C21 Ru2 C22 . . . 90.98(18) ? C21 Ru2 P2 . . . 101.13(13) ? C21 Ru2 C1 . . . 163.71(16) ? C22 Ru2 P2 . . . 98.24(12) ? C22 Ru2 C1 . . . 86.48(16) ? P2 Ru2 C1 . . . 95.15(9) ? Ru1 Ru3 Ru2 . . . 59.856(11) ? Ru1 Ru3 C31 . . . 94.57(15) ? Ru1 Ru3 C32 . . . 98.09(13) ? Ru1 Ru3 C33 . . . 158.27(13) ? Ru1 Ru3 C1 . . . 47.22(9) ? Ru1 Ru3 C2 . . . 75.86(9) ? Ru2 Ru3 C31 . . . 93.56(13) ? Ru2 Ru3 C32 . . . 157.36(13) ? Ru2 Ru3 C33 . . . 100.42(13) ? Ru2 Ru3 C1 . . . 46.71(8) ? Ru2 Ru3 C2 . . . 74.96(8) ? C31 Ru3 C32 . . . 93.33(19) ? C31 Ru3 C33 . . . 95.8(2) ? C31 Ru3 C1 . . . 132.72(16) ? C31 Ru3 C2 . . . 167.65(16) ? C32 Ru3 C33 . . . 100.30(19) ? C32 Ru3 C1 . . . 115.47(15) ? C32 Ru3 C2 . . . 95.73(15) ? C33 Ru3 C1 . . . 113.34(16) ? C33 Ru3 C2 . . . 90.83(16) ? C1 Ru3 C2 . . . 35.06(12) ? Ru1 C11 O11 . . . 175.7(5) ? Ru1 C12 O12 . . . 177.8(5) ? Ru1 C13 Ru2 . . . 81.45(18) ? Ru1 C13 O13 . . . 134.1(4) ? Ru2 C13 O13 . . . 144.3(4) ? Ru2 C21 O21 . . . 177.9(4) ? Ru2 C22 O22 . . . 179.3(4) ? Ru3 C31 O31 . . . 178.2(5) ? Ru3 C32 O32 . . . 177.4(4) ? Ru3 C33 O33 . . . 178.9(4) ? Ru1 P1 C111 . . . 122.38(12) ? Ru1 P1 C121 . . . 114.31(11) ? Ru1 P1 C0 . . . 108.89(11) ? C111 P1 C121 . . . 103.64(17) ? C111 P1 C0 . . . 102.95(16) ? C121 P1 C0 . . . 102.41(16) ? P1 C111 C112 . . . 120.8(3) ? P1 C111 C116 . . . 121.0(3) ? C112 C111 C116 . . . 118.3(3) ? C111 C112 C113 . . . 120.6(4) ? C111 C112 H112 . . . 119.7(4) ? C113 C112 H112 . . . 119.6(4) ? C112 C113 C114 . . . 120.6(4) ? C112 C113 H113 . . . 119.4(5) ? C114 C113 H113 . . . 120.0(4) ? C113 C114 C115 . . . 120.0(5) ? C113 C114 H114 . . . 121.6(5) ? C115 C114 H114 . . . 118.4(6) ? C114 C115 C116 . . . 120.5(5) ? C114 C115 H115 . . . 119.9(5) ? C116 C115 H115 . . . 119.5(5) ? C111 C116 C115 . . . 120.0(4) ? C111 C116 H116 . . . 118.8(4) ? C115 C116 H116 . . . 121.2(5) ? P1 C121 C122 . . . 120.4(3) ? P1 C121 C126 . . . 121.1(3) ? C122 C121 C126 . . . 118.3(4) ? C121 C122 C123 . . . 121.8(4) ? C121 C122 H122 . . . 119.4(4) ? C123 C122 H122 . . . 118.8(5) ? C122 C123 C124 . . . 119.2(5) ? C122 C123 H123 . . . 120.4(5) ? C124 C123 H123 . . . 120.4(5) ? C123 C124 C125 . . . 119.8(5) ? C123 C124 H124 . . . 121.0(6) ? C125 C124 H124 . . . 119.2(6) ? C124 C125 C126 . . . 121.4(5) ? C124 C125 H125 . . . 119.6(5) ? C126 C125 H125 . . . 119.0(5) ? C121 C126 C125 . . . 119.6(4) ? C121 C126 H126 . . . 119.8(4) ? C125 C126 H126 . . . 120.6(5) ? P1 C0 P2 . . . 114.10(18) ? P1 C0 H0a . . . 107.7(3) ? P1 C0 H0b . . . 107.7(3) ? P2 C0 H0a . . . 109.4(3) ? P2 C0 H0b . . . 109.3(3) ? H0a C0 H0b . . . 108.4(3) ? Ru2 P2 C0 . . . 111.02(11) ? Ru2 P2 C211 . . . 120.16(12) ? Ru2 P2 C221 . . . 