# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1965 ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_global _audit_creation_method Xtal3.6 _audit_creation_date 00-02-28 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal ? _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; 'White, Allan H.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_br590 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C56 H73 O2 P1 Ru1 Si2' _chemical_formula_moiety ? _chemical_formula_weight 966.41 _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 10.9167(8) _cell_length_b 16.7444(11) _cell_length_c 16.9819(12) _cell_angle_alpha 63.4520(10) _cell_angle_beta 78.6270(10) _cell_angle_gamma 84.0080(10) _cell_volume 2721.9(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.179 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .399 _exptl_crystal_description prism _exptl_crystal_size_max .50 _exptl_crystal_size_mid .38 _exptl_crystal_size_min .16 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _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 .760 _exptl_absorpt_correction_T_max .862 _diffrn_reflns_number 31670 _reflns_number_total 13266 _reflns_Friedel_coverage ? _reflns_number_gt 13266 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.16 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .026 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F #<< use NfA code _refine_ls_R_factor_gt .0415 _refine_ls_wR_factor_ref .0505 _refine_ls_goodness_of_fit_ref 1.421 _refine_ls_number_reflns 9394 _refine_ls_number_parameters 525 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref #<< use NfA code _refine_ls_shift/su_max .093 _refine_diff_density_min -.25 _refine_diff_density_max .65 _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' _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 112 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 146 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 4 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 2 .090027 .094971 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 2 -1.42 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1' Si ? 0 4 .072021 .070984 '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 Ru .34644(2) .68045(2) .15866(2) .0417(2) Uani ? ? 1.00000 ? ? P1 .23470(7) .80367(5) .16723(5) .0454(8) Uani ? ? 1.00000 ? ? C111 .3133(3) .8703(2) .2033(2) .056(3) Uani ? ? 1.00000 ? ? C112 .4320(3) .8470(2) .2227(2) .064(4) Uani ? ? 1.00000 ? ? C113 .4932(4) .8974(3) .2499(3) .088(5) Uani ? ? 1.00000 ? ? C114 .4356(5) .9697(3) .2579(3) .099(6) Uani ? ? 1.00000 ? ? C115 .3160(4) .9936(3) .2395(3) .091(5) Uani ? ? 1.00000 ? ? C116 .2540(4) .9443(2) .2127(3) .071(4) Uani ? ? 1.00000 ? ? C121 .1912(3) .88785(19) .0617(2) .048(3) Uani ? ? 1.00000 ? ? C122 .2322(3) .9747(2) .0192(2) .063(4) Uani ? ? 1.00000 ? ? C123 .1992(4) 1.0342(2) -.0626(3) .076(4) Uani ? ? 1.00000 ? ? C124 .1254(4) 1.0084(2) -.1033(3) .073(4) Uani ? ? 1.00000 ? ? C125 .0854(4) .9224(3) -.0627(2) .070(4) Uani ? ? 1.00000 ? ? C126 .1188(3) .8618(2) .0184(2) .058(3) Uani ? ? 1.00000 ? ? C131 .0863(3) .78239(19) .2473(2) .049(3) Uani ? ? 1.00000 ? ? C132 .0857(3) .7721(3) .3332(2) .067(4) Uani ? ? 1.00000 ? ? C133 -.0230(4) .7487(3) .3960(3) .091(5) Uani ? ? 1.00000 ? ? C134 -.1322(4) .7353(3) .3739(3) .099(6) Uani ? ? 1.00000 ? ? C135 -.1321(3) .7450(3) .2899(3) .079(5) Uani ? ? 1.00000 ? ? C136 -.0251(3) .7675(2) .2272(2) .059(3) Uani ? ? 1.00000 ? ? C1 .3077(3) .62264(19) .30633(19) .046(3) Uani ? ? 1.00000 ? ? C11 .4186(3) .5980(2) .3517(2) .055(3) Uani ? ? 1.00000 ? ? O11 .4959(2) .54102(17) .35490(17) .076(3) Uani ? ? 1.00000 ? ? O12 .4237(2) .65197(16) .39080(15) .071(3) Uani ? ? 1.00000 ? ? C12 .5291(4) .6384(3) .4343(3) .101(6) Uani ? ? 1.00000 ? ? C2 .2619(3) .56744(19) .27499(18) .044(3) Uani ? ? 1.00000 ? ? C21 .2994(3) .4721(2) .3026(2) .050(3) Uani ? ? 1.00000 ? ? C22 .2591(3) .4161(2) .2777(2) .057(3) Uani ? ? 1.00000 ? ? Si2 .30013(11) .29590(6) .31854(7) .0676(11) Uani ? ? 1.00000 ? ? C23 .1515(5) .2329(3) .3542(4) .118(7) Uani ? ? 1.00000 ? ? C24 .3885(6) .2602(3) .4118(3) .125(7) Uani ? ? 1.00000 ? ? C25 .3969(5) .2741(3) .2274(3) .103(6) Uani ? ? 1.00000 ? ? C3 .1839(3) .61103(18) .20949(18) .040(3) Uani ? ? 1.00000 ? ? C4 .0738(3) .59153(18) .19769(18) .042(3) Uani ? ? 1.00000 ? ? C41 -.0166(3) .5294(2) .2724(2) .048(3) Uani ? ? 1.00000 ? ? C42 -.0235(3) .5199(3) .3593(2) .068(4) Uani ? ? 1.00000 ? ? C43 -.1084(4) .4630(3) .4294(3) .090(5) Uani ? ? 1.00000 ? ? C44 -.1861(4) .4154(3) .4149(3) .096(5) Uani ? ? 1.00000 ? ? C45 -.1824(4) .4237(3) .3293(3) .094(5) Uani ? ? 1.00000 ? ? C46 -.0983(3) .4811(2) .2589(2) .067(4) Uani ? ? 1.00000 ? ? C5 .0376(3) .62889(18) .11058(19) .043(3) Uani ? ? 1.00000 ? ? C6 .0035(3) .6541(2) .0400(2) .052(3) Uani ? ? 1.00000 ? ? Si6 -.04576(10) .67999(7) -.06595(6) .0595(10) Uani ? ? 1.00000 ? ? C61 -.1377(4) .5870(3) -.0522(3) .094(6) Uani ? ? 1.00000 ? ? C62 .0942(5) .6945(4) -.1503(3) .113(6) Uani ? ? 1.00000 ? ? C63 -.1462(5) .7821(3) -.0989(3) .112(7) Uani ? ? 1.00000 ? ? C01 .5134(3) .6094(2) .1157(2) .053(3) Uani ? ? 1.00000 ? ? C011 .5669(3) .5169(2) .1654(3) .069(4) Uani ? ? 1.00000 ? ? C02 .4272(3) .6355(2) .0547(2) .052(3) Uani ? ? 1.00000 ? ? C021 .3647(3) .5741(3) .0328(3) .069(4) Uani ? ? 1.00000 ? ? C03 .4171(3) .7299(2) .0131(2) .052(3) Uani ? ? 1.00000 ? ? C031 .3583(3) .7841(3) -.0673(2) .074(4) Uani ? ? 1.00000 ? ? C04 .4984(3) .7630(2) .0489(2) .055(3) Uani ? ? 1.00000 ? ? C041 .5317(3) .8594(2) .0128(3) .073(4) Uani ? ? 1.00000 ? ? C05 .5575(3) .6886(2) .1114(2) .056(3) Uani ? ? 1.00000 ? ? C051 .6614(3) .6910(3) .1581(3) .073(4) Uani ? ? 1.00000 ? ? C101 -.2352(16) 1.1634(13) .5032(13) .565(5) Uiso ? ? 1.00000 ? ? C102 -.2777(11) 1.1186(12) .4644(12) .565(5) Uiso ? ? 1.00000 ? ? C103 -.1865(10) 1.0744(12) .4426(12) .565(5) Uiso ? ? 1.00000 ? ? C104 -.2335(10) 1.0543(12) .3980(12) .565(5) Uiso ? ? 1.00000 ? ? C105 -.1463(11) 1.0178(13) .3609(12) .565(5) Uiso ? ? 1.00000 ? ? C106 -.2344(15) .9904(14) .3327(14) .565(5) Uiso ? ? 1.00000 ? ? H112 .47394 .79460 .21742 .08300 Uiso ? ? 1.00000 ? ? H113 .57797 .88036 .26289 .11100 Uiso ? ? 1.00000 ? ? H114 .47930 1.00587 .27474 .12200 Uiso ? ? 1.00000 ? ? H115 .27421 1.04526 .24634 .11800 Uiso ? ? 1.00000 ? ? H116 .16891 .96111 .20069 .09200 Uiso ? ? 1.00000 ? ? H122 .28487 .99462 .04658 .08000 Uiso ? ? 1.00000 ? ? H123 .23084 1.09477 -.09196 .09600 Uiso ? ? 1.00000 ? ? H124 .10247 1.04976 -.15987 .09300 Uiso ? ? 1.00000 ? ? H125 .03237 .90309 -.09062 .08800 Uiso ? ? 1.00000 ? ? H126 .09113 .80074 .04554 .07400 Uiso ? ? 1.00000 ? ? H132 .16155 .78126 .34892 .08500 Uiso ? ? 1.00000 ? ? H133 -.02247 .74141 .45625 .11300 Uiso ? ? 1.00000 ? ? H134 -.20669 .71871 .41883 .12000 Uiso ? ? 1.00000 ? ? H135 -.20801 .73433 .27489 .10100 Uiso ? ? 1.00000 ? ? H136 -.02552 .77351 .16755 .07600 Uiso ? ? 1.00000 ? ? H1 .25989 .66646 .32278 .06000 Uiso ? ? 1.00000 ? ? H12a .54823 .69116 .43884 .14900 Uiso ? ? 1.00000 ? ? H12b .60318 .62043 .40531 .14900 Uiso ? ? 1.00000 ? ? H12c .51187 .59414 .49474 .14900 Uiso ? ? 1.00000 ? ? H21 .35926 .44747 .34304 .06400 Uiso ? ? 1.00000 ? ? H22 .20428 .44117 .23396 .07200 Uiso ? ? 1.00000 ? ? H23a .16596 .17008 .37995 .16900 Uiso ? ? 1.00000 ? ? H23b .10887 .24892 .30441 .16900 Uiso ? ? 1.00000 ? ? H23c .09432 .24686 .39803 .16900 Uiso ? ? 1.00000 ? ? H24a .41412 .19844 .43173 .17500 Uiso ? ? 1.00000 ? ? H24b .33591 .26534 .46260 .17500 Uiso ? ? 1.00000 ? ? H24c .45984 .29517 .39532 .17500 Uiso ? ? 1.00000 ? ? H25a .42533 .21295 .24881 .15200 Uiso ? ? 1.00000 ? ? H25b .46971 .31094 .20165 .15200 Uiso ? ? 1.00000 ? ? H25c .35092 .28641 .18048 .15200 Uiso ? ? 1.00000 ? ? H42 .03178 .55398 .37033 .08700 Uiso ? ? 1.00000 ? ? H43 -.11201 .45748 .48833 .11200 Uiso ? ? 1.00000 ? ? H44 -.24374 .37320 .46326 .12100 Uiso ? ? 1.00000 ? ? H45 -.23908 .38956 .31812 .11500 Uiso ? ? 1.00000 ? ? H46 -.09722 .48775 .19837 .08500 Uiso ? ? 1.00000 ? ? H61a -.15942 .59589 -.10707 .13800 Uiso ? ? 1.00000 ? ? H61b -.21284 .57931 -.00945 .13800 Uiso ? ? 1.00000 ? ? H61c -.09020 .53119 -.03008 .13800 Uiso ? ? 1.00000 ? ? H62a .07567 .70805 -.20764 .16300 Uiso ? ? 1.00000 ? ? H62b .14673 .63986 -.13348 .16300 Uiso ? ? 1.00000 ? ? H62c .14718 .74075 -.15739 .16300 Uiso ? ? 1.00000 ? ? H63a -.16883 .79865 -.15657 .16500 Uiso ? ? 1.00000 ? ? H63b -.10543 .83138 -.10240 .16500 Uiso ? ? 1.00000 ? ? H63c -.22304 .77262 -.05685 .16500 Uiso ? ? 1.00000 ? ? H011a .60228 .51302 .21306 .10400 Uiso ? ? 1.00000 ? ? H011b .49986 .47407 .18920 .10400 Uiso ? ? 1.00000 ? ? H011c .62790 .50118 .12563 .10400 Uiso ? ? 1.00000 ? ? H021a .35697 .51545 .08262 .10400 Uiso ? ? 1.00000 ? ? H021b .41467 .56718 -.01735 .10400 Uiso ? ? 1.00000 ? ? H021c .28441 .59570 .01908 .10400 Uiso ? ? 1.00000 ? ? H031a .32713 .84059 -.06837 .11200 Uiso ? ? 1.00000 ? ? H031b .28892 .75371 -.06796 .11200 Uiso ? ? 1.00000 ? ? H031c .41658 .79652 -.12112 .11200 Uiso ? ? 1.00000 ? ? H041a .56931 .86804 .05494 .11000 Uiso ? ? 1.00000 ? ? H041b .45924 .89668 .00186 .11000 Uiso ? ? 1.00000 ? ? H041c .59039 .87743 -.04216 .11000 Uiso ? ? 1.00000 ? ? H051a .65983 .74767 .15903 .14200 Uiso ? ? 1.00000 ? ? H051b .74026 .68252 .12672 .14200 Uiso ? ? 1.00000 ? ? H051c .64969 .64540 .21833 .14200 Uiso ? ? 1.00000 ? ? H101a -.29832 1.16925 .53255 .90000 Uiso ? ? 1.00000 ? ? H101b -.17485 1.14546 .51171 .90000 Uiso ? ? 1.00000 ? ? H101c -.23530 1.20974 .44527 .90000 Uiso ? ? 1.00000 ? ? H102a -.30455 1.04945 .52487 .70000 Uiso ? ? 1.00000 ? ? H102b -.34558 1.11443 .44869 .70000 Uiso ? ? 1.00000 ? ? H103a -.15178 1.12502 .39529 .70000 Uiso ? ? 1.00000 ? ? H103b -.14756 1.03813 .46146 .70000 Uiso ? ? 1.00000 ? ? H104a -.28629 1.06794 .38521 .70000 Uiso ? ? 1.00000 ? ? H104b -.25760 .99038 .45722 .70000 Uiso ? ? 1.00000 ? ? H105a -.09993 1.04979 .31628 .70000 Uiso ? ? 1.00000 ? ? H105b -.11689 .97308 .39653 .70000 Uiso ? ? 1.00000 ? ? H106a -.22181 .98992 .28629 .90000 Uiso ? ? 1.00000 ? ? H106b -.28479 1.05872 .30284 .90000 Uiso ? ? 1.00000 ? ? H106c -.29773 .97117 .36812 .90000 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 Ru .03750(14) .04536(14) .04084(14) -.00063(10) -.00729(10) -.01749(11) P1 .0435(5) .0443(4) .0474(5) -.0018(3) -.0073(4) -.0190(4) C111 .060(2) .0535(19) .056(2) -.0083(16) -.0102(17) -.0235(17) C112 .061(2) .067(2) .064(2) -.0104(18) -.0122(18) -.027(2) C113 .084(3) .094(3) .102(3) -.018(2) -.030(3) -.047(3) C114 .122(4) .090(3) .109(4) -.029(3) -.033(3) -.053(3) C115 .126(4) .063(3) .098(3) -.005(2) -.031(3) -.044(3) C116 .082(3) .061(2) .081(3) .000(2) -.021(2) -.037(2) C121 .0458(17) .0451(17) .0510(19) .0012(14) -.0071(15) -.0189(15) C122 .065(2) .051(2) .067(2) -.0070(17) -.0150(19) -.0172(18) C123 .087(3) .047(2) .074(3) -.0042(19) -.014(2) -.0074(19) C124 .084(3) .059(2) .066(2) .007(2) -.026(2) -.0131(19) C125 .075(3) .073(2) .062(2) .003(2) -.023(2) -.026(2) C126 .064(2) .0502(19) .058(2) -.0032(16) -.0105(17) -.0198(17) C131 .0479(18) .0462(17) .0496(19) .0041(14) -.0069(15) -.0206(15) C132 .062(2) .081(3) .063(2) -.0006(19) -.0029(18) -.040(2) C133 .092(3) .123(4) .063(3) -.002(3) .004(2) -.052(3) C134 .060(3) .146(4) .090(3) -.019(3) .023(2) -.063(3) C135 .048(2) .101(3) .090(3) -.008(2) -.000(2) -.046(3) C136 .054(2) .057(2) .059(2) -.0007(16) -.0030(17) -.0220(17) C1 .0502(18) .0477(17) .0408(17) -.0016(14) -.0116(14) -.0177(14) C11 .055(2) .065(2) .0392(18) -.0086(16) -.0109(15) -.0159(16) O11 .0654(16) .0921(18) .0763(18) .0165(14) -.0351(14) -.0355(15) O12 .0836(18) .0803(17) .0588(15) -.0150(14) -.0275(13) -.0310(13) C12 .108(4) .127(4) .081(3) -.033(3) -.047(3) -.039(3) C2 .0447(17) .0466(17) .0368(16) -.0021(13) -.0077(13) -.0153(14) C21 .0513(19) .0500(18) .0466(18) .0035(14) -.0122(15) -.0180(15) C22 .063(2) .0522(19) .057(2) .0043(16) -.0136(17) -.0246(17) Si2 .0902(8) .0508(6) .0624(7) .0072(5) -.0159(6) -.0259(5) C23 .142(5) .085(3) .122(4) -.035(3) .003(4) -.043(3) C24 .198(6) .086(3) .110(4) .052(4) -.086(4) -.045(3) C25 .128(4) .089(3) .099(4) .012(3) .002(3) -.057(3) C3 .0416(16) .0398(15) .0369(16) .0015(12) -.0044(13) -.0161(13) C4 .0403(16) .0456(16) .0392(16) -.0001(13) -.0075(13) -.0185(14) C41 .0417(17) .0505(18) .0460(18) -.0008(14) -.0081(14) -.0158(15) C42 .069(2) .082(3) .044(2) -.020(2) -.0012(18) -.0213(19) C43 .086(3) .114(3) .051(2) -.031(3) .008(2) -.021(2) C44 .076(3) .110(3) .063(3) -.033(3) .010(2) -.005(2) C45 .073(3) .098(3) .090(3) -.043(2) -.006(2) -.016(3) C46 .059(2) .076(2) .059(2) -.0210(18) -.0113(18) -.019(2) C5 .0401(16) .0440(16) .0453(17) -.0014(13) -.0067(13) -.0190(14) C6 .055(2) .0526(19) .0488(19) -.0032(15) -.0114(16) -.0206(16) Si6 .0696(7) .0612(6) .0482(6) -.0013(5) -.0243(5) -.0185(5) C61 .109(4) .087(3) .095(3) -.010(3) -.050(3) -.033(3) C62 .101(4) .174(5) .061(3) -.025(3) -.012(3) -.046(3) C63 .144(5) .081(3) .121(4) .031(3) -.079(4) -.036(3) C01 .0407(17) .058(2) .058(2) .0047(14) -.0017(15) -.0267(17) C011 .055(2) .067(2) .075(3) .0136(17) -.0065(19) -.027(2) C02 .0430(17) .063(2) .0512(19) .0010(15) -.0016(15) -.0303(17) C021 .066(2) .083(3) .076(3) .008(2) -.012(2) -.053(2) C03 .0438(18) .064(2) .0432(18) .0027(15) -.0005(14) -.0212(16) C031 .074(3) .094(3) .041(2) .019(2) -.0087(18) -.023(2) C04 .0409(17) .063(2) .052(2) -.0018(15) .0017(15) -.0203(17) C041 .061(2) .063(2) .074(3) -.0138(18) .008(2) -.016(2) C05 .0386(17) .068(2) .059(2) -.0007(15) -.0043(15) -.0279(18) C051 .048(2) .090(3) .081(3) -.0046(19) -.017(2) -.036(2) # 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 Ru P1 . . 2.3322(9) ? Ru C1 . . 2.214(3) ? Ru C2 . . 2.154(2) ? Ru C3 . . 2.044(3) ? Ru C01 . . 2.251(3) ? Ru C02 . . 2.213(4) ? Ru C03 . . 2.224(3) ? Ru C04 . . 2.256(3) ? Ru C05 . . 2.282(3) ? P1 C111 . . 1.837(4) ? P1 C121 . . 1.833(3) ? P1 C131 . . 1.849(3) ? C111 C112 . . 1.374(5) ? C111 C116 . . 1.394(6) ? C112 C113 . . 1.399(7) ? C112 H112 . . .979(4) ? C113 C114 . . 1.355(7) ? C113 H113 . . .978(4) ? C114 C115 . . 1.379(7) ? C114 H114 . . .972(6) ? C115 C116 . . 1.386(7) ? C115 H115 . . .979(5) ? C116 H116 . . .976(4) ? C121 C122 . . 1.380(4) ? C121 C126 . . 1.395(6) ? C122 C123 . . 1.393(5) ? C122 H122 . . .971(5) ? C123 C124 . . 1.368(7) ? C123 H123 . . .974(4) ? C124 C125 . . 1.366(5) ? C124 H124 . . .963(4) ? C125 C126 . . 1.390(5) ? C125 H125 . . .974(5) ? C126 H126 . . .967(3) ? C131 C132 . . 1.389(6) ? C131 C136 . . 1.399(5) ? C132 C133 . . 1.387(5) ? C132 H132 . . .965(4) ? C133 C134 . . 1.386(7) ? C133 H133 . . .977(5) ? C134 C135 . . 1.361(7) ? C134 H134 . . .966(4) ? C135 C136 . . 1.372(5) ? C135 H135 . . .969(5) ? C136 H136 . . .974(4) ? C1 C11 . . 1.486(5) ? C1 C2 . . 1.425(5) ? C1 H1 . . .967(3) ? C11 O11 . . 1.196(4) ? C11 O12 . . 1.349(5) ? O12 C12 . . 1.432(6) ? C12 H12a . . .968(6) ? C12 H12b . . .954(5) ? C12 H12c . . .955(4) ? C2 C21 . . 1.485(4) ? C2 C3 . . 1.419(4) ? C21 C22 . . 1.329(6) ? C21 H21 . . .968(3) ? C22 Si2 . . 1.849(3) ? C22 H22 . . .965(4) ? Si2 C23 . . 1.874(6) ? Si2 C24 . . 1.853(6) ? Si2 C25 . . 1.851(5) ? C23 H23a . . .951(5) ? C23 H23b . . .964(6) ? C23 H23c . . .970(6) ? C24 H24a . . .963(5) ? C24 H24b . . .971(6) ? C24 H24c . . .943(6) ? C25 H25a . . .960(5) ? C25 H25b . . .964(5) ? C25 H25c . . .957(6) ? C3 C4 . . 1.352(5) ? C4 C41 . . 1.485(3) ? C4 C5 . . 1.445(4) ? C41 C42 . . 1.399(5) ? C41 C46 . . 1.378(6) ? C42 C43 . . 1.384(5) ? C42 H42 . . .968(5) ? C43 C44 . . 1.346(8) ? C43 H43 . . .957(5) ? C44 C45 . . 1.391(7) ? C44 H44 . . .969(4) ? C45 C46 . . 1.386(5) ? C45 H45 . . .981(6) ? C46 H46 . . .981(4) ? C5 C6 . . 1.202(5) ? C6 Si6 . . 1.830(4) ? Si6 C61 . . 1.842(5) ? Si6 C62 . . 1.830(5) ? Si6 C63 . . 1.854(5) ? C61 H61a . . .950(5) ? C61 H61b . . .959(4) ? C61 H61c . . .972(4) ? C62 H62a . . .954(5) ? C62 H62b . . .985(5) ? C62 H62c . . .965(6) ? C63 H63a . . .967(6) ? C63 H63b . . .951(6) ? C63 H63c . . .964(5) ? C01 C011 . . 1.513(4) ? C01 C02 . . 1.429(5) ? C01 C05 . . 1.425(6) ? C011 H011a . . .937(5) ? C011 H011b . . .974(4) ? C011 H011c . . .956(4) ? C02 C021 . . 1.500(6) ? C02 C03 . . 1.417(4) ? C021 H021a . . .966(3) ? C021 H021b . . .964(4) ? C021 H021c . . .944(4) ? C03 C031 . . 1.488(5) ? C03 C04 . . 1.443(6) ? C031 H031a . . .964(5) ? C031 H031b . . .961(5) ? C031 H031c . . .955(3) ? C04 C041 . . 1.504(5) ? C04 C05 . . 1.420(4) ? C041 H041a . . .961(5) ? C041 H041b . . .949(4) ? C041 H041c . . .962(4) ? C05 C051 . . 1.520(6) ? C051 H051a . . .954(5) ? C051 H051b . . .952(4) ? C051 H051c . . .957(3) ? C101 C102 . . 1.36(4) ? C101 H101a . . .791(19) ? C101 H101b . . .709(17) ? C101 H101c . . .942(17) ? C102 C103 . . 1.27(2) ? C102 H102a . . 1.170(15) ? C102 H102b . . .854(17) ? C103 C104 . . 1.17(3) ? C103 H103a . . .919(14) ? C103 H103b . . .692(14) ? C104 C105 . . 1.29(3) ? C104 H104a . . .640(12) ? C104 H104b . . 1.104(15) ? C105 C106 . . 1.35(3) ? C105 H105a . . .812(14) ? C105 H105b . . .807(16) ? C106 H106a . . .78(2) ? C106 H106b . . 1.152(19) ? C106 H106c . . .809(16) ? 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 P1 Ru C1 . . . 83.89(8) ? P1 Ru C2 . . . 104.42(9) ? P1 Ru C3 . . . 88.56(9) ? P1 Ru C01 . . . 155.10(8) ? P1 Ru C02 . . . 137.88(8) ? P1 Ru C03 . . . 102.72(9) ? P1 Ru C04 . . . 94.29(9) ? P1 Ru C05 . . . 119.70(10) ? C1 Ru C2 . . . 38.04(14) ? C1 Ru C3 . . . 68.68(13) ? C1 Ru C01 . . . 109.15(11) ? C1 Ru C02 . . . 137.69(11) ? C1 Ru C03 . . . 170.59(11) ? C1 Ru C04 . . . 136.28(13) ? C1 Ru C05 . . . 109.06(12) ? C2 Ru C3 . . . 39.40(11) ? C2 Ru C01 . . . 98.41(11) ? C2 Ru C02 . . . 108.15(12) ? C2 Ru C03 . . . 142.94(14) ? C2 Ru C04 . . . 158.04(11) ? C2 Ru C05 . . . 121.88(10) ? C3 Ru C01 . . . 115.73(13) ? C3 Ru C02 . . . 100.01(13) ? C3 Ru C03 . . . 117.69(13) ? C3 Ru C04 . . . 155.04(14) ? C3 Ru C05 . . . 151.62(13) ? C01 Ru C02 . . . 37.34(13) ? C01 Ru C03 . . . 62.24(11) ? C01 Ru C04 . . . 61.46(11) ? C01 Ru C05 . . . 36.63(14) ? C02 Ru C03 . . . 37.24(12) ? C02 Ru C04 . . . 62.02(14) ? C02 Ru C05 . . . 61.68(14) ? C03 Ru C04 . . . 37.58(14) ? C03 Ru C05 . . . 61.90(12) ? C04 Ru C05 . . . 36.45(10) ? Ru P1 C111 . . . 116.37(11) ? Ru P1 C121 . . . 114.91(12) ? Ru P1 C131 . . . 117.52(10) ? C111 P1 C121 . . . 102.51(15) ? C111 P1 C131 . . . 99.51(17) ? C121 P1 C131 . . . 103.69(13) ? P1 C111 C112 . . . 120.0(3) ? P1 C111 C116 . . . 121.2(3) ? C112 C111 C116 . . . 118.8(4) ? C111 C112 C113 . . . 120.6(4) ? C111 C112 H112 . . . 119.5(4) ? C113 C112 H112 . . . 119.9(4) ? C112 C113 C114 . . . 120.3(4) ? C112 C113 H113 . . . 119.8(5) ? C114 C113 H113 . . . 120.0(6) ? C113 C114 C115 . . . 119.8(5) ? C113 C114 H114 . . . 120.1(5) ? C115 C114 H114 . . . 120.0(5) ? C114 C115 C116 . . . 120.6(4) ? C114 C115 H115 . . . 119.6(5) ? C116 C115 H115 . . . 119.8(5) ? C111 C116 C115 . . . 119.9(4) ? C111 C116 H116 . . . 120.1(5) ? C115 C116 H116 . . . 120.0(4) ? P1 C121 C122 . . . 124.0(3) ? P1 C121 C126 . . . 118.4(2) ? C122 C121 C126 . . . 117.5(3) ? C121 C122 C123 . . . 120.9(4) ? C121 C122 H122 . . . 119.7(3) ? C123 C122 H122 . . . 119.4(3) ? C122 C123 C124 . . . 121.0(3) ? C122 C123 H123 . . . 119.4(5) ? C124 C123 H123 . . . 119.6(4) ? C123 C124 C125 . . . 118.8(3) ? C123 C124 H124 . . . 120.9(4) ? C125 C124 H124 . . . 120.3(5) ? C124 C125 C126 . . . 120.9(4) ? C124 C125 H125 . . . 119.8(3) ? C126 C125 H125 . . . 119.3(4) ? C121 C126 C125 . . . 120.8(3) ? C121 C126 H126 . . . 119.4(3) ? C125 C126 H126 . . . 119.8(4) ? P1 C131 C132 . . . 119.8(3) ? P1 C131 C136 . . . 122.0(3) ? C132 C131 C136 . . . 117.9(3) ? C131 C132 C133 . . . 120.3(4) ? C131 C132 H132 . . . 119.5(3) ? C133 C132 H132 . . . 120.2(4) ? C132 C133 C134 . . . 120.5(4) ? C132 C133 H133 . . . 119.7(5) ? C134 C133 H133 . . . 119.8(4) ? C133 C134 C135 . . . 119.5(4) ? C133 C134 H134 . . . 119.0(5) ? C135 C134 H134 . . . 121.6(5) ? C134 C135 C136 . . . 120.7(4) ? C134 C135 H135 . . . 119.4(4) ? C136 C135 H135 . . . 119.9(5) ? C131 C136 C135 . . . 121.1(4) ? C131 C136 H136 . . . 118.7(3) ? C135 C136 H136 . . . 120.2(4) ? Ru C1 C11 . . . 116.26(19) ? Ru C1 C2 . . . 68.70(16) ? Ru C1 H1 . . . 107.72(18) ? C11 C1 C2 . . . 123.0(3) ? C11 C1 H1 . . . 106.8(3) ? C2 C1 H1 . . . 126.3(3) ? C1 C11 O11 . . . 128.3(4) ? C1 C11 O12 . . . 109.7(3) ? O11 C11 O12 . . . 122.0(3) ? C11 O12 C12 . . . 115.9(3) ? O12 C12 H12a . . . 112.5(4) ? O12 C12 H12b . . . 113.2(5) ? O12 C12 H12c . . . 110.6(4) ? H12a C12 H12b . . . 107.6(5) ? H12a C12 H12c . . . 104.3(5) ? H12b C12 H12c . . . 108.2(4) ? Ru C2 C1 . . . 73.26(15) ? Ru C2 C21 . . . 126.6(2) ? Ru C2 C3 . . . 66.09(13) ? C1 C2 C21 . . . 123.3(3) ? C1 C2 C3 . . . 115.6(3) ? C21 C2 C3 . . . 121.0(3) ? C2 C21 C22 . . . 126.8(3) ? C2 C21 H21 . . . 117.4(4) ? C22 C21 H21 . . . 115.8(3) ? C21 C22 Si2 . . . 125.9(3) ? C21 C22 H22 . . . 116.4(3) ? Si2 C22 H22 . . . 117.8(3) ? C22 Si2 C23 . . . 107.9(2) ? C22 Si2 C24 . . . 109.8(2) ? C22 Si2 C25 . . . 110.22(17) ? C23 Si2 C24 . . . 111.7(2) ? C23 Si2 C25 . . . 107.9(3) ? C24 Si2 C25 . . . 109.2(3) ? Si2 C23 H23a . . . 112.0(4) ? Si2 C23 H23b . . . 111.2(3) ? Si2 C23 H23c . . . 110.8(5) ? H23a C23 H23b . . . 108.2(7) ? H23a C23 H23c . . . 107.7(4) ? H23b C23 H23c . . . 106.7(5) ? Si2 C24 H24a . . . 110.7(5) ? Si2 C24 H24b . . . 110.2(5) ? Si2 C24 H24c . . . 111.8(3) ? H24a C24 H24b . . . 106.7(4) ? H24a C24 H24c . . . 109.0(6) ? H24b C24 H24c . . . 108.3(7) ? Si2 C25 H25a . . . 111.2(3) ? Si2 C25 H25b . . . 111.0(5) ? Si2 C25 H25c . . . 111.3(4) ? H25a C25 H25b . . . 107.5(5) ? H25a C25 H25c . . . 108.0(6) ? H25b C25 H25c . . . 107.7(4) ? Ru C3 C2 . . . 74.50(17) ? Ru C3 C4 . . . 149.9(2) ? C2 C3 C4 . . . 134.3(2) ? C3 C4 C41 . . . 122.6(3) ? C3 C4 C5 . . . 121.8(2) ? C41 C4 C5 . . . 115.6(3) ? C4 C41 C42 . . . 120.5(3) ? C4 C41 C46 . . . 121.8(3) ? C42 C41 C46 . . . 117.6(3) ? C41 C42 C43 . . . 121.1(4) ? C41 C42 H42 . . . 119.2(3) ? C43 C42 H42 . . . 119.8(4) ? C42 C43 C44 . . . 120.3(4) ? C42 C43 H43 . . . 119.9(5) ? C44 C43 H43 . . . 119.8(4) ? C43 C44 C45 . . . 120.1(4) ? C43 C44 H44 . . . 121.9(5) ? C45 C44 H44 . . . 118.0(5) ? C44 C45 C46 . . . 119.7(5) ? C44 C45 H45 . . . 120.6(4) ? C46 C45 H45 . . . 119.7(5) ? C41 C46 C45 . . . 121.2(4) ? C41 C46 H46 . . . 119.4(3) ? C45 C46 H46 . . . 119.4(5) ? C4 C5 C6 . . . 175.2(3) ? C5 C6 Si6 . . . 173.8(3) ? C6 Si6 C61 . . . 109.30(18) ? C6 Si6 C62 . . . 108.3(2) ? C6 Si6 C63 . . . 110.0(2) ? C61 Si6 C62 . . . 109.8(3) ? C61 Si6 C63 . . . 108.2(2) ? C62 Si6 C63 . . . 111.2(2) ? Si6 C61 H61a . . . 111.8(3) ? Si6 C61 H61b . . . 111.3(4) ? Si6 C61 H61c . . . 110.5(4) ? H61a C61 H61b . . . 108.7(5) ? H61a C61 H61c . . . 107.6(5) ? H61b C61 H61c . . . 106.9(3) ? Si6 C62 H62a . . . 113.1(4) ? Si6 C62 H62b . . . 111.3(3) ? Si6 C62 H62c . . . 112.5(5) ? H62a C62 H62b . . . 106.2(6) ? H62a C62 H62c . . . 107.9(4) ? H62b C62 H62c . . . 105.4(5) ? Si6 C63 H63a . . . 110.8(5) ? Si6 C63 H63b . . . 111.7(4) ? Si6 C63 H63c . . . 111.0(3) ? H63a C63 H63b . . . 108.0(4) ? H63a C63 H63c . . . 106.9(6) ? H63b C63 H63c . . . 108.2(6) ? Ru C01 C011 . . . 130.2(2) ? Ru C01 C02 . . . 69.88(19) ? Ru C01 C05 . . . 72.9(2) ? C011 C01 C02 . . . 127.5(4) ? C011 C01 C05 . . . 124.1(3) ? C02 C01 C05 . . . 107.7(3) ? C01 C011 H011a . . . 111.4(4) ? C01 C011 H011b . . . 108.7(3) ? C01 C011 H011c . . . 110.4(3) ? H011a C011 H011b . . . 108.5(3) ? H011a C011 H011c . . . 110.1(3) ? H011b C011 H011c . . . 107.5(5) ? Ru C02 C01 . . . 72.8(2) ? Ru C02 C021 . . . 124.9(2) ? Ru C02 C03 . . . 71.8(2) ? C01 C02 C021 . . . 126.0(3) ? C01 C02 C03 . . . 108.7(3) ? C021 C02 C03 . . . 125.1(3) ? C02 C021 H021a . . . 110.1(4) ? C02 C021 H021b . . . 110.1(3) ? C02 C021 H021c . . . 111.7(4) ? H021a C021 H021b . . . 107.0(4) ? H021a C021 H021c . . . 108.9(3) ? H021b C021 H021c . . . 108.8(4) ? Ru C03 C02 . . . 70.95(18) ? Ru C03 C031 . . . 132.7(2) ? Ru C03 C04 . . . 72.43(18) ? C02 C03 C031 . . . 125.5(4) ? C02 C03 C04 . . . 107.2(3) ? C031 C03 C04 . . . 125.8(3) ? C03 C031 H031a . . . 111.1(4) ? C03 C031 H031b . . . 111.0(3) ? C03 C031 H031c . . . 111.5(3) ? H031a C031 H031b . . . 107.4(4) ? H031a C031 H031c . . . 107.5(3) ? H031b C031 H031c . . . 108.1(5) ? Ru C04 C03 . . . 70.00(16) ? Ru C04 C041 . . . 131.6(3) ? Ru C04 C05 . . . 72.77(16) ? C03 C04 C041 . . . 124.8(3) ? C03 C04 C05 . . . 108.1(3) ? C041 C04 C05 . . . 126.2(4) ? C04 C041 H041a . . . 110.1(3) ? C04 C041 H041b . . . 110.6(3) ? C04 C041 H041c . . . 110.8(4) ? H041a C041 H041b . . . 108.6(5) ? H041a C041 H041c . . . 108.1(4) ? H041b C041 H041c . . . 108.6(3) ? Ru C05 C01 . . . 70.49(17) ? Ru C05 C04 . . . 70.79(16) ? Ru C05 C051 . . . 129.9(3) ? C01 C05 C04 . . . 108.2(3) ? C01 C05 C051 . . . 124.6(3) ? C04 C05 C051 . . . 126.9(3) ? C05 C051 H051a . . . 109.3(3) ? C05 C051 H051b . . . 109.8(4) ? C05 C051 H051c . . . 110.1(3) ? H051a C051 H051b . . . 109.0(4) ? H051a C051 H051c . . . 108.7(5) ? H051b C051 H051c . . . 109.9(3) ? C102 C101 H101a . . . 100(2) ? C102 C101 H101b . . . 106(3) ? C102 C101 H101c . . . 80.0(18) ? H101a C101 H101b . . . 135(3) ? H101a C101 H101c . . . 106.1(19) ? H101b C101 H101c . . . 114(2) ? C101 C102 C103 . . . 108.2(16) ? C101 C102 H102a . . . 102.6(16) ? C101 C102 H102b . . . 138(2) ? C103 C102 H102a . . . 83.8(13) ? C103 C102 H102b . . . 114(2) ? H102a C102 H102b . . . 85.0(12) ? C102 C103 C104 . . . 98.5(15) ? C102 C103 H103a . . . 92.3(15) ? C102 C103 H103b . . . 141(2) ? C104 C103 H103a . . . 93.8(17) ? C104 C103 H103b . . . 103(3) ? H103a C103 H103b . . . 118.3(14) ? C103 C104 C105 . . . 106.0(14) ? C103 C104 H104a . . . 127(3) ? C103 C104 H104b . . . 87.7(15) ? C105 C104 H104a . . . 125(3) ? C105 C104 H104b . . . 92.9(15) ? H104a C104 H104b . . . 102.2(14) ? C104 C105 C106 . . . 89.0(14) ? C104 C105 H105a . . . 119(2) ? C104 C105 H105b . . . 113(2) ? C106 C105 H105a . . . 106(2) ? C106 C105 H105b . . . 106(2) ? H105a C105 H105b . . . 118.0(15) ? C105 C106 H106a . . . 121.2(17) ? C105 C106 H106b . . . 96(2) ? C105 C106 H106c . . . 116(3) ? H106a C106 H106b . . . 89.9(16) ? H106a C106 H106c . . . 122(3) ? H106b C106 H106c . . . 