Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Bruce, M.' 'Skelton, Brian W.' 'White, Allan H.' 'Zaitseva, Natasha N.' _publ_contact_author_name 'Prof M Bruce' _publ_contact_author_address ; Department of Chemistry University of Adelaide Adelaide 5005 SOUTH AUSTRALIA ; _publ_contact_author_email MICHAEL.BRUCE@ADELAIDE.EDU.AU _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_section_title ; Synthesis of carbido and related derivatives from calcium carbide and ruthenium carbonyl clusters ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Program 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 ; ? ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_br812 _database_code_CSD 181260 _audit_creation_method Xtal3.6 _audit_creation_date 01-06-26 _audit_update_record ? # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C20.5 H19 Cl1 N2 O12 Ru4' _chemical_formula_moiety ? _chemical_formula_weight 925.11 _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 13.2174(6) _cell_length_b 14.5234(9) _cell_length_c 16.5710(7) _cell_angle_alpha 73.8590(10) _cell_angle_beta 82.8550(10) _cell_angle_gamma 68.4950(10) _cell_volume 2842.0(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 2.162 _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 2.4 _cell_measurement_theta_max 22.4 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 2.24 _exptl_crystal_description prism _exptl_crystal_size_max .26 _exptl_crystal_size_mid .14 _exptl_crystal_size_min .06 _exptl_crystal_size_rad ? _exptl_crystal_colour 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 .60 _exptl_absorpt_correction_T_max .78 _diffrn_reflns_number 59267 _reflns_number_total 29321 _reflns_Friedel_coverage 0 _reflns_number_gt 20247 _reflns_threshold_expression 'F > .00 sig(F )' _diffrn_reflns_theta_max 37.65 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .031 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .031 _refine_ls_wR_factor_ref .026 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_number_reflns 20247 _refine_ls_number_parameters 883 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .019 _refine_diff_density_min -1.23 _refine_diff_density_max 1.472 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _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 82 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 76 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cl ? 0 4 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 8 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 48 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 16 -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 .695874(15) 1.200840(14) .780428(10) .02209(14) Uani ? ? 1.00000 ? ? Ru12 .644177(14) 1.409197(13) .757049(10) .01973(13) Uani ? ? 1.00000 ? ? Ru13 .719681(13) 1.272764(13) .918648(10) .01807(12) Uani ? ? 1.00000 ? ? Ru14 .720211(14) 1.104967(13) 1.055221(10) .01881(12) Uani ? ? 1.00000 ? ? Ru21 .882280(13) .712706(13) .427027(10) .01755(12) Uani ? ? 1.00000 ? ? Ru22 .663844(14) .748707(14) .466373(11) .02229(14) Uani ? ? 1.00000 ? ? Ru23 .782228(13) .818199(13) .555270(10) .01847(12) Uani ? ? 1.00000 ? ? Ru24 .963567(14) .794566(13) .641899(10) .01985(13) Uani ? ? 1.00000 ? ? C111 .8450(2) 1.18901(18) .77638(14) .029(2) Uani ? ? 1.00000 ? ? O111 .93522(14) 1.17751(15) .76693(11) .0385(17) Uani ? ? 1.00000 ? ? C112 .7152(2) 1.06021(19) .82112(15) .034(2) Uani ? ? 1.00000 ? ? O112 .7234(2) .97660(14) .84782(12) .053(2) Uani ? ? 1.00000 ? ? C113 .6886(2) 1.1969(2) .66624(15) .035(2) Uani ? ? 1.00000 ? ? O113 .6902(2) 1.18871(17) .59991(12) .060(2) Uani ? ? 1.00000 ? ? C121 .7743(2) 1.44535(18) .74419(14) .029(2) Uani ? ? 1.00000 ? ? O121 .85215(16) 1.46346(16) .73588(13) .048(2) Uani ? ? 1.00000 ? ? C122 .64156(18) 1.42457(18) .63960(14) .0273(18) Uani ? ? 1.00000 ? ? O122 .63487(15) 1.43652(14) .56975(10) .0386(17) Uani ? ? 1.00000 ? ? C123 .5326(2) 1.53869(18) .75163(14) .0274(19) Uani ? ? 1.00000 ? ? O123 .45949(15) 1.61194(14) .74814(11) .0406(17) Uani ? ? 1.00000 ? ? C131 .8632(2) 1.28747(19) .91111(14) .029(2) Uani ? ? 1.00000 ? ? O131 .94667(15) 1.29331(17) .90889(13) .049(2) Uani ? ? 1.00000 ? ? C132 .6258(2) 1.41294(17) .89996(14) .0281(19) Uani ? ? 1.00000 ? ? O132 .57465(17) 1.48300(14) .92656(11) .0470(18) Uani ? ? 1.00000 ? ? C133 .71257(18) 1.27242(17) 1.03390(13) .0244(17) Uani ? ? 1.00000 ? ? O133 .70858(15) 1.30789(13) 1.09034(10) .0340(16) Uani ? ? 1.00000 ? ? C141 .83525(18) 1.05695(18) .98149(13) .0258(18) Uani ? ? 1.00000 ? ? O141 .91039(14) 1.01475(14) .94598(10) .0370(16) Uani ? ? 1.00000 ? ? C142 .82796(17) 1.08379(16) 1.12955(13) .0229(17) Uani ? ? 1.00000 ? ? O142 .89340(13) 1.07591(13) 1.17230(10) .0325(15) Uani ? ? 1.00000 ? ? C11 .53816(18) 1.32993(18) .77276(13) .0256(18) Uani ? ? 1.00000 ? ? C12 .52891(18) 1.25310(18) .84318(14) .0251(18) Uani ? ? 1.00000 ? ? C13 .60187(17) 1.21708(16) .91124(13) .0212(16) Uani ? ? 1.00000 ? ? O14 .59561(12) 1.14061(12) .97457(9) .0239(13) Uani ? ? 1.00000 ? ? N15 .70327(15) .95223(14) 1.10907(11) .0250(15) Uani ? ? 1.00000 ? ? C151 .8073(2) .86953(18) 1.13903(16) .034(2) Uani ? ? 1.00000 ? ? C152 .6608(2) .9206(2) 1.04624(15) .033(2) Uani ? ? 1.00000 ? ? C15 .6251(2) .96231(18) 1.18180(14) .030(2) Uani ? ? 1.00000 ? ? C16 .5354(2) 1.0648(2) 1.16302(15) .032(2) Uani ? ? 1.00000 ? ? N16 .58074(15) 1.14875(14) 1.14605(11) .0259(15) Uani ? ? 1.00000 ? ? C161 .6145(2) 1.15444(19) 1.22631(14) .032(2) Uani ? ? 1.00000 ? ? C162 .4903(2) 1.2463(2) 1.11356(16) .036(2) Uani ? ? 1.00000 ? ? C211 .83868(18) .85460(17) .37483(13) .0253(18) Uani ? ? 1.00000 ? ? O211 .81680(14) .93741(12) .33429(10) .0321(14) Uani ? ? 1.00000 ? ? C212 1.03343(18) .69071(17) .42207(13) .0237(17) Uani ? ? 1.00000 ? ? O212 1.12396(13) .67785(14) .41934(10) .0358(16) Uani ? ? 1.00000 ? ? C213 .89599(18) .65549(18) .33232(14) .0264(18) Uani ? ? 1.00000 ? ? O213 .90537(15) .62355(15) .27565(11) .0416(18) Uani ? ? 1.00000 ? ? C221 .57544(19) .8914(2) .42105(15) .031(2) Uani ? ? 1.00000 ? ? O221 .52522(15) .97427(14) .39136(12) .0449(18) Uani ? ? 1.00000 ? ? C222 .6595(2) .7212(2) .36297(16) .034(2) Uani ? ? 1.00000 ? ? O222 .65601(17) .70438(18) .29988(12) .053(2) Uani ? ? 1.00000 ? ? C223 .5470(2) .7025(2) .51894(15) .031(2) Uani ? ? 1.00000 ? ? O223 .47967(15) .67283(16) .54915(12) .0461(19) Uani ? ? 1.00000 ? ? C231 .70704(19) .96563(18) .50781(15) .0284(19) Uani ? ? 1.00000 ? ? O231 .66637(15) 1.05127(13) .47893(13) .0431(17) Uani ? ? 1.00000 ? ? C232 .66647(18) .76722(18) .60186(15) .0276(19) Uani ? ? 1.00000 ? ? O232 .61389(15) .74433(15) .66012(11) .0402(18) Uani ? ? 1.00000 ? ? C233 .7783(2) .8433(2) .66296(15) .031(2) Uani ? ? 1.00000 ? ? O233 .73278(15) .86719(17) .72287(12) .047(2) Uani ? ? 1.00000 ? ? C241 .97055(18) .86840(17) .53030(14) .0247(18) Uani ? ? 1.00000 ? ? O241 .98666(15) .91802(13) .46627(10) .0347(16) Uani ? ? 1.00000 ? ? C242 .9399(2) .91671(18) .67275(14) .0271(19) Uani ? ? 1.00000 ? ? O242 .92002(15) .99074(13) .69250(11) .0379(17) Uani ? ? 1.00000 ? ? C21 .79325(18) .61062(16) .50092(13) .0220(17) Uani ? ? 1.00000 ? ? C22 .88152(17) .59191(15) .54951(13) .0208(16) Uani ? ? 1.00000 ? ? C23 .89211(16) .67392(15) .57598(12) .0186(15) Uani ? ? 1.00000 ? ? O24 .97869(12) .65819(11) .61629(9) .0210(12) Uani ? ? 1.00000 ? ? N25 1.14320(15) .73529(15) .65710(12) .0268(16) Uani ? ? 1.00000 ? ? C251 1.1929(2) .8156(2) .62850(17) .038(2) Uani ? ? 1.00000 ? ? C252 1.2007(2) .6558(2) .61105(17) .037(2) Uani ? ? 1.00000 ? ? C25 1.1602(2) .6904(2) .74879(16) .037(2) Uani ? ? 1.00000 ? ? C26 1.0841(2) .6334(2) .78580(16) .042(2) Uani ? ? 1.00000 ? ? N26 .96892(17) .70214(16) .77610(12) .0308(18) Uani ? ? 1.00000 ? ? C261 .9383(2) .7630(2) .83986(15) .041(3) Uani ? ? 1.00000 ? ? C262 .9018(3) .6354(2) .79493(17) .047(3) Uani ? ? 1.00000 ? ? C0 .6889(3) .5516(2) 1.0622(2) .064(4) Uani ? ? 1.00000 ? ? Cl1 .76777(14) .54470(16) .97966(9) .098(2) Uani ? ? .70000 ? ? Cl2 .72628(10) .59667(10) 1.13907(9) .0722(14) Uani ? ? .70000 ? ? Cl1' .8229(2) .4843(2) .98979(15) .054(3) Uani ? ? .30000 ? ? Cl2' .7422(4) .6296(4) 1.0853(4) .145(7) Uani ? ? .30000 ? ? H11 .4918(19) 1.3470(17) .7331(14) .027(6) Uiso ? ? 1.00000 ? ? H12 .478(2) 1.2199(18) .8449(14) .032(7) Uiso ? ? 1.00000 ? ? H151a .836(2) .883(2) 1.1829(17) .048(8) Uiso ? ? 1.00000 ? ? H151b .864(2) .863(2) 1.0882(17) .052(9) Uiso ? ? 1.00000 ? ? H151c .796(2) .802(2) 1.1637(16) .041(8) Uiso ? ? 1.00000 ? ? H152a .598(2) .9717(18) 1.0277(15) .032(7) Uiso ? ? 1.00000 ? ? H152b .652(2) .8541(18) 1.0750(14) .031(7) Uiso ? ? 1.00000 ? ? H152c .714(2) .9139(19) .9978(15) .037(7) Uiso ? ? 1.00000 ? ? H15a .6627(17) .9559(16) 1.2323(13) .019(6) Uiso ? ? 1.00000 ? ? H15b .598(2) .9080(19) 1.1950(15) .035(7) Uiso ? ? 1.00000 ? ? H16a .482(2) 1.0725(18) 1.2122(15) .032(7) Uiso ? ? 1.00000 ? ? H16b .4961(17) 1.0772(16) 1.1131(13) .019(6) Uiso ? ? 1.00000 ? ? H161a .6418(19) 1.2100(18) 1.2136(14) .026(6) Uiso ? ? 1.00000 ? ? H161b .672(2) 1.0881(18) 1.2527(14) .032(7) Uiso ? ? 1.00000 ? ? H161c .552(2) 1.1663(19) 1.2660(15) .037(7) Uiso ? ? 1.00000 ? ? H162a .510(2) 1.304(2) 1.1073(17) .050(8) Uiso ? ? 1.00000 ? ? H162b .429(2) 1.249(2) 1.1551(17) .049(8) Uiso ? ? 1.00000 ? ? H162c .465(2) 1.2455(18) 1.0605(15) .034(7) Uiso ? ? 1.00000 ? ? H21 .7956(19) .5557(17) .4857(14) .025(6) Uiso ? ? 1.00000 ? ? H22 .9361(18) .5288(17) .5611(13) .024(6) Uiso ? ? 1.00000 ? ? H251a 1.157(2) .869(2) .6569(18) .060(9) Uiso ? ? 1.00000 ? ? H251b 1.181(2) .8458(18) .5688(14) .030(7) Uiso ? ? 1.00000 ? ? H251c 1.272(2) .7854(19) .6381(15) .034(7) Uiso ? ? 1.00000 ? ? H252a 1.168(2) .604(2) .6262(15) .039(7) Uiso ? ? 1.00000 ? ? H252b 1.272(2) .630(2) .6233(16) .041(8) Uiso ? ? 1.00000 ? ? H252c 1.1938(18) .6892(17) .5513(13) .023(6) Uiso ? ? 1.00000 ? ? H25a 1.148(2) .742(2) .7746(16) .047(8) Uiso ? ? 1.00000 ? ? H25b 1.231(2) .6462(19) .7583(15) .035(7) Uiso ? ? 1.00000 ? ? H26a 1.098(2) .5993(19) .8466(15) .035(7) Uiso ? ? 1.00000 ? ? H26b 1.097(2) .579(2) .7560(17) .051(8) Uiso ? ? 1.00000 ? ? H261a .866(2) .801(2) .8346(15) .038(7) Uiso ? ? 1.00000 ? ? H261b .985(2) .800(2) .8339(16) .049(8) Uiso ? ? 1.00000 ? ? H261c .947(2) .7175(18) .8958(15) .033(7) Uiso ? ? 1.00000 ? ? H262a .823(2) .681(2) .7941(16) .047(8) Uiso ? ? 1.00000 ? ? H262b .917(2) .587(2) .8524(18) .060(9) Uiso ? ? 1.00000 ? ? H262c .913(2) .598(2) .7551(15) .038(7) Uiso ? ? 1.00000 ? ? H0a .682(2) .490(2) 1.0928(18) .062(9) Uiso ? ? 1.00000 ? ? H0b .625(3) .593(3) 1.036(2) .097(13) 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 .02862(9) .02196(8) .01847(7) -.01028(7) -.00102(7) -.00722(6) Ru12 .01967(8) .01984(8) .01943(7) -.00748(6) .00085(6) -.00432(6) Ru13 .01840(8) .02078(8) .01727(7) -.00858(6) .00053(6) -.00631(6) Ru14 .01806(8) .02051(8) .01767(7) -.00656(6) .00018(6) -.00503(6) Ru21 .01733(7) .01820(7) .01712(7) -.00560(6) .00082(6) -.00578(6) Ru22 .01753(8) .02609(9) .02463(8) -.00908(7) -.00115(6) -.00625(7) Ru23 .01631(7) .01804(8) .02132(8) -.00469(6) .00193(6) -.00817(6) Ru24 .02142(8) .02077(8) .01990(7) -.00828(7) -.00010(6) -.00797(6) C111 .0340(13) .0282(12) .0227(10) -.0071(10) .0008(9) -.0082(9) O111 .0275(9) .0483(11) .0357(10) -.0094(8) .0065(8) -.0126(9) C112 .0492(16) .0302(13) .0259(11) -.0152(12) .0024(11) -.0135(10) O112 .0989(18) .0287(10) .0360(10) -.0276(11) .0055(11) -.0132(8) C113 .0491(16) .0302(13) .0266(12) -.0103(12) -.0072(11) -.0084(10) O113 .0941(18) .0567(14) .0291(10) -.0180(13) -.0143(11) -.0181(10) C121 .0325(12) .0273(12) .0277(11) -.0135(10) -.0010(9) -.0037(9) O121 .0420(11) .0577(13) .0513(12) -.0345(10) -.0010(9) -.0003(10) C122 .0241(11) .0258(11) .0286(11) -.0058(9) .0004(9) -.0062(9) O122 .0439(11) .0427(11) .0235(8) -.0103(9) -.0007(8) -.0061(8) C123 .0306(12) .0273(11) .0232(10) -.0098(10) .0001(9) -.0054(9) O123 .0386(11) .0300(9) .0423(10) .0013(8) -.0006(8) -.0101(8) C131 .0264(11) .0338(13) .0279(11) -.0134(10) -.0009(9) -.0061(10) O131 .0306(10) .0659(14) .0587(13) -.0258(10) .0008(9) -.0150(11) C132 .0330(12) .0245(11) .0246(11) -.0081(10) -.0017(9) -.0048(9) O132 .0643(14) .0335(10) .0295(9) .0033(9) -.0013(9) -.0143(8) C133 .0278(11) .0251(11) .0212(10) -.0103(9) -.0018(8) -.0052(8) O133 .0540(12) .0298(9) .0234(8) -.0178(8) -.0003(8) -.0105(7) C141 .0242(11) .0327(12) .0215(10) -.0094(9) -.0021(8) -.0084(9) O141 .0270(9) .0454(11) .0302(9) -.0012(8) .0034(7) -.0139(8) C142 .0229(10) .0233(10) .0211(9) -.0069(8) .0026(8) -.0065(8) O142 .0289(9) .0399(10) .0317(9) -.0115(8) -.0059(7) -.0120(8) C11 .0253(11) .0294(12) .0232(10) -.0112(9) -.0050(8) -.0040(9) C12 .0215(10) .0302(12) .0264(10) -.0132(9) -.0029(8) -.0046(9) C13 .0204(10) .0228(10) .0217(9) -.0093(8) .0014(8) -.0063(8) O14 .0228(8) .0275(8) .0219(7) -.0127(7) -.0028(6) -.0006(6) N15 .0268(10) .0234(9) .0243(9) -.0087(8) -.0016(7) -.0048(7) C151 .0339(13) .0236(12) .0376(13) -.0025(10) -.0065(11) -.0038(10) C152 .0424(15) .0306(13) .0331(12) -.0193(11) -.0055(11) -.0059(10) C15 .0355(13) .0300(12) .0250(11) -.0176(11) .0017(10) -.0011(9) C16 .0254(12) .0368(14) .0295(12) -.0116(10) .0045(9) -.0020(10) N16 .0220(9) .0265(10) .0232(9) -.0035(8) .0014(7) -.0042(7) C161 .0338(13) .0298(12) .0232(11) -.0024(10) .0031(10) -.0077(9) C162 .0258(12) .0332(13) .0324(12) .0038(10) .0005(10) -.0026(10) C211 .0251(11) .0265(11) .0239(10) -.0080(9) -.0010(8) -.0068(9) O211 .0381(10) .0253(8) .0266(8) -.0079(7) -.0051(7) .0008(7) C212 .0240(10) .0281(11) .0184(9) -.0075(9) .0023(8) -.0080(8) O212 .0214(8) .0535(12) .0310(9) -.0118(8) .0028(7) -.0115(8) C213 .0244(11) .0275(11) .0259(11) -.0054(9) -.0025(9) -.0090(9) O213 .0432(11) .0483(12) .0347(10) -.0054(9) -.0069(8) -.0243(9) C221 .0232(11) .0373(13) .0302(12) -.0120(10) .0016(9) -.0046(10) O221 .0369(11) .0372(11) .0472(11) -.0061(9) -.0031(9) .0019(9) C222 .0265(12) .0466(15) .0357(13) -.0172(11) -.0051(10) -.0120(12) O222 .0452(12) .0842(17) .0456(11) -.0313(12) -.0063(9) -.0293(11) C223 .0233(11) .0354(13) .0340(12) -.0108(10) -.0029(9) -.0064(10) O223 .0330(10) .0551(13) .0498(12) -.0251(10) -.0022(9) .0010(10) C231 .0230(11) .0246(11) .0375(13) -.0067(9) .0028(9) -.0114(10) O231 .0375(11) .0234(9) .0609(13) -.0046(8) .0012(9) -.0080(9) C232 .0214(11) .0297(12) .0317(12) -.0089(9) .0034(9) -.0097(10) O232 .0378(10) .0601(13) .0350(9) -.0300(10) .0149(8) -.0204(9) C233 .0276(12) .0375(13) .0341(12) -.0123(10) .0050(10) -.0208(11) O233 .0330(10) .0767(15) .0438(11) -.0184(10) .0125(8) -.0422(11) C241 .0286(11) .0212(10) .0266(10) -.0076(9) -.0016(9) -.0103(8) O241 .0497(11) .0355(10) .0266(8) -.0263(9) -.0037(8) -.0027(7) C242 .0317(12) .0294(12) .0246(10) -.0140(10) .0025(9) -.0104(9) O242 .0497(11) .0330(10) .0377(10) -.0175(9) .0062(9) -.0183(8) C21 .0250(10) .0225(10) .0223(10) -.0132(9) .0016(8) -.0058(8) C22 .0235(10) .0170(9) .0215(9) -.0068(8) .0018(8) -.0054(8) C23 .0191(9) .0195(9) .0174(9) -.0078(8) .0022(7) -.0048(7) O24 .0220(7) .0187(7) .0222(7) -.0053(6) -.0031(6) -.0065(6) N25 .0238(9) .0311(10) .0274(9) -.0096(8) -.0034(8) -.0090(8) C251 .0303(13) .0448(16) .0468(15) -.0213(12) .0015(11) -.0127(13) C252 .0224(12) .0458(16) .0444(15) -.0070(11) -.0021(10) -.0219(13) C25 .0347(14) .0428(15) .0308(12) -.0074(12) -.0105(11) -.0088(11) C26 .0547(18) .0352(14) .0284(12) -.0125(13) -.0069(12) .0007(11) N26 .0388(12) .0326(11) .0238(9) -.0169(9) .0040(8) -.0074(8) C261 .0551(18) .0494(17) .0219(11) -.0218(14) .0035(11) -.0133(11) C262 .069(2) .0491(17) .0331(14) -.0369(16) .0136(14) -.0098(13) C0 .070(2) .0413(18) .076(2) -.0202(17) -.032(2) .0075(17) Cl1 .0835(11) .1612(18) .0580(8) -.0615(12) .0218(8) -.0258(10) Cl2 .0528(7) .0601(8) .0981(10) .0137(6) -.0207(7) -.0488(8) Cl1' .0759(19) .0648(17) .0345(12) -.0426(16) .0069(12) -.0105(12) Cl2' .103(3) .105(3) .262(7) -.011(3) -.006(4) -.135(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 . . 2.7699(3) ? Ru11 Ru13 . . 2.8613(3) ? Ru11 C111 . . 1.909(3) ? Ru11 C112 . . 1.894(3) ? Ru11 C113 . . 1.924(3) ? Ru11 C11 . . 2.224(2) ? Ru11 C12 . . 2.273(2) ? Ru11 C13 . . 2.387(2) ? Ru12 Ru13 . . 2.8910(2) ? Ru12 C121 . . 1.946(3) ? Ru12 C122 . . 1.900(2) ? Ru12 C123 . . 1.904(2) ? Ru12 C132 . . 2.364(2) ? Ru12 C11 . . 2.069(3) ? Ru13 Ru14 . . 2.8259(2) ? Ru13 C131 . . 1.970(3) ? Ru13 C132 . . 1.917(2) ? Ru13 C133 . . 1.899(2) ? Ru13 C13 . . 2.030(3) ? Ru14 C133 . . 2.324(3) ? Ru14 C141 . . 1.878(2) ? Ru14 C142 . . 1.883(2) ? Ru14 O14 . . 2.0746(16) ? Ru14 N15 . . 2.232(2) ? Ru14 N16 . . 2.2474(18) ? Ru21 Ru22 . . 2.7656(3) ? Ru21 Ru23 . . 2.8702(3) ? Ru21 C211 . . 1.895(2) ? Ru21 C212 . . 1.899(2) ? Ru21 C213 . . 1.931(3) ? Ru21 C21 . . 2.235(2) ? Ru21 C22 . . 2.2859(19) ? Ru21 C23 . . 2.383(2) ? Ru22 Ru23 . . 2.8627(3) ? Ru22 C221 . . 1.950(2) ? Ru22 C222 . . 1.876(3) ? Ru22 C223 . . 1.923(3) ? Ru22 C232 . . 2.340(3) ? Ru22 C21 . . 2.0894(18) ? Ru23 Ru24 . . 2.8111(3) ? Ru23 C231 . . 1.972(2) ? Ru23 C232 . . 1.925(3) ? Ru23 C233 . . 1.909(3) ? Ru23 C23 . . 2.0275(18) ? Ru24 C233 . . 2.297(2) ? Ru24 C241 . . 1.872(2) ? Ru24 C242 . . 1.888(3) ? Ru24 O24 . . 2.0735(17) ? Ru24 N25 . . 2.230(2) ? Ru24 N26 . . 2.2500(18) ? C111 O111 . . 1.139(3) ? C112 O112 . . 1.139(3) ? C113 O113 . . 1.135(3) ? C121 O121 . . 1.136(4) ? C122 O122 . . 1.132(3) ? C123 O123 . . 1.138(3) ? C131 O131 . . 1.133(4) ? C132 O132 . . 1.165(3) ? C133 O133 . . 1.174(3) ? C141 O141 . . 1.148(3) ? C142 O142 . . 1.139(3) ? C11 C12 . . 1.401(3) ? C11 H11 . . .88(2) ? C12 C13 . . 1.431(3) ? C12 H12 . . .95(3) ? C13 O14 . . 1.319(2) ? N15 C151 . . 1.486(3) ? N15 C152 . . 1.486(4) ? N15 C15 . . 1.490(3) ? C151 H151a . . .96(3) ? C151 H151b . . 1.06(3) ? C151 H151c . . 1.01(3) ? C152 H152a . . .91(2) ? C152 H152b . . .99(3) ? C152 H152c . . 1.00(2) ? C15 C16 . . 1.503(3) ? C15 H15a . . .99(2) ? C15 H15b . . .94(3) ? C16 N16 . . 1.493(4) ? C16 H16a . . 1.01(2) ? C16 H16b . . .97(2) ? N16 C161 . . 1.487(3) ? N16 C162 . . 1.490(3) ? C161 H161a . . .96(3) ? C161 H161b . . 1.00(2) ? C161 H161c . . .98(2) ? C162 H162a . . .94(3) ? C162 H162b . . .99(3) ? C162 H162c . . .98(3) ? C211 O211 . . 1.151(3) ? C212 O212 . . 