116.19(11) ? C0 P2 C211 . . . 101.88(16) ? C0 P2 C221 . . . 103.59(16) ? C211 P2 C221 . . . 101.85(16) ? P2 C211 C212 . . . 119.1(3) ? P2 C211 C216 . . . 122.6(3) ? C212 C211 C216 . . . 118.2(4) ? C211 C212 C213 . . . 120.8(4) ? C211 C212 H212 . . . 119.1(4) ? C213 C212 H212 . . . 120.1(4) ? C212 C213 C214 . . . 119.3(4) ? C212 C213 H213 . . . 120.0(5) ? C214 C213 H213 . . . 120.7(4) ? C213 C214 C215 . . . 120.7(4) ? C213 C214 H214 . . . 119.3(5) ? C215 C214 H214 . . . 120.0(5) ? C214 C215 C216 . . . 119.6(5) ? C214 C215 H215 . . . 119.1(5) ? C216 C215 H215 . . . 121.3(5) ? C211 C216 C215 . . . 121.4(4) ? C211 C216 H216 . . . 119.7(4) ? C215 C216 H216 . . . 118.9(4) ? P2 C221 C222 . . . 124.4(3) ? P2 C221 C226 . . . 117.1(3) ? C222 C221 C226 . . . 118.5(4) ? C221 C222 C223 . . . 119.6(4) ? C221 C222 H222 . . . 120.5(4) ? C223 C222 H222 . . . 119.8(4) ? C222 C223 C224 . . . 120.9(4) ? C222 C223 H223 . . . 119.7(4) ? C224 C223 H223 . . . 119.4(5) ? C223 C224 C225 . . . 119.0(4) ? C223 C224 H224 . . . 120.5(5) ? C225 C224 H224 . . . 120.5(5) ? C224 C225 C226 . . . 120.2(5) ? C224 C225 H225 . . . 119.6(5) ? C226 C225 H225 . . . 120.1(5) ? C221 C226 C225 . . . 121.7(4) ? C221 C226 H226 . . . 118.7(4) ? C225 C226 H226 . . . 119.6(5) ? Ru1 C1 Ru2 . . . 85.09(13) ? Ru1 C1 Ru3 . . . 81.32(12) ? Ru1 C1 C2 . . . 132.2(3) ? Ru2 C1 Ru3 . . . 82.90(12) ? Ru2 C1 C2 . . . 131.6(3) ? Ru3 C1 C2 . . . 75.8(2) ? Ru3 C2 C1 . . . 69.2(2) ? Ru3 C2 C3 . . . 136.7(3) ? C1 C2 C3 . . . 153.0(3) ? C2 C3 C311 . . . 121.2(3) ? C2 C3 C321 . . . 120.1(3) ? C311 C3 C321 . . . 118.6(3) ? C3 C311 C312 . . . 121.0(3) ? C3 C311 C316 . . . 121.9(3) ? C312 C311 C316 . . . 117.0(4) ? C311 C312 C313 . . . 120.8(4) ? C311 C312 H312 . . . 119.6(4) ? C313 C312 H312 . . . 119.7(4) ? C312 C313 C314 . . . 121.6(4) ? C312 C313 H313 . . . 119.7(4) ? C314 C313 H313 . . . 118.7(5) ? C313 C314 C3141 . . . 121.1(4) ? C313 C314 C315 . . . 117.1(4) ? C3141 C314 C315 . . . 121.8(4) ? C314 C3141 H3141a . . . 109.8(5) ? C314 C3141 H3141b . . . 110.2(5) ? C314 C3141 H3141c . . . 111.5(5) ? H3141a C3141 H3141b . . . 107.9(5) ? H3141a C3141 H3141c . . . 109.3(6) ? H3141b C3141 H3141c . . . 108.1(5) ? C314 C315 C316 . . . 121.6(4) ? C314 C315 H315 . . . 119.2(4) ? C316 C315 H315 . . . 119.2(4) ? C311 C316 C315 . . . 121.8(4) ? C311 C316 H316 . . . 119.3(4) ? C315 C316 H316 . . . 118.9(4) ? C3 C321 C322 . . . 119.6(4) ? C3 C321 C326 . . . 123.2(4) ? C322 C321 C326 . . . 117.2(4) ? C321 C322 C323 . . . 121.7(4) ? C321 C322 H322 . . . 118.9(4) ? C323 C322 H322 . . . 119.4(4) ? C322 C323 C324 . . . 120.0(4) ? C322 C323 H323 . . . 119.0(5) ? C324 C323 H323 . . . 