88.3(15) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru C111 3.553(4) . . ? Ru C112 3.672(5) . . ? Ru C121 3.522(3) . . ? Ru C126 3.919(3) . . ? Ru C131 3.584(3) . . ? Ru C11 3.166(3) . . ? Ru O11 3.690(3) . . ? Ru O12 4.003(3) . . ? Ru C21 3.266(3) . . ? Ru C22 4.088(3) . . ? Ru C4 3.284(3) . . ? Ru C5 3.886(3) . . ? Ru C011 3.429(4) . . ? Ru C021 3.308(5) . . ? Ru C031 3.413(4) . . ? Ru C041 3.443(3) . . ? Ru C051 3.460(4) . . ? Ru H112 3.0650(4) . . ? Ru H126 3.6050(3) . . ? Ru H1 2.6720(4) . . ? Ru H21 3.7659(3) . . ? Ru H011a 3.6853(3) . . ? Ru H011b 3.5423(4) . . ? Ru H021a 3.5183(4) . . ? Ru H021c 3.4542(4) . . ? Ru H031a 3.6139(3) . . ? Ru H031b 3.6444(4) . . ? Ru H041a 3.7213(3) . . ? Ru H041b 3.5687(3) . . ? Ru H051a 3.7135(4) . . ? Ru H051c 3.5660(3) . . ? P1 C112 2.791(4) . . ? P1 C116 2.824(5) . . ? P1 C122 2.845(3) . . ? P1 C126 2.782(4) . . ? P1 C132 2.812(4) . . ? P1 C136 2.849(3) . . ? P1 C1 3.040(3) . . ? P1 C3 3.062(3) . . ? P1 H1 2.6573(7) . . ? C111 C113 2.410(7) . . ? C111 C114 2.783(8) . . ? C111 C115 2.406(7) . . ? C111 C121 2.863(6) . . ? C111 C131 2.814(5) . . ? C111 H112 2.043(3) . . ? C111 H116 2.065(3) . . ? C111 H122 2.598(3) . . ? C111 H132 2.586(3) . . ? C112 C114 2.389(7) . . ? C112 C115 2.746(6) . . ? C112 C116 2.383(5) . . ? C112 H113 2.067(4) . . ? C113 C115 2.366(6) . . ? C113 C116 2.759(6) . . ? C113 H112 2.068(6) . . ? C113 H114 2.026(6) . . ? C114 C116 2.402(7) . . ? C114 H113 2.029(5) . . ? C114 H115 2.047(5) . . ? C115 H114 2.046(5) . . ? C115 H116 2.056(6) . . ? C116 H115 2.056(5) . . ? C116 H122 2.517(4) . . ? C121 C123 2.412(4) . . ? C121 C124 2.807(5) . . ? C121 C125 2.422(6) . . ? C121 C131 2.896(4) . . ? C121 H122 2.043(3) . . ? C121 H126 2.051(4) . . ? C122 C124 2.404(6) . . ? C122 C125 2.745(7) . . ? C122 C126 2.372(6) . . ? C122 H123 2.054(3) . . ? C123 C125 2.354(7) . . ? C123 C126 2.740(5) . . ? C123 H122 2.052(4) . . ? C123 H124 2.038(5) . . ? C124 C126 2.398(4) . . ? C124 H123 2.034(5) . . ? C124 H125 2.033(4) . . ? C125 H124 2.030(3) . . ? C125 H126 2.051(3) . . ? C126 H125 2.050(4) . . ? C126 H136 2.578(3) . . ? C126 H031a 2.539(3) . . ? C131 C133 2.408(5) . . ? C131 C134 2.791(5) . . ? C131 C135 2.413(5) . . ? C131 H132 2.045(4) . . ? C131 H136 2.052(4) . . ? C131 H1 2.640(3) . . ? C132 C134 2.407(6) . . ? C132 C135 2.759(6) . . ? C132 C136 2.389(6) . . ? C132 H133 2.054(4) . . ? C132 H1 2.494(4) . . ? C133 C135 2.372(7) . . ? C133 C136 2.744(6) . . ? C133 H132 2.050(4) . . ? C133 H134 2.038(5) . . ? C134 C136 2.375(6) . . ? C134 H133 2.054(6) . . ? C134 H135 2.021(6) . . ? C135 H134 2.040(4) . . ? C135 H136 2.043(4) . . ? C136 H135 2.036(3) . . ? C1 O11 2.417(4) . . ? C1 O12 2.319(5) . . ? C1 C21 2.561(5) . . ? C1 C3 2.406(5) . . ? C11 C12 2.358(7) . . ? C11 C2 2.559(5) . . ? C11 H1 1.993(3) . . ? C11 H12b 2.493(4) . . ? O11 O12 2.227(4) . . ? O11 C12 2.624(7) . . ? O11 C21 2.984(5) . . ? O11 H12b 2.369(3) . . ? O11 H12c 2.537(2) . '2 666' ? O11 H21 2.368(3) . . ? O11 H011a 2.676(3) . . ? O11 H051c 2.590(2) . . ? O12 H1 2.250(3) . . ? O12 H12a 2.012(3) . . ? O12 H12b 2.009(3) . . ? O12 H12c 1.982(2) . . ? C2 C22 2.517(5) . . ? C2 C4 2.553(5) . . ? C2 H1 2.144(4) . . ? C2 H21 2.113(3) . . ? C2 H22 2.668(4) . . ? C2 H42 2.678(3) . . ? C21 Si2 2.839(4) . . ? C21 C3 2.527(4) . . ? C21 H22 1.958(4) . . ? C21 H011b 2.607(3) . . ? C22 H21 1.954(4) . . ? Si2 H22 2.4521(9) . . ? Si2 H23a 2.3978(11) . . ? Si2 H23b 2.3969(13) . . ? Si2 H23c 2.3964(11) . . ? Si2 H24a 2.3710(11) . . ? Si2 H24b 2.3697(13) . . ? Si2 H24c 2.3702(13) . . ? Si2 H25a 2.3738(12) . . ? Si2 H25b 2.3732(11) . . ? Si2 H25c 2.3731(13) . . ? C3 C41 2.489(4) . . ? C3 C42 2.985(4) . . ? C3 C5 2.443(5) . . ? C3 H22 2.676(3) . . ? C4 C42 2.505(4) . . ? C4 C46 2.502(5) . . ? C4 C6 2.644(5) . . ? C4 H22 2.638(3) . . ? C4 H42 2.661(3) . . ? C4 H46 2.675(3) . . ? C41 C43 2.424(5) . . ? C41 C44 2.787(4) . . ? C41 C45 2.407(5) . . ? C41 C5 2.480(4) . . ? C41 H42 2.054(4) . . ? C41 H46 2.047(4) . . ? C42 C44 2.369(6) . . ? C42 C45 2.744(7) . . ? C42 C46 2.376(7) . . ? C42 H43 2.038(3) . . ? C43 C45 2.372(8) . . ? C43 C46 2.753(6) . . ? C43 H42 2.046(4) . . ? C43 H44 2.032(5) . . ? C44 C46 2.401(5) . . ? C44 H43 2.001(6) . . ? C44 H45 2.071(6) . . ? C45 H44 2.035(4) . . ? C45 H46 2.053(4) . . ? C46 C5 2.896(4) . . ? C46 H45 2.056(4) . . ? C5 Si6 3.028(3) . . ? C5 H126 2.664(3) . . ? C5 H46 2.585(3) . . ? C6 C61 2.996(7) . . ? C6 C62 2.967(6) . . ? Si6 H61a 2.3655(13) . . ? Si6 H61b 2.3654(11) . . ? Si6 H61c 2.3650(12) . . ? Si6 H62a 2.3726(10) . . ? Si6 H62b 2.3719(11) . . ? Si6 H62c 2.3723(10) . . ? Si6 H63a 2.3761(10) . . ? Si6 H63b 2.3759(11) . . ? Si6 H63c 2.3758(11) . . ? C61 C63 2.994(7) . . ? C01 C021 2.611(6) . . ? C01 C03 2.313(4) . . ? C01 C04 2.303(5) . . ? C01 C051 2.607(6) . . ? C01 H011a 2.049(3) . . ? C01 H011b 2.046(3) . . ? C01 H011c 2.053(3) . . ? C011 C02 2.639(4) . . ? C011 C05 2.595(5) . . ? C02 C031 2.582(4) . . ? C02 C04 2.303(6) . . ? C02 C05 2.305(6) . . ? C02 H021a 2.044(4) . . ? C02 H021b 2.043(4) . . ? C02 H021c 2.047(4) . . ? C021 C03 2.588(6) . . ? C03 C041 2.611(6) . . ? C03 C05 2.318(5) . . ? C03 H031a 2.044(3) . . ? C03 H031b 2.040(4) . . ? C03 H031c 2.042(3) . . ? C031 C04 2.609(6) . . ? C04 C051 2.630(5) . . ? C04 H041a 2.044(4) . . ? C04 H041b 2.041(3) . . ? C04 H041c 2.052(3) . . ? C041 C05 2.607(5) . . ? C05 H051a 2.044(4) . . ? C05 H051b 2.049(3) . . ? C05 H051c 2.056(4) . . ? C101 C103 2.13(3) . . ? C101 H102a 1.98(2) . . ? C101 H102b 2.08(3) . . ? C101 H103a 2.21(2) . . ? C101 H103b 2.54(2) . . ? C102 C104 1.85(3) . . ? C102 H101a 1.69(2) . . ? C102 H101b 1.70(2) . . ? C102 H101c 1.51(2) . . ? C102 H103a 1.600(14) . . ? C102 H103b 1.862(16) . . ? C102 H104a 1.90(2) . . ? C102 H104b 2.19(2) . . ? C103 C105 1.97(3) . . ? C103 C106 2.94(4) . . ? C103 H101b 2.04(2) . . ? C103 H101c 2.29(2) . . ? C103 H102a 1.633(14) . . ? C103 H102b 1.795(12) . . ? C103 H104a 1.639(19) . . ? C103 H104b 1.58(2) . . ? C103 H105a 2.36(2) . . ? C103 H105b 2.18(2) . . ? C104 C106 1.85(4) . . ? C104 H102a 2.11(2) . . ? C104 H102b 1.832(19) . . ? C104 H103a 1.54(2) . . ? C104 H103b 1.484(18) . . ? C104 H105a 1.824(15) . . ? C104 H105b 1.768(16) . . ? C104 H106a 2.54(2) . . ? C104 H106b 1.78(2) . . ? C104 H106c 1.91(2) . . ? C105 H103a 2.11(3) . . ? C105 H103b 1.88(2) . . ? C105 H104a 1.733(15) . . ? C105 H104b 1.739(15) . . ? C105 H106a 1.88(2) . . ? C105 H106b 1.870(15) . . ? C105 H106c 1.861(16) . . ? C106 H104a 1.87(3) . . ? C106 H104b 2.08(3) . . ? C106 H105a 1.76(2) . . ? C106 H105b 1.76(2) . . ? H112 H113 2.37183(10) . . ? H112 H051a 2.29974(12) . . ? H113 H114 2.33182(13) . . ? H114 H115 2.34809(16) . . ? H115 H116 2.36090(10) . . ? H122 H123 2.34717(13) . . ? H123 H124 2.34450(10) . . ? H124 H125 2.33577(14) . . ? H125 H126 2.34697(12) . . ? H125 H63b 2.11076(10) . . ? H126 H136 2.08775(12) . . ? H132 H133 2.35619(12) . . ? H132 H1 2.27785(12) . . ? H133 H134 2.33928(14) . . ? H134 H135 2.34205(17) . . ? H134 H24b 2.32324(12) . '2 566' ? H135 H136 2.34385(12) . . ? H12a H12b 1.55128(7) . . ? H12a H12c 1.51833(9) . . ? H12b H12c 1.54622(9) . . ? H23a H23b 1.55130(6) . . ? H23a H23c 1.55145(8) . . ? H23b H23c 1.55131(11) . . ? H24a H24b 1.55157(7) . . ? H24a H24c 1.55134(10) . . ? H24b H24c 1.55131(8) . . ? H25a H25b 1.55132(9) . . ? H25a H25c 1.55132(6) . . ? H25b H25c 1.55135(9) . . ? H42 H43 2.34201(10) . . ? H43 H44 2.33303(10) . . ? H44 H45 2.34575(17) . . ? H45 H46 2.35324(10) . . ? H61a H61b 1.55129(11) . . ? H61a H61c 1.55134(7) . . ? H61b H61c 1.55130(8) . . ? H61c H61c 2.32880(13) . '2 565' ? H62a H62b 1.55129(7) . . ? H62a H62c 1.55147(7) . . ? H62b H62c 1.55131(11) . . ? H63a H63b 1.55131(7) . . ? H63a H63c 1.55137(11) . . ? H63b H63c 1.55131(8) . . ? H011a H011b 1.55139(7) . . ? H011a H011c 1.55233(10) . . ? H011a H051c 2.37158(14) . . ? H011b H011c 1.55710(9) . . ? H021a H021b 1.55140(9) . . ? H021a H021c 1.55440(6) . . ? H021b H021c 1.55185(9) . . ? H021c H031b 2.38539(15) . . ? H031a H031b 1.55140(9) . . ? H031a H031c 1.54790(6) . . ? H031b H031c 1.55078(9) . . ? H041a H041b 1.55139(8) . . ? H041a H041c 1.55655(11) . . ? H041a H051a 2.29168(9) . . ? H041b H041c 1.55225(9) . . ? H051a H051b 1.55149(7) . . ? H051a H051c 1.55337(9) . . ? H051b H051c 1.56251(8) . . ? H101a H101b 1.38799(9) . . ? H101a H101c 1.38808(8) . . ? H101a H102a 2.07640(13) . . ? H101a H102b 2.16656(10) . . ? H101b H101c 1.38809(6) . . ? H101b H102a 2.16066(11) . . ? H101b H103a 2.11653(14) . . ? H101b H103b 2.28158(12) . . ? H101c H102b 2.07132(10) . . ? H101c H103a 2.01621(9) . . ? H102a H102b 1.38803(7) . . ? H102a H103a 2.39353(11) . . ? H102a H103b 1.87601(10) . . ? H102a H104a 2.22049(17) . . ? H102a H104b 1.79957(9) . . ? H102b H103a 2.12314(14) . . ? H102b H103b 2.39018(14) . . ? H102b H104a 1.59899(7) . . ? H102b H104b 2.15113(12) . . ? H103a H103b 1.38802(7) . . ? H103a H104a 1.90720(10) . . ? H103a H104b 2.33845(13) . . ? H103a H105a 2.18401(10) . . ? H103b H104a 2.06332(11) . . ? H103b H104b 1.54066(8) . . ? H103b H105a 2.33927(17) . . ? H103b H105b 1.83471(9) . . ? H104a H104b 1.38803(6) . . ? H104a H105a 2.20255(12) . . ? H104a H105b 2.28774(12) . . ? H104a H106b 1.47113(10) . . ? H104a H106c 1.78949(11) . . ? H104b H105b 1.74794(9) . . ? H104b H106c 1.81954(10) . . ? H105a H105b 1.38807(7) . . ? H105a H106a 2.00917(9) . . ? H105a H106b 2.05795(15) . . ? H105b H106a 2.28089(13) . . ? H105b H106c 2.12927(14) . . ? H106a H106b 1.38805(7) . . ? H106a H106c 1.38804(8) . . ? H106b H106c 1.38807(7) . . ? _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 1024 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 14 _reflns_limit_k_min -21 _reflns_limit_k_max 22 _reflns_limit_l_min -22 _reflns_limit_l_max 23 _reflns_number_observed ? _reflns_d_resolution_high .729 _reflns_d_resolution_low 14.976 _diffrn_reflns_av_sigmaI/netI .091 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 12 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .068 _refine_ls_wR_factor_all .054 _refine_ls_goodness_of_fit_all 1.259 _refine_ls_shift/su_mean .0058 data_br587 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C88 H86 O8 P2 Ru2' _chemical_formula_moiety ? _chemical_formula_weight 1535.74 _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 22.569(5) _cell_length_b 18.155(4) _cell_length_c 9.376(3) _cell_angle_alpha 76.66(2) _cell_angle_beta 83.89(2) _cell_angle_gamma 84.74(2) _cell_volume 3707.9(17) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.375 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8 _cell_measurement_theta_min 11.3 _cell_measurement_theta_max 21.2 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .508 _exptl_crystal_description needle _exptl_crystal_size_max 1.00 _exptl_crystal_size_mid .35 _exptl_crystal_size_min .14 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; Cad4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min .89 _exptl_absorpt_correction_T_max .94 _diffrn_reflns_number 29528 _reflns_number_total 16979 _reflns_Friedel_coverage ? _reflns_number_gt 11325 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .054 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 7 _diffrn_standards_number 8 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F #<< use NfA code _refine_ls_R_factor_gt .06 _refine_ls_wR_factor_ref .073 _refine_ls_goodness_of_fit_ref 1.748 _refine_ls_number_reflns 11325 _refine_ls_number_parameters 902 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .051 _refine_diff_density_min -2.248 _refine_diff_density_max 1.854 _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 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction 'xtal ADDREF' _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 176 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 4 .090027 .094971 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 16 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 172 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 4 -1.42 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 .85107(2) .24846(2) .68335(4) .0350(3) Uani ? ? 1.00000 ? ? Ru2 .37222(2) .29583(2) .69496(4) .0328(3) Uani ? ? 1.00000 ? ? P1 .94969(6) .25976(7) .58111(13) .0377(8) Uani ? ? 1.00000 ? ? C1111 .9804(2) .1848(3) .4878(5) .043(4) Uani ? ? 1.00000 ? ? C1112 1.0315(3) .1415(4) .5252(7) .069(5) Uani ? ? 1.00000 ? ? C1113 1.0521(3) .0847(4) .4527(10) .098(8) Uani ? ? 1.00000 ? ? C1114 1.0228(4) .0712(4) .3410(8) .091(7) Uani ? ? 1.00000 ? ? C1115 .9717(3) .1136(4) .3061(7) .073(6) Uani ? ? 1.00000 ? ? C1116 .9503(3) .1696(3) .3761(6) .056(4) Uani ? ? 1.00000 ? ? C1121 .9590(2) .3473(3) .4364(5) .046(4) Uani ? ? 1.00000 ? ? C1122 .9448(3) .4148(3) .4809(6) .063(5) Uani ? ? 1.00000 ? ? C1123 .9473(4) .4840(4) .3799(8) .086(7) Uani ? ? 1.00000 ? ? C1124 .9652(4) .4844(4) .2329(8) .100(7) Uani ? ? 1.00000 ? ? C1125 .9790(4) .4193(5) .1915(7) .098(7) Uani ? ? 1.00000 ? ? C1126 .9765(3) .3494(4) .2899(6) .069(5) Uani ? ? 1.00000 ? ? C1131 1.0094(2) .2682(3) .6921(5) .042(3) Uani ? ? 1.00000 ? ? C1132 1.0046(2) .2400(3) .8442(5) .050(4) Uani ? ? 1.00000 ? ? C1133 1.0518(3) .2428(4) .9245(6) .064(5) Uani ? ? 1.00000 ? ? C1134 1.1039(3) .2710(4) .8607(6) .066(5) Uani ? ? 1.00000 ? ? C1135 1.1094(3) .3010(4) .7086(6) .063(5) Uani ? ? 1.00000 ? ? C1136 1.0628(2) .2990(3) .6255(5) .052(4) Uani ? ? 1.00000 ? ? C11 .8191(2) .3469(3) .3648(5) .039(3) Uani ? ? 1.00000 ? ? C111 .7796(2) .3573(3) .2482(5) .041(3) Uani ? ? 1.00000 ? ? O111 .74600(19) .3135(2) .2305(4) .070(4) Uani ? ? 1.00000 ? ? O112 .78412(17) .42693(19) .1581(3) .052(3) Uani ? ? 1.00000 ? ? C112 .7426(3) .4464(4) .0468(6) .068(5) Uani ? ? 1.00000 ? ? C12 .8229(2) .2833(3) .4698(5) .039(3) Uani ? ? 1.00000 ? ? C13 .8102(2) .2112(3) .5286(5) .040(3) Uani ? ? 1.00000 ? ? C14 .8055(2) .1368(3) .5365(5) .046(4) Uani ? ? 1.00000 ? ? C141 .7737(2) .1038(3) .4398(5) .048(4) Uani ? ? 1.00000 ? ? C142 .7230(3) .1411(3) .3767(5) .050(4) Uani ? ? 1.00000 ? ? C143 .6934(3) .1087(3) .2869(6) .060(5) Uani ? ? 1.00000 ? ? C144 .7134(3) .0400(4) .2594(6) .066(5) Uani ? ? 1.00000 ? ? C145 .7624(3) .0024(4) .3187(7) .075(6) Uani ? ? 1.00000 ? ? C146 .7934(3) .0343(4) .4077(8) .073(6) Uani ? ? 1.00000 ? ? C15 .8373(2) .0916(3) .6576(6) .048(4) Uani ? ? 1.00000 ? ? C16 .8665(2) .1309(3) .7307(5) .042(3) Uani ? ? 1.00000 ? ? C161 .9031(2) .0844(3) .8462(5) .044(4) Uani ? ? 1.00000 ? ? O161 .95247(19) .0955(2) .8667(5) .075(4) Uani ? ? 1.00000 ? ? O162 .87521(17) .0250(2) .9279(4) .059(3) Uani ? ? 1.00000 ? ? C162 .9088(3) -.0251(4) 1.0418(7) .077(6) Uani ? ? 1.00000 ? ? C101 .7640(2) .3037(3) .7540(6) .055(4) Uani ? ? 1.00000 ? ? C1011 .7085(3) .3156(5) .6747(7) .080(6) Uani ? ? 1.00000 ? ? C102 .8057(3) .3565(3) .7480(5) .051(4) Uani ? ? 1.00000 ? ? C1021 .8011(3) .4372(4) .6614(7) .074(5) Uani ? ? 1.00000 ? ? C103 .8466(3) .3253(3) .8564(5) .051(4) Uani ? ? 1.00000 ? ? C1031 .8925(3) .3674(4) .9025(7) .075(6) Uani ? ? 1.00000 ? ? C104 .8294(2) .2507(3) .9274(5) .052(4) Uani ? ? 1.00000 ? ? C1041 .8528(3) .2023(4) 1.0658(6) .075(5) Uani ? ? 1.00000 ? ? C105 .7780(2) .2364(3) .8634(5) .054(4) Uani ? ? 1.00000 ? ? C1051 .7401(3) .1701(5) .9103(8) .091(7) Uani ? ? 1.00000 ? ? P2 .44729(6) .20622(7) .64103(13) .0391(9) Uani ? ? 1.00000 ? ? C2111 .4228(2) .1306(3) .5684(5) .041(3) Uani ? ? 1.00000 ? ? C2112 .4414(3) .0553(3) .6160(6) .051(4) Uani ? ? 1.00000 ? ? C2113 .4229(3) .0008(3) .5518(7) .066(5) Uani ? ? 1.00000 ? ? C2114 .3857(3) .0202(3) .4417(7) .064(5) Uani ? ? 1.00000 ? ? C2115 .3671(3) .0949(4) .3919(6) .064(5) Uani ? ? 1.00000 ? ? C2116 .3856(3) .1504(3) .4531(6) .052(4) Uani ? ? 1.00000 ? ? C2121 .5049(2) .2462(3) .4969(5) .046(4) Uani ? ? 1.00000 ? ? C2122 .5417(3) .2967(3) .5272(7) .061(5) Uani ? ? 1.00000 ? ? C2123 .5881(3) .3257(4) .4265(8) .077(6) Uani ? ? 1.00000 ? ? C2124 .5970(3) .3055(4) .2938(7) .088(6) Uani ? ? 1.00000 ? ? C2125 .5612(3) .2565(4) .2604(7) .077(6) Uani ? ? 1.00000 ? ? C2126 .5155(3) .2260(3) .3628(6) .057(4) Uani ? ? 1.00000 ? ? C2131 .4956(2) .1560(3) .7856(5) .046(4) Uani ? ? 1.00000 ? ? C2132 .4710(3) .1367(3) .9322(6) .058(4) Uani ? ? 1.00000 ? ? C2133 .5064(3) .0967(4) 1.0393(6) .069(5) Uani ? ? 1.00000 ? ? C2134 .5637(3) .0755(4) 1.0070(7) .071(5) Uani ? ? 1.00000 ? ? C2135 .5895(3) .0927(4) .8643(7) .072(5) Uani ? ? 1.00000 ? ? C2136 .5541(3) .1332(3) .7531(6) .061(5) Uani ? ? 1.00000 ? ? C21 .4093(2) .3876(3) .3658(5) .039(3) Uani ? ? 1.00000 ? ? C211 .3876(2) .4343(3) .2295(5) .043(3) Uani ? ? 1.00000 ? ? O211 .33778(17) .4409(3) .1922(4) .070(3) Uani ? ? 1.00000 ? ? O212 .43251(16) .4734(2) .1473(4) .057(3) Uani ? ? 1.00000 ? ? C212 .4163(3) .5255(4) .0145(6) .071(5) Uani ? ? 1.00000 ? ? C22 .3735(2) .3461(3) .4696(5) .035(3) Uani ? ? 1.00000 ? ? C23 .3206(2) .3164(3) .5165(5) .038(3) Uani ? ? 1.00000 ? ? C24 .2723(2) .2781(3) .5217(5) .040(3) Uani ? ? 1.00000 ? ? C241 .2287(2) .2909(3) .4087(5) .045(4) Uani ? ? 1.00000 ? ? C242 .2142(3) .3628(3) .3304(6) .059(5) Uani ? ? 1.00000 ? ? C243 .1702(3) .3758(4) .2324(7) .074(6) Uani ? ? 1.00000 ? ? C244 .1415(3) .3182(4) .2104(6) .077(6) Uani ? ? 1.00000 ? ? C245 .1567(3) .2445(5) .2856(7) .085(7) Uani ? ? 1.00000 ? ? C246 .2000(3) .2314(4) .3829(6) .066(5) Uani ? ? 1.00000 ? ? C25 .2661(2) .2191(3) .6560(5) .045(4) Uani ? ? 1.00000 ? ? C26 .3112(2) .2121(3) .7455(5) .039(3) Uani ? ? 1.00000 ? ? C261 .3067(3) .1475(3) .8757(6) .051(4) Uani ? ? 1.00000 ? ? O261 .3459(2) .1023(2) .9170(5) .076(4) Uani ? ? 1.00000 ? ? O262 .25139(19) .1447(3) .9462(4) .072(3) Uani ? ? 1.00000 ? ? C262 .2434(4) .0817(4) 1.0723(7) .092(7) Uani ? ? 1.00000 ? ? C201 .3466(2) .4132(3) .7266(5) .043(4) Uani ? ? 1.00000 ? ? C2011 .3165(3) .4758(3) .6188(6) .060(5) Uani ? ? 1.00000 ? ? C202 .4088(2) .4020(3) .7427(5) .044(4) Uani ? ? 1.00000 ? ? C2021 .4555(3) .4529(3) .6581(6) .060(5) Uani ? ? 1.00000 ? ? C203 .4171(3) .3426(3) .8709(5) .049(4) Uani ? ? 1.00000 ? ? C2031 .4747(3) .3211(4) .9389(7) .076(6) Uani ? ? 1.00000 ? ? C204 .3603(3) .3162(3) .9294(5) .053(4) Uani ? ? 1.00000 ? ? C2041 .3480(4) .2624(3) 1.0768(6) .075(5) Uani ? ? 1.00000 ? ? C205 .3159(2) .3607(3) .8410(5) .047(4) Uani ? ? 1.00000 ? ? C2051 .2497(3) .3581(4) .8719(8) .079(6) Uani ? ? 1.00000 ? ? H1112 1.05302 .14956 .60389 .08600 Uiso ? ? 1.00000 ? ? H1113 1.08896 .05464 .48191 .12200 Uiso ? ? 1.00000 ? ? H1114 1.03828 .03235 .28943 .11500 Uiso ? ? 1.00000 ? ? H1115 .95052 .10422 .22731 .09700 Uiso ? ? 1.00000 ? ? H1116 .91225 .19831 .35125 .07600 Uiso ? ? 1.00000 ? ? H1122 .93205 .41385 .58323 .08100 Uiso ? ? 1.00000 ? ? H1123 .93545 .53148 .41121 .10800 Uiso ? ? 1.00000 ? ? H1124 .96704 .53154 .16211 .11700 Uiso ? ? 1.00000 ? ? H1125 .99008 .42074 .08940 .11500 Uiso ? ? 1.00000 ? ? H1126 .98748 .30222 .25695 .08300 Uiso ? ? 1.00000 ? ? H1132 .96832 .21666 .89228 .06300 Uiso ? ? 1.00000 ? ? H1133 1.04798 .22221 1.02961 .07900 Uiso ? ? 1.00000 ? ? H1134 1.13696 .27130 .91945 .07900 Uiso ? ? 1.00000 ? ? H1135 1.14626 .32348 .66024 .08100 Uiso ? ? 1.00000 ? ? H1136 1.06676 .31946 .52027 .06200 Uiso ? ? 1.00000 ? ? H11 .84382 .38759 .36757 .05000 Uiso ? ? 1.00000 ? ? H112a .75297 .48924 -.02546 .09700 Uiso ? ? 1.00000 ? ? H112b .73990 .40447 .00169 .09700 Uiso ? ? 1.00000 ? ? H112c .70283 .45658 .09217 .09700 Uiso ? ? 1.00000 ? ? H142 .70905 .19036 .39454 .06500 Uiso ? ? 1.00000 ? ? H143 .65829 .13429 .24559 .07700 Uiso ? ? 1.00000 ? ? H144 .69245 .01650 .19857 .08200 Uiso ? ? 1.00000 ? ? H145 .77642 -.04717 .29976 .09400 Uiso ? ? 1.00000 ? ? H146 .82786 .00826 .44937 .09500 Uiso ? ? 1.00000 ? ? H15 .83719 .03708 .68383 .06100 Uiso ? ? 1.00000 ? ? H162a .91237 -.00189 1.12151 .10900 Uiso ? ? 1.00000 ? ? H162b .94864 -.03872 1.00272 .10900 Uiso ? ? 1.00000 ? ? H162c .88764 -.06952 1.07496 .10900 Uiso ? ? 1.00000 ? ? H1011a .68979 .26962 .68987 .11900 Uiso ? ? 1.00000 ? ? H1011b .71956 .33274 .57048 .11900 Uiso ? ? 1.00000 ? ? H1011c .68154 .35446 .70491 .11900 Uiso ? ? 1.00000 ? ? H1021a .83014 .46612 .68576 .10700 Uiso ? ? 1.00000 ? ? H1021b .80548 .43960 .55906 .10700 Uiso ? ? 1.00000 ? ? H1021c .75706 .45913 .69349 .10700 Uiso ? ? 1.00000 ? ? H1031a .91276 .39930 .81688 .11600 Uiso ? ? 1.00000 ? ? H1031b .87485 .39948 .96488 .11600 Uiso ? ? 1.00000 ? ? H1031c .92224 .33344 .95268 .11600 Uiso ? ? 1.00000 ? ? H1041a .83509 .21851 1.14967 .11600 Uiso ? ? 1.00000 ? ? H1041b .84213 .15024 1.07421 .11600 Uiso ? ? 1.00000 ? ? H1041c .89537 .20219 1.06173 .11600 Uiso ? ? 1.00000 ? ? H1051a .71557 .17077 .83281 .12400 Uiso ? ? 1.00000 ? ? H1051b .71596 .17463 .99627 .12400 Uiso ? ? 1.00000 ? ? H1051c .76510 .12366 .92884 .12400 Uiso ? ? 1.00000 ? ? H2112 .46790 .04002 .69530 .06000 Uiso ? ? 1.00000 ? ? H2113 .43747 -.05145 .58468 .08100 Uiso ? ? 1.00000 ? ? H2114 .37174 -.01845 .40012 .08000 Uiso ? ? 1.00000 ? ? H2115 .34123 .10864 .31267 .07900 Uiso ? ? 1.00000 ? ? H2116 .37098 .20284 .41953 .06600 Uiso ? ? 1.00000 ? ? H2122 .53458 .31279 .62034 .07400 Uiso ? ? 1.00000 ? ? H2123 .61310 .36057 .45015 .08400 Uiso ? ? 1.00000 ? ? H2124 .62936 .32508 .22372 .09400 Uiso ? ? 1.00000 ? ? H2125 .56738 .24131 .16746 .08400 Uiso ? ? 1.00000 ? ? H2126 .49037 .18984 .33952 .06700 Uiso ? ? 1.00000 ? ? H2132 .42980 .15229 .95957 .07100 Uiso ? ? 1.00000 ? ? H2133 .49016 .08300 1.13853 .08100 Uiso ? ? 1.00000 ? ? H2134 .58777 .04613 1.08373 .08800 Uiso ? ? 1.00000 ? ? H2135 .63116 .07749 .83789 .08500 Uiso ? ? 1.00000 ? ? H2136 .57199 .14559 .65126 .07500 Uiso ? ? 1.00000 ? ? H21 .45123 .38621 .38044 .04900 Uiso ? ? 1.00000 ? ? H212a .38704 .56311 .03894 .09400 Uiso ? ? 1.00000 ? ? H212b .39957 .49870 -.04620 .09400 Uiso ? ? 1.00000 ? ? H212c .44990 .55029 -.03972 .09400 Uiso ? ? 1.00000 ? ? H242 .23520 .40603 .34384 .07100 Uiso ? ? 1.00000 ? ? H243 .15893 .42641 .18134 .09200 Uiso ? ? 1.00000 ? ? H244 .11118 .32955 .14255 .09400 Uiso ? ? 1.00000 ? ? H245 .13731 .20408 .26494 .11300 Uiso ? ? 1.00000 ? ? H246 .21188 .18054 .43418 .08900 Uiso ? ? 1.00000 ? ? H25 .23238 .18761 .67947 .05800 Uiso ? ? 1.00000 ? ? H262a .27229 .08236 1.14017 .13200 Uiso ? ? 1.00000 ? ? H262b .20438 .08786 1.12225 .13200 Uiso ? ? 1.00000 ? ? H262c .24835 .03386 1.04494 .13200 Uiso ? ? 1.00000 ? ? H2011a .32010 .52442 .63886 .09200 Uiso ? ? 1.00000 ? ? H2011b .27545 .46895 .61606 .09200 Uiso ? ? 1.00000 ? ? H2011c .33593 .47801 .52119 .09200 Uiso ? ? 1.00000 ? ? H2021a .45223 .45796 .55628 .09000 Uiso ? ? 1.00000 ? ? H2021b .49361 .42812 .68222 .09000 Uiso ? ? 1.00000 ? ? H2021c .45152 .50071 .68626 .09000 Uiso ? ? 1.00000 ? ? H2031a .49256 .27363 .91955 .12700 Uiso ? ? 1.00000 ? ? H2031b .46885 .31492 1.04398 .12700 Uiso ? ? 1.00000 ? ? H2031c .50201 .35875 .90268 .12700 Uiso ? ? 1.00000 ? ? H2041a .35331 .28729 1.15304 .11500 Uiso ? ? 1.00000 ? ? H2041b .37481 .21914 1.08229 .11500 Uiso ? ? 1.00000 ? ? H2041c .30675 .24841 1.08946 .11500 Uiso ? ? 1.00000 ? ? H2051a .23196 .40515 .81452 .11700 Uiso ? ? 1.00000 ? ? H2051b .23983 .35846 .97306 .11700 Uiso ? ? 1.00000 ? ? H2051c .23481 .31687 .84278 .11700 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 .0379(2) .0444(2) .02077(18) .00093(16) -.01001(15) -.00140(14) Ru2 .0409(2) .0369(2) .01972(18) -.00566(15) -.00742(14) -.00121(14) P1 .0402(7) .0481(7) .0252(6) -.0037(5) -.0092(5) -.0056(5) C1111 .047(3) .050(3) .032(3) -.001(2) -.005(2) -.007(2) C1112 .068(4) .070(4) .072(4) .014(3) -.027(3) -.022(3) C1113 .088(6) .093(6) .120(7) .045(4) -.028(5) -.046(5) C1114 .114(6) .091(5) .083(5) .023(5) -.022(5) -.054(4) C1115 .092(5) .082(4) .054(4) .012(4) -.023(3) -.036(3) C1116 .063(4) .070(4) .040(3) .005(3) -.016(3) -.023(3) C1121 .044(3) .060(3) .030(2) -.007(2) -.010(2) .001(2) C1122 .080(4) .058(4) .049(3) -.011(3) -.014(3) .000(3) C1123 .103(6) .056(4) .097(6) -.019(4) -.031(5) .004(4) C1124 .137(7) .086(5) .064(5) -.041(5) -.023(5) .029(4) C1125 .135(7) .103(6) .043(4) -.026(5) -.007(4) .015(4) C1126 .079(4) .082(4) .038(3) -.011(3) .003(3) .000(3) C1131 .044(3) .051(3) .033(3) .001(2) -.011(2) -.009(2) C1132 .052(3) .069(4) .029(3) -.010(3) -.007(2) -.005(2) C1133 .061(4) .101(5) .033(3) -.014(3) -.016(3) -.011(3) C1134 .056(4) .106(5) .044(3) -.011(3) -.019(3) -.023(3) C1135 .047(3) .091(4) .055(4) -.017(3) -.007(3) -.020(3) C1136 .048(3) .073(4) .034(3) -.012(3) -.006(2) -.011(2) C11 .046(3) .048(3) .023(2) -.004(2) -.013(2) -.0010(19) C111 .046(3) .051(3) .024(2) .001(2) -.010(2) -.002(2) O111 .079(3) .077(3) .054(2) -.024(2) -.034(2) .006(2) O112 .066(2) .054(2) .0322(18) -.0030(18) -.0219(17) .0074(15) C112 .083(4) .081(4) .034(3) .016(3) -.030(3) .005(3) C12 .036(3) .056(3) .025(2) .003(2) -.0094(19) -.007(2) C13 .037(3) .052(3) .028(2) -.003(2) -.012(2) .002(2) C14 .049(3) .051(3) .036(3) -.006(2) -.012(2) -.002(2) C141 .055(3) .053(3) .035(3) -.012(2) -.012(2) -.002(2) C142 .056(3) .058(3) .037(3) -.014(3) -.011(2) -.004(2) C143 .061(4) .074(4) .048(3) -.018(3) -.021(3) -.007(3) C144 .080(4) .077(4) .047(3) -.026(3) -.019(3) -.014(3) C145 .101(5) .067(4) .067(4) -.005(4) -.019(4) -.029(3) C146 .078(5) .069(4) .079(5) .006(3) -.031(4) -.023(3) C15 .055(3) .045(3) .042(3) -.006(2) -.016(2) .001(2) C16 .042(3) .053(3) .027(2) -.001(2) -.006(2) .002(2) C161 .051(3) .045(3) .036(3) -.000(2) -.013(2) -.003(2) O161 .066(3) .067(3) .084(3) -.012(2) -.042(2) .015(2) O162 .064(2) .058(2) .047(2) -.0058(19) -.0226(19) .0161(17) C162 .098(5) .066(4) .058(4) .002(4) -.036(4) .016(3) C101 .042(3) .082(4) .040(3) .012(3) -.009(2) -.011(3) C1011 .046(4) .136(6) .054(4) .019(4) -.013(3) -.016(4) C102 .059(3) .059(3) .034(3) .019(3) -.009(2) -.012(2) C1021 .101(5) .062(4) .052(4) .025(4) -.016(4) -.009(3) C103 .060(3) .068(4) .030(3) .013(3) -.016(2) -.023(2) C1031 .079(5) .095(5) .061(4) .006(4) -.017(3) -.042(4) C104 .053(3) .078(4) .022(2) .017(3) -.009(2) -.011(2) C1041 .090(5) .097(5) .028(3) .029(4) -.014(3) .000(3) C105 .047(3) .078(4) .031(3) .001(3) .003(2) -.002(2) C1051 .074(5) .111(6) .072(5) -.018(4) .015(4) .008(4) P2 .0445(7) .0431(7) .0280(6) -.0003(5) -.0111(5) -.0016(5) C2111 .046(3) .046(3) .030(2) -.000(2) -.006(2) -.007(2) C2112 .054(3) .051(3) .044(3) -.005(2) -.005(2) -.000(2) C2113 .074(4) .045(3) .077(4) -.008(3) -.009(3) -.007(3) C2114 .077(4) .062(4) .061(4) -.017(3) .001(3) -.027(3) C2115 .077(4) .075(4) .046(3) -.005(3) -.017(3) -.021(3) C2116 .067(4) .051(3) .041(3) .006(3) -.013(3) -.013(2) C2121 .041(3) .052(3) .039(3) .001(2) -.009(2) .003(2) C2122 .056(4) .056(3) .066(4) -.005(3) -.011(3) .000(3) C2123 .054(4) .071(4) .095(5) -.012(3) -.024(4) .015(4) C2124 .052(4) .118(6) .066(4) -.002(4) -.007(3) .037(4) C2125 .058(4) .113(6) .046(3) .009(4) -.001(3) .004(3) C2126 .054(3) .071(4) .038(3) .002(3) -.004(2) .002(3) C2131 .052(3) .048(3) .038(3) .003(2) -.019(2) -.005(2) C2132 .067(4) .066(4) .035(3) .002(3) -.015(3) .001(2) C2133 .085(5) .074(4) .040(3) -.001(3) -.024(3) .007(3) C2134 .084(5) .073(4) .053(4) -.003(3) -.040(3) .003(3) C2135 .059(4) .083(5) .071(4) .016(3) -.031(3) -.010(3) C2136 .059(4) .076(4) .045(3) .010(3) -.021(3) -.004(3) C21 .040(3) .048(3) .027(2) -.002(2) -.010(2) .000(2) C211 .046(3) .053(3) .026(2) -.006(2) -.006(2) -.002(2) O211 .051(2) .101(3) .045(2) -.015(2) -.0174(18) .019(2) O212 .053(2) .078(3) .0315(19) -.015(2) -.0128(16) .0163(17) C212 .077(4) .085(4) .034(3) -.014(3) -.009(3) .026(3) C22 .045(3) .038(2) .022(2) .001(2) -.0084(19) -.0018(17) C23 .044(3) .042(3) .027(2) .002(2) -.014(2) -.0031(19) C24 .045(3) .044(3) .031(2) -.006(2) -.009(2) -.006(2) C241 .044(3) .065(3) .029(2) -.011(2) -.003(2) -.015(2) C242 .061(4) .073(4) .046(3) -.006(3) -.022(3) -.009(3) C243 .073(4) .100(5) .047(3) -.003(4) -.027(3) -.005(3) C244 .062(4) .134(6) .041(3) -.015(4) -.016(3) -.022(4) C245 .083(5) .131(6) .060(4) -.046(5) -.019(4) -.036(4) C246 .073(4) .080(4) .050(3) -.026(3) -.017(3) -.014(3) C25 .049(3) .053(3) .032(3) -.014(2) -.007(2) -.004(2) C26 .050(3) .040(3) .026(2) -.009(2) -.003(2) -.0018(18) C261 .067(4) .048(3) .037(3) -.014(3) -.014(3) -.002(2) O261 .079(3) .064(3) .072(3) -.007(2) -.015(2) .017(2) O262 .071(3) .087(3) .045(2) -.025(2) .003(2) .018(2) C262 .114(6) .103(6) .049(4) -.056(5) .003(4) .018(4) C201 .053(3) .044(3) .033(3) -.001(2) -.006(2) -.012(2) C2011 .081(4) .052(3) .046(3) .015(3) -.020(3) -.009(3) C202 .059(3) .046(3) .027(2) -.013(2) -.007(2) -.003(2) C2021 .072(4) .056(3) .054(3) -.026(3) .002(3) -.012(3) C203 .068(4) .047(3) .037(3) -.004(3) -.022(2) -.012(2) C2031 .100(5) .074(4) .065(4) -.007(4) -.053(4) -.017(3) C204 .089(4) .051(3) .021(2) -.019(3) -.005(2) -.009(2) C2041 .133(6) .063(4) .027(3) -.023(4) .007(3) -.006(3) C205 .060(3) .050(3) .035(3) -.008(2) .003(2) -.018(2) C2051 .070(4) .087(5) .086(5) -.015(4) .028(4) -.047(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 Ru2 P2 . . 2.3376(14) ? Ru2 C22 . . 2.098(4) ? Ru2 C23 . . 2.084(5) ? Ru2 C26 . . 2.085(5) ? Ru2 C201 . . 2.235(5) ? Ru2 C202 . . 2.316(5) ? Ru2 C203 . . 2.372(6) ? Ru2 C204 . . 2.296(5) ? Ru2 C205 . . 2.231(5) ? P2 C2111 . . 1.819(6) ? P2 C2121 . . 1.841(5) ? P2 C2131 . . 1.849(5) ? C2111 C2112 . . 1.376(7) ? C2111 C2116 . . 1.400(7) ? C2112 C2113 . . 1.385(9) ? C2112 H2112 . . .979(6) ? C2113 C2114 . . 1.364(9) ? C2113 H2113 . . .965(5) ? C2114 C2115 . . 1.371(8) ? C2114 H2114 . . .967(7) ? C2115 C2116 . . 1.384(9) ? C2115 H2115 . . .966(6) ? C2116 H2116 . . .970(5) ? C2121 C2122 . . 1.387(9) ? C2121 C2126 . . 1.380(8) ? C2122 C2123 . . 1.388(8) ? C2122 H2122 . . .976(7) ? C2123 C2124 . . 1.366(11) ? C2123 H2123 . . .962(7) ? C2124 C2125 . . 1.363(11) ? C2124 H2124 . . .964(6) ? C2125 C2126 . . 1.393(8) ? C2125 H2125 . . .966(7) ? C2126 H2126 . . .980(6) ? C2131 C2132 . . 1.403(7) ? C2131 C2136 . . 1.372(8) ? C2132 C2133 . . 1.378(8) ? C2132 H2132 . . .973(6) ? C2133 C2134 . . 1.340(9) ? C2133 H2133 . . .949(6) ? C2134 C2135 . . 1.378(9) ? C2134 H2134 . . .974(6) ? C2135 C2136 . . 1.407(8) ? C2135 H2135 . . .979(6) ? C2136 H2136 . . .980(5) ? C21 C211 . . 1.465(6) ? C21 C22 . . 1.332(6) ? C21 H21 . . .968(5) ? C211 O211 . . 1.200(6) ? C211 O212 . . 1.356(6) ? O212 C212 . . 1.439(6) ? C212 H212a . . .955(7) ? C212 H212b . . .954(7) ? C212 H212c . . .955(6) ? C22 C23 . . 1.343(7) ? C23 C24 . . 1.337(7) ? C24 C241 . . 1.487(7) ? C24 C25 . . 1.456(6) ? C241 C242 . . 1.371(7) ? C241 C246 . . 1.388(9) ? C242 C243 . . 1.393(9) ? C242 H242 . . .991(7) ? C243 C244 . . 1.345(11) ? C243 H243 . . .958(6) ? C244 C245 . . 1.392(10) ? C244 H244 . . .960(6) ? C245 C246 . . 1.375(10) ? C245 H245 . . .954(9) ? C246 H246 . . .966(6) ? C25 C26 . . 1.366(7) ? C25 H25 . . .970(5) ? C26 C261 . . 1.486(6) ? C261 O261 . . 1.183(7) ? C261 O262 . . 1.347(7) ? O262 C262 . . 1.451(7) ? C262 H262a . . .961(8) ? C262 H262b . . .962(8) ? C262 H262c . . .955(8) ? C201 C2011 . . 1.499(7) ? C201 C202 . . 1.419(8) ? C201 C205 . . 1.425(6) ? C2011 H2011a . . .955(6) ? C2011 H2011b . . .950(7) ? C2011 H2011c . . .966(6) ? C202 C2021 . . 1.502(8) ? C202 C203 . . 1.433(6) ? C2021 H2021a . . .948(6) ? C2021 H2021b . . .959(6) ? C2021 H2021c . . .957(6) ? C203 C2031 . . 1.488(9) ? C203 C204 . . 1.420(8) ? C2031 H2031a . . .965(7) ? C2031 H2031b . . .962(7) ? C2031 H2031c . . .944(7) ? C204 C2041 . . 1.512(7) ? C204 C205 . . 1.436(7) ? C2041 H2041a . . .953(7) ? C2041 H2041b . . .941(7) ? C2041 H2041c . . .975(8) ? C205 C2051 . . 1.494(9) ? C2051 H2051a . . .975(7) ? C2051 H2051b . . .952(7) ? C2051 H2051c . . .952(8) ? Ru1 P1 '2 666' '2 666' 2.3354(14) ? Ru1 C12 '2 666' '2 666' 2.104(4) ? Ru1 C13 '2 666' '2 666' 2.066(5) ? Ru1 C16 '2 666' '2 666' 2.082(5) ? Ru1 C101 '2 666' '2 666' 2.231(5) ? Ru1 C102 '2 666' '2 666' 2.304(6) ? Ru1 C103 '2 666' '2 666' 2.360(6) ? Ru1 C104 '2 666' '2 666' 2.298(5) ? Ru1 C105 '2 666' '2 666' 2.217(5) ? P1 C1111 '2 666' '2 666' 1.830(5) ? P1 C1121 '2 666' '2 666' 1.848(5) ? P1 C1131 '2 666' '2 666' 1.826(6) ? C1111 C1112 '2 666' '2 666' 1.365(8) ? C1111 C1116 '2 666' '2 666' 1.397(8) ? C1112 C1113 '2 666' '2 666' 1.382(11) ? C1112 H1112 '2 666' '2 666' .969(7) ? C1113 C1114 '2 666' '2 666' 1.375(13) ? C1113 H1113 '2 666' '2 666' .980(8) ? C1114 C1115 '2 666' '2 666' 1.352(10) ? C1114 H1114 '2 666' '2 666' .964(8) ? C1115 C1116 '2 666' '2 666' 1.360(9) ? C1115 H1115 '2 666' '2 666' .976(7) ? C1116 H1116 '2 666' '2 666' .984(6) ? C1121 C1122 '2 666' '2 666' 1.385(8) ? C1121 C1126 '2 666' '2 666' 1.381(7) ? C1122 C1123 '2 666' '2 666' 1.388(8) ? C1122 H1122 '2 666' '2 666' .968(6) ? C1123 C1124 '2 666' '2 666' 1.394(11) ? C1123 H1123 '2 666' '2 666' .980(7) ? C1124 C1125 '2 666' '2 666' 1.327(12) ? C1124 H1124 '2 666' '2 666' .955(7) ? C1125 C1126 '2 666' '2 666' 1.388(9) ? C1125 H1125 '2 666' '2 666' .959(7) ? C1126 H1126 '2 666' '2 666' .978(7) ? C1131 C1132 '2 666' '2 666' 1.396(6) ? C1131 C1136 '2 666' '2 666' 1.400(7) ? C1132 C1133 '2 666' '2 666' 1.379(9) ? C1132 H1132 '2 666' '2 666' .974(5) ? C1133 C1134 '2 666' '2 666' 1.351(8) ? C1133 H1133 '2 666' '2 666' .968(5) ? C1134 C1135 '2 666' '2 666' 1.400(8) ? C1134 H1134 '2 666' '2 666' .975(6) ? C1135 C1136 '2 666' '2 666' 1.381(8) ? C1135 H1135 '2 666' '2 666' .980(6) ? C1136 H1136 '2 666' '2 666' .968(5) ? C11 C111 '2 666' '2 666' 1.452(7) ? C11 C12 '2 666' '2 666' 1.337(6) ? C11 H11 '2 666' '2 666' .971(5) ? C111 O111 '2 666' '2 666' 1.197(7) ? C111 O112 '2 666' '2 666' 1.355(5) ? O112 C112 '2 666' '2 666' 1.438(7) ? C112 H112a '2 666' '2 666' .935(6) ? C112 H112b '2 666' '2 666' .962(7) ? C112 H112c '2 666' '2 666' .972(6) ? C12 C13 '2 666' '2 666' 1.342(7) ? C13 C14 '2 666' '2 666' 1.348(7) ? C14 C141 '2 666' '2 666' 1.472(8) ? C14 C15 '2 666' '2 666' 1.453(7) ? C141 C142 '2 666' '2 666' 1.391(7) ? C141 C146 '2 666' '2 666' 1.388(9) ? C142 C143 '2 666' '2 666' 1.386(9) ? C142 H142 '2 666' '2 666' .967(6) ? C143 C144 '2 666' '2 666' 1.358(9) ? C143 H143 '2 666' '2 666' .954(6) ? C144 C145 '2 666' '2 666' 1.348(10) ? C144 H144 '2 666' '2 666' .968(7) ? C145 C146 '2 666' '2 666' 1.392(11) ? C145 H145 '2 666' '2 666' .976(7) ? C146 H146 '2 666' '2 666' .945(7) ? C15 C16 '2 666' '2 666' 1.348(8) ? C15 H15 '2 666' '2 666' .963(5) ? C16 C161 '2 666' '2 666' 1.487(7) ? C161 O161 '2 666' '2 666' 1.193(7) ? C161 O162 '2 666' '2 666' 1.337(6) ? O162 C162 '2 666' '2 666' 1.462(7) ? C162 H162a '2 666' '2 666' .952(7) ? C162 H162b '2 666' '2 666' .968(7) ? C162 H162c '2 666' '2 666' .948(7) ? C101 C1011 '2 666' '2 666' 1.495(9) ? C101 C102 '2 666' '2 666' 1.392(9) ? C101 C105 '2 666' '2 666' 1.437(7) ? C1011 H1011a '2 666' '2 666' .946(8) ? C1011 H1011b '2 666' '2 666' .967(6) ? C1011 H1011c '2 666' '2 666' .962(7) ? C102 C1021 '2 666' '2 666' 1.503(8) ? C102 C103 '2 666' '2 666' 1.430(7) ? C1021 H1021a '2 666' '2 666' .953(8) ? C1021 H1021b '2 666' '2 666' .945(6) ? C1021 H1021c '2 666' '2 666' 1.075(7) ? C103 C1031 '2 666' '2 666' 1.497(10) ? C103 C104 '2 666' '2 666' 1.433(8) ? C1031 H1031a '2 666' '2 666' .972(6) ? C1031 H1031b '2 666' '2 666' .952(7) ? C1031 H1031c '2 666' '2 666' .953(7) ? C104 C1041 '2 666' '2 666' 1.506(7) ? C104 C105 '2 666' '2 666' 1.430(8) ? C1041 H1041a '2 666' '2 666' .940(6) ? C1041 H1041b '2 666' '2 666' .980(7) ? C1041 H1041c '2 666' '2 666' .958(7) ? C105 C1051 '2 666' '2 666' 1.496(10) ? C1051 H1051a '2 666' '2 666' .957(8) ? C1051 H1051b '2 666' '2 666' .940(7) ? C1051 H1051c '2 666' '2 666' .962(8) ? 