1.139(3) ? C213 O213 . . 1.133(3) ? C221 O221 . . 1.139(3) ? C222 O222 . . 1.148(4) ? C223 O223 . . 1.130(4) ? C231 O231 . . 1.144(3) ? C232 O232 . . 1.162(3) ? C233 O233 . . 1.165(3) ? C241 O241 . . 1.150(3) ? C242 O242 . . 1.140(3) ? C21 C22 . . 1.401(3) ? C21 H21 . . .89(3) ? C22 C23 . . 1.435(4) ? C22 H22 . . .92(2) ? C23 O24 . . 1.312(3) ? N25 C251 . . 1.482(4) ? N25 C252 . . 1.481(4) ? N25 C25 . . 1.487(3) ? C251 H251a . . .96(3) ? C251 H251b . . .97(2) ? C251 H251c . . .98(2) ? C252 H252a . . .96(3) ? C252 H252b . . .90(3) ? C252 H252c . . .97(2) ? C25 C26 . . 1.499(5) ? C25 H25a . . .92(3) ? C25 H25b . . .93(2) ? C26 N26 . . 1.483(3) ? C26 H26a . . 1.00(2) ? C26 H26b . . 1.00(3) ? N26 C261 . . 1.487(4) ? N26 C262 . . 1.489(5) ? C261 H261a . . .91(2) ? C261 H261b . . .94(3) ? C261 H261c . . .97(2) ? C262 H262a . . 1.00(2) ? C262 H262b . . 1.01(3) ? C262 H262c . . .93(3) ? C0 Cl1 . . 1.617(4) ? C0 Cl2 . . 1.776(5) ? C0 Cl1' . . 2.095(4) ? C0 Cl2' . . 1.679(8) ? C0 H0a . . .93(3) ? C0 H0b . . .91(3) ? 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 . . . 61.755(7) ? Ru12 Ru11 C111 . . . 87.16(8) ? Ru12 Ru11 C112 . . . 166.65(7) ? Ru12 Ru11 C113 . . . 99.56(8) ? Ru12 Ru11 C11 . . . 47.42(8) ? Ru12 Ru11 C12 . . . 75.52(7) ? Ru12 Ru11 C13 . . . 81.66(6) ? Ru13 Ru11 C111 . . . 74.58(8) ? Ru13 Ru11 C112 . . . 107.75(8) ? Ru13 Ru11 C113 . . . 159.42(9) ? Ru13 Ru11 C11 . . . 81.07(7) ? Ru13 Ru11 C12 . . . 72.83(7) ? Ru13 Ru11 C13 . . . 44.37(7) ? C111 Ru11 C112 . . . 98.18(11) ? C111 Ru11 C113 . . . 97.18(11) ? C111 Ru11 C11 . . . 134.57(11) ? C111 Ru11 C12 . . . 147.33(11) ? C111 Ru11 C13 . . . 115.37(9) ? C112 Ru11 C113 . . . 91.93(11) ? C112 Ru11 C11 . . . 125.84(11) ? C112 Ru11 C12 . . . 93.85(10) ? C112 Ru11 C13 . . . 85.01(9) ? C113 Ru11 C11 . . . 92.42(9) ? C113 Ru11 C12 . . . 112.71(11) ? C113 Ru11 C13 . . . 147.42(11) ? C11 Ru11 C12 . . . 36.28(8) ? C11 Ru11 C13 . . . 64.30(7) ? C12 Ru11 C13 . . . 35.66(8) ? Ru11 Ru12 Ru13 . . . 60.677(7) ? Ru11 Ru12 C121 . . . 111.46(7) ? Ru11 Ru12 C122 . . . 88.53(8) ? Ru11 Ru12 C123 . . . 147.09(9) ? Ru11 Ru12 C132 . . . 98.14(6) ? Ru11 Ru12 C11 . . . 52.31(6) ? Ru13 Ru12 C121 . . . 88.95(6) ? Ru13 Ru12 C122 . . . 146.83(7) ? Ru13 Ru12 C123 . . . 119.76(7) ? Ru13 Ru12 C132 . . . 41.27(5) ? Ru13 Ru12 C11 . . . 82.88(6) ? C121 Ru12 C122 . . . 91.65(11) ? C121 Ru12 C123 . . . 101.38(11) ? C121 Ru12 C132 . . . 90.64(10) ? C121 Ru12 C11 . . . 163.76(9) ? C122 Ru12 C123 . . . 92.61(9) ? C122 Ru12 C132 . . . 171.62(8) ? C122 Ru12 C11 . . . 87.64(11) ? C123 Ru12 C132 . . . 79.03(8) ? C123 Ru12 C11 . . . 94.86(11) ? C132 Ru12 C11 . . . 92.41(10) ? Ru11 Ru13 Ru12 . . . 57.567(7) ? Ru11 Ru13 Ru14 . . . 101.108(9) ? Ru11 Ru13 C131 . . . 109.91(8) ? Ru11 Ru13 C132 . . . 107.26(8) ? Ru11 Ru13 C133 . . . 154.45(8) ? Ru11 Ru13 C13 . . . 55.32(6) ? Ru12 Ru13 Ru14 . . . 152.128(10) ? Ru12 Ru13 C131 . . . 96.85(6) ? Ru12 Ru13 C132 . . . 54.45(7) ? Ru12 Ru13 C133 . . . 140.67(6) ? Ru12 Ru13 C13 . . . 84.98(5) ? Ru14 Ru13 C131 . . . 108.11(6) ? Ru14 Ru13 C132 . . . 129.10(7) ? Ru14 Ru13 C133 . . . 54.77(7) ? Ru14 Ru13 C13 . . . 67.37(5) ? C131 Ru13 C132 . . . 100.76(11) ? C131 Ru13 C133 . . . 87.90(11) ? C131 Ru13 C13 . . . 160.90(10) ? C132 Ru13 C133 . . . 86.26(9) ? C132 Ru13 C13 . . . 95.77(11) ? C133 Ru13 C13 . . . 102.76(10) ? Ru13 Ru14 C133 . . . 41.87(5) ? Ru13 Ru14 C141 . . . 72.46(6) ? Ru13 Ru14 C142 . . . 108.04(7) ? Ru13 Ru14 O14 . . . 69.44(5) ? Ru13 Ru14 N15 . . . 151.75(5) ? Ru13 Ru14 N16 . . . 111.77(4) ? C133 Ru14 C141 . . . 101.17(10) ? C133 Ru14 C142 . . . 80.28(9) ? C133 Ru14 O14 . . . 95.42(8) ? C133 Ru14 N15 . . . 163.98(7) ? C133 Ru14 N16 . . . 83.94(8) ? C141 Ru14 C142 . . . 86.40(10) ? C141 Ru14 O14 . . . 96.52(9) ? C141 Ru14 N15 . . . 93.83(9) ? C141 Ru14 N16 . . . 174.88(10) ? C142 Ru14 O14 . . . 175.22(8) ? C142 Ru14 N15 . . . 95.22(9) ? C142 Ru14 N16 . . . 94.80(8) ? O14 Ru14 N15 . . . 88.37(7) ? O14 Ru14 N16 . . . 82.63(7) ? N15 Ru14 N16 . . . 81.11(7) ? Ru22 Ru21 Ru23 . . . 61.020(7) ? Ru22 Ru21 C211 . . . 85.65(7) ? Ru22 Ru21 C212 . . . 168.48(7) ? Ru22 Ru21 C213 . . . 99.34(7) ? Ru22 Ru21 C21 . . . 47.96(5) ? Ru22 Ru21 C22 . . . 75.93(5) ? Ru22 Ru21 C23 . . . 81.79(5) ? Ru23 Ru21 C211 . . . 72.91(7) ? Ru23 Ru21 C212 . . . 108.30(8) ? Ru23 Ru21 C213 . . . 159.62(7) ? Ru23 Ru21 C21 . . . 80.33(6) ? Ru23 Ru21 C22 . . . 72.48(6) ? Ru23 Ru21 C23 . . . 44.20(5) ? C211 Ru21 C212 . . . 95.44(10) ? C211 Ru21 C213 . . . 101.88(10) ? C211 Ru21 C21 . . . 133.52(9) ? C211 Ru21 C22 . . . 145.33(9) ? C211 Ru21 C23 . . . 113.42(9) ? C212 Ru21 C213 . . . 91.67(11) ? C212 Ru21 C21 . . . 129.24(8) ? C212 Ru21 C22 . . . 97.22(8) ? C212 Ru21 C23 . . . 87.28(8) ? C213 Ru21 C21 . . . 90.28(10) ? C213 Ru21 C22 . . . 109.84(9) ? C213 Ru21 C23 . . . 144.63(8) ? C21 Ru21 C22 . . . 36.09(9) ? C21 Ru21 C23 . . . 64.10(9) ? C22 Ru21 C23 . . . 35.72(9) ? Ru21 Ru22 Ru23 . . . 61.294(7) ? Ru21 Ru22 C221 . . . 111.67(8) ? Ru21 Ru22 C222 . . . 84.92(8) ? Ru21 Ru22 C223 . . . 151.17(6) ? Ru21 Ru22 C232 . . . 97.08(6) ? Ru21 Ru22 C21 . . . 52.59(7) ? Ru23 Ru22 C221 . . . 88.03(9) ? Ru23 Ru22 C222 . . . 142.40(9) ? Ru23 Ru22 C223 . . . 121.95(9) ? Ru23 Ru22 C232 . . . 41.93(7) ? Ru23 Ru22 C21 . . . 82.87(8) ? C221 Ru22 C222 . . . 89.93(11) ? C221 Ru22 C223 . . . 97.16(10) ? C221 Ru22 C232 . . . 94.40(10) ? C221 Ru22 C21 . . . 164.23(11) ? C222 Ru22 C223 . . . 95.56(13) ? C222 Ru22 C232 . . . 174.16(11) ? C222 Ru22 C21 . . . 89.47(10) ? C223 Ru22 C232 . . . 80.03(11) ? C223 Ru22 C21 . . . 98.58(9) ? C232 Ru22 C21 . . . 87.43(8) ? Ru21 Ru23 Ru22 . . . 57.686(7) ? Ru21 Ru23 Ru24 . . . 101.973(7) ? Ru21 Ru23 C231 . . . 112.04(7) ? Ru21 Ru23 C232 . . . 104.57(8) ? Ru21 Ru23 C233 . . . 153.00(6) ? Ru21 Ru23 C23 . . . 55.04(6) ? Ru22 Ru23 Ru24 . . . 153.303(7) ? Ru22 Ru23 C231 . . . 96.40(9) ? Ru22 Ru23 C232 . . . 54.34(8) ? Ru22 Ru23 C233 . . . 138.48(9) ? Ru22 Ru23 C23 . . . 85.75(7) ? Ru24 Ru23 C231 . . . 108.10(9) ? Ru24 Ru23 C232 . . . 125.94(7) ? Ru24 Ru23 C233 . . . 54.25(7) ? Ru24 Ru23 C23 . . . 67.71(7) ? C231 Ru23 C232 . . . 104.14(10) ? C231 Ru23 C233 . . . 89.66(10) ? C231 Ru23 C23 . . . 162.76(9) ? C232 Ru23 C233 . . . 84.31(12) ? C232 Ru23 C23 . . . 91.04(9) ? C233 Ru23 C23 . . . 100.09(9) ? Ru23 Ru24 C233 . . . 42.42(7) ? Ru23 Ru24 C241 . . . 69.99(8) ? Ru23 Ru24 C242 . . . 109.00(7) ? Ru23 Ru24 O24 . . . 69.34(4) ? Ru23 Ru24 N25 . . . 149.93(6) ? Ru23 Ru24 N26 . . . 113.90(7) ? C233 Ru24 C241 . . . 99.96(9) ? C233 Ru24 C242 . . . 81.63(11) ? C233 Ru24 O24 . . . 94.18(9) ? C233 Ru24 N25 . . . 165.38(8) ? C233 Ru24 N26 . . . 84.34(8) ? C241 Ru24 C242 . . . 87.03(10) ? C241 Ru24 O24 . . . 96.93(9) ? C241 Ru24 N25 . . . 94.00(8) ? C241 Ru24 N26 . . . 175.68(9) ? C242 Ru24 O24 . . . 174.70(9) ? C242 Ru24 N25 . . . 94.86(10) ? C242 Ru24 N26 . . . 93.27(9) ? O24 Ru24 N25 . . . 88.39(7) ? O24 Ru24 N26 . . . 83.05(7) ? N25 Ru24 N26 . . . 81.68(7) ? Ru11 C111 O111 . . . 172.7(2) ? Ru11 C112 O112 . . . 177.3(2) ? Ru11 C113 O113 . . . 175.4(2) ? Ru12 C121 O121 . . . 177.7(2) ? Ru12 C122 O122 . . . 176.70(19) ? Ru12 C123 O123 . . . 173.8(3) ? Ru13 C131 O131 . . . 177.8(2) ? Ru12 C132 Ru13 . . . 84.27(9) ? Ru12 C132 O132 . . . 126.12(15) ? Ru13 C132 O132 . . . 149.61(18) ? Ru13 C133 Ru14 . . . 83.36(10) ? Ru13 C133 O133 . . . 154.9(2) ? Ru14 C133 O133 . . . 121.70(15) ? Ru14 C141 O141 . . . 169.84(17) ? Ru14 C142 O142 . . . 176.4(2) ? Ru11 C11 Ru12 . . . 80.28(8) ? Ru11 C11 C12 . . . 73.79(12) ? Ru11 C11 H11 . . . 122.4(15) ? Ru12 C11 C12 . . . 126.5(2) ? Ru12 C11 H11 . . . 118.2(17) ? C12 C11 H11 . . . 115.3(17) ? Ru11 C12 C11 . . . 69.93(12) ? Ru11 C12 C13 . . . 76.51(12) ? Ru11 C12 H12 . . . 121.1(14) ? C11 C12 C13 . . . 120.4(3) ? C11 C12 H12 . . . 121.0(13) ? C13 C12 H12 . . . 118.5(13) ? Ru11 C13 Ru13 . . . 80.31(7) ? Ru11 C13 C12 . . . 67.83(12) ? Ru11 C13 O14 . . . 125.53(15) ? Ru13 C13 C12 . . . 125.17(17) ? Ru13 C13 O14 . . . 115.59(16) ? C12 C13 O14 . . . 119.2(2) ? Ru14 O14 C13 . . . 107.53(16) ? Ru14 N15 C151 . . . 113.36(17) ? Ru14 N15 C152 . . . 111.27(13) ? Ru14 N15 C15 . . . 106.70(15) ? C151 N15 C152 . . . 107.1(2) ? C151 N15 C15 . . . 108.69(16) ? C152 N15 C15 . . . 109.6(2) ? N15 C151 H151a . . . 111.1(14) ? N15 C151 H151b . . . 109.3(13) ? N15 C151 H151c . . . 111.1(15) ? H151a C151 H151b . . . 109(3) ? H151a C151 H151c . . . 106(2) ? H151b C151 H151c . . . 110(2) ? N15 C152 H152a . . . 107(2) ? N15 C152 H152b . . . 106.8(16) ? N15 C152 H152c . . . 109.0(19) ? H152a C152 H152b . . . 114(2) ? H152a C152 H152c . . . 109(2) ? H152b C152 H152c . . . 111(2) ? N15 C15 C16 . . . 110.63(17) ? N15 C15 H15a . . . 110.3(12) ? N15 C15 H15b . . . 109.1(15) ? C16 C15 H15a . . . 108.2(12) ? C16 C15 H15b . . . 111.9(13) ? H15a C15 H15b . . . 107(2) ? C15 C16 N16 . . . 110.5(2) ? C15 C16 H16a . . . 111.1(12) ? C15 C16 H16b . . . 112.7(13) ? N16 C16 H16a . . . 107.3(18) ? N16 C16 H16b . . . 105.6(15) ? H16a C16 H16b . . . 109(2) ? Ru14 N16 C16 . . . 103.81(14) ? Ru14 N16 C161 . . . 113.41(14) ? Ru14 N16 C162 . . . 115.76(13) ? C16 N16 C161 . . . 109.48(18) ? C16 N16 C162 . . . 106.9(2) ? C161 N16 C162 . . . 107.1(2) ? N16 C161 H161a . . . 107.6(14) ? N16 C161 H161b . . . 110.0(17) ? N16 C161 H161c . . . 110.1(18) ? H161a C161 H161b . . . 111(2) ? H161a C161 H161c . . . 110(2) ? H161b C161 H161c . . . 107.8(18) ? N16 C162 H162a . . . 112.0(16) ? N16 C162 H162b . . . 106.9(13) ? N16 C162 H162c . . . 109.7(13) ? H162a C162 H162b . . . 109(3) ? H162a C162 H162c . . . 111(2) ? H162b C162 H162c . . . 108(2) ? Ru21 C211 O211 . . . 171.8(2) ? Ru21 C212 O212 . . . 179.7(2) ? Ru21 C213 O213 . . . 178.2(2) ? Ru22 C221 O221 . . . 177.2(2) ? Ru22 C222 O222 . . . 179.4(3) ? Ru22 C223 O223 . . . 178.1(2) ? Ru23 C231 O231 . . . 177.9(2) ? Ru22 C232 Ru23 . . . 83.72(8) ? Ru22 C232 O232 . . . 127.5(2) ? Ru23 C232 O232 . . . 148.6(3) ? Ru23 C233 Ru24 . . . 83.33(9) ? Ru23 C233 O233 . . . 152.6(2) ? Ru24 C233 O233 . . . 124.0(2) ? Ru24 C241 O241 . . . 169.2(3) ? Ru24 C242 O242 . . . 176.4(2) ? Ru21 C21 Ru22 . . . 79.44(7) ? Ru21 C21 C22 . . . 73.95(14) ? Ru21 C21 H21 . . . 121.5(15) ? Ru22 C21 C22 . . . 126.36(18) ? Ru22 C21 H21 . . . 120.6(14) ? C22 C21 H21 . . . 113.0(14) ? Ru21 C22 C21 . . . 69.97(11) ? Ru21 C22 C23 . . . 75.84(11) ? Ru21 C22 H22 . . . 121.5(13) ? C21 C22 C23 . . . 119.81(17) ? C21 C22 H22 . . . 120.8(18) ? C23 C22 H22 . . . 119.1(18) ? Ru21 C23 Ru23 . . . 80.76(6) ? Ru21 C23 C22 . . . 68.44(11) ? Ru21 C23 O24 . . . 124.69(14) ? Ru23 C23 C22 . . . 125.09(15) ? Ru23 C23 O24 . . . 115.09(17) ? C22 C23 O24 . . . 119.82(16) ? Ru24 O24 C23 . . . 107.86(12) ? Ru24 N25 C251 . . . 113.55(13) ? Ru24 N25 C252 . . . 112.48(17) ? Ru24 N25 C25 . . . 105.48(14) ? C251 N25 C252 . . . 107.0(2) ? C251 N25 C25 . . . 108.6(2) ? C252 N25 C25 . . . 109.64(18) ? N25 C251 H251a . . . 109(2) ? N25 C251 H251b . . . 109.2(18) ? N25 C251 H251c . . . 109.9(16) ? H251a C251 H251b . . . 107(2) ? H251a C251 H251c . . . 112(3) ? H251b C251 H251c . . . 109(2) ? N25 C252 H252a . . . 108.9(15) ? N25 C252 H252b . . . 109(2) ? N25 C252 H252c . . . 107.3(14) ? H252a C252 H252b . . . 112(2) ? H252a C252 H252c . . . 111(2) ? H252b C252 H252c . . . 108(2) ? N25 C25 C26 . . . 110.6(3) ? N25 C25 H25a . . . 109.0(15) ? N25 C25 H25b . . . 110.1(15) ? C26 C25 H25a . . . 109.8(18) ? C26 C25 H25b . . . 109.4(17) ? H25a C25 H25b . . . 108(3) ? C25 C26 N26 . . . 111.4(2) ? C25 C26 H26a . . . 111.1(18) ? C25 C26 H26b . . . 108.6(17) ? N26 C26 H26a . . . 109.2(13) ? N26 C26 H26b . . . 108.7(16) ? H26a C26 H26b . . . 108(2) ? Ru24 N26 C26 . . . 103.44(14) ? Ru24 N26 C261 . . . 114.84(15) ? Ru24 N26 C262 . . . 114.43(17) ? C26 N26 C261 . . . 109.9(2) ? C26 N26 C262 . . . 106.8(2) ? C261 N26 C262 . . . 107.1(2) ? N26 C261 H261a . . . 107(2) ? N26 C261 H261b . . . 109.1(17) ? N26 C261 H261c . . . 109.7(17) ? H261a C261 H261b . . . 116(2) ? H261a C261 H261c . . . 107(2) ? H261b C261 H261c . . . 108(2) ? N26 C262 H262a . . . 107.9(19) ? N26 C262 H262b . . . 111(2) ? N26 C262 H262c . . . 112.1(18) ? H262a C262 H262b . . . 108(2) ? H262a C262 H262c . . . 108(2) ? H262b C262 H262c . . . 109(2) ? Cl1 C0 Cl2 . . . 116.1(3) ? Cl1 C0 H0a . . . 114.6(18) ? Cl1 C0 H0b . . . 99(2) ? Cl2 C0 H0a . . . 103(2) ? Cl2 C0 H0b . . . 115(3) ? Cl1' C0 Cl2' . . . 95.5(3) ? Cl1' C0 H0a . . . 94.5(18) ? Cl1' C0 H0b . . . 119(2) ? Cl2' C0 H0a . . . 132(2) ? Cl2' C0 H0b . . . 106(3) ? H0a C0 H0b . . . 109(3) ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _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 1780 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 22 _reflns_limit_k_min -22 _reflns_limit_k_max 24 _reflns_limit_l_min -27 _reflns_limit_l_max 28 _reflns_number_observed ? _reflns_d_resolution_high .582 _reflns_d_resolution_low 15.862 _diffrn_reflns_av_sigmaI/netI .095 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .06 _refine_ls_wR_factor_all .029 _refine_ls_goodness_of_fit_all .959 _refine_ls_shift/su_mean .002 #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_br820a _database_code_CSD 181261 _audit_creation_method Xtal3.6 _audit_creation_date 02-02-14 _audit_update_record ? # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C15 H4 O11 Ru4' _chemical_formula_moiety ? _chemical_formula_weight 764.47 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M C_m_c_21 _symmetry_space_group_name_Hall c_2c_-2 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,1/2+z -x,+y,+z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,+z 1/2+x,1/2-y,1/2+z _cell_length_a 11.337(2) _cell_length_b 13.456(2) _cell_length_c 12.805(2) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 1953.4(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 2.599 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 5900 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 20.4 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 3.09 _exptl_crystal_description needle _exptl_crystal_size_max .3 _exptl_crystal_size_mid .1 _exptl_crystal_size_min .08 _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 .69 _exptl_absorpt_correction_T_max .86 _diffrn_reflns_number 14802 _reflns_number_total 1733 _reflns_Friedel_coverage .922 _reflns_number_gt 1631 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 31.25 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .051 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .05 _refine_ls_wR_factor_ref .107 _refine_ls_goodness_of_fit_ref 1.61 _refine_ls_number_reflns 1592 _refine_ls_number_parameters 151 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .01 _refine_diff_density_min -2.038 _refine_diff_density_max 1.384 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack xabs refined' _refine_ls_abs_structure_Flack .07(18) # 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 60 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 16 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 44 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 16 -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 1.16927(7) .26033(7) .50000 .0200(4) Uani ? ? 1.00000 ? ? Ru2 1.00000 .34390(10) .36288(13) .0185(5) Uani ? ? 1.00000 ? ? Ru3 1.00000 .11847(10) .54715(14) .0240(7) Uani ? ? 1.00000 ? ? C11 1.2598(11) .3380(10) .5986(10) .021(5) Uani ? ? 1.00000 ? ? O11 1.3070(11) .3808(8) .6607(8) .027(5) Uani ? ? 1.00000 ? ? C12 1.2959(17) .2523(12) .4025(16) .034(8) Uani ? ? 1.00000 ? ? O12 1.3686(18) .2499(14) .3421(16) .062(11) Uani ? ? 1.00000 ? ? C13 1.209(3) .1321(13) .5665(17) .052(12) Uani ? ? 1.00000 ? ? O13 1.2759(14) .0790(11) .6020(15) .054(9) Uani ? ? 1.00000 ? ? C21 1.00000 .315(2) .2091(18) .031(9) Uani ? ? 1.00000 ? ? O21 1.00000 .2943(14) .1293(13) .031(7) Uani ? ? 1.00000 ? ? C22 1.1209(17) .4399(16) .3536(13) .044(9) Uani ? ? 1.00000 ? ? O22 1.1882(18) .5018(14) .3468(13) .062(9) Uani ? ? 1.00000 ? ? C31 1.00000 .0736(15) .6840(16) .023(7) Uani ? ? 1.00000 ? ? O31 1.00000 .041(2) .7627(18) .053(12) Uani ? ? 1.00000 ? ? C32 1.00000 -.0105(16) .500(2) .037(10) Uani ? ? 1.00000 ? ? O32 1.00000 -.0974(12) .4810(15) .043(10) Uani ? ? 1.00000 ? ? C1 1.00000 .3526(16) .5274(15) .025(8) Uani ? ? 1.00000 ? ? C2 1.00000 .2709(12) .5943(14) .018(7) Uani ? ? 1.00000 ? ? C3 1.0603(11) .1821(11) .3907(9) .022(5) Uani ? ? 1.00000 ? ? H1 1.00000 .41533 .55759 .02900 Uiso ? ? 1.00000 ? ? H2 1.00000 .28730 .66943 .02300 Uiso ? ? 1.00000 ? ? H3 1.10160 .14569 .33793 .03700 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 .0154(4) .0271(4) .0176(4) -.0009(3) .0005(3) -.0015(4) Ru2 .0223(6) .0165(5) .0166(5) .00000 .00000 .0021(4) Ru3 .0433(9) .0139(6) .0147(5) .00000 .00000 .0009(5) C11 .016(5) .023(5) .023(5) -.002(4) -.010(4) .003(4) O11 .025(5) .028(5) .027(5) -.003(3) -.010(4) .002(4) C12 .032(7) .028(6) .042(9) -.012(5) .010(7) -.004(6) O12 .053(9) .070(11) .064(12) -.025(7) .022(8) -.039(9) C13 .092(18) .018(6) .046(11) -.004(8) -.021(11) .005(6) O13 .044(8) .037(7) .081(11) -.015(6) -.020(8) .027(7) C21 .015(7) .043(11) .036(10) .00000 .00000 .011(9) O21 .032(7) .037(9) .023(6) .00000 .00000 -.006(6) C22 .043(8) .063(12) .025(6) -.026(9) .004(6) .013(7) O22 .078(11) .059(9) .048(8) -.044(9) -.021(8) .018(7) C31 .022(8) .028(8) .018(7) .00000 .00000 -.001(6) O31 .056(11) .070(13) .035(11) .00000 .00000 .001(10) C32 .069(14) .019(9) .021(7) .00000 .00000 -.011(7) O32 .083(15) .008(6) .038(9) .00000 .00000 -.001(6) C1 .034(9) .023(8) .020(8) .00000 .00000 -.005(6) C2 .020(7) .011(6) .022(7) .00000 .00000 .002(6) C3 .017(5) .032(6) .017(5) .008(4) -.002(4) .003(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 . . 2.8338(14) ? Ru1 Ru3 . . 2.7732(14) ? Ru1 C11 . . 1.934(13) ? Ru1 C12 . . 1.91(2) ? Ru1 C13 . . 1.98(2) ? Ru1 C1 . . 2.312(12) ? Ru1 C2 . . 2.272(10) ? Ru1 C3 . . 2.143(12) ? Ru2 C21 . . 2.01(2) ? Ru2 C22 . . 1.89(2) ? Ru2 C1 . . 2.11(2) ? Ru2 C3 . . 2.310(15) ? Ru2 C22 . 3 1.89(2) ? Ru2 C3 . 3 2.310(15) ? Ru3 C13 . . 2.39(3) ? Ru3 C31 . . 1.85(2) ? Ru3 C32 . . 1.84(2) ? Ru3 C2 . . 2.138(16) ? Ru3 C3 . . 2.283(12) ? Ru3 C13 . 3 2.39(3) ? Ru3 C3 . 3 2.283(12) ? C11 O11 . . 1.118(17) ? C12 O12 . . 