121.0(4) ? C323 C324 C3241 . . . 119.3(4) ? C323 C324 C325 . . . 118.6(4) ? C3241 C324 C325 . . . 122.0(5) ? C324 C3241 H3241a . . . 110.5(5) ? C324 C3241 H3241b . . . 110.1(5) ? C324 C3241 H3241c . . . 110.4(5) ? H3241a C3241 H3241b . . . 109.4(6) ? H3241a C3241 H3241c . . . 107.8(5) ? H3241b C3241 H3241c . . . 108.4(6) ? C324 C325 C326 . . . 121.4(5) ? C324 C325 H325 . . . 119.7(5) ? C326 C325 H325 . . . 118.9(5) ? C321 C326 C325 . . . 121.0(4) ? C321 C326 H326 . . . 118.3(4) ? C325 C326 H326 . . . 120.7(5) ? Cl1 C01 Cl2 . . . 112.4(7) ? Cl1 C01 H01a . . . 108.3(12) ? Cl1 C01 H01b . . . 108.1(12) ? Cl2 C01 H01a . . . 113.8(12) ? Cl2 C01 H01b . . . 112.7(13) ? H01a C01 H01b . . . 100.9(11) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 O11 3.052(6) . . ? Ru1 O12 3.007(4) . . ? Ru1 O13 3.111(4) . . ? Ru1 C31 3.459(5) . . ? Ru1 C32 3.565(4) . . ? Ru1 C111 3.673(3) . . ? Ru1 C116 3.899(4) . . ? Ru1 C121 3.522(3) . . ? Ru1 C122 3.985(5) . . ? Ru1 C0 3.424(3) . . ? Ru1 P2 3.7233(10) . . ? Ru1 C2 3.104(4) . . ? Ru1 H116 3.3355(5) . . ? Ru1 H122 3.7555(4) . . ? Ru1 H0a 3.6237(4) . . ? Ru1 H3141c 3.6394(4) . '4 455' ? Ru2 O13 3.063(4) . . ? Ru2 O21 3.064(4) . . ? Ru2 O22 3.047(3) . . ? Ru2 C31 3.477(5) . . ? Ru2 C33 3.670(4) . . ? Ru2 P1 3.7909(10) . . ? Ru2 C0 3.476(3) . . ? Ru2 C211 3.638(3) . . ? Ru2 C216 3.857(4) . . ? Ru2 C221 3.571(3) . . ? Ru2 C226 3.885(4) . . ? Ru2 C2 3.111(3) . . ? Ru2 H0a 3.6951(4) . . ? Ru2 H216 3.3021(4) . . ? Ru2 H226 3.4697(4) . . ? Ru2 H316 3.7115(4) . . ? Ru3 C11 3.730(6) . . ? Ru3 C12 3.360(5) . . ? Ru3 O12 4.092(5) . . ? Ru3 C13 3.233(5) . . ? Ru3 O13 4.080(4) . . ? Ru3 C21 3.979(4) . . ? Ru3 C22 3.363(4) . . ? Ru3 O22 4.091(4) . . ? Ru3 O31 3.030(4) . . ? Ru3 O32 3.065(3) . . ? Ru3 O33 3.042(4) . . ? Ru3 C3 3.372(4) . . ? Ru3 C321 3.798(4) . . ? C11 C12 2.736(7) . . ? C11 C13 2.550(8) . . ? C11 O13 2.755(7) . . ? C11 H116 2.617(5) . . ? O11 Cl2 2.979(7) . '1 455' ? C12 C1 2.805(6) . . ? C13 C21 2.556(7) . . ? C13 H216 2.657(5) . . ? O13 C21 2.924(6) . . ? O13 H214 2.669(4) . '3 767' ? O13 H215 2.638(4) . '3 767' ? O13 H216 2.555(4) . . ? C21 C22 2.732(6) . . ? C22 C1 2.723(5) . . ? C31 C32 2.764(6) . . ? C31 C33 2.820(7) . . ? C32 C33 2.937(7) . . ? C33 C2 2.981(5) . . ? O33 H226 2.537(4) . '3 766' ? P1 C112 2.811(4) . . ? P1 C116 2.816(4) . . ? P1 C122 2.791(5) . . ? P1 C126 2.806(5) . . ? P1 P2 3.0927(13) . . ? P1 H0a 2.3231(10) . . ? P1 H0b 2.3228(9) . . ? C111 C113 2.420(6) . . ? C111 C114 2.785(6) . . ? C111 C115 2.404(7) . . ? C111 C121 2.882(5) . . ? C111 C0 2.879(5) . . ? C111 H112 2.053(4) . . ? C111 H116 2.053(4) . . ? C111 H126 2.620(4) . . ? C112 C114 2.374(7) . . ? C112 