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 P2 Ru2 C22 . . . 89.16(13) ? P2 Ru2 C23 . . . 103.74(14) ? P2 Ru2 C26 . . . 89.64(13) ? P2 Ru2 C201 . . . 148.54(14) ? P2 Ru2 C202 . . . 113.32(13) ? P2 Ru2 C203 . . . 100.33(14) ? P2 Ru2 C204 . . . 118.13(14) ? P2 Ru2 C205 . . . 154.98(13) ? C22 Ru2 C23 . . . 37.46(18) ? C22 Ru2 C26 . . . 108.61(19) ? C22 Ru2 C201 . . . 84.93(18) ? C22 Ru2 C202 . . . 91.40(17) ? C22 Ru2 C203 . . . 125.42(18) ? C22 Ru2 C204 . . . 145.84(18) ? C22 Ru2 C205 . . . 114.66(17) ? C23 Ru2 C26 . . . 74.35(18) ? C23 Ru2 C201 . . . 90.06(19) ? C23 Ru2 C202 . . . 115.47(17) ? C23 Ru2 C203 . . . 149.26(18) ? C23 Ru2 C204 . . . 136.2(2) ? C23 Ru2 C205 . . . 100.16(19) ? C26 Ru2 C201 . . . 121.52(18) ? C26 Ru2 C202 . . . 150.06(18) ? C26 Ru2 C203 . . . 124.90(17) ? C26 Ru2 C204 . . . 92.7(2) ? C26 Ru2 C205 . . . 89.7(2) ? C201 Ru2 C202 . . . 36.29(19) ? C201 Ru2 C203 . . . 59.82(18) ? C201 Ru2 C204 . . . 61.01(17) ? C201 Ru2 C205 . . . 37.22(17) ? C202 Ru2 C203 . . . 35.58(15) ? C202 Ru2 C204 . . . 60.10(18) ? C202 Ru2 C205 . . . 61.23(19) ? C203 Ru2 C204 . . . 35.4(2) ? C203 Ru2 C205 . . . 60.3(2) ? C204 Ru2 C205 . . . 36.9(2) ? Ru2 P2 C2111 . . . 115.58(17) ? Ru2 P2 C2121 . . . 113.78(17) ? Ru2 P2 C2131 . . . 119.42(17) ? C2111 P2 C2121 . . . 102.0(2) ? C2111 P2 C2131 . . . 103.9(2) ? C2121 P2 C2131 . . . 99.7(2) ? P2 C2111 C2112 . . . 123.3(4) ? P2 C2111 C2116 . . . 118.2(4) ? C2112 C2111 C2116 . . . 118.4(5) ? C2111 C2112 C2113 . . . 120.4(5) ? C2111 C2112 H2112 . . . 120.0(6) ? C2113 C2112 H2112 . . . 119.5(5) ? C2112 C2113 C2114 . . . 120.9(5) ? C2112 C2113 H2113 . . . 119.1(6) ? C2114 C2113 H2113 . . . 119.9(7) ? C2113 C2114 C2115 . . . 119.6(6) ? C2113 C2114 H2114 . . . 120.5(6) ? C2115 C2114 H2114 . . . 120.0(6) ? C2114 C2115 C2116 . . . 120.4(6) ? C2114 C2115 H2115 . . . 119.5(7) ? C2116 C2115 H2115 . . . 120.1(6) ? C2111 C2116 C2115 . . . 120.2(5) ? C2111 C2116 H2116 . . . 120.0(6) ? C2115 C2116 H2116 . . . 119.7(6) ? P2 C2121 C2122 . . . 118.2(4) ? P2 C2121 C2126 . . . 123.8(4) ? C2122 C2121 C2126 . . . 118.0(5) ? C2121 C2122 C2123 . . . 121.1(6) ? C2121 C2122 H2122 . . . 119.6(5) ? C2123 C2122 H2122 . . . 119.3(6) ? C2122 C2123 C2124 . . . 119.6(7) ? C2122 C2123 H2123 . . . 119.6(7) ? C2124 C2123 H2123 . . . 120.8(6) ? C2123 C2124 C2125 . . . 120.6(6) ? C2123 C2124 H2124 . . . 120.0(8) ? C2125 C2124 H2124 . . . 119.4(7) ? C2124 C2125 C2126 . . . 119.9(6) ? C2124 C2125 H2125 . . . 121.3(6) ? C2126 C2125 H2125 . . . 118.8(7) ? C2121 C2126 C2125 . . . 120.8(6) ? C2121 C2126 H2126 . . . 119.4(5) ? C2125 C2126 H2126 . . . 119.8(6) ? P2 C2131 C2132 . . . 119.4(4) ? P2 C2131 C2136 . . . 121.9(4) ? C2132 C2131 C2136 . . . 118.6(5) ? C2131 C2132 C2133 . . . 119.4(5) ? C2131 C2132 H2132 . . . 120.9(5) ? C2133 C2132 H2132 . . . 119.6(5) ? C2132 C2133 C2134 . . . 121.7(5) ? C2132 C2133 H2133 . . . 120.1(6) ? C2134 C2133 H2133 . . . 118.3(6) ? C2133 C2134 C2135 . . . 120.8(6) ? C2133 C2134 H2134 . . . 120.5(6) ? C2135 C2134 H2134 . . . 118.7(6) ? C2134 C2135 C2136 . . . 118.5(6) ? C2134 C2135 H2135 . . . 122.3(6) ? C2136 C2135 H2135 . . . 119.2(6) ? C2131 C2136 C2135 . . . 121.0(5) ? C2131 C2136 H2136 . . . 120.0(5) ? C2135 C2136 H2136 . . . 119.0(6) ? C211 C21 C22 . . . 122.3(4) ? C211 C21 H21 . . . 119.0(4) ? C22 C21 H21 . . . 118.7(4) ? C21 C211 O211 . . . 127.6(4) ? C21 C211 O212 . . . 110.0(4) ? O211 C211 O212 . . . 122.4(4) ? C211 O212 C212 . . . 115.7(4) ? O212 C212 H212a . . . 109.3(5) ? O212 C212 H212b . . . 109.5(6) ? O212 C212 H212c . . . 111.8(6) ? H212a C212 H212b . . . 108.7(6) ? H212a C212 H212c . . . 108.6(7) ? H212b C212 H212c . . . 108.8(6) ? Ru2 C22 C21 . . . 138.1(4) ? Ru2 C22 C23 . . . 70.7(2) ? C21 C22 C23 . . . 150.9(5) ? Ru2 C23 C22 . . . 71.9(3) ? Ru2 C23 C24 . . . 120.8(3) ? C22 C23 C24 . . . 160.6(5) ? C23 C24 C241 . . . 126.8(4) ? C23 C24 C25 . . . 111.5(4) ? C241 C24 C25 . . . 121.7(4) ? C24 C241 C242 . . . 120.4(5) ? C24 C241 C246 . . . 121.4(4) ? C242 C241 C246 . . . 118.1(5) ? C241 C242 C243 . . . 120.7(6) ? C241 C242 H242 . . . 119.8(6) ? C243 C242 H242 . . . 119.6(6) ? C242 C243 C244 . . . 120.9(6) ? C242 C243 H243 . . . 120.4(7) ? C244 C243 H243 . . . 118.7(7) ? C243 C244 C245 . . . 119.3(6) ? C243 C244 H244 . . . 118.4(7) ? C245 C244 H244 . . . 122.3(8) ? C244 C245 C246 . . . 119.9(7) ? C244 C245 H245 . . . 118.1(7) ? C246 C245 H245 . . . 121.9(7) ? C241 C246 C245 . . . 121.0(6) ? C241 C246 H246 . . . 117.9(6) ? C245 C246 H246 . . . 121.2(7) ? C24 C25 C26 . . . 114.8(5) ? C24 C25 H25 . . . 122.2(5) ? C26 C25 H25 . . . 123.1(4) ? Ru2 C26 C25 . . . 117.5(3) ? Ru2 C26 C261 . . . 128.4(4) ? C25 C26 C261 . . . 113.9(5) ? C26 C261 O261 . . . 125.9(5) ? C26 C261 O262 . . . 112.5(4) ? O261 C261 O262 . . . 121.6(4) ? C261 O262 C262 . . . 115.4(5) ? O262 C262 H262a . . . 109.2(7) ? O262 C262 H262b . . . 109.4(6) ? O262 C262 H262c . . . 112.1(6) ? H262a C262 H262b . . . 107.5(7) ? H262a C262 H262c . . . 108.4(7) ? H262b C262 H262c . . . 110.0(8) ? Ru2 C201 C2011 . . . 125.5(4) ? Ru2 C201 C202 . . . 75.0(3) ? Ru2 C201 C205 . . . 71.3(3) ? C2011 C201 C202 . . . 126.0(4) ? C2011 C201 C205 . . . 124.5(5) ? C202 C201 C205 . . . 109.1(4) ? C201 C2011 H2011a . . . 111.8(6) ? C201 C2011 H2011b . . . 112.6(5) ? C201 C2011 H2011c . . . 109.6(5) ? H2011a C2011 H2011b . . . 109.0(6) ? H2011a C2011 H2011c . . . 105.7(5) ? H2011b C2011 H2011c . . . 107.8(6) ? Ru2 C202 C201 . . . 68.7(3) ? Ru2 C202 C2021 . . . 130.9(4) ? Ru2 C202 C203 . . . 74.4(3) ? C201 C202 C2021 . . . 125.5(4) ? C201 C202 C203 . . . 107.5(4) ? C2021 C202 C203 . . . 126.1(5) ? C202 C2021 H2021a . . . 108.3(6) ? C202 C2021 H2021b . . . 107.1(5) ? C202 C2021 H2021c . . . 110.8(5) ? H2021a C2021 H2021b . . . 108.9(6) ? H2021a C2021 H2021c . . . 112.8(5) ? H2021b C2021 H2021c . . . 108.8(7) ? Ru2 C203 C202 . . . 70.1(3) ? Ru2 C203 C2031 . . . 132.2(4) ? Ru2 C203 C204 . . . 69.4(3) ? C202 C203 C2031 . . . 124.5(5) ? C202 C203 C204 . . . 108.1(5) ? C2031 C203 C204 . . . 127.0(4) ? C203 C2031 H2031a . . . 111.3(7) ? C203 C2031 H2031b . . . 111.1(6) ? C203 C2031 H2031c . . . 111.0(5) ? H2031a C2031 H2031b . . . 107.3(6) ? H2031a C2031 H2031c . . . 108.5(7) ? H2031b C2031 H2031c . . . 107.5(8) ? Ru2 C204 C203 . . . 75.2(3) ? Ru2 C204 C2041 . . . 131.1(4) ? Ru2 C204 C205 . . . 69.1(3) ? C203 C204 C2041 . . . 124.8(5) ? C203 C204 C205 . . . 108.3(4) ? C2041 C204 C205 . . . 125.7(6) ? C204 C2041 H2041a . . . 109.1(6) ? C204 C2041 H2041b . . . 109.0(6) ? C204 C2041 H2041c . . . 110.3(6) ? H2041a C2041 H2041b . . . 110.0(7) ? H2041a C2041 H2041c . . . 107.6(6) ? H2041b C2041 H2041c . . . 110.9(7) ? Ru2 C205 C201 . . . 71.5(3) ? Ru2 C205 C204 . . . 74.0(3) ? Ru2 C205 C2051 . . . 124.6(5) ? C201 C205 C204 . . . 107.0(5) ? C201 C205 C2051 . . . 126.2(5) ? C204 C205 C2051 . . . 126.5(5) ? C205 C2051 H2051a . . . 106.8(6) ? C205 C2051 H2051b . . . 107.9(6) ? C205 C2051 H2051c . . . 112.6(6) ? H2051a C2051 H2051b . . . 107.2(7) ? H2051a C2051 H2051c . . . 108.0(7) ? H2051b C2051 H2051c . . . 113.8(7) ? P1 Ru1 C12 '2 666' '2 666' '2 666' 88.78(12) ? P1 Ru1 C13 '2 666' '2 666' '2 666' 103.51(13) ? P1 Ru1 C16 '2 666' '2 666' '2 666' 89.48(14) ? P1 Ru1 C101 '2 666' '2 666' '2 666' 149.10(16) ? P1 Ru1 C102 '2 666' '2 666' '2 666' 114.55(14) ? P1 Ru1 C103 '2 666' '2 666' '2 666' 100.97(14) ? P1 Ru1 C104 '2 666' '2 666' '2 666' 118.80(15) ? P1 Ru1 C105 '2 666' '2 666' '2 666' 155.46(15) ? C12 Ru1 C13 '2 666' '2 666' '2 666' 37.54(18) ? C12 Ru1 C16 '2 666' '2 666' '2 666' 108.2(2) ? C12 Ru1 C101 '2 666' '2 666' '2 666' 85.17(18) ? C12 Ru1 C102 '2 666' '2 666' '2 666' 91.59(18) ? C12 Ru1 C103 '2 666' '2 666' '2 666' 125.52(18) ? C12 Ru1 C104 '2 666' '2 666' '2 666' 146.05(18) ? C12 Ru1 C105 '2 666' '2 666' '2 666' 114.93(18) ? C13 Ru1 C16 '2 666' '2 666' '2 666' 73.97(19) ? C13 Ru1 C101 '2 666' '2 666' '2 666' 89.8(2) ? C13 Ru1 C102 '2 666' '2 666' '2 666' 115.0(2) ? C13 Ru1 C103 '2 666' '2 666' '2 666' 149.00(19) ? C13 Ru1 C104 '2 666' '2 666' '2 666' 135.55(19) ? C13 Ru1 C105 '2 666' '2 666' '2 666' 99.5(2) ? C16 Ru1 C101 '2 666' '2 666' '2 666' 121.2(2) ? C16 Ru1 C102 '2 666' '2 666' '2 666' 149.51(17) ? C16 Ru1 C103 '2 666' '2 666' '2 666' 125.17(18) ? C16 Ru1 C104 '2 666' '2 666' '2 666' 92.5(2) ? C16 Ru1 C105 '2 666' '2 666' '2 666' 88.9(2) ? C101 Ru1 C102 '2 666' '2 666' '2 666' 35.7(2) ? C101 Ru1 C103 '2 666' '2 666' '2 666' 59.7(2) ? C101 Ru1 C104 '2 666' '2 666' '2 666' 61.0(2) ? C101 Ru1 C105 '2 666' '2 666' '2 666' 37.69(19) ? C102 Ru1 C103 '2 666' '2 666' '2 666' 35.68(19) ? C102 Ru1 C104 '2 666' '2 666' '2 666' 60.14(18) ? C102 Ru1 C105 '2 666' '2 666' '2 666' 61.3(2) ? C103 Ru1 C104 '2 666' '2 666' '2 666' 35.80(19) ? C103 Ru1 C105 '2 666' '2 666' '2 666' 60.8(2) ? C104 Ru1 C105 '2 666' '2 666' '2 666' 36.9(2) ? Ru1 P1 C1111 '2 666' '2 666' '2 666' 115.22(18) ? Ru1 P1 C1121 '2 666' '2 666' '2 666' 112.66(16) ? Ru1 P1 C1131 '2 666' '2 666' '2 666' 121.30(16) ? C1111 P1 C1121 '2 666' '2 666' '2 666' 103.2(2) ? C1111 P1 C1131 '2 666' '2 666' '2 666' 102.9(2) ? C1121 P1 C1131 '2 666' '2 666' '2 666' 99.0(2) ? P1 C1111 C1112 '2 666' '2 666' '2 666' 122.3(5) ? P1 C1111 C1116 '2 666' '2 666' '2 666' 119.4(4) ? C1112 C1111 C1116 '2 666' '2 666' '2 666' 118.3(5) ? C1111 C1112 C1113 '2 666' '2 666' '2 666' 119.8(7) ? C1111 C1112 H1112 '2 666' '2 666' '2 666' 120.5(6) ? C1113 C1112 H1112 '2 666' '2 666' '2 666' 119.7(6) ? C1112 C1113 C1114 '2 666' '2 666' '2 666' 121.5(7) ? C1112 C1113 H1113 '2 666' '2 666' '2 666' 117.9(9) ? C1114 C1113 H1113 '2 666' '2 666' '2 666' 120.5(8) ? C1113 C1114 C1115 '2 666' '2 666' '2 666' 118.2(7) ? C1113 C1114 H1114 '2 666' '2 666' '2 666' 120.6(8) ? C1115 C1114 H1114 '2 666' '2 666' '2 666' 121.2(8) ? C1114 C1115 C1116 '2 666' '2 666' '2 666' 121.5(7) ? C1114 C1115 H1115 '2 666' '2 666' '2 666' 118.7(7) ? C1116 C1115 H1115 '2 666' '2 666' '2 666' 119.8(6) ? C1111 C1116 C1115 '2 666' '2 666' '2 666' 120.7(5) ? C1111 C1116 H1116 '2 666' '2 666' '2 666' 119.5(6) ? C1115 C1116 H1116 '2 666' '2 666' '2 666' 119.8(6) ? P1 C1121 C1122 '2 666' '2 666' '2 666' 115.9(4) ? P1 C1121 C1126 '2 666' '2 666' '2 666' 125.0(5) ? C1122 C1121 C1126 '2 666' '2 666' '2 666' 119.1(5) ? C1121 C1122 C1123 '2 666' '2 666' '2 666' 120.8(6) ? C1121 C1122 H1122 '2 666' '2 666' '2 666' 119.6(5) ? C1123 C1122 H1122 '2 666' '2 666' '2 666' 119.6(6) ? C1122 C1123 C1124 '2 666' '2 666' '2 666' 118.9(7) ? C1122 C1123 H1123 '2 666' '2 666' '2 666' 120.4(7) ? C1124 C1123 H1123 '2 666' '2 666' '2 666' 120.6(6) ? C1123 C1124 C1125 '2 666' '2 666' '2 666' 119.8(6) ? C1123 C1124 H1124 '2 666' '2 666' '2 666' 119.8(8) ? C1125 C1124 H1124 '2 666' '2 666' '2 666' 120.3(7) ? C1124 C1125 C1126 '2 666' '2 666' '2 666' 122.5(6) ? C1124 C1125 H1125 '2 666' '2 666' '2 666' 118.6(7) ? C1126 C1125 H1125 '2 666' '2 666' '2 666' 118.8(8) ? C1121 C1126 C1125 '2 666' '2 666' '2 666' 118.9(6) ? C1121 C1126 H1126 '2 666' '2 666' '2 666' 120.1(5) ? C1125 C1126 H1126 '2 666' '2 666' '2 666' 121.0(6) ? P1 C1131 C1132 '2 666' '2 666' '2 666' 121.1(4) ? P1 C1131 C1136 '2 666' '2 666' '2 666' 120.6(4) ? C1132 C1131 C1136 '2 666' '2 666' '2 666' 118.2(5) ? C1131 C1132 C1133 '2 666' '2 666' '2 666' 120.0(5) ? C1131 C1132 H1132 '2 666' '2 666' '2 666' 119.5(5) ? C1133 C1132 H1132 '2 666' '2 666' '2 666' 120.5(5) ? C1132 C1133 C1134 '2 666' '2 666' '2 666' 122.2(5) ? C1132 C1133 H1133 '2 666' '2 666' '2 666' 118.9(6) ? C1134 C1133 H1133 '2 666' '2 666' '2 666' 118.8(6) ? C1133 C1134 C1135 '2 666' '2 666' '2 666' 118.8(6) ? C1133 C1134 H1134 '2 666' '2 666' '2 666' 120.7(5) ? C1135 C1134 H1134 '2 666' '2 666' '2 666' 120.5(6) ? C1134 C1135 C1136 '2 666' '2 666' '2 666' 120.2(5) ? C1134 C1135 H1135 '2 666' '2 666' '2 666' 120.4(6) ? C1136 C1135 H1135 '2 666' '2 666' '2 666' 119.4(5) ? C1131 C1136 C1135 '2 666' '2 666' '2 666' 120.6(5) ? C1131 C1136 H1136 '2 666' '2 666' '2 666' 119.3(5) ? C1135 C1136 H1136 '2 666' '2 666' '2 666' 120.1(5) ? C111 C11 C12 '2 666' '2 666' '2 666' 122.5(5) ? C111 C11 H11 '2 666' '2 666' '2 666' 119.3(4) ? C12 C11 H11 '2 666' '2 666' '2 666' 118.2(5) ? C11 C111 O111 '2 666' '2 666' '2 666' 127.5(4) ? C11 C111 O112 '2 666' '2 666' '2 666' 110.3(4) ? O111 C111 O112 '2 666' '2 666' '2 666' 122.3(4) ? C111 O112 C112 '2 666' '2 666' '2 666' 115.1(4) ? O112 C112 H112a '2 666' '2 666' '2 666' 111.9(6) ? O112 C112 H112b '2 666' '2 666' '2 666' 110.7(5) ? O112 C112 H112c '2 666' '2 666' '2 666' 109.4(5) ? H112a C112 H112b '2 666' '2 666' '2 666' 109.7(6) ? H112a C112 H112c '2 666' '2 666' '2 666' 108.8(6) ? H112b C112 H112c '2 666' '2 666' '2 666' 106.1(7) ? Ru1 C12 C11 '2 666' '2 666' '2 666' 138.0(4) ? Ru1 C12 C13 '2 666' '2 666' '2 666' 69.7(3) ? C11 C12 C13 '2 666' '2 666' '2 666' 151.9(5) ? Ru1 C13 C12 '2 666' '2 666' '2 666' 72.8(3) ? Ru1 C13 C14 '2 666' '2 666' '2 666' 121.9(3) ? C12 C13 C14 '2 666' '2 666' '2 666' 158.5(5) ? C13 C14 C141 '2 666' '2 666' '2 666' 126.8(4) ? C13 C14 C15 '2 666' '2 666' '2 666' 109.8(5) ? C141 C14 C15 '2 666' '2 666' '2 666' 123.5(5) ? C14 C141 C142 '2 666' '2 666' '2 666' 121.5(5) ? C14 C141 C146 '2 666' '2 666' '2 666' 121.1(5) ? C142 C141 C146 '2 666' '2 666' '2 666' 117.4(6) ? C141 C142 C143 '2 666' '2 666' '2 666' 120.5(5) ? C141 C142 H142 '2 666' '2 666' '2 666' 119.2(6) ? C143 C142 H142 '2 666' '2 666' '2 666' 120.3(5) ? C142 C143 C144 '2 666' '2 666' '2 666' 120.5(6) ? C142 C143 H143 '2 666' '2 666' '2 666' 119.8(6) ? C144 C143 H143 '2 666' '2 666' '2 666' 119.7(7) ? C143 C144 C145 '2 666' '2 666' '2 666' 120.5(7) ? C143 C144 H144 '2 666' '2 666' '2 666' 121.0(6) ? C145 C144 H144 '2 666' '2 666' '2 666' 118.5(7) ? C144 C145 C146 '2 666' '2 666' '2 666' 120.1(6) ? C144 C145 H145 '2 666' '2 666' '2 666' 120.3(8) ? C146 C145 H145 '2 666' '2 666' '2 666' 119.6(7) ? C141 C146 C145 '2 666' '2 666' '2 666' 120.9(6) ? C141 C146 H146 '2 666' '2 666' '2 666' 118.6(7) ? C145 C146 H146 '2 666' '2 666' '2 666' 120.5(7) ? C14 C15 C16 '2 666' '2 666' '2 666' 115.7(4) ? C14 C15 H15 '2 666' '2 666' '2 666' 121.8(6) ? C16 C15 H15 '2 666' '2 666' '2 666' 122.5(5) ? Ru1 C16 C15 '2 666' '2 666' '2 666' 117.7(3) ? Ru1 C16 C161 '2 666' '2 666' '2 666' 126.5(4) ? C15 C16 C161 '2 666' '2 666' '2 666' 115.7(4) ? C16 C161 O161 '2 666' '2 666' '2 666' 126.1(4) ? C16 C161 O162 '2 666' '2 666' '2 666' 112.6(4) ? O161 C161 O162 '2 666' '2 666' '2 666' 121.3(4) ? C161 O162 C162 '2 666' '2 666' '2 666' 116.2(5) ? O162 C162 H162a '2 666' '2 666' '2 666' 111.8(6) ? O162 C162 H162b '2 666' '2 666' '2 666' 111.2(5) ? O162 C162 H162c '2 666' '2 666' '2 666' 106.6(6) ? H162a C162 H162b '2 666' '2 666' '2 666' 107.8(7) ? H162a C162 H162c '2 666' '2 666' '2 666' 110.4(6) ? H162b C162 H162c '2 666' '2 666' '2 666' 109.1(6) ? Ru1 C101 C1011 '2 666' '2 666' '2 666' 126.0(4) ? Ru1 C101 C102 '2 666' '2 666' '2 666' 75.0(3) ? Ru1 C101 C105 '2 666' '2 666' '2 666' 70.6(3) ? C1011 C101 C102 '2 666' '2 666' '2 666' 127.0(5) ? C1011 C101 C105 '2 666' '2 666' '2 666' 123.3(6) ? C102 C101 C105 '2 666' '2 666' '2 666' 109.3(5) ? C101 C1011 H1011a '2 666' '2 666' '2 666' 110.5(6) ? C101 C1011 H1011b '2 666' '2 666' '2 666' 108.5(5) ? C101 C1011 H1011c '2 666' '2 666' '2 666' 111.0(7) ? H1011a C1011 H1011b '2 666' '2 666' '2 666' 108.3(8) ? H1011a C1011 H1011c '2 666' '2 666' '2 666' 110.9(6) ? H1011b C1011 H1011c '2 666' '2 666' '2 666' 107.4(7) ? Ru1 C102 C101 '2 666' '2 666' '2 666' 69.3(3) ? Ru1 C102 C1021 '2 666' '2 666' '2 666' 130.5(4) ? Ru1 C102 C103 '2 666' '2 666' '2 666' 74.3(3) ? C101 C102 C1021 '2 666' '2 666' '2 666' 124.7(5) ? C101 C102 C103 '2 666' '2 666' '2 666' 108.5(5) ? C1021 C102 C103 '2 666' '2 666' '2 666' 125.9(6) ? C102 C1021 H1021a '2 666' '2 666' '2 666' 111.3(6) ? C102 C1021 H1021b '2 666' '2 666' '2 666' 111.3(6) ? C102 C1021 H1021c '2 666' '2 666' '2 666' 104.9(5) ? H1021a C1021 H1021b '2 666' '2 666' '2 666' 109.6(6) ? H1021a C1021 H1021c '2 666' '2 666' '2 666' 109.5(6) ? H1021b C1021 H1021c '2 666' '2 666' '2 666' 110.2(6) ? Ru1 C103 C102 '2 666' '2 666' '2 666' 70.0(3) ? Ru1 C103 C1031 '2 666' '2 666' '2 666' 132.5(4) ? Ru1 C103 C104 '2 666' '2 666' '2 666' 69.7(3) ? C102 C103 C1031 '2 666' '2 666' '2 666' 125.8(5) ? C102 C103 C104 '2 666' '2 666' '2 666' 107.3(5) ? C1031 C103 C104 '2 666' '2 666' '2 666' 126.2(5) ? C103 C1031 H1031a '2 666' '2 666' '2 666' 110.3(6) ? C103 C1031 H1031b '2 666' '2 666' '2 666' 111.4(6) ? C103 C1031 H1031c '2 666' '2 666' '2 666' 111.4(6) ? H1031a C1031 H1031b '2 666' '2 666' '2 666' 107.5(7) ? H1031a C1031 H1031c '2 666' '2 666' '2 666' 107.4(7) ? H1031b C1031 H1031c '2 666' '2 666' '2 666' 108.7(7) ? Ru1 C104 C103 '2 666' '2 666' '2 666' 74.5(3) ? Ru1 C104 C1041 '2 666' '2 666' '2 666' 132.2(4) ? Ru1 C104 C105 '2 666' '2 666' '2 666' 68.5(3) ? C103 C104 C1041 '2 666' '2 666' '2 666' 125.7(6) ? C103 C104 C105 '2 666' '2 666' '2 666' 108.3(4) ? C1041 C104 C105 '2 666' '2 666' '2 666' 124.9(5) ? C104 C1041 H1041a '2 666' '2 666' '2 666' 111.3(6) ? C104 C1041 H1041b '2 666' '2 666' '2 666' 107.9(6) ? C104 C1041 H1041c '2 666' '2 666' '2 666' 111.1(5) ? H1041a C1041 H1041b '2 666' '2 666' '2 666' 107.9(6) ? H1041a C1041 H1041c '2 666' '2 666' '2 666' 110.1(7) ? H1041b C1041 H1041c '2 666' '2 666' '2 666' 108.5(7) ? Ru1 C105 C101 '2 666' '2 666' '2 666' 71.7(3) ? Ru1 C105 C104 '2 666' '2 666' '2 666' 74.6(3) ? Ru1 C105 C1051 '2 666' '2 666' '2 666' 124.8(5) ? C101 C105 C104 '2 666' '2 666' '2 666' 106.5(5) ? C101 C105 C1051 '2 666' '2 666' '2 666' 124.7(5) ? C104 C105 C1051 '2 666' '2 666' '2 666' 128.4(5) ? C105 C1051 H1051a '2 666' '2 666' '2 666' 108.1(6) ? C105 C1051 H1051b '2 666' '2 666' '2 666' 109.2(8) ? C105 C1051 H1051c '2 666' '2 666' '2 666' 109.9(6) ? H1051a C1051 H1051b '2 666' '2 666' '2 666' 109.7(7) ? H1051a C1051 H1051c '2 666' '2 666' '2 666' 110.2(9) ? H1051b C1051 H1051c '2 666' '2 666' '2 666' 109.7(7) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 C1111 3.528(5) '2 666' '2 666' ? Ru1 C1116 3.912(6) '2 666' '2 666' ? Ru1 C1121 3.492(5) '2 666' '2 666' ? Ru1 C1122 3.856(6) '2 666' '2 666' ? Ru1 C1131 3.636(5) '2 666' '2 666' ? Ru1 C1132 3.900(6) '2 666' '2 666' ? Ru1 C11 3.224(4) '2 666' '2 666' ? Ru1 C14 3.005(6) '2 666' '2 666' ? Ru1 C15 2.960(5) '2 666' '2 666' ? Ru1 C161 3.198(5) '2 666' '2 666' ? Ru1 O161 3.657(4) '2 666' '2 666' ? Ru1 C1011 3.336(6) '2 666' '2 666' ? Ru1 C1021 3.474(7) '2 666' '2 666' ? Ru1 C1031 3.547(8) '2 666' '2 666' ? Ru1 C1041 3.493(6) '2 666' '2 666' ? Ru1 C1051 3.308(7) '2 666' '2 666' ? Ru1 H1116 3.5487(10) '2 666' '2 666' ? Ru1 H1122 3.5466(7) '2 666' '2 666' ? Ru1 H1132 3.3875(8) '2 666' '2 666' ? Ru1 H11 3.4277(8) '2 666' '2 666' ? Ru1 H1011a 3.6204(9) '2 666' '2 666' ? Ru1 H1011b 3.3703(7) '2 666' '2 666' ? Ru1 H1021b 3.4918(8) '2 666' '2 666' ? Ru1 H1031a 3.6956(7) '2 666' '2 666' ? Ru1 H1041b 3.6802(11) '2 666' '2 666' ? Ru1 H1041c 3.6766(11) '2 666' '2 666' ? Ru1 H1051a 3.5031(8) '2 666' '2 666' ? Ru1 H1051c 3.4125(6) '2 666' '2 666' ? Ru2 C2111 3.528(5) . . ? Ru2 C2116 3.831(6) . . ? Ru2 C2121 3.511(5) . . ? Ru2 C2122 3.977(6) . . ? Ru2 C2131 3.623(5) . . ? Ru2 C2132 3.896(5) . . ? Ru2 C21 3.215(4) . . ? Ru2 C24 2.997(5) . . ? Ru2 C25 2.973(6) . . ? Ru2 C261 3.226(5) . . ? Ru2 O261 3.711(4) . . ? Ru2 C2011 3.336(5) . . ? Ru2 C2021 3.489(6) . . ? Ru2 C2031 3.548(8) . . ? Ru2 C2041 3.482(5) . . ? Ru2 C2051 3.316(7) . . ? Ru2 H2116 3.3993(9) . . ? Ru2 H2122 3.6840(9) . . ? Ru2 H2132 3.4230(7) . . ? Ru2 H21 3.4282(8) . . ? Ru2 H2011b 3.6343(7) . . ? Ru2 H2011c 3.4009(7) . . ? Ru2 H2021a 3.5106(7) . . ? Ru2 H2021b 3.7805(7) . . ? Ru2 H2031a 3.5493(8) . . ? Ru2 H2041b 3.5815(11) . . ? Ru2 H2041c 3.7691(11) . . ? Ru2 H2051a 3.7864(7) . . ? Ru2 H2051c 3.2859(8) . . ? P1 C1112 2.807(7) '2 666' '2 666' ? P1 C1116 2.795(7) '2 666' '2 666' ? P1 C1122 2.751(6) '2 666' '2 666' ? P1 C1126 2.872(5) '2 666' '2 666' ? P1 C1132 2.813(5) '2 666' '2 666' ? P1 C1136 2.810(6) '2 666' '2 666' ? P1 H1122 2.7937(14) '2 666' '2 666' ? C1111 C1113 2.377(9) '2 666' '2 666' ? C1111 C1114 2.780(10) '2 666' '2 666' ? C1111 C1115 2.396(9) '2 666' '2 666' ? C1111 C1121 2.881(7) '2 666' '2 666' ? C1111 C1131 2.860(8) '2 666' '2 666' ? C1111 H1112 2.035(5) '2 666' '2 666' ? C1111 H1116 2.067(5) '2 666' '2 666' ? C1111 H1126 2.668(4) '2 666' '2 666' ? C1112 C1114 2.406(12) '2 666' '2 666' ? C1112 C1115 2.738(10) '2 666' '2 666' ? C1112 C1116 2.371(9) '2 666' '2 666' ? C1112 H1113 2.035(6) '2 666' '2 666' ? C1113 C1115 2.341(11) '2 666' '2 666' ? C1113 C1116 2.713(9) '2 666' '2 666' ? C1113 H1112 2.044(10) '2 666' '2 666' ? C1113 H1114 2.043(10) '2 666' '2 666' ? C1114 C1116 2.366(10) '2 666' '2 666' ? C1114 H1113 2.055(8) '2 666' '2 666' ? C1114 H1115 2.012(8) '2 666' '2 666' ? C1115 H1114 2.027(7) '2 666' '2 666' ? C1115 H1116 2.036(7) '2 666' '2 666' ? C1116 H1115 2.030(6) '2 666' '2 666' ? C1116 H1126 2.584(6) '2 666' '2 666' ? C1121 C1123 2.411(8) '2 666' '2 666' ? C1121 C1124 2.771(8) '2 666' '2 666' ? C1121 C1125 2.385(8) '2 666' '2 666' ? C1121 C1131 2.793(7) '2 666' '2 666' ? C1121 H1122 2.045(5) '2 666' '2 666' ? C1121 H1126 2.055(5) '2 666' '2 666' ? C1121 H1136 2.606(5) '2 666' '2 666' ? C1122 C1124 2.396(9) '2 666' '2 666' ? C1122 C1125 2.725(9) '2 666' '2 666' ? C1122 C1126 2.384(9) '2 666' '2 666' ? C1122 H1123 2.065(6) '2 666' '2 666' ? C1123 C1125 2.354(11) '2 666' '2 666' ? C1123 C1126 2.766(10) '2 666' '2 666' ? C1123 H1122 2.047(7) '2 666' '2 666' ? C1123 H1124 2.044(7) '2 666' '2 666' ? C1124 C1126 2.381(10) '2 666' '2 666' ? C1124 H1123 2.072(8) '2 666' '2 666' ? C1124 H1125 1.975(8) '2 666' '2 666' ? C1125 H1124 1.988(8) '2 666' '2 666' ? C1125 H1126 2.069(8) '2 666' '2 666' ? C1126 H1125 2.033(5) '2 666' '2 666' ? C1131 C1133 2.402(8) '2 666' '2 666' ? C1131 C1134 2.797(8) '2 666' '2 666' ? C1131 C1135 2.416(8) '2 666' '2 666' ? C1131 H1112 2.559(5) '2 666' '2 666' ? C1131 H1132 2.058(4) '2 666' '2 666' ? C1131 H1136 2.055(4) '2 666' '2 666' ? C1132 C1134 2.390(9) '2 666' '2 666' ? C1132 C1135 2.762(8) '2 666' '2 666' ? C1132 C1136 2.399(7) '2 666' '2 666' ? C1132 O161 2.927(7) '2 666' '2 666' ? C1132 H1133 2.032(5) '2 666' '2 666' ? C1132 H1031c 2.680(5) '2 666' '2 666' ? C1133 C1135 2.368(8) '2 666' '2 666' ? C1133 C1136 2.746(7) '2 666' '2 666' ? C1133 H1132 2.053(7) '2 666' '2 666' ? C1133 H1134 2.029(6) '2 666' '2 666' ? C1134 C1136 2.411(8) '2 666' '2 666' ? C1134 H1133 2.005(6) '2 666' '2 666' ? C1134 H1135 2.076(5) '2 666' '2 666' ? C1135 H1134 2.072(6) '2 666' '2 666' ? C1135 H1136 2.046(6) '2 666' '2 666' ? C1136 H1135 2.049(6) '2 666' '2 666' ? C11 O111 2.378(7) '2 666' '2 666' ? C11 O112 2.304(5) '2 666' '2 666' ? C11 C13 2.599(6) '2 666' '2 666' ? C111 C112 2.358(7) '2 666' '2 666' ? C111 C12 2.445(6) '2 666' '2 666' ? C111 H11 2.105(5) '2 666' '2 666' ? C111 H112b 2.503(4) '2 666' '2 666' ? C111 H112c 2.672(5) '2 666' '2 666' ? O111 O112 2.236(5) '2 666' '2 666' ? O111 C112 2.622(7) '2 666' '2 666' ? O111 C12 2.903(6) '2 666' '2 666' ? O111 H112b 2.395(4) '2 666' '2 666' ? O111 H142 2.557(4) '2 666' '2 666' ? O111 H1041a 2.690(4) '2 666' '2 667' ? O111 H2124 2.628(4) '2 666' '2 666' ? O112 H11 2.434(4) '2 666' '2 666' ? O112 H112a 1.987(3) '2 666' '2 666' ? O112 H112b 1.993(4) '2 666' '2 666' ? O112 H112c 1.986(4) '2 666' '2 666' ? O112 H1031b 2.676(3) '2 666' '2 667' ? C12 C14 2.643(7) '2 666' '2 666' ? C12 C101 2.935(7) '2 666' '2 666' ? C12 H11 1.990(5) '2 666' '2 666' ? C12 H1011b 2.583(4) '2 666' '2 666' ? C13 C141 2.522(8) '2 666' '2 666' ? C13 C15 2.292(6) '2 666' '2 666' ? C13 C16 2.496(6) '2 666' '2 666' ? C14 C142 2.498(8) '2 666' '2 666' ? C14 C146 2.490(10) '2 666' '2 666' ? C14 C16 2.373(7) '2 666' '2 666' ? C14 H142 2.663(5) '2 666' '2 666' ? C14 H146 2.635(5) '2 666' '2 666' ? C14 H15 2.125(5) '2 666' '2 666' ? C141 C143 2.410(8) '2 666' '2 666' ? C141 C144 2.781(9) '2 666' '2 666' ? C141 C145 2.419(10) '2 666' '2 666' ? C141 C15 2.576(8) '2 666' '2 666' ? C141 H142 2.044(5) '2 666' '2 666' ? C141 H146 2.019(5) '2 666' '2 666' ? C142 C144 2.382(9) '2 666' '2 666' ? C142 C145 2.746(9) '2 666' '2 666' ? C142 C146 2.375(8) '2 666' '2 666' ? C142 H143 2.035(6) '2 666' '2 666' ? C143 C145 2.349(9) '2 666' '2 666' ? C143 C146 2.734(9) '2 666' '2 666' ? C143 H142 2.051(7) '2 666' '2 666' ? C143 H144 2.033(7) '2 666' '2 666' ? C144 C146 2.374(10) '2 666' '2 666' ? C144 H143 2.009(6) '2 666' '2 666' ? C144 H145 2.024(6) '2 666' '2 666' ? C145 H144 2.000(8) '2 666' '2 666' ? C145 H146 2.041(8) '2 666' '2 666' ? C146 H145 2.057(8) '2 666' '2 666' ? C15 C161 2.402(8) '2 666' '2 666' ? C15 O162 2.734(6) '2 666' '2 666' ? C16 O161 2.393(7) '2 666' '2 666' ? C16 O162 2.350(5) '2 666' '2 666' ? C16 H15 2.035(6) '2 666' '2 666' ? C161 C162 2.376(7) '2 666' '2 666' ? C161 H15 2.567(6) '2 666' '2 666' ? C161 H162b 2.567(4) '2 666' '2 666' ? O161 O162 2.206(6) '2 666' '2 666' ? O161 C162 2.618(7) '2 666' '2 666' ? O161 H1132 2.330(5) '2 666' '2 666' ? O161 H162b 2.481(4) '2 666' '2 666' ? O161 H162b 2.669(4) '2 666' '1 464' ? O162 H15 2.484(4) '2 666' '2 666' ? O162 H162a 2.019(4) '2 666' '2 666' ? O162 H162b 2.024(4) '2 666' '2 666' ? O162 H162c 1.956(3) '2 666' '2 666' ? C101 C1021 2.564(9) '2 666' '2 666' ? C101 C103 2.290(8) '2 666' '2 666' ? C101 C104 2.298(7) '2 666' '2 666' ? C101 C1051 2.598(9) '2 666' '2 666' ? C101 H1011a 2.030(6) '2 666' '2 666' ? C101 H1011b 2.023(5) '2 666' '2 666' ? C101 H1011c 2.047(5) '2 666' '2 666' ? C101 H1051a 2.655(6) '2 666' '2 666' ? C1011 C102 2.584(9) '2 666' '2 666' ? C1011 C105 2.581(8) '2 666' '2 666' ? C102 C1031 2.606(9) '2 666' '2 666' ? C102 C104 2.306(7) '2 666' '2 666' ? C102 C105 2.308(8) '2 666' '2 666' ? C102 H1021a 2.051(6) '2 666' '2 666' ? C102 H1021b 2.045(5) '2 666' '2 666' ? C102 H1021c 2.060(5) '2 666' '2 666' ? C1021 C103 2.613(8) '2 666' '2 666' ? C103 C1041 2.615(7) '2 666' '2 666' ? C103 C105 2.321(9) '2 666' '2 666' ? C103 H1031a 2.048(6) '2 666' '2 666' ? C103 H1031b 2.046(6) '2 666' '2 666' ? C103 H1031c 2.047(6) '2 666' '2 666' ? C1031 C104 2.613(10) '2 666' '2 666' ? C104 C1051 2.634(10) '2 666' '2 666' ? C104 H1041a 2.045(5) '2 666' '2 666' ? C104 H1041b 2.033(5) '2 666' '2 666' ? C104 H1041c 2.056(5) '2 666' '2 666' ? C1041 C105 2.603(8) '2 666' '2 666' ? C105 H1011a 2.644(5) '2 666' '2 666' ? C105 H1041b 2.686(5) '2 666' '2 666' ? C105 H1051a 2.010(6) '2 666' '2 666' ? C105 H1051b 2.011(5) '2 666' '2 666' ? C105 H1051c 2.036(6) '2 666' '2 666' ? C1051 H1011a 2.688(7) '2 666' '2 666' ? P2 C2112 2.820(6) . . ? P2 C2116 2.770(6) . . ? P2 C2122 2.780(6) . . ? P2 C2126 2.849(5) . . ? P2 C2132 2.816(5) . . ? P2 C2136 2.825(6) . . ? C2111 C2113 2.396(8) . . ? C2111 C2114 2.783(9) . . ? C2111 C2115 2.414(9) . . ? C2111 C2121 2.844(7) . . ? C2111 C2131 2.888(8) . . ? C2111 H2112 2.050(4) . . ? C2111 H2116 2.064(4) . . ? C2111 H2126 2.574(4) . . ? C2112 C2114 2.392(9) . . ? C2112 C2115 2.752(8) . . ? C2112 C2116 2.386(7) . . ? C2112 H2113 2.037(6) . . ? C2113 C2115 2.363(8) . . ? C2113 C2116 2.744(7) . . ? C2113 H2112 2.052(7) . . ? C2113 H2114 2.033(7) . . ? C2114 C2116 2.391(9) . . ? C2114 H2113 2.026(6) . . ? C2114 H2115 2.029(6) . . ? C2115 H2114 2.034(7) . . ? C2115 H2116 2.046(7) . . ? C2116 H2115 2.047(6) . . ? C2116 H2126 2.581(6) . . ? C2121 C2123 2.417(8) . . ? C2121 C2124 2.780(8) . . ? C2121 C2125 2.412(8) . . ? C2121 C2131 2.820(6) . . ? C2121 H2122 2.052(6) . . ? C2121 H2126 2.047(6) . . ? C2121 H2136 2.542(5) . . ? C2122 C2124 2.381(9) . . ? C2122 C2125 2.745(10) . . ? C2122 C2126 2.371(9) . . ? C2122 H2123 2.042(6) . . ? C2123 C2125 2.370(11) . . ? C2123 C2126 2.752(10) . . ? C2123 H2122 2.051(7) . . ? C2123 H2124 2.028(7) . . ? C2124 C2126 2.386(9) . . ? C2124 H2123 2.034(8) . . ? C2124 H2125 2.039(8) . . ? C2125 H2124 2.019(7) . . ? C2125 H2126 2.063(7) . . ? C2126 H2125 2.043(5) . . ? C2131 C2133 2.402(7) . . ? C2131 C2134 2.771(8) . . ? C2131 C2135 2.419(8) . . ? C2131 H2112 2.592(6) . . ? C2131 H2132 2.078(5) . . ? C2131 H2136 2.046(5) . . ? C2132 C2134 2.373(9) . . ? C2132 C2135 2.769(8) . . ? C2132 C2136 2.387(8) . . ? C2132 O261 2.972(8) . . ? C2132 H2133 2.027(5) . . ? C2132 H2031a 2.550(6) . . ? C2133 C2135 2.363(9) . . ? C2133 C2136 2.737(8) . . ? C2133 H2132 2.043(7) . . ? C2133 H2134 2.017(7) . . ? C2134 C2136 2.394(8) . . ? C2134 H2133 1.974(6) . . ? C2134 H2135 2.074(6) . . ? C2135 H2134 2.034(6) . . ? C2135 H2136 2.069(6) . . ? C2136 H2135 2.069(6) . . ? C21 O211 2.395(6) . . ? C21 O212 2.311(5) . . ? C21 C23 2.589(6) . . ? C211 C212 2.367(7) . . ? C211 C22 2.451(6) . . ? C211 H21 2.112(5) . . ? C211 H212a 2.594(4) . . ? C211 H212b 2.576(4) . . ? O211 O212 2.241(5) . . ? O211 C212 2.639(7) . . ? O211 C22 2.915(5) . . ? O211 H212a 2.620(4) . . ? O211 H212b 2.562(4) . . ? O211 H242 2.634(4) . . ? O212 H21 2.437(3) . . ? O212 H212a 1.973(3) . . ? O212 H212b 1.974(4) . . ? O212 