1.13(3) ? C13 O13 . . 1.14(3) ? C21 O21 . . 1.06(3) ? C22 O22 . . 1.13(3) ? C31 O31 . . 1.10(3) ? C32 O32 . . 1.19(3) ? C1 C2 . . 1.39(3) ? C1 H1 . . .93 ? C2 H2 . . .986 ? C3 H3 . . .957 ? C3 C3 . 3 1.366(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 Ru2 Ru1 Ru3 . . . 86.53(4) ? Ru2 Ru1 C11 . . . 123.4(4) ? Ru2 Ru1 C12 . . . 97.3(6) ? Ru2 Ru1 C13 . . . 140.1(8) ? Ru2 Ru1 C1 . . . 47.1(5) ? Ru2 Ru1 C2 . . . 74.5(4) ? Ru2 Ru1 C3 . . . 53.1(4) ? Ru3 Ru1 C11 . . . 126.6(4) ? Ru3 Ru1 C12 . . . 128.7(5) ? Ru3 Ru1 C13 . . . 57.4(9) ? Ru3 Ru1 C1 . . . 76.3(4) ? Ru3 Ru1 C2 . . . 48.9(4) ? Ru3 Ru1 C3 . . . 53.5(3) ? C11 Ru1 C12 . . . 93.4(7) ? C11 Ru1 C13 . . . 94.0(8) ? C11 Ru1 C1 . . . 92.9(6) ? C11 Ru1 C2 . . . 93.9(5) ? C11 Ru1 C3 . . . 176.2(5) ? C12 Ru1 C13 . . . 93.6(10) ? C12 Ru1 C1 . . . 139.0(7) ? C12 Ru1 C2 . . . 171.2(7) ? C12 Ru1 C3 . . . 88.8(6) ? C13 Ru1 C1 . . . 126.3(10) ? C13 Ru1 C2 . . . 91.0(9) ? C13 Ru1 C3 . . . 89.0(8) ? C1 Ru1 C2 . . . 35.4(6) ? C1 Ru1 C3 . . . 83.4(6) ? C2 Ru1 C3 . . . 83.7(5) ? Ru1 Ru2 C21 . . . 122.0(4) ? Ru1 Ru2 C22 . . . 79.6(6) ? Ru1 Ru2 C1 . . . 53.4(3) ? Ru1 Ru2 C3 . . . 47.9(3) ? Ru1 Ru2 Ru1 . . 3 85.25(5) ? Ru1 Ru2 C22 . . 3 143.4(5) ? Ru1 Ru2 C3 . . 3 74.4(3) ? C21 Ru2 C22 . . . 94.1(7) ? C21 Ru2 C1 . . . 171.9(9) ? C21 Ru2 C3 . . . 88.2(8) ? C21 Ru2 Ru1 . . 3 122.0(4) ? C21 Ru2 C22 . . 3 94.1(7) ? C21 Ru2 C3 . . 3 88.2(8) ? C22 Ru2 C1 . . . 91.4(6) ? C22 Ru2 C3 . . . 116.1(7) ? C22 Ru2 Ru1 . . 3 143.4(5) ? C22 Ru2 C22 . . 3 93.1(9) ? C22 Ru2 C3 . . 3 150.5(7) ? C1 Ru2 C3 . . . 84.2(6) ? C1 Ru2 Ru1 . . 3 53.4(3) ? C1 Ru2 C22 . . 3 91.4(6) ? C1 Ru2 C3 . . 3 84.2(6) ? C3 Ru2 Ru1 . . 3 74.4(3) ? C3 Ru2 C22 . . 3 150.5(7) ? C3 Ru2 C3 . . 3 34.4(4) ? Ru1 Ru2 C22 3 . 3 79.6(6) ? Ru1 Ru2 C3 3 . 3 47.9(3) ? C22 Ru2 C3 3 . 3 116.1(7) ? Ru1 Ru3 C13 . . . 44.2(4) ? Ru1 Ru3 C31 . . . 115.5(4) ? Ru1 Ru3 C32 . . . 125.5(4) ? Ru1 Ru3 C2 . . . 53.2(2) ? Ru1 Ru3 C3 . . . 49.0(3) ? Ru1 Ru3 Ru1 . . 3 87.57(5) ? Ru1 Ru3 C13 . . 3 131.0(4) ? Ru1 Ru3 C3 . . 3 76.0(3) ? C13 Ru3 C31 . . . 85.8(5) ? C13 Ru3 C32 . . . 96.1(4) ? C13 Ru3 C2 . . . 84.1(4) ? C13 Ru3 C3 . . . 76.4(6) ? C13 Ru3 Ru1 . . 3 131.0(4) ? C13 Ru3 C13 . . 3 165.2(7) ? C13 Ru3 C3 . . 3 111.0(6) ? C31 Ru3 C32 . . . 90.0(10) ? C31 Ru3 C2 . . . 92.6(8) ? C31 Ru3 C3 . . . 162.1(3) ? C31 Ru3 Ru1 . . 3 115.5(4) ? C31 Ru3 C13 . . 3 85.8(5) ? C31 Ru3 C3 . . 3 162.1(3) ? C32 Ru3 C2 . . . 177.4(10) ? C32 Ru3 C3 . . . 94.0(9) ? C32 Ru3 Ru1 . . 3 125.5(4) ? C32 Ru3 C13 . . 3 96.1(4) ? C32 Ru3 C3 . . 3 94.0(9) ? C2 Ru3 C3 . . . 83.6(6) ? C2 Ru3 Ru1 . . 3 53.2(2) ? C2 Ru3 C13 . . 3 84.1(4) ? C2 Ru3 C3 . . 3 83.6(6) ? C3 Ru3 Ru1 . . 3 76.0(3) ? C3 Ru3 C13 . . 3 111.0(6) ? C3 Ru3 C3 . . 3 34.8(4) ? Ru1 Ru3 C13 3 . 3 44.2(4) ? Ru1 Ru3 C3 3 . 3 49.0(3) ? C13 Ru3 C3 3 . 3 76.4(6) ? Ru1 C11 O11 . . . 175.3(12) ? Ru1 C12 O12 . . . 177.4(18) ? Ru1 C13 Ru3 . . . 78.3(10) ? Ru1 C13 O13 . . . 151(2) ? Ru3 C13 O13 . . . 131.0(18) ? Ru2 C21 O21 . . . 176(2) ? Ru2 C22 O22 . . . 176(2) ? Ru3 C31 O31 . . . 175(2) ? Ru3 C32 O32 . . . 173(2) ? Ru1 C1 Ru2 . . . 79.6(5) ? Ru1 C1 C2 . . . 70.7(7) ? Ru1 C1 H1 . . . 123.5 ? Ru1 C1 Ru1 . . 3 112.2(9) ? Ru2 C1 C2 . . . 124.8(14) ? Ru2 C1 H1 . . . 117.8 ? Ru2 C1 Ru1 . . 3 79.6(5) ? C2 C1 H1 . . . 117.4 ? C2 C1 Ru1 . . 3 70.7(7) ? H1 C1 Ru1 . . 3 123.5(4) ? Ru1 C2 Ru3 . . . 77.9(5) ? Ru1 C2 C1 . . . 73.9(7) ? Ru1 C2 H2 . . . 122.2 ? Ru1 C2 Ru1 . . 3 115.3(8) ? Ru3 C2 C1 . . . 125.6(14) ? Ru3 C2 H2 . . . 119.4 ? Ru3 C2 Ru1 . . 3 77.9(5) ? C1 C2 H2 . . . 115.0 ? C1 C2 Ru1 . . 3 73.9(7) ? H2 C2 Ru1 . . 3 122.2 ? Ru1 C3 Ru2 . . . 79.0(5) ? Ru1 C3 Ru3 . . . 77.5(4) ? Ru1 C3 H3 . . . 115.5 ? Ru1 C3 C3 . . 3 125.2(9) ? Ru2 C3 Ru3 . . . 113.6(5) ? Ru2 C3 H3 . . . 121.2 ? Ru2 C3 C3 . . 3 72.8(8) ? Ru3 C3 H3 . . . 125.0 ? Ru3 C3 C3 . . 3 72.6 ? H3 C3 C3 . . 3 119.3 ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _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 1432 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 16 _reflns_limit_k_min 0 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 18 _reflns_number_observed ? _reflns_d_resolution_high .685 _reflns_d_resolution_low 8.655 _diffrn_reflns_av_sigmaI/netI .024 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _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 .058 _refine_ls_wR_factor_all .139 _refine_ls_goodness_of_fit_all 2.04 _refine_ls_shift/su_mean .002 #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_br824 _database_code_CSD 181262 _audit_creation_method Xtal3.6 _audit_creation_date 01-08-15 _audit_update_record ? # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C19 H4 O15 Ru6' _chemical_formula_moiety ? _chemical_formula_weight 1078.65 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C_1_2/c_1 _symmetry_space_group_name_Hall -c_2yc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,1/2-z -x,-y,-z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 16.9560(9) _cell_length_b 9.4025(5) _cell_length_c 32.929(3) _cell_angle_alpha 90.00000 _cell_angle_beta 93.0790(10) _cell_angle_gamma 90.00000 _cell_volume 5242.3(6) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 2.733 _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 1.2 _cell_measurement_theta_max 18.8 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 3.441 _exptl_crystal_description prism _exptl_crystal_size_max .28 _exptl_crystal_size_mid .24 _exptl_crystal_size_min .13 _exptl_crystal_size_rad ? _exptl_crystal_colour 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 .58 _exptl_absorpt_correction_T_max .84 _diffrn_reflns_number 52942 _reflns_number_total 13654 _reflns_Friedel_coverage 0 _reflns_number_gt 11689 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.54 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .042 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 56 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .038 _refine_ls_wR_factor_ref .071 _refine_ls_goodness_of_fit_ref 1.242 _refine_ls_number_reflns 11414 _refine_ls_number_parameters 378 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .021 _refine_diff_density_min -1.907 _refine_diff_density_max 2.674 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _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 ? 0 152 .002 .002 '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' O ? 0 120 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 48 -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 .216122(16) .51871(3) .090272(9) .01181(11) Uani ? ? 1.00000 ? ? Ru2 .057610(16) .44281(3) .098008(9) .01176(11) Uani ? ? 1.00000 ? ? Ru3 .105281(17) .24096(3) .164226(9) .01253(11) Uani ? ? 1.00000 ? ? Ru4 .268244(16) .32091(3) .155203(9) .01257(11) Uani ? ? 1.00000 ? ? Ru5 .165478(17) .22997(3) .083215(9) .01247(11) Uani ? ? 1.00000 ? ? Ru6 .150488(17) .53279(3) .171093(9) .01208(11) Uani ? ? 1.00000 ? ? C .1626(2) .3794(4) .12749(11) .0129(13) Uani ? ? 1.00000 ? ? C11 .2273(2) .7169(4) .08435(13) .0184(15) Uani ? ? 1.00000 ? ? O11 .2326(2) .8375(4) .07869(13) .0331(18) Uani ? ? 1.00000 ? ? C12 .2967(2) .4910(5) .05359(13) .0205(16) Uani ? ? 1.00000 ? ? O12 .3450(2) .4735(5) .03105(13) .035(2) Uani ? ? 1.00000 ? ? C21 .0002(2) .6160(4) .09020(12) .0166(14) Uani ? ? 1.00000 ? ? O21 -.0343(2) .7180(4) .08398(13) .0292(16) Uani ? ? 1.00000 ? ? C22 -.0357(2) .3333(4) .08910(13) .0198(16) Uani ? ? 1.00000 ? ? O22 -.0905(2) .2641(4) .08253(12) .0314(17) Uani ? ? 1.00000 ? ? C31 -.0002(3) .2701(5) .18088(16) .026(2) Uani ? ? 1.00000 ? ? O31 -.0615(2) .2873(6) .19304(16) .046(2) Uani ? ? 1.00000 ? ? C32 .1480(3) .1873(4) .21631(14) .0214(17) Uani ? ? 1.00000 ? ? O32 .1688(2) .1511(4) .24835(11) .0273(15) Uani ? ? 1.00000 ? ? C33 .0929(3) .0446(5) .14914(14) .0213(17) Uani ? ? 1.00000 ? ? O33 .0843(2) -.0739(4) .14465(12) .0308(17) Uani ? ? 1.00000 ? ? C41 .3111(2) .3228(4) .20999(13) .0193(16) Uani ? ? 1.00000 ? ? O41 .3387(2) .3250(4) .24221(11) .0299(17) Uani ? ? 1.00000 ? ? C42 .3544(3) .4383(5) .13887(14) .0230(18) Uani ? ? 1.00000 ? ? O42 .4123(2) .4971(5) .13510(13) .0343(18) Uani ? ? 1.00000 ? ? C43 .3148(2) .1398(4) .14294(13) .0191(16) Uani ? ? 1.00000 ? ? O43 .3461(2) .0356(4) .13735(12) .0273(16) Uani ? ? 1.00000 ? ? C51 .1053(3) .0719(5) .06346(14) .0230(18) Uani ? ? 1.00000 ? ? O51 .0660(3) -.0167(4) .05009(13) .0339(18) Uani ? ? 1.00000 ? ? C52 .2502(3) .1678(5) .05278(12) .0196(16) Uani ? ? 1.00000 ? ? O52 .3032(2) .1337(5) .03453(12) .0321(18) Uani ? ? 1.00000 ? ? C61 .0512(2) .6255(5) .17767(14) .0224(18) Uani ? ? 1.00000 ? ? O61 -.0061(2) .6792(5) .18603(13) .0345(19) Uani ? ? 1.00000 ? ? C62 .1641(3) .5042(4) .22830(13) .0206(16) Uani ? ? 1.00000 ? ? O62 .1705(2) .4911(4) .26271(10) .0287(16) Uani ? ? 1.00000 ? ? C63 .2121(2) .7040(5) .17248(12) .0192(16) Uani ? ? 1.00000 ? ? O63 .2476(2) .8061(4) .17596(11) .0315(17) Uani ? ? 1.00000 ? ? C1 .1049(2) .3586(4) .04231(11) .0156(14) Uani ? ? 1.00000 ? ? C2 .1272(2) .5017(4) .04545(12) .0171(14) Uani ? ? 1.00000 ? ? C3 .1070(3) .6118(5) .01339(13) .0211(17) Uani ? ? 1.00000 ? ? H1 .073(4) .319(7) .023(2) .026(16) Uiso ? ? 1.00000 ? ? H3a .052(4) .586(8) -.009(2) .04(2) Uiso ? ? 1.00000 ? ? H3b .147(3) .617(6) -.0049(17) .015(13) Uiso ? ? 1.00000 ? ? H3c .098(4) .713(7) .0257(19) .024(15) 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 .01050(11) .01205(12) .01290(11) -.00084(8) .00084(8) .00110(8) Ru2 .00980(11) .01217(12) .01323(11) .00049(8) -.00013(8) .00057(8) Ru3 .01167(12) .01148(11) .01456(12) -.00038(8) .00185(9) .00159(9) Ru4 .01019(11) .01209(12) .01532(12) .00049(8) -.00032(9) .00158(9) Ru5 .01276(12) .01103(11) .01363(12) .00076(8) .00091(9) -.00087(8) Ru6 .01262(12) .01103(11) .01255(11) .00029(8) .00038(9) -.00067(8) C .0106(13) .0116(13) .0165(14) .0014(10) .0010(10) .0011(11) C11 .0170(15) .0159(15) .0227(17) -.0007(12) .0032(13) .0022(13) O11 .0346(19) .0197(15) .045(2) -.0019(13) -.0030(16) .0034(14) C12 .0160(15) .0256(18) .0199(16) -.0006(13) -.0001(13) -.0044(14) O12 .0270(17) .046(2) .0319(19) -.0033(16) .0122(14) -.0045(16) C21 .0146(14) .0148(14) .0205(16) .0026(11) .0021(12) .0023(12) O21 .0267(16) .0180(14) .043(2) .0079(12) .0039(14) .0066(14) C22 .0201(16) .0182(16) .0208(16) -.0002(13) -.0005(13) .0074(13) O22 .0237(16) .037(2) .0327(18) -.0116(14) -.0041(13) .0043(15) C31 .0204(18) .027(2) .031(2) .0044(15) .0090(16) .0052(17) O31 .0231(18) .056(3) .061(3) .0098(18) .0189(19) .020(2) C32 .0244(18) .0169(16) .0230(18) .0036(13) .0012(14) .0045(13) O32 .0350(18) .0232(15) .0232(15) -.0016(13) -.0040(13) .0067(12) C33 .0208(17) .0176(16) .0256(19) -.0005(13) .0006(14) .0017(14) O33 .039(2) .0129(13) .040(2) -.0025(12) .0025(16) .0006(13) C41 .0190(16) .0203(17) .0183(16) .0009(13) -.0009(13) .0015(13) O41 .037(2) .0294(18) .0232(15) -.0002(14) -.0045(14) -.0014(13) C42 .0188(17) .0235(19) .026(2) -.0058(14) -.0030(14) .0072(15) O42 .0207(15) .039(2) .042(2) -.0098(14) -.0035(14) .0163(17) C43 .0141(14) .0172(16) .0263(18) -.0017(11) .0039(13) .0027(14) O43 .0243(15) .0204(14) .0375(19) .0068(11) .0032(13) .0001(13) C51 .028(2) .0186(17) .0229(18) -.0060(14) .0054(15) -.0073(14) O51 .041(2) .0241(16) .036(2) -.0156(15) -.0002(16) -.0115(14) C52 .0215(17) .0204(17) .0172(15) .0007(13) .0030(13) -.0011(13) O52 .0262(17) .040(2) .0311(18) .0091(15) .0106(14) -.0078(15) C61 .0161(16) .026(2) .0245(19) .0010(14) .0007(14) -.0031(15) O61 .0232(16) .042(2) .039(2) .0096(15) .0038(14) -.0094(17) C62 .029(2) .0146(15) .0183(16) -.0008(13) .0014(14) -.0019(13) O62 .046(2) .0224(15) .0172(13) -.0030(14) .0007(13) .0018(11) C63 .0178(16) .0239(17) .0160(15) -.0006(13) .0003(12) -.0016(13) O63 .037(2) .0301(17) .0270(17) -.0176(15) -.0011(14) -.0011(14) C1 .0163(14) .0176(15) .0130(13) -.0005(11) .0006(11) -.0022(12) C2 .0112(13) .0223(16) .0177(15) .0019(12) -.0002(11) .0010(13) C3 .0243(18) .0200(17) .0187(16) .0015(14) -.0019(14) .0066(13) # 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 . . 2.8056(4) ? Ru1 Ru4 . . 2.9340(4) ? Ru1 Ru5 . . 2.8532(4) ? Ru1 Ru6 . . 2.9423(5) ? Ru1 C . . 2.040(3) ? Ru1 C11 . . 1.884(4) ? Ru1 C12 . . 1.890(4) ? Ru1 C2 . . 2.059(4) ? Ru2 Ru3 . . 2.9699(4) ? Ru2 Ru5 . . 2.7718(4) ? Ru2 Ru6 . . 2.9293(4) ? Ru2 C . . 2.069(3) ? Ru2 C21 . . 1.907(4) ? Ru2 C22 . . 1.898(4) ? Ru2 C1 . . 2.189(4) ? Ru2 C2 . . 2.217(4) ? Ru3 Ru4 . . 2.8943(4) ? Ru3 Ru5 . . 2.9088(5) ? Ru3 Ru6 . . 2.8547(4) ? Ru3 C . . 2.056(3) ? Ru3 C31 . . 1.919(5) ? Ru3 C32 . . 1.894(4) ? Ru3 C33 . . 1.921(4) ? Ru4 Ru5 . . 2.9905(4) ? Ru4 Ru6 . . 2.8882(4) ? Ru4 C . . 2.042(3) ? Ru4 C41 . . 1.908(4) ? Ru4 C42 . . 1.930(5) ? Ru4 C43 . . 1.929(4) ? Ru5 C . . 2.028(3) ? Ru5 C51 . . 1.898(4) ? Ru5 C52 . . 1.889(4) ? Ru5 C1 . . 2.046(4) ? Ru6 C . . 2.053(3) ? Ru6 C61 . . 1.918(4) ? Ru6 C62 . . 1.904(4) ? Ru6 C63 . . 1.918(4) ? C11 O11 . . 1.153(5) ? C12 O12 . . 1.146(6) ? C21 O21 . . 1.137(5) ? C22 O22 . . 1.144(6) ? C31 O31 . . 1.145(7) ? C32 O32 . . 1.146(6) ? C33 O33 . . 1.132(5) ? C41 O41 . . 1.136(5) ? C42 O42 . . 1.140(6) ? C43 O43 . . 1.133(5) ? C51 O51 . . 1.140(6) ? C52 O52 . . 1.152(6) ? C61 O61 . . 1.142(6) ? C62 O62 . . 1.139(5) ? C63 O63 . . 1.135(6) ? C1 C2 . . 1.400(6) ? C1 H1 . . .90(6) ? C2 C3 . . 1.505(6) ? C3 H3a . . 1.18(7) ? C3 H3b . . .93(6) ? C3 H3c . . 1.05(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 Ru4 . . . 91.439(12) ? Ru2 Ru1 Ru5 . . . 58.650(10) ? Ru2 Ru1 Ru6 . . . 61.223(10) ? Ru2 Ru1 C . . . 47.36(9) ? Ru2 Ru1 C11 . . . 111.32(12) ? Ru2 Ru1 C12 . . . 138.76(13) ? Ru2 Ru1 C2 . . . 51.47(11) ? Ru4 Ru1 Ru5 . . . 62.209(10) ? Ru4 Ru1 Ru6 . . . 58.878(10) ? Ru4 Ru1 C . . . 44.08(9) ? Ru4 Ru1 C11 . . . 132.38(13) ? Ru4 Ru1 C12 . . . 100.27(13) ? Ru4 Ru1 C2 . . . 130.82(12) ? Ru5 Ru1 Ru6 . . . 89.409(12) ? Ru5 Ru1 C . . . 45.28(10) ? Ru5 Ru1 C11 . . . 164.62(12) ? Ru5 Ru1 C12 . . . 92.37(14) ? Ru5 Ru1 C2 . . . 70.26(12) ? Ru6 Ru1 C . . . 44.21(10) ? Ru6 Ru1 C11 . . . 95.41(13) ? Ru6 Ru1 C12 . . . 154.95(12) ? Ru6 Ru1 C2 . . . 110.73(11) ? C Ru1 C11 . . . 138.39(16) ? C Ru1 C12 . . . 130.98(17) ? C Ru1 C2 . . . 92.78(15) ? C11 Ru1 C12 . . . 89.43(19) ? C11 Ru1 C2 . . . 94.39(17) ? C12 Ru1 C2 . . . 93.32(16) ? Ru1 Ru2 Ru3 . . . 90.283(11) ? Ru1 Ru2 Ru5 . . . 61.532(10) ? Ru1 Ru2 Ru6 . . . 61.689(11) ? Ru1 Ru2 C . . . 46.50(10) ? Ru1 Ru2 C21 . . . 104.76(11) ? Ru1 Ru2 C22 . . . 156.78(13) ? Ru1 Ru2 C1 . . . 67.68(10) ? Ru1 Ru2 C2 . . . 46.59(9) ? Ru3 Ru2 Ru5 . . . 60.760(11) ? Ru3 Ru2 Ru6 . . . 57.878(10) ? Ru3 Ru2 C . . . 43.78(10) ? Ru3 Ru2 C21 . . . 139.58(12) ? Ru3 Ru2 C22 . . . 87.62(13) ? Ru3 Ru2 C1 . . . 106.66(10) ? Ru3 Ru2 C2 . . . 126.70(10) ? Ru5 Ru2 Ru6 . . . 91.273(12) ? Ru5 Ru2 C . . . 46.79(10) ? Ru5 Ru2 C21 . . . 158.33(12) ? Ru5 Ru2 C22 . . . 97.68(13) ? Ru5 Ru2 C1 . . . 46.92(10) ? Ru5 Ru2 C2 . . . 70.08(11) ? Ru6 Ru2 C . . . 44.49(10) ? Ru6 Ru2 C21 . . . 96.43(12) ? Ru6 Ru2 C22 . . . 133.70(13) ? Ru6 Ru2 C1 . . . 126.02(10) ? Ru6 Ru2 C2 . . . 106.49(10) ? C Ru2 C21 . . . 136.80(15) ? C Ru2 C22 . . . 127.27(16) ? C Ru2 C1 . . . 86.83(14) ? C Ru2 C2 . . . 87.58(14) ? C21 Ru2 C22 . . . 91.58(17) ? C21 Ru2 C1 . . . 113.75(16) ? C21 Ru2 C2 . . . 88.30(16) ? C22 Ru2 C1 . . . 90.80(16) ? C22 Ru2 C2 . . . 119.31(17) ? C1 Ru2 C2 . . . 37.06(15) ? Ru2 Ru3 Ru4 . . . 88.988(11) ? Ru2 Ru3 Ru5 . . . 56.252(10) ? Ru2 Ru3 Ru6 . . . 60.347(10) ? Ru2 Ru3 C . . . 44.11(9) ? Ru2 Ru3 C31 . . . 84.10(15) ? Ru2 Ru3 C32 . . . 155.61(13) ? Ru2 Ru3 C33 . . . 113.76(13) ? Ru4 Ru3 Ru5 . . . 62.038(10) ? Ru4 Ru3 Ru6 . . . 60.310(10) ? Ru4 Ru3 C . . . 44.87(9) ? Ru4 Ru3 C31 . . . 154.43(15) ? Ru4 Ru3 C32 . . . 80.86(14) ? Ru4 Ru3 C33 . . . 108.34(13) ? Ru5 Ru3 Ru6 . . . 90.048(12) ? Ru5 Ru3 C . . . 44.18(10) ? Ru5 Ru3 C31 . . . 130.21(15) ? Ru5 Ru3 C32 . . . 133.23(14) ? Ru5 Ru3 C33 . . . 76.55(14) ? Ru6 Ru3 C . . . 45.95(10) ? Ru6 Ru3 C31 . . . 95.19(14) ? Ru6 Ru3 C32 . . . 95.51(13) ? Ru6 Ru3 C33 . . . 165.85(14) ? C Ru3 C31 . . . 123.69(17) ? C Ru3 C32 . . . 122.10(16) ? C Ru3 C33 . . . 120.33(17) ? C31 Ru3 C32 . . . 95.5(2) ? C31 Ru3 C33 . . . 96.9(2) ? C32 Ru3 C33 . . . 90.54(19) ? Ru1 Ru4 Ru3 . . . 89.288(11) ? Ru1 Ru4 Ru5 . . . 57.569(10) ? Ru1 Ru4 Ru6 . . . 60.703(10) ? Ru1 Ru4 C . . . 44.01(10) ? Ru1 Ru4 C41 . . . 140.12(13) ? Ru1 Ru4 C42 . . . 68.75(13) ? Ru1 Ru4 C43 . . . 121.18(13) ? Ru3 Ru4 Ru5 . . . 59.219(10) ? Ru3 Ru4 Ru6 . . . 59.166(10) ? Ru3 Ru4 C . . . 45.27(10) ? Ru3 Ru4 C41 . . . 102.85(13) ? Ru3 Ru4 C42 . . . 156.67(13) ? Ru3 Ru4 C43 . . . 101.29(12) ? Ru5 Ru4 Ru6 . . . 87.810(11) ? Ru5 Ru4 C . . . 42.52(10) ? Ru5 Ru4 C41 . . . 158.13(13) ? Ru5 Ru4 C42 . . . 111.11(14) ? Ru5 Ru4 C43 . . . 78.99(12) ? Ru6 Ru4 C . . . 45.30(10) ? Ru6 Ru4 C41 . . . 93.10(13) ? Ru6 Ru4 C42 . . . 101.38(13) ? Ru6 Ru4 C43 . . . 160.31(12) ? C Ru4 C41 . . . 134.45(16) ? C Ru4 C42 . . . 112.37(16) ? C Ru4 C43 . . . 120.22(15) ? C41 Ru4 C42 . . . 90.15(19) ? C41 Ru4 C43 . . . 93.84(18) ? C42 Ru4 C43 . . . 97.01(18) ? Ru1 Ru5 Ru2 . . . 59.818(11) ? Ru1 Ru5 Ru3 . . . 90.595(12) ? Ru1 Ru5 Ru4 . . . 60.221(10) ? Ru1 Ru5 C . . . 45.63(10) ? Ru1 Ru5 C51 . . . 157.98(14) ? Ru1 Ru5 C52 . . . 95.94(13) ? Ru1 Ru5 C1 . . . 68.24(11) ? Ru2 Ru5 Ru3 . . . 62.988(10) ? Ru2 Ru5 Ru4 . . . 90.925(12) ? Ru2 Ru5 C . . . 48.05(9) ? Ru2 Ru5 C51 . . . 106.14(14) ? Ru2 Ru5 C52 . . . 147.66(13) ? Ru2 Ru5 C1 . . . 51.38(11) ? Ru3 Ru5 Ru4 . . . 58.742(11) ? Ru3 Ru5 C . . . 44.98(10) ? Ru3 Ru5 C51 . . . 97.67(14) ? Ru3 Ru5 C52 . . . 144.32(12) ? Ru3 Ru5 C1 . . . 113.22(11) ? Ru4 Ru5 C . . . 42.90(9) ? Ru4 Ru5 C51 . . . 140.83(14) ? Ru4 Ru5 C52 . . . 94.68(12) ? Ru4 Ru5 C1 . . . 127.12(11) ? C Ru5 C51 . . . 139.11(17) ? C Ru5 C52 . . . 130.15(16) ? C Ru5 C1 . . . 91.88(14) ? C51 Ru5 C52 . . . 89.2(2) ? C51 Ru5 C1 . . . 89.75(17) ? C52 Ru5 C1 . . . 101.73(16) ? Ru1 Ru6 Ru2 . . . 57.088(11) ? Ru1 Ru6 Ru3 . . . 89.891(11) ? Ru1 Ru6 Ru4 . . . 60.419(10) ? Ru1 Ru6 C . . . 43.86(10) ? Ru1 Ru6 C61 . . . 119.97(14) ? Ru1 Ru6 C62 . . . 148.94(14) ? Ru1 Ru6 C63 . . . 80.05(12) ? Ru2 Ru6 Ru3 . . . 61.775(10) ? Ru2 Ru6 Ru4 . . . 89.904(12) ? Ru2 Ru6 C . . . 44.93(9) ? Ru2 Ru6 C61 . . . 77.74(13) ? Ru2 Ru6 C62 . . . 