C115 2.742(7) . . ? C112 C116 2.387(6) . . ? C112 H113 2.057(4) . . ? C113 C115 2.361(8) . . ? C113 C116 2.760(6) . . ? C113 H112 2.059(5) . . ? C113 H114 2.019(5) . . ? C114 C116 2.407(6) . . ? C114 H113 2.010(6) . . ? C114 H115 2.064(6) . . ? C115 H114 2.035(5) . . ? C115 H116 2.068(5) . . ? C116 H115 2.055(4) . . ? C121 C123 2.416(6) . . ? C121 C124 2.783(6) . . ? C121 C125 2.400(7) . . ? C121 C0 2.866(5) . . ? C121 H122 2.034(4) . . ? C121 H126 2.045(4) . . ? C122 C124 2.382(7) . . ? C122 C125 2.721(8) . . ? C122 C126 2.365(6) . . ? C122 H123 2.058(4) . . ? C123 C125 2.356(8) . . ? C123 C126 2.761(7) . . ? C123 H122 2.045(5) . . ? C123 H124 2.042(6) . . ? C124 C126 2.398(7) . . ? C124 H123 2.037(7) . . ? C124 H125 2.031(7) . . ? C125 H124 2.011(5) . . ? C125 H126 2.067(5) . . ? C126 H125 2.064(5) . . ? C0 C211 2.846(5) . . ? C0 C221 2.885(5) . . ? C0 H222 2.653(4) . . ? P2 C212 2.784(4) . . ? P2 C216 2.802(4) . . ? P2 C222 2.852(4) . . ? P2 C226 2.744(5) . . ? P2 H0a 2.3382(9) . . ? P2 H0b 2.3376(9) . . ? P2 H226 2.7866(9) . . ? C211 C213 2.421(6) . . ? C211 C214 2.767(6) . . ? C211 C215 2.390(6) . . ? C211 C221 2.839(5) . . ? C211 H212 2.043(4) . . ? C211 H216 2.030(4) . . ? C212 C214 2.371(7) . . ? C212 C215 2.737(7) . . ? C212 C216 2.361(6) . . ? C212 H213 2.051(4) . . ? C213 C215 2.369(7) . . ? C213 C216 2.747(6) . . ? C213 H212 2.050(5) . . ? C213 H214 2.026(5) . . ? C214 C216 2.379(6) . . ? C214 H213 2.027(5) . . ? C214 H215 2.016(5) . . ? C215 H214 2.045(5) . . ? C215 H216 2.045(5) . . ? C216 H215 2.050(4) . . ? C221 C223 2.404(6) . . ? C221 C224 2.788(6) . . ? C221 C225 2.401(6) . . ? C221 H222 2.047(4) . . ? C221 H226 2.035(4) . . ? C222 C224 2.412(6) . . ? C222 C225 2.757(7) . . ? C222 C226 2.368(6) . . ? C222 H223 2.053(4) . . ? C223 C225 2.365(7) . . ? C223 C226 2.729(6) . . ? C223 H222 2.052(5) . . ? C223 H224 2.046(5) . . ? C224 C226 2.381(7) . . ? C224 H223 2.031(5) . . ? C224 H225 2.039(6) . . ? C225 H224 2.040(5) . . ? C225 H226 2.049(5) . . ? C226 H225 2.051(5) . . ? C1 C3 2.616(5) . . ? C1 H316 2.596(3) . . ? C2 C311 2.474(5) . . ? C2 C316 2.916(5) . . ? C2 C321 2.476(5) . . ? C2 H316 2.598(3) . . ? C3 C312 2.505(6) . . ? C3 C316 2.504(5) . . ? C3 C322 2.497(5) . . ? C3 C326 2.535(6) . . ? C3 H312 2.672(4) . . ? C3 H316 2.669(3) . . ? C3 H322 2.637(4) . . ? C311 C313 2.423(6) . . ? C311 C314 2.833(6) . . ? C311 C315 2.416(6) . . ? C311 C321 2.572(5) . . ? C311 H312 2.055(4) . . ? C311 H316 2.032(4) . . ? C312 C314 2.426(6) . . ? C312 C315 2.742(6) . . ? C312 C316 2.361(6) . . ? C312 C321 2.927(6) . . ? C312 H313 2.048(5) . . ? C313 C3141 2.504(7) . . ? C313 C315 2.352(6) . . ? C313 