H212c 2.001(3) . . ? C22 C24 2.641(7) . . ? C22 C201 2.927(7) . . ? C22 H21 1.988(5) . . ? C22 H2011c 2.600(5) . . ? C23 C241 2.526(7) . . ? C23 C25 2.310(7) . . ? C23 C26 2.519(6) . . ? C23 H2116 2.566(5) . . ? C24 C242 2.481(7) . . ? C24 C246 2.508(9) . . ? C24 C26 2.378(6) . . ? C24 H242 2.651(4) . . ? C24 H246 2.650(5) . . ? C24 H25 2.137(4) . . ? C241 C243 2.402(8) . . ? C241 C244 2.784(8) . . ? C241 C245 2.404(10) . . ? C241 C25 2.571(6) . . ? C241 H242 2.053(5) . . ? C241 H246 2.028(6) . . ? C242 C244 2.382(10) . . ? C242 C245 2.742(11) . . ? C242 C246 2.367(9) . . ? C242 H243 2.051(6) . . ? C243 C245 2.362(11) . . ? C243 C246 2.737(9) . . ? C243 H242 2.070(7) . . ? C243 H244 1.989(8) . . ? C244 C246 2.395(9) . . ? C244 H243 1.991(8) . . ? C244 H245 2.024(8) . . ? C245 H244 2.071(7) . . ? C245 H246 2.048(7) . . ? C246 H245 2.046(7) . . ? C25 C261 2.391(7) . . ? C25 O262 2.745(6) . . ? C26 O261 2.381(6) . . ? C26 O262 2.358(6) . . ? C26 H25 2.062(5) . . ? C261 C262 2.366(9) . . ? C261 H25 2.557(6) . . ? C261 H262a 2.560(5) . . ? C261 H262c 2.655(5) . . ? O261 O262 2.210(6) . . ? O261 C262 2.608(9) . . ? O261 H2132 2.283(5) . . ? O261 H262a 2.508(4) . . ? O261 H262c 2.661(4) . . ? O262 H25 2.513(4) . . ? O262 H262a 1.986(4) . . ? O262 H262b 1.989(4) . . ? O262 H262c 2.015(4) . . ? C201 C2021 2.598(8) . . ? C201 C203 2.300(7) . . ? C201 C204 2.300(6) . . ? C201 C2051 2.604(8) . . ? C201 H2011a 2.056(5) . . ? C201 H2011b 2.061(5) . . ? C201 H2011c 2.038(4) . . ? C201 H2051a 2.637(5) . . ? C2011 C202 2.601(8) . . ? C2011 C205 2.589(7) . . ? C2011 H2051a 2.697(6) . . ? C202 C2031 2.586(8) . . ? C202 C204 2.310(7) . . ? C202 C205 2.317(7) . . ? C202 H2021a 2.012(4) . . ? C202 H2021b 2.006(5) . . ? C202 H2021c 2.048(5) . . ? C202 H2031c 2.668(5) . . ? C2021 C203 2.617(7) . . ? C203 C2041 2.600(8) . . ? C203 C205 2.316(8) . . ? C203 H2021b 2.663(5) . . ? C203 H2031a 2.046(5) . . ? C203 H2031b 2.042(6) . . ? C203 H2031c 2.028(6) . . ? C2031 C204 2.603(10) . . ? C204 C2051 2.617(9) . . ? C204 H2041a 2.033(5) . . ? C204 H2041b 2.024(5) . . ? C204 H2041c 2.064(5) . . ? C2041 C205 2.623(7) . . ? C205 H2051a 2.007(5) . . ? C205 H2051b 2.004(5) . . ? C205 H2051c 2.058(6) . . ? H1112 H1113 2.3219(4) '2 666' '2 666' ? H1113 H1114 2.3644(5) '2 666' '2 666' ? H1113 H146 2.1838(4) '2 666' '1 465' ? H1114 H1115 2.3206(4) '2 666' '2 666' ? H1115 H1116 2.3338(4) '2 666' '2 666' ? H1122 H1123 2.3627(4) '2 666' '2 666' ? H1122 H1031a 2.1470(7) '2 666' '2 666' ? H1123 H1124 2.3681(7) '2 666' '2 666' ? H1124 H1125 2.2688(4) '2 666' '2 666' ? H1125 H1126 2.3547(4) '2 666' '2 666' ? H1132 H1133 2.3423(4) '2 666' '2 666' ? H1132 H1041c 2.1526(4) '2 666' '2 666' ? H1133 H1134 2.3143(4) '2 666' '2 666' ? H1134 H1135 2.3903(7) '2 666' '2 666' ? H1135 H1136 2.3488(4) '2 666' '2 666' ? H11 H1021b 2.2728(5) '2 666' '2 666' ? H112a H112b 1.5514(3) '2 666' '2 666' ? H112a H112c 1.5505(3) '2 666' '2 666' ? H112b H112c 1.5456(2) '2 666' '2 666' ? H142 H143 2.3473(4) '2 666' '2 666' ? H143 H144 2.3286(4) '2 666' '2 666' ? H144 H145 2.3028(4) '2 666' '2 666' ? H145 H146 2.3539(4) '2 666' '2 666' ? H162a H162b 1.5514(3) '2 666' '2 666' ? H162a H162c 1.5602(3) '2 666' '2 666' ? H162b H162c 1.5603(3) '2 666' '2 666' ? H1011a H1011b 1.5514(3) '2 666' '2 666' ? H1011a H1011c 1.5713(3) '2 666' '2 666' ? H1011a H1051a 2.0543(3) '2 666' '2 666' ? H1011b H1011c 1.5548(3) '2 666' '2 666' ? H1021a H1021b 1.5513(3) '2 666' '2 666' ? H1021a H1021c 1.6585(4) '2 666' '2 666' ? H1021b H1021c 1.6585(3) '2 666' '2 666' ? H1031a H1031b 1.5513(4) '2 666' '2 666' ? H1031a H1031c 1.5509(3) '2 666' '2 666' ? H1031b H1031c 1.5482(2) '2 666' '2 666' ? H1041a H1041b 1.5514(3) '2 666' '2 666' ? H1041a H1041c 1.5552(3) '2 666' '2 666' ? H1041b H1041c 1.5728(3) '2 666' '2 666' ? H1051a H1051b 1.5513(5) '2 666' '2 666' ? H1051a H1051c 1.5733(3) '2 666' '2 666' ? H1051b H1051c 1.5552(2) '2 666' '2 666' ? H2112 H2113 2.3369(4) . . ? H2113 H2114 2.3364(5) . . ? H2114 H2115 2.3294(5) . . ? H2115 H2116 2.3503(4) . . ? H2122 H2123 2.3410(4) . . ? H2122 H2021b 2.3806(4) . . ? H2123 H2124 2.3408(7) . . ? H2124 H2125 2.3377(3) . . ? H2125 H2126 2.3456(4) . . ? H2132 H2133 2.3349(4) . . ? H2132 H2041b 2.0980(3) . . ? H2133 H2134 2.2831(5) . . ? H2134 H2135 2.3690(7) . . ? H2135 H2136 2.3601(4) . . ? H21 H2021a 2.3281(5) . . ? H212a H212b 1.5513(3) . . ? H212a H212c 1.5513(3) . . ? H212b H212c 1.5516(2) . . ? H242 H243 2.3670(5) . . ? H243 H244 2.2608(4) . . ? H244 H245 2.3548(4) . . ? H245 H246 2.3785(5) . . ? H262a H262b 1.5514(3) . . ? H262a H262c 1.5547(3) . . ? H262b H262c 1.5710(2) . . ? H2011a H2011b 1.5513(2) . . ? H2011a H2011c 1.5313(3) . . ? H2011b H2011c 1.5481(3) . . ? H2011b H2051a 2.1431(4) . . ? H2021a H2021b 1.5513(3) . . ? H2021a H2021c 1.5867(4) . . ? H2021b H2021c 1.5576(3) . . ? H2021b H2031c 2.1756(6) . . ? H2031a H2031b 1.5513(3) . . ? H2031a H2031c 1.5489(3) . . ? H2031b H2031c 1.5363(3) . . ? H2041a H2041b 1.5513(3) . . ? H2041a H2041c 1.5561(2) . . ? H2041b H2041c 1.5784(3) . . ? H2051a H2051b 1.5514(4) . . ? H2051a H2051c 1.5594(3) . . ? H2051b H2051c 1.5955(4) . . ? _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 1592 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 14 12 6 -14 -12 -6 19 0 0 -19 0 0 0 18 0 0 -18 0 0 0 5 0 0 -5 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 29 _reflns_limit_k_min -23 _reflns_limit_k_max 23 _reflns_limit_l_min -12 _reflns_limit_l_max 12 _reflns_number_observed ? _reflns_d_resolution_high .77 _reflns_d_resolution_low 14.339 _diffrn_reflns_av_sigmaI/netI .06 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'single counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .085 _refine_ls_wR_factor_all .081 _refine_ls_goodness_of_fit_all 1.582 _refine_ls_shift/su_mean .003 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block data_br472 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C104 H94 P2 Ru2' _chemical_formula_moiety ? _chemical_formula_weight 1607.98 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/c_1 _symmetry_space_group_name_Hall -p_2ybc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 10.386(4) _cell_length_b 20.927(6) _cell_length_c 37.598(14) _cell_angle_alpha 90.00000 _cell_angle_beta 90.31(3) _cell_angle_gamma 90.00000 _cell_volume 8172(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.307 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 6 _cell_measurement_theta_min 13.1 _cell_measurement_theta_max 17.9 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .458 _exptl_crystal_description prism _exptl_crystal_size_max .65 _exptl_crystal_size_mid .19 _exptl_crystal_size_min .10 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min .92 _exptl_absorpt_correction_T_max .96 _diffrn_reflns_number 14096 _reflns_number_total 14096 _reflns_Friedel_coverage ? _reflns_number_gt 8357 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_limit_l_max 44 _diffrn_standards_number 6 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .052 _refine_ls_wR_factor_ref .052 _refine_ls_goodness_of_fit_ref 1.689 _refine_ls_number_reflns 8357 _refine_ls_number_parameters 976 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref #<< use NfA code _refine_ls_shift/su_max .084 _refine_diff_density_min -.84 _refine_diff_density_max .91 _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 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 416 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 376 0 0 '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 8 -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 1.14752(5) .28487(2) .507380(10) .0348(3) Uani ? ? 1.00000 ? ? C11 1.1378(6) .2083(3) .46341(15) .040(4) Uani ? ? 1.00000 ? ? C111 1.2485(6) .1801(3) .44623(16) .044(4) Uani ? ? 1.00000 ? ? C112 1.2754(7) .1156(3) .45131(18) .060(5) Uani ? ? 1.00000 ? ? C113 1.3776(8) .0854(4) .4351(2) .082(6) Uani ? ? 1.00000 ? ? C114 1.4592(8) .1197(4) .4143(2) .084(6) Uani ? ? 1.00000 ? ? C115 1.4366(7) .1830(4) .4083(2) .075(6) Uani ? ? 1.00000 ? ? C116 1.3332(7) .2123(3) .42409(18) .060(5) Uani ? ? 1.00000 ? ? C12 1.0837(6) .2692(3) .45434(15) .044(4) Uani ? ? 1.00000 ? ? C13 .9889(6) .2964(3) .47629(15) .037(4) Uani ? ? 1.00000 ? ? C14 .8748(6) .3243(3) .47018(16) .041(4) Uani ? ? 1.00000 ? ? C141 .8014(6) .3189(3) .43575(16) .043(4) Uani ? ? 1.00000 ? ? C142 .8374(7) .2744(3) .41004(18) .064(5) Uani ? ? 1.00000 ? ? C143 .7693(8) .2688(4) .37808(19) .072(6) Uani ? ? 1.00000 ? ? C144 .6650(7) .3071(4) .37206(18) .073(6) Uani ? ? 1.00000 ? ? C145 .6260(7) .3502(4) .39704(19) .072(5) Uani ? ? 1.00000 ? ? C146 .6945(7) .3558(3) .42867(17) .057(5) Uani ? ? 1.00000 ? ? C15 .8110(6) .3589(3) .49779(16) .043(4) Uani ? ? 1.00000 ? ? C16 .7522(6) .3876(3) .51976(17) .044(4) Uani ? ? 1.00000 ? ? C161 .6736(6) .4199(3) .54586(17) .047(4) Uani ? ? 1.00000 ? ? C162 .5490(7) .4371(3) .5392(2) .063(5) Uani ? ? 1.00000 ? ? C163 .4718(7) .4648(3) .5652(2) .077(6) Uani ? ? 1.00000 ? ? C164 .5250(8) .4767(4) .5982(2) .085(6) Uani ? ? 1.00000 ? ? C165 .6466(9) .4617(4) .6052(2) .092(7) Uani ? ? 1.00000 ? ? C166 .7232(7) .4337(4) .57974(19) .068(5) Uani ? ? 1.00000 ? ? P11 1.05431(16) .20621(8) .54184(4) .0380(10) Uani ? ? 1.00000 ? ? C1111 1.1646(6) .1408(3) .55433(15) .041(4) Uani ? ? 1.00000 ? ? C1112 1.1275(7) .0918(3) .57762(17) .056(5) Uani ? ? 1.00000 ? ? C1113 1.2130(8) .0426(3) .58500(17) .068(5) Uani ? ? 1.00000 ? ? C1114 1.3314(8) .0416(3) .56985(18) .072(5) Uani ? ? 1.00000 ? ? C1115 1.3678(7) .0880(3) .54664(19) .065(5) Uani ? ? 1.00000 ? ? C1116 1.2830(6) .1374(3) .53912(16) .047(4) Uani ? ? 1.00000 ? ? C1121 .9211(6) .1594(3) .52197(16) .040(4) Uani ? ? 1.00000 ? ? C1122 .8062(6) .1880(3) .51305(18) .054(5) Uani ? ? 1.00000 ? ? C1123 .7089(7) .1544(3) .4960(2) .071(5) Uani ? ? 1.00000 ? ? C1124 .7239(7) .0914(3) .4875(2) .078(6) Uani ? ? 1.00000 ? ? C1125 .8367(7) .0621(3) .4960(2) .071(5) Uani ? ? 1.00000 ? ? C1126 .9350(7) .0957(3) .51256(19) .058(5) Uani ? ? 1.00000 ? ? C1131 .9897(6) .2310(3) .58535(16) .044(4) Uani ? ? 1.00000 ? ? C1132 .8819(7) .2687(3) .58696(17) .057(5) Uani ? ? 1.00000 ? ? C1133 .8340(7) .2895(4) .61941(19) .068(5) Uani ? ? 1.00000 ? ? C1134 .8948(8) .2732(4) .65054(19) .074(6) Uani ? ? 1.00000 ? ? C1135 1.0040(8) .2377(4) .64914(17) .070(5) Uani ? ? 1.00000 ? ? C1136 1.0527(7) .2170(3) .61730(17) .056(5) Uani ? ? 1.00000 ? ? C101 1.3024(6) .3123(3) .54644(17) .047(4) Uani ? ? 1.00000 ? ? C1011 1.3589(8) .2800(4) .57896(19) .075(6) Uani ? ? 1.00000 ? ? C102 1.3558(6) .3143(3) .51237(17) .043(4) Uani ? ? 1.00000 ? ? C1021 1.4751(7) .2789(3) .5009(2) .065(5) Uani ? ? 1.00000 ? ? C103 1.2882(6) .3602(3) .49264(17) .045(4) Uani ? ? 1.00000 ? ? C1031 1.3239(8) .3834(4) .4563(2) .075(6) Uani ? ? 1.00000 ? ? C104 1.1936(6) .3877(3) .51413(18) .050(4) Uani ? ? 1.00000 ? ? C1041 1.1063(8) .4426(3) .5045(2) .084(6) Uani ? ? 1.00000 ? ? C105 1.1992(6) .3585(3) .54799(18) .051(4) Uani ? ? 1.00000 ? ? C1051 1.1296(8) .3798(4) .5807(2) .081(6) Uani ? ? 1.00000 ? ? Ru2 .51089(5) .92462(2) .259350(10) .0373(3) Uani ? ? 1.00000 ? ? C21 .4934(6) .8612(3) .20979(15) .041(4) Uani ? ? 1.00000 ? ? C211 .6046(6) .8396(3) .18945(15) .045(4) Uani ? ? 1.00000 ? ? C212 .6414(7) .7758(4) .19240(19) .069(5) Uani ? ? 1.00000 ? ? C213 .7484(9) .7533(4) .1750(2) .096(7) Uani ? ? 1.00000 ? ? C214 .8200(8) .7914(5) .1538(2) .099(7) Uani ? ? 1.00000 ? ? C215 .7819(8) .8541(5) .1490(2) .092(7) Uani ? ? 1.00000 ? ? C216 .6750(7) .8782(4) .16717(18) .068(5) Uani ? ? 1.00000 ? ? C22 .4349(6) .9226(3) .20647(16) .046(4) Uani ? ? 1.00000 ? ? C23 .3459(6) .9451(3) .23215(16) .041(4) Uani ? ? 1.00000 ? ? C24 .2330(6) .9760(3) .23030(16) .044(4) Uani ? ? 1.00000 ? ? C241 .1551(6) .9814(3) .19689(18) .053(4) Uani ? ? 1.00000 ? ? C242 .1670(7) .9369(4) .1698(2) .072(5) Uani ? ? 1.00000 ? ? C243 .0974(8) .9422(4) .1385(2) .082(6) Uani ? ? 1.00000 ? ? C244 .0131(8) .9922(4) .1336(2) .080(6) Uani ? ? 1.00000 ? ? C245 -.0032(7) 1.0350(4) .1599(2) .071(5) Uani ? ? 1.00000 ? ? C246 .0666(7) 1.0306(3) .19157(19) .064(5) Uani ? ? 1.00000 ? ? C25 .1772(6) 1.0045(3) .26146(18) .054(5) Uani ? ? 1.00000 ? ? C26 .1224(7) 1.0296(3) .28557(19) .060(5) Uani ? ? 1.00000 ? ? C261 .0549(6) 1.0573(3) .31504(18) .052(4) Uani ? ? 1.00000 ? ? C262 -.0759(7) 1.0613(3) .31497(18) .057(5) Uani ? ? 1.00000 ? ? C263 -.1440(8) 1.0875(3) .3428(2) .071(5) Uani ? ? 1.00000 ? ? C264 -.0765(9) 1.1107(4) .3715(2) .083(6) Uani ? ? 1.00000 ? ? C265 .0523(9) 1.1077(4) .3721(2) .090(7) Uani ? ? 1.00000 ? ? C266 .1209(7) 1.0821(4) .3444(2) .079(6) Uani ? ? 1.00000 ? ? P21 .41997(17) .83856(8) .28906(4) .0407(10) Uani ? ? 1.00000 ? ? C2111 .5294(6) .7712(3) .29892(16) .044(4) Uani ? ? 1.00000 ? ? C2112 .4922(7) .7210(3) .32127(17) .060(5) Uani ? ? 1.00000 ? ? C2113 .5738(8) .6703(3) .3268(2) .077(6) Uani ? ? 1.00000 ? ? C2114 .6906(8) .6674(4) .3100(2) .081(6) Uani ? ? 1.00000 ? ? C2115 .7273(7) .7155(4) .2873(2) .077(6) Uani ? ? 1.00000 ? ? C2116 .6470(6) .7680(3) .28199(17) .053(5) Uani ? ? 1.00000 ? ? C2121 .2885(6) .7943(3) .26658(16) .043(4) Uani ? ? 1.00000 ? ? C2122 .1714(7) .8216(3) .2585(2) .068(5) Uani ? ? 1.00000 ? ? C2123 .0772(7) .7896(4) .2390(2) .086(6) Uani ? ? 1.00000 ? ? C2124 .1003(8) .7288(4) .2276(2) .081(6) Uani ? ? 1.00000 ? ? C2125 .2159(7) .7003(3) .2346(2) .076(6) Uani ? ? 1.00000 ? ? C2126 .3086(7) .7329(3) .25393(19) .060(5) Uani ? ? 1.00000 ? ? C2131 .3537(6) .8587(3) .33319(16) .045(4) Uani ? ? 1.00000 ? ? C2132 .2476(7) .8978(3) .33498(18) .061(5) Uani ? ? 1.00000 ? ? C2133 .1988(8) .9175(4) .3672(2) .075(6) Uani ? ? 1.00000 ? ? C2134 .2583(8) .8982(4) .39887(19) .076(6) Uani ? ? 1.00000 ? ? C2135 .3642(8) .8596(4) .39701(18) .069(5) Uani ? ? 1.00000 ? ? C2136 .4143(7) .8399(3) .36480(17) .059(5) Uani ? ? 1.00000 ? ? C201 .6718(6) .9412(3) .29831(16) .046(4) Uani ? ? 1.00000 ? ? C2011 .7316(8) .8996(3) .3268(2) .071(5) Uani ? ? 1.00000 ? ? C202 .7219(6) .9526(3) .26371(17) .047(4) Uani ? ? 1.00000 ? ? C2021 .8361(7) .9189(4) .2487(2) .071(5) Uani ? ? 1.00000 ? ? C203 .6516(6) 1.0030(3) .24871(16) .049(4) Uani ? ? 1.00000 ? ? C2031 .6818(8) 1.0358(3) .21374(19) .073(6) Uani ? ? 1.00000 ? ? C204 .5607(6) 1.0252(3) .27347(16) .043(4) Uani ? ? 1.00000 ? ? C2041 .4733(8) 1.0827(3) .2695(2) .068(5) Uani ? ? 1.00000 ? ? C205 .5690(6) .9869(3) .30484(16) .044(4) Uani ? ? 1.00000 ? ? C2051 .5048(7) 1.0009(3) .33890(18) .064(5) Uani ? ? 1.00000 ? ? H112 1.22072 .09086 .46757 .05500 Uiso ? ? 1.00000 ? ? H113 1.38895 .03924 .43806 .09900 Uiso ? ? 1.00000 ? ? H114 1.53325 .09808 .40436 .10400 Uiso ? ? 1.00000 ? ? H115 1.49387 .20624 .39243 .09600 Uiso ? ? 1.00000 ? ? H116 1.31834 .25796 .42011 .07300 Uiso ? ? 1.00000 ? ? H11 1.06057 .17872 .47369 .06400 Uiso ? ? 1.00000 ? ? H12 1.12854 .29515 .43341 .07000 Uiso ? ? 1.00000 ? ? H142 .91131 .24665 .41438 .08200 Uiso ? ? 1.00000 ? ? H143 .79443 .23734 .36041 .09300 Uiso ? ? 1.00000 ? ? H144 .61612 .30384 .34975 .08900 Uiso ? ? 1.00000 ? ? H145 .55017 .37634 .39277 .09100 Uiso ? ? 1.00000 ? ? H146 .66752 .38733 .44666 .06300 Uiso ? ? 1.00000 ? ? H162 .51321 .42976 .51529 .08000 Uiso ? ? 1.00000 ? ? H163 .38248 .47636 .55996 .09400 Uiso ? ? 1.00000 ? ? H164 .47046 .49459 .61674 .10500 Uiso ? ? 1.00000 ? ? H165 .68255 .47264 .62835 .11400 Uiso ? ? 1.00000 ? ? H166 .81416 .42362 .58494 .07500 Uiso ? ? 1.00000 ? ? H1112 1.04186 .09271 .58870 .07700 Uiso ? ? 1.00000 ? ? H1113 1.19147 .00783 .60088 .08500 Uiso ? ? 1.00000 ? ? H1114 1.39453 .00762 .57507 .08500 Uiso ? ? 1.00000 ? ? H1115 1.45331 .08670 .53486 .08000 Uiso ? ? 1.00000 ? ? H1116 1.31042 .17116 .52276 .05900 Uiso ? ? 1.00000 ? ? H1122 .79482 .23337 .51859 .07000 Uiso ? ? 1.00000 ? ? H1123 .62829 .17642 .48954 .09100 Uiso ? ? 1.00000 ? ? H1124 .65348 .06784 .47529 .09600 Uiso ? ? 1.00000 ? ? H1125 .84929 .01704 .49010 .08600 Uiso ? ? 1.00000 ? ? H1126 1.01745 .07465 .51760 .07000 Uiso ? ? 1.00000 ? ? H1132 .83861 .28112 .56463 .07500 Uiso ? ? 1.00000 ? ? H1133 .75587 .31647 .62022 .08700 Uiso ? ? 1.00000 ? ? H1134 .85929 .28718 .67348 .09100 Uiso ? ? 1.00000 ? ? H1135 1.04688 .22558 .67141 .08600 Uiso ? ? 1.00000 ? ? H1136 1.13387 .19302 .61656 .06900 Uiso ? ? 1.00000 ? ? H1011a 1.42235 .24377 .56549 .11100 Uiso ? ? 1.00000 ? ? H1011b 1.29689 .25906 .59347 .11100 Uiso ? ? 1.00000 ? ? H1011c 1.41016 .30738 .59379 .11100 Uiso ? ? 1.00000 ? ? H1021a 1.47941 .24086 .51316 .08900 Uiso ? ? 1.00000 ? ? H1021b 1.55079 .30219 .50734 .08900 Uiso ? ? 1.00000 ? ? H1021c 1.47429 .26980 .47672 .08900 Uiso ? ? 1.00000 ? ? H1031a 1.38334 .35538 .44112 .10600 Uiso ? ? 1.00000 ? ? H1031b 1.36535 .42450 .45769 .10600 Uiso ? ? 1.00000 ? ? H1031c 1.24668 .38921 .44197 .10600 Uiso ? ? 1.00000 ? ? H1041a 1.15977 .48093 .49461 .11600 Uiso ? ? 1.00000 ? ? H1041b 1.06053 .45738 .52501 .11600 Uiso ? ? 1.00000 ? ? H1041c 1.04492 .43037 .48681 .11600 Uiso ? ? 1.00000 ? ? H1051a 1.17903 .41323 .59390 .11500 Uiso ? ? 1.00000 ? ? H1051b 1.11709 .34433 .59685 .11500 Uiso ? ? 1.00000 ? ? H1051c 1.04626 .39682 .57515 .11500 Uiso ? ? 1.00000 ? ? H212 .58866 .74555 .20700 .08800 Uiso ? ? 1.00000 ? ? H213 .77558 .70881 .17736 .11500 Uiso ? ? 1.00000 ? ? H214 .89560 .77559 .14194 .12000 Uiso ? ? 1.00000 ? ? H215 .83216 .88186 .13317 .11500 Uiso ? ? 1.00000 ? ? H216 .65054 .92377 .16343 .09100 Uiso ? ? 1.00000 ? ? H21 .40953 .82923 .21754 .05300 Uiso ? ? 1.00000 ? ? H22 .47226 .96183 .19091 .05600 Uiso ? ? 1.00000 ? ? H242 .22764 .89965 .17321 .09100 Uiso ? ? 1.00000 ? ? H243 .10795 .91044 .11901 .10100 Uiso ? ? 1.00000 ? ? H244 -.03590 .99694 .11139 .09500 Uiso ? ? 1.00000 ? ? H245 -.06604 1.06987 .15631 .08600 Uiso ? ? 1.00000 ? ? H246 .05246 1.06227 .21061 .08100 Uiso ? ? 1.00000 ? ? H262 -.12339 1.04534 .29365 .07100 Uiso ? ? 1.00000 ? ? H263 -.23902 1.08860 .34234 .09100 Uiso ? ? 1.00000 ? ? H264 -.12319 1.12916 .39164 .10100 Uiso ? ? 1.00000 ? ? H265 .09549 1.12481 .39292 .11400 Uiso ? ? 1.00000 ? ? H266 .21539 1.08182 .34549 .09500 Uiso ? ? 1.00000 ? ? H2112 .40661 .72158 .33332 .07800 Uiso ? ? 1.00000 ? ? H2113 .55000 .63549 .34283 .09500 Uiso ? ? 1.00000 ? ? H2114 .74794 .63103 .31483 .09700 Uiso ? ? 1.00000 ? ? H2115 .81017 .71174 .27536 .09600 Uiso ? ? 1.00000 ? ? H2116 .67343 .80246 .26562 .07100 Uiso ? ? 1.00000 ? ? H2122 .15470 .86496 .26645 .08100 Uiso ? ? 1.00000 ? ? H2123 -.00436 .81034 .23301 .10400 Uiso ? ? 1.00000 ? ? H2124 .03443 .70600 .21366 .09500 Uiso ? ? 1.00000 ? ? H2125 .23166 .65751 .22571 .09300 Uiso ? ? 1.00000 ? ? H2126 .39183 .71147 .25895 .07800 Uiso ? ? 1.00000 ? ? H2132 .20781 .91236 .31301 .07700 Uiso ? ? 1.00000 ? ? H2133 .12156 .94528 .36808 .09600 Uiso ? ? 1.00000 ? ? H2134 .22657 .91121 .42224 .09500 Uiso ? ? 1.00000 ? ? H2135 .40661 .84504 .41922 .08500 Uiso ? ? 1.00000 ? ? H2136 .49284 .81269 .36402 .07800 Uiso ? ? 1.00000 ? ? H2011a .79260 .93001 .33821 .10400 Uiso ? ? 1.00000 ? ? H2011b .66867 .88475 .34404 .10400 Uiso ? ? 1.00000 ? ? H2011c .77446 .86275 .31776 .10400 Uiso ? ? 1.00000 ? ? H2021a .89462 .93349 .23027 .10500 Uiso ? ? 1.00000 ? ? H2021b .89348 .90921 .26832 .10500 Uiso ? ? 1.00000 ? ? H2021c .80623 .87819 .23949 .10500 Uiso ? ? 1.00000 ? ? H2031a .73416 1.01255 .19516 .10500 Uiso ? ? 1.00000 ? ? H2031b .60061 1.04664 .20172 .10500 Uiso ? ? 1.00000 ? ? H2031c .72490 1.07553 .21820 .10500 Uiso ? ? 1.00000 ? ? H2041a .38105 1.07397 .28286 .09600 Uiso ? ? 1.00000 ? ? H2041b .51216 1.12014 .28007 .09600 Uiso ? ? 1.00000 ? ? H2041c .45662 1.09218 .24499 .09600 Uiso ? ? 1.00000 ? ? H2051a .49478 .96154 .36080 .09600 Uiso ? ? 1.00000 ? ? H2051b .54733 1.03583 .35052 .09600 Uiso ? ? 1.00000 ? ? H2051c .41677 1.01436 .33425 .09600 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 .0412(3) .0276(3) .0357(3) .0059(3) -.0035(2) .0002(3) C11 .054(4) .035(4) .032(3) .006(3) -.005(3) .000(3) C111 .052(4) .045(4) .035(4) .011(3) -.005(3) -.009(3) C112 .085(6) .046(4) .049(4) .019(4) .011(4) .003(4) C113 .102(7) .061(5) .083(6) .042(5) -.002(5) -.016(5) C114 .089(6) .091(7) .073(6) .041(5) .009(5) -.028(5) C115 .075(6) .077(6) .073(6) .006(5) .018(5) -.014(5) C116 .066(5) .049(4) .064(5) .012(4) .011(4) -.008(4) C12 .053(4) .049(4) .029(4) .005(3) -.011(3) .001(3) C13 .040(4) .031(4) .040(4) .006(3) .004(3) .006(3) C14 .046(4) .032(4) .046(4) .002(3) -.001(3) .002(3) C141 .051(4) .040(4) .039(4) .008(3) -.005(3) .006(3) C142 .070(5) .066(5) .056(5) .023(4) -.029(4) -.003(4) C143 .086(6) .074(6) .056(5) .012(5) -.026(4) -.009(4) C144 .077(6) .090(6) .052(5) -.005(5) -.030(4) .016(4) C145 .063(5) .090(6) .064(5) .023(5) -.018(4) .022(5) C146 .058(5) .066(5) .048(4) .020(4) -.010(4) .007(4) C15 .050(4) .031(4) .049(4) .005(3) -.009(3) .006(3) C16 .049(4) .034(4) .050(4) .005(3) -.002(3) .001(3) C161 .052(4) .031(4) .057(4) .000(3) -.001(3) -.005(3) C162 .049(4) .048(5) .091(6) .001(4) -.003(4) -.020(4) C163 .053(5) .055(5) .125(7) -.002(4) .020(5) -.017(5) C164 .107(7) .060(5) .089(6) .004(5) .045(5) -.008(5) C165 .125(8) .095(7) .055(5) .025(6) .012(5) -.016(5) C166 .075(5) .069(6) .062(5) .016(5) -.006(4) -.011(4) P11 .0463(10) .0306(10) .0372(10) .0046(8) -.0035(8) .0006(8) C1111 .053(4) .039(4) .030(3) .001(3) -.011(3) -.001(3) C1112 .074(5) .046(4) .047(4) .003(4) -.010(4) .005(4) C1113 .118(7) .042(4) .043(4) .013(4) -.016(4) .008(4) C1114 .110(7) .048(5) .058(5) .039(5) -.036(5) -.022(4) C1115 .067(5) .058(5) .069(5) .019(4) -.022(4) -.015(4) C1116 .056(4) .037(4) .048(4) .008(3) -.011(3) -.004(3) C1121 .047(4) .032(4) .042(4) .001(3) -.000(3) .001(3) C1122 .055(5) .040(4) .066(5) .001(4) -.001(4) -.007(4) C1123 .064(5) .053(5) .094(6) .018(4) -.018(5) -.023(5) C1124 .067(5) .059(5) .107(7) .003(4) -.029(5) -.036(5) C1125 .083(6) .040(4) .089(6) .005(4) -.022(5) -.025(4) C1126 .060(5) .042(4) .071(5) .016(4) -.014(4) -.016(4) C1131 .056(4) .036(4) .039(4) -.004(3) -.001(3) -.001(3) C1132 .074(5) .049(5) .048(4) .013(4) .004(4) -.006(4) C1133 .078(6) .061(5) .065(5) .006(5) .017(4) -.009(4) C1134 .100(7) .067(6) .054(5) -.017(5) .023(5) -.015(4) C1135 .105(7) .071(5) .033(4) -.006(5) .002(4) -.003(4) C1136 .063(5) .056(5) .048(4) .001(4) -.002(4) -.005(4) C101 .052(4) .038(4) .052(4) -.004(3) -.017(4) -.002(3) C1011 .092(6) .069(5) .063(5) -.007(5) -.038(5) .001(4) C102 .045(4) .022(3) .061(5) .002(3) .001(3) -.002(3) C1021 .055(5) .060(5) .080(5) .012(4) -.001(4) -.005(4) C103 .050(4) .030(4) .056(4) -.005(3) .000(3) .003(3) C1031 .089(6) .070(6) .068(5) -.024(5) .001(5) .019(5) C104 .049(4) .025(4) .076(5) -.002(3) -.011(4) .006(3) C1041 .077(6) .027(4) .147(8) .011(4) -.018(6) .008(5) C105 .051(4) .038(4) .064(5) -.005(3) .000(4) -.019(4) C1051 .088(6) .065(6) .091(6) -.015(5) .029(5) -.039(5) Ru2 .0440(3) .0338(3) .0340(3) .0002(3) -.0058(2) -.0016(3) C21 .046(4) .045(4) .031(4) .002(3) -.011(3) -.006(3) C211 .046(4) .058(5) .031(4) -.003(3) -.006(3) -.010(3) C212 .074(5) .070(6) .062(5) .010(5) .000(4) -.015(4) C213 .104(7) .108(7) .075(6) .046(6) .001(5) -.022(6) C214 .071(6) .152(9) .075(6) .025(6) .006(5) -.036(6) C215 .084(6) .127(8) .064(6) -.022(6) .017(5) -.019(6) C216 .070(5) .082(6) .052(5) -.011(5) .002(4) -.011(4) C22 .055(4) .043(4) .039(4) .001(3) -.019(3) .008(3) C23 .043(4) .039(4) .042(4) -.005(3) -.001(3) .004(3) C24 .044(4) .040(4) .049(4) .004(3) -.005(3) -.002(3) C241 .044(4) .046(4) .070(5) .007(3) -.009(4) .003(4) C242 .075(6) .068(6) .074(5) .022(5) -.024(4) -.016(5) C243 .075(6) .100(7) .069(6) .013(5) -.022(5) -.010(5) C244 .074(6) .096(7) .069(6) -.004(5) -.025(5) .026(5) C245 .063(5) .075(6) .073(5) .005(4) -.016(4) .032(5) C246 .068(5) .047(5) .076(5) -.000(4) -.002(4) .010(4) C25 .046(4) .043(4) .074(5) .003(3) -.013(4) .005(4) C26 .060(5) .050(5) .069(5) .006(4) -.010(4) .004(4) C261 .050(4) .040(4) .066(5) .005(3) -.012(4) -.003(4) C262 .067(5) .040(4) .064(5) -.001(4) -.006(4) -.003(4) C263 .079(6) .058(5) .077(6) .001(4) .013(5) -.001(4) C264 .126(8) .054(5) .067(6) .010(5) .012(5) .003(4) C265 .126(8) .081(6) .064(6) .008(6) -.027(5) -.029(5) C266 .073(6) .079(6) .085(6) .001(5) -.022(5) -.020(5) P21 .0472(11) .0361(10) .0387(10) .0017(8) -.0021(8) -.0024(8) C2111 .055(4) .036(4) .041(4) .004(3) -.014(3) -.005(3) C2112 .088(6) .043(4) .048(4) .001(4) -.010(4) -.001(4) C2113 .117(7) .045(5) .068(5) .008(5) -.033(5) .009(4) C2114 .095(7) .060(5) .089(6) .029(5) -.033(5) -.010(5) C2115 .069(5) .069(6) .092(6) .018(5) -.018(5) -.021(5) C2116 .058(5) .047(4) .054(5) .002(4) -.009(4) -.008(4) C2121 .045(4) .036(4) .048(4) .000(3) -.000(3) -.009(3) C2122 .058(5) .049(5) .097(6) .006(4) -.013(5) -.017(4) C2123 .060(5) .065(6) .132(8) .007(5) -.034(5) -.024(6) C2124 .078(6) .069(6) .096(7) -.016(5) -.022(5) -.016(5) C2125 .070(5) .050(5) .108(7) -.000(4) -.027(5) -.023(5) C2126 .062(5) .056(5) .063(5) .012(4) -.013(4) -.014(4) C2131 .055(4) .036(4) .044(4) -.007(3) .007(3) -.003(3) C2132 .080(5) .057(5) .046(4) .008(4) .017(4) .003(4) C2133 .089(6) .061(5) .075(6) -.001(5) .029(5) -.001(5) C2134 .101(7) .074(6) .053(5) -.022(5) .026(5) -.013(4) C2135 .091(6) .076(6) .041(4) -.019(5) .002(4) -.002(4) C2136 .077(5) .051(5) .048(4) -.013(4) .000(4) -.008(4) C201 .053(4) .038(4) .045(4) -.002(3) -.014(3) -.005(3) C2011 .090(6) .055(5) .069(5) .005(4) -.042(5) -.007(4) C202 .040(4) .042(4) .059(4) -.006(3) -.010(3) -.008(3) C2021 .048(5) .079(6) .087(6) -.003(4) .005(4) -.028(5) C203 .056(4) .046(4) .045(4) -.013(4) .003(3) -.003(3) C2031 .096(6) .061(5) .061(5) -.025(5) .018(5) -.002(4) C204 .047(4) .032(4) .051(4) -.008(3) -.008(3) -.002(3) C2041 .087(6) .040(4) .076(5) .007(4) -.005(5) .004(4) C205 .056(4) .034(4) .043(4) -.005(3) -.009(3) -.010(3) C2051 .081(6) .061(5) .052(5) -.012(4) .002(4) -.014(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 C11 . . 2.305(6) ? Ru1 C12 . . 2.123(6) ? Ru1 C13 . . 2.029(6) ? Ru1 P11 . . 2.3106(17) ? Ru1 C101 . . 2.247(6) ? Ru1 C102 . . 2.256(6) ? Ru1 C103 . . 2.222(6) ? Ru1 C104 . . 2.220(6) ? Ru1 C105 . . 2.233(7) ? C11 C111 . . 1.448(9) ? C11 C12 . . 1.434(8) ? C11 H11 . . 1.086(6) ? C111 C112 . . 1.391(9) ? C111 C116 . . 1.389(9) ? C112 C113 . . 1.380(11) ? C112 H112 . . .983(7) ? C113 C114 . . 1.362(11) ? C113 H113 . . .979(8) ? C114 C115 . . 1.364(12) ? C114 H114 . . .968(8) ? C115 C116 . . 1.375(10) ? C115 H115 . . .974(8) ? C116 H116 . . .979(7) ? C12 C13 . . 1.408(8) ? C12 H12 . . 1.065(6) ? C13 C14 . . 1.339(8) ? C14 C141 . . 1.503(9) ? C14 C15 . . 1.431(9) ? C141 C142 . . 1.396(9) ? C141 C146 . . 1.377(9) ? C142 C143 . . 1.396(10) ? C142 H142 . . .975(7) ? C143 C144 . . 1.366(11) ? C143 H143 . . .972(7) ? C144 C145 . . 1.366(11) ? C144 H144 . . .980(7) ? C145 C146 . . 1.387(10) ? C145 H145 . . .971(7) ? C146 H146 . . .986(7) ? C15 C16 . . 1.193(9) ? C16 C161 . . 1.448(9) ? C161 C162 . . 1.365(9) ? C161 C166 . . 1.402(10) ? C162 C163 . . 1.394(11) ? C162 H162 . . .983(7) ? C163 C164 . . 1.377(12) ? C163 H163 . . .978(7) ? C164 C165 . . 1.327(13) ? C164 H164 . . .976(8) ? C165 C166 . . 1.378(11) ? C165 H165 . . .973(8) ? C166 H166 . . .987(7) ? P11 C1111 . . 1.844(6) ? P11 C1121 . . 1.850(6) ? P11 C1131 . . 1.846(6) ? C1111 C1112 . . 1.404(9) ? C1111 C1116 . . 1.361(9) ? C1112 C1113 . . 1.387(10) ? C1112 H1112 . . .985(7) ? C1113 C1114 . . 1.358(11) ? C1113 H1113 . . .967(7) ? C1114 C1115 . . 1.361(10) ? C1114 H1114 . . .985(8) ? C1115 C1116 . . 1.388(9) ? C1115 H1115 . . .995(7) ? C1116 H1116 . . .979(6) ? C1121 C1122 . . 1.375(9) ? C1121 C1126 . . 1.387(9) ? C1122 C1123 . . 1.387(10) ? C1122 H1122 . . .979(6) ? C1123 C1124 . . 1.365(10) ? C1123 H1123 . . .984(7) ? C1124 C1125 . . 1.359(11) ? C1124 H1124 . . .993(8) ? C1125 C1126 . . 1.386(10) ? C1125 H1125 . . .977(7) ? C1126 H1126 . . .980(7) ? C1131 C1132 . . 1.372(9) ? C1131 C1136 . . 1.396(9) ? C1132 C1133 . . 1.390(10) ? C1132 H1132 . . .985(7) ? C1133 C1134 . . 1.370(10) ? C1133 H1133 . . .989(8) ? C1134 C1135 . . 1.357(11) ? C1134 H1134 . . .984(7) ? C1135 C1136 . . 1.372(9) ? C1135 H1135 . . .980(7) ? C1136 H1136 . . .982(7) ? C101 C1011 . . 1.513(10) ? C101 C102 . . 1.399(9) ? C101 C105 . . 1.446(9) ? C1011 H1011a . . 1.127(8) ? C1011 H1011b . . .953(8) ? C1011 H1011c . . .958(8) ? C102 C1021 . . 1.508(9) ? C102 C103 . . 1.401(9) ? C1021 H1021a . . .920(7) ? C1021 H1021b . . .955(7) ? C1021 H1021c . . .929(8) ? C103 C1031 . . 1.499(10) ? C103 C104 . . 1.399(9) ? C1031 H1031a . . 1.026(8) ? C1031 H1031b . . .964(8) ? C1031 H1031c . . .971(8) ? C104 C1041 . . 1.506(10) ? C104 C105 . . 1.413(9) ? C1041 H1041a . . 1.045(7) ? C1041 H1041b . . .958(9) ? C1041 H1041c . . .955(8) ? C105 C1051 . . 1.498(11) ? C1051 H1051a . . .998(8) ? C1051 H1051b . . .968(8) ? C1051 H1051c . . .958(8) ? Ru2 C21 . . 2.294(6) ? Ru2 C22 . . 2.136(6) ? Ru2 C23 . . 2.037(6) ? Ru2 P21 . . 2.3226(18) ? Ru2 C201 . . 2.243(6) ? Ru2 C202 . . 2.273(6) ? Ru2 C203 . . 2.235(6) ? Ru2 C204 . . 2.231(6) ? Ru2 C205 . . 2.231(6) ? C21 C211 . . 1.461(8) ? C21 C22 . . 1.426(9) ? C21 H21 . . 1.138(6) ? C211 C212 . . 1.393(10) ? C211 C216 . . 1.376(10) ? C212 C213 . . 1.376(12) ? C212 H212 . . 1.003(7) ? C213 C214 . . 1.352(13) ? C213 H213 . . .977(9) ? C214 C215 . . 1.382(14) ? C214 H214 . . .963(9) ? C215 C216 . . 1.400(11) ? C215 H215 . . .985(9) ? C216 H216 . . .998(8) ? C22 C23 . . 1.421(9) ? C22 H22 . . 1.082(6) ? C23 C24 . . 1.341(8) ? C24 C241 . . 1.494(9) ? C24 C25 . . 1.439(9) ? C241 C242 . . 1.385(10) ? C241 C246 . . 1.396(10) ? C242 C243 . . 1.383(11) ? C242 H242 . . 1.011(8) ? C243 C244 . . 1.375(12) ? C243 H243 . . .995(8) ? C244 C245 . . 1.347(11) ? C244 H244 . . .980(8) ? C245 C246 . . 1.394(10) ? C245 H245 . . .988(7) ? C246 H246 . . .987(7) ? C25 C26 . . 1.194(10) ? C26 C261 . . 1.436(10) ? C261 C262 . . 1.362(10) ? C261 C266 . . 1.397(10) ? C262 C263 . . 1.379(10) ? C262 H262 . . .996(7) ? C263 C264 . . 1.373(11) ? C263 H263 . . .987(8) ? C264 C265 . . 1.339(13) ? C264 H264 . . .982(8) ? C265 C266 . . 1.373(12) ? C265 H265 . . .969(8) ? C266 H266 . . .982(8) ? P21 C2111 . . 1.848(6) ? P21 C2121 . . 1.850(6) ? P21 C2131 . . 1.848(6) ? C2111 C2112 . . 