143.42(13) ? Ru2 Ru6 C63 . . . 122.01(12) ? Ru3 Ru6 Ru4 . . . 60.524(10) ? Ru3 Ru6 C . . . 46.05(10) ? Ru3 Ru6 C61 . . . 102.25(14) ? Ru3 Ru6 C62 . . . 87.72(12) ? Ru3 Ru6 C63 . . . 162.17(13) ? Ru4 Ru6 C . . . 45.00(9) ? Ru4 Ru6 C61 . . . 162.42(14) ? Ru4 Ru6 C62 . . . 91.92(13) ? Ru4 Ru6 C63 . . . 101.65(13) ? C Ru6 C61 . . . 121.29(16) ? C Ru6 C62 . . . 125.53(16) ? C Ru6 C63 . . . 122.09(16) ? C61 Ru6 C62 . . . 90.7(2) ? C61 Ru6 C63 . . . 95.53(19) ? C62 Ru6 C63 . . . 93.33(18) ? Ru1 C Ru2 . . . 86.14(13) ? Ru1 C Ru3 . . . 178.2(2) ? Ru1 C Ru4 . . . 91.91(13) ? Ru1 C Ru5 . . . 89.09(14) ? Ru1 C Ru6 . . . 91.93(14) ? Ru2 C Ru3 . . . 92.10(13) ? Ru2 C Ru4 . . . 178.0(2) ? Ru2 C Ru5 . . . 85.16(13) ? Ru2 C Ru6 . . . 90.59(13) ? Ru3 C Ru4 . . . 89.85(14) ? Ru3 C Ru5 . . . 90.84(13) ? Ru3 C Ru6 . . . 88.01(14) ? Ru4 C Ru5 . . . 94.59(14) ? Ru4 C Ru6 . . . 89.71(13) ? Ru5 C Ru6 . . . 175.55(18) ? Ru1 C11 O11 . . . 176.4(4) ? Ru1 C12 O12 . . . 179.3(4) ? Ru2 C21 O21 . . . 177.3(4) ? Ru2 C22 O22 . . . 177.2(4) ? Ru3 C31 O31 . . . 176.1(5) ? Ru3 C32 O32 . . . 175.3(4) ? Ru3 C33 O33 . . . 172.4(4) ? Ru4 C41 O41 . . . 178.0(4) ? Ru4 C42 O42 . . . 167.8(4) ? Ru4 C43 O43 . . . 175.6(4) ? Ru5 C51 O51 . . . 175.3(4) ? Ru5 C52 O52 . . . 177.9(4) ? Ru6 C61 O61 . . . 172.6(4) ? Ru6 C62 O62 . . . 177.5(4) ? Ru6 C63 O63 . . . 175.4(4) ? Ru2 C1 Ru5 . . . 81.70(13) ? Ru2 C1 C2 . . . 72.6(2) ? Ru2 C1 H1 . . . 121(4) ? Ru5 C1 C2 . . . 113.3(3) ? Ru5 C1 H1 . . . 119(4) ? C2 C1 H1 . . . 127(4) ? Ru1 C2 Ru2 . . . 81.94(14) ? Ru1 C2 C1 . . . 108.2(3) ? Ru1 C2 C3 . . . 125.4(3) ? Ru2 C2 C1 . . . 70.4(2) ? Ru2 C2 C3 . . . 127.5(3) ? C1 C2 C3 . . . 124.0(3) ? C2 C3 H3a . . . 116(4) ? C2 C3 H3b . . . 110(3) ? C2 C3 H3c . . . 113(3) ? H3a C3 H3b . . . 101(5) ? H3a C3 H3c . . . 108(5) ? H3b C3 H3c . . . 109(5) ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _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 4016 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 29 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min -56 _reflns_limit_l_max 56 _reflns_number_observed ? _reflns_d_resolution_high .583 _reflns_d_resolution_low 16.387 _diffrn_reflns_av_sigmaI/netI .042 _diffrn_reflns_theta_min 1.24 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970' _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .053 _refine_ls_wR_factor_all .094 _refine_ls_goodness_of_fit_all 1.504 _refine_ls_shift/su_mean .001 #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end ######################################## # # # CIF generated by the Xtal System # # # ######################################## #============================================================================== data_br826 _database_code_CSD 181263 _audit_creation_method Xtal3.6 _audit_creation_date 01-08-24 _audit_update_record ? # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C100 H64 Cl4 N2 O24 P4 Ru10' _chemical_formula_moiety ? _chemical_formula_weight 2954.01 _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 12.3130(10) _cell_length_b 18.211(2) _cell_length_c 23.540(2) _cell_angle_alpha 101.622(2) _cell_angle_beta 94.226(2) _cell_angle_gamma 94.918(2) _cell_volume 5128.7(8) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.913 _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 1.8 _cell_measurement_theta_max 24.1 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.668 _exptl_crystal_description tablet _exptl_crystal_size_max .32 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .13 _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 .56 _exptl_absorpt_correction_T_max .73 _diffrn_reflns_number 103731 _reflns_number_total 37560 _reflns_Friedel_coverage 0 _reflns_number_gt 27340 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 32.69 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 35 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .052 _refine_ls_wR_factor_ref .073 _refine_ls_goodness_of_fit_ref 1.217 _refine_ls_number_reflns 27340 _refine_ls_number_parameters 1297 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .037 _refine_diff_density_min -2.188 _refine_diff_density_max 3.87 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _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 ? 0 200 .002 .002 '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' Cl ? 0 8 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 48 .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 20 -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 -.13801(3) .12369(2) .159477(16) .01884(14) Uani ? ? 1.00000 ? ? Ru2 -.23241(3) .18504(2) .268968(16) .01985(14) Uani ? ? 1.00000 ? ? Ru3 -.02534(3) .27439(2) .310667(14) .01468(12) Uani ? ? 1.00000 ? ? Ru4 .17870(3) .36209(2) .358533(15) .01720(13) Uani ? ? 1.00000 ? ? Ru5 .28373(3) .28378(2) .257199(15) .01620(13) Uani ? ? 1.00000 ? ? Ru6 .07093(3) .207323(19) .207993(14) .01424(12) Uani ? ? 1.00000 ? ? Ru7 -.14033(3) .28700(2) .204773(15) .01720(13) Uani ? ? 1.00000 ? ? Ru8 -.03246(3) .10076(2) .263988(16) .01819(14) Uani ? ? 1.00000 ? ? Ru9 .10751(3) .36617(2) .235930(16) .01729(13) Uani ? ? 1.00000 ? ? Ru10 .16556(3) .20381(2) .335206(15) .01687(13) Uani ? ? 1.00000 ? ? C11 -.0852(4) .1020(3) .0854(2) .030(2) Uani ? ? 1.00000 ? ? O11 -.0552(4) .0932(3) .0399(2) .051(2) Uani ? ? 1.00000 ? ? C12 -.2784(4) .0804(3) .1252(2) .028(2) Uani ? ? 1.00000 ? ? O12 -.3623(4) .0524(3) .1032(2) .045(2) Uani ? ? 1.00000 ? ? C13 -.0986(5) .0293(3) .1868(2) .028(2) Uani ? ? 1.00000 ? ? O13 -.1080(4) -.0360(2) .16818(19) .042(2) Uani ? ? 1.00000 ? ? C21 -.3570(5) .1159(3) .2412(2) .030(2) Uani ? ? 1.00000 ? ? O21 -.4340(4) .0749(3) .2268(2) .050(2) Uani ? ? 1.00000 ? ? C22 -.2940(4) .2094(3) .3407(2) .032(2) Uani ? ? 1.00000 ? ? O22 -.3314(4) .2232(3) .3840(2) .054(3) Uani ? ? 1.00000 ? ? C23 -.2935(4) .2678(3) .2333(2) .0244(19) Uani ? ? 1.00000 ? ? O23 -.3768(3) .2940(3) .22915(18) .0364(19) Uani ? ? 1.00000 ? ? C31 -.0540(4) .2474(3) .3819(2) .028(2) Uani ? ? 1.00000 ? ? O31 -.0734(4) .2364(3) .42662(17) .039(2) Uani ? ? 1.00000 ? ? C32 -.0876(4) .3673(3) .3266(2) .026(2) Uani ? ? 1.00000 ? ? O32 -.1262(4) .4223(2) .34258(19) .039(2) Uani ? ? 1.00000 ? ? C41 .1063(4) .4098(3) .4211(2) .031(2) Uani ? ? 1.00000 ? ? O41 .0603(4) .4359(3) .4583(2) .050(2) Uani ? ? 1.00000 ? ? C42 .3020(4) .4336(3) .3824(2) .0245(19) Uani ? ? 1.00000 ? ? O42 .3753(3) .4779(2) .39658(19) .0371(18) Uani ? ? 1.00000 ? ? C43 .2356(4) .2867(3) .4040(2) .0207(17) Uani ? ? 1.00000 ? ? O43 .2873(4) .2903(2) .44854(17) .0365(18) Uani ? ? 1.00000 ? ? C51 .4176(4) .3264(3) .3008(2) .029(2) Uani ? ? 1.00000 ? ? O51 .4994(3) .3509(3) .3267(2) .052(2) Uani ? ? 1.00000 ? ? C52 .3634(4) .2244(3) .2019(2) .0225(18) Uani ? ? 1.00000 ? ? O52 .4093(3) .1873(2) .16923(18) .0366(18) Uani ? ? 1.00000 ? ? C53 .2682(4) .3674(3) .2132(2) .0230(18) Uani ? ? 1.00000 ? ? O53 .3195(3) .4023(2) .18578(19) .0347(18) Uani ? ? 1.00000 ? ? C61 .0832(4) .2382(3) .1359(2) .0246(19) Uani ? ? 1.00000 ? ? O61 .0959(4) .2498(3) .09072(17) .039(2) Uani ? ? 1.00000 ? ? C62 .1509(4) .1231(3) .1873(2) .026(2) Uani ? ? 1.00000 ? ? O62 .1998(4) .0739(2) .1713(2) .041(2) Uani ? ? 1.00000 ? ? C71 -.1935(4) .2624(3) .1264(2) .028(2) Uani ? ? 1.00000 ? ? O71 -.2252(4) .2550(3) .07787(17) .039(2) Uani ? ? 1.00000 ? ? C72 -.1587(4) .3906(3) .2067(2) .027(2) Uani ? ? 1.00000 ? ? O72 -.1742(4) .4521(2) .2080(2) .039(2) Uani ? ? 1.00000 ? ? C81 -.1194(5) .0585(3) .3130(2) .028(2) Uani ? ? 1.00000 ? ? O81 -.1623(4) .0294(3) .34557(18) .040(2) Uani ? ? 1.00000 ? ? C82 .0717(5) .0323(3) .2737(2) .028(2) Uani ? ? 1.00000 ? ? O82 .1316(4) -.0118(2) .2773(2) .043(2) Uani ? ? 1.00000 ? ? C91 .1351(5) .4645(3) .2810(3) .034(2) Uani ? ? 1.00000 ? ? O91 .1511(5) .5266(2) .3028(2) .060(3) Uani ? ? 1.00000 ? ? C92 .0624(4) .4050(3) .1704(2) .028(2) Uani ? ? 1.00000 ? ? O92 .0427(4) .4301(3) .1298(2) .048(2) Uani ? ? 1.00000 ? ? C101 .2975(5) .1610(3) .3233(3) .032(2) Uani ? ? 1.00000 ? ? O101 .3742(4) .1302(3) .3195(2) .052(3) Uani ? ? 1.00000 ? ? C102 .1260(4) .1382(3) .3859(2) .025(2) Uani ? ? 1.00000 ? ? O102 .1023(4) .1014(2) .41773(18) .0360(19) Uani ? ? 1.00000 ? ? C1 -.0850(3) .1956(2) .23607(17) .0157(15) Uani ? ? 1.00000 ? ? C2 .1319(3) .2835(2) .28482(18) .0148(14) Uani ? ? 1.00000 ? ? P11 .43877(10) -.30157(7) .41479(5) .0188(4) Uani ? ? 1.00000 ? ? C1111 .5370(4) -.2255(3) .4529(2) .0218(18) Uani ? ? 1.00000 ? ? C1112 .6162(4) -.1949(3) .4209(2) .030(2) Uani ? ? 1.00000 ? ? C1113 .6815(5) -.1293(4) .4464(3) .040(3) Uani ? ? 1.00000 ? ? C1114 .6719(5) -.0943(3) .5033(3) .041(3) Uani ? ? 1.00000 ? ? C1115 .5974(6) -.1263(3) .5356(3) .039(3) Uani ? ? 1.00000 ? ? C1116 .5295(5) -.1907(3) .5105(2) .030(2) Uani ? ? 1.00000 ? ? C1121 .3782(4) -.3497(3) .46606(19) .0199(17) Uani ? ? 1.00000 ? ? C1122 .2652(4) -.3606(3) .4643(3) .032(2) Uani ? ? 1.00000 ? ? C1123 .2153(5) -.4030(4) .5004(3) .037(3) Uani ? ? 1.00000 ? ? C1124 .2808(5) -.4318(4) .5399(3) .038(3) Uani ? ? 1.00000 ? ? C1125 .3925(5) -.4205(4) .5414(2) .036(3) Uani ? ? 1.00000 ? ? C1126 .4435(4) -.3792(3) .5054(2) .028(2) Uani ? ? 1.00000 ? ? C1131 .5102(4) -.3682(3) .3674(2) .0219(18) Uani ? ? 1.00000 ? ? C1132 .4582(4) -.4039(3) .3131(2) .028(2) Uani ? ? 1.00000 ? ? C1133 .5087(5) -.4604(3) .2783(3) .036(3) Uani ? ? 1.00000 ? ? C1134 .6093(6) -.4792(3) .2977(3) .044(3) Uani ? ? 1.00000 ? ? C1135 .6614(5) -.4427(4) .3506(3) .039(3) Uani ? ? 1.00000 ? ? C1136 .6119(4) -.3864(3) .3863(2) .030(2) Uani ? ? 1.00000 ? ? N1 .3426(3) -.2758(2) .37718(18) .0228(16) Uani ? ? 1.00000 ? ? P12 .30001(10) -.20541(7) .35691(5) .0188(4) Uani ? ? 1.00000 ? ? C1211 .2059(4) -.2394(3) .2933(2) .0205(17) Uani ? ? 1.00000 ? ? C1212 .1434(4) -.3081(3) .2885(2) .025(2) Uani ? ? 1.00000 ? ? C1213 .0667(5) -.3341(3) .2410(3) .032(2) Uani ? ? 1.00000 ? ? C1214 .0514(4) -.2909(4) .1989(2) .032(2) Uani ? ? 1.00000 ? ? C1215 .1126(5) -.2232(4) .2040(2) .033(2) Uani ? ? 1.00000 ? ? C1216 .1909(4) -.1964(3) .2509(2) .026(2) Uani ? ? 1.00000 ? ? C1221 .2236(4) -.1519(3) .4103(2) .025(2) Uani ? ? 1.00000 ? ? C1222 .2496(6) -.1486(4) .4689(3) .040(3) Uani ? ? 1.00000 ? ? C1223 .1908(7) -.1098(4) .5104(3) .051(3) Uani ? ? 1.00000 ? ? C1224 .1015(6) -.0755(4) .4925(4) .052(4) Uani ? ? 1.00000 ? ? C1225 .0755(6) -.0775(4) .4346(4) .051(3) Uani ? ? 1.00000 ? ? C1226 .1366(5) -.1147(4) .3929(3) .038(3) Uani ? ? 1.00000 ? ? C1231 .4065(4) -.1431(3) .3384(2) .0226(18) Uani ? ? 1.00000 ? ? C1232 .4780(4) -.1760(3) .2997(2) .025(2) Uani ? ? 1.00000 ? ? C1233 .5660(5) -.1326(4) .2855(3) .034(2) Uani ? ? 1.00000 ? ? C1234 .5811(5) -.0564(4) .3086(3) .041(3) Uani ? ? 1.00000 ? ? C1235 .5099(7) -.0232(4) .3462(4) .059(4) Uani ? ? 1.00000 ? ? C1236 .4225(5) -.0666(3) .3614(3) .044(3) Uani ? ? 1.00000 ? ? P21 .34839(9) .29773(6) -.12161(5) .0174(4) Uani ? ? 1.00000 ? ? C2111 .2730(4) .2634(3) -.1916(2) .0212(18) Uani ? ? 1.00000 ? ? C2112 .2046(4) .1949(3) -.2008(2) .0220(18) Uani ? ? 1.00000 ? ? C2113 .1443(5) .1674(3) -.2531(2) .029(2) Uani ? ? 1.00000 ? ? C2114 .1520(5) .2075(4) -.2982(2) .034(2) Uani ? ? 1.00000 ? ? C2115 .2189(5) .2743(3) -.2898(2) .031(2) Uani ? ? 1.00000 ? ? C2116 .2797(4) .3027(3) -.2366(2) .027(2) Uani ? ? 1.00000 ? ? C2121 .2671(4) .3615(3) -.0787(2) .0221(18) Uani ? ? 1.00000 ? ? C2122 .2662(4) .3629(3) -.0190(2) .029(2) Uani ? ? 1.00000 ? ? C2123 .2045(5) .4102(4) .0153(3) .039(3) Uani ? ? 1.00000 ? ? C2124 .1421(5) .4570(4) -.0090(3) .041(3) Uani ? ? 1.00000 ? ? C2125 .1415(5) .4570(3) -.0680(3) .038(3) Uani ? ? 1.00000 ? ? C2126 .2036(4) .4088(3) -.1029(3) .029(2) Uani ? ? 1.00000 ? ? C2131 .4720(4) .3521(3) -.1328(2) .0208(17) Uani ? ? 1.00000 ? ? C2132 .5519(4) .3134(3) -.1618(2) .025(2) Uani ? ? 1.00000 ? ? C2133 .6503(4) .3516(3) -.1681(2) .029(2) Uani ? ? 1.00000 ? ? C2134 .6709(4) .4287(3) -.1460(3) .032(2) Uani ? ? 1.00000 ? ? C2135 .5905(5) .4671(3) -.1178(3) .033(2) Uani ? ? 1.00000 ? ? C2136 .4914(4) .4289(3) -.1106(2) .026(2) Uani ? ? 1.00000 ? ? N2 .3688(3) .2283(2) -.09367(18) .0213(15) Uani ? ? 1.00000 ? ? P22 .45173(9) .20114(7) -.04930(5) .0176(4) Uani ? ? 1.00000 ? ? C2211 .5155(4) .2753(3) .0094(2) .0188(16) Uani ? ? 1.00000 ? ? C2212 .5914(4) .3300(3) -.0023(2) .0227(18) Uani ? ? 1.00000 ? ? C2213 .6361(4) .3898(3) .0419(3) .029(2) Uani ? ? 1.00000 ? ? C2214 .6059(5) .3948(3) .0981(2) .031(2) Uani ? ? 1.00000 ? ? C2215 .5295(5) .3407(3) .1105(2) .031(2) Uani ? ? 1.00000 ? ? C2216 .4834(4) .2809(3) .0664(2) .027(2) Uani ? ? 1.00000 ? ? C2221 .3762(4) .1336(3) -.0180(2) .0190(16) Uani ? ? 1.00000 ? ? C2222 .2616(4) .1242(3) -.0277(2) .028(2) Uani ? ? 1.00000 ? ? C2223 .2029(5) .0746(3) -.0021(3) .035(2) Uani ? ? 1.00000 ? ? C2224 .2548(5) .0355(3) .0347(2) .033(2) Uani ? ? 1.00000 ? ? C2225 .3670(5) .0431(3) .0440(2) .030(2) Uani ? ? 1.00000 ? ? C2226 .4289(4) .0923(3) .0169(2) .0245(19) Uani ? ? 1.00000 ? ? C2231 .5588(4) .1561(3) -.0859(2) .0211(17) Uani ? ? 1.00000 ? ? C2232 .5320(5) .1107(3) -.1416(2) .028(2) Uani ? ? 1.00000 ? ? C2233 .6125(5) .0764(3) -.1719(2) .033(2) Uani ? ? 1.00000 ? ? C2234 .7190(5) .0862(3) -.1475(2) .030(2) Uani ? ? 1.00000 ? ? C2235 .7466(4) .1291(3) -.0920(3) .029(2) Uani ? ? 1.00000 ? ? C2236 .6669(4) .1649(3) -.0610(2) .0238(19) Uani ? ? 1.00000 ? ? Cl11 -.12804(14) .33721(10) -.05048(8) .0465(7) Uani ? ? 1.00000 ? ? Cl12 .03145(12) .22666(10) -.06235(7) .0417(7) Uani ? ? 1.00000 ? ? C10 -.0444(5) .2843(4) -.0139(3) .042(3) Uani ? ? 1.00000 ? ? Cl21 .03062(16) .38840(12) .60696(9) .0587(9) Uani ? ? 1.00000 ? ? Cl22 .12506(16) .25339(13) .55005(8) .0569(9) Uani ? ? 1.00000 ? ? C20 .0086(7) .2965(6) .5648(5) .085(5) Uani ? ? 1.00000 ? ? H1112 .62337 -.21986 .38167 .03600 Uiso ? ? 1.00000 ? ? H1113 .73442 -.10798 .42425 .04800 Uiso ? ? 1.00000 ? ? H1114 .71608 -.04810 .52056 .05000 Uiso ? ? 1.00000 ? ? H1115 .59495 -.10275 .57591 .04900 Uiso ? ? 1.00000 ? ? H1116 .47711 -.21165 .53262 .03700 Uiso ? ? 1.00000 ? ? H1122 .21993 -.34034 .43708 .03800 Uiso ? ? 1.00000 ? ? H1123 .13717 -.41086 .49858 .04500 Uiso ? ? 1.00000 ? ? H1124 .24620 -.45990 .56490 .04600 Uiso ? ? 1.00000 ? ? H1125 .43727 -.44173 .56823 .04200 Uiso ? ? 1.00000 ? ? H1126 .52167 -.37072 .50791 .03600 Uiso ? ? 1.00000 ? ? H1132 .38833 -.39097 .30048 .03400 Uiso ? ? 1.00000 ? ? H1133 .47181 -.48567 .24063 .04500 Uiso ? ? 1.00000 ? ? H1134 .64216 -.51889 .27287 .05200 Uiso ? ? 1.00000 ? ? H1135 .73142 -.45603 .36377 .04700 Uiso ? ? 1.00000 ? ? H1136 .64729 -.36137 .42381 .03700 Uiso ? ? 1.00000 ? ? H1212 .15472 -.33779 .31767 .03300 Uiso ? ? 1.00000 ? ? H1213 .02282 -.38244 .23694 .03900 Uiso ? ? 1.00000 ? ? H1214 -.00240 -.30888 .16600 .04100 Uiso ? ? 1.00000 ? ? H1215 .10296 -.19382 .17435 .03900 Uiso ? ? 1.00000 ? ? H1216 .23314 -.14841 .25471 .03100 Uiso ? ? 1.00000 ? ? H1222 .31061 -.17387 .48059 .05100 Uiso ? ? 1.00000 ? ? H1223 .21118 -.10634 .55174 .06200 Uiso ? ? 1.00000 ? ? H1224 .05898 -.04986 .52156 .06300 Uiso ? ? 1.00000 ? ? H1225 .01219 -.05377 .42194 .06400 Uiso ? ? 1.00000 ? ? H1226 .11772 -.11693 .35144 .04700 Uiso ? ? 1.00000 ? ? H1232 .46691 -.22975 .28370 .03200 Uiso ? ? 1.00000 ? ? H1233 .61489 -.15577 .25871 .04200 Uiso ? ? 1.00000 ? ? H1234 .64137 -.02596 .29881 .05200 Uiso ? ? 1.00000 ? ? H1235 .52227 .03016 .36296 .06900 Uiso ? ? 1.00000 ? ? H1236 .37532 -.04420 .38913 .05400 Uiso ? ? 1.00000 ? ? H2112 .20067 .16752 -.16967 .02800 Uiso ? ? 1.00000 ? ? H2113 .09765 .12049 -.25916 .03600 Uiso ? ? 1.00000 ? ? H2114 .11167 .18796 -.33538 .04200 Uiso ? ? 1.00000 ? ? H2115 .22321 .30183 -.32086 .03800 Uiso ? ? 1.00000 ? ? H2116 .32632 .34922 -.23044 .03400 Uiso ? ? 1.00000 ? ? H2122 .31002 .33001 -.00167 .03700 Uiso ? ? 1.00000 ? ? H2123 .20478 .41012 .05608 .04800 Uiso ? ? 1.00000 ? ? H2124 .10033 .49079 .01505 .05000 Uiso ? ? 1.00000 ? ? H2125 .09843 .48999 -.08477 .04600 Uiso ? ? 1.00000 ? ? H2126 .20315 .40918 -.14383 .03700 Uiso ? ? 1.00000 ? ? H2132 .53862 .25994 -.17673 .02900 Uiso ? ? 1.00000 ? ? H2133 .70472 .32498 -.18825 .03500 Uiso ? ? 1.00000 ? ? H2134 .73959 .45512 -.14987 .03900 Uiso ? ? 1.00000 ? ? H2135 .60339 .52078 -.10329 .04000 Uiso ? ? 1.00000 ? ? H2136 .43763 .45525 -.08993 .03000 Uiso ? ? 1.00000 ? ? H2212 .61337 .32607 -.04101 .02800 Uiso ? ? 1.00000 ? ? H2213 .68911 .42748 .03402 .03700 Uiso ? ? 1.00000 ? ? H2214 .63656 .43625 .12896 .03800 Uiso ? ? 1.00000 ? ? H2215 .50844 .34478 .14925 .03900 Uiso ? ? 1.00000 ? ? H2216 .43025 .24289 .07454 .03300 Uiso ? ? 1.00000 ? ? H2222 .22456 .15161 -.05280 .03500 Uiso ? ? 1.00000 ? ? H2223 .12353 .06736 -.00911 .04200 Uiso ? ? 1.00000 ? ? H2224 .21274 .00197 .05336 .03900 Uiso ? ? 1.00000 ? ? H2225 .40311 .01415 .06798 .03600 Uiso ? ? 1.00000 ? ? H2226 .50789 .09854 .02372 .03000 Uiso ? ? 1.00000 ? ? H2232 .45752 .10369 -.15893 .03400 Uiso ? ? 1.00000 ? ? H2233 .59382 .04556 -.21014 .04000 Uiso ? ? 1.00000 ? ? H2234 .77549 .06338 -.16884 .03700 Uiso ? ? 1.00000 ? ? H2235 .82070 .13507 -.07499 .03600 Uiso ? ? 1.00000 ? ? H2236 .68523 .19513 -.02234 .03000 Uiso ? ? 1.00000 ? ? H10a -.08890 .25315 .00573 .05100 Uiso ? ? 1.00000 ? ? H10b .00551 .31777 .01538 .05100 Uiso ? ? 1.00000 ? ? H20a -.03414 .29640 .52911 .10400 Uiso ? ? 