C316 2.732(6) . . ? C313 H312 2.061(5) . . ? C314 C316 2.410(6) . . ? C314 H313 2.028(5) . . ? C314 H3141a 2.030(4) . . ? C314 H3141b 2.032(4) . . ? C314 H3141c 2.050(5) . . ? C314 H315 2.032(5) . . ? C3141 C315 2.505(7) . . ? C3141 H313 2.651(5) . . ? C3141 H315 2.667(6) . . ? C315 H3141b 2.563(5) . . ? C315 H316 2.036(5) . . ? C316 H315 2.045(4) . . ? C321 C323 2.429(6) . . ? C321 C324 2.808(6) . . ? C321 C325 2.404(6) . . ? C321 H312 2.550(4) . . ? C321 H322 2.040(4) . . ? C321 H326 2.047(4) . . ? C322 C324 2.396(6) . . ? C322 C325 2.723(7) . . ? C322 C326 2.355(7) . . ? C322 H323 2.054(4) . . ? C323 C3241 2.494(7) . . ? C323 C325 2.353(7) . . ? C323 C326 2.746(7) . . ? C323 H322 2.058(5) . . ? C324 C326 2.401(7) . . ? C324 H323 2.049(5) . . ? C324 H3241a 2.052(4) . . ? C324 H3241b 2.053(5) . . ? C324 H3241c 2.074(5) . . ? C324 H325 2.042(5) . . ? C3241 C325 2.525(8) . . ? C3241 H323 2.662(6) . . ? C3241 H325 2.695(6) . . ? C325 H3241c 2.597(5) . . ? C325 H326 2.080(5) . . ? C326 H312 2.679(5) . . ? C326 H325 2.052(5) . . ? Cl1 Cl2 2.925(7) . . ? Cl1 H01a 2.323(4) . . ? Cl1 H01b 2.314(4) . . ? Cl2 H01a 2.323(5) . . ? Cl2 H01b 2.301(5) . . ? H112 H113 2.3550(3) . . ? H112 H0b 2.2244(3) . . ? H113 H114 2.33159(14) . . ? H114 H115 2.33962(12) . . ? H115 H116 2.3764(3) . . ? H122 H123 2.34915(15) . . ? H122 H0a 2.32800(14) . . ? H123 H124 2.3561(2) . . ? H124 H125 2.3131(2) . . ? H125 H126 2.36943(15) . . ? H0a H0b 1.55135(17) . . ? H0a H222 2.34139(16) . . ? H0a H316 2.3007(3) . . ? H212 H213 2.3565(2) . . ? H213 H214 2.32953(16) . . ? H214 H215 2.32658(12) . . ? H215 H216 2.3539(2) . . ? H222 H223 2.35242(14) . . ? H223 H224 2.34199(12) . . ? H224 H225 2.34460(18) . . ? H225 H226 2.35399(14) . . ? H312 H313 2.35389(13) . . ? H3141a H3141b 1.55139(10) . . ? H3141a H3141c 1.56876(8) . . ? H3141b H3141c 1.5544(2) . . ? H3141b H315 2.36089(15) . . ? H315 H316 2.32675(13) . . ? H322 H323 2.34717(17) . . ? H3241a H3241b 1.55121(11) . . ? H3241a H3241c 1.55425(8) . . ? H3241b H3241c 1.56797(12) . . ? H3241c H325 2.39235(17) . . ? H325 H326 2.37081(18) . . ? H01a H01b 1.55131(12) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 2352.16 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 17 _reflns_limit_k_min 0 _reflns_limit_k_max 33 _reflns_limit_l_min -20 _reflns_limit_l_max 19 _reflns_number_observed ? _reflns_d_resolution_high .733 _reflns_d_resolution_low 12.932 _diffrn_reflns_av_sigmaI/netI .055 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .062 _refine_ls_wR_factor_all .053 _refine_ls_goodness_of_fit_all 1.537 _refine_ls_shift/su_mean .002 #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end