1.400(9) ? C2111 C2116 . . 1.382(9) ? C2112 C2113 . . 1.374(10) ? C2112 H2112 . . 1.000(7) ? C2113 C2114 . . 1.371(12) ? C2113 H2113 . . .978(7) ? C2114 C2115 . . 1.375(11) ? C2114 H2114 . . .983(8) ? C2115 C2116 . . 1.393(10) ? C2115 H2115 . . .977(8) ? C2116 H2116 . . .988(6) ? C2121 C2122 . . 1.376(9) ? C2121 C2126 . . 1.387(9) ? C2122 C2123 . . 1.390(11) ? C2122 H2122 . . .972(7) ? C2123 C2124 . . 1.365(11) ? C2123 H2123 . . .977(8) ? C2124 C2125 . . 1.365(11) ? C2124 H2124 . . .983(8) ? C2125 C2126 . . 1.382(10) ? C2125 H2125 . . .971(7) ? C2126 H2126 . . .991(7) ? C2131 C2132 . . 1.374(10) ? C2131 C2136 . . 1.398(9) ? C2132 C2133 . . 1.380(10) ? C2132 H2132 . . .971(7) ? C2133 C2134 . . 1.398(11) ? C2133 H2133 . . .991(8) ? C2134 C2135 . . 1.367(11) ? C2134 H2134 . . .979(7) ? C2135 C2136 . . 1.383(10) ? C2135 H2135 . . .990(7) ? C2136 H2136 . . .995(7) ? C201 C2011 . . 1.510(10) ? C201 C202 . . 1.424(9) ? C201 C205 . . 1.456(9) ? C2011 H2011a . . .994(8) ? C2011 H2011b . . .974(8) ? C2011 H2011c . . .955(7) ? C202 C2021 . . 1.493(9) ? C202 C203 . . 1.400(9) ? C2021 H2021a . . .974(7) ? C2021 H2021b . . .967(7) ? C2021 H2021c . . .970(8) ? C203 C2031 . . 1.518(9) ? C203 C204 . . 1.409(9) ? C2031 H2031a . . 1.012(8) ? C2031 H2031b . . .981(8) ? C2031 H2031c . . .958(8) ? C204 C2041 . . 1.513(9) ? C204 C205 . . 1.428(8) ? C2041 H2041a . . 1.100(8) ? C2041 H2041b . . .966(7) ? C2041 H2041c . . .957(7) ? C205 C2051 . . 1.476(9) ? C2051 H2051a . . 1.170(7) ? C2051 H2051b . . .958(7) ? C2051 H2051c . . .972(7) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C11 Ru1 C12 . . . 37.5(2) ? C11 Ru1 C13 . . . 68.7(2) ? C11 Ru1 P11 . . . 83.67(15) ? C11 Ru1 C101 . . . 132.5(2) ? C11 Ru1 C102 . . . 106.7(2) ? C11 Ru1 C103 . . . 109.9(2) ? C11 Ru1 C104 . . . 139.9(2) ? C11 Ru1 C105 . . . 168.6(2) ? C12 Ru1 C13 . . . 39.6(2) ? C12 Ru1 P11 . . . 106.69(17) ? C12 Ru1 C101 . . . 150.7(2) ? C12 Ru1 C102 . . . 114.5(2) ? C12 Ru1 C103 . . . 94.4(2) ? C12 Ru1 C104 . . . 108.8(2) ? C12 Ru1 C105 . . . 145.2(2) ? C13 Ru1 P11 . . . 93.82(17) ? C13 Ru1 C101 . . . 157.2(2) ? C13 Ru1 C102 . . . 142.2(2) ? C13 Ru1 C103 . . . 107.7(2) ? C13 Ru1 C104 . . . 97.1(2) ? C13 Ru1 C105 . . . 120.2(2) ? P11 Ru1 C101 . . . 96.69(17) ? P11 Ru1 C102 . . . 123.51(16) ? P11 Ru1 C103 . . . 157.44(17) ? P11 Ru1 C104 . . . 135.86(18) ? P11 Ru1 C105 . . . 102.02(18) ? C101 Ru1 C102 . . . 36.2(2) ? C101 Ru1 C103 . . . 60.8(2) ? C101 Ru1 C104 . . . 61.6(2) ? C101 Ru1 C105 . . . 37.6(2) ? C102 Ru1 C103 . . . 36.5(2) ? C102 Ru1 C104 . . . 61.3(2) ? C102 Ru1 C105 . . . 61.8(2) ? C103 Ru1 C104 . . . 36.7(2) ? C103 Ru1 C105 . . . 61.6(2) ? C104 Ru1 C105 . . . 37.0(2) ? Ru1 C11 C111 . . . 124.9(4) ? Ru1 C11 C12 . . . 64.4(3) ? Ru1 C11 H11 . . . 99.8(4) ? C111 C11 C12 . . . 124.6(5) ? C111 C11 H11 . . . 121.1(5) ? C12 C11 H11 . . . 107.6(5) ? C11 C111 C112 . . . 119.6(6) ? C11 C111 C116 . . . 125.2(6) ? C112 C111 C116 . . . 115.2(6) ? C111 C112 C113 . . . 122.5(6) ? C111 C112 H112 . . . 118.6(7) ? C113 C112 H112 . . . 118.8(7) ? C112 C113 C114 . . . 119.7(7) ? C112 C113 H113 . . . 119.6(8) ? C114 C113 H113 . . . 120.7(8) ? C113 C114 C115 . . . 120.0(8) ? C113 C114 H114 . . . 118.3(8) ? C115 C114 H114 . . . 121.8(8) ? C114 C115 C116 . . . 119.8(7) ? C114 C115 H115 . . . 118.7(8) ? C116 C115 H115 . . . 121.5(8) ? C111 C116 C115 . . . 122.7(7) ? C111 C116 H116 . . . 117.8(6) ? C115 C116 H116 . . . 119.5(7) ? Ru1 C12 C11 . . . 78.1(3) ? Ru1 C12 C13 . . . 66.6(3) ? Ru1 C12 H12 . . . 118.7(4) ? C11 C12 C13 . . . 119.6(5) ? C11 C12 H12 . . . 117.2(5) ? C13 C12 H12 . . . 122.5(6) ? Ru1 C13 C12 . . . 73.8(3) ? Ru1 C13 C14 . . . 149.9(5) ? C12 C13 C14 . . . 134.1(6) ? C13 C14 C141 . . . 124.0(5) ? C13 C14 C15 . . . 120.6(6) ? C141 C14 C15 . . . 115.3(5) ? C14 C141 C142 . . . 120.6(6) ? C14 C141 C146 . . . 122.0(6) ? C142 C141 C146 . . . 117.4(6) ? C141 C142 C143 . . . 121.0(7) ? C141 C142 H142 . . . 119.7(6) ? C143 C142 H142 . . . 119.3(7) ? C142 C143 C144 . . . 119.4(7) ? C142 C143 H143 . . . 120.6(7) ? C144 C143 H143 . . . 120.0(7) ? C143 C144 C145 . . . 120.8(7) ? C143 C144 H144 . . . 120.5(7) ? C145 C144 H144 . . . 118.7(7) ? C144 C145 C146 . . . 119.5(7) ? C144 C145 H145 . . . 120.1(7) ? C146 C145 H145 . . . 120.4(7) ? C141 C146 C145 . . . 121.9(6) ? C141 C146 H146 . . . 118.3(6) ? C145 C146 H146 . . . 119.9(7) ? C14 C15 C16 . . . 176.6(7) ? C15 C16 C161 . . . 176.3(7) ? C16 C161 C162 . . . 122.4(6) ? C16 C161 C166 . . . 120.4(6) ? C162 C161 C166 . . . 117.1(6) ? C161 C162 C163 . . . 121.9(7) ? C161 C162 H162 . . . 118.7(7) ? C163 C162 H162 . . . 119.4(7) ? C162 C163 C164 . . . 118.6(7) ? C162 C163 H163 . . . 120.6(8) ? C164 C163 H163 . . . 120.8(8) ? C163 C164 C165 . . . 120.8(8) ? C163 C164 H164 . . . 118.8(8) ? C165 C164 H164 . . . 120.3(8) ? C164 C165 C166 . . . 121.0(7) ? C164 C165 H165 . . . 118.8(8) ? C166 C165 H165 . . . 120.1(9) ? C161 C166 C165 . . . 120.5(7) ? C161 C166 H166 . . . 118.9(7) ? C165 C166 H166 . . . 120.6(7) ? Ru1 P11 C1111 . . . 114.2(2) ? Ru1 P11 C1121 . . . 117.8(2) ? Ru1 P11 C1131 . . . 116.9(2) ? C1111 P11 C1121 . . . 99.9(3) ? C1111 P11 C1131 . . . 102.2(3) ? C1121 P11 C1131 . . . 103.4(3) ? P11 C1111 C1112 . . . 121.9(5) ? P11 C1111 C1116 . . . 119.5(5) ? C1112 C1111 C1116 . . . 118.4(6) ? C1111 C1112 C1113 . . . 119.3(6) ? C1111 C1112 H1112 . . . 120.1(6) ? C1113 C1112 H1112 . . . 120.6(6) ? C1112 C1113 C1114 . . . 120.5(6) ? C1112 C1113 H1113 . . . 122.1(8) ? C1114 C1113 H1113 . . . 117.4(7) ? C1113 C1114 C1115 . . . 120.9(7) ? C1113 C1114 H1114 . . . 122.0(7) ? C1115 C1114 H1114 . . . 117.1(7) ? C1114 C1115 C1116 . . . 119.0(7) ? C1114 C1115 H1115 . . . 121.3(7) ? C1116 C1115 H1115 . . . 119.7(7) ? C1111 C1116 C1115 . . . 121.8(6) ? C1111 C1116 H1116 . . . 119.6(6) ? C1115 C1116 H1116 . . . 118.6(6) ? P11 C1121 C1122 . . . 120.9(4) ? P11 C1121 C1126 . . . 122.2(5) ? C1122 C1121 C1126 . . . 116.6(6) ? C1121 C1122 C1123 . . . 121.5(6) ? C1121 C1122 H1122 . . . 118.5(6) ? C1123 C1122 H1122 . . . 120.1(6) ? C1122 C1123 C1124 . . . 120.9(7) ? C1122 C1123 H1123 . . . 119.6(7) ? C1124 C1123 H1123 . . . 119.5(7) ? C1123 C1124 C1125 . . . 118.7(7) ? C1123 C1124 H1124 . . . 120.2(7) ? C1125 C1124 H1124 . . . 121.0(7) ? C1124 C1125 C1126 . . . 120.6(6) ? C1124 C1125 H1125 . . . 120.0(7) ? C1126 C1125 H1125 . . . 119.4(7) ? C1121 C1126 C1125 . . . 121.7(6) ? C1121 C1126 H1126 . . . 118.3(6) ? C1125 C1126 H1126 . . . 120.0(6) ? P11 C1131 C1132 . . . 120.1(5) ? P11 C1131 C1136 . . . 122.2(5) ? C1132 C1131 C1136 . . . 117.5(6) ? C1131 C1132 C1133 . . . 121.0(6) ? C1131 C1132 H1132 . . . 118.9(6) ? C1133 C1132 H1132 . . . 120.1(7) ? C1132 C1133 C1134 . . . 120.4(7) ? C1132 C1133 H1133 . . . 120.2(7) ? C1134 C1133 H1133 . . . 119.4(7) ? C1133 C1134 C1135 . . . 119.0(7) ? C1133 C1134 H1134 . . . 120.1(8) ? C1135 C1134 H1134 . . . 120.9(7) ? C1134 C1135 C1136 . . . 121.2(7) ? C1134 C1135 H1135 . . . 119.0(7) ? C1136 C1135 H1135 . . . 119.8(8) ? C1131 C1136 C1135 . . . 120.8(6) ? C1131 C1136 H1136 . . . 118.8(6) ? C1135 C1136 H1136 . . . 120.4(7) ? Ru1 C101 C1011 . . . 133.4(5) ? Ru1 C101 C102 . . . 72.2(4) ? Ru1 C101 C105 . . . 70.6(4) ? C1011 C101 C102 . . . 126.8(6) ? C1011 C101 C105 . . . 123.4(6) ? C102 C101 C105 . . . 108.4(5) ? C101 C1011 H1011a . . . 99.4(5) ? C101 C1011 H1011b . . . 114.1(7) ? C101 C1011 H1011c . . . 114.5(7) ? H1011a C1011 H1011b . . . 110.2(7) ? H1011a C1011 H1011c . . . 109.9(7) ? H1011b C1011 H1011c . . . 108.5(7) ? Ru1 C102 C101 . . . 71.6(4) ? Ru1 C102 C1021 . . . 129.1(4) ? Ru1 C102 C103 . . . 70.4(4) ? C101 C102 C1021 . . . 125.3(6) ? C101 C102 C103 . . . 107.7(5) ? C1021 C102 C103 . . . 126.6(6) ? C102 C1021 H1021a . . . 108.6(6) ? C102 C1021 H1021b . . . 110.7(6) ? C102 C1021 H1021c . . . 112.1(7) ? H1021a C1021 H1021b . . . 106.1(7) ? H1021a C1021 H1021c . . . 108.3(7) ? H1021b C1021 H1021c . . . 110.8(7) ? Ru1 C103 C102 . . . 73.1(3) ? Ru1 C103 C1031 . . . 128.6(5) ? Ru1 C103 C104 . . . 71.6(4) ? C102 C103 C1031 . . . 125.4(6) ? C102 C103 C104 . . . 109.2(6) ? C1031 C103 C104 . . . 124.9(6) ? C103 C1031 H1031a . . . 118.4(7) ? C103 C1031 H1031b . . . 110.6(7) ? C103 C1031 H1031c . . . 109.8(7) ? H1031a C1031 H1031b . . . 105.7(7) ? H1031a C1031 H1031c . . . 105.1(7) ? H1031b C1031 H1031c . . . 106.6(7) ? Ru1 C104 C103 . . . 71.7(3) ? Ru1 C104 C1041 . . . 125.7(5) ? Ru1 C104 C105 . . . 72.0(4) ? C103 C104 C1041 . . . 126.8(6) ? C103 C104 C105 . . . 108.5(5) ? C1041 C104 C105 . . . 124.6(6) ? C104 C1041 H1041a . . . 110.5(7) ? C104 C1041 H1041b . . . 110.7(7) ? C104 C1041 H1041c . . . 111.2(6) ? H1041a C1041 H1041b . . . 107.8(6) ? H1041a C1041 H1041c . . . 108.1(8) ? H1041b C1041 H1041c . . . 108.4(8) ? Ru1 C105 C101 . . . 71.7(4) ? Ru1 C105 C104 . . . 71.0(4) ? Ru1 C105 C1051 . . . 130.7(5) ? C101 C105 C104 . . . 106.2(6) ? C101 C105 C1051 . . . 126.4(6) ? C104 C105 C1051 . . . 126.4(6) ? C105 C1051 H1051a . . . 111.5(7) ? C105 C1051 H1051b . . . 110.7(7) ? C105 C1051 H1051c . . . 111.7(7) ? H1051a C1051 H1051b . . . 107.3(8) ? H1051a C1051 H1051c . . . 108.1(7) ? H1051b C1051 H1051c . . . 107.3(8) ? C21 Ru2 C22 . . . 37.4(2) ? C21 Ru2 C23 . . . 69.6(2) ? C21 Ru2 P21 . . . 84.92(16) ? C21 Ru2 C201 . . . 132.5(2) ? C21 Ru2 C202 . . . 106.2(2) ? C21 Ru2 C203 . . . 109.2(2) ? C21 Ru2 C204 . . . 139.1(2) ? C21 Ru2 C205 . . . 168.7(2) ? C22 Ru2 C23 . . . 39.7(2) ? C22 Ru2 P21 . . . 106.44(17) ? C22 Ru2 C201 . . . 151.8(2) ? C22 Ru2 C202 . . . 115.1(2) ? C22 Ru2 C203 . . . 95.0(2) ? C22 Ru2 C204 . . . 108.9(2) ? C22 Ru2 C205 . . . 145.3(2) ? C23 Ru2 P21 . . . 93.54(17) ? C23 Ru2 C201 . . . 156.5(2) ? C23 Ru2 C202 . . . 142.2(2) ? C23 Ru2 C203 . . . 107.7(2) ? C23 Ru2 C204 . . . 96.5(2) ? C23 Ru2 C205 . . . 119.0(2) ? P21 Ru2 C201 . . . 96.26(16) ? P21 Ru2 C202 . . . 123.99(17) ? P21 Ru2 C203 . . . 157.42(16) ? P21 Ru2 C204 . . . 135.36(16) ? P21 Ru2 C205 . . . 101.14(16) ? C201 Ru2 C202 . . . 36.7(2) ? C201 Ru2 C203 . . . 61.2(2) ? C201 Ru2 C204 . . . 61.8(2) ? C201 Ru2 C205 . . . 38.0(2) ? C202 Ru2 C203 . . . 36.2(2) ? C202 Ru2 C204 . . . 61.2(2) ? C202 Ru2 C205 . . . 62.5(2) ? C203 Ru2 C204 . . . 36.8(2) ? C203 Ru2 C205 . . . 62.2(2) ? C204 Ru2 C205 . . . 37.3(2) ? Ru2 C21 C211 . . . 123.0(4) ? Ru2 C21 C22 . . . 65.3(3) ? Ru2 C21 H21 . . . 100.9(3) ? C211 C21 C22 . . . 124.8(5) ? C211 C21 H21 . . . 124.1(5) ? C22 C21 H21 . . . 103.0(5) ? C21 C211 C212 . . . 118.2(6) ? C21 C211 C216 . . . 124.2(6) ? C212 C211 C216 . . . 117.6(6) ? C211 C212 C213 . . . 120.8(7) ? C211 C212 H212 . . . 119.9(7) ? C213 C212 H212 . . . 119.3(7) ? C212 C213 C214 . . . 121.8(8) ? C212 C213 H213 . . . 121.1(8) ? C214 C213 H213 . . . 117.1(9) ? C213 C214 C215 . . . 118.5(8) ? C213 C214 H214 . . . 121.5(10) ? C215 C214 H214 . . . 119.9(9) ? C214 C215 C216 . . . 120.4(8) ? C214 C215 H215 . . . 119.1(8) ? C216 C215 H215 . . . 120.4(9) ? C211 C216 C215 . . . 120.7(7) ? C211 C216 H216 . . . 120.7(7) ? C215 C216 H216 . . . 118.6(7) ? Ru2 C22 C21 . . . 77.4(3) ? Ru2 C22 C23 . . . 66.4(3) ? Ru2 C22 H22 . . . 110.9(4) ? C21 C22 C23 . . . 121.2(5) ? C21 C22 H22 . . . 125.2(6) ? C23 C22 H22 . . . 110.6(5) ? Ru2 C23 C22 . . . 73.9(4) ? Ru2 C23 C24 . . . 149.4(5) ? C22 C23 C24 . . . 134.2(6) ? C23 C24 C241 . . . 123.3(6) ? C23 C24 C25 . . . 120.9(6) ? C241 C24 C25 . . . 115.8(5) ? C24 C241 C242 . . . 121.2(6) ? C24 C241 C246 . . . 121.9(6) ? C242 C241 C246 . . . 116.8(6) ? C241 C242 C243 . . . 121.6(7) ? C241 C242 H242 . . . 118.8(7) ? C243 C242 H242 . . . 119.5(7) ? C242 C243 C244 . . . 120.3(7) ? C242 C243 H243 . . . 120.9(8) ? C244 C243 H243 . . . 118.8(7) ? C243 C244 C245 . . . 119.3(7) ? C243 C244 H244 . . . 121.3(8) ? C245 C244 H244 . . . 119.4(8) ? C244 C245 C246 . . . 121.2(7) ? C244 C245 H245 . . . 118.5(7) ? C246 C245 H245 . . . 120.3(7) ? C241 C246 C245 . . . 120.7(7) ? C241 C246 H246 . . . 119.5(7) ? C245 C246 H246 . . . 119.8(7) ? C24 C25 C26 . . . 174.6(7) ? C25 C26 C261 . . . 177.7(7) ? C26 C261 C262 . . . 121.0(6) ? C26 C261 C266 . . . 121.4(6) ? C262 C261 C266 . . . 117.6(6) ? C261 C262 C263 . . . 122.6(7) ? C261 C262 H262 . . . 118.0(6) ? C263 C262 H262 . . . 119.3(7) ? C262 C263 C264 . . . 118.3(7) ? C262 C263 H263 . . . 120.9(7) ? C264 C263 H263 . . . 120.8(7) ? C263 C264 C265 . . . 120.2(7) ? C263 C264 H264 . . . 119.6(8) ? C265 C264 H264 . . . 120.2(8) ? C264 C265 C266 . . . 121.9(8) ? C264 C265 H265 . . . 117.0(8) ? C266 C265 H265 . . . 121.1(9) ? C261 C266 C265 . . . 119.3(7) ? C261 C266 H266 . . . 121.1(7) ? C265 C266 H266 . . . 119.6(8) ? Ru2 P21 C2111 . . . 115.9(2) ? Ru2 P21 C2121 . . . 118.0(2) ? Ru2 P21 C2131 . . . 114.1(2) ? C2111 P21 C2121 . . . 99.3(3) ? C2111 P21 C2131 . . . 103.0(3) ? C2121 P21 C2131 . . . 104.3(3) ? P21 C2111 C2112 . . . 121.4(5) ? P21 C2111 C2116 . . . 119.3(5) ? C2112 C2111 C2116 . . . 119.2(6) ? C2111 C2112 C2113 . . . 119.8(7) ? C2111 C2112 H2112 . . . 120.8(6) ? C2113 C2112 H2112 . . . 119.4(7) ? C2112 C2113 C2114 . . . 120.7(7) ? C2112 C2113 H2113 . . . 120.7(8) ? C2114 C2113 H2113 . . . 118.6(8) ? C2113 C2114 C2115 . . . 120.2(7) ? C2113 C2114 H2114 . . . 119.1(8) ? C2115 C2114 H2114 . . . 120.7(8) ? C2114 C2115 C2116 . . . 119.9(7) ? C2114 C2115 H2115 . . . 118.4(8) ? C2116 C2115 H2115 . . . 121.7(7) ? C2111 C2116 C2115 . . . 120.1(6) ? C2111 C2116 H2116 . . . 120.1(6) ? C2115 C2116 H2116 . . . 119.8(7) ? P21 C2121 C2122 . . . 122.9(5) ? P21 C2121 C2126 . . . 120.6(5) ? C2122 C2121 C2126 . . . 116.3(6) ? C2121 C2122 C2123 . . . 122.4(6) ? C2121 C2122 H2122 . . . 118.6(7) ? C2123 C2122 H2122 . . . 119.0(7) ? C2122 C2123 C2124 . . . 119.4(7) ? C2122 C2123 H2123 . . . 121.0(8) ? C2124 C2123 H2123 . . . 119.6(8) ? C2123 C2124 C2125 . . . 120.1(7) ? C2123 C2124 H2124 . . . 119.8(8) ? C2125 C2124 H2124 . . . 120.0(8) ? C2124 C2125 C2126 . . . 119.8(7) ? C2124 C2125 H2125 . . . 119.1(8) ? C2126 C2125 H2125 . . . 121.2(7) ? C2121 C2126 C2125 . . . 122.1(6) ? C2121 C2126 H2126 . . . 119.1(6) ? C2125 C2126 H2126 . . . 118.8(7) ? P21 C2131 C2132 . . . 118.8(5) ? P21 C2131 C2136 . . . 122.1(5) ? C2132 C2131 C2136 . . . 118.9(6) ? C2131 C2132 C2133 . . . 121.3(6) ? C2131 C2132 H2132 . . . 118.9(7) ? C2133 C2132 H2132 . . . 119.8(7) ? C2132 C2133 C2134 . . . 119.9(7) ? C2132 C2133 H2133 . . . 120.4(7) ? C2134 C2133 H2133 . . . 119.7(7) ? C2133 C2134 C2135 . . . 118.7(7) ? C2133 C2134 H2134 . . . 122.3(8) ? C2135 C2134 H2134 . . . 119.0(7) ? C2134 C2135 C2136 . . . 121.8(7) ? C2134 C2135 H2135 . . . 119.5(7) ? C2136 C2135 H2135 . . . 118.7(7) ? C2131 C2136 C2135 . . . 119.4(6) ? C2131 C2136 H2136 . . . 120.1(6) ? C2135 C2136 H2136 . . . 120.5(6) ? Ru2 C201 C2011 . . . 132.5(5) ? Ru2 C201 C202 . . . 72.8(4) ? Ru2 C201 C205 . . . 70.6(3) ? C2011 C201 C202 . . . 126.4(6) ? C2011 C201 C205 . . . 123.9(6) ? C202 C201 C205 . . . 108.5(5) ? C201 C2011 H2011a . . . 101.4(6) ? C201 C2011 H2011b . . . 112.4(7) ? C201 C2011 H2011c . . . 113.9(7) ? H2011a C2011 H2011b . . . 110.2(7) ? H2011a C2011 H2011c . . . 111.9(8) ? H2011b C2011 H2011c . . . 107.1(7) ? Ru2 C202 C201 . . . 70.5(4) ? Ru2 C202 C2021 . . . 128.2(5) ? Ru2 C202 C203 . . . 70.4(4) ? C201 C202 C2021 . . . 124.2(6) ? C201 C202 C203 . . . 107.5(5) ? C2021 C202 C203 . . . 128.1(6) ? C202 C2021 H2021a . . . 128.4(7) ? C202 C2021 H2021b . . . 107.4(6) ? C202 C2021 H2021c . . . 107.2(6) ? H2021a C2021 H2021b . . . 102.9(6) ? H2021a C2021 H2021c . . . 102.8(7) ? H2021b C2021 H2021c . . . 106.5(7) ? Ru2 C203 C202 . . . 73.4(4) ? Ru2 C203 C2031 . . . 128.7(5) ? Ru2 C203 C204 . . . 71.5(3) ? C202 C203 C2031 . . . 125.5(6) ? C202 C203 C204 . . . 109.4(5) ? C2031 C203 C204 . . . 124.4(6) ? C203 C2031 H2031a . . . 119.6(6) ? C203 C2031 H2031b . . . 108.8(7) ? C203 C2031 H2031c . . . 109.8(6) ? H2031a C2031 H2031b . . . 104.9(7) ? H2031a C2031 H2031c . . . 106.6(7) ? H2031b C2031 H2031c . . . 106.3(7) ? Ru2 C204 C203 . . . 71.7(3) ? Ru2 C204 C2041 . . . 126.0(4) ? Ru2 C204 C205 . . . 71.3(3) ? C203 C204 C2041 . . . 126.9(6) ? C203 C204 C205 . . . 108.8(5) ? C2041 C204 C205 . . . 124.1(6) ? C204 C2041 H2041a . . . 110.3(6) ? C204 C2041 H2041b . . . 110.8(7) ? C204 C2041 H2041c . . . 111.5(6) ? H2041a C2041 H2041b . . . 108.0(7) ? H2041a C2041 H2041c . . . 108.7(7) ? H2041b C2041 H2041c . . . 107.5(7) ? Ru2 C205 C201 . . . 71.5(3) ? Ru2 C205 C204 . . . 71.3(3) ? Ru2 C205 C2051 . . . 131.3(5) ? C201 C205 C204 . . . 105.7(5) ? C201 C205 C2051 . . . 127.7(6) ? C204 C205 C2051 . . . 125.4(6) ? C205 C2051 H2051a . . . 120.9(6) ? C205 C2051 H2051b . . . 109.8(6) ? C205 C2051 H2051c . . . 109.3(6) ? H2051a C2051 H2051b . . . 105.0(6) ? H2051a C2051 H2051c . . . 104.1(6) ? H2051b C2051 H2051c . . . 107.0(7) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 C111 3.350(6) . . ? Ru1 C14 3.258(6) . . ? Ru1 C1111 3.498(6) . . ? Ru1 C1011 3.466(8) . . ? Ru1 C1021 3.415(7) . . ? Ru1 C1031 3.367(8) . . ? Ru1 C1041 3.330(7) . . ? Ru1 C1051 3.405(8) . . ? Ru1 H11 2.7097(7) . . ? Ru1 H12 2.7953(11) . . ? Ru1 H1116 2.9747(8) . . ? C11 C112 2.454(9) . . ? C11 C116 2.519(9) . . ? C11 C13 2.457(8) . . ? C11 P11 3.078(6) . . ? C11 H112 2.608(6) . . ? C11 H116 2.698(6) . . ? C11 H12 2.141(6) . . ? C111 C113 2.430(10) . . ? C111 C114 2.803(10) . . ? C111 C115 2.426(10) . . ? C111 C12 2.552(9) . . ? C111 H112 2.053(6) . . ? C111 H116 2.038(6) . . ? C111 H11 2.213(6) . . ? C112 C114 2.371(11) . . ? C112 C115 2.728(10) . . ? C112 C116 2.348(10) . . ? C112 H113 2.048(7) . . ? C113 C115 2.360(11) . . ? C113 C116 2.727(10) . . ? C113 H112 2.045(8) . . ? C113 H114 2.010(8) . . ? C114 C116 2.369(11) . . ? C114 H113 2.043(8) . . ? C114 H115 2.022(8) . . ? C115 H114 2.047(8) . . ? C115 H116 2.043(8) . . ? C116 H115 2.059(7) . . ? C12 C14 2.531(9) . . ? C12 H11 2.044(6) . . ? C12 H142 2.378(6) . . ? C13 C141 2.511(8) . . ? C13 C142 2.975(9) . . ? C13 C15 2.407(8) . . ? C13 P11 3.175(6) . . ? C13 H11 2.575(6) . . ? C13 H12 2.175(6) . . ? C13 H142 2.671(6) . . ? C14 C142 2.519(9) . . ? C14 C146 2.519(9) . . ? C14 C16 2.623(9) . . ? C14 H142 2.682(6) . . ? C14 H146 2.671(6) . . ? C141 C143 2.430(9) . . ? C141 C144 2.787(9) . . ? C141 C145 2.416(10) . . ? C141 C15 2.480(9) . . ? C141 H142 2.061(6) . . ? C141 H146 2.039(6) . . ? C142 C144 2.385(10) . . ? C142 C145 2.751(10) . . ? C142 C146 2.369(10) . . ? C142 H143 2.067(7) . . ? C143 C145 2.375(11) . . ? C143 C146 2.749(10) . . ? C143 H142 2.057(8) . . ? C143 H144 2.046(8) . . ? C144 C146 2.378(10) . . ? C144 H143 2.034(8) . . ? C144 H145 2.034(8) . . ? C145 H144 2.028(7) . . ? C145 H146 2.064(7) . . ? C146 C15 2.862(9) . . ? C146 H145 2.057(7) . . ? C15 C161 2.639(9) . . ? C15 H146 2.498(6) . . ? C16 C162 2.465(9) . . ? C16 C166 2.473(10) . . ? C16 H162 2.638(6) . . ? C16 H166 2.640(6) . . ? C161 C163 2.412(10) . . ? C161 C164 2.774(10) . . ? C161 C165 2.414(10) . . ? C161 H162 2.029(6) . . ? C161 H166 2.067(6) . . ? C162 C164 2.382(11) . . ? C162 C165 2.725(11) . . ? C162 C166 2.361(10) . . ? C162 H163 2.071(7) . . ? C163 C165 2.351(12) . . ? C163 C166 2.742(11) . . ? C163 H162 2.062(8) . . ? C163 H164 2.035(9) . . ? C164 C166 2.354(11) . . ? C164 H163 2.057(9) . . ? C164 H165 1.988(9) . . ? C165 H164 2.005(9) . . ? C165 H166 2.063(9) . . ? C166 H165 2.047(7) . . ? P11 C1112 2.848(7) . . ? P11 C1116 2.780(7) . . ? P11 C1122 2.815(7) . . ? P11 C1126 2.843(7) . . ? P11 C1132 2.798(7) . . ? P11 C1136 2.846(7) . . ? P11 H11 2.6272(18) . . ? P11 H1112 2.9606(18) . . ? P11 H1116 2.855(2) . . ? P11 H1122 2.885(2) . . ? P11 H1126 2.9246(18) . . ? P11 H1132 2.8690(18) . . ? P11 H1136 2.9370(18) . . ? C1111 C1113 2.409(9) . . ? C1111 C1114 2.765(10) . . ? C1111 C1115 2.402(10) . . ? C1111 C1121 2.828(9) . . ? C1111 C1131 2.872(9) . . ? C1111 H1112 2.080(6) . . ? C1111 H1116 2.031(6) . . ? C1111 H1126 2.477(6) . . ? C1111 H1136 2.604(6) . . ? C1112 C1114 2.384(11) . . ? C1112 C1115 2.761(10) . . ? C1112 C1116 2.375(9) . . ? C1112 H1113 2.070(7) . . ? C1112 H1126 2.549(7) . . ? C1112 H1136 2.576(6) . . ? C1113 C1115 2.365(10) . . ? C1113 C1116 2.731(9) . . ? C1113 H1112 2.070(8) . . ? C1113 H1114 2.058(8) . . ? C1114 C1116 2.368(9) . . ? C1114 H1113 1.997(8) . . ? C1114 H1115 2.060(7) . . ? C1115 H1114 2.011(7) . . ? C1115 H1116 2.046(7) . . ? C1116 H1115 2.070(6) . . ? C1121 C1123 2.409(10) . . ? C1121 C1124 2.805(10) . . ? C1121 C1125 2.421(9) . . ? C1121 C1131 2.901(8) . . ? C1121 H11 2.363(6) . . ? C1121 H1122 2.033(6) . . ? C1121 H1126 2.043(6) . . ? C1122 C1124 2.394(10) . . ? C1122 C1125 2.731(9) . . ? C1122 C1126 2.350(9) . . ? C1122 H1123 2.059(7) . . ? C1123 C1125 2.344(10) . . ? C1123 C1126 2.720(10) . . ? C1123 H1122 2.060(7) . . ? C1123 H1124 2.052(7) . . ? C1124 C1126 2.384(10) . . ? C1124 H1123 2.039(7) . . ? C1124 H1125 2.032(7) . . ? C1125 H1124 2.055(8) . . ? C1125 H1126 2.059(8) . . ? C1126 H11 2.622(7) . . ? C1126 H1125 2.051(7) . . ? C1131 C1133 2.404(10) . . ? C1131 C1134 2.790(10) . . ? C1131 C1135 2.406(9) . . ? C1131 H1132 2.039(6) . . ? C1131 H1136 2.057(6) . . ? C1132 C1134 2.395(10) . . ? C1132 C1135 2.732(10) . . ? C1132 C1136 2.366(10) . . ? C1132 H1133 2.072(7) . . ? C1133 C1135 2.350(11) . . ? C1133 C1136 2.733(10) . . ? C1133 H1132 2.068(7) . . ? C1133 H1134 2.049(7) . . ? C1134 C1136 2.378(10) . . ? C1134 H1133 2.046(8) . . ? C1134 H1135 2.022(8) . . ? C1135 H1134 2.046(8) . . ? C1135 H1136 2.052(8) . . ? C1136 H1135 2.044(6) . . ? C101 C1021 2.583(10) . . ? C101 C103 2.262(9) . . ? C101 C104 2.287(9) . . ? C101 C1051 2.628(10) . . ? C101 H1011a 2.028(6) . . ? C101 H1011b 2.091(6) . . ? C101 H1011c 2.100(6) . . ? C101 H1021a 2.684(6) . . ? C1011 C102 2.604(10) . . ? C1011 C105 2.605(10) . . ? C102 C1031 2.577(10) . . ? C102 C104 2.282(8) . . ? C102 C105 2.307(9) . . ? C102 H1011a 2.574(6) . . ? C102 H1021a 2.002(6) . . ? C102 H1021b 2.050(6) . . ? C102 H1021c 2.048(6) . . ? C1021 C103 2.599(9) . . ? C1021 H1011a 2.598(8) . . ? C103 C1041 2.598(10) . . ? C103 C105 2.282(9) . . ? C103 H1031a 2.182(6) . . ? C103 H1031b 2.047(6) . . ? C103 H1031c 2.043(6) . . ? C1031 C104 2.569(10) . . ? C104 C1051 2.599(11) . . ? C104 H1041a 2.113(6) . . ? C104 H1041b 2.051(6) . . ? C104 H1041c 2.054(6) . . ? C1041 C105 2.584(10) . . ? C105 H1041b 2.662(6) . . ? C105 H1051a 2.083(7) . . ? C105 H1051b 2.051(7) . . ? C105 H1051c 2.055(6) . . ? Ru2 C211 3.324(6) . . ? Ru2 C24 3.263(6) . . ? Ru2 C2011 3.448(8) . . ? Ru2 C2021 3.405(7) . . ? Ru2 C2031 3.397(8) . . ? Ru2 C2041 3.352(7) . . ? Ru2 C2051 3.391(7) . . ? Ru2 H21 2.7471(7) . . ? Ru2 H22 2.7162(10) . . ? Ru2 H2116 3.0719(8) . . ? C21 C212 2.449(10) . . ? C21 C216 2.507(9) . . ? C21 C23 2.480(8) . . ? C21 P21 3.117(6) . . ? C21 H212 2.617(6) . . ? C21 H22 2.233(6) . . ? C211 C213 2.408(11) . . ? C211 C214 2.802(11) . . ? C211 C215 2.413(10) . . ? C211 C22 2.559(9) . . ? C211 H212 2.083(6) . . ? C211 H216 2.072(6) . . ? C211 H21 2.300(6) . . ? C212 C214 2.384(11) . . ? C212 C215 2.737(11) . . ? C212 C216 2.369(11) . . ? C212 H213 2.058(8) . . ? C213 C215 2.350(13) . . ? C213 C216 2.737(12) . . ? C213 H212 2.062(9) . . ? C213 H214 2.029(9) . . ? C214 C216 2.414(12) . . ? C214 H213 1.997(10) . . ? C214 H215 2.050(10) . . ? C215 H214 2.041(9) . . ? C215 H216 2.071(9) . . ? C216 H215 2.080(7) . . ? C22 C24 2.544(9) . . ? C22 H21 2.015(6) . . ? C22 H242 2.529(6) . . ? C23 C241 2.496(9) . . ? C23 C242 2.989(10) . . ? C23 C25 2.419(9) . . ? C23 P21 3.182(6) . . ? C23 H21 2.574(6) . . ? C23 H22 2.067(6) . . ? C24 C242 2.510(10) . . ? C24 C246 2.527(9) . . ? C24 C26 2.631(9) . . ? C24 H242 2.677(6) . . ? C241 C243 2.417(10) . . ? C241 C244 2.803(10) . . ? C241 C245 2.424(10) . . ? C241 C25 2.485(10) . . ? C241 H242 2.071(7) . . ? C241 H246 2.068(6) . . ? C242 C244 2.392(11) . . ? C242 C245 2.732(11) . . ? C242 C246 2.369(10) . . ? C242 H243 2.077(8) . . ? C243 C245 2.349(11) . . ? C243 C246 2.742(11) . . ? C243 H242 2.076(8) . . ? C243 H244 2.061(8) . . ? C244 C246 2.387(10) . . ? C244 H243 2.049(8) . . ? C244 H245 2.015(8) . . ? C245 H244 2.017(8) . . ? C245 H246 2.070(8) . . ? C246 C25 2.914(10) . . ? C246 H245 2.076(7) . . ? C25 C261 2.630(9) . . ? C25 H246 2.601(7) . . ? C25 H2041a 2.688(6) . . ? C26 C262 2.435(10) . . ? C26 C266 2.470(11) . . ? C26 H262 2.593(7) . . ? C26 H266 2.679(7) . . ? C261 C263 2.404(10) . . ? C261 C264 2.765(10) . . ? C261 C265 2.390(10) . . ? C261 H262 2.030(7) . . ? C261 H266 2.081(7) . . ? C262 C264 2.363(10) . . ? C262 C265 2.701(11) . . ? C262 C266 2.360(10) . . ? C262 H263 2.067(7) . . ? C263 C265 2.351(12) . . ? C263 C266 2.754(11) . . ? C263 H262 2.059(8) . . ? C263 H264 2.044(8) . . ? C264 C266 2.370(12) . . ? C264 H263 2.060(9) . . ? C264 H265 1.978(9) . . ? C265 H264 2.020(9) . . ? C265 H266 2.045(9) . . ? C266 H265 2.049(8) . . ? P21 C2112 2.841(7) . . ? P21 C2116 2.796(7) . . ? P21 C2122 2.842(7) . . ? P21 C2126 2.821(7) . . ? P21 C2132 2.785(7) . . ? P21 C2136 2.849(7) . . ? P21 H21 2.6977(18) . . ? P21 H2112 2.9638(18) . . ? P21 H2116 2.881(2) . . ? P21 H2122 2.931(2) . . ? P21 H2126 2.9046(18) . . ? P21 H2132 2.8413(19) . . ? P21 H2136 2.9641(18) . . ? C2111 C2113 2.401(9) . . ? C2111 C2114 2.772(10) . . ? C2111 C2115 2.404(10) . . ? C2111 C2121 2.818(9) . . ? C2111 C2126 2.953(9) . . ? C2111 C2131 2.893(9) . . ? C2111 H2112 2.096(6) . . ? C2111 H2116 2.063(6) . . ? C2111 H2126 2.416(6) . . ? C2111 H2136 2.627(6) . . ? C2112 C2114 2.386(11) . . ? C2112 C2115 2.764(11) . . ? C2112 C2116 2.399(10) . . ? C2112 H2113 2.053(7) . . ? C2112 H2126 2.567(7) . . ? C2112 H2136 2.503(7) . . ? C2113 C2115 2.380(11) . . ? C2113 C2116 2.759(10) . . ? C2113 H2112 2.058(8) . . ? C2113 H2114 2.038(8) . . ? C2114 C2116 2.396(10) . . ? C2114 H2113 2.029(8) . . ? C2114 H2115 2.030(8) . . ? C2115 H2114 2.058(8) . . ? C2115 H2116 2.070(8) . . ? C2116 H2115 2.080(7) . . ? C2121 C2123 2.423(10) . . ? C2121 C2124 2.797(10) . . ? C2121 C2125 2.423(10) . . ? C2121 C2131 2.920(9) . . ? C2121 H21 2.353(6) . . ? C2121 H2122 2.029(6) . . ? C2121 H2126 2.060(6) . . ? C2122 C2124 2.378(11) . . ? C2122 C2125 2.731(10) . . ? C2122 C2126 2.347(10) . . ? C2122 H2123 2.070(7) . . ? C2123 C2125 2.365(11) . . ? C2123 C2126 2.735(10) . . ? C2123 H2122 2.046(8) . . ? C2123 H2124 2.041(8) . . ? C2124 C2126 2.376(11) . . ? C2124 H2123 2.034(8) . . ? C2124 H2125 2.023(8) . . ? C2125 H2124 2.042(8) . . ? C2125 H2126 2.052(8) . . ? C2126 H21 2.655(7) . . ? C2126 H2125 2.060(7) . . ? C2131 C2133 2.400(10) . . ? C2131 C2134 2.791(10) . . ? C2131 C2135 2.401(9) . . ? C2131 H2132 2.030(6) . . ? C2131 H2136 2.084(6) . . ? C2132 C2134 2.404(10) . . ? C2132 C2135 2.741(10) . . ? C2132 C2136 2.387(10) . . ? C2132 H2133 2.066(7) . . ? C2133 C2135 2.378(11) . . ? C2133 C2136 2.767(11) . . ? C2133 H2132 2.044(8) . . ? C2133 H2134 2.091(8) . . ? C2134 C2136 2.403(10) . . ? C2134 H2133 2.076(8) . . ? C2134 H2135 2.045(8) . . ? C2135 H2134 2.031(8) . . ? C2135 H2136 2.074(8) . . ? C2136 H2135 2.051(6) . . ? C2136 H2051a 2.684(7) . . ? C201 C2021 2.577(10) . . ? C201 C203 2.278(9) . . ? C201 C204 2.299(9) . . ? C201 C2051 2.632(9) . . ? C201 H2011a 1.965(6) . . ? C201 H2011b 2.086(6) . . ? C201 H2011c 2.088(6) . . ? C201 H2021b 2.655(6) . . ? C2011 C202 2.619(10) . . ? C2011 C205 2.618(10) . . ? C202 C2031 2.595(10) . . ? C202 C204 2.293(9) . . ? C202 C205 2.336(9) . . ? C202 H2021a 2.232(6) . . ? C202 H2021b 2.006(6) . . ? C202 H2021c 2.007(6) . . ? C2021 C203 2.602(10) . . ? C203 C2041 2.614(10) . . ? C203 C205 2.307(9) . . ? C203 H2031a 2.202(6) . . ? C203 H2031b 2.056(6) . . ? C203 H2031c 2.051(6) . . ? C2031 C204 2.589(10) . . ? C204 C2051 2.581(9) . . ? C204 H2041a 2.157(6) . . ? C204 H2041b 2.065(6) . . ? C204 H2041c 2.065(6) . . ? C2041 C205 2.599(9) . . ? C205 H2051a 2.306(6) . . ? C205 H2051b 2.013(6) . . ? C205 H2051c 2.017(6) . . ? H112 H113 2.3392(6) . . ? H113 H114 2.3213(5) . . ? H114 H115 2.3430(6) . . ? H115 H116 2.3661(6) . . ? H116 H12 2.1800(7) . . ? H116 H1031a 2.2870(5) . . ? H12 H1031c 2.3408(5) . . ? H142 H143 2.3669(7) . . ? H143 H144 2.3492(6) . . ? H144 H145 2.3236(5) . . ? H145 H146 2.3700(7) . . ? H162 H163 2.3749(5) . . ? H163 H164 2.3488(7) . . ? H164 H165 2.2898(8) . . ? H165 H166 2.3683(5) . . ? H1113 H1114 2.3263(8) . . ? H1114 H1115 2.3253(5) . . ? H1115 H1116 2.3508(5) . . ? H1116 H1021a 2.3120(6) . . ? H1122 H1123 2.3631(5) . . ? H1122 H1132 2.0477(6) . . ? H1123 H1124 2.3495(6) . . ? H1123 H1021a 2.2390(5) . '1 455' ? H1124 H1125 2.3588(7) . . ? H1125 H1126 2.3565(6) . . ? H1125 H1126 2.3844(5) . '3 756' ? H1132 H1133 2.3819(7) . . ? H1133 H1134 2.3486(7) . . ? H1134 H1135 2.3378(7) . . ? H1135 H1136 2.3566(7) . . ? H1136 H1011b 2.3550(5) . . ? H1011a H1011b 1.7093(5) . . ? H1011a H1011c 1.7093(4) . . ? H1011a H1021a 2.0588(7) . . ? H1011b H1011c 1.5513(4) . . ? H1021a H1021b 1.4988(3) . . ? H1021a H1021c 1.4986(5) . . ? H1021b H1021c 1.5512(4) . . ? H1031a H1031b 1.5864(4) . . ? H1031a H1031c 1.5866(5) . . ? H1031b H1031c 1.5511(4) . . ? H1041a H1041b 1.6200(4) . . ? H1041a H1041c 1.6201(4) . . ? H1041b H1041c 1.5511(5) . . ? H1041b H1051c 2.2771(6) . . ? H1051a H1051b 1.5830(4) . . ? H1051a H1051c 1.5830(5) . . ? H1051b H1051c 1.5514(3) . . ? H212 H213 2.3718(6) . . ? H213 H214 2.3018(5) . . ? H214 H215 2.3423(6) . . ? H215 H216 2.3759(6) . . ? H216 H22 2.2696(6) . . ? H216 H2031a 2.3702(5) . . ? H22 H2031b 2.2553(5) . . ? H242 H243 2.3920(7) . . ? H243 H244 2.3635(5) . . ? H244 H245 2.2990(5) . . ? H245 H246 2.3835(7) . . ? H262 H263 2.3742(6) . . ? H263 H264 2.3621(6) . . ? H264 H265 2.2733(9) . . ? H265 H266 2.3589(6) . . ? H2112 H2113 2.3634(5) . . ? H2112 H2136 2.3997(5) . . ? H2113 H2114 2.3166(7) . . ? H2114 H2115 2.3416(5) . . ? H2115 H2116 2.3979(5) . . ? H2116 H2021c 2.3225(5) . . ? H2122 H2123 2.3651(5) . . ? H2122 H2132 2.0838(6) . . ? H2123 H2124 2.3372(6) . . ? H2124 H2125 2.3283(7) . . ? H2125 H2126 2.3626(5) . . ? H2132 H2133 2.3631(7) . . ? H2134 H2135 2.3301(6) . . ? H2135 H2136 2.3639(7) . . ? H2011a H2011b 1.6140(4) . . ? H2011a H2011c 1.6144(4) . . ? H2011b H2011c 1.5515(4) . . ? H2021a H2021b 1.5183(5) . . ? H2021a H2021c 1.5184(3) . . ? H2021b H2021c 1.5514(4) . . ? H2031a H2031b 1.5803(5) . . ? H2031a H2031c 1.5804(4) . . ? H2031b H2031c 1.5515(4) . . ? H2041a H2041b 1.6734(5) . . ? H2041a H2041c 1.6735(5) . . ? H2041a H2051c 2.3279(6) . . ? H2041b H2041c 1.5513(4) . . ? H2051a H2051b 1.6931(4) . . ? H2051a H2051c 1.6929(3) . . ? H2051b H2051c 1.5511(5) . . ? _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 3344 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 9 0 0 -9 0 0 0 16 0 0 -16 0 0 0 24 0 0 -24 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 11 _reflns_limit_k_min 0 _reflns_limit_k_max 24 _reflns_limit_l_min -44 _reflns_limit_l_max 44 _reflns_number_observed 8357 _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_min ? _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'single counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .052 _refine_ls_wR_factor_all .052 _refine_ls_goodness_of_fit_all 1.689 _refine_ls_shift/su_mean .0021 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block data_br537 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C44 H43 O4 P1 Ru1' _chemical_formula_moiety ? _chemical_formula_weight 767.87 _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 18.013(6) _cell_length_b 10.666(5) _cell_length_c 10.382(2) _cell_angle_alpha 108.41(3) _cell_angle_beta 95.62(2) _cell_angle_gamma 91.70(3) _cell_volume 1879.6(12) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.357 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8 _cell_measurement_theta_min 16.9 _cell_measurement_theta_max 18.7 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .501 _exptl_crystal_description prism _exptl_crystal_size_max .35 _exptl_crystal_size_mid .22 _exptl_crystal_size_min .10 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min .89 _exptl_absorpt_correction_T_max .95 _diffrn_reflns_number 6613 _reflns_number_total 6613 _reflns_Friedel_coverage ? _reflns_number_gt 4988 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 24.98 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 8 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F #<< use NfA code _refine_ls_R_factor_gt .049 _refine_ls_wR_factor_ref .053 _refine_ls_goodness_of_fit_ref 1.803 _refine_ls_number_reflns 4988 _refine_ls_number_parameters 451 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref #<< use NfA code _refine_ls_shift/su_max .04 _refine_diff_density_min -.92 _refine_diff_density_max 1.01 _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 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction 'xtal ADDREF' _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 88 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 8 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 2 .090027 .094971 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 86 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 2 -1.42 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru .22990(2) .33620(4) .37382(4) .0337(2) Uani ? ? 