1.00000 ? ? H20b -.03682 .26540 .58579 .10400 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 .01797(16) .01936(17) .01766(16) -.00075(13) -.00010(12) .00202(13) Ru2 .01557(16) .02415(18) .01967(16) -.00112(13) .00315(13) .00496(13) Ru3 .01365(14) .01570(15) .01485(14) .00235(11) .00250(11) .00281(11) Ru4 .01735(16) .01538(15) .01764(15) .00039(12) .00285(12) .00063(12) Ru5 .01412(15) .01741(16) .01745(15) .00309(12) .00292(12) .00340(12) Ru6 .01523(15) .01228(14) .01541(14) .00209(11) .00244(11) .00274(11) Ru7 .01478(15) .01952(16) .01856(15) .00459(12) .00175(12) .00569(12) Ru8 .02127(17) .01491(15) .01862(16) .00027(12) .00126(13) .00491(12) Ru9 .01878(16) .01383(15) .02139(16) .00496(12) .00436(13) .00641(12) Ru10 .01828(16) .01563(15) .01742(15) .00317(12) .00036(12) .00503(12) C11 .024(2) .033(3) .030(3) -.001(2) .000(2) .001(2) O11 .044(3) .068(3) .029(2) -.013(2) .012(2) -.010(2) C12 .025(2) .032(3) .025(2) -.001(2) -.0009(19) .000(2) O12 .027(2) .058(3) .040(2) -.011(2) -.0009(18) -.006(2) C13 .035(3) .024(2) .026(2) .000(2) .004(2) .0082(19) O13 .067(3) .0200(18) .036(2) -.004(2) -.010(2) .0041(16) C21 .031(3) .035(3) .024(2) -.002(2) .004(2) .005(2) O21 .029(2) .061(3) .053(3) -.020(2) .004(2) .008(2) C22 .024(2) .039(3) .033(3) .001(2) .006(2) .009(2) O22 .044(3) .086(4) .032(2) .007(3) .017(2) .005(2) C23 .020(2) .033(3) .020(2) .0048(19) .0021(17) .0057(18) O23 .0204(18) .058(3) .039(2) .0156(18) .0096(16) .023(2) C31 .026(2) .032(3) .027(2) -.000(2) .005(2) .010(2) O31 .038(2) .061(3) .0217(18) .005(2) .0088(16) .0165(19) C32 .030(3) .027(2) .020(2) .004(2) -.0000(18) .0026(18) O32 .046(3) .032(2) .038(2) .0208(19) .0076(19) -.0022(17) C41 .026(2) .033(3) .028(2) -.002(2) .004(2) -.006(2) O41 .041(3) .055(3) .044(3) -.007(2) .021(2) -.019(2) C42 .023(2) .022(2) .027(2) .0006(18) .0041(18) -.0006(18) O42 .028(2) .034(2) .043(2) -.0054(17) .0063(17) -.0056(18) C43 .021(2) .018(2) .022(2) -.0041(16) .0004(16) .0044(16) O43 .045(2) .034(2) .028(2) -.0006(18) -.0127(17) .0093(16) C51 .026(2) .036(3) .023(2) .005(2) .0068(19) -.002(2) O51 .021(2) .072(4) .049(3) .005(2) -.0009(19) -.020(2) C52 .024(2) .021(2) .023(2) .0008(17) .0051(17) .0059(17) O52 .037(2) .032(2) .038(2) .0052(17) .0156(18) -.0036(17) C53 .019(2) .022(2) .030(2) .0054(17) .0047(17) .0067(18) O53 .028(2) .036(2) .048(2) .0055(16) .0161(17) .024(2) C61 .024(2) .026(2) .022(2) -.0007(18) -.0031(17) .0040(18) O61 .055(3) .041(2) .0231(18) -.001(2) .0038(18) .0139(17) C62 .028(2) .022(2) .028(2) .0049(19) .007(2) .0006(18) O62 .050(3) .025(2) .052(3) .0174(18) .023(2) .0060(18) C71 .025(2) .034(3) .027(2) .011(2) .0058(19) .006(2) O71 .045(2) .052(3) .0247(19) .024(2) -.0003(17) .0105(18) C72 .019(2) .029(3) .032(2) .0041(19) .0026(18) .007(2) O72 .036(2) .029(2) .057(3) .0136(17) .004(2) .013(2) C81 .030(3) .028(2) .025(2) -.004(2) .002(2) .005(2) O81 .050(3) .041(2) .030(2) -.008(2) .0088(18) .0128(18) C82 .039(3) .020(2) .026(2) .005(2) .002(2) .0042(18) O82 .056(3) .031(2) .048(3) .022(2) .006(2) .013(2) C91 .042(3) .023(2) .039(3) .007(2) .003(2) .006(2) O91 .109(5) .018(2) .052(3) .012(2) .000(3) .006(2) C92 .028(2) .028(3) .033(3) .010(2) .008(2) .015(2) O92 .050(3) .062(3) .051(3) .027(2) .018(2) .042(2) C101 .033(3) .036(3) .035(3) .016(2) .009(2) .017(2) O101 .050(3) .069(3) .056(3) .043(3) .026(2) .037(3) C102 .027(2) .021(2) .025(2) .0009(18) -.0026(18) .0030(18) O102 .044(2) .035(2) .033(2) -.0021(18) .0028(17) .0183(17) C1 .0117(17) .021(2) .0142(17) .0015(14) .0034(13) .0030(14) C2 .0120(17) .0156(18) .0158(17) .0019(14) .0009(14) .0009(14) P11 .0191(5) .0178(5) .0202(5) .0041(4) .0011(4) .0051(4) C1111 .021(2) .019(2) .025(2) .0022(17) -.0048(17) .0063(17) C1112 .025(2) .031(3) .032(3) .001(2) -.004(2) .005(2) C1113 .028(3) .032(3) .056(4) -.006(2) -.007(3) .011(3) C1114 .039(3) .026(3) .052(4) -.004(2) -.015(3) .005(3) C1115 .051(4) .029(3) .033(3) .003(3) -.015(3) .002(2) C1116 .038(3) .022(2) .028(2) .006(2) -.001(2) .004(2) C1121 .025(2) .020(2) .0161(18) .0040(17) .0018(16) .0062(16) C1122 .024(2) .036(3) .042(3) .009(2) .010(2) .017(2) C1123 .033(3) .036(3) .047(3) .008(2) .017(3) .018(3) C1124 .046(4) .036(3) .036(3) .003(3) .017(3) .014(2) C1125 .043(3) .040(3) .025(2) .003(3) -.004(2) .012(2) C1126 .027(2) .033(3) .024(2) -.003(2) -.0045(19) .009(2) C1131 .025(2) .018(2) .025(2) .0048(17) .0073(18) .0075(17) C1132 .028(2) .026(2) .028(2) .001(2) .002(2) .002(2) C1133 .047(3) .028(3) .031(3) .000(2) .015(2) -.004(2) C1134 .045(4) .028(3) .063(4) .012(3) .029(3) .012(3) C1135 .032(3) .036(3) .056(4) .017(2) .019(3) .018(3) C1136 .024(2) .033(3) .037(3) .011(2) .007(2) .012(2) N1 .023(2) .0202(19) .027(2) .0054(15) -.0001(15) .0091(16) P12 .0199(5) .0164(5) .0219(5) .0058(4) .0039(4) .0060(4) C1211 .016(2) .022(2) .025(2) .0046(16) .0013(16) .0079(17) C1212 .029(2) .022(2) .027(2) .0037(19) .0036(19) .0076(18) C1213 .030(3) .028(3) .038(3) -.003(2) -.000(2) .010(2) C1214 .024(2) .047(3) .027(2) .002(2) -.005(2) .012(2) C1215 .030(3) .043(3) .031(3) -.000(2) -.005(2) .022(2) C1216 .026(2) .024(2) .032(2) -.0002(19) .002(2) .015(2) C1221 .029(2) .022(2) .027(2) .0063(19) .011(2) .0061(18) C1222 .055(4) .041(3) .031(3) .022(3) .013(3) .010(2) C1223 .083(6) .042(4) .032(3) .019(4) .021(3) .008(3) C1224 .060(5) .032(3) .066(5) .014(3) .038(4) -.003(3) C1225 .047(4) .044(4) .065(5) .022(3) .027(3) .002(3) C1226 .036(3) .035(3) .046(3) .014(3) .013(3) .008(3) C1231 .021(2) .022(2) .027(2) .0052(17) .0041(17) .0073(18) C1232 .024(2) .029(2) .022(2) .0048(19) .0046(18) .0065(18) C1233 .025(3) .044(3) .037(3) .005(2) .010(2) .016(3) C1234 .029(3) .041(3) .055(4) -.006(2) .003(3) .020(3) C1235 .054(5) .031(3) .090(6) -.008(3) .028(4) .007(4) C1236 .033(3) .024(3) .074(5) .003(2) .021(3) .005(3) P21 .0169(5) .0155(5) .0209(5) .0030(4) .0013(4) .0060(4) C2111 .019(2) .024(2) .024(2) .0062(17) .0030(16) .0089(17) C2112 .022(2) .021(2) .023(2) .0003(17) .0041(17) .0037(17) C2113 .028(3) .030(3) .027(2) -.003(2) .000(2) .004(2) C2114 .028(3) .045(3) .027(3) -.000(2) -.008(2) .006(2) C2115 .031(3) .037(3) .027(2) .003(2) -.003(2) .013(2) C2116 .028(2) .026(2) .031(2) .002(2) .001(2) .015(2) C2121 .015(2) .020(2) .031(2) .0026(16) .0040(17) .0040(18) C2122 .023(2) .031(3) .033(3) .007(2) .004(2) -.000(2) C2123 .027(3) .043(3) .041(3) .004(2) .006(2) -.006(3) C2124 .020(2) .033(3) .063(4) .005(2) .012(3) -.010(3) C2125 .020(2) .024(3) .067(4) .009(2) -.001(2) .001(3) C2126 .020(2) .024(2) .046(3) .0063(19) .004(2) .009(2) C2131 .015(2) .020(2) .028(2) .0029(16) .0024(16) .0078(17) C2132 .023(2) .025(2) .027(2) .0039(18) .0065(18) .0043(18) C2133 .023(2) .036(3) .030(3) .005(2) .007(2) .009(2) C2134 .021(2) .030(3) .046(3) -.001(2) .007(2) .011(2) C2135 .027(3) .023(2) .048(3) -.002(2) .004(2) .009(2) C2136 .020(2) .022(2) .036(3) .0016(17) .0025(19) .007(2) N2 .0207(18) .0190(18) .0257(19) .0007(14) -.0013(15) .0101(15) P22 .0168(5) .0163(5) .0208(5) .0027(4) .0009(4) .0064(4) C2211 .018(2) .020(2) .020(2) .0063(16) .0032(15) .0051(16) C2212 .024(2) .018(2) .025(2) .0028(17) -.0017(17) .0029(17) C2213 .027(2) .019(2) .038(3) .0017(19) -.006(2) .002(2) C2214 .033(3) .026(2) .031(3) .012(2) -.005(2) .000(2) C2215 .037(3) .030(3) .025(2) .014(2) -.000(2) .002(2) C2216 .032(3) .026(2) .022(2) .005(2) .0036(19) .0000(18) C2221 .018(2) .017(2) .025(2) .0029(15) .0031(16) .0093(16) C2222 .022(2) .030(3) .039(3) .007(2) .003(2) .020(2) C2223 .026(3) .033(3) .052(3) .004(2) .015(2) .022(3) C2224 .036(3) .032(3) .034(3) -.003(2) .011(2) .017(2) C2225 .040(3) .029(3) .025(2) .002(2) -.002(2) .014(2) C2226 .025(2) .022(2) .026(2) -.0002(18) -.0031(18) .0086(18) C2231 .021(2) .018(2) .026(2) .0030(16) .0042(17) .0089(17) C2232 .032(3) .025(2) .025(2) .003(2) .001(2) .0009(19) C2233 .046(3) .022(2) .030(3) .004(2) .011(2) .003(2) C2234 .043(3) .017(2) .035(3) .011(2) .019(2) .009(2) C2235 .021(2) .024(2) .045(3) .0055(18) .006(2) .011(2) C2236 .021(2) .023(2) .027(2) .0028(17) .0001(17) .0055(18) Cl11 .0353(8) .0439(9) .0611(10) .0099(7) .0066(7) .0096(8) Cl12 .0261(6) .0565(10) .0468(8) .0110(6) .0009(6) .0195(7) C10 .038(3) .051(4) .040(3) .001(3) .003(3) .014(3) Cl21 .0482(10) .0635(12) .0591(11) .0130(9) .0042(8) -.0027(9) Cl22 .0449(10) .0722(13) .0507(10) .0184(9) .0017(8) .0022(9) C20 .039(4) .100(8) .092(7) .025(5) -.014(4) -.037(6) # 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 . . 2.9575(6) ? Ru1 Ru6 . . 2.9047(5) ? Ru1 Ru7 . . 2.9537(6) ? Ru1 Ru8 . . 2.8198(6) ? Ru1 C11 . . 1.886(6) ? Ru1 C12 . . 1.888(5) ? Ru1 C13 . . 2.036(6) ? Ru1 C1 . . 2.030(4) ? Ru2 Ru3 . . 2.8962(5) ? Ru2 Ru7 . . 2.8353(6) ? Ru2 Ru8 . . 3.0081(6) ? Ru2 C21 . . 1.886(5) ? Ru2 C22 . . 1.888(6) ? Ru2 C23 . . 2.038(6) ? Ru2 C1 . . 2.034(4) ? Ru3 Ru4 . . 2.8813(5) ? Ru3 Ru6 . . 2.8670(5) ? Ru3 Ru7 . . 2.8350(5) ? Ru3 Ru8 . . 3.1228(6) ? Ru3 Ru9 . . 3.1152(6) ? Ru3 Ru10 . . 2.8511(6) ? Ru3 C31 . . 1.890(6) ? Ru3 C32 . . 1.898(6) ? Ru3 C1 . . 2.073(4) ? Ru3 C2 . . 2.075(4) ? Ru4 Ru5 . . 2.9659(5) ? Ru4 Ru9 . . 2.9712(6) ? Ru4 Ru10 . . 2.8117(6) ? Ru4 C41 . . 1.879(5) ? Ru4 C42 . . 1.886(5) ? Ru4 C43 . . 2.042(5) ? Ru4 C2 . . 2.025(4) ? Ru5 Ru6 . . 2.9023(5) ? Ru5 Ru9 . . 2.8126(6) ? Ru5 Ru10 . . 2.9526(6) ? Ru5 C51 . . 1.893(5) ? Ru5 C52 . . 1.905(5) ? Ru5 C53 . . 2.021(6) ? Ru5 C2 . . 2.025(4) ? Ru6 Ru7 . . 3.0888(6) ? Ru6 Ru8 . . 2.8246(6) ? Ru6 Ru9 . . 2.8231(6) ? Ru6 Ru10 . . 3.1472(6) ? Ru6 C61 . . 1.903(5) ? Ru6 C62 . . 1.895(5) ? Ru6 C1 . . 2.084(4) ? Ru6 C2 . . 2.090(4) ? Ru7 C23 . . 2.073(5) ? Ru7 C71 . . 1.863(5) ? Ru7 C72 . . 1.912(6) ? Ru7 C1 . . 2.096(5) ? Ru8 Ru10 . . 3.1020(5) ? Ru8 C13 . . 2.074(5) ? Ru8 C81 . . 1.863(6) ? Ru8 C82 . . 1.897(6) ? Ru8 C1 . . 2.102(5) ? Ru9 C53 . . 2.087(5) ? Ru9 C91 . . 1.878(5) ? Ru9 C92 . . 1.888(6) ? Ru9 C2 . . 2.099(5) ? Ru10 C43 . . 2.056(4) ? Ru10 C101 . . 1.877(6) ? Ru10 C102 . . 1.910(6) ? Ru10 C2 . . 2.100(5) ? C11 O11 . . 1.144(7) ? C12 O12 . . 1.149(6) ? C13 O13 . . 1.175(6) ? C21 O21 . . 1.140(7) ? C22 O22 . . 1.141(8) ? C23 O23 . . 1.174(7) ? C31 O31 . . 1.148(7) ? C32 O32 . . 1.150(7) ? C41 O41 . . 1.125(7) ? C42 O42 . . 1.139(6) ? C43 O43 . . 1.173(6) ? C51 O51 . . 1.143(6) ? C52 O52 . . 1.135(6) ? C53 O53 . . 1.173(7) ? C61 O61 . . 1.145(7) ? C62 O62 . . 1.138(7) ? C71 O71 . . 1.157(7) ? C72 O72 . . 1.147(7) ? C81 O81 . . 1.150(8) ? C82 O82 . . 1.147(8) ? C91 O91 . . 1.138(7) ? C92 O92 . . 1.159(8) ? C101 O101 . . 1.139(8) ? C102 O102 . . 1.139(7) ? P11 C1111 . . 1.800(4) ? P11 C1121 . . 1.797(5) ? P11 C1131 . . 1.809(5) ? P11 N1 . . 1.586(5) ? C1111 C1112 . . 1.419(8) ? C1111 C1116 . . 1.390(7) ? C1112 C1113 . . 1.381(8) ? C1112 H1112 . . .958 ? C1113 C1114 . . 1.381(9) ? C1113 H1113 . . .966 ? C1114 C1115 . . 1.397(10) ? C1114 H1114 . . .960 ? C1115 C1116 . . 1.380(8) ? C1115 H1115 . . .962 ? C1116 H1116 . . .959 ? C1121 C1122 . . 1.385(7) ? C1121 C1126 . . 1.400(8) ? C1122 C1123 . . 1.398(10) ? C1122 H1122 . . .967 ? C1123 C1124 . . 1.397(10) ? C1123 H1123 . . .957 ? C1124 C1125 . . 1.369(9) ? C1124 H1124 . . .954 ? C1125 C1126 . . 1.391(9) ? C1125 H1125 . . .967 ? C1126 H1126 . . .957 ? C1131 C1132 . . 1.393(7) ? C1131 C1136 . . 1.387(8) ? C1132 C1133 . . 1.401(8) ? C1132 H1132 . . .954 ? C1133 C1134 . . 1.383(10) ? C1133 H1133 . . .971 ? C1134 C1135 . . 1.369(9) ? C1134 H1134 . . .972 ? C1135 C1136 . . 1.403(9) ? C1135 H1135 . . .962 ? C1136 H1136 . . .961 ? N1 P12 . . 1.572(5) ? P12 C1211 . . 1.793(4) ? P12 C1221 . . 1.803(5) ? P12 C1231 . . 1.795(5) ? C1211 C1212 . . 1.391(7) ? C1211 C1216 . . 1.399(8) ? C1212 C1213 . . 1.387(7) ? C1212 H1212 . . .965 ? C1213 C1214 . . 1.396(9) ? C1213 H1213 . . .976 ? C1214 C1215 . . 1.368(9) ? C1214 H1214 . . .964 ? C1215 C1216 . . 1.390(7) ? C1215 H1215 . . .967 ? C1216 H1216 . . .962 ? C1221 C1222 . . 1.382(8) ? C1221 C1226 . . 1.395(9) ? C1222 C1223 . . 1.375(10) ? C1222 H1222 . . .966 ? C1223 C1224 . . 1.390(12) ? C1223 H1223 . . .975 ? C1224 C1225 . . 1.370(12) ? C1224 H1224 . . .963 ? C1225 C1226 . . 1.385(10) ? C1225 H1225 . . .978 ? C1226 H1226 . . .977 ? C1231 C1232 . . 1.399(7) ? C1231 C1236 . . 1.380(7) ? C1232 C1233 . . 1.388(8) ? C1232 H1232 . . .969 ? C1233 C1234 . . 1.376(9) ? C1233 H1233 . . .964 ? C1234 C1235 . . 1.382(11) ? C1234 H1234 . . .957 ? C1235 C1236 . . 1.392(11) ? C1235 H1235 . . .966 ? C1236 H1236 . . .959 ? P21 C2111 . . 1.797(5) ? P21 C2121 . . 1.801(5) ? P21 C2131 . . 1.809(5) ? P21 N2 . . 1.569(5) ? C2111 C2112 . . 1.412(7) ? C2111 C2116 . . 1.397(8) ? C2112 C2113 . . 1.367(7) ? C2112 H2112 . . .969 ? C2113 C2114 . . 1.409(9) ? C2113 H2113 . . .967 ? C2114 C2115 . . 1.380(8) ? C2114 H2114 . . .959 ? C2115 C2116 . . 1.389(7) ? C2115 H2115 . . .969 ? C2116 H2116 . . .961 ? C2121 C2122 . . 1.402(8) ? C2121 C2126 . . 1.387(8) ? C2122 C2123 . . 1.376(8) ? C2122 H2122 . . .968 ? C2123 C2124 . . 1.374(10) ? C2123 H2123 . . .961 ? C2124 C2125 . . 1.388(11) ? C2124 H2124 . . .960 ? C2125 C2126 . . 1.395(8) ? C2125 H2125 . . .958 ? C2126 H2126 . . .965 ? C2131 C2132 . . 1.398(7) ? C2131 C2136 . . 1.384(7) ? C2132 C2133 . . 1.378(7) ? C2132 H2132 . . .961 ? C2133 C2134 . . 1.390(8) ? C2133 H2133 . . .959 ? C2134 C2135 . . 1.392(8) ? C2134 H2134 . . .956 ? C2135 C2136 . . 1.392(8) ? C2135 H2135 . . .964 ? C2136 H2136 . . .955 ? N2 P22 . . 1.586(4) ? P22 C2211 . . 1.804(4) ? P22 C2221 . . 1.787(5) ? P22 C2231 . . 1.795(5) ? C2211 C2212 . . 1.390(7) ? C2211 C2216 . . 1.413(7) ? C2212 C2213 . . 1.388(6) ? C2212 H2212 . . .960 ? C2213 C2214 . . 1.387(8) ? C2213 H2213 . . .961 ? C2214 C2215 . . 1.392(8) ? C2214 H2214 . . .965 ? C2215 C2216 . . 1.391(7) ? C2215 H2215 . . .958 ? C2216 H2216 . . .969 ? C2221 C2222 . . 1.402(7) ? C2221 C2226 . . 1.384(7) ? C2222 C2223 . . 1.369(9) ? C2222 H2222 . . .961 ? C2223 C2224 . . 1.383(9) ? C2223 H2223 . . .972 ? C2224 C2225 . . 1.373(8) ? C2224 H2224 . . .959 ? C2225 C2226 . . 1.405(8) ? C2225 H2225 . . .958 ? C2226 H2226 . . .967 ? C2231 C2232 . . 1.401(6) ? C2231 C2236 . . 1.397(7) ? C2232 C2233 . . 1.382(8) ? C2232 H2232 . . .963 ? C2233 C2234 . . 1.374(9) ? C2233 H2233 . . .961 ? C2234 C2235 . . 1.383(7) ? C2234 H2234 . . .962 ? C2235 C2236 . . 1.394(7) ? C2235 H2235 . . .958 ? C2236 H2236 . . .964 ? Cl11 C10 . . 1.761(8) ? Cl12 C10 . . 1.766(7) ? C10 H10a . . .962 ? C10 H10b . . .963 ? Cl21 C20 . . 1.753(10) ? Cl22 C20 . . 1.718(10) ? C20 H20a . . .958 ? C20 H20b . . .987 ? 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 Ru6 . . . 89.190(14) ? Ru2 Ru1 Ru7 . . . 57.325(13) ? Ru2 Ru1 Ru8 . . . 62.702(14) ? Ru2 Ru1 C11 . . . 168.79(19) ? Ru2 Ru1 C12 . . . 90.13(16) ? Ru2 Ru1 C13 . . . 93.16(15) ? Ru2 Ru1 C1 . . . 43.35(12) ? Ru6 Ru1 Ru7 . . . 63.633(13) ? Ru6 Ru1 Ru8 . . . 59.110(13) ? Ru6 Ru1 C11 . . . 90.19(15) ? Ru6 Ru1 C12 . . . 172.93(18) ? Ru6 Ru1 C13 . . . 92.74(15) ? Ru6 Ru1 C1 . . . 45.86(12) ? Ru7 Ru1 Ru8 . . . 93.231(14) ? Ru7 Ru1 C11 . . . 112.66(18) ? Ru7 Ru1 C12 . . . 110.26(17) ? Ru7 Ru1 C13 . . . 140.18(14) ? Ru7 Ru1 C1 . . . 45.18(13) ? Ru8 Ru1 C11 . . . 125.89(18) ? Ru8 Ru1 C12 . . . 126.42(18) ? Ru8 Ru1 C13 . . . 47.25(13) ? Ru8 Ru1 C1 . . . 48.05(13) ? C11 Ru1 C12 . . . 89.1(2) ? C11 Ru1 C13 . . . 98.1(2) ? C11 Ru1 C1 . . . 134.6(2) ? C12 Ru1 C13 . . . 94.3(2) ? C12 Ru1 C1 . . . 132.9(2) ? C13 Ru1 C1 . . . 95.2(2) ? Ru1 Ru2 Ru3 . . . 88.904(15) ? Ru1 Ru2 Ru7 . . . 61.270(14) ? Ru1 Ru2 Ru8 . . . 56.410(13) ? Ru1 Ru2 C21 . . . 87.43(17) ? Ru1 Ru2 C22 . . . 171.5(2) ? Ru1 Ru2 C23 . . . 90.88(14) ? Ru1 Ru2 C1 . . . 43.24(10) ? Ru3 Ru2 Ru7 . . . 59.280(14) ? Ru3 Ru2 Ru8 . . . 63.829(14) ? Ru3 Ru2 C21 . . . 172.59(19) ? Ru3 Ru2 C22 . . . 94.73(16) ? Ru3 Ru2 C23 . . . 93.17(13) ? Ru3 Ru2 C1 . . . 45.70(10) ? Ru7 Ru2 Ru8 . . . 91.770(16) ? Ru7 Ru2 C21 . . . 123.86(18) ? Ru7 Ru2 C22 . . . 127.1(2) ? Ru7 Ru2 C23 . . . 46.92(14) ? Ru7 Ru2 C1 . . . 47.56(13) ? Ru8 Ru2 C21 . . . 108.83(19) ? Ru8 Ru2 C22 . . . 118.62(19) ? Ru8 Ru2 C23 . . . 138.08(14) ? Ru8 Ru2 C1 . . . 44.24(13) ? C21 Ru2 C22 . . . 88.1(2) ? C21 Ru2 C23 . . . 93.3(2) ? C21 Ru2 C1 . . . 130.1(2) ? C22 Ru2 C23 . . . 96.6(2) ? C22 Ru2 C1 . . . 139.50(19) ? C23 Ru2 C1 . . . 94.3(2) ? Ru2 Ru3 Ru4 . . . 176.831(17) ? Ru2 Ru3 Ru6 . . . 91.148(14) ? Ru2 Ru3 Ru7 . . . 59.289(13) ? Ru2 Ru3 Ru8 . . . 59.828(13) ? Ru2 Ru3 Ru9 . . . 123.871(16) ? Ru2 Ru3 Ru10 . . . 120.636(18) ? Ru2 Ru3 C31 . . . 83.31(15) ? Ru2 Ru3 C32 . . . 94.50(15) ? Ru2 Ru3 C1 . . . 44.60(12) ? Ru2 Ru3 C2 . . . 137.68(10) ? Ru4 Ru3 Ru6 . . . 91.324(15) ? Ru4 Ru3 Ru7 . . . 123.647(18) ? Ru4 Ru3 Ru8 . . . 120.252(16) ? Ru4 Ru3 Ru9 . . . 59.250(13) ? Ru4 Ru3 Ru10 . . . 58.743(13) ? Ru4 Ru3 C31 . . . 93.53(15) ? Ru4 Ru3 C32 . . . 85.50(15) ? Ru4 Ru3 C1 . . . 137.89(12) ? Ru4 Ru3 C2 . . . 44.66(10) ? Ru6 Ru3 Ru7 . . . 65.596(14) ? Ru6 Ru3 Ru8 . . . 56.077(12) ? Ru6 Ru3 Ru9 . . . 56.132(13) ? Ru6 Ru3 Ru10 . . . 66.788(13) ? Ru6 Ru3 C31 . . . 135.96(17) ? Ru6 Ru3 C32 . . . 128.50(16) ? Ru6 Ru3 C1 . . . 46.57(12) ? Ru6 Ru3 C2 . . . 46.72(10) ? Ru7 Ru3 Ru8 . . . 89.435(13) ? Ru7 Ru3 Ru9 . . . 65.508(14) ? Ru7 Ru3 Ru10 . . . 132.356(17) ? Ru7 Ru3 C31 . . . 139.33(16) ? Ru7 Ru3 C32 . . . 73.91(15) ? Ru7 Ru3 C1 . . . 47.49(13) ? Ru7 Ru3 C2 . . . 97.82(12) ? Ru8 Ru3 Ru9 . . . 112.155(15) ? Ru8 Ru3 Ru10 . . . 62.371(13) ? Ru8 Ru3 C31 . . . 84.30(16) ? Ru8 Ru3 C32 . . . 154.24(15) ? Ru8 Ru3 C1 . . . 41.95(13) ? Ru8 Ru3 C2 . . . 87.33(11) ? Ru9 Ru3 Ru10 . . . 89.296(15) ? Ru9 Ru3 C31 . . . 152.42(15) ? Ru9 Ru3 C32 . . . 79.12(17) ? Ru9 Ru3 C1 . . . 90.06(13) ? Ru9 Ru3 C2 . . . 42.02(13) ? Ru10 Ru3 C31 . . . 78.76(17) ? Ru10 Ru3 C32 . . . 142.96(15) ? Ru10 Ru3 C1 . . . 96.23(12) ? Ru10 Ru3 C2 . . . 47.30(13) ? C31 Ru3 C32 . . . 95.5(2) ? C31 Ru3 C1 . . . 115.7(2) ? C31 Ru3 C2 . . . 121.9(2) ? C32 Ru3 C1 . . . 118.6(2) ? C32 Ru3 C2 . . . 113.9(2) ? C1 Ru3 C2 . . . 93.25(15) ? Ru3 Ru4 Ru5 . . . 88.924(14) ? Ru3 Ru4 Ru9 . . . 64.299(13) ? Ru3 Ru4 Ru10 . . . 60.091(14) ? Ru3 Ru4 C41 . . . 88.67(16) ? Ru3 Ru4 C42 . . . 168.89(17) ? Ru3 Ru4 C43 . . . 96.66(12) ? Ru3 Ru4 C2 . . . 46.05(12) ? Ru5 Ru4 Ru9 . . . 56.553(13) ? Ru5 Ru4 Ru10 . . . 61.399(13) ? Ru5 Ru4 C41 . . . 177.56(16) ? Ru5 Ru4 C42 . . . 91.98(15) ? Ru5 Ru4 C43 . . . 87.93(13) ? Ru5 Ru4 C2 . . . 42.91(12) ? Ru9 Ru4 Ru10 . . . 93.024(13) ? Ru9 Ru4 C41 . . . 121.87(18) ? Ru9 Ru4 C42 . . . 107.23(17) ? Ru9 Ru4 C43 . . . 138.00(12) ? Ru9 Ru4 C2 . . . 44.90(13) ? Ru10 Ru4 C41 . . . 117.55(19) ? Ru10 Ru4 C42 . . . 129.55(16) ? Ru10 Ru4 C43 . . . 46.89(11) ? Ru10 Ru4 C2 . . . 48.15(13) ? C41 Ru4 C42 . . . 90.3(2) ? C41 Ru4 C43 . . . 92.7(2) ? C41 Ru4 C2 . . . 134.7(2) ? C42 Ru4 C43 . . . 94.4(2) ? C42 Ru4 C2 . . . 133.5(2) ? C43 Ru4 C2 . . . 94.34(17) ? Ru4 Ru5 Ru6 . . . 88.948(15) ? Ru4 Ru5 Ru9 . . . 61.818(14) ? Ru4 Ru5 Ru10 . . . 56.726(14) ? Ru4 Ru5 C51 . . . 85.45(16) ? Ru4 Ru5 C52 . . . 169.68(16) ? Ru4 Ru5 C53 . . . 93.42(14) ? Ru4 Ru5 C2 . . . 42.93(10) ? Ru6 Ru5 Ru9 . . . 59.182(14) ? Ru6 Ru5 Ru10 . . . 65.026(14) ? Ru6 Ru5 C51 . . . 169.96(18) ? Ru6 Ru5 C52 . . . 94.87(14) ? Ru6 Ru5 C53 . . . 