1.00000 ? ? P1 .26184(7) .44648(14) .22401(14) .0372(6) Uani ? ? 1.00000 ? ? C111 .3038(3) .3449(6) .0741(5) .044(3) Uani ? ? 1.00000 ? ? C112 .3360(3) .4000(6) -.0137(6) .054(3) Uani ? ? 1.00000 ? ? C113 .3670(4) .3220(7) -.1254(6) .064(4) Uani ? ? 1.00000 ? ? C114 .3659(4) .1878(8) -.1518(6) .072(4) Uani ? ? 1.00000 ? ? C115 .3352(4) .1304(6) -.0658(7) .071(4) Uani ? ? 1.00000 ? ? C116 .3047(3) .2090(6) .0478(6) .052(3) Uani ? ? 1.00000 ? ? C121 .3321(3) .5858(5) .2932(5) .040(3) Uani ? ? 1.00000 ? ? C122 .3135(3) .7123(6) .3690(6) .052(3) Uani ? ? 1.00000 ? ? C123 .3663(4) .8140(6) .4257(7) .064(4) Uani ? ? 1.00000 ? ? C124 .4409(4) .7949(7) .4128(7) .068(4) Uani ? ? 1.00000 ? ? C125 .4608(3) .6715(7) .3417(7) .060(3) Uani ? ? 1.00000 ? ? C126 .4081(3) .5689(6) .2827(6) .050(3) Uani ? ? 1.00000 ? ? C131 .1857(3) .5225(5) .1500(5) .043(3) Uani ? ? 1.00000 ? ? C132 .1420(3) .6072(6) .2397(6) .046(3) Uani ? ? 1.00000 ? ? C133 .0854(3) .6712(6) .1887(6) .056(3) Uani ? ? 1.00000 ? ? C134 .0712(4) .6492(7) .0532(7) .072(4) Uani ? ? 1.00000 ? ? C135 .1110(4) .5628(8) -.0374(6) .081(4) Uani ? ? 1.00000 ? ? C136 .1684(3) .5000(6) .0115(6) .063(3) Uani ? ? 1.00000 ? ? C1 .3542(3) .3332(5) .4162(5) .036(2) Uani ? ? 1.00000 ? ? C11 .3877(3) .2045(5) .3878(6) .042(3) Uani ? ? 1.00000 ? ? O11 .3811(2) .1236(4) .4452(4) .059(2) Uani ? ? 1.00000 ? ? O12 .4306(2) .1896(4) .2848(4) .059(2) Uani ? ? 1.00000 ? ? C12 .4643(4) .0657(7) .2367(7) .082(4) Uani ? ? 1.00000 ? ? C2 .3176(3) .3834(5) .5361(5) .040(3) Uani ? ? 1.00000 ? ? C3 .2714(3) .4906(5) .5388(5) .038(2) Uani ? ? 1.00000 ? ? C4 .2650(3) .6061(5) .6378(5) .040(3) Uani ? ? 1.00000 ? ? C41 .3180(3) .6582(5) .7626(5) .039(2) Uani ? ? 1.00000 ? ? C42 .3942(3) .6437(6) .7594(6) .056(3) Uani ? ? 1.00000 ? ? C43 .4431(3) .6846(6) .8765(7) .067(4) Uani ? ? 1.00000 ? ? C44 .4184(4) .7412(6) 1.0015(7) .066(4) Uani ? ? 1.00000 ? ? C45 .3428(4) .7599(6) 1.0066(6) .064(4) Uani ? ? 1.00000 ? ? C46 .2942(3) .7199(6) .8899(6) .051(3) Uani ? ? 1.00000 ? ? C5 .2018(3) .6855(5) .6267(6) .047(3) Uani ? ? 1.00000 ? ? C6 .1524(3) .7551(6) .6237(6) .056(3) Uani ? ? 1.00000 ? ? C61 .0928(3) .8381(6) .6075(6) .051(3) Uani ? ? 1.00000 ? ? O61 .0550(3) .8259(5) .5036(5) .083(3) Uani ? ? 1.00000 ? ? O62 .0843(3) .9300(4) .7255(4) .075(3) Uani ? ? 1.00000 ? ? C62 .0248(4) 1.0185(7) .7166(7) .088(4) Uani ? ? 1.00000 ? ? C01 .1067(3) .3033(5) .3404(6) .045(3) Uani ? ? 1.00000 ? ? C011 .0455(3) .3917(6) .3203(7) .065(4) Uani ? ? 1.00000 ? ? C02 .1368(3) .2032(6) .2330(6) .047(3) Uani ? ? 1.00000 ? ? C021 .1130(3) .1747(7) .0838(6) .069(4) Uani ? ? 1.00000 ? ? C03 .1798(3) .1240(5) .2929(6) .046(3) Uani ? ? 1.00000 ? ? C031 .2131(4) -.0044(6) .2205(7) .069(4) Uani ? ? 1.00000 ? ? C04 .1778(3) .1745(6) .4362(6) .047(3) Uani ? ? 1.00000 ? ? C041 .2105(4) .1110(7) .5385(7) .069(4) Uani ? ? 1.00000 ? ? C05 .1328(3) .2853(5) .4653(6) .044(3) Uani ? ? 1.00000 ? ? C051 .1114(3) .3611(7) .6022(6) .064(4) Uani ? ? 1.00000 ? ? H112 .33737 .49628 .00536 .07200 Uiso ? ? 1.00000 ? ? H113 .38982 .36157 -.18621 .08000 Uiso ? ? 1.00000 ? ? H114 .38693 .13330 -.23233 .08800 Uiso ? ? 1.00000 ? ? H115 .33435 .03442 -.08546 .08600 Uiso ? ? 1.00000 ? ? H116 .28381 .16859 .10974 .06500 Uiso ? ? 1.00000 ? ? H122 .26089 .72747 .38234 .06200 Uiso ? ? 1.00000 ? ? H123 .35201 .90174 .47672 .07800 Uiso ? ? 1.00000 ? ? H124 .47898 .86816 .45450 .08600 Uiso ? ? 1.00000 ? ? H125 .51346 .65692 .33327 .07600 Uiso ? ? 1.00000 ? ? H126 .42399 .48189 .23346 .06500 Uiso ? ? 1.00000 ? ? H132 .15112 .62103 .33779 .05900 Uiso ? ? 1.00000 ? ? H133 .05554 .73116 .25008 .06900 Uiso ? ? 1.00000 ? ? H134 .03140 .69515 .02005 .08300 Uiso ? ? 1.00000 ? ? H135 .10021 .54972 -.13585 .09900 Uiso ? ? 1.00000 ? ? H136 .19757 .43898 -.05302 .07600 Uiso ? ? 1.00000 ? ? H1 .37819 .41087 .39056 .04700 Uiso ? ? 1.00000 ? ? H12a .43347 -.00547 .24597 .12000 Uiso ? ? 1.00000 ? ? H12b .51209 .06797 .28766 .12000 Uiso ? ? 1.00000 ? ? H12c .47219 .04338 .13531 .12000 Uiso ? ? 1.00000 ? ? H2 .31731 .32037 .59389 .05200 Uiso ? ? 1.00000 ? ? H42 .41263 .60379 .67184 .06800 Uiso ? ? 1.00000 ? ? H43 .49696 .67445 .87056 .08100 Uiso ? ? 1.00000 ? ? H44 .45288 .76779 1.08675 .08300 Uiso ? ? 1.00000 ? ? H45 .32344 .80021 1.09480 .07800 Uiso ? ? 1.00000 ? ? H46 .24045 .73448 .89487 .06400 Uiso ? ? 1.00000 ? ? H62a -.01307 .97631 .64286 .12900 Uiso ? ? 1.00000 ? ? H62b .04442 1.09716 .70171 .12900 Uiso ? ? 1.00000 ? ? H62c .00000 1.04723 .80902 .12900 Uiso ? ? 1.00000 ? ? H011a .04881 .47452 .39533 .09800 Uiso ? ? 1.00000 ? ? H011b .04622 .41242 .23807 .09800 Uiso ? ? 1.00000 ? ? H011c .00000 .34728 .31911 .09800 Uiso ? ? 1.00000 ? ? H021a .15427 .14512 .03048 .10000 Uiso ? ? 1.00000 ? ? H021b .09654 .25259 .06446 .10000 Uiso ? ? 1.00000 ? ? H021c .07538 .11061 .05187 .10000 Uiso ? ? 1.00000 ? ? H031a .26211 -.01263 .26188 .10100 Uiso ? ? 1.00000 ? ? H031b .21773 -.01444 .12541 .10100 Uiso ? ? 1.00000 ? ? H031c .17658 -.07487 .22672 .10100 Uiso ? ? 1.00000 ? ? H041a .20662 .16509 .62987 .10500 Uiso ? ? 1.00000 ? ? H041b .26272 .09638 .52977 .10500 Uiso ? ? 1.00000 ? ? H041c .18489 .02508 .52383 .10500 Uiso ? ? 1.00000 ? ? H051a .08995 .44243 .59803 .09300 Uiso ? ? 1.00000 ? ? H051b .15583 .38740 .66706 .09300 Uiso ? ? 1.00000 ? ? H051c .07638 .31815 .64165 .09300 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 Ru .0298(2) .0367(2) .0344(2) .01408(17) .00540(17) .00953(18) P1 .0337(8) .0413(8) .0375(8) .0164(6) .0065(6) .0121(7) C111 .038(3) .052(4) .040(3) .016(3) .004(3) .013(3) C112 .051(4) .073(4) .046(4) .024(3) .012(3) .025(3) C113 .064(4) .092(5) .045(4) .031(4) .018(3) .029(4) C114 .066(5) .104(6) .044(4) .035(4) .022(3) .013(4) C115 .084(5) .059(4) .062(5) .031(4) .015(4) .001(4) C116 .061(4) .051(4) .048(4) .018(3) .016(3) .014(3) C121 .043(3) .041(3) .043(3) .014(3) .007(3) .019(3) C122 .048(4) .046(4) .063(4) .014(3) .001(3) .018(3) C123 .066(5) .046(4) .076(5) .009(3) -.007(4) .017(3) C124 .062(5) .064(5) .077(5) -.008(4) -.014(4) .028(4) C125 .035(3) .084(5) .068(4) .011(3) .007(3) .034(4) C126 .043(3) .054(4) .053(4) .014(3) .009(3) .017(3) C131 .036(3) .049(3) .043(3) .016(3) .002(3) .015(3) C132 .043(3) .055(4) .042(3) .018(3) .011(3) .016(3) C133 .048(4) .061(4) .058(4) .027(3) .010(3) .015(3) C134 .061(4) .098(6) .060(4) .042(4) .002(4) .029(4) C135 .071(5) .125(7) .046(4) .048(5) -.001(4) .023(4) C136 .059(4) .079(5) .046(4) .038(4) .006(3) .011(3) C1 .032(3) .034(3) .043(3) .008(2) -.002(2) .012(2) C11 .028(3) .042(3) .052(4) .011(2) -.001(3) .010(3) O11 .052(3) .048(2) .086(3) .022(2) .015(2) .031(2) O12 .062(3) .055(3) .062(3) .036(2) .022(2) .014(2) C12 .092(5) .064(5) .081(5) .049(4) .026(4) .005(4) C2 .042(3) .039(3) .036(3) .011(3) -.003(2) .009(2) C3 .031(3) .038(3) .041(3) .010(2) .006(2) .009(3) C4 .037(3) .043(3) .040(3) .016(2) .009(2) .010(3) C41 .044(3) .031(3) .038(3) .010(2) .005(2) .005(2) C42 .046(4) .060(4) .049(4) .012(3) .009(3) -.003(3) C43 .043(4) .067(4) .072(5) .015(3) -.001(3) -.003(4) C44 .076(5) .053(4) .055(4) .019(4) -.010(4) .000(3) C45 .080(5) .063(4) .038(4) .020(4) .008(3) .001(3) C46 .053(4) .050(4) .050(4) .021(3) .016(3) .009(3) C5 .049(4) .043(3) .044(3) .012(3) .010(3) .007(3) C6 .056(4) .059(4) .049(4) .029(3) .007(3) .010(3) C61 .049(4) .051(4) .053(4) .017(3) .007(3) .013(3) O61 .079(3) .099(4) .060(3) .047(3) -.004(3) .010(3) O62 .087(3) .076(3) .054(3) .054(3) .004(2) .008(2) C62 .094(6) .083(5) .084(5) .069(5) .013(4) .016(4) C01 .027(3) .053(4) .052(4) .012(3) .004(3) .014(3) C011 .036(3) .078(5) .095(5) .021(3) .011(3) .045(4) C02 .041(3) .051(4) .044(3) .001(3) -.000(3) .010(3) C021 .059(4) .084(5) .051(4) -.005(4) -.009(3) .011(4) C03 .037(3) .042(3) .056(4) .007(3) .004(3) .010(3) C031 .067(4) .041(4) .092(5) .013(3) .025(4) .005(4) C04 .039(3) .050(4) .056(4) .009(3) .004(3) .021(3) C041 .060(4) .079(5) .086(5) .012(4) .006(4) .052(4) C05 .038(3) .053(4) .045(3) .012(3) .009(3) .018(3) C051 .056(4) .081(5) .057(4) .013(4) .023(3) .020(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 Ru P1 . . 2.3290(18) ? Ru C1 . . 2.243(5) ? Ru C2 . . 2.117(5) ? Ru C3 . . 2.025(4) ? Ru C01 . . 2.213(5) ? Ru C02 . . 2.243(5) ? Ru C03 . . 2.274(5) ? Ru C04 . . 2.238(7) ? Ru C05 . . 2.203(6) ? P1 C111 . . 1.839(5) ? P1 C121 . . 1.833(5) ? P1 C131 . . 1.839(6) ? C111 C112 . . 1.391(9) ? C111 C116 . . 1.389(8) ? C112 C113 . . 1.376(8) ? C112 H112 . . .982(6) ? C113 C114 . . 1.369(12) ? C113 H113 . . .977(8) ? C114 C115 . . 1.379(12) ? C114 H114 . . .974(6) ? C115 C116 . . 1.387(9) ? C115 H115 . . .978(7) ? C116 H116 . . .976(7) ? C121 C122 . . 1.400(7) ? C121 C126 . . 1.397(8) ? C122 C123 . . 1.362(8) ? C122 H122 . . .981(6) ? C123 C124 . . 1.378(10) ? C123 H123 . . .975(6) ? C124 C125 . . 1.368(9) ? C124 H124 . . .982(6) ? C125 C126 . . 1.369(8) ? C125 H125 . . .974(6) ? C126 H126 . . .974(6) ? C131 C132 . . 1.399(7) ? C131 C136 . . 1.383(8) ? C132 C133 . . 1.396(9) ? C132 H132 . . .978(6) ? C133 C134 . . 1.348(10) ? C133 H133 . . .967(6) ? C134 C135 . . 1.369(9) ? C134 H134 . . .975(7) ? C135 C136 . . 1.388(10) ? C135 H135 . . .986(7) ? C136 H136 . . .981(6) ? C1 C11 . . 1.470(8) ? C1 C2 . . 1.426(7) ? C1 H1 . . 1.041(6) ? C11 O11 . . 1.203(8) ? C11 O12 . . 1.353(7) ? O12 C12 . . 1.433(8) ? C12 H12a . . .962(8) ? C12 H12b . . .960(7) ? C12 H12c . . 1.029(7) ? C2 C3 . . 1.429(7) ? C2 H2 . . 1.033(6) ? C3 C4 . . 1.349(6) ? C4 C41 . . 1.473(7) ? C4 C5 . . 1.456(8) ? C41 C42 . . 1.389(8) ? C41 C46 . . 1.394(8) ? C42 C43 . . 1.370(8) ? C42 H42 . . .970(6) ? C43 C44 . . 1.372(9) ? C43 H43 . . .984(6) ? C44 C45 . . 1.385(10) ? C44 H44 . . .987(6) ? C45 C46 . . 1.363(8) ? C45 H45 . . .984(6) ? C46 H46 . . .990(6) ? C5 C6 . . 1.180(9) ? C6 C61 . . 1.441(9) ? C61 O61 . . 1.187(8) ? C61 O62 . . 1.331(7) ? O62 C62 . . 1.464(9) ? C62 H62a . . .957(7) ? C62 H62b . . .963(8) ? C62 H62c . . 1.059(8) ? C01 C011 . . 1.513(9) ? C01 C02 . . 1.442(7) ? C01 C05 . . 1.408(9) ? C011 H011a . . .972(6) ? C011 H011b . . .948(8) ? C011 H011c . . .931(6) ? C02 C021 . . 1.497(9) ? C02 C03 . . 1.405(9) ? C021 H021a . . .971(6) ? C021 H021b . . .963(8) ? C021 H021c . . .906(6) ? C03 C031 . . 1.513(8) ? C03 C04 . . 1.418(8) ? C031 H031a . . .962(7) ? C031 H031b . . .971(8) ? C031 H031c . . 1.006(7) ? C04 C041 . . 1.512(10) ? C04 C05 . . 1.423(8) ? C041 H041a . . .953(6) ? C041 H041b . . .966(7) ? C041 H041c . . .975(7) ? C05 C051 . . 1.490(8) ? C051 H051a . . .972(7) ? C051 H051b . . .968(6) ? C051 H051c . . .962(7) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published P1 Ru C1 . . . 83.10(16) ? P1 Ru C2 . . . 106.69(17) ? P1 Ru C3 . . . 91.96(17) ? P1 Ru C01 . . . 106.11(18) ? P1 Ru C02 . . . 96.63(17) ? P1 Ru C03 . . . 120.58(17) ? P1 Ru C04 . . . 156.60(14) ? P1 Ru C05 . . . 141.08(16) ? C1 Ru C2 . . . 38.0(2) ? C1 Ru C3 . . . 68.76(18) ? C1 Ru C01 . . . 169.1(2) ? C1 Ru C02 . . . 137.10(18) ? C1 Ru C03 . . . 108.77(19) ? C1 Ru C04 . . . 107.4(2) ? C1 Ru C05 . . . 135.1(2) ? C2 Ru C3 . . . 40.3(2) ? C2 Ru C01 . . . 139.4(2) ? C2 Ru C02 . . . 153.4(2) ? C2 Ru C03 . . . 117.8(2) ? C2 Ru C04 . . . 93.6(2) ? C2 Ru C05 . . . 103.7(2) ? C3 Ru C01 . . . 115.7(2) ? C3 Ru C02 . . . 153.5(2) ? C3 Ru C03 . . . 147.2(2) ? C3 Ru C04 . . . 111.3(2) ? C3 Ru C05 . . . 95.8(2) ? C01 Ru C02 . . . 37.76(19) ? C01 Ru C03 . . . 61.8(2) ? C01 Ru C04 . . . 61.9(2) ? C01 Ru C05 . . . 37.2(2) ? C02 Ru C03 . . . 36.2(2) ? C02 Ru C04 . . . 61.2(2) ? C02 Ru C05 . . . 62.3(2) ? C03 Ru C04 . . . 36.6(2) ? C03 Ru C05 . . . 62.0(2) ? C04 Ru C05 . . . 37.4(2) ? Ru P1 C111 . . . 115.2(2) ? Ru P1 C121 . . . 116.5(2) ? Ru P1 C131 . . . 116.5(2) ? C111 P1 C121 . . . 101.1(2) ? C111 P1 C131 . . . 103.7(3) ? C121 P1 C131 . . . 101.7(3) ? P1 C111 C112 . . . 122.1(4) ? P1 C111 C116 . . . 119.5(5) ? C112 C111 C116 . . . 118.4(5) ? C111 C112 C113 . . . 121.1(6) ? C111 C112 H112 . . . 119.3(5) ? C113 C112 H112 . . . 119.6(7) ? C112 C113 C114 . . . 119.8(7) ? C112 C113 H113 . . . 120.6(7) ? C114 C113 H113 . . . 119.6(6) ? C113 C114 C115 . . . 120.4(6) ? C113 C114 H114 . . . 119.2(8) ? C115 C114 H114 . . . 120.4(8) ? C114 C115 C116 . . . 119.8(6) ? C114 C115 H115 . . . 120.0(7) ? C116 C115 H115 . . . 120.1(7) ? C111 C116 C115 . . . 120.4(6) ? C111 C116 H116 . . . 119.8(5) ? C115 C116 H116 . . . 119.9(6) ? P1 C121 C122 . . . 122.0(4) ? P1 C121 C126 . . . 121.6(4) ? C122 C121 C126 . . . 116.2(5) ? C121 C122 C123 . . . 121.8(5) ? C121 C122 H122 . . . 118.9(5) ? C123 C122 H122 . . . 119.3(5) ? C122 C123 C124 . . . 120.8(6) ? C122 C123 H123 . . . 120.5(7) ? C124 C123 H123 . . . 118.7(6) ? C123 C124 C125 . . . 118.6(6) ? C123 C124 H124 . . . 120.7(6) ? C125 C124 H124 . . . 120.8(7) ? C124 C125 C126 . . . 121.2(6) ? C124 C125 H125 . . . 119.1(6) ? C126 C125 H125 . . . 119.7(6) ? C121 C126 C125 . . . 121.4(5) ? C121 C126 H126 . . . 119.2(5) ? C125 C126 H126 . . . 119.4(6) ? P1 C131 C132 . . . 117.8(4) ? P1 C131 C136 . . . 124.2(4) ? C132 C131 C136 . . . 118.0(5) ? C131 C132 C133 . . . 119.9(5) ? C131 C132 H132 . . . 119.9(6) ? C133 C132 H132 . . . 120.3(5) ? C132 C133 C134 . . . 120.5(6) ? C132 C133 H133 . . . 120.4(6) ? C134 C133 H133 . . . 119.1(6) ? C133 C134 C135 . . . 121.0(7) ? C133 C134 H134 . . . 119.0(6) ? C135 C134 H134 . . . 120.0(7) ? C134 C135 C136 . . . 119.4(6) ? C134 C135 H135 . . . 119.4(8) ? C136 C135 H135 . . . 121.1(6) ? C131 C136 C135 . . . 121.2(5) ? C131 C136 H136 . . . 119.1(6) ? C135 C136 H136 . . . 119.6(6) ? Ru C1 C11 . . . 118.6(3) ? Ru C1 C2 . . . 66.2(3) ? Ru C1 H1 . . . 107.2(4) ? C11 C1 C2 . . . 119.7(5) ? C11 C1 H1 . . . 121.8(5) ? C2 C1 H1 . . . 110.3(4) ? C1 C11 O11 . . . 128.0(5) ? C1 C11 O12 . . . 108.8(5) ? O11 C11 O12 . . . 123.2(5) ? C11 O12 C12 . . . 116.9(5) ? O12 C12 H12a . . . 111.1(6) ? O12 C12 H12b . . . 111.0(5) ? O12 C12 H12c . . . 111.0(7) ? H12a C12 H12b . . . 107.6(8) ? H12a C12 H12c . . . 107.9(6) ? H12b C12 H12c . . . 108.0(7) ? Ru C2 C1 . . . 75.8(3) ? Ru C2 C3 . . . 66.4(3) ? Ru C2 H2 . . . 113.4(3) ? C1 C2 C3 . . . 115.6(5) ? C1 C2 H2 . . . 113.2(5) ? C3 C2 H2 . . . 128.9(5) ? Ru C3 C2 . . . 73.3(3) ? Ru C3 C4 . . . 152.6(4) ? C2 C3 C4 . . . 131.2(5) ? C3 C4 C41 . . . 123.9(5) ? C3 C4 C5 . . . 120.0(4) ? C41 C4 C5 . . . 116.1(4) ? C4 C41 C42 . . . 121.3(5) ? C4 C41 C46 . . . 122.0(5) ? C42 C41 C46 . . . 116.7(5) ? C41 C42 C43 . . . 121.4(5) ? C41 C42 H42 . . . 118.6(5) ? C43 C42 H42 . . . 120.0(6) ? C42 C43 C44 . . . 121.0(6) ? C42 C43 H43 . . . 119.4(6) ? C44 C43 H43 . . . 119.6(6) ? C43 C44 C45 . . . 118.5(6) ? C43 C44 H44 . . . 121.6(7) ? C45 C44 H44 . . . 119.9(6) ? C44 C45 C46 . . . 120.4(6) ? C44 C45 H45 . . . 120.3(6) ? C46 C45 H45 . . . 119.3(7) ? C41 C46 C45 . . . 121.9(6) ? C41 C46 H46 . . . 118.5(5) ? C45 C46 H46 . . . 119.6(6) ? C4 C5 C6 . . . 176.4(5) ? C5 C6 C61 . . . 174.9(7) ? C6 C61 O61 . . . 125.0(5) ? C6 C61 O62 . . . 111.3(5) ? O61 C61 O62 . . . 123.6(6) ? C61 O62 C62 . . . 114.3(5) ? O62 C62 H62a . . . 111.4(6) ? O62 C62 H62b . . . 110.8(6) ? O62 C62 H62c . . . 109.7(7) ? H62a C62 H62b . . . 107.8(8) ? H62a C62 H62c . . . 108.8(7) ? H62b C62 H62c . . . 108.3(6) ? Ru C01 C011 . . . 131.9(4) ? Ru C01 C02 . . . 72.2(3) ? Ru C01 C05 . . . 71.0(3) ? C011 C01 C02 . . . 125.6(5) ? C011 C01 C05 . . . 125.6(5) ? C02 C01 C05 . . . 107.7(5) ? C01 C011 H011a . . . 111.7(5) ? C01 C011 H011b . . . 112.8(6) ? C01 C011 H011c . . . 107.3(6) ? H011a C011 H011b . . . 107.8(7) ? H011a C011 H011c . . . 107.5(6) ? H011b C011 H011c . . . 109.5(6) ? Ru C02 C01 . . . 70.0(3) ? Ru C02 C021 . . . 131.7(5) ? Ru C02 C03 . . . 73.1(3) ? C01 C02 C021 . . . 124.3(5) ? C01 C02 C03 . . . 108.1(5) ? C021 C02 C03 . . . 126.5(5) ? C02 C021 H021a . . . 110.9(6) ? C02 C021 H021b . . . 111.5(5) ? C02 C021 H021c . . . 112.3(7) ? H021a C021 H021b . . . 106.7(7) ? H021a C021 H021c . . . 107.3(6) ? H021b C021 H021c . . . 108.0(6) ? Ru C03 C02 . . . 70.7(3) ? Ru C03 C031 . . . 131.4(4) ? Ru C03 C04 . . . 70.3(3) ? C02 C03 C031 . . . 127.3(5) ? C02 C03 C04 . . . 107.8(5) ? C031 C03 C04 . . . 124.2(6) ? C03 C031 H031a . . . 113.0(5) ? C03 C031 H031b . . . 112.2(6) ? C03 C031 H031c . . . 104.0(6) ? H031a C031 H031b . . . 106.8(7) ? H031a C031 H031c . . . 110.8(7) ? H031b C031 H031c . . . 110.0(5) ? Ru C04 C03 . . . 73.1(4) ? Ru C04 C041 . . . 128.1(4) ? Ru C04 C05 . . . 70.0(4) ? C03 C04 C041 . . . 125.3(5) ? C03 C04 C05 . . . 108.5(5) ? C041 C04 C05 . . . 125.8(5) ? C04 C041 H041a . . . 111.4(6) ? C04 C041 H041b . . . 111.1(7) ? C04 C041 H041c . . . 110.9(5) ? H041a C041 H041b . . . 107.9(6) ? H041a C041 H041c . . . 108.2(8) ? H041b C041 H041c . . . 107.1(7) ? Ru C05 C01 . . . 71.8(3) ? Ru C05 C04 . . . 72.6(3) ? Ru C05 C051 . . . 125.4(4) ? C01 C05 C04 . . . 107.9(5) ? C01 C05 C051 . . . 125.9(5) ? C04 C05 C051 . . . 126.0(6) ? C05 C051 H051a . . . 109.4(6) ? C05 C051 H051b . . . 109.2(5) ? C05 C051 H051c . . . 117.8(5) ? H051a C051 H051b . . . 106.3(6) ? H051a C051 H051c . . . 106.6(6) ? H051b C051 H051c . . . 106.9(7) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru C11 3.218(5) . . ? Ru C4 3.282(5) . . ? Ru C011 3.414(6) . . ? Ru C021 3.426(6) . . ? Ru C031 3.466(6) . . ? Ru C041 3.387(8) . . ? Ru C051 3.298(7) . . ? Ru H116 3.0306(6) . . ? Ru H1 2.7377(9) . . ? Ru H2 2.6986(6) . . ? P1 C112 2.835(6) . . ? P1 C116 2.798(6) . . ? P1 C122 2.836(6) . . ? P1 C126 2.828(6) . . ? P1 C132 2.781(6) . . ? P1 C136 2.855(7) . . ? P1 C1 3.033(6) . . ? P1 H1 2.6979(15) . . ? C111 C113 2.409(9) . . ? C111 C114 2.775(8) . . ? C111 C115 2.408(8) . . ? C111 C121 2.836(7) . . ? C111 C131 2.892(8) . . ? C111 H112 2.058(6) . . ? C111 H116 2.056(6) . . ? C111 H126 2.673(5) . . ? C111 H136 2.620(6) . . ? C112 C114 2.375(9) . . ? C112 C115 2.752(9) . . ? C112 C116 2.388(10) . . ? C112 H113 2.053(6) . . ? C112 H136 2.555(6) . . ? C113 C115 2.385(11) . . ? C113 C116 2.763(10) . . ? C113 H112 2.047(7) . . ? C113 H114 2.030(7) . . ? C114 C116 2.393(9) . . ? C114 H113 2.037(9) . . ? C114 H115 2.051(9) . . ? C115 H114 2.052(8) . . ? C115 H116 2.055(7) . . ? C116 H115 2.060(5) . . ? C121 C123 2.414(7) . . ? C121 C124 2.806(8) . . ? C121 C125 2.412(8) . . ? C121 C131 2.849(7) . . ? C121 H122 2.062(5) . . ? C121 H126 2.056(5) . . ? C121 H1 2.512(6) . . ? C122 C124 2.382(9) . . ? C122 C125 2.729(8) . . ? C122 C126 2.374(8) . . ? C122 H123 2.038(5) . . ? C123 C125 2.361(9) . . ? C123 C126 2.737(8) . . ? C123 H122 2.031(7) . . ? C123 H124 2.060(7) . . ? C124 C126 2.385(8) . . ? C124 H123 2.035(7) . . ? C124 H125 2.028(7) . . ? C125 H124 2.052(7) . . ? C125 H126 2.033(7) . . ? C126 H125 2.036(6) . . ? C126 H1 2.375(7) . . ? C131 C133 2.419(8) . . ? C131 C134 2.777(9) . . ? C131 C135 2.415(9) . . ? C131 H132 2.068(5) . . ? C131 H136 2.048(5) . . ? C132 C134 2.382(10) . . ? C132 C135 2.760(9) . . ? C132 C136 2.384(8) . . ? C132 H122 2.538(5) . . ? C132 H133 2.062(6) . . ? C132 H011b 2.656(6) . . ? C133 C135 2.364(9) . . ? C133 C136 2.744(8) . . ? C133 H132 2.070(7) . . ? C133 H134 2.011(7) . . ? C134 C136 2.380(10) . . ? C134 H133 2.005(7) . . ? C134 H135 2.042(7) . . ? C135 H134 2.040(7) . . ? C135 H136 2.059(8) . . ? C136 H135 2.077(7) . . ? C1 O11 2.405(7) . . ? C1 O12 2.297(6) . . ? C1 C3 2.416(7) . . ? C1 H2 2.064(6) . . ? C11 C12 2.375(9) . . ? C11 C2 2.504(7) . . ? C11 H1 2.204(6) . . ? C11 H12a 2.476(5) . . ? C11 H2 2.582(5) . . ? O11 O12 2.250(7) . . ? O11 C12 2.676(9) . . ? O11 C2 2.937(6) . . ? O11 H123 2.536(5) . '1 545' ? O11 H124 2.619(4) . '2 666' ? O11 H12a 2.393(4) . . ? O11 H2 2.559(4) . . ? O11 H041b 2.427(4) . . ? O12 H1 2.524(4) . . ? O12 H12a 1.993(4) . . ? O12 H12b 1.991(4) . . ? O12 H12c 2.041(4) . . ? C2 C4 2.530(7) . . ? C2 H1 2.036(6) . . ? C3 C41 2.491(6) . . ? C3 C5 2.430(7) . . ? C3 H1 2.578(5) . . ? C3 H2 2.227(6) . . ? C4 C42 2.494(7) . . ? C4 C46 2.507(7) . . ? C4 C6 2.635(8) . . ? C4 H42 2.650(5) . . ? C4 H46 2.674(5) . . ? C41 C43 2.406(8) . . ? C41 C44 2.801(8) . . ? C41 C45 2.410(7) . . ? C41 C5 2.485(8) . . ? C41 H42 2.039(5) . . ? C41 H46 2.058(5) . . ? C42 C44 2.387(8) . . ? C42 C45 2.740(8) . . ? C42 C46 2.369(8) . . ? C42 H43 2.043(6) . . ? C43 C45 2.370(9) . . ? C43 C46 2.730(8) . . ? C43 H42 2.036(7) . . ? C43 H44 2.068(7) . . ? C44 C46 2.385(9) . . ? C44 H43 2.045(7) . . ? C44 H45 2.064(7) . . ? C45 H44 2.063(7) . . ? C45 H46 2.042(7) . . ? C46 C5 2.970(8) . . ? C46 H45 2.034(6) . . ? C5 C61 2.618(9) . . ? C5 H46 2.682(6) . . ? C6 O61 2.334(8) . . ? C6 O62 2.289(7) . . ? C61 C62 2.350(9) . . ? C61 H62a 2.431(6) . . ? O61 O62 2.220(6) . . ? O61 C62 2.615(8) . . ? O61 H133 2.505(4) . . ? O61 H62a 2.273(5) . . ? O62 H62a 2.020(5) . . ? O62 H62b 2.019(5) . . ? O62 H62c 2.076(4) . . ? C01 C021 2.599(8) . . ? C01 C03 2.305(8) . . ? C01 C04 2.288(9) . . ? C01 C051 2.581(9) . . ? C01 H011a 2.078(5) . . ? C01 H011b 2.074(6) . . ? C01 H011c 1.999(5) . . ? C01 H051a 2.669(5) . . ? C011 C02 2.628(8) . . ? C011 C05 2.598(9) . . ? C02 C031 2.616(9) . . ? C02 C04 2.282(9) . . ? C02 C05 2.301(8) . . ? C02 H021a 2.054(6) . . ? C02 H021b 2.055(6) . . ? C02 H021c 2.022(5) . . ? C021 C03 2.592(10) . . ? C03 C041 2.603(10) . . ? C03 C05 2.306(7) . . ? C03 H031a 2.086(5) . . ? C03 H031b 2.084(5) . . ? C03 H031c 2.010(5) . . ? C031 C04 2.591(8) . . ? C04 C051 2.596(8) . . ? C04 H041a 2.061(6) . . ? C04 H041b 2.067(6) . . ? C04 H041c 2.070(7) . . ? C041 C05 2.614(10) . . ? C05 H051a 2.032(5) . . ? C05 H051b 2.027(5) . . ? C05 H051c 2.118(6) . . ? H112 H113 2.3572(4) . . ? H113 H114 2.3262(11) . . ? H113 H125 2.3993(5) . '2 665' ? H114 H115 2.3609(4) . . ? H115 H116 2.3644(4) . . ? H116 H021a 2.3757(7) . . ? H116 H031b 2.3141(8) . . ? H122 H123 2.3372(7) . . ? H122 H132 2.1837(6) . . ? H123 H124 2.3478(8) . . ? H124 H125 2.3433(9) . . ? H125 H126 2.3300(7) . . ? H126 H1 2.2184(4) . . ? H126 H43 2.2976(6) . '2 666' ? H132 H133 2.3794(5) . . ? H133 H134 2.2907(4) . . ? H134 H135 2.3416(5) . . ? H135 H136 2.3831(6) . . ? H12a H12b 1.5513(4) . . ? H12a H12c 1.6098(3) . . ? H12b H12c 1.6097(3) . . ? H42 H43 2.3384(4) . . ? H43 H44 2.3757(4) . . ? H44 H45 2.3729(8) . . ? H45 H46 2.3336(4) . . ? H62a H62b 1.5513(5) . . ? H62a H62c 1.6399(3) . . ? H62b H62c 1.6398(3) . . ? H011a H011b 1.5514(3) . . ? H011a H011c 1.5348(5) . . ? H011a H051a 2.2934(4) . . ? H011b H011c 1.5349(3) . . ? H011b H021b 2.3340(5) . . ? H021a H021b 1.5514(4) . . ? H021a H021c 1.5121(5) . . ? H021b H021c 1.5122(7) . . ? H031a H031b 1.5514(3) . . ? H031a H031c 1.6198(5) . . ? H031b H031c 1.6198(3) . . ? H041a H041b 1.5514(3) . . ? H041a H041c 1.5613(5) . . ? H041b H041c 1.5613(4) . . ? H051a H051b 1.5514(3) . . ? H051a H051c 1.5504(6) . . ? H051b H051c 1.5503(4) . . ? _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_000 796 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 9 0 0 -9 0 0 0 16 0 0 -16 0 0 0 24 0 0 -24 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min -21 _reflns_limit_h_max 21 _reflns_limit_k_min -12 _reflns_limit_k_max 12 _reflns_limit_l_min 0 _reflns_limit_l_max 12 _reflns_number_observed ? _reflns_d_resolution_high .842 _reflns_d_resolution_low 10.099 _diffrn_reflns_av_sigmaI/netI 0 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'single counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .066 _refine_ls_wR_factor_all .056 _refine_ls_goodness_of_fit_all 1.638 _refine_ls_shift/su_mean .0030 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block data_br586 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C42.5 H45 O2 P1 Ru1' _chemical_formula_moiety ? _chemical_formula_weight 719.87 _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 38.14(2) _cell_length_b 9.478(4) _cell_length_c 21.88(3) _cell_angle_alpha 90.00000 _cell_angle_beta 109.66(7) _cell_angle_gamma 90.00000 _cell_volume 7448(12) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.284 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8 _cell_measurement_theta_min 10.5 _cell_measurement_theta_max 11.3 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .497 _exptl_crystal_description prism _exptl_crystal_size_max .28 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .15 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min .87 _exptl_absorpt_correction_T_max .93 _diffrn_reflns_number 13704 _reflns_number_total 6593 _reflns_Friedel_coverage ? _reflns_number_gt 6593 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 25.14 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .06 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_standards_number 8 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F #<< use NfA code _refine_ls_R_factor_gt .046 _refine_ls_wR_factor_ref .05 _refine_ls_goodness_of_fit_ref 1.271 _refine_ls_number_reflns 2377 _refine_ls_number_parameters 416 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref #<< use NfA code _refine_ls_shift/su_max .05 _refine_diff_density_min -.383 _refine_diff_density_max .487 _refine_ls_extinction_method Zachariasen _refine_ls_extinction_coef 294(398) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction 'xtal ADDREF' _computing_structure_solution xtal _computing_structure_refinement xtal _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 ? 0 340 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 8 .090027 .094971 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 16 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 360 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 8 -1.42 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru .62946(2) -.00712(9) .74360(3) .0407(4) Uani ? ? 1.00000 ? ? P1 .60871(6) .0984(3) .64417(11) .0425(13) Uani ? ? 1.00000 ? ? C111 .6448(2) .1939(9) .6207(4) .050(5) Uani ? ? 1.00000 ? ? C112 .6634(2) .1333(11) .5840(4) .063(6) Uani ? ? 1.00000 ? ? C113 .6912(3) .2124(12) .5710(5) .082(7) Uani ? ? 1.00000 ? ? C114 .7005(3) .3428(12) .5947(5) .092(8) Uani ? ? 1.00000 ? ? C115 .6814(3) .4040(11) .6309(5) .082(7) Uani ? ? 1.00000 ? ? C116 .6544(3) .3282(10) .6452(4) .060(6) Uani ? ? 1.00000 ? ? C121 .5725(2) .2359(9) .6267(4) .046(5) Uani ? ? 1.00000 ? ? C122 .5513(2) .2448(10) .6664(4) .059(6) Uani ? ? 1.00000 ? ? C123 .5234(3) .3454(11) .6560(4) .070(6) Uani ? ? 1.00000 ? ? C124 .5173(2) .4375(10) .6062(5) .077(7) Uani ? ? 1.00000 ? ? C125 .5392(3) .4322(11) .5678(5) .077(7) Uani ? ? 1.00000 ? ? C126 .5666(3) .3312(11) .5774(4) .069(6) Uani ? ? 1.00000 ? ? C131 .5905(2) -.0237(10) .5759(4) .052(5) Uani ? ? 1.00000 ? ? C132 .5572(2) -.0026(13) .5247(4) .068(5) Uani ? ? 1.00000 ? ? C133 .5461(3) -.1046(13) .4758(5) .088(7) Uani ? ? 1.00000 ? ? C134 .5672(3) -.2209(12) .4770(5) .087(7) Uani ? ? 1.00000 ? ? C135 .5988(3) -.2436(11) .5276(5) .084(7) Uani ? ? 1.00000 ? ? C136 .6112(3) -.1458(10) .5774(5) .065(6) Uani ? ? 1.00000 ? ? O11 .68359(12) -.0196(7) .7332(2) .050(3) Uani ? ? 1.00000 ? ? O12 .73868(15) .0938(7) .7573(3) .074(4) Uani ? ? 1.00000 ? ? C12 .7497(3) -.0119(14) .7213(5) .089(7) Uani ? ? 1.00000 ? ? C1 .6903(2) .1905(9) .7910(4) .055(5) Uani ? ? 1.00000 ? ? C11 .7035(2) .0804(10) .7588(4) .055(5) Uani ? ? 1.00000 ? ? C2 .6541(2) .1759(9) .7844(4) .042(5) Uani ? ? 1.00000 ? ? C3 .6372(2) .2798(9) .8111(4) .050(5) Uani ? ? 1.00000 ? ? C4 .6218(3) .3666(9) .8318(4) .057(6) Uani ? ? 