92.48(13) ? Ru6 Ru5 C2 . . . 46.07(10) ? Ru9 Ru5 Ru10 . . . 93.404(17) ? Ru9 Ru5 C51 . . . 124.33(18) ? Ru9 Ru5 C52 . . . 128.21(15) ? Ru9 Ru5 C53 . . . 47.78(14) ? Ru9 Ru5 C2 . . . 48.11(13) ? Ru10 Ru5 C51 . . . 104.94(18) ? Ru10 Ru5 C52 . . . 116.51(16) ? Ru10 Ru5 C53 . . . 140.86(14) ? Ru10 Ru5 C2 . . . 45.31(13) ? C51 Ru5 C52 . . . 89.3(2) ? C51 Ru5 C53 . . . 96.2(2) ? C51 Ru5 C2 . . . 127.5(2) ? C52 Ru5 C53 . . . 96.0(2) ? C52 Ru5 C2 . . . 139.56(17) ? C53 Ru5 C2 . . . 95.8(2) ? Ru1 Ru6 Ru3 . . . 90.516(14) ? Ru1 Ru6 Ru5 . . . 177.11(2) ? Ru1 Ru6 Ru7 . . . 58.956(14) ? Ru1 Ru6 Ru8 . . . 58.948(13) ? Ru1 Ru6 Ru9 . . . 124.029(17) ? Ru1 Ru6 Ru10 . . . 120.300(16) ? Ru1 Ru6 C61 . . . 88.60(14) ? Ru1 Ru6 C62 . . . 93.78(15) ? Ru1 Ru6 C1 . . . 44.33(10) ? Ru1 Ru6 C2 . . . 136.78(11) ? Ru3 Ru6 Ru5 . . . 90.463(14) ? Ru3 Ru6 Ru7 . . . 56.703(12) ? Ru3 Ru6 Ru8 . . . 66.545(15) ? Ru3 Ru6 Ru9 . . . 66.384(13) ? Ru3 Ru6 Ru10 . . . 56.363(13) ? Ru3 Ru6 C61 . . . 131.02(16) ? Ru3 Ru6 C62 . . . 134.81(17) ? Ru3 Ru6 C1 . . . 46.23(10) ? Ru3 Ru6 C2 . . . 46.27(11) ? Ru5 Ru6 Ru7 . . . 123.744(16) ? Ru5 Ru6 Ru8 . . . 119.092(17) ? Ru5 Ru6 Ru9 . . . 58.826(13) ? Ru5 Ru6 Ru10 . . . 58.260(12) ? Ru5 Ru6 C61 . . . 92.81(14) ? Ru5 Ru6 C62 . . . 83.61(15) ? Ru5 Ru6 C1 . . . 136.47(10) ? Ru5 Ru6 C2 . . . 44.23(11) ? Ru7 Ru6 Ru8 . . . 90.313(15) ? Ru7 Ru6 Ru9 . . . 66.009(13) ? Ru7 Ru6 Ru10 . . . 113.048(14) ? Ru7 Ru6 C61 . . . 81.81(16) ? Ru7 Ru6 C62 . . . 152.37(15) ? Ru7 Ru6 C1 . . . 42.50(13) ? Ru7 Ru6 C2 . . . 90.14(12) ? Ru8 Ru6 Ru9 . . . 132.846(17) ? Ru8 Ru6 Ru10 . . . 62.314(13) ? Ru8 Ru6 C61 . . . 145.28(14) ? Ru8 Ru6 C62 . . . 77.55(17) ? Ru8 Ru6 C1 . . . 47.84(13) ? Ru8 Ru6 C2 . . . 95.36(12) ? Ru9 Ru6 Ru10 . . . 89.162(13) ? Ru9 Ru6 C61 . . . 73.98(14) ? Ru9 Ru6 C62 . . . 139.13(16) ? Ru9 Ru6 C1 . . . 98.30(12) ? Ru9 Ru6 C2 . . . 47.76(13) ? Ru10 Ru6 C61 . . . 151.07(14) ? Ru10 Ru6 C62 . . . 83.35(16) ? Ru10 Ru6 C1 . . . 87.64(11) ? Ru10 Ru6 C2 . . . 41.43(13) ? C61 Ru6 C62 . . . 94.1(2) ? C61 Ru6 C1 . . . 117.5(2) ? C61 Ru6 C2 . . . 118.28(19) ? C62 Ru6 C1 . . . 121.3(2) ? C62 Ru6 C2 . . . 115.4(2) ? C1 Ru6 C2 . . . 92.46(15) ? Ru1 Ru7 Ru2 . . . 61.404(14) ? Ru1 Ru7 Ru3 . . . 90.156(15) ? Ru1 Ru7 Ru6 . . . 57.411(12) ? Ru1 Ru7 C23 . . . 90.28(15) ? Ru1 Ru7 C71 . . . 70.21(18) ? Ru1 Ru7 C72 . . . 160.25(16) ? Ru1 Ru7 C1 . . . 43.39(10) ? Ru2 Ru7 Ru3 . . . 61.431(14) ? Ru2 Ru7 Ru6 . . . 87.911(16) ? Ru2 Ru7 C23 . . . 45.88(16) ? Ru2 Ru7 C71 . . . 112.23(18) ? Ru2 Ru7 C72 . . . 131.06(17) ? Ru2 Ru7 C1 . . . 45.74(12) ? Ru3 Ru7 Ru6 . . . 57.702(12) ? Ru3 Ru7 C23 . . . 94.19(14) ? Ru3 Ru7 C71 . . . 158.95(18) ? Ru3 Ru7 C72 . . . 109.22(15) ? Ru3 Ru7 C1 . . . 46.81(10) ? Ru6 Ru7 C23 . . . 133.66(16) ? Ru6 Ru7 C71 . . . 103.57(17) ? Ru6 Ru7 C72 . . . 130.01(15) ? Ru6 Ru7 C1 . . . 42.22(11) ? C23 Ru7 C71 . . . 93.4(2) ? C23 Ru7 C72 . . . 92.0(2) ? C23 Ru7 C1 . . . 91.4(2) ? C71 Ru7 C72 . . . 90.1(2) ? C71 Ru7 C1 . . . 113.4(2) ? C72 Ru7 C1 . . . 155.99(18) ? Ru1 Ru8 Ru2 . . . 60.888(13) ? Ru1 Ru8 Ru3 . . . 87.084(15) ? Ru1 Ru8 Ru6 . . . 61.942(13) ? Ru1 Ru8 Ru10 . . . 124.832(18) ? Ru1 Ru8 C13 . . . 46.12(16) ? Ru1 Ru8 C81 . . . 116.95(16) ? Ru1 Ru8 C82 . . . 128.32(15) ? Ru1 Ru8 C1 . . . 45.90(10) ? Ru2 Ru8 Ru3 . . . 56.344(12) ? Ru2 Ru8 Ru6 . . . 89.709(16) ? Ru2 Ru8 Ru10 . . . 109.603(16) ? Ru2 Ru8 C13 . . . 90.93(16) ? Ru2 Ru8 C81 . . . 75.01(18) ? Ru2 Ru8 C82 . . . 164.12(18) ? Ru2 Ru8 C1 . . . 42.45(12) ? Ru3 Ru8 Ru6 . . . 57.378(13) ? Ru3 Ru8 Ru10 . . . 54.517(12) ? Ru3 Ru8 C13 . . . 133.11(16) ? Ru3 Ru8 C81 . . . 104.40(16) ? Ru3 Ru8 C82 . . . 131.08(15) ? Ru3 Ru8 C1 . . . 41.23(10) ? Ru6 Ru8 Ru10 . . . 63.949(13) ? Ru6 Ru8 C13 . . . 94.24(16) ? Ru6 Ru8 C81 . . . 161.29(17) ? Ru6 Ru8 C82 . . . 106.05(18) ? Ru6 Ru8 C1 . . . 47.31(11) ? Ru10 Ru8 C13 . . . 149.00(16) ? Ru10 Ru8 C81 . . . 110.63(15) ? Ru10 Ru8 C82 . . . 76.63(15) ? Ru10 Ru8 C1 . . . 88.54(10) ? C13 Ru8 C81 . . . 96.7(2) ? C13 Ru8 C82 . . . 89.9(2) ? C13 Ru8 C1 . . . 91.9(2) ? C81 Ru8 C82 . . . 89.1(3) ? C81 Ru8 C1 . . . 117.0(2) ? C82 Ru8 C1 . . . 153.4(2) ? Ru3 Ru9 Ru4 . . . 56.451(12) ? Ru3 Ru9 Ru5 . . . 87.260(16) ? Ru3 Ru9 Ru6 . . . 57.485(12) ? Ru3 Ru9 C53 . . . 133.05(15) ? Ru3 Ru9 C91 . . . 105.6(2) ? Ru3 Ru9 C92 . . . 130.85(16) ? Ru3 Ru9 C2 . . . 41.42(11) ? Ru4 Ru9 Ru5 . . . 61.629(13) ? Ru4 Ru9 Ru6 . . . 90.362(16) ? Ru4 Ru9 C53 . . . 91.91(14) ? Ru4 Ru9 C91 . . . 69.8(2) ? Ru4 Ru9 C92 . . . 159.72(16) ? Ru4 Ru9 C2 . . . 42.93(10) ? Ru5 Ru9 Ru6 . . . 61.992(14) ? Ru5 Ru9 C53 . . . 45.82(15) ? Ru5 Ru9 C91 . . . 109.4(2) ? Ru5 Ru9 C92 . . . 131.39(17) ? Ru5 Ru9 C2 . . . 45.89(11) ? Ru6 Ru9 C53 . . . 93.35(13) ? Ru6 Ru9 C91 . . . 159.7(2) ? Ru6 Ru9 C92 . . . 109.42(15) ? Ru6 Ru9 C2 . . . 47.50(10) ? C53 Ru9 C91 . . . 91.7(2) ? C53 Ru9 C92 . . . 91.4(2) ? C53 Ru9 C2 . . . 91.63(19) ? C91 Ru9 C92 . . . 90.1(3) ? C91 Ru9 C2 . . . 112.7(2) ? C92 Ru9 C2 . . . 156.88(18) ? Ru3 Ru10 Ru4 . . . 61.166(13) ? Ru3 Ru10 Ru5 . . . 89.765(16) ? Ru3 Ru10 Ru6 . . . 56.849(11) ? Ru3 Ru10 Ru8 . . . 63.112(14) ? Ru3 Ru10 C43 . . . 97.25(14) ? Ru3 Ru10 C101 . . . 158.9(2) ? Ru3 Ru10 C102 . . . 106.31(16) ? Ru3 Ru10 C2 . . . 46.55(11) ? Ru4 Ru10 Ru5 . . . 61.875(13) ? Ru4 Ru10 Ru6 . . . 87.063(14) ? Ru4 Ru10 Ru8 . . . 123.358(17) ? Ru4 Ru10 C43 . . . 46.46(14) ? Ru4 Ru10 C101 . . . 116.33(18) ? Ru4 Ru10 C102 . . . 127.73(14) ? Ru4 Ru10 C2 . . . 45.93(10) ? Ru5 Ru10 Ru6 . . . 56.714(12) ? Ru5 Ru10 Ru8 . . . 109.228(15) ? Ru5 Ru10 C43 . . . 88.03(14) ? Ru5 Ru10 C101 . . . 72.3(2) ? Ru5 Ru10 C102 . . . 163.79(16) ? Ru5 Ru10 C2 . . . 43.27(11) ? Ru6 Ru10 Ru8 . . . 53.737(11) ? Ru6 Ru10 C43 . . . 132.74(14) ? Ru6 Ru10 C101 . . . 102.96(18) ? Ru6 Ru10 C102 . . . 130.94(14) ? Ru6 Ru10 C2 . . . 41.20(10) ? Ru8 Ru10 C43 . . . 152.83(13) ? Ru8 Ru10 C101 . . . 111.69(16) ? Ru8 Ru10 C102 . . . 77.29(14) ? Ru8 Ru10 C2 . . . 87.44(10) ? C43 Ru10 C101 . . . 93.2(2) ? C43 Ru10 C102 . . . 91.9(2) ? C43 Ru10 C2 . . . 91.72(17) ? C101 Ru10 C102 . . . 91.5(3) ? C101 Ru10 C2 . . . 115.1(2) ? C102 Ru10 C2 . . . 152.9(2) ? Ru1 C11 O11 . . . 175.6(6) ? Ru1 C12 O12 . . . 177.9(5) ? Ru1 C13 Ru8 . . . 86.6(2) ? Ru1 C13 O13 . . . 137.4(4) ? Ru8 C13 O13 . . . 135.9(5) ? Ru2 C21 O21 . . . 176.9(5) ? Ru2 C22 O22 . . . 179.2(6) ? Ru2 C23 Ru7 . . . 87.2(2) ? Ru2 C23 O23 . . . 138.0(5) ? Ru7 C23 O23 . . . 134.8(5) ? Ru3 C31 O31 . . . 174.8(5) ? Ru3 C32 O32 . . . 172.2(5) ? Ru4 C41 O41 . . . 177.3(5) ? Ru4 C42 O42 . . . 178.7(5) ? Ru4 C43 Ru10 . . . 86.65(18) ? Ru4 C43 O43 . . . 135.9(4) ? Ru10 C43 O43 . . . 137.5(4) ? Ru5 C51 O51 . . . 178.8(5) ? Ru5 C52 O52 . . . 178.0(5) ? Ru5 C53 Ru9 . . . 86.4(2) ? Ru5 C53 O53 . . . 139.9(4) ? Ru9 C53 O53 . . . 133.7(4) ? Ru6 C61 O61 . . . 172.6(5) ? Ru6 C62 O62 . . . 175.3(5) ? Ru7 C71 O71 . . . 173.0(5) ? Ru7 C72 O72 . . . 177.2(5) ? Ru8 C81 O81 . . . 172.1(5) ? Ru8 C82 O82 . . . 176.5(4) ? Ru9 C91 O91 . . . 172.7(6) ? Ru9 C92 O92 . . . 175.0(5) ? Ru10 C101 O101 . . . 173.1(6) ? Ru10 C102 O102 . . . 177.4(4) ? Ru1 C1 Ru2 . . . 93.41(16) ? Ru1 C1 Ru3 . . . 175.7(3) ? Ru1 C1 Ru6 . . . 89.81(16) ? Ru1 C1 Ru7 . . . 91.43(17) ? Ru1 C1 Ru8 . . . 86.05(16) ? Ru2 C1 Ru3 . . . 89.70(16) ? Ru2 C1 Ru6 . . . 176.2(2) ? Ru2 C1 Ru7 . . . 86.71(17) ? Ru2 C1 Ru8 . . . 93.30(19) ? Ru3 C1 Ru6 . . . 87.20(15) ? Ru3 C1 Ru7 . . . 85.70(16) ? Ru3 C1 Ru8 . . . 96.82(17) ? Ru6 C1 Ru7 . . . 95.28(19) ? Ru6 C1 Ru8 . . . 84.85(16) ? Ru7 C1 Ru8 . . . 177.5(2) ? Ru3 C2 Ru4 . . . 89.29(16) ? Ru3 C2 Ru5 . . . 175.6(2) ? Ru3 C2 Ru6 . . . 87.01(14) ? Ru3 C2 Ru9 . . . 96.56(18) ? Ru3 C2 Ru10 . . . 86.15(17) ? Ru4 C2 Ru5 . . . 94.17(16) ? Ru4 C2 Ru6 . . . 174.9(2) ? Ru4 C2 Ru9 . . . 92.16(17) ? Ru4 C2 Ru10 . . . 85.92(16) ? Ru5 C2 Ru6 . . . 89.70(16) ? Ru5 C2 Ru9 . . . 86.00(17) ? Ru5 C2 Ru10 . . . 91.41(17) ? Ru6 C2 Ru9 . . . 84.74(16) ? Ru6 C2 Ru10 . . . 97.37(17) ? Ru9 C2 Ru10 . . . 176.7(2) ? C1111 P11 C1121 . . . 109.7(2) ? C1111 P11 C1131 . . . 108.3(2) ? C1111 P11 N1 . . . 114.1(2) ? C1121 P11 C1131 . . . 107.8(2) ? C1121 P11 N1 . . . 107.7(2) ? C1131 P11 N1 . . . 109.0(2) ? P11 C1111 C1112 . . . 118.4(4) ? P11 C1111 C1116 . . . 121.8(4) ? C1112 C1111 C1116 . . . 119.4(4) ? C1111 C1112 C1113 . . . 119.9(5) ? C1111 C1112 H1112 . . . 119.5 ? C1113 C1112 H1112 . . . 120.7 ? C1112 C1113 C1114 . . . 120.3(6) ? C1112 C1113 H1113 . . . 119.8 ? C1114 C1113 H1113 . . . 119.9 ? C1113 C1114 C1115 . . . 119.8(5) ? C1113 C1114 H1114 . . . 120.2 ? C1115 C1114 H1114 . . . 120.0 ? C1114 C1115 C1116 . . . 120.7(5) ? C1114 C1115 H1115 . . . 118.6 ? C1116 C1115 H1115 . . . 120.7 ? C1111 C1116 C1115 . . . 119.9(5) ? C1111 C1116 H1116 . . . 119.8 ? C1115 C1116 H1116 . . . 120.3 ? P11 C1121 C1122 . . . 119.0(4) ? P11 C1121 C1126 . . . 120.8(4) ? C1122 C1121 C1126 . . . 120.1(5) ? C1121 C1122 C1123 . . . 120.5(6) ? C1121 C1122 H1122 . . . 120.2 ? C1123 C1122 H1122 . . . 119.3 ? C1122 C1123 C1124 . . . 119.2(6) ? C1122 C1123 H1123 . . . 120.1 ? C1124 C1123 H1123 . . . 120.7 ? C1123 C1124 C1125 . . . 119.9(6) ? C1123 C1124 H1124 . . . 118.7 ? C1125 C1124 H1124 . . . 121.4 ? C1124 C1125 C1126 . . . 121.8(6) ? C1124 C1125 H1125 . . . 119.4 ? C1126 C1125 H1125 . . . 118.9 ? C1121 C1126 C1125 . . . 118.6(5) ? C1121 C1126 H1126 . . . 120.9 ? C1125 C1126 H1126 . . . 120.5 ? P11 C1131 C1132 . . . 118.6(4) ? P11 C1131 C1136 . . . 120.4(4) ? C1132 C1131 C1136 . . . 120.9(5) ? C1131 C1132 C1133 . . . 119.0(5) ? C1131 C1132 H1132 . . . 120.3 ? C1133 C1132 H1132 . . . 120.7 ? C1132 C1133 C1134 . . . 119.9(5) ? C1132 C1133 H1133 . . . 118.8 ? C1134 C1133 H1133 . . . 121.3 ? C1133 C1134 C1135 . . . 121.0(6) ? C1133 C1134 H1134 . . . 118.2 ? C1135 C1134 H1134 . . . 120.8 ? C1134 C1135 C1136 . . . 120.0(6) ? C1134 C1135 H1135 . . . 120.5 ? C1136 C1135 H1135 . . . 119.5 ? C1131 C1136 C1135 . . . 119.2(5) ? C1131 C1136 H1136 . . . 120.3 ? C1135 C1136 H1136 . . . 120.4 ? P11 N1 P12 . . . 143.1(3) ? N1 P12 C1211 . . . 107.7(2) ? N1 P12 C1221 . . . 112.3(3) ? N1 P12 C1231 . . . 113.7(2) ? C1211 P12 C1221 . . . 106.0(2) ? C1211 P12 C1231 . . . 108.0(2) ? C1221 P12 C1231 . . . 108.8(2) ? P12 C1211 C1212 . . . 118.4(4) ? P12 C1211 C1216 . . . 121.1(3) ? C1212 C1211 C1216 . . . 120.4(4) ? C1211 C1212 C1213 . . . 119.5(5) ? C1211 C1212 H1212 . . . 120.0 ? C1213 C1212 H1212 . . . 120.5 ? C1212 C1213 C1214 . . . 120.0(5) ? C1212 C1213 H1213 . . . 120.2 ? C1214 C1213 H1213 . . . 119.8 ? C1213 C1214 C1215 . . . 120.3(5) ? C1213 C1214 H1214 . . . 119.9 ? C1215 C1214 H1214 . . . 119.8 ? C1214 C1215 C1216 . . . 120.7(6) ? C1214 C1215 H1215 . . . 120.1 ? C1216 C1215 H1215 . . . 119.1 ? C1211 C1216 C1215 . . . 119.1(5) ? C1211 C1216 H1216 . . . 120.3 ? C1215 C1216 H1216 . . . 120.6 ? P12 C1221 C1222 . . . 120.1(5) ? P12 C1221 C1226 . . . 120.5(4) ? C1222 C1221 C1226 . . . 119.4(5) ? C1221 C1222 C1223 . . . 121.3(7) ? C1221 C1222 H1222 . . . 118.8 ? C1223 C1222 H1222 . . . 119.9 ? C1222 C1223 C1224 . . . 118.9(7) ? C1222 C1223 H1223 . . . 120.8 ? C1224 C1223 H1223 . . . 120.3 ? C1223 C1224 C1225 . . . 120.5(7) ? C1223 C1224 H1224 . . . 118.7 ? C1225 C1224 H1224 . . . 120.7 ? C1224 C1225 C1226 . . . 120.5(7) ? C1224 C1225 H1225 . . . 120.5 ? C1226 C1225 H1225 . . . 118.9 ? C1221 C1226 C1225 . . . 119.3(6) ? C1221 C1226 H1226 . . . 119.7 ? C1225 C1226 H1226 . . . 120.9 ? P12 C1231 C1232 . . . 116.6(4) ? P12 C1231 C1236 . . . 123.9(4) ? C1232 C1231 C1236 . . . 119.5(5) ? C1231 C1232 C1233 . . . 120.4(5) ? C1231 C1232 H1232 . . . 119.5 ? C1233 C1232 H1232 . . . 120.1 ? C1232 C1233 C1234 . . . 119.6(6) ? C1232 C1233 H1233 . . . 119.8 ? C1234 C1233 H1233 . . . 120.6 ? C1233 C1234 C1235 . . . 120.4(6) ? C1233 C1234 H1234 . . . 120.2 ? C1235 C1234 H1234 . . . 119.4 ? C1234 C1235 C1236 . . . 120.3(6) ? C1234 C1235 H1235 . . . 119.8 ? C1236 C1235 H1235 . . . 119.9 ? C1231 C1236 C1235 . . . 119.8(6) ? C1231 C1236 H1236 . . . 119.7 ? C1235 C1236 H1236 . . . 120.4 ? C2111 P21 C2121 . . . 107.3(2) ? C2111 P21 C2131 . . . 107.5(2) ? C2111 P21 N2 . . . 108.1(2) ? C2121 P21 C2131 . . . 107.5(2) ? C2121 P21 N2 . . . 111.9(2) ? C2131 P21 N2 . . . 114.3(2) ? P21 C2111 C2112 . . . 118.7(4) ? P21 C2111 C2116 . . . 121.8(4) ? C2112 C2111 C2116 . . . 119.5(4) ? C2111 C2112 C2113 . . . 120.6(5) ? C2111 C2112 H2112 . . . 119.3 ? C2113 C2112 H2112 . . . 120.1 ? C2112 C2113 C2114 . . . 119.4(5) ? C2112 C2113 H2113 . . . 120.2 ? C2114 C2113 H2113 . . . 120.4 ? C2113 C2114 C2115 . . . 120.6(5) ? C2113 C2114 H2114 . . . 120.1 ? C2115 C2114 H2114 . . . 119.4 ? C2114 C2115 C2116 . . . 120.3(6) ? C2114 C2115 H2115 . . . 120.1 ? C2116 C2115 H2115 . . . 119.6 ? C2111 C2116 C2115 . . . 119.7(5) ? C2111 C2116 H2116 . . . 119.6 ? C2115 C2116 H2116 . . . 120.7 ? P21 C2121 C2122 . . . 119.2(4) ? P21 C2121 C2126 . . . 122.3(4) ? C2122 C2121 C2126 . . . 118.5(5) ? C2121 C2122 C2123 . . . 121.1(6) ? C2121 C2122 H2122 . . . 119.3 ? C2123 C2122 H2122 . . . 119.6 ? C2122 C2123 C2124 . . . 120.0(6) ? C2122 C2123 H2123 . . . 119.8 ? C2124 C2123 H2123 . . . 120.2 ? C2123 C2124 C2125 . . . 120.2(6) ? C2123 C2124 H2124 . . . 119.9 ? C2125 C2124 H2124 . . . 119.8 ? C2124 C2125 C2126 . . . 119.9(6) ? C2124 C2125 H2125 . . . 120.1 ? C2126 C2125 H2125 . . . 120.0 ? C2121 C2126 C2125 . . . 120.3(6) ? C2121 C2126 H2126 . . . 120.1 ? C2125 C2126 H2126 . . . 119.6 ? P21 C2131 C2132 . . . 117.9(4) ? P21 C2131 C2136 . . . 121.9(4) ? C2132 C2131 C2136 . . . 120.1(4) ? C2131 C2132 C2133 . . . 120.0(5) ? C2131 C2132 H2132 . . . 120.0 ? C2133 C2132 H2132 . . . 120.0 ? C2132 C2133 C2134 . . . 120.5(5) ? C2132 C2133 H2133 . . . 119.8 ? C2134 C2133 H2133 . . . 119.7 ? C2133 C2134 C2135 . . . 119.2(5) ? C2133 C2134 H2134 . . . 120.5 ? C2135 C2134 H2134 . . . 120.3 ? C2134 C2135 C2136 . . . 120.8(5) ? C2134 C2135 H2135 . . . 119.7 ? C2136 C2135 H2135 . . . 119.5 ? C2131 C2136 C2135 . . . 119.4(5) ? C2131 C2136 H2136 . . . 120.3 ? C2135 C2136 H2136 . . . 120.3 ? P21 N2 P22 . . . 141.7(3) ? N2 P22 C2211 . . . 114.4(2) ? N2 P22 C2221 . . . 107.3(2) ? N2 P22 C2231 . . . 111.2(2) ? C2211 P22 C2221 . . . 107.9(2) ? C2211 P22 C2231 . . . 107.7(2) ? C2221 P22 C2231 . . . 108.2(2) ? P22 C2211 C2212 . . . 119.7(3) ? P22 C2211 C2216 . . . 120.4(4) ? C2212 C2211 C2216 . . . 119.7(4) ? C2211 C2212 C2213 . . . 120.2(5) ? C2211 C2212 H2212 . . . 119.7 ? C2213 C2212 H2212 . . . 120.1 ? C2212 C2213 C2214 . . . 120.1(5) ? C2212 C2213 H2213 . . . 120.4 ? C2214 C2213 H2213 . . . 119.5 ? C2213 C2214 C2215 . . . 120.4(5) ? C2213 C2214 H2214 . . . 120.5 ? C2215 C2214 H2214 . . . 119.0 ? C2214 C2215 C2216 . . . 119.9(5) ? C2214 C2215 H2215 . . . 120.0 ? C2216 C2215 H2215 . . . 120.1 ? C2211 C2216 C2215 . . . 119.6(5) ? C2211 C2216 H2216 . . . 119.8 ? C2215 C2216 H2216 . . . 120.6 ? P22 C2221 C2222 . . . 119.1(4) ? P22 C2221 C2226 . . . 121.0(4) ? C2222 C2221 C2226 . . . 119.9(5) ? C2221 C2222 C2223 . . . 119.5(5) ? C2221 C2222 H2222 . . . 120.4 ? C2223 C2222 H2222 . . . 120.2 ? C2222 C2223 C2224 . . . 120.9(5) ? C2222 C2223 H2223 . . . 119.9 ? C2224 C2223 H2223 . . . 119.2 ? C2223 C2224 C2225 . . . 120.3(6) ? C2223 C2224 H2224 . . . 120.2 ? C2225 C2224 H2224 . . . 119.5 ? C2224 C2225 C2226 . . . 119.7(6) ? C2224 C2225 H2225 . . . 120.3 ? C2226 C2225 H2225 . . . 120.0 ? C2221 C2226 C2225 . . . 119.7(5) ? C2221 C2226 H2226 . . . 120.2 ? C2225 C2226 H2226 . . . 120.1 ? P22 C2231 C2232 . . . 118.2(4) ? P22 C2231 C2236 . . . 122.4(3) ? C2232 C2231 C2236 . . . 119.3(5) ? C2231 C2232 C2233 . . . 120.1(5) ? C2231 C2232 H2232 . . . 119.9 ? C2233 C2232 H2232 . . . 120.0 ? C2232 C2233 C2234 . . . 120.3(5) ? C2232 C2233 H2233 . . . 119.8 ? C2234 C2233 H2233 . . . 119.9 ? C2233 C2234 C2235 . . . 120.5(5) ? C2233 C2234 H2234 . . . 120.5 ? C2235 C2234 H2234 . . . 119.0 ? C2234 C2235 C2236 . . . 120.1(5) ? C2234 C2235 H2235 . . . 120.1 ? C2236 C2235 H2235 . . . 119.8 ? C2231 C2236 C2235 . . . 119.7(4) ? C2231 C2236 H2236 . . . 119.5 ? C2235 C2236 H2236 . . . 120.8 ? Cl11 C10 Cl12 . . . 111.7(4) ? Cl11 C10 H10a . . . 109.8 ? Cl11 C10 H10b . . . 109.8 ? Cl12 C10 H10a . . . 109.1 ? Cl12 C10 H10b . . . 109.1 ? H10a C10 H10b . . . 107.3 ? Cl21 C20 Cl22 . . . 115.2(5) ? Cl21 C20 H20a . . . 109.6 ? Cl21 C20 H20b . . . 108.1 ? Cl22 C20 H20a . . . 109.6 ? Cl22 C20 H20b . . . 108.1 ? H20a C20 H20b . . . 105.8 ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _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 2876 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 18 _reflns_limit_k_min -27 _reflns_limit_k_max 27 _reflns_limit_l_min -35 _reflns_limit_l_max 35 _reflns_number_observed ? _reflns_d_resolution_high .658 _reflns_d_resolution_low 15.67 _diffrn_reflns_av_sigmaI/netI .082 _diffrn_reflns_theta_min 1.3 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _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 .088 _refine_ls_wR_factor_all .083 _refine_ls_goodness_of_fit_all 1.166 _refine_ls_shift/su_mean .006 #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_br846 _database_code_CSD 181264 _audit_creation_method Xtal3.6 _audit_creation_date 01-12-05 _audit_update_record ? # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C70.5 H54.5 Cl1.5 N2 O12 P4 Ru6' _chemical_formula_moiety ? _chemical_formula_weight 1905.21 _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 13.0790(10) _cell_length_b 15.2540(10) _cell_length_c 19.114(2) _cell_angle_alpha 90.636(2) _cell_angle_beta 99.454(2) _cell_angle_gamma 105.195(2) _cell_volume 3624.2(5) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.746 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7470 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 23.3 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.422 _exptl_crystal_description prism _exptl_crystal_size_max .49 _exptl_crystal_size_mid .36 _exptl_crystal_size_min .3 _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 .57 _exptl_absorpt_correction_T_max .80 _diffrn_reflns_number 72818 _reflns_number_total 25430 _reflns_Friedel_coverage 0 _reflns_number_gt 19971 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 32.21 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .046 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .061 _refine_ls_wR_factor_ref .113 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_number_reflns 19208 _refine_ls_number_parameters 972 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .191 _refine_diff_density_min -1.391 _refine_diff_density_max 1.831 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _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 ? 0 141 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 109 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cl ? 0 3 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 24 .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 .57368(4) .17871(3) .68460(3) .02461(17) Uani ? ? .8818(5) ? ? Ru2 .59168(3) .32850(3) .78017(2) .01804(15) Uani ? ? .8818(5) ? ? Ru3 .59179(3) .45804(3) .68299(2) .02112(16) Uani ? ? .8818(5) ? ? Ru4 .74099(4) .62401(3) .68306(2) .02256(16) Uani ? ? .8818(5) ? ? Ru5 .81399(3) .48380(3) .75797(2) .01919(15) Uani ? ? .8818(5) ? ? Ru6 .71142(3) .34362(3) .66139(2) .02129(16) Uani ? ? .8818(5) ? ? Ru1' .5849(3) .2223(2) .66230(19) .0258(12) Uani ? ? .1182(5) ? ? Ru2' .6061(3) .3571(2) .77251(15) .0216(11) Uani ? ? .1182(5) ? ? Ru3' .5956(3) .4952(2) .68274(18) .0255(12) Uani ? ? .1182(5) ? ? Ru4' .7571(4) .6512(3) .6903(2) .0323(15) Uani ? ? .1182(5) ? ? Ru5' .8291(3) .5076(2) .74711(17) .0214(11) Uani ? ? .1182(5) ? ? Ru6' .7010(3) .3922(2) .62522(16) .0230(11) Uani ? ? .1182(5) ? ? P1' .4615(11) .1137(9) .7034(7) .032(2) Uiso ? ? .1182(5) ? ? P2' .4640(9) .2654(8) .8071(6) .026(2) Uiso ? ? .1182(5) ? ? P3' .9153(14) .7285(11) .7110(9) .045(3) Uiso ? ? .1182(5) ? ? P4' .9919(16) .5787(13) .7467(10) .053(4) Uiso ? ? .1182(5) ? ? C11 .5881(6) .1076(5) .6081(4) .052(3) Uani ? ? 1.00000 ? ? O11 .6003(7) .0705(5) .5584(4) .085(4) Uani ? ? 1.00000 ? ? C12 .6673(5) .1350(4) .7553(4) .043(3) Uani ? ? 1.00000 ? ? O12 .7214(5) .1056(5) .7930(4) .069(3) Uani ? ? 1.00000 ? ? C21 .5886(5) .4323(4) .8365(3) .036(2) Uani ? ? 1.00000 ? ? O21 .5821(5) .4856(3) .8766(3) .051(2) Uani ? ? 1.00000 ? ? C22 .6708(5) .2818(4) .8529(3) .034(2) Uani ? ? 1.00000 ? ? O22 .7200(4) .2541(4) .9008(3) .052(2) Uani ? ? 1.00000 ? ? C31 .4955(6) .4606(5) .5996(4) .045(3) Uani ? ? 1.00000 ? ? O31 .4325(6) .4593(5) .5514(4) .086(4) Uani ? ? 1.00000 ? ? C32 .5232(6) .5340(5) .7259(4) .044(3) Uani ? ? 1.00000 ? ? O32 .4740(6) .5773(5) .7491(4) .074(4) Uani ? ? 1.00000 ? ? C41 .6634(6) .6864(5) .6172(4) .046(3) Uani ? ? 1.00000 ? ? O41 .6140(6) .7203(4) .5777(3) .071(3) Uani ? ? 1.00000 ? ? C42 .7157(5) .6807(4) .7667(4) .039(3) Uani ? ? 1.00000 ? ? O42 .7030(5) .7169(4) .8156(3) .060(3) Uani ? ? 1.00000 ? ? C51 .8141(5) .5438(4) .8438(3) .033(2) Uani ? ? 1.00000 ? ? O51 .8124(5) .5793(4) .8964(3) .055(2) Uani ? ? 1.00000 ? ? C52 .8701(5) .3887(4) .7971(4) .041(3) Uani ? ? 1.00000 ? ? O52 .9127(4) .3398(4) .8249(4) .062(3) Uani ? ? 1.00000 ? ? C61 .6927(5) .3210(5) .5644(4) .041(3) Uani ? ? 1.00000 ? ? O61 .6771(6) .3059(4) .5036(3) .064(3) Uani ? ? 1.00000 ? ? C62 .8018(5) .2651(5) .6757(4) .047(3) Uani ? ? 1.00000 ? ? O62 .8598(4) .2175(4) .6798(4) .060(3) Uani ? ? 1.00000 ? ? C1 .5485(5) .3131(4) .6677(3) .032(2) Uani ? ? 1.00000 ? ? C2 .4673(5) .2511(4) .6198(3) .036(2) Uani ? ? 1.00000 ? ? C3 .7402(4) .4873(3) .6509(3) .0267(18) Uani ? ? 1.00000 ? ? C4 .7704(5) .5439(4) .5947(3) .031(2) Uani ? ? 1.00000 ? ? P1 .42524(12) .07927(10) .71558(9) .0262(5) Uani ? ? .8818(5) ? ? C111 .4248(6) -.0383(4) .7305(5) .050(3) Uani ? ? 1.00000 ? ? C112 .3599(10) -.0885(8) .7691(6) .034(2) Uiso ? ? .50000 ? ? C113 .3707(14) -.1832(12) .7794(9) .056(4) Uiso ? ? .50000 ? ? C114 .4230(17) -.2191(15) .7392(11) .070(5) Uiso ? ? .50000 ? ? C115 .463(3) -.171(2) .6821(17) .110(9) Uiso ? ? .50000 ? ? C116 .468(2) -.071(2) .6629(16) .102(8) Uiso ? ? .50000 ? ? C112' .3483(17) -.0953(15) .7776(11) .071(5) Uiso ? ? .50000 ? ? C113' .3432(10) -.1791(8) .7889(7) .035(2) Uiso ? ? .50000 ? ? C114' .4191(13) -.2186(11) .7694(9) .050(3) Uiso ? ? .50000 ? ? C115' .4974(12) -.1686(10) .7258(8) .045(3) Uiso ? ? .50000 ? ? C116' .4953(10) -.0809(8) .7090(7) .036(2) Uiso ? ? .50000 ? ? C10 .4075(5) .1194(4) .8014(3) .036(2) Uani ? ? 1.00000 ? ? C121 .3028(6) .0664(5) .6536(4) .043(3) Uani ? ? 1.00000 ? ? C122 .2091(11) .0699(9) .6671(7) .039(3) Uiso ? ? .50000 ? ? C123 .1223(14) .0662(12) .6098(9) .055(4) Uiso ? ? .50000 ? ? C124 .1365(14) .0626(11) .5452(9) .053(3) Uiso ? ? .50000 ? ? C125 .2295(13) .0461(11) .5219(9) .051(3) Uiso ? ? .50000 ? ? C126 .3151(11) .0483(9) .5788(7) .041(3) Uiso ? ? .50000 ? ? C122' .2017(13) .0481(11) .6944(9) .052(3) Uiso ? ? .50000 ? ? C123' .1055(15) .0418(13) .6472(10) .061(4) Uiso ? ? .50000 ? ? C124' .0963(18) .0528(15) .5762(12) .072(5) Uiso ? ? .50000 ? ? C125' .1835(15) .0652(13) .5429(10) .060(4) Uiso ? ? .50000 ? ? C126' .2908(14) .0756(12) .5873(9) .056(4) Uiso ? ? .50000 ? ? P2 .43570(11) .24334(9) .81335(8) .0206(5) Uani ? ? .8818(5) ? ? C211 .3105(4) .2691(4) .7743(3) .029(2) Uani ? ? 1.00000 ? ? C212 .3064(5) .3305(4) .7226(4) .037(2) Uani ? ? 1.00000 ? ? C213 .2127(5) .3528(5) .6955(4) .047(3) Uani ? ? 1.00000 ? ? C214 .1194(5) .3104(5) .7213(4) .045(3) Uani ? ? 1.00000 ? ? C215 .1205(5) .2494(5) .7717(4) .047(3) Uani ? ? 1.00000 ? ? C216 .2155(5) .2275(5) .7990(4) .042(3) Uani ? ? 1.00000 ? ? C20 1.0008(5) .6995(4) .7617(3) .032(2) Uani ? ? 1.00000 ? ? C221 .4387(5) .2636(4) .9078(3) .034(2) Uani ? ? 1.00000 ? ? C222 .4797(7) .2103(6) .9591(4) .048(3) Uani ? ? 1.00000 ? ? C223 .4924(8) .2334(7) 1.0304(4) .060(4) Uani ? ? 1.00000 ? ? C224 .4583(8) .3070(7) 1.0518(4) .063(4) Uani ? ? 1.00000 ? ? C225 .4142(8) .3554(6) 1.0027(4) .057(4) Uani ? ? 1.00000 ? ? C226 .4047(6) .3360(5) .9302(4) .046(3) Uani ? ? 1.00000 ? ? P3 .90548(13) .73227(10) .69190(8) .0269(6) Uani ? ? .8818(5) ? ? C311 .9737(6) .7550(4) .6155(4) .042(3) Uani ? ? 1.00000 ? ? C312 1.0844(7) .8004(6) .6268(5) .059(4) Uani ? ? 1.00000 ? ? C313 1.1378(9) .8223(8) .5677(7) .085(6) Uani ? ? 1.00000 ? ? C314 1.0791(10) .7976(6) .5015(6) .077(5) Uani ? ? 1.00000 ? ? C315 .9681(9) .7576(5) .4894(5) .068(4) Uani ? ? 1.00000 ? ? C316 .9181(7) .7365(5) .5484(4) .049(3) Uani ? ? 1.00000 ? ? C321 .9099(6) .8487(4) .7227(4) .046(3) Uani ? ? 1.00000 ? ? C322 .9822(7) .8976(5) .7790(6) .076(5) Uani ? ? 1.00000 ? ? C323 .9799(9) .9829(6) .7988(8) .101(7) Uani ? ? 1.00000 ? ? C324 .9082(8) 1.0258(5) .7586(8) .093(6) Uani ? ? 1.00000 ? ? C325 .8387(9) .9791(5) .6966(7) .084(6) Uani ? ? 1.00000 ? ? C326 .8385(8) .8903(6) .6827(6) .067(5) Uani ? ? 1.00000 ? ? P4 .98663(12) .57489(10) .75710(7) .0220(5) Uani ? ? .8818(5) ? ? C411 1.0542(5) .5584(4) .6825(3) .029(2) Uani ? ? 1.00000 ? ? C412 1.1553(5) .6170(4) .6778(3) .038(2) Uani ? ? 1.00000 ? ? C413 1.2075(7) .6052(5) .6234(4) .049(3) Uani ? ? 1.00000 ? ? C414 1.1617(6) .5325(5) .5720(4) .045(3) Uani ? ? 1.00000 ? ? C415 1.0628(6) .4746(4) .5773(3) .039(3) Uani ? ? 1.00000 ? ? C416 1.0083(5) .4861(4) .6322(3) .032(2) Uani ? ? 1.00000 ? ? C421 1.0875(5) .5663(4) .8341(3) .034(2) Uani ? ? 1.00000 ? ? C422 1.0798(7) .6011(8) .9009(4) .067(4) Uani ? ? 1.00000 ? ? C423 1.1538(9) .5939(8) .9598(5) .077(5) Uani ? ? 1.00000 ? ? C424 1.2424(10) .5566(8) .9520(5) .084(6) Uani ? ? 1.00000 ? ? C425 1.2476(10) .5285(9) .8895(6) .089(6) Uani ? ? 1.00000 ? ? C426 1.1707(9) .5279(7) .8287(4) .068(4) Uani ? ? 1.00000 ? ? Cl1 .9561(9) .7278(7) 1.0484(5) .093(6) Uani ? ? .318(3) ? ? Cl2 .8345(6) .8605(5) 1.0330(4) .062(3) Uani ? ? .318(3) ? ? Cl3 .9439(6) .8282(5) .9218(3) .060(3) Uani ? ? .318(3) ? ? C0 .8735(12) .7760(10) .9872(8) .053(5) Uiso ? ? .318(3) ? ? Cl1' .8924(15) .7053(17) 1.0362(10) .176(18) Uani ? ? .182(3) ? ? Cl2' 1.0566(17) .8495(17) 1.0823(10) .151(18) Uani ? ? .182(3) ? ? Cl3' 1.0030(17) .7969(12) .9451(13) .140(16) Uani ? ? .182(3) ? ? C0' .9548(13) .8057(11) 1.0167(9) .18(5) Uiso ? ? .182(3) ? ? C012 .698(2) -.0774(13) .8787(14) .183(17) Uani ? ? 1.00000 ? ? C011 .6250(13) -.0306(10) .8974(7) .103(8) Uani ? ? 1.00000 ? ? N011 .5676(13) .0085(9) .9140(7) .133(9) Uani ? ? 1.00000 ? ? C022 .7522(18) .1498(18) 1.0449(10) .178(17) Uani ? ? 1.00000 ? ? C021 .7622(11) .0648(15) 1.0735(8) .142(12) Uani ? ? 1.00000 ? ? N021 .7775(10) -.0041(12) 1.0954(10) .174(12) Uani ? ? 1.00000 ? ? H2a .49246 .29193 .58520 .04300 Uiso ? ? 1.00000 ? ? H2b .41133 .19641 .60920 .04300 Uiso ? ? 1.00000 ? ? H4a .84064 .58542 .60151 .03900 Uiso ? ? 1.00000 ? ? H4b .72327 .53928 .55097 .03900 Uiso ? ? 1.00000 ? ? H112 .30535 -.06961 .78799 .04600 Uiso ? ? .50000 ? ? H113 .33739 -.21379 .81846 .08200 Uiso ? ? .50000 ? ? H114 .42765 -.27956 .75093 .11100 Uiso ? ? .50000 ? ? H115 .49635 -.20309 .65126 .18400 Uiso ? ? .50000 ? ? H116 .50121 -.03516 .63092 .16400 Uiso ? ? .50000 ? ? H112' .30961 -.06140 .80650 .04600 Uiso ? ? .50000 ? ? H113' .28626 -.21751 .80903 .08200 Uiso ? ? .50000 ? ? H114' .42304 -.27954 .78129 .11100 Uiso ? ? .50000 ? ? H115' .54985 -.19408 .71081 .18400 Uiso ? ? .50000 ? ? H116' .54781 -.04681 .68404 .16400 Uiso ? ? .50000 ? ? H122 .19619 .07496 .71471 .05800 Uiso ? ? .50000 ? ? H123 .05656 .07435 .61764 .06700 Uiso ? ? .50000 ? ? H124 .07543 .06341 .50815 .06700 Uiso ? ? .50000 ? ? H125 .23235 .03761 .47327 .06900 Uiso ? ? .50000 ? ? H126 .37905 .03721 .56675 .05800 Uiso ? ? .50000 ? ? H122' .20590 .04442 .74676 .08400 Uiso ? ? .50000 ? ? H123' .04183 .03048 .66459 .08600 Uiso ? ? .50000 ? ? H124' .02399 .04161 .54993 .08800 Uiso ? ? .50000 ? ? H125' .17361 .08021 .49592 .06700 Uiso ? ? .50000 ? ? H126' .35366 .08576 .56480 .05600 Uiso ? ? .50000 ? ? H10a .45450 .09755 .84079 .04500 Uiso ? ? 1.00000 ? ? H10b .33458 .09058 .81076 .04500 Uiso ? ? 1.00000 ? ? H212 .37104 .35791 .70635 .04600 Uiso ? ? 1.00000 ? ? H213 .21067 .39533 .66201 .05700 Uiso ? ? 1.00000 ? ? H214 .05182 .32028 .70221 .05800 Uiso ? ? 1.00000 ? ? H215 .05433 .21917 .79016 .06300 Uiso ? ? 1.00000 ? ? H216 .21528 .18081 .83616 .05300 Uiso ? ? 1.00000 ? ? H20a 1.07247 .72878 .75570 .04100 Uiso ? ? 1.00000 ? ? H20b .99041 .71476 .80745 .04100 Uiso ? ? 1.00000 ? ? H222 .50772 .16159 .94671 .06100 Uiso ? ? 1.00000 ? ? H223 .52662 .20047 1.06668 .08500 Uiso ? ? 1.00000 ? ? H224 .46981 .32325 1.10337 .07900 Uiso ? ? 1.00000 ? ? H225 .39022 .40701 1.01802 .07500 Uiso ? ? 1.00000 ? ? H226 .36953 .36525 .89820 .05700 Uiso ? ? 1.00000 ? ? H312 1.12162 .81831 .67402 .07400 Uiso ? ? 1.00000 ? ? H313 1.20909 .85135 .57492 .09900 Uiso ? ? 1.00000 ? ? H314 1.11322 .80951 .46109 .09700 Uiso ? ? 1.00000 ? ? H315 .92685 .74521 .44207 .09200 Uiso ? ? 1.00000 ? ? H316 .83789 .70744 .54141 .06300 Uiso ? ? 1.00000 ? ? H322 1.02646 .86393 .81179 .10100 Uiso ? ? 1.00000 ? ? H323 1.01986 1.00843 .84987 .13200 Uiso ? ? 1.00000 ? ? H324 .90776 1.08422 .77472 .13600 Uiso ? ? 1.00000 ? ? H325 .78585 1.00379 .67099 .09800 Uiso ? ? 1.00000 ? ? H326 .79056 .85766 .63941 .08800 Uiso ? ? 1.00000 ? ? H412 1.18621 .66443 .71235 .04700 Uiso ? ? 1.00000 ? ? H413 1.27662 .64578 .62001 .06000 Uiso ? ? 1.00000 ? ? H414 1.19623 .52227 .53475 .05600 Uiso ? ? 1.00000 ? ? H415 1.02967 .42534 .54181 .04600 Uiso ? ? 1.00000 ? ? H416 .93921 .44450 .63469 .03500 Uiso ? ? 1.00000 ? ? H422 1.02452 .62748 .90483 .07700 Uiso ? ? 1.00000 ? ? H423 1.15317 .62220 1.00389 .09900 Uiso ? ? 1.00000 ? ? H424 1.28995 .55104 .99404 .09700 Uiso ? ? 1.00000 ? ? H425 1.31134 .50618 .88160 .10600 Uiso ? ? 1.00000 ? ? H426 1.17791 .50248 .78321 .07500 Uiso ? ? 1.00000 ? ? H012a .71932 -.04894 .83682 .22500 Uiso ? ? 1.00000 ? ? H012b .65864 -.13823 .86654 .22500 Uiso ? ? 1.00000 ? ? H012c .75762 -.07535 .91727 .22500 Uiso ? ? 1.00000 ? ? H022a .67399 .13804 1.02773 .24000 Uiso ? ? 1.00000 ? ? H022b .78153 .14882 1.00018 .24000 Uiso ? ? 1.00000 ? ? H022c .78363 .19728 1.07274 .24000 Uiso ? ? 1.00000 ? ? H0 .81421 .72615 .96958 .07500 Uiso ? ? .318(3) ? ? H0' .89832 .83567 1.00379 .08500 Uiso ? ? .182(3) ? ? 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 .0236(2) .01792(18) .0316(2) .00390(15) .00622(16) -.00768(15) Ru2 .01793(17) .01661(17) .01915(18) .00577(13) .00039(13) -.00312(13) Ru3 .01889(18) .02031(18) .0242(2) .00680(14) .00132(14) .00114(14) Ru4 .0260(2) .01777(18) .0248(2) .00822(15) .00294(15) -.00013(14) Ru5 .01979(18) .01730(17) .01894(18) .00378(13) .00103(13) -.00090(13) Ru6 .02049(19) .01859(18) .0249(2) .00499(14) .00497(15) -.00320(14) Ru1' .0313(16) .0235(14) .0256(15) .0162(13) .0000(12) -.0082(11) Ru2' .0350(16) .0245(14) .0111(11) .0158(12) .0078(11) .0032(10) Ru3' .0331(17) .0284(15) .0231(14) .0196(13) .0092(12) .0116(12) Ru4' .048(2) .0286(16) .0342(18) .0286(16) .0158(16) .0031(13) Ru5' .0226(14) .0192(13) .0227(14) .0071(11) .0018(11) .0055(10) Ru6' .0193(13) .0350(16) .0163(12) .0132(12) -.0015(10) -.0085(11) C11 .044(4) .039(3) .067(5) -.007(3) .026(3) -.021(3) O11 .110(6) .071(4) .076(5) .011(4) .042(4) -.034(4) C12 .036(3) .032(3) .060(4) .006(2) .012(3) -.003(3) O12 .060(4) .065(4) .089(5) .034(3) .003(3) .019(3) C21 .036(3) .029(3) .045(3) .010(2) .014(2) -.004(2) O21 .072(4) .037(2) .046(3) .011(2) .026(3) -.010(2) C22 .029(3) .041(3) .028(3) .006(2) -.005(2) -.002(2) O22 .035(2) .070(4) .047(3) .020(2) -.014(2) .007(2) C31 .039(3) .050(4) .041(3) .011(3) -.003(3) .011(3) O31 .067(4) .101(6) .063(4) .004(4) -.033(3) .028(4) C32 .042(3) .041(3) .056(4) .024(3) .010(3) .001(3) O32 .069(4) .065(4) .111(6) .041(3) .039(4) .007(4) C41 .050(4) .049(4) .045(4) .027(3) .007(3) .002(3) O41 .093(5) .064(4) .061(4) .043(4) -.005(3) .015(3) C42 .040(3) .029(3) .052(4) .010(2) .018(3) -.006(2) O42 .079(4) .049(3) .059(3) .018(3) .035(3) -.003(2) C51 .036(3) .032(3) .022(2) -.001(2) .002(2) -.0056(19) O51 .056(3) .065(3) .033(2) -.001(3) .009(2) -.016(2) C52 .031(3) .036(3) .051(4) .008(2) -.005(3) .002(3) O52 .038(3) .038(3) .109(5) .013(2) .007(3) .026(3) C61 .040(3) .041(3) .040(3) .001(3) .018(3) -.004(2) O61 .089(5) .056(3) .040(3) -.002(3) .028(3) -.005(2) C62 .028(3) .041(3) .070(5) .003(2) .010(3) -.015(3) O62 .038(3) .042(3) .106(5) .022(2) .019(3) .007(3) C1 .030(2) .035(3) .030(3) .009(2) .007(2) -.003(2) C2 .029(3) .040(3) .030(3) -.004(2) .002(2) -.001(2) C3 .025(2) .022(2) .032(2) .0074(17) .0024(18) -.0041(17) C4 .033(3) .032(3) .028(2) .011(2) .003(2) -.005(2) P1 .0226(6) .0188(6) .0358(8) .0045(5) .0035(5) -.0045(5) C111 .053(4) .026(3) .070(5) .017(3) -.002(3) -.012(3) C10 .044(3) .027(2) .040(3) .016(2) .006(2) -.000(2) C121 .041(3) .038(3) .044(3) .012(3) -.012(3) -.006(3) P2 .0197(6) .0164(5) .0259(6) .0049(4) .0043(5) -.0014(4) C211 .026(2) .026(2) .037(3) .0106(18) .001(2) -.004(2) C212 .024(2) .039(3) .046(3) .010(2) .002(2) .008(2) C213 .032(3) .055(4) .059(4) .020(3) .005(3) .013(3) C214 .030(3) .051(4) .058(4) .019(3) .002(3) -.004(3) C215 .024(3) .054(4) .060(4) .005(3) .006(3) .001(3) C216 .030(3) .042(3) .051(4) .004(2) .009(3) .007(3) C20 .033(3) .023(2) .035(3) .004(2) -.002(2) -.013(2) C221 .036(3) .036(3) .033(3) .013(2) .010(2) .002(2) C222 .057(4) .055(4) .036(3) .022(3) .010(3) .011(3) C223 .071(5) .083(6) .033(3) .029(5) .011(3) .010(4) C224 .072(5) .088(6) .027(3) .017(5) .011(3) -.013(3) C225 .076(6) .064(5) .036(3) .028(4) .013(3) -.016(3) C226 .057(4) .045(3) .042(3) .027(3) .006(3) -.013(3) P3 .0335(8) .0206(6) .0285(7) .0108(6) .0050(6) .0003(5) C311 .058(4) .025(2) .049(4) .018(3) .019(3) .009(2) C312 .053(4) .053(4) .082(6) .026(4) .025(4) .036(4) C313 .080(7) .082(7) .113(9) .031(6) .055(7) .064(7) C314 .112(8) .059(5) .091(7) .043(5) .071(7) .040(5) C315 .119(8) .029(3) .055(5) .005(4) .039(5) .007(3) C316 .076(5) .032(3) .043(4) .016(3) .019(3) .009(3) C321 .042(3) .028(3) .071(5) .015(3) .010(3) -.004(3) C322 .055(5) .039(4) .121(8) .020(3) -.035(5) -.043(5) C323 .080(7) .037(4) .170(12) .026(5) -.036(7) -.051(6) C324 .062(6) .024(3) .188(13) .017(3) .000(7) -.033(5) C325 .072(6) .028(3) .148(11) .020(4) -.003(6) -.001(5) C326 .070(6) .041(4) .094(7) .029(4) .006(5) -.000(4) P4 .0241(6) .0228(6) .0185(6) .0066(5) .0017(5) -.0011(5) C411 .033(3) .026(2) .028(2) .009(2) .006(2) -.0008(18) C412 .043(3) .035(3) .037(3) .006(2) .015(3) -.003(2) C413 .057(4) .043(3) .047(4) .002(3) .025(3) -.002(3) C414 .055(4) .045(3) .044(4) .017(3) .023(3) .003(3) C415 .062(4) .035(3) .027(3) .022(3) .013(3) .002(2) C416 .035(3) .032(3) .033(3) .016(2) .001(2) -.007(2) C421 .033(3) .039(3) .027(2) .010(2) -.003(2) -.003(2) C422 .047(4) .119(8) .030(3) .021(5) -.005(3) -.017(4) C423 .074(6) .085(7) .050(5) .006(5) -.023(4) -.017(5) C424 .105(9) .093(8) .043(5) .031(7) -.025(5) .010(5) C425 .097(8) .104(9) .076(7) .067(7) -.019(6) .000(6) C426 .092(7) .071(5) .047(4) .054(5) -.029(4) -.013(4) Cl1 .128(9) .104(7) .068(5) .071(7) .007(5) .017(5) Cl2 .080(5) .059(4) .053(3) .021(3) .027(3) -.002(3) Cl3 .073(4) .065(4) .044(3) .019(3) .017(3) .004(3) Cl1' .090(14) .22(3) .17(2) -.050(16) .050(15) -.14(2) Cl2' .123(19) .25(3) .075(13) .04(2) .025(12) .043(17) Cl3' .15(2) .085(13) .16(2) .019(14) -.027(17) -.030(14) C012 .22(2) .110(12) .29(3) .117(14) .15(2) .084(15) C011 .142(13) .101(9) .080(8) .068(9) .002(8) .011(7) N011 .199(15) .129(10) .117(10) .125(11) .030(9) .016(8) C022 .18(2) .28(3) .121(15) .13(2) .027(13) .107(17) C021 .069(8) .24(2) .106(11) .030(11) .002(7) .075(13) N021 .071(8) .203(17) .227(18) .018(9) -.010(9) .123(15) # 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 . . 2.8455(6) ? Ru1 Ru6 . . 2.7716(6) ? Ru1 C11 . . 1.874(9) ? Ru1 C12 . . 1.917(7) ? Ru1 C1 . . 2.179(7) ? Ru1 C2 . . 2.227(7) ? Ru1 P1 . . 2.2966(15) ? Ru2 Ru3 . . 2.7269(6) ? Ru2 Ru6 . . 2.9412(7) ? Ru2 C21 . . 1.918(7) ? Ru2 C22 . . 1.857(6) ? Ru2 C1 . . 2.125(6) ? Ru2 P2 . . 2.3035(14) ? Ru3 Ru4 . . 2.7617(6) ? Ru3 Ru5 . . 2.9453(6) ? Ru3 Ru6 . . 2.7004(7) ? Ru3 C31 . . 1.870(7) ? Ru3 C32 . . 1.893(8) ? Ru3 C1 . . 2.138(6) ? Ru3 C3 . . 2.071(6) ? Ru4 Ru5 . . 2.8680(7) ? Ru4 C41 . . 1.907(8) ? Ru4 C42 . . 1.925(7) ? Ru4 C3 . . 2.164(5) ? Ru4 C4 . . 2.215(6) ? Ru4 P3 . . 2.3230(15) ? Ru5 Ru6 . . 2.7157(6) ? Ru5 C51 . . 1.870(6) ? Ru5 C52 . . 1.899(7) ? Ru5 C3 . . 2.123(5) ? Ru5 P4 . . 2.3233(14) ? Ru6 C61 . . 1.847(7) ? Ru6 C62 . . 1.885(8) ? Ru6 C1 . . 2.082(6) ? Ru6 C3 . . 2.142(5) ? Ru1' Ru2' . . 