1.00000 ? ? C41 .6037(2) .4736(9) .8575(4) .052(5) Uani ? ? 1.00000 ? ? C42 .5693(3) .5248(11) .8204(4) .070(6) Uani ? ? 1.00000 ? ? C43 .5529(3) .6330(11) .8425(5) .081(7) Uani ? ? 1.00000 ? ? C44 .5694(3) .6857(11) .9025(5) .081(7) Uani ? ? 1.00000 ? ? C45 .6031(3) .6366(12) .9391(5) .088(7) Uani ? ? 1.00000 ? ? C46 .6207(3) .5314(11) .9172(4) .070(7) Uani ? ? 1.00000 ? ? C01 .6235(2) -.0855(10) .8334(4) .053(5) Uani ? ? 1.00000 ? ? C011 .6401(3) -.0258(12) .9000(5) .094(8) Uani ? ? 1.00000 ? ? C02 .5875(2) -.0540(8) .7889(4) .050(5) Uani ? ? 1.00000 ? ? C021 .5590(3) .0320(11) .8041(5) .084(7) Uani ? ? 1.00000 ? ? C03 .5822(2) -.1467(9) .7343(4) .056(6) Uani ? ? 1.00000 ? ? C031 .5456(3) -.1617(13) .6789(5) .089(8) Uani ? ? 1.00000 ? ? C04 .6135(3) -.2324(10) .7451(5) .066(6) Uani ? ? 1.00000 ? ? C041 .6179(3) -.3574(11) .7055(6) .102(8) Uani ? ? 1.00000 ? ? C05 .6395(3) -.1917(10) .8065(4) .062(6) Uani ? ? 1.00000 ? ? C051 .6773(3) -.2592(13) .8359(6) .108(9) Uani ? ? 1.00000 ? ? C101 .8003(13) .265(3) .974(3) .36(3) Uiso ? ? .50000 ? ? C102 .7734(12) .1747(14) .9826(19) .37(3) Uiso ? ? .50000 ? ? C103 .75000 .25000 1.00000 .44(3) Uiso ? ? 1.00000 ? ? C104 .7364(13) .164(2) 1.040(2) .33(3) Uiso ? ? .50000 ? ? C105 .7115(9) .248(3) 1.0629(16) .186(14) Uiso ? ? .50000 ? ? H112 .65644 .03567 .56549 .08500 Uiso ? ? 1.00000 ? ? H113 .70500 .16996 .54519 .10500 Uiso ? ? 1.00000 ? ? H114 .72054 .39686 .58712 .11700 Uiso ? ? 1.00000 ? ? H115 .68643 .50339 .64783 .10300 Uiso ? ? 1.00000 ? ? H116 .64130 .37149 .67268 .07400 Uiso ? ? 1.00000 ? ? H122 .55594 .18110 .70402 .07800 Uiso ? ? 1.00000 ? ? H123 .50787 .35303 .68363 .08900 Uiso ? ? 1.00000 ? ? H124 .49729 .50836 .59695 .09400 Uiso ? ? 1.00000 ? ? H125 .53453 .50367 .53287 .09500 Uiso ? ? 1.00000 ? ? H126 .58143 .32701 .54812 .09000 Uiso ? ? 1.00000 ? ? H132 .54173 .08143 .52372 .09000 Uiso ? ? 1.00000 ? ? H133 .52261 -.08900 .44016 .10900 Uiso ? ? 1.00000 ? ? H134 .55881 -.28496 .44048 .10400 Uiso ? ? 1.00000 ? ? H135 .61263 -.33381 .53031 .10700 Uiso ? ? 1.00000 ? ? H136 .63500 -.16318 .61401 .08500 Uiso ? ? 1.00000 ? ? H12a .74837 .02222 .67909 .12300 Uiso ? ? 1.00000 ? ? H12b .77505 -.04225 .74275 .12300 Uiso ? ? 1.00000 ? ? H12c .73364 -.09576 .71321 .12300 Uiso ? ? 1.00000 ? ? H42 .55603 .48287 .77755 .08300 Uiso ? ? 1.00000 ? ? H43 .52979 .67400 .81504 .10300 Uiso ? ? 1.00000 ? ? H44 .55688 .75603 .92128 .09900 Uiso ? ? 1.00000 ? ? H45 .61561 .67850 .98147 .10600 Uiso ? ? 1.00000 ? ? H46 .64523 .49629 .94448 .08700 Uiso ? ? 1.00000 ? ? H1 .70612 .26878 .81581 .06900 Uiso ? ? 1.00000 ? ? H011a .63155 -.06590 .93188 .13800 Uiso ? ? 1.00000 ? ? H011b .66725 -.02675 .91700 .13800 Uiso ? ? 1.00000 ? ? H011c .63414 .07352 .89773 .13800 Uiso ? ? 1.00000 ? ? H021a .56374 .13269 .80130 .11500 Uiso ? ? 1.00000 ? ? H021b .55869 .01485 .84649 .11500 Uiso ? ? 1.00000 ? ? H021c .53418 .01554 .77405 .11500 Uiso ? ? 1.00000 ? ? H031a .54829 -.24057 .65313 .27000 Uiso ? ? 1.00000 ? ? H031b .52697 -.18798 .69752 .27000 Uiso ? ? 1.00000 ? ? H031c .53177 -.08335 .64361 .27000 Uiso ? ? 1.00000 ? ? H041a .61620 -.44246 .72689 .15000 Uiso ? ? 1.00000 ? ? H041b .64186 -.35324 .70035 .15000 Uiso ? ? 1.00000 ? ? H041c .59856 -.35738 .66339 .15000 Uiso ? ? 1.00000 ? ? H051a .68950 -.19784 .87442 .15100 Uiso ? ? 1.00000 ? ? H051b .67292 -.34615 .85233 .15100 Uiso ? ? 1.00000 ? ? H051c .69234 -.25488 .80944 .15100 Uiso ? ? 1.00000 ? ? H101a .81481 .30576 1.01751 .42000 Uiso ? ? .50000 ? ? H101b .79179 .33276 .94550 .42000 Uiso ? ? .50000 ? ? H101c .81949 .20713 .96448 .42000 Uiso ? ? .50000 ? ? H102a .78449 .10255 1.01400 .50000 Uiso ? ? .50000 ? ? H102b .76147 .12955 .94198 .50000 Uiso ? ? .50000 ? ? H103a .73024 .28041 .96285 .50000 Uiso ? ? .50000 ? ? H103b .76228 .32984 1.02389 .50000 Uiso ? ? .50000 ? ? H104a .75564 .12913 1.07526 .55000 Uiso ? ? .50000 ? ? H104b .72241 .08602 1.01469 .55000 Uiso ? ? .50000 ? ? H105a .69040 .28312 1.02640 .34000 Uiso ? ? .50000 ? ? H105b .72363 .32624 1.08697 .34000 Uiso ? ? .50000 ? ? H105c .70086 .19137 1.08844 .34000 Uiso ? ? .50000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru .0438(4) .0358(4) .0433(4) -.0025(6) .0157(3) -.0002(5) P1 .0445(15) .0444(16) .0396(14) .0007(13) .0153(11) -.0021(13) C111 .054(6) .045(6) .046(6) -.002(5) .010(5) .011(5) C112 .064(7) .075(8) .059(6) -.000(6) .035(5) -.000(6) C113 .084(8) .104(9) .078(8) .004(7) .051(7) .020(7) C114 .087(8) .094(9) .103(9) -.031(7) .041(7) .021(7) C115 .108(9) .055(7) .081(8) -.020(7) .028(7) .003(6) C116 .068(7) .057(7) .063(7) -.008(5) .032(5) .004(5) C121 .043(5) .052(6) .037(5) .002(5) .004(4) -.011(5) C122 .056(6) .058(7) .055(6) .004(5) .008(5) .007(5) C123 .057(6) .087(8) .062(7) .014(6) .015(5) -.023(6) C124 .050(6) .065(7) .093(8) .023(5) -.007(6) -.016(6) C125 .055(6) .084(8) .081(8) .016(6) .010(6) .021(6) C126 .059(7) .089(8) .060(7) .029(6) .023(5) .020(6) C131 .057(5) .057(7) .044(5) -.010(6) .021(4) -.004(5) C132 .071(6) .084(7) .047(5) -.006(8) .018(5) -.007(7) C133 .069(7) .131(10) .064(7) -.025(7) .022(6) -.035(8) C134 .113(9) .090(9) .063(7) -.035(7) .038(7) -.045(7) C135 .115(9) .061(7) .081(8) -.010(7) .038(7) -.036(7) C136 .066(7) .059(7) .068(7) -.007(5) .020(6) -.013(6) O11 .039(3) .050(4) .058(4) .000(3) .013(3) -.003(4) O12 .052(4) .073(5) .092(5) -.008(4) .019(4) -.008(4) C12 .061(6) .101(9) .111(8) .008(8) .036(6) -.020(9) C1 .058(6) .050(6) .056(6) -.009(5) .019(5) -.008(5) C11 .032(5) .068(7) .060(6) -.010(5) .009(5) .009(5) C2 .035(5) .045(6) .046(5) .000(4) .013(4) -.003(5) C3 .062(6) .041(6) .047(6) -.016(5) .018(5) .000(5) C4 .079(7) .042(6) .060(6) -.011(5) .036(5) -.006(5) C41 .079(6) .035(7) .055(6) -.021(5) .042(5) -.008(5) C42 .084(7) .062(8) .065(6) -.006(6) .027(5) -.014(6) C43 .102(8) .071(8) .085(8) .010(7) .053(7) .002(7) C44 .103(9) .065(8) .103(9) .007(7) .070(7) -.010(7) C45 .123(10) .085(9) .078(8) -.028(7) .062(7) -.039(7) C46 .074(6) .084(9) .059(6) -.005(6) .030(5) -.010(6) C01 .067(6) .058(6) .035(5) -.010(5) .021(5) .003(5) C011 .140(10) .086(10) .053(6) -.035(8) .029(6) -.005(6) C02 .059(6) .040(6) .058(6) -.013(4) .031(5) .006(4) C021 .097(8) .090(10) .091(8) .013(7) .067(7) -.000(7) C03 .052(6) .048(6) .061(6) -.015(5) .011(5) .003(5) C031 .067(7) .118(10) .077(8) -.032(7) .017(6) .000(7) C04 .084(7) .047(6) .074(7) -.007(6) .037(6) .015(6) C041 .170(12) .040(7) .128(10) -.008(7) .093(10) -.016(7) C05 .066(7) .058(7) .067(7) .011(6) .030(6) .030(6) C051 .086(8) .105(10) .130(11) .034(8) .032(8) .077(9) # 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 Ru P1 . . 2.281(3) ? Ru O11 . . 2.156(5) ? Ru C2 . . 2.032(8) ? Ru C01 . . 2.183(10) ? Ru C02 . . 2.194(10) ? Ru C03 . . 2.189(9) ? Ru C04 . . 2.224(9) ? Ru C05 . . 2.178(9) ? P1 C111 . . 1.859(10) ? P1 C121 . . 1.842(9) ? P1 C131 . . 1.832(9) ? C111 C112 . . 1.364(14) ? C111 C116 . . 1.381(12) ? C112 C113 . . 1.403(16) ? C112 H112 . . 1.009(10) ? C113 C114 . . 1.341(16) ? C113 H113 . . .979(13) ? C114 C115 . . 1.373(18) ? C114 H114 . . .980(12) ? C115 C116 . . 1.374(16) ? C115 H115 . . 1.007(10) ? C116 H116 . . .992(11) ? C121 C122 . . 1.375(14) ? C121 C126 . . 1.365(13) ? C122 C123 . . 1.388(13) ? C122 H122 . . .988(9) ? C123 C124 . . 1.354(14) ? C123 H123 . . .981(11) ? C124 C125 . . 1.371(17) ? C124 H124 . . .986(9) ? C125 C126 . . 1.379(14) ? C125 H125 . . .992(10) ? C126 H126 . . .988(11) ? C131 C132 . . 1.397(10) ? C131 C136 . . 1.394(13) ? C132 C133 . . 1.398(15) ? C132 H132 . . .988(11) ? C133 C134 . . 1.358(17) ? C133 H133 . . .982(9) ? C134 C135 . . 1.354(13) ? C134 H134 . . .968(10) ? C135 C136 . . 1.385(14) ? C135 H135 . . .995(11) ? C136 H136 . . 1.003(8) ? O11 C11 . . 1.227(10) ? O12 C12 . . 1.422(15) ? O12 C11 . . 1.357(11) ? C12 H12a . . .965(12) ? C12 H12b . . .967(9) ? C12 H12c . . .981(12) ? C1 C11 . . 1.442(14) ? C1 C2 . . 1.346(12) ? C1 H1 . . .995(8) ? C2 C3 . . 1.407(13) ? C3 C4 . . 1.186(14) ? C4 C41 . . 1.441(14) ? C41 C42 . . 1.380(12) ? C41 C46 . . 1.363(12) ? C42 C43 . . 1.372(16) ? C42 H42 . . .986(9) ? C43 C44 . . 1.347(14) ? C43 H43 . . .965(10) ? C44 C45 . . 1.347(14) ? C44 H44 . . .986(12) ? C45 C46 . . 1.376(16) ? C45 H45 . . .974(10) ? C46 H46 . . .984(8) ? C01 C011 . . 1.490(12) ? C01 C02 . . 1.424(11) ? C01 C05 . . 1.405(14) ? C011 H011a . . .944(12) ? C011 H011b . . .977(11) ? C011 H011c . . .965(12) ? C02 C021 . . 1.482(15) ? C02 C03 . . 1.441(13) ? C021 H021a . . .977(11) ? C021 H021b . . .946(12) ? C021 H021c . . .966(9) ? C03 C031 . . 1.518(11) ? C03 C04 . . 1.395(13) ? C031 H031a . . .963(12) ? C031 H031b . . .961(12) ? C031 H031c . . 1.073(11) ? C04 C041 . . 1.510(15) ? C04 C05 . . 1.430(12) ? C041 H041a . . .946(11) ? C041 H041b . . .959(14) ? C041 H041c . . .966(11) ? C05 C051 . . 1.508(14) ? C051 H051a . . 1.000(12) ? C051 H051b . . .937(13) ? C051 H051c . . .942(15) ? C101 C102 . . 1.40(6) ? C101 H101a . . 1.01(5) ? C101 H101b . . .88(4) ? C101 H101c . . .99(5) ? C101 C104 . '7 657' 1.49(6) ? C101 C105 . '7 657' .79(6) ? C101 H105a . '7 657' .57(4) ? C101 H105c . '7 657' 1.41(6) ? C102 C103 . . 1.30(4) ? C102 H102a . . .96(3) ? C102 H102b . . .95(3) ? C102 C104 . '7 657' 1.61(3) ? C102 C105 . '7 657' 1.50(6) ? C102 H103a . '7 657' 1.32(4) ? C102 H103b . '7 657' 1.32(5) ? C103 C104 . . 1.41(5) ? C103 H103a . . .9485(8) ? C103 H103b . . .9489(4) ? C103 C104 . '7 657' 1.41(5) ? C103 H103a . '7 657' .9485(8) ? C103 H103b . '7 657' .9489(4) ? C104 C105 . . 1.45(6) ? C104 H104a . . .93(4) ? C104 H104b . . .97(3) ? C104 H101b . '7 657' 1.22(6) ? C104 H103a . '7 657' 1.40(5) ? C104 H103b . '7 657' 1.42(6) ? C105 H105a . . .98(3) ? C105 H105b . . .94(3) ? C105 H105c . . .96(4) ? C105 H101b . '7 657' .79(3) ? C105 H101c . '7 657' 1.21(3) ? H101b H105c . '7 657' .9069(10) ? H101c H105a . '7 657' .4912(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 P1 Ru O11 . . . 87.73(16) ? P1 Ru C2 . . . 90.3(2) ? P1 Ru C01 . . . 154.2(2) ? P1 Ru C02 . . . 116.6(2) ? P1 Ru C03 . . . 99.6(2) ? P1 Ru C04 . . . 115.2(2) ? P1 Ru C05 . . . 152.3(2) ? O11 Ru C2 . . . 77.0(3) ? O11 Ru C01 . . . 118.0(3) ? O11 Ru C02 . . . 155.2(2) ? O11 Ru C03 . . . 138.1(3) ? O11 Ru C04 . . . 103.1(3) ? O11 Ru C05 . . . 92.9(3) ? C2 Ru C01 . . . 93.9(3) ? C2 Ru C02 . . . 105.9(3) ? C2 Ru C03 . . . 143.3(4) ? C2 Ru C04 . . . 154.4(3) ? C2 Ru C05 . . . 116.8(3) ? C01 Ru C02 . . . 38.0(3) ? C01 Ru C03 . . . 63.0(3) ? C01 Ru C04 . . . 63.1(4) ? C01 Ru C05 . . . 37.6(4) ? C02 Ru C03 . . . 38.4(3) ? C02 Ru C04 . . . 63.4(4) ? C02 Ru C05 . . . 63.4(3) ? C03 Ru C04 . . . 36.8(3) ? C03 Ru C05 . . . 62.5(3) ? C04 Ru C05 . . . 37.9(3) ? Ru P1 C111 . . . 115.2(2) ? Ru P1 C121 . . . 120.3(3) ? Ru P1 C131 . . . 114.5(3) ? C111 P1 C121 . . . 99.8(4) ? C111 P1 C131 . . . 101.2(4) ? C121 P1 C131 . . . 103.0(4) ? P1 C111 C112 . . . 122.5(7) ? P1 C111 C116 . . . 117.8(8) ? C112 C111 C116 . . . 119.6(9) ? C111 C112 C113 . . . 118.1(9) ? C111 C112 H112 . . . 120.3(9) ? C113 C112 H112 . . . 121.5(10) ? C112 C113 C114 . . . 122.3(12) ? C112 C113 H113 . . . 119.2(10) ? C114 C113 H113 . . . 118.5(12) ? C113 C114 C115 . . . 119.3(11) ? C113 C114 H114 . . . 122.5(13) ? C115 C114 H114 . . . 118.2(11) ? C114 C115 C116 . . . 119.6(10) ? C114 C115 H115 . . . 122.3(11) ? C116 C115 H115 . . . 118.1(11) ? C111 C116 C115 . . . 121.0(10) ? C111 C116 H116 . . . 119.7(10) ? C115 C116 H116 . . . 119.4(9) ? P1 C121 C122 . . . 118.1(6) ? P1 C121 C126 . . . 123.1(8) ? C122 C121 C126 . . . 118.8(8) ? C121 C122 C123 . . . 121.3(9) ? C121 C122 H122 . . . 120.7(9) ? C123 C122 H122 . . . 117.9(10) ? C122 C123 C124 . . . 119.3(10) ? C122 C123 H123 . . . 122.6(9) ? C124 C123 H123 . . . 118.1(10) ? C123 C124 C125 . . . 119.6(9) ? C123 C124 H124 . . . 121.1(11) ? C125 C124 H124 . . . 119.2(10) ? C124 C125 C126 . . . 121.2(10) ? C124 C125 H125 . . . 117.3(9) ? C126 C125 H125 . . . 121.5(11) ? C121 C126 C125 . . . 119.7(10) ? C121 C126 H126 . . . 120.4(9) ? C125 C126 H126 . . . 119.9(10) ? P1 C131 C132 . . . 123.8(8) ? P1 C131 C136 . . . 116.7(5) ? C132 C131 C136 . . . 119.4(8) ? C131 C132 C133 . . . 118.3(10) ? C131 C132 H132 . . . 120.5(9) ? C133 C132 H132 . . . 121.1(7) ? C132 C133 C134 . . . 121.4(8) ? C132 C133 H133 . . . 117.6(11) ? C134 C133 H133 . . . 120.9(11) ? C133 C134 C135 . . . 120.2(10) ? C133 C134 H134 . . . 117.7(9) ? C135 C134 H134 . . . 122.1(11) ? C134 C135 C136 . . . 120.7(10) ? C134 C135 H135 . . . 119.5(10) ? C136 C135 H135 . . . 119.7(9) ? C131 C136 C135 . . . 119.8(8) ? C131 C136 H136 . . . 120.5(9) ? C135 C136 H136 . . . 119.7(9) ? Ru O11 C11 . . . 112.2(6) ? C12 O12 C11 . . . 115.1(7) ? O12 C12 H12a . . . 111.4(11) ? O12 C12 H12b . . . 112.0(9) ? O12 C12 H12c . . . 112.9(10) ? H12a C12 H12b . . . 106.5(11) ? H12a C12 H12c . . . 105.7(10) ? H12b C12 H12c . . . 107.9(12) ? C11 C1 C2 . . . 112.9(7) ? C11 C1 H1 . . . 124.0(9) ? C2 C1 H1 . . . 123.1(9) ? O11 C11 O12 . . . 121.8(8) ? O11 C11 C1 . . . 121.1(8) ? O12 C11 C1 . . . 117.0(7) ? Ru C2 C1 . . . 116.1(6) ? Ru C2 C3 . . . 124.8(6) ? C1 C2 C3 . . . 118.8(7) ? C2 C3 C4 . . . 177.7(8) ? C3 C4 C41 . . . 178.9(9) ? C4 C41 C42 . . . 120.2(8) ? C4 C41 C46 . . . 121.5(8) ? C42 C41 C46 . . . 118.2(9) ? C41 C42 C43 . . . 120.8(8) ? C41 C42 H42 . . . 120.0(10) ? C43 C42 H42 . . . 119.2(9) ? C42 C43 C44 . . . 120.1(9) ? C42 C43 H43 . . . 120.7(10) ? C44 C43 H43 . . . 119.1(11) ? C43 C44 C45 . . . 119.4(11) ? C43 C44 H44 . . . 121.6(10) ? C45 C44 H44 . . . 118.9(10) ? C44 C45 C46 . . . 121.5(9) ? C44 C45 H45 . . . 119.4(12) ? C46 C45 H45 . . . 119.1(10) ? C41 C46 C45 . . . 119.8(8) ? C41 C46 H46 . . . 119.5(10) ? C45 C46 H46 . . . 120.7(9) ? Ru C01 C011 . . . 127.8(7) ? Ru C01 C02 . . . 71.4(5) ? Ru C01 C05 . . . 71.0(6) ? C011 C01 C02 . . . 125.6(9) ? C011 C01 C05 . . . 125.5(8) ? C02 C01 C05 . . . 108.6(7) ? C01 C011 H011a . . . 115.6(10) ? C01 C011 H011b . . . 114.5(11) ? C01 C011 H011c . . . 107.9(8) ? H011a C011 H011b . . . 107.4(9) ? H011a C011 H011c . . . 107.3(12) ? H011b C011 H011c . . . 103.2(10) ? Ru C02 C01 . . . 70.6(6) ? Ru C02 C021 . . . 133.7(7) ? Ru C02 C03 . . . 70.6(6) ? C01 C02 C021 . . . 125.0(8) ? C01 C02 C03 . . . 105.8(8) ? C021 C02 C03 . . . 127.8(7) ? C02 C021 H021a . . . 111.0(10) ? C02 C021 H021b . . . 112.1(9) ? C02 C021 H021c . . . 112.5(10) ? H021a C021 H021b . . . 107.0(10) ? H021a C021 H021c . . . 106.0(9) ? H021b C021 H021c . . . 107.8(12) ? Ru C03 C02 . . . 71.0(5) ? Ru C03 C031 . . . 129.7(7) ? Ru C03 C04 . . . 72.9(5) ? C02 C03 C031 . . . 123.6(8) ? C02 C03 C04 . . . 110.0(7) ? C031 C03 C04 . . . 125.8(9) ? C03 C031 H031a . . . 106.8(9) ? C03 C031 H031b . . . 107.4(9) ? C03 C031 H031c . . . 127.3(10) ? H031a C031 H031b . . . 106.7(11) ? H031a C031 H031c . . . 103.8(9) ? H031b C031 H031c . . . 103.4(9) ? Ru C04 C03 . . . 70.2(5) ? Ru C04 C041 . . . 131.3(8) ? Ru C04 C05 . . . 69.3(5) ? C03 C04 C041 . . . 127.8(8) ? C03 C04 C05 . . . 106.6(8) ? C041 C04 C05 . . . 125.1(8) ? C04 C041 H041a . . . 110.2(12) ? C04 C041 H041b . . . 109.3(9) ? C04 C041 H041c . . . 110.5(10) ? H041a C041 H041b . . . 108.6(11) ? H041a C041 H041c . . . 108.4(11) ? H041b C041 H041c . . . 109.9(14) ? Ru C05 C01 . . . 71.4(5) ? Ru C05 C04 . . . 72.8(5) ? Ru C05 C051 . . . 123.4(8) ? C01 C05 C04 . . . 108.9(8) ? C01 C05 C051 . . . 127.8(8) ? C04 C05 C051 . . . 123.3(9) ? C05 C051 H051a . . . 102.6(10) ? C05 C051 H051b . . . 105.6(10) ? C05 C051 H051c . . . 114.2(11) ? H051a C051 H051b . . . 106.3(13) ? H051a C051 H051c . . . 106.6(11) ? H051b C051 H051c . . . 119.9(14) ? C102 C101 H101a . . . 107(5) ? C102 C101 H101b . . . 115(4) ? C102 C101 H101c . . . 109(3) ? C102 C101 C104 . . '7 657' 68(3) ? C102 C101 C105 . . '7 657' 82(4) ? C102 C101 H105a . . '7 657' 90(4) ? C102 C101 H105c . . '7 657' 122(4) ? H101a C101 H101b . . . 110(3) ? H101a C101 H101c . . . 102(4) ? H101a C101 C104 . . '7 657' 101(4) ? H101a C101 C105 . . '7 657' 166(5) ? H101a C101 H105a . . '7 657' 100(6) ? H101a C101 H105c . . '7 657' 129(4) ? H101b C101 H101c . . . 113(7) ? H101b C101 C104 . . '7 657' 55(3) ? H101b C101 C105 . . '7 657' 56(4) ? H101b C101 H105a . . '7 657' 131(10) ? H101b C101 H105c . . '7 657' 39(3) ? H101c C101 C104 . . '7 657' 157(5) ? H101c C101 C105 . . '7 657' 85(6) ? H101c C101 H105a . . '7 657' 21(3) ? H101c C101 H105c . . '7 657' 76(4) ? C104 C101 C105 '7 657' . '7 657' 72(4) ? C104 C101 H105a '7 657' . '7 657' 153(5) ? C104 C101 H105c '7 657' . '7 657' 87(3) ? C105 C101 H105a '7 657' . '7 657' 91(7) ? C105 C101 H105c '7 657' . '7 657' 40(4) ? H105a C101 H105c '7 657' . '7 657' 93(7) ? C101 C102 C103 . . . 108(2) ? C101 C102 H102a . . . 112(4) ? C101 C102 H102b . . . 107(5) ? C101 C102 C104 . . '7 657' 59(2) ? C101 C102 C105 . . '7 657' 31(3) ? C101 C102 H103a . . '7 657' 104(3) ? C101 C102 H103b . . '7 657' 142(2) ? C103 C102 H102a . . . 111(4) ? C103 C102 H102b . . . 111(3) ? C103 C102 C104 . . '7 657' 57(2) ? C103 C102 C105 . . '7 657' 112.6(17) ? C103 C102 H103a . . '7 657' 42.5(14) ? C103 C102 H103b . . '7 657' 42.5(15) ? H102a C102 H102b . . . 107.7(14) ? H102a C102 C104 . . '7 657' 154(3) ? H102a C102 C105 . . '7 657' 130(4) ? H102a C102 H103a . . '7 657' 75(3) ? H102a C102 H103b . . '7 657' 104(3) ? H102b C102 C104 . . '7 657' 99(3) ? H102b C102 C105 . . '7 657' 77(3) ? H102b C102 H103a . . '7 657' 146(5) ? H102b C102 H103b . . '7 657' 74(3) ? C104 C102 C105 '7 657' . '7 657' 56(3) ? C104 C102 H103a '7 657' . '7 657' 83(2) ? C104 C102 H103b '7 657' . '7 657' 83(2) ? C105 C102 H103a '7 657' . '7 657' 128.7(17) ? C105 C102 H103b '7 657' . '7 657' 124(2) ? H103a C102 H103b '7 657' . '7 657' 72(3) ? C102 C103 C104 . . . 107(2) ? C102 C103 H103a . . . 110.0(16) ? C102 C103 H103b . . . 109.8(13) ? C102 C103 C102 . . '7 657' 180.0000 ? C102 C103 C104 . . '7 657' 73(2) ? C102 C103 H103a . . '7 657' 70.0(16) ? C102 C103 H103b . . '7 657' 70.2(13) ? C104 C103 H103a . . . 110.8(17) ? C104 C103 H103b . . . 109.5(16) ? C104 C103 C102 . . '7 657' 73(2) ? C104 C103 C104 . . '7 657' 180.0000 ? C104 C103 H103a . . '7 657' 69.2(17) ? C104 C103 H103b . . '7 657' 70.5(16) ? H103a C103 H103b . . . 109.41(5) ? H103a C103 C102 . . '7 657' 70.0(16) ? H103a C103 C104 . . '7 657' 69.2(17) ? H103a C103 H103a . . '7 657' 180.0000 ? H103a C103 H103b . . '7 657' 70.59(5) ? H103b C103 C102 . . '7 657' 70.2(13) ? H103b C103 C104 . . '7 657' 70.5(16) ? H103b C103 H103a . . '7 657' 70.59(5) ? H103b C103 H103b . . '7 657' 180.0000 ? C102 C103 C104 '7 657' . '7 657' 107(2) ? C102 C103 H103a '7 657' . '7 657' 110.0(16) ? C102 C103 H103b '7 657' . '7 657' 109.8(13) ? C104 C103 H103a '7 657' . '7 657' 110.8(17) ? C104 C103 H103b '7 657' . '7 657' 109.5(16) ? H103a C103 H103b '7 657' . '7 657' 109.41(5) ? C103 C104 C105 . . . 108(2) ? C103 C104 H104a . . . 112(4) ? C103 C104 H104b . . . 109(4) ? C103 C104 C101 . . '7 657' 97(3) ? C103 C104 C102 . . '7 657' 50(2) ? C103 C104 H101b . . '7 657' 133(2) ? C103 C104 H103a . . '7 657' 39.5(14) ? C103 C104 H103b . . '7 657' 39.2(15) ? C105 C104 H104a . . . 109(5) ? C105 C104 H104b . . . 108(4) ? C105 C104 C101 . . '7 657' 31(3) ? C105 C104 C102 . . '7 657' 58(2) ? C105 C104 H101b . . '7 657' 32.8(17) ? C105 C104 H103a . . '7 657' 121(2) ? C105 C104 H103b . . '7 657' 124(3) ? H104a C104 H104b . . . 109(2) ? H104a C104 C101 . . '7 657' 139(6) ? H104a C104 C102 . . '7 657' 129(3) ? H104a C104 H101b . . '7 657' 108(5) ? H104a C104 H103a . . '7 657' 72(3) ? H104a C104 H103b . . '7 657' 124(5) ? H104b C104 C101 . . '7 657' 86(3) ? H104b C104 C102 . . '7 657' 121(4) ? H104b C104 H101b . . '7 657' 79(3) ? H104b C104 H103a . . '7 657' 127(5) ? H104b C104 H103b . . '7 657' 70(3) ? C101 C104 C102 '7 657' . '7 657' 53(3) ? C101 C104 H101b '7 657' . '7 657' 36(3) ? C101 C104 H103a '7 657' . '7 657' 129(2) ? C101 C104 H103b '7 657' . '7 657' 97(3) ? C102 C104 H101b '7 657' . '7 657' 85(3) ? C102 C104 H103a '7 657' . '7 657' 76(2) ? C102 C104 H103b '7 657' . '7 657' 75(2) ? H101b C104 H103a '7 657' . '7 657' 154(3) ? H101b C104 H103b '7 657' . '7 657' 126(3) ? H103a C104 H103b '7 657' . '7 657' 67(3) ? C104 C105 H105a . . . 111(3) ? C104 C105 H105b . . . 112(3) ? C104 C105 H105c . . . 110(3) ? C104 C105 C101 . . '7 657' 77(5) ? C104 C105 C102 . . '7 657' 66(3) ? C104 C105 H101b . . '7 657' 57(3) ? C104 C105 H101c . . '7 657' 132(3) ? H105a C105 H105b . . . 108(2) ? H105a C105 H105c . . . 106(3) ? H105a C105 C101 . . '7 657' 36(3) ? H105a C105 C102 . . '7 657' 72(2) ? H105a C105 H101b . . '7 657' 97(3) ? H105a C105 H101c . . '7 657' 23.1(8) ? H105b C105 H105c . . . 110(4) ? H105b C105 C101 . . '7 657' 134(4) ? H105b C105 C102 . . '7 657' 76(2) ? H105b C105 H101b . . '7 657' 155(4) ? H105b C105 H101c . . '7 657' 103(2) ? H105c C105 C101 . . '7 657' 108(5) ? H105c C105 C102 . . '7 657' 174(3) ? H105c C105 H101b . . '7 657' 62(2) ? H105c C105 H101c . . '7 657' 87(3) ? C101 C105 C102 '7 657' . '7 657' 67(5) ? C101 C105 H101b '7 657' . '7 657' 68(3) ? C101 C105 H101c '7 657' . '7 657' 54(4) ? C102 C105 H101b '7 657' . '7 657' 113(4) ? C102 C105 H101c '7 657' . '7 657' 92(2) ? H101b C105 H101c '7 657' . '7 657' 100(3) ? C101 H101b C104 . . '7 657' 89(4) ? C101 H101b C105 . . '7 657' 56(4) ? C101 H101b H105c . . '7 657' 104(4) ? C104 H101b C105 '7 657' . '7 657' 90(3) ? C104 H101b H105c '7 657' . '7 657' 140(2) ? C105 H101b H105c '7 657' . '7 657' 68(3) ? C101 H101c C105 . . '7 657' 40(3) ? C101 H101c H105a . . '7 657' 24(3) ? C105 H101c H105a '7 657' . '7 657' 51.6(18) ? C103 H103a C102 . . '7 657' 67.5(15) ? C103 H103a C104 . . '7 657' 71.3(17) ? C102 H103a C104 '7 657' . '7 657' 107(3) ? C103 H103b C102 . . '7 657' 67.4(11) ? C103 H103b C104 . . '7 657' 70.3(12) ? C102 H103b C104 '7 657' . '7 657' 106(3) ? C105 H105a C101 . . '7 657' 53(6) ? C105 H105a H101c . . '7 657' 105(2) ? C101 H105a H101c '7 657' . '7 657' 135(6) ? C105 H105c C101 . . '7 657' 32(2) ? C105 H105c H101b . . '7 657' 49.9(18) ? C101 H105c H101b '7 657' . '7 657' 37.1(17) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru C111 3.502(10) . . ? Ru C121 3.582(8) . . ? Ru C122 3.749(9) . . ? Ru C131 3.468(9) . . ? Ru C136 3.707(11) . . ? Ru C1 2.889(9) . . ? Ru C11 2.855(8) . . ? Ru C3 3.061(9) . . ? Ru C4 4.091(9) . . ? Ru C011 3.312(11) . . ? Ru C021 3.392(13) . . ? Ru C031 3.368(10) . . ? Ru C041 3.415(10) . . ? Ru C051 3.262(12) . . ? Ru H122 3.1877(15) . . ? Ru H136 3.267(4) . . ? Ru H011b 3.581(5) . . ? Ru H011c 3.404(5) . . ? Ru H021a 3.4296(19) . . ? Ru H031a 3.7782(19) . . ? Ru H031c 3.702(2) . . ? Ru H041b 3.4903(16) . . ? Ru H041c 3.7547(18) . . ? Ru H051a 3.506(3) . . ? Ru H051c 3.3191(15) . . ? P1 C112 2.836(11) . . ? P1 C116 2.784(10) . . ? P1 C122 2.770(10) . . ? P1 C126 2.829(10) . . ? P1 C132 2.856(9) . . ? P1 C136 2.757(10) . . ? P1 O11 3.075(5) . . ? P1 C2 3.063(8) . . ? C111 C113 2.374(16) . . ? C111 C114 2.763(16) . . ? C111 C115 2.397(13) . . ? C111 C121 2.832(13) . . ? C111 C131 2.853(12) . . ? C111 H112 2.065(9) . . ? C111 H116 2.061(9) . . ? C112 C114 2.403(15) . . ? C112 C115 2.762(14) . . ? C112 C116 2.372(14) . . ? C112 H113 2.066(11) . . ? C113 C115 2.342(16) . . ? C113 C116 2.709(17) . . ? C113 H112 2.114(11) . . ? C113 H114 2.042(11) . . ? C114 C116 2.374(17) . . ? C114 H113 2.003(12) . . ? C114 H115 2.092(12) . . ? C115 H114 2.029(13) . . ? C115 H116 2.051(13) . . ? C116 H115 2.051(9) . . ? C121 C123 2.409(14) . . ? C121 C124 2.766(13) . . ? C121 C125 2.373(13) . . ? C121 C131 2.876(13) . . ? C121 H122 2.063(10) . . ? C121 H126 2.051(9) . . ? C121 H132 2.611(8) . . ? C122 C124 2.366(13) . . ? C122 C125 2.711(14) . . ? C122 C126 2.359(15) . . ? C122 H123 2.088(10) . . ? C123 C125 2.356(16) . . ? C123 C126 2.756(16) . . ? C123 H122 2.047(9) . . ? C123 H124 2.046(9) . . ? C124 C126 2.396(15) . . ? C124 H123 2.012(12) . . ? C124 H125 2.028(12) . . ? C125 H124 2.043(11) . . ? C125 H126 2.058(11) . . ? C126 H125 2.077(9) . . ? C126 H132 2.670(10) . . ? C131 C133 2.400(12) . . ? C131 C134 2.770(13) . . ? C131 C135 2.405(14) . . ? C131 H112 2.659(9) . . ? C131 H132 2.081(8) . . ? C131 H136 2.090(8) . . ? C132 C134 2.403(16) . . ? C132 C135 2.769(15) . . ? C132 C136 2.410(13) . . ? C132 H133 2.047(8) . . ? C133 C135 2.351(14) . . ? C133 C136 2.745(12) . . ? C133 H132 2.087(12) . . ? C133 H134 2.001(12) . . ? C134 C136 2.380(13) . . ? C134 H133 2.044(11) . . ? C134 H135 2.038(10) . . ? C135 H134 2.040(9) . . ? C135 H136 2.074(10) . . ? C136 H112 2.512(10) . . ? C136 H135 2.068(10) . . ? O11 O12 2.259(8) . . ? O11 C12 2.619(12) . . ? O11 C1 2.327(11) . . ? O11 C2 2.609(11) . . ? O11 H12c 2.217(5) . . ? O12 C1 2.387(12) . . ? O12 H12a 1.989(8) . . ? O12 H12b 1.997(7) . . ? O12 H12c 2.018(7) . . ? O12 H1 2.645(7) . . ? C12 C11 2.345(15) . . ? C1 C3 2.369(14) . . ? C11 C2 2.324(13) . . ? C11 H12c 2.423(10) . . ? C11 H1 2.161(9) . . ? C2 C4 2.592(13) . . ? C2 H1 2.065(8) . . ? C3 C41 2.627(13) . . ? C3 H1 2.598(9) . . ? C4 C42 2.446(14) . . ? C4 C46 2.446(14) . . ? C4 H42 2.628(9) . . ? C4 H46 2.628(9) . . ? C41 C43 2.393(14) . . ? C41 C44 2.757(15) . . ? C41 C45 2.369(15) . . ? C41 H42 2.058(7) . . ? C41 H46 2.037(7) . . ? C42 C44 2.356(15) . . ? C42 C45 2.698(14) . . ? C42 C46 2.353(11) . . ? C42 H43 2.041(10) . . ? C43 C45 2.326(13) . . ? C43 C46 2.727(13) . . ? C43 H42 2.043(11) . . ? C43 H44 2.044(11) . . ? C44 C46 2.376(14) . . ? C44 H43 2.003(10) . . ? C44 H45 2.012(9) . . ? C45 H44 2.018(11) . . ? C45 H46 2.060(12) . . ? C46 H45 2.035(10) . . ? C01 C021 2.578(14) . . ? C01 C03 2.284(11) . . ? C01 C04 2.306(13) . . ? C01 C051 2.616(15) . . ? C01 H011a 2.080(9) . . ? C01 H011b 2.094(7) . . ? C01 H011c 2.009(9) . . ? C01 H051a 2.598(9) . . ? C011 C02 2.592(12) . . ? C011 C05 2.574(15) . . ? C011 H051a 2.690(12) . . ? C02 C031 2.607(13) . . ? C02 C04 2.323(14) . . ? C02 C05 2.298(13) . . ? C02 H021a 2.047(9) . . ? C02 H021b 2.037(10) . . ? C02 H021c 2.056(9) . . ? C021 C03 2.625(15) . . ? C021 H122 2.575(12) . . ? C03 C041 2.610(15) . . ? C03 C05 2.265(11) . . ? C03 H031a 2.019(8) . . ? C03 H031b 2.025(8) . . ? C03 H031c 2.331(8) . . ? C031 C04 2.594(13) . . ? C04 C051 2.586(13) . . ? C04 H031a 2.621(8) . . ? C04 H041a 2.040(9) . . ? C04 H041b 2.039(11) . . ? C04 H041c 2.059(9) . . ? C041 C05 2.609(15) . . ? C05 H051a 1.984(8) . . ? C05 H051b 1.977(9) . . ? C05 H051c 2.081(10) . . ? C101 C103 2.19(6) . . ? C101 H102a 1.96(5) . . ? C101 H102b 1.90(4) . . ? C101 H103a 2.13(6) . '7 657' ? C101 H103a 2.61(5) . . ? C101 H103b 2.18(6) . . ? C101 H103b 2.57(5) . '7 657' ? C101 H104a 2.28(4) . '7 657' ? C101 H104b 1.72(4) . '7 657' ? C101 H105b 1.59(5) . '7 657' ? C102 C102 2.59(6) . '7 657' ? C102 C104 2.18(8) . . ? C102 H101a 1.95(3) . . ? C102 H101b 1.94(3) . . ? C102 H101c 1.95(5) . . ? C102 H103a 1.85(4) . . ? C102 H103b 1.85(3) . . ? C102 H104a 2.38(5) . . ? C102 H104a 2.31(2) . '7 657' ? C102 H104b 2.43(5) . . ? C102 H104b 2.272(13) . '7 657' ? C102 H105a 1.51(5) . '7 657' ? C102 H105b 1.56(4) . '7 657' ? C102 H105c 2.45(4) . '7 657' ? C103 C105 2.33(4) . '7 657' ? C103 C105 2.33(4) . . ? C103 H101a 2.4288(13) . . ? C103 H101a 2.4288(13) . '7 657' ? C103 H101b 2.4200(15) . '7 657' ? C103 H101b 2.4200(15) . . ? C103 H102a 1.8725(6) . '7 657' ? C103 H102a 1.8725(6) . . ? C103 H102b 1.8655(14) . '7 657' ? C103 H102b 1.8655(14) . . ? C103 H104a 1.9575(18) . . ? C103 H104a 1.9575(18) . '7 657' ? C103 H104b 1.9631(6) . '7 657' ? C103 H104b 1.9631(6) . . ? C103 H105a 2.5462(13) . '7 657' ? C103 H105a 2.5462(13) . . ? C103 H105b 2.538(2) . '7 657' ? C103 H105b 2.538(2) . . ? C104 C104 2.83(7) . '7 657' ? C104 H101a 1.96(4) . '7 657' ? C104 H101c 2.43(4) . '7 657' ? C104 H102a 2.51(3) . '7 657' ? C104 H102a 2.17(5) . . ? C104 H102b 1.99(2) . '7 657' ? C104 H102b 2.64(6) . . ? C104 H103a 1.96(5) . . ? C104 H103b 1.95(4) . . ? C104 H105a 2.02(4) . . ? C104 H105b 2.00(4) . . ? C104 H105c 2.00(6) . . ? C105 H101a 1.78(3) . '7 657' ? C105 H102a 2.24(3) . '7 657' ? C105 H102b 1.58(3) . '7 657' ? C105 H103a 2.49(4) . '7 657' ? C105 H103a 2.54(4) . . ? C105 H103b 2.49(4) . . ? C105 H103b 2.54(4) . '7 657' ? C105 H104a 1.97(3) . . ? C105 H104b 1.99(3) . . ? H113 H114 2.3349(9) . . ? H114 H115 2.3747(15) . . ? H115 H116 2.3347(9) . . ? H115 H12b 2.390(3) . '6 656' ? H122 H123 2.3802(9) . . ? H122 H021a 2.098(3) . . ? H123 H124 2.326(2) . . ? H124 H125 2.3076(18) . . ? H125 H126 2.3902(8) . . ? H126 H45 2.2601(19) . '4 564' ? H132 H133 2.3636(18) . . ? H133 H134 2.3129(8) . . ? H134 H135 2.361(2) . . ? H135 H136 2.3761(18) . . ? H12a H12b 1.5477(15) . . ? H12a H12c 1.5510(7) . . ? H12b H12c 1.5756(8) . . ? H42 H43 2.3470(9) . . ? H43 H44 2.337(3) . . ? H44 H45 2.3037(13) . . ? H45 H46 2.3514(9) . . ? H011a H011b 1.5479(7) . . ? H011a H011c 1.5375(7) . . ? H011b H011c 1.5223(6) . . ? H011b H051a 2.1794(9) . . ? H021a H021b 1.5461(10) . . ? H021a H021c 1.5515(6) . . ? H021b H021c 1.546(2) . . ? H031a H031b 1.5442(12) . . ? H031a H031c 1.6039(6) . . ? H031a H041c 2.1593(9) . . ? H031b H031c 1.5980(13) . . ? H041a H041b 1.5468(7) . . ? H041a H041c 1.5506(15) . . ? H041b H041c 1.5761(10) . . ? H051a H051b 1.5504(6) . . ? H051a H051c 1.5585(18) . . ? H051b H051c 1.6264(10) . . ? H101a H101b 1.5453(19) . . ? H101a H101c 1.5464(13) . . ? H101a H102a 2.2345(8) . . ? H101a H103a 2.0738(9) . '7 657' ? H101a H103b 2.0673(10) . . ? H101a H104b 1.7002(7) . '7 657' ? H101a H105a 1.2425(10) . '7 657' ? H101a H105c 2.191(3) . '7 657' ? H101b H101c 1.5528(5) . . ? H101b H102b 2.2345(8) . . ? H101b H103b 2.347(2) . . ? H101b H104a 1.7482(10) . '7 657' ? H101b H104b 1.4007(10) . '7 657' ? H101b H105a 1.3284(5) . '7 657' ? H101b H105b 1.6854(7) . '7 657' ? H101c H102a 2.2162(13) . . ? H101c H102b 2.2242(11) . . ? H101c H105b 1.6811(11) . '7 657' ? H101c H105c 1.5046(11) . '7 657' ? H102a H102b 1.5455(19) . . ? H102a H103a 1.4122(5) . '7 657' ? H102a H103b 1.8124(10) . '7 657' ? H102a H103b 2.3513(9) . . ? H102a H104a 2.0157(17) . . ? H102a H104b 2.3780(12) . . ? H102a H105a 1.8554(9) . '7 657' ? H102a H105b 2.230(3) . '7 657' ? H102b H103a 2.0094(7) . . ? H102b H103a 2.173(3) . '7 657' ? H102b H103b 1.4077(9) . '7 657' ? H102b H104a 2.3736(9) . '7 657' ? H102b H105a 1.9181(9) . '7 657' ? H102b H105b 1.0686(7) . '7 657' ? H103a H103a 1.8969(16) . '7 657' ? H103a H103b 1.5487(13) . . ? H103a H103b 1.0963(4) . '7 657' ? H103a H104a 1.4222(9) . '7 657' ? H103a H104b 2.1233(8) . '7 657' ? H103a H104b 2.2357(11) . . ? H103a H105a 2.3800(18) . . ? H103b H103b 1.8979(8) . '7 657' ? H103b H104a 2.080(3) . '7 657' ? H103b H104a 2.2667(11) . . ? H103b H104b 1.4217(9) . '7 657' ? H103b H105b 2.3341(18) . . ? H104a H104b 1.5490(13) . . ? H104a H105b 2.2928(8) . . ? H104a H105c 2.2807(11) . . ? H104b H105a 2.2927(8) . . ? H104b H105c 2.274(2) . . ? H105a H105b 1.5490(13) . . ? H105a H105c 1.5471(15) . . ? H105b H105c 1.5518(5) . . ? _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 3000 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 12 2 6 12 -2 6 -12 -2 -6 -12 2 -6 11 3 8 11 -3 8 -11 3 -8 -11 -3 -8 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 45 _reflns_limit_k_min 0 _reflns_limit_k_max 11 _reflns_limit_l_min -26 _reflns_limit_l_max 24 _reflns_number_observed ? _reflns_d_resolution_high .836 _reflns_d_resolution_low 10.609 _diffrn_reflns_av_sigmaI/netI .086 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'single counter' _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_matrix_type full _refine_ls_number_restraints 7 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .18 _refine_ls_wR_factor_all .082 _refine_ls_goodness_of_fit_all 1.198 _refine_ls_shift/su_mean .004 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block data_br589 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C45 H45 O4 P1 Ru1' _chemical_formula_moiety ? _chemical_formula_weight 781.89 _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 22.793(16) _cell_length_b 18.423(19) _cell_length_c 9.378(7) _cell_angle_alpha 76.63(7) _cell_angle_beta 83.96(6) _cell_angle_gamma 84.66(7) _cell_volume 3800(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.367 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 11.2 _cell_measurement_theta_max 19.3 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .497 _exptl_crystal_description prism _exptl_crystal_size_max .8 _exptl_crystal_size_mid .23 _exptl_crystal_size_min .19 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min .85 _exptl_absorpt_correction_T_max .92 _diffrn_reflns_number 26679 _reflns_number_total 13344 _reflns_Friedel_coverage ? _reflns_number_gt 8094 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 25.01 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .068 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_standards_number 10 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F #<< use NfA code _refine_ls_R_factor_gt .048 _refine_ls_wR_factor_ref .056 _refine_ls_goodness_of_fit_ref 1.547 _refine_ls_number_reflns 8094 _refine_ls_number_parameters 921 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref #<< use NfA code _refine_ls_shift/su_max .057 _refine_diff_density_min -.92 _refine_diff_density_max 1.42 _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 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 180 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 180 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 16 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 4 .090027 .094971 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 4 -1.42 .835999 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 .85168(2) .25500(2) .68380(4) .0407(3) Uani ? ? 