2.856(5) ? Ru1' Ru6' . . 2.803(5) ? Ru1' P1' . . 2.238(13) ? Ru2' Ru3' . . 2.748(5) ? Ru2' P2' . . 2.216(12) ? Ru3' Ru4' . . 2.721(5) ? Ru3' Ru5' . . 3.055(5) ? Ru3' Ru6' . . 2.677(6) ? Ru4' Ru5' . . 2.768(6) ? Ru4' P3' . . 2.066(16) ? Ru5' Ru6' . . 2.900(4) ? Ru5' P4' . . 2.12(2) ? C11 O11 . . 1.155(12) ? C12 O12 . . 1.108(10) ? C21 O21 . . 1.139(9) ? C22 O22 . . 1.177(8) ? C31 O31 . . 1.126(10) ? C32 O32 . . 1.165(12) ? C41 O41 . . 1.131(11) ? C42 O42 . . 1.138(10) ? C51 O51 . . 1.141(8) ? C52 O52 . . 1.130(10) ? C61 O61 . . 1.156(9) ? C62 O62 . . 1.173(10) ? C1 C2 . . 1.412(7) ? C2 H2a . . .952 ? C2 H2b . . .949 ? C3 C4 . . 1.427(8) ? C4 H4a . . .957 ? C4 H4b . . .943 ? P1 C111 . . 1.817(7) ? P1 C10 . . 1.817(7) ? P1 C121 . . 1.793(7) ? C111 C112 . . 1.316(15) ? C111 C116 . . 1.62(3) ? C111 C112' . . 1.56(2) ? C111 C116' . . 1.369(17) ? C112 C113 . . 1.50(2) ? C112 H112 . . .955 ? C113 C114 . . 1.31(3) ? C113 H113 . . .986 ? C114 C115 . . 1.42(4) ? C114 H114 . . .97 ? C115 C116 . . 1.55(5) ? C115 H115 . . .98 ? C116 H116 . . .91 ? C112' C113' . . 1.29(3) ? C112' H112' . . 1.03 ? C113' C114' . . 1.38(2) ? C113' H113' . . .957 ? C114' C115' . . 1.49(2) ? C114' H114' . . .972 ? C115' C116' . . 1.39(2) ? C115' H115' . . .951 ? C10 P2 . . 1.832(6) ? C10 H10a . . 1.008 ? C10 H10b . . .987 ? C121 C122 . . 1.306(17) ? C121 C126 . . 1.495(16) ? C121 C122' . . 1.61(2) ? C121 C126' . . 1.26(2) ? C122 C123 . . 1.43(2) ? C122 H122 . . .959 ? C123 C124 . . 1.28(3) ? C123 H123 . . .94 ? C124 C125 . . 1.44(3) ? C124 H124 . . .979 ? C125 C126 . . 1.42(2) ? C125 H125 . . .944 ? C126 H126 . . .959 ? C122' C123' . . 1.40(2) ? C122' H122' . . .996 ? C123' C124' . . 1.36(3) ? C123' H123' . . .92 ? C124' C125' . . 1.37(3) ? C124' H124' . . .97 ? C125' C126' . . 1.49(3) ? C125' H125' . . .93 ? C126' H126' . . .97 ? P2 C211 . . 1.826(6) ? P2 C221 . . 1.820(6) ? C211 C212 . . 1.374(9) ? C211 C216 . . 1.399(9) ? C212 C213 . . 1.378(10) ? C212 H212 . . .943 ? C213 C214 . . 1.394(10) ? C213 H213 . . .918 ? C214 C215 . . 1.348(11) ? C214 H214 . . .950 ? C215 C216 . . 1.392(10) ? C215 H215 . . .991 ? C216 H216 . . 1.011 ? C20 P3 . . 1.838(6) ? C20 P4 . . 1.861(6) ? C20 H20a . . .953 ? C20 H20b . . .943 ? C221 C222 . . 1.408(10) ? C221 C226 . . 1.382(11) ? C222 C223 . . 1.376(11) ? C222 H222 . . .954 ? C223 C224 . . 1.392(16) ? C223 H223 . . .979 ? C224 C225 . . 1.349(13) ? C224 H224 . . .991 ? C225 C226 . . 1.392(11) ? C225 H225 . . .979 ? C226 H226 . . .898 ? P3 C311 . . 1.825(8) ? P3 C321 . . 1.848(7) ? C311 C312 . . 1.411(11) ? C311 C316 . . 1.354(10) ? C312 C313 . . 1.422(16) ? C312 H312 . . .952 ? C313 C314 . . 1.360(15) ? C313 H313 . . .908 ? C314 C315 . . 1.398(16) ? C314 H314 . . .951 ? C315 C316 . . 1.393(13) ? C315 H315 . . .963 ? C316 H316 . . 1.011 ? C321 C322 . . 1.374(12) ? C321 C326 . . 1.396(13) ? C322 C323 . . 1.361(14) ? C322 H322 . . 1.017 ? C323 C324 . . 1.412(17) ? C323 H323 . . 1.046 ? C324 C325 . . 1.424(16) ? C324 H324 . . .942 ? C325 C326 . . 1.376(13) ? C325 H325 . . .943 ? C326 H326 . . .992 ? P4 C411 . . 1.844(6) ? P4 C421 . . 1.839(6) ? C411 C412 . . 1.406(8) ? C411 C416 . . 1.392(7) ? C412 C413 . . 1.370(11) ? C412 H412 . . .933 ? C413 C414 . . 1.410(10) ? C413 H413 . . .964 ? C414 C415 . . 1.381(10) ? C414 H414 . . .936 ? C415 C416 . . 1.397(10) ? C415 H415 . . .966 ? C416 H416 . . .967 ? C421 C422 . . 1.405(11) ? C421 C426 . . 1.381(14) ? C422 C423 . . 1.386(13) ? C422 H422 . . .927 ? C423 C424 . . 1.44(2) ? C423 H423 . . .945 ? C424 C425 . . 1.282(16) ? C424 H424 . . .952 ? C425 C426 . . 1.405(15) ? C425 H425 . . 1.012 ? C426 H426 . . .976 ? Cl1 C0 . . 1.76(2) ? Cl2 C0 . . 1.777(19) ? Cl3 C0 . . 1.751(17) ? C0 H0 . . .945 ? Cl1' C0' . . 1.61(3) ? Cl2' C0' . . 1.66(2) ? Cl3' C0' . . 1.62(3) ? C0' H0' . . .968 ? C012 C011 . . 1.42(3) ? C012 H012a . . .96 ? C012 H012b . . .942 ? C012 H012c . . .97 ? C011 N011 . . 1.15(3) ? C022 C021 . . 1.44(4) ? C022 H022a . . .99 ? C022 H022b . . .99 ? C022 H022c . . .86 ? C021 N021 . . 1.19(3) ? 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 Ru6 . . . 63.133(16) ? Ru2 Ru1 C11 . . . 162.7(2) ? Ru2 Ru1 C12 . . . 89.0(2) ? Ru2 Ru1 C1 . . . 47.80(15) ? Ru2 Ru1 C2 . . . 79.32(16) ? Ru2 Ru1 P1 . . . 98.89(5) ? Ru6 Ru1 C11 . . . 99.7(2) ? Ru6 Ru1 C12 . . . 99.93(18) ? Ru6 Ru1 C1 . . . 47.93(15) ? Ru6 Ru1 C2 . . . 75.72(15) ? Ru6 Ru1 P1 . . . 158.45(5) ? C11 Ru1 C12 . . . 96.1(3) ? C11 Ru1 C1 . . . 120.1(3) ? C11 Ru1 C2 . . . 95.4(3) ? C11 Ru1 P1 . . . 97.5(2) ? C12 Ru1 C1 . . . 132.4(2) ? C12 Ru1 C2 . . . 168.2(3) ? C12 Ru1 P1 . . . 91.0(2) ? C1 Ru1 C2 . . . 37.4(2) ? C1 Ru1 P1 . . . 111.57(17) ? C2 Ru1 P1 . . . 89.85(16) ? Ru1 Ru2 Ru3 . . . 97.98(2) ? Ru1 Ru2 Ru6 . . . 57.207(16) ? Ru1 Ru2 C21 . . . 172.67(19) ? Ru1 Ru2 C22 . . . 92.1(2) ? Ru1 Ru2 C1 . . . 49.43(18) ? Ru1 Ru2 P2 . . . 86.59(4) ? Ru3 Ru2 Ru6 . . . 56.753(17) ? Ru3 Ru2 C21 . . . 77.3(2) ? Ru3 Ru2 C22 . . . 147.16(17) ? Ru3 Ru2 C1 . . . 50.43(16) ? Ru3 Ru2 P2 . . . 122.27(4) ? Ru6 Ru2 C21 . . . 122.67(19) ? Ru6 Ru2 C22 . . . 105.6(2) ? Ru6 Ru2 C1 . . . 45.06(17) ? Ru6 Ru2 P2 . . . 140.61(4) ? C21 Ru2 C22 . . . 94.8(3) ? C21 Ru2 C1 . . . 124.4(3) ? C21 Ru2 P2 . . . 91.16(19) ? C22 Ru2 C1 . . . 138.8(3) ? C22 Ru2 P2 . . . 89.33(18) ? C1 Ru2 P2 . . . 100.78(15) ? Ru2 Ru3 Ru4 . . . 128.02(2) ? Ru2 Ru3 Ru5 . . . 71.684(16) ? Ru2 Ru3 Ru6 . . . 65.627(18) ? Ru2 Ru3 C31 . . . 130.9(2) ? Ru2 Ru3 C32 . . . 100.7(2) ? Ru2 Ru3 C1 . . . 50.02(15) ? Ru2 Ru3 C3 . . . 106.84(15) ? Ru4 Ru3 Ru5 . . . 60.235(15) ? Ru4 Ru3 Ru6 . . . 100.57(2) ? Ru4 Ru3 C31 . . . 101.0(2) ? Ru4 Ru3 C32 . . . 80.1(2) ? Ru4 Ru3 C1 . . . 149.64(18) ? Ru4 Ru3 C3 . . . 50.79(14) ? Ru5 Ru3 Ru6 . . . 57.307(16) ? Ru5 Ru3 Ru2' . . . 66.84(8) ? Ru5 Ru3 C31 . . . 149.9(2) ? Ru5 Ru3 C32 . . . 110.7(2) ? Ru5 Ru3 C1 . . . 98.04(16) ? Ru5 Ru3 C3 . . . 46.11(14) ? Ru6 Ru3 C31 . . . 109.4(3) ? Ru6 Ru3 C32 . . . 163.4(2) ? Ru6 Ru3 C1 . . . 49.32(17) ? Ru6 Ru3 C3 . . . 51.31(15) ? C31 Ru3 C32 . . . 86.5(3) ? C31 Ru3 C1 . . . 88.3(3) ? C31 Ru3 C3 . . . 103.9(3) ? C32 Ru3 C1 . . . 129.7(3) ? C32 Ru3 C3 . . . 130.8(2) ? C1 Ru3 C3 . . . 99.0(2) ? Ru3 Ru4 Ru5 . . . 63.058(16) ? Ru3 Ru4 C41 . . . 101.5(2) ? Ru3 Ru4 C42 . . . 98.27(18) ? Ru3 Ru4 C3 . . . 47.84(14) ? Ru3 Ru4 C4 . . . 76.91(14) ? Ru3 Ru4 P3 . . . 160.51(5) ? Ru5 Ru4 C41 . . . 162.8(2) ? Ru5 Ru4 C42 . . . 94.4(2) ? Ru5 Ru4 C3 . . . 47.39(14) ? Ru5 Ru4 C4 . . . 78.78(16) ? Ru5 Ru4 P3 . . . 98.61(5) ? C41 Ru4 C42 . . . 95.5(3) ? C41 Ru4 C3 . . . 117.1(3) ? C41 Ru4 C4 . . . 90.6(3) ? C41 Ru4 P3 . . . 95.5(2) ? C42 Ru4 C3 . . . 135.1(2) ? C42 Ru4 C4 . . . 172.9(2) ? C42 Ru4 P3 . . . 89.31(18) ? C3 Ru4 C4 . . . 38.0(2) ? C3 Ru4 P3 . . . 115.40(15) ? C4 Ru4 P3 . . . 93.71(15) ? Ru3 Ru5 Ru4 . . . 56.708(14) ? Ru3 Ru5 Ru6 . . . 56.808(16) ? Ru3 Ru5 C51 . . . 102.7(2) ? Ru3 Ru5 C52 . . . 124.34(17) ? Ru3 Ru5 C3 . . . 44.66(15) ? Ru3 Ru5 P4 . . . 140.08(4) ? Ru4 Ru5 Ru6 . . . 97.580(19) ? Ru4 Ru5 C51 . . . 89.3(2) ? Ru4 Ru5 C52 . . . 172.6(2) ? Ru4 Ru5 C3 . . . 48.63(15) ? Ru4 Ru5 P4 . . . 85.93(4) ? Ru6 Ru5 C51 . . . 146.76(17) ? Ru6 Ru5 C52 . . . 78.67(19) ? Ru6 Ru5 C3 . . . 50.77(13) ? Ru6 Ru5 P4 . . . 123.77(4) ? C51 Ru5 C52 . . . 97.4(3) ? C51 Ru5 C3 . . . 134.9(3) ? C51 Ru5 P4 . . . 89.04(18) ? C52 Ru5 C3 . . . 125.9(3) ? C52 Ru5 P4 . . . 90.87(19) ? C3 Ru5 P4 . . . 101.26(14) ? Ru1 Ru6 Ru2 . . . 59.660(15) ? Ru1 Ru6 Ru3 . . . 100.45(2) ? Ru1 Ru6 Ru5 . . . 127.61(2) ? Ru1 Ru6 C61 . . . 94.7(2) ? Ru1 Ru6 C62 . . . 76.4(2) ? Ru1 Ru6 C1 . . . 50.96(17) ? Ru1 Ru6 C3 . . . 149.23(15) ? Ru2 Ru6 Ru3 . . . 57.621(16) ? Ru2 Ru6 Ru5 . . . 71.901(17) ? Ru2 Ru6 C61 . . . 142.1(2) ? Ru2 Ru6 C62 . . . 108.0(3) ? Ru2 Ru6 C1 . . . 46.24(16) ? Ru2 Ru6 C3 . . . 98.00(16) ? Ru3 Ru6 Ru5 . . . 65.885(17) ? Ru3 Ru6 C61 . . . 106.7(2) ? Ru3 Ru6 C62 . . . 163.1(3) ? Ru3 Ru6 C1 . . . 51.12(17) ? Ru3 Ru6 C3 . . . 48.98(16) ? Ru5 Ru6 C61 . . . 137.5(2) ? Ru5 Ru6 C62 . . . 102.6(2) ? Ru5 Ru6 C1 . . . 106.93(16) ? Ru5 Ru6 C3 . . . 50.13(14) ? C61 Ru6 C62 . . . 90.1(4) ? C61 Ru6 C1 . . . 96.2(3) ? C61 Ru6 C3 . . . 92.2(3) ? C62 Ru6 C1 . . . 127.3(3) ? C62 Ru6 C3 . . . 133.6(2) ? C1 Ru6 C3 . . . 98.5(2) ? Ru2' Ru1' Ru6' . . . 70.18(12) ? Ru2' Ru1' P1' . . . 96.0(4) ? Ru6' Ru1' P1' . . . 161.9(4) ? Ru1' Ru2' Ru3' . . . 95.22(14) ? Ru1' Ru2' P2' . . . 87.6(3) ? Ru3' Ru2' P2' . . . 123.9(4) ? Ru2' Ru3' Ru4' . . . 122.64(17) ? Ru2' Ru3' Ru5' . . . 69.44(13) ? Ru2' Ru3' Ru6' . . . 73.68(15) ? Ru4' Ru3' Ru5' . . . 56.92(13) ? Ru4' Ru3' Ru6' . . . 94.68(17) ? Ru5' Ru3' Ru6' . . . 60.36(12) ? Ru3' Ru4' Ru5' . . . 67.64(14) ? Ru3' Ru4' P3' . . . 154.9(6) ? Ru5' Ru4' P3' . . . 87.4(5) ? Ru3' Ru5' Ru4' . . . 55.44(12) ? Ru3' Ru5' Ru6' . . . 53.35(12) ? Ru3' Ru5' P4' . . . 144.6(6) ? Ru4' Ru5' Ru6' . . . 88.87(14) ? Ru4' Ru5' P4' . . . 91.8(6) ? Ru6' Ru5' P4' . . . 120.9(6) ? Ru1' Ru6' Ru3' . . . 98.07(15) ? Ru1' Ru6' Ru5' . . . 112.99(14) ? Ru3' Ru6' Ru5' . . . 66.29(13) ? Ru1 C11 O11 . . . 174.3(7) ? Ru1 C12 O12 . . . 175.5(7) ? Ru2 C21 O21 . . . 170.6(6) ? Ru2 C22 O22 . . . 177.6(6) ? Ru3 C31 O31 . . . 175.7(7) ? Ru3 C32 O32 . . . 175.0(6) ? Ru4 C41 O41 . . . 177.2(6) ? Ru4 C42 O42 . . . 177.6(6) ? Ru5 C51 O51 . . . 178.7(5) ? Ru5 C52 O52 . . . 172.0(5) ? Ru6 C61 O61 . . . 177.7(7) ? Ru6 C62 O62 . . . 175.2(8) ? Ru1 C1 Ru2 . . . 82.8(2) ? Ru1 C1 Ru3 . . . 154.0(3) ? Ru1 C1 Ru6 . . . 81.1(2) ? Ru1 C1 C2 . . . 73.2(4) ? Ru2 C1 Ru3 . . . 79.5(2) ? Ru2 C1 Ru6 . . . 88.7(2) ? Ru2 C1 C2 . . . 134.4(4) ? Ru3 C1 Ru6 . . . 79.56(18) ? Ru3 C1 C2 . . . 132.5(5) ? Ru6 C1 C2 . . . 123.7(5) ? Ru1 C2 C1 . . . 69.5(4) ? Ru1 C2 H2a . . . 121.6 ? Ru1 C2 H2b . . . 91.4 ? C1 C2 H2a . . . 83.9 ? C1 C2 H2b . . . 151.9 ? H2a C2 H2b . . . 124.2 ? Ru3 C3 Ru4 . . . 81.4(2) ? Ru3 C3 Ru5 . . . 89.2(2) ? Ru3 C3 Ru6 . . . 79.71(17) ? Ru3 C3 C4 . . . 125.6(4) ? Ru4 C3 Ru5 . . . 83.98(18) ? Ru4 C3 Ru6 . . . 154.7(3) ? Ru4 C3 C4 . . . 72.9(3) ? Ru5 C3 Ru6 . . . 79.10(18) ? Ru5 C3 C4 . . . 132.8(3) ? Ru6 C3 C4 . . . 132.2(4) ? Ru4 C4 C3 . . . 69.1(3) ? Ru4 C4 H4a . . . 86.0 ? Ru4 C4 H4b . . . 116.7 ? C3 C4 H4a . . . 118.7 ? C3 C4 H4b . . . 120.9 ? H4a C4 H4b . . . 120.3 ? Ru1 P1 C111 . . . 120.1(3) ? Ru1 P1 C10 . . . 107.89(19) ? Ru1 P1 C121 . . . 114.8(2) ? C111 P1 C10 . . . 102.2(4) ? C111 P1 C121 . . . 102.0(3) ? C10 P1 C121 . . . 108.8(3) ? P1 C111 C112 . . . 121.4(9) ? P1 C111 C116 . . . 104.7(12) ? P1 C111 C112' . . . 120.1(11) ? P1 C111 C116' . . . 125.0(7) ? C112 C111 C116 . . . 127.7(12) ? C111 C112 C113 . . . 115.9(13) ? C111 C112 H112 . . . 124.4 ? C113 C112 H112 . . . 119.6 ? C112 C113 C114 . . . 120.6(17) ? C112 C113 H113 . . . 114.9 ? C114 C113 H113 . . . 124 ? C113 C114 C115 . . . 120(2) ? C115 C114 H114 . . . 126 ? C114 C115 C116 . . . 129(3) ? C114 C115 H115 . . . 116 ? C116 C115 H115 . . . 114 ? C111 C116 C115 . . . 99(2) ? C111 C116 H116 . . . 127 ? C115 C116 H116 . . . 132 ? C111 C112' C113' . . . 123(2) ? C111 C112' H112' . . . 117.6 ? C113' C112' H112' . . . 119 ? C112' C113' C114' . . . 120.4(16) ? C112' C113' H113' . . . 122.5 ? C114' C113' H113' . . . 117.1 ? C113' C114' C115' . . . 120.0(15) ? C113' C114' H114' . . . 123.3 ? C115' C114' H114' . . . 116.7 ? C114' C115' C116' . . . 118.1(15) ? C114' C115' H115' . . . 122.1 ? C116' C115' H115' . . . 119.7 ? C111 C116' C115' . . . 123.3(12) ? C111 C116' H116' . . . 117.6 ? C115' C116' H116' . . . 119.0 ? P1 C10 P2 . . . 114.4(3) ? P1 C10 H10a . . . 110.2 ? P1 C10 H10b . . . 110.9 ? P2 C10 H10a . . . 108.6 ? P2 C10 H10b . . . 109.6 ? H10a C10 H10b . . . 102.4 ? P1 C121 C122 . . . 127.9(8) ? P1 C121 C126 . . . 112.6(7) ? P1 C121 C122' . . . 110.5(7) ? P1 C121 C126' . . . 128.4(10) ? C122 C121 C126 . . . 119.5(9) ? C122' C121 C126' . . . 120.9(11) ? C121 C122 C123 . . . 119.9(13) ? C121 C122 H122 . . . 121.9 ? C123 C122 H122 . . . 118.2 ? C122 C123 C124 . . . 120.6(17) ? C122 C123 H123 . . . 121.8 ? C124 C123 H123 . . . 117.1 ? C123 C124 C125 . . . 125.6(17) ? C123 C124 H124 . . . 117.2 ? C125 C124 H124 . . . 116.7 ? C124 C125 C126 . . . 112.9(15) ? C124 C125 H125 . . . 122.0 ? C126 C125 H125 . . . 125.0 ? C121 C126 C125 . . . 120.2(14) ? C121 C126 H126 . . . 122.9 ? C125 C126 H126 . . . 116.9 ? C121 C122' C123' . . . 111.5(14) ? C121 C122' H122' . . . 125.1 ? C123' C122' H122' . . . 123.4 ? C122' C123' C124' . . . 126(2) ? C122' C123' H123' . . . 119.2 ? C124' C123' H123' . . . 115 ? C123' C124' C125' . . . 121(2) ? C123' C124' H124' . . . 116 ? C125' C124' H124' . . . 122 ? C124' C125' C126' . . . 118.3(17) ? C124' C125' H125' . . . 116 ? C126' C125' H125' . . . 124 ? C121 C126' C125' . . . 122.3(17) ? C121 C126' H126' . . . 118.2 ? C125' C126' H126' . . . 119.4 ? Ru2 P2 C10 . . . 116.7(2) ? Ru2 P2 C211 . . . 117.10(19) ? Ru2 P2 C221 . . . 110.49(18) ? C10 P2 C211 . . . 104.9(3) ? C10 P2 C221 . . . 104.1(3) ? C211 P2 C221 . . . 101.8(3) ? P2 C211 C212 . . . 122.3(4) ? P2 C211 C216 . . . 119.4(5) ? C212 C211 C216 . . . 118.2(6) ? C211 C212 C213 . . . 122.2(6) ? C211 C212 H212 . . . 117.3 ? C213 C212 H212 . . . 120.5 ? C212 C213 C214 . . . 118.3(7) ? C212 C213 H213 . . . 122.0 ? C214 C213 H213 . . . 119.7 ? C213 C214 C215 . . . 121.0(7) ? C213 C214 H214 . . . 121.7 ? C215 C214 H214 . . . 117.2 ? C214 C215 C216 . . . 120.3(7) ? C214 C215 H215 . . . 121.2 ? C216 C215 H215 . . . 118.4 ? C211 C216 C215 . . . 120.0(7) ? C211 C216 H216 . . . 120.3 ? C215 C216 H216 . . . 119.8 ? P3 C20 P4 . . . 112.1(3) ? P3 C20 H20a . . . 109.4 ? P3 C20 H20b . . . 111.7 ? P4 C20 H20a . . . 106.9 ? P4 C20 H20b . . . 106.8 ? H20a C20 H20b . . . 109.9 ? P2 C221 C222 . . . 121.9(6) ? P2 C221 C226 . . . 119.2(5) ? C222 C221 C226 . . . 118.9(6) ? C221 C222 C223 . . . 120.6(9) ? C221 C222 H222 . . . 122.3 ? C223 C222 H222 . . . 116.6 ? C222 C223 C224 . . . 119.4(9) ? C222 C223 H223 . . . 121.7 ? C224 C223 H223 . . . 118.8 ? C223 C224 C225 . . . 119.9(7) ? C223 C224 H224 . . . 118.0 ? C225 C224 H224 . . . 122.0 ? C224 C225 C226 . . . 121.8(9) ? C224 C225 H225 . . . 119.6 ? C226 C225 H225 . . . 118.5 ? C221 C226 C225 . . . 119.2(7) ? C221 C226 H226 . . . 119.6 ? C225 C226 H226 . . . 120.8 ? Ru4 P3 C20 . . . 107.66(18) ? Ru4 P3 C311 . . . 121.0(2) ? Ru4 P3 C321 . . . 116.4(2) ? C20 P3 C311 . . . 105.8(3) ? C20 P3 C321 . . . 102.9(3) ? C311 P3 C321 . . . 101.3(3) ? P3 C311 C312 . . . 119.0(6) ? P3 C311 C316 . . . 121.0(6) ? C312 C311 C316 . . . 119.7(8) ? C311 C312 C313 . . . 119.8(8) ? C311 C312 H312 . . . 119.3 ? C313 C312 H312 . . . 120.9 ? C312 C313 C314 . . . 117.9(10) ? C312 C313 H313 . . . 119.9 ? C314 C313 H313 . . . 122.3 ? C313 C314 C315 . . . 122.9(11) ? C313 C314 H314 . . . 119.7 ? C315 C314 H314 . . . 117.4 ? C314 C315 C316 . . . 117.8(8) ? C314 C315 H315 . . . 121.6 ? C316 C315 H315 . . . 120.6 ? C311 C316 C315 . . . 121.7(8) ? C311 C316 H316 . . . 118.5 ? C315 C316 H316 . . . 119.7 ? P3' C321 C322 . . . 114.3(8) ? P3' C321 C326 . . . 126.8(7) ? P3 C321 C322 . . . 124.4(6) ? P3 C321 C326 . . . 116.6(6) ? C322 C321 C326 . . . 118.8(7) ? C321 C322 C323 . . . 120.9(9) ? C321 C322 H322 . . . 117.9 ? C323 C322 H322 . . . 119.9 ? C322 C323 C324 . . . 120.6(11) ? C322 C323 H323 . . . 116.8 ? C324 C323 H323 . . . 121.3 ? C323 C324 C325 . . . 119.3(9) ? C323 C324 H324 . . . 117.9 ? C325 C324 H324 . . . 122.7 ? C324 C325 C326 . . . 117.3(10) ? C324 C325 H325 . . . 121.1 ? C326 C325 H325 . . . 120.6 ? C321 C326 C325 . . . 122.7(9) ? C321 C326 H326 . . . 119.5 ? C325 C326 H326 . . . 117.5 ? Ru5 P4 C20 . . . 115.1(2) ? Ru5 P4 C411 . . . 118.56(16) ? Ru5 P4 C421 . . . 115.0(2) ? C20 P4 C411 . . . 103.6(3) ? C20 P4 C421 . . . 100.5(3) ? C411 P4 C421 . . . 101.7(3) ? P4 C411 C412 . . . 119.7(4) ? P4 C411 C416 . . . 120.7(4) ? C412 C411 C416 . . . 119.5(6) ? C411 C412 C413 . . . 120.7(6) ? C411 C412 H412 . . . 118.9 ? C413 C412 H412 . . . 120.4 ? C412 C413 C414 . . . 120.3(7) ? C412 C413 H413 . . . 120.6 ? C414 C413 H413 . . . 119.0 ? C413 C414 C415 . . . 118.7(7) ? C413 C414 H414 . . . 122.0 ? C415 C414 H414 . . . 119.3 ? C414 C415 C416 . . . 121.7(6) ? C414 C415 H415 . . . 119.5 ? C416 C415 H415 . . . 118.8 ? C411 C416 C415 . . . 119.1(5) ? C411 C416 H416 . . . 120.9 ? C415 C416 H416 . . . 119.9 ? P4 C421 C422 . . . 118.4(6) ? P4 C421 C426 . . . 122.6(5) ? C422 C421 C426 . . . 119.0(7) ? C421 C422 C423 . . . 119.3(10) ? C421 C422 H422 . . . 119.5 ? C423 C422 H422 . . . 121.2 ? C422 C423 C424 . . . 120.3(9) ? C422 C423 H423 . . . 119.6 ? C424 C423 H423 . . . 119.3 ? C423 C424 C425 . . . 117.7(11) ? C423 C424 H424 . . . 117.5 ? C425 C424 H424 . . . 124.7 ? C424 C425 C426 . . . 124.5(14) ? C424 C425 H425 . . . 119.7 ? C426 C425 H425 . . . 115.7 ? C421 C426 C425 . . . 118.8(9) ? C421 C426 H426 . . . 121.1 ? C425 C426 H426 . . . 120.0 ? Cl1 C0 Cl2 . . . 108.8(9) ? Cl1 C0 Cl3 . . . 110.5(10) ? Cl2 C0 Cl3 . . . 108.2(9) ? Cl1 C0 H0 . . . 103.6 ? Cl2 C0 H0 . . . 111.9 ? Cl3 C0 H0 . . . 113.8 ? Cl1' C0' Cl2' . . . 108.7(14) ? Cl1' C0' Cl3' . . . 108.8(14) ? Cl1' C0' H0' . . . 104.2 ? Cl2' C0' Cl3' . . . 108.4(14) ? Cl2' C0' H0' . . . 120.5 ? Cl3' C0' H0' . . . 105.7 ? C011 C012 H012a . . . 104 ? C011 C012 H012b . . . 107 ? C011 C012 H012c . . . 113 ? H012a C012 H012b . . . 109 ? H012a C012 H012c . . . 114 ? H012b C012 H012c . . . 110 ? C012 C011 N011 . . . 178.2(16) ? C021 C022 H022a . . . 103 ? C021 C022 H022b . . . 102 ? C021 C022 H022c . . . 115 ? H022a C022 H022b . . . 103.0 ? H022a C022 H022c . . . 118 ? H022b C022 H022c . . . 114 ? C022 C021 N021 . . . 175.1(19) ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _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 1874 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 19 _reflns_limit_k_min -22 _reflns_limit_k_max 22 _reflns_limit_l_min -28 _reflns_limit_l_max 28 _reflns_number_observed ? _reflns_d_resolution_high .667 _reflns_d_resolution_low 18.753 _diffrn_reflns_av_sigmaI/netI .062 _diffrn_reflns_theta_min 1.08 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 12 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .098 _refine_ls_wR_factor_all .162 _refine_ls_goodness_of_fit_all 1.344 _refine_ls_shift/su_mean .003 #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end