1.00000 ? ? Ru2 .37574(2) .29490(2) .69167(4) .0384(3) Uani ? ? 1.00000 ? ? P1 .94898(6) .26597(7) .58116(14) .0411(10) Uani ? ? 1.00000 ? ? C1111 .9795(2) .1919(3) .4892(6) .045(4) Uani ? ? 1.00000 ? ? C1112 1.0305(3) .1487(3) .5279(8) .074(6) Uani ? ? 1.00000 ? ? C1113 1.0508(4) .0914(4) .4581(10) .102(8) Uani ? ? 1.00000 ? ? C1114 1.0208(4) .0773(4) .3504(8) .092(7) Uani ? ? 1.00000 ? ? C1115 .9707(3) .1191(4) .3149(8) .084(7) Uani ? ? 1.00000 ? ? C1116 .9494(3) .1755(3) .3815(7) .065(5) Uani ? ? 1.00000 ? ? C1121 .9582(2) .3515(3) .4357(6) .047(4) Uani ? ? 1.00000 ? ? C1122 .9434(3) .4186(3) .4776(7) .073(6) Uani ? ? 1.00000 ? ? C1123 .9469(4) .4867(4) .3768(9) .097(7) Uani ? ? 1.00000 ? ? C1124 .9639(4) .4875(4) .2351(9) .109(8) Uani ? ? 1.00000 ? ? C1125 .9793(4) .4221(5) .1918(9) .114(8) Uani ? ? 1.00000 ? ? C1126 .9763(3) .3534(4) .2917(7) .075(6) Uani ? ? 1.00000 ? ? C1131 1.0084(2) .2754(3) .6911(6) .045(4) Uani ? ? 1.00000 ? ? C1132 1.0019(3) .2532(3) .8433(6) .056(5) Uani ? ? 1.00000 ? ? C1133 1.0476(3) .2602(4) .9244(7) .075(6) Uani ? ? 1.00000 ? ? C1134 1.0993(3) .2865(4) .8600(7) .075(6) Uani ? ? 1.00000 ? ? C1135 1.1063(3) .3086(4) .7098(7) .068(6) Uani ? ? 1.00000 ? ? C1136 1.0616(3) .3035(3) .6251(6) .058(5) Uani ? ? 1.00000 ? ? C11 .8185(2) .3519(3) .3658(5) .045(4) Uani ? ? 1.00000 ? ? C111 .7796(2) .3614(3) .2519(6) .045(4) Uani ? ? 1.00000 ? ? O111 .7474(2) .3170(2) .2332(5) .076(4) Uani ? ? 1.00000 ? ? O112 .78214(17) .43001(19) .1615(4) .056(3) Uani ? ? 1.00000 ? ? C112 .7410(3) .4486(4) .0516(7) .075(6) Uani ? ? 1.00000 ? ? C12 .8230(2) .2897(3) .4731(5) .041(4) Uani ? ? 1.00000 ? ? C13 .8114(2) .2182(3) .5281(6) .045(4) Uani ? ? 1.00000 ? ? C14 .8068(2) .1444(3) .5388(6) .050(4) Uani ? ? 1.00000 ? ? C141 .7739(3) .1116(3) .4467(6) .051(4) Uani ? ? 1.00000 ? ? C142 .7240(3) .1485(3) .3852(7) .057(5) Uani ? ? 1.00000 ? ? C143 .6925(3) .1154(4) .3017(8) .071(6) Uani ? ? 1.00000 ? ? C144 .7099(3) .0460(4) .2800(8) .080(6) Uani ? ? 1.00000 ? ? C145 .7588(3) .0094(4) .3378(8) .085(7) Uani ? ? 1.00000 ? ? C146 .7912(3) .0408(4) .4212(8) .079(6) Uani ? ? 1.00000 ? ? C15 .8403(3) .1008(3) .6555(7) .056(5) Uani ? ? 1.00000 ? ? C16 .8687(2) .1390(3) .7290(6) .046(4) Uani ? ? 1.00000 ? ? C161 .9064(3) .0947(3) .8426(7) .058(5) Uani ? ? 1.00000 ? ? O161 .9547(2) .1081(3) .8607(6) .095(5) Uani ? ? 1.00000 ? ? O162 .88121(19) .0333(2) .9198(5) .081(4) Uani ? ? 1.00000 ? ? C162 .9166(4) -.0150(4) 1.0319(10) .118(9) Uani ? ? 1.00000 ? ? C163 .8868(5) -.0751(7) 1.1004(14) .188(14) Uani ? ? 1.00000 ? ? C101 .7641(3) .3050(4) .7594(6) .062(5) Uani ? ? 1.00000 ? ? C1011 .7087(3) .3150(5) .6795(9) .093(7) Uani ? ? 1.00000 ? ? C102 .8039(3) .3606(3) .7490(6) .058(5) Uani ? ? 1.00000 ? ? C1021 .7965(4) .4396(4) .6604(8) .088(7) Uani ? ? 1.00000 ? ? C103 .8457(3) .3321(3) .8534(7) .061(5) Uani ? ? 1.00000 ? ? C1031 .8892(3) .3779(4) .8961(8) .085(7) Uani ? ? 1.00000 ? ? C104 .8326(3) .2581(3) .9261(6) .062(5) Uani ? ? 1.00000 ? ? C1041 .8576(3) .2126(5) 1.0627(7) .093(7) Uani ? ? 1.00000 ? ? C105 .7804(3) .2417(4) .8670(7) .067(5) Uani ? ? 1.00000 ? ? C1051 .7465(4) .1741(5) .9211(10) .111(9) Uani ? ? 1.00000 ? ? P2 .45174(7) .20861(8) .63752(16) .0473(11) Uani ? ? 1.00000 ? ? C2111 .4284(2) .1336(3) .5645(6) .048(4) Uani ? ? 1.00000 ? ? C2112 .4451(3) .0587(3) .6174(7) .060(5) Uani ? ? 1.00000 ? ? C2113 .4261(3) .0048(3) .5563(9) .082(6) Uani ? ? 1.00000 ? ? C2114 .3915(3) .0237(4) .4439(9) .082(7) Uani ? ? 1.00000 ? ? C2115 .3742(3) .0974(4) .3882(8) .077(6) Uani ? ? 1.00000 ? ? C2116 .3925(3) .1525(3) .4486(7) .062(5) Uani ? ? 1.00000 ? ? C2121 .5081(2) .2495(3) .4917(6) .052(4) Uani ? ? 1.00000 ? ? C2122 .5435(3) .3005(3) .5236(9) .079(6) Uani ? ? 1.00000 ? ? C2123 .5891(3) .3297(4) .4220(9) .092(7) Uani ? ? 1.00000 ? ? C2124 .5980(3) .3103(5) .2893(9) .101(7) Uani ? ? 1.00000 ? ? C2125 .5630(3) .2608(4) .2571(8) .090(7) Uani ? ? 1.00000 ? ? C2126 .5182(3) .2305(4) .3578(7) .068(5) Uani ? ? 1.00000 ? ? C2131 .5004(3) .1600(3) .7799(7) .057(5) Uani ? ? 1.00000 ? ? C2132 .4775(3) .1409(3) .9261(7) .074(6) Uani ? ? 1.00000 ? ? C2133 .5131(3) .1009(4) 1.0311(8) .086(7) Uani ? ? 1.00000 ? ? C2134 .5701(4) .0797(4) .9965(9) .093(7) Uani ? ? 1.00000 ? ? C2135 .5936(3) .0971(4) .8547(9) .089(7) Uani ? ? 1.00000 ? ? C2136 .5586(3) .1374(3) .7431(8) .073(6) Uani ? ? 1.00000 ? ? C21 .4115(2) .3874(3) .3626(5) .046(4) Uani ? ? 1.00000 ? ? C211 .3897(2) .4325(3) .2294(6) .046(4) Uani ? ? 1.00000 ? ? O211 .34019(18) .4385(3) .1916(5) .080(4) Uani ? ? 1.00000 ? ? O212 .43335(17) .4718(2) .1476(4) .066(3) Uani ? ? 1.00000 ? ? C212 .4169(3) .5231(4) .0156(7) .081(6) Uani ? ? 1.00000 ? ? C22 .3752(2) .3453(3) .4683(5) .037(4) Uani ? ? 1.00000 ? ? C23 .3238(2) .3151(3) .5154(5) .040(4) Uani ? ? 1.00000 ? ? C24 .2754(2) .2778(3) .5211(6) .047(4) Uani ? ? 1.00000 ? ? C241 .2312(2) .2926(3) .4134(6) .051(4) Uani ? ? 1.00000 ? ? C242 .2202(3) .3634(3) .3313(7) .065(5) Uani ? ? 1.00000 ? ? C243 .1769(3) .3792(4) .2319(8) .081(6) Uani ? ? 1.00000 ? ? C244 .1429(3) .3259(5) .2171(8) .090(7) Uani ? ? 1.00000 ? ? C245 .1538(3) .2530(5) .2961(8) .099(8) Uani ? ? 1.00000 ? ? C246 .1968(3) .2368(4) .3959(8) .084(7) Uani ? ? 1.00000 ? ? C25 .2712(3) .2180(3) .6531(6) .050(4) Uani ? ? 1.00000 ? ? C26 .3167(2) .2101(3) .7407(6) .044(4) Uani ? ? 1.00000 ? ? C261 .3165(3) .1444(3) .8626(6) .055(5) Uani ? ? 1.00000 ? ? O261 .3585(2) .1033(3) .8972(7) .122(6) Uani ? ? 1.00000 ? ? O262 .2646(2) .1293(3) .9291(6) .108(5) Uani ? ? 1.00000 ? ? C262 .2639(4) .0634(5) 1.0551(10) .130(9) Uani ? ? 1.00000 ? ? C263 .2336(7) .0852(7) 1.1746(11) .196(15) Uani ? ? 1.00000 ? ? C201 .3476(3) .4096(3) .7263(6) .049(4) Uani ? ? 1.00000 ? ? C2011 .3166(3) .4700(3) .6192(7) .072(6) Uani ? ? 1.00000 ? ? C202 .4090(3) .4003(3) .7395(6) .047(4) Uani ? ? 1.00000 ? ? C2021 .4540(3) .4526(3) .6557(7) .071(6) Uani ? ? 1.00000 ? ? C203 .4183(3) .3424(3) .8681(6) .059(5) Uani ? ? 1.00000 ? ? C2031 .4767(4) .3232(4) .9328(9) .096(7) Uani ? ? 1.00000 ? ? C204 .3637(3) .3143(3) .9256(6) .059(5) Uani ? ? 1.00000 ? ? C2041 .3521(4) .2617(4) 1.0715(7) .098(7) Uani ? ? 1.00000 ? ? C205 .3192(3) .3557(3) .8382(6) .055(5) Uani ? ? 1.00000 ? ? C2051 .2538(3) .3508(5) .8723(9) .098(8) Uani ? ? 1.00000 ? ? H1112 1.05378 .16026 .60016 .09700 Uiso ? ? 1.00000 ? ? H1113 1.08532 .05935 .49389 .12500 Uiso ? ? 1.00000 ? ? H1114 1.03550 .03711 .29992 .11400 Uiso ? ? 1.00000 ? ? H1115 .95077 .11022 .23411 .10600 Uiso ? ? 1.00000 ? ? H1116 .91279 .20542 .35292 .08300 Uiso ? ? 1.00000 ? ? H1122 .93032 .41826 .57997 .09400 Uiso ? ? 1.00000 ? ? H1123 .93698 .53299 .40857 .12400 Uiso ? ? 1.00000 ? ? H1124 .96374 .53466 .15976 .12600 Uiso ? ? 1.00000 ? ? H1125 .99238 .42579 .09131 .13600 Uiso ? ? 1.00000 ? ? H1126 .98685 .30593 .25656 .09500 Uiso ? ? 1.00000 ? ? H1132 .96504 .23327 .89186 .07400 Uiso ? ? 1.00000 ? ? H1133 1.04194 .24495 1.03087 .09000 Uiso ? ? 1.00000 ? ? H1134 1.13082 .28853 .92079 .09100 Uiso ? ? 1.00000 ? ? H1135 1.14399 .32826 .66156 .08800 Uiso ? ? 1.00000 ? ? H1136 1.06708 .31878 .51896 .07600 Uiso ? ? 1.00000 ? ? H112a .75331 .48694 -.02836 .11000 Uiso ? ? 1.00000 ? ? H112b .70238 .46293 .09202 .11000 Uiso ? ? 1.00000 ? ? H112c .73653 .40452 .01287 .11000 Uiso ? ? 1.00000 ? ? H11 .84240 .39254 .36554 .06000 Uiso ? ? 1.00000 ? ? H142 .71115 .19806 .39889 .07600 Uiso ? ? 1.00000 ? ? H143 .65771 .14186 .25892 .09000 Uiso ? ? 1.00000 ? ? H144 .68703 .02189 .22719 .09900 Uiso ? ? 1.00000 ? ? H145 .77230 -.03904 .31447 .10600 Uiso ? ? 1.00000 ? ? H146 .82628 .01286 .46592 .10200 Uiso ? ? 1.00000 ? ? H15 .84121 .04675 .68171 .07100 Uiso ? ? 1.00000 ? ? H162a .95359 -.03175 .98910 .15900 Uiso ? ? 1.00000 ? ? H162b .92448 .01253 1.10333 .15900 Uiso ? ? 1.00000 ? ? H163a .90694 -.10768 1.17582 .23700 Uiso ? ? 1.00000 ? ? H163b .84853 -.05836 1.14760 .23700 Uiso ? ? 1.00000 ? ? H163c .87704 -.10227 1.03221 .23700 Uiso ? ? 1.00000 ? ? H1011a .71785 .32956 .57525 .13500 Uiso ? ? 1.00000 ? ? H1011b .68204 .35311 .70936 .13500 Uiso ? ? 1.00000 ? ? H1011c .68987 .26992 .69972 .13500 Uiso ? ? 1.00000 ? ? H1021a .76871 .46889 .70533 .14000 Uiso ? ? 1.00000 ? ? H1021b .78536 .43978 .56276 .14000 Uiso ? ? 1.00000 ? ? H1021c .83428 .46108 .64409 .14000 Uiso ? ? 1.00000 ? ? H1031a .88265 .38435 .99389 .12900 Uiso ? ? 1.00000 ? ? H1031b .89296 .42656 .83084 .12900 Uiso ? ? 1.00000 ? ? H1031c .92815 .35226 .89320 .12900 Uiso ? ? 1.00000 ? ? H1041a .89937 .22088 1.05461 .13400 Uiso ? ? 1.00000 ? ? H1041b .85398 .16134 1.06866 .13400 Uiso ? ? 1.00000 ? ? H1041c .83959 .22845 1.14869 .13400 Uiso ? ? 1.00000 ? ? H1051a .73659 .15526 .83615 .16500 Uiso ? ? 1.00000 ? ? H1051b .71086 .18360 .97491 .16500 Uiso ? ? 1.00000 ? ? H1051c .76975 .13403 .97748 .16500 Uiso ? ? 1.00000 ? ? H2112 .47087 .04472 .69904 .07900 Uiso ? ? 1.00000 ? ? H2113 .43645 -.04810 .59706 .10100 Uiso ? ? 1.00000 ? ? H2114 .37980 -.01587 .40275 .10400 Uiso ? ? 1.00000 ? ? H2115 .34857 .11074 .30741 .10300 Uiso ? ? 1.00000 ? ? H2116 .38081 .20543 .40864 .07900 Uiso ? ? 1.00000 ? ? H2122 .53651 .31487 .61861 .10000 Uiso ? ? 1.00000 ? ? H2123 .61343 .36522 .44438 .12200 Uiso ? ? 1.00000 ? ? H2124 .62993 .33306 .22086 .12500 Uiso ? ? 1.00000 ? ? H2125 .57088 .24809 .16325 .11700 Uiso ? ? 1.00000 ? ? H2126 .49393 .19540 .33385 .08800 Uiso ? ? 1.00000 ? ? H2132 .43635 .15623 .95544 .09900 Uiso ? ? 1.00000 ? ? H2133 .49669 .08532 1.13277 .10500 Uiso ? ? 1.00000 ? ? H2134 .59374 .05134 1.07232 .11500 Uiso ? ? 1.00000 ? ? H2135 .63562 .08279 .82516 .10800 Uiso ? ? 1.00000 ? ? H2136 .57539 .15060 .64297 .08900 Uiso ? ? 1.00000 ? ? H212a .44868 .55377 -.02763 .12300 Uiso ? ? 1.00000 ? ? H212b .38332 .55583 .03796 .12300 Uiso ? ? 1.00000 ? ? H212c .40675 .49723 -.05328 .12300 Uiso ? ? 1.00000 ? ? H21 .45290 .38667 .37685 .06000 Uiso ? ? 1.00000 ? ? H242 .24419 .40317 .33990 .08400 Uiso ? ? 1.00000 ? ? H243 .17128 .42957 .17380 .10400 Uiso ? ? 1.00000 ? ? H244 .11061 .33880 .15504 .11500 Uiso ? ? 1.00000 ? ? H245 .13174 .21281 .28295 .12700 Uiso ? ? 1.00000 ? ? H246 .20480 .18468 .45407 .12000 Uiso ? ? 1.00000 ? ? H25 .23857 .18515 .67551 .06700 Uiso ? ? 1.00000 ? ? H262a .30342 .04374 1.07775 .18700 Uiso ? ? 1.00000 ? ? H262b .24458 .02283 1.03349 .18700 Uiso ? ? 1.00000 ? ? H263a .23053 .04702 1.26032 .28000 Uiso ? ? 1.00000 ? ? H263b .19407 .10599 1.15170 .28000 Uiso ? ? 1.00000 ? ? H263c .25301 .12599 1.19709 .28000 Uiso ? ? 1.00000 ? ? H2011a .27487 .47633 .65251 .10800 Uiso ? ? 1.00000 ? ? H2011b .31944 .46162 .52368 .10800 Uiso ? ? 1.00000 ? ? H2011c .33188 .51728 .61594 .10800 Uiso ? ? 1.00000 ? ? H2021a .45248 .49640 .69482 .10900 Uiso ? ? 1.00000 ? ? H2021b .44704 .46754 .55425 .10900 Uiso ? ? 1.00000 ? ? H2021c .49338 .42866 .66332 .10900 Uiso ? ? 1.00000 ? ? H2031a .49073 .27316 .92274 .14100 Uiso ? ? 1.00000 ? ? H2031b .47167 .32336 1.03391 .14100 Uiso ? ? 1.00000 ? ? H2031c .50626 .35638 .88065 .14100 Uiso ? ? 1.00000 ? ? H2041a .32238 .22874 1.06793 .15000 Uiso ? ? 1.00000 ? ? H2041b .34128 .28657 1.14795 .15000 Uiso ? ? 1.00000 ? ? H2041c .38724 .22892 1.09536 .15000 Uiso ? ? 1.00000 ? ? H2051a .25260 .30180 .93647 .14300 Uiso ? ? 1.00000 ? ? H2051b .24199 .34664 .77855 .14300 Uiso ? ? 1.00000 ? ? H2051c .23387 .39268 .90202 .14300 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 .0453(3) .0476(3) .0260(2) .00391(19) -.01184(18) -.00039(18) Ru2 .0505(3) .0367(2) .0267(2) -.00111(19) -.00951(18) -.00212(17) P1 .0493(8) .0462(8) .0270(7) -.0015(6) -.0108(6) -.0038(6) C1111 .055(3) .047(3) .032(3) -.002(3) -.008(3) -.006(2) C1112 .079(5) .063(4) .085(5) .018(3) -.040(4) -.021(4) C1113 .114(7) .077(5) .121(7) .053(5) -.050(6) -.038(5) C1114 .129(7) .084(5) .072(5) .025(5) -.022(5) -.037(4) C1115 .110(6) .094(5) .060(4) .017(4) -.028(4) -.043(4) C1116 .072(4) .069(4) .056(4) .010(3) -.019(3) -.021(3) C1121 .055(3) .049(3) .034(3) -.007(3) -.011(3) .001(2) C1122 .106(6) .052(4) .060(4) -.014(4) -.019(4) -.002(3) C1123 .149(8) .053(4) .087(6) -.018(4) -.042(5) .006(4) C1124 .147(8) .080(5) .082(6) -.027(5) -.030(5) .032(4) C1125 .152(8) .112(7) .056(5) -.021(6) -.001(5) .027(4) C1126 .092(5) .077(4) .049(4) -.008(4) .002(4) .001(3) C1131 .050(3) .050(3) .037(3) .003(3) -.017(3) -.012(2) C1132 .054(4) .077(4) .035(3) -.004(3) -.006(3) -.008(3) C1133 .069(4) .117(6) .040(4) -.003(4) -.024(3) -.013(4) C1134 .061(4) .114(6) .061(4) -.012(4) -.022(3) -.032(4) C1135 .057(4) .091(5) .062(4) -.019(3) -.012(3) -.018(4) C1136 .059(4) .073(4) .044(3) -.010(3) -.010(3) -.012(3) C11 .056(3) .046(3) .030(3) .003(3) -.014(2) .001(2) C111 .052(3) .046(3) .033(3) .005(3) -.007(2) .000(2) O111 .094(3) .067(3) .066(3) -.022(2) -.041(3) .008(2) O112 .073(3) .050(2) .040(2) .004(2) -.022(2) .0064(17) C112 .100(5) .079(4) .041(4) .024(4) -.033(4) -.000(3) C12 .037(3) .053(3) .029(3) .007(2) -.007(2) -.008(2) C13 .042(3) .051(3) .042(3) .001(2) -.015(3) -.007(3) C14 .055(4) .046(3) .047(3) -.004(3) -.015(3) -.004(3) C141 .060(4) .048(3) .043(3) -.008(3) -.010(3) -.004(3) C142 .060(4) .056(4) .054(4) -.009(3) -.016(3) -.006(3) C143 .073(5) .074(4) .071(5) -.012(3) -.028(4) -.010(3) C144 .089(5) .080(5) .077(5) -.021(4) -.018(4) -.025(4) C145 .114(6) .064(4) .084(5) -.008(4) -.009(5) -.035(4) C146 .086(5) .064(4) .090(5) .006(4) -.030(4) -.020(4) C15 .063(4) .045(3) .055(4) -.004(3) -.018(3) .005(3) C16 .050(3) .052(3) .031(3) .001(3) -.010(2) .005(2) C161 .056(4) .061(4) .052(4) -.001(3) -.021(3) .006(3) O161 .083(3) .077(3) .111(4) -.015(3) -.056(3) .032(3) O162 .079(3) .069(3) .077(3) -.011(2) -.039(3) .033(2) C162 .115(7) .091(6) .124(8) -.019(5) -.073(6) .056(5) C163 .158(10) .177(11) .167(12) .002(8) -.065(9) .102(9) C101 .051(4) .089(5) .044(4) .014(3) -.010(3) -.015(3) C1011 .058(4) .142(7) .079(5) .029(4) -.021(4) -.030(5) C102 .066(4) .071(4) .033(3) .019(3) -.010(3) -.013(3) C1021 .135(7) .068(4) .055(4) .034(4) -.023(4) -.015(3) C103 .063(4) .077(4) .048(4) .017(3) -.014(3) -.029(3) C1031 .096(6) .100(5) .072(5) .014(4) -.027(4) -.042(4) C104 .069(4) .086(4) .023(3) .022(3) -.003(3) -.008(3) C1041 .106(6) .129(6) .033(4) .031(5) -.020(4) -.005(4) C105 .058(4) .083(5) .050(4) .001(3) .001(3) -.001(3) C1051 .099(6) .132(7) .088(6) -.033(5) .017(5) .004(5) P2 .0533(9) .0438(8) .0419(8) .0053(7) -.0142(7) -.0028(6) C2111 .051(3) .049(3) .044(3) -.001(3) -.002(3) -.010(3) C2112 .064(4) .050(3) .059(4) -.003(3) -.005(3) .000(3) C2113 .084(5) .045(4) .113(6) -.010(3) -.005(4) -.012(4) C2114 .096(6) .059(4) .095(6) -.017(4) .005(4) -.031(4) C2115 .091(5) .079(5) .071(5) -.003(4) -.022(4) -.035(4) C2116 .079(4) .055(4) .050(4) .006(3) -.018(3) -.009(3) C2121 .045(3) .043(3) .061(4) .005(3) -.017(3) .003(3) C2122 .068(5) .061(4) .099(6) .001(3) -.016(4) .002(4) C2123 .064(5) .081(5) .116(7) -.015(4) -.029(4) .022(4) C2124 .058(5) .117(6) .094(6) -.000(4) -.007(4) .042(5) C2125 .066(5) .112(6) .074(5) .011(4) -.001(4) .005(4) C2126 .055(4) .083(5) .053(4) .003(3) -.001(3) .005(3) C2131 .067(4) .044(3) .062(4) .007(3) -.031(3) -.006(3) C2132 .083(5) .069(4) .064(4) .010(4) -.024(4) -.001(3) C2133 .108(6) .082(5) .059(4) .010(4) -.034(4) .010(4) C2134 .118(6) .079(5) .080(5) .016(4) -.056(5) -.002(4) C2135 .079(5) .088(5) .102(6) .024(4) -.047(5) -.018(4) C2136 .076(5) .070(4) .070(5) .017(4) -.031(4) -.011(3) C21 .048(3) .058(3) .028(3) .001(3) -.007(2) .000(2) C211 .042(3) .053(3) .041(3) -.008(3) -.009(2) -.002(3) O211 .061(3) .104(3) .061(3) -.016(2) -.018(2) .020(2) O212 .060(3) .087(3) .040(2) -.017(2) -.015(2) .018(2) C212 .087(5) .097(5) .044(4) -.020(4) -.019(4) .023(4) C22 .052(3) .037(3) .023(2) .004(2) -.011(2) -.007(2) C23 .051(3) .040(3) .029(3) .002(2) -.007(2) -.008(2) C24 .061(4) .044(3) .037(3) -.002(3) -.007(3) -.012(2) C241 .053(4) .066(4) .041(3) -.014(3) -.001(3) -.021(3) C242 .069(4) .072(4) .052(4) .001(3) -.023(3) -.007(3) C243 .079(5) .108(6) .056(4) -.000(4) -.028(4) -.013(4) C244 .078(5) .148(7) .048(4) -.015(5) -.013(4) -.021(4) C245 .097(6) .152(7) .066(5) -.044(5) -.026(4) -.040(5) C246 .106(6) .092(5) .064(5) -.034(4) -.027(4) -.015(4) C25 .061(4) .051(3) .041(3) -.010(3) -.004(3) -.012(3) C26 .051(3) .042(3) .037(3) -.004(2) .000(2) -.007(2) C261 .057(4) .051(3) .053(4) -.006(3) -.009(3) -.002(3) O261 .086(4) .097(4) .140(5) .002(3) .001(3) .055(4) O262 .084(4) .114(4) .088(4) -.013(3) .004(3) .051(3) C262 .139(8) .127(7) .080(6) -.011(6) .026(5) .052(5) C263 .305(17) .207(12) .077(7) -.168(12) -.012(9) .021(7) C201 .067(4) .040(3) .041(3) .006(3) -.008(3) -.014(2) C2011 .097(5) .060(4) .057(4) .028(4) -.016(4) -.019(3) C202 .068(4) .046(3) .031(3) -.011(3) -.012(3) -.007(2) C2021 .091(5) .064(4) .062(4) -.028(4) .002(4) -.018(3) C203 .089(5) .055(3) .040(3) -.010(3) -.030(3) -.010(3) C2031 .124(7) .080(5) .094(6) -.002(4) -.076(5) -.015(4) C204 .108(5) .053(3) .021(3) -.018(3) -.004(3) -.014(2) C2041 .180(9) .087(5) .025(3) -.028(5) -.002(4) -.003(3) C205 .072(4) .057(4) .042(3) -.009(3) -.002(3) -.022(3) C2051 .085(5) .111(6) .113(7) -.027(5) .040(5) -.070(5) # 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 P1 . . 2.330(2) ? Ru1 C12 . . 2.086(5) ? Ru1 C13 . . 2.072(6) ? Ru1 C16 . . 2.089(6) ? Ru1 C101 . . 2.236(6) ? Ru1 C102 . . 2.315(6) ? Ru1 C103 . . 2.351(7) ? Ru1 C104 . . 2.281(6) ? Ru1 C105 . . 2.223(6) ? Ru2 P2 . . 2.337(2) ? Ru2 C22 . . 2.087(5) ? Ru2 C23 . . 2.078(5) ? Ru2 C26 . . 2.096(5) ? Ru2 C201 . . 2.236(6) ? Ru2 C202 . . 2.301(6) ? Ru2 C203 . . 2.368(7) ? Ru2 C204 . . 2.288(6) ? Ru2 C205 . . 2.208(6) ? P1 C1111 . . 1.825(6) ? P1 C1121 . . 1.842(5) ? P1 C1131 . . 1.830(6) ? C1111 C1112 . . 1.378(8) ? C1111 C1116 . . 1.380(9) ? C1112 C1113 . . 1.387(11) ? C1112 H1112 . . .975(8) ? C1113 C1114 . . 1.362(13) ? C1113 H1113 . . .979(8) ? C1114 C1115 . . 1.344(11) ? C1114 H1114 . . .983(8) ? C1115 C1116 . . 1.360(10) ? C1115 H1115 . . .974(8) ? C1116 H1116 . . .983(6) ? C1121 C1122 . . 1.383(9) ? C1121 C1126 . . 1.363(8) ? C1122 C1123 . . 1.389(8) ? C1122 H1122 . . .974(7) ? C1123 C1124 . . 1.342(12) ? C1123 H1123 . . .966(7) ? C1124 C1125 . . 1.363(12) ? C1124 H1124 . . .984(7) ? C1125 C1126 . . 1.393(10) ? C1125 H1125 . . .947(8) ? C1126 H1126 . . 1.005(7) ? C1131 C1132 . . 1.387(7) ? C1131 C1136 . . 1.389(8) ? C1132 C1133 . . 1.385(9) ? C1132 H1132 . . .973(6) ? C1133 C1134 . . 1.346(9) ? C1133 H1133 . . .971(6) ? C1134 C1135 . . 1.369(9) ? C1134 H1134 . . .971(7) ? C1135 C1136 . . 1.379(10) ? C1135 H1135 . . .986(6) ? C1136 H1136 . . .968(6) ? C11 C111 . . 1.429(8) ? C11 C12 . . 1.343(6) ? C11 H11 . . .965(6) ? C111 O111 . . 1.203(7) ? C111 O112 . . 1.351(6) ? O112 C112 . . 1.429(8) ? C112 H112a . . .943(6) ? C112 H112b . . .959(7) ? C112 H112c . . .979(7) ? C12 C13 . . 1.339(7) ? C13 C14 . . 1.353(8) ? C14 C141 . . 1.461(9) ? C14 C15 . . 1.443(8) ? C141 C142 . . 1.379(8) ? C141 C146 . . 1.394(9) ? C142 C143 . . 1.386(10) ? C142 H142 . . .965(6) ? C143 C144 . . 1.357(10) ? C143 H143 . . .966(6) ? C144 C145 . . 1.346(10) ? C144 H144 . . .955(8) ? C145 C146 . . 1.380(12) ? C145 H145 . . .981(7) ? C146 H146 . . .987(7) ? C15 C16 . . 1.337(9) ? C15 H15 . . .968(5) ? C16 C161 . . 1.483(8) ? C161 O161 . . 1.187(8) ? C161 O162 . . 1.338(7) ? O162 C162 . . 1.470(9) ? C162 C163 . . 1.350(14) ? C162 H162a . . .951(8) ? C162 H162b . . .968(10) ? C163 H163a . . .944(11) ? C163 H163b . . .992(12) ? C163 H163c . . .952(14) ? C101 C1011 . . 1.510(10) ? C101 C102 . . 1.411(9) ? C101 C105 . . 1.404(8) ? C1011 H1011a . . .958(8) ? C1011 H1011b . . .957(8) ? C1011 H1011c . . .942(8) ? C102 C1021 . . 1.504(8) ? C102 C103 . . 1.417(8) ? C1021 H1021a . . .925(7) ? C1021 H1021b . . .975(8) ? C1021 H1021c . . .963(8) ? C103 C1031 . . 1.499(11) ? C103 C104 . . 1.420(8) ? C1031 H1031a . . .947(8) ? C1031 H1031b . . .967(7) ? C1031 H1031c . . .968(7) ? C104 C1041 . . 1.495(9) ? C104 C105 . . 1.448(9) ? C1041 H1041a . . .971(8) ? C1041 H1041b . . .943(9) ? C1041 H1041c . . .960(7) ? C105 C1051 . . 1.488(11) ? C1051 H1051a . . .992(10) ? C1051 H1051b . . .934(8) ? C1051 H1051c . . .955(8) ? P2 C2111 . . 1.820(6) ? P2 C2121 . . 1.850(5) ? P2 C2131 . . 1.840(6) ? C2111 C2112 . . 1.386(7) ? C2111 C2116 . . 1.390(9) ? C2112 C2113 . . 1.377(10) ? C2112 H2112 . . .986(6) ? C2113 C2114 . . 1.345(11) ? C2113 H2113 . . .978(6) ? C2114 C2115 . . 1.374(9) ? C2114 H2114 . . .969(8) ? C2115 C2116 . . 1.386(11) ? C2115 H2115 . . .977(7) ? C2116 H2116 . . .983(6) ? C2121 C2122 . . 1.396(10) ? C2121 C2126 . . 1.371(9) ? C2122 C2123 . . 1.391(10) ? C2122 H2122 . . .980(8) ? C2123 C2124 . . 1.362(13) ? C2123 H2123 . . .969(8) ? C2124 C2125 . . 1.368(12) ? C2124 H2124 . . .976(7) ? C2125 C2126 . . 1.381(9) ? C2125 H2125 . . .957(8) ? C2126 H2126 . . .966(7) ? C2131 C2132 . . 1.392(9) ? C2131 C2136 . . 1.386(9) ? C2132 C2133 . . 1.375(10) ? C2132 H2132 . . .984(7) ? C2133 C2134 . . 1.350(11) ? C2133 H2133 . . .974(7) ? C2134 C2135 . . 1.357(11) ? C2134 H2134 . . .962(8) ? C2135 C2136 . . 1.410(10) ? C2135 H2135 . . .998(7) ? C2136 H2136 . . .961(7) ? C21 C211 . . 1.439(7) ? C21 C22 . . 1.363(6) ? C21 H21 . . .965(5) ? C211 O211 . . 1.207(7) ? C211 O212 . . 1.348(6) ? O212 C212 . . 1.435(7) ? C212 H212a . . .957(7) ? C212 H212b . . .965(7) ? C212 H212c . . .945(8) ? C22 C23 . . 1.333(7) ? C23 C24 . . 1.343(8) ? C24 C241 . . 1.466(8) ? C24 C25 . . 1.455(7) ? C241 C242 . . 1.368(8) ? C241 C246 . . 1.398(10) ? C242 C243 . . 1.394(10) ? C242 H242 . . .977(7) ? C243 C244 . . 1.346(12) ? C243 H243 . . .966(7) ? C244 C245 . . 1.389(11) ? C244 H244 . . .964(7) ? C245 C246 . . 1.391(11) ? C245 H245 . . .970(9) ? C246 H246 . . 1.000(7) ? C25 C26 . . 1.367(8) ? C25 H25 . . .977(6) ? C26 C261 . . 1.460(7) ? C261 O261 . . 1.189(7) ? C261 O262 . . 1.299(7) ? O262 C262 . . 1.486(9) ? C262 C263 . . 1.374(15) ? C262 H262a . . .966(10) ? C262 H262b . . .971(11) ? C263 H263a . . .939(10) ? C263 H263b . . .971(14) ? C263 H263c . . .980(15) ? C201 C2011 . . 1.494(8) ? C201 C202 . . 1.410(8) ? C201 C205 . . 1.415(7) ? C2011 H2011a . . .975(7) ? C2011 H2011b . . .938(7) ? C2011 H2011c . . .961(7) ? C202 C2021 . . 1.503(8) ? C202 C203 . . 1.433(7) ? C2021 H2021a . . .957(7) ? C2021 H2021b . . .953(7) ? C2021 H2021c . . .966(7) ? C203 C2031 . . 1.500(11) ? C203 C204 . . 1.400(9) ? C2031 H2031a . . .969(7) ? C2031 H2031b . . .944(8) ? C2031 H2031c . . .967(8) ? C204 C2041 . . 1.497(8) ? C204 C205 . . 1.422(8) ? C2041 H2041a . . .957(9) ? C2041 H2041b . . .938(7) ? C2041 H2041c . . .971(9) ? C205 C2051 . . 1.498(10) ? C2051 H2051a . . .963(8) ? C2051 H2051b . . .967(9) ? C2051 H2051c . . .941(8) ? 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 P1 Ru1 C12 . . . 89.17(14) ? P1 Ru1 C13 . . . 103.06(15) ? P1 Ru1 C16 . . . 88.35(15) ? P1 Ru1 C101 . . . 151.41(17) ? P1 Ru1 C102 . . . 116.17(16) ? P1 Ru1 C103 . . . 101.71(16) ? P1 Ru1 C104 . . . 117.67(17) ? P1 Ru1 C105 . . . 154.78(18) ? C12 Ru1 C13 . . . 37.6(2) ? C12 Ru1 C16 . . . 108.4(2) ? C12 Ru1 C101 . . . 85.5(2) ? C12 Ru1 C102 . . . 90.6(2) ? C12 Ru1 C103 . . . 123.9(2) ? C12 Ru1 C104 . . . 146.2(2) ? C12 Ru1 C105 . . . 115.3(2) ? C13 Ru1 C16 . . . 74.0(2) ? C13 Ru1 C101 . . . 89.6(2) ? C13 Ru1 C102 . . . 114.1(2) ? C13 Ru1 C103 . . . 148.1(2) ? C13 Ru1 C104 . . . 137.1(2) ? C13 Ru1 C105 . . . 100.4(2) ? C16 Ru1 C101 . . . 120.0(2) ? C16 Ru1 C102 . . . 149.61(19) ? C16 Ru1 C103 . . . 126.6(2) ? C16 Ru1 C104 . . . 93.4(2) ? C16 Ru1 C105 . . . 89.2(2) ? C101 Ru1 C102 . . . 36.1(2) ? C101 Ru1 C103 . . . 59.6(2) ? C101 Ru1 C104 . . . 61.1(2) ? C101 Ru1 C105 . . . 36.7(2) ? C102 Ru1 C103 . . . 35.3(2) ? C102 Ru1 C104 . . . 60.1(2) ? C102 Ru1 C105 . . . 60.8(2) ? C103 Ru1 C104 . . . 35.7(2) ? C103 Ru1 C105 . . . 60.5(2) ? C104 Ru1 C105 . . . 37.5(2) ? P2 Ru2 C22 . . . 89.99(15) ? P2 Ru2 C23 . . . 104.79(15) ? P2 Ru2 C26 . . . 89.58(16) ? P2 Ru2 C201 . . . 148.86(15) ? P2 Ru2 C202 . . . 113.58(15) ? P2 Ru2 C203 . . . 100.56(16) ? P2 Ru2 C204 . . . 117.83(17) ? P2 Ru2 C205 . . . 154.51(15) ? C22 Ru2 C23 . . . 37.3(2) ? C22 Ru2 C26 . . . 108.1(2) ? C22 Ru2 C201 . . . 84.9(2) ? C22 Ru2 C202 . . . 91.1(2) ? C22 Ru2 C203 . . . 125.5(2) ? C22 Ru2 C204 . . . 145.4(2) ? C22 Ru2 C205 . . . 114.4(2) ? C23 Ru2 C26 . . . 74.1(2) ? C23 Ru2 C201 . . . 89.5(2) ? C23 Ru2 C202 . . . 114.7(2) ? C23 Ru2 C203 . . . 148.3(2) ? C23 Ru2 C204 . . . 135.5(2) ? C23 Ru2 C205 . . . 99.5(2) ? C26 Ru2 C201 . . . 121.2(2) ? C26 Ru2 C202 . . . 150.2(2) ? C26 Ru2 C203 . . . 125.1(2) ? C26 Ru2 C204 . . . 93.1(2) ? C26 Ru2 C205 . . . 89.6(2) ? C201 Ru2 C202 . . . 36.2(2) ? C201 Ru2 C203 . . . 59.4(2) ? C201 Ru2 C204 . . . 60.6(2) ? C201 Ru2 C205 . . . 37.1(2) ? C202 Ru2 C203 . . . 35.71(18) ? C202 Ru2 C204 . . . 60.0(2) ? C202 Ru2 C205 . . . 61.3(2) ? C203 Ru2 C204 . . . 34.9(2) ? C203 Ru2 C205 . . . 59.9(2) ? C204 Ru2 C205 . . . 36.8(2) ? Ru1 P1 C1111 . . . 115.30(19) ? Ru1 P1 C1121 . . . 112.92(18) ? Ru1 P1 C1131 . . . 121.40(17) ? C1111 P1 C1121 . . . 103.0(2) ? C1111 P1 C1131 . . . 103.0(3) ? C1121 P1 C1131 . . . 98.5(2) ? P1 C1111 C1112 . . . 122.3(5) ? P1 C1111 C1116 . . . 119.6(4) ? C1112 C1111 C1116 . . . 118.0(6) ? C1111 C1112 C1113 . . . 120.2(7) ? C1111 C1112 H1112 . . . 120.2(7) ? C1113 C1112 H1112 . . . 119.5(7) ? C1112 C1113 C1114 . . . 120.5(7) ? C1112 C1113 H1113 . . . 117.9(9) ? C1114 C1113 H1113 . . . 121.4(8) ? C1113 C1114 C1115 . . . 118.8(8) ? C1113 C1114 H1114 . . . 120.5(8) ? C1115 C1114 H1114 . . . 120.7(9) ? C1114 C1115 C1116 . . . 122.2(8) ? C1114 C1115 H1115 . . . 118.0(8) ? C1116 C1115 H1115 . . . 119.7(7) ? C1111 C1116 C1115 . . . 120.3(6) ? C1111 C1116 H1116 . . . 119.2(6) ? C1115 C1116 H1116 . . . 120.5(7) ? P1 C1121 C1122 . . . 116.2(4) ? P1 C1121 C1126 . . . 125.4(5) ? C1122 C1121 C1126 . . . 118.4(5) ? C1121 C1122 C1123 . . . 121.6(6) ? C1121 C1122 H1122 . . . 119.5(5) ? C1123 C1122 H1122 . . . 118.9(7) ? C1122 C1123 C1124 . . . 119.3(7) ? C1122 C1123 H1123 . . . 120.3(8) ? C1124 C1123 H1123 . . . 120.5(7) ? C1123 C1124 C1125 . . . 120.1(7) ? C1123 C1124 H1124 . . . 121.2(8) ? C1125 C1124 H1124 . . . 118.6(8) ? C1124 C1125 C1126 . . . 121.2(7) ? C1124 C1125 H1125 . . . 116.9(8) ? C1126 C1125 H1125 . . . 122.0(9) ? C1121 C1126 C1125 . . . 119.5(7) ? C1121 C1126 H1126 . . . 120.9(6) ? C1125 C1126 H1126 . . . 119.6(7) ? P1 C1131 C1132 . . . 120.6(4) ? P1 C1131 C1136 . . . 121.3(4) ? C1132 C1131 C1136 . . . 118.1(5) ? C1131 C1132 C1133 . . . 119.7(5) ? C1131 C1132 H1132 . . . 119.6(6) ? C1133 C1132 H1132 . . . 120.8(5) ? C1132 C1133 C1134 . . . 122.0(6) ? C1132 C1133 H1133 . . . 118.5(6) ? C1134 C1133 H1133 . . . 119.5(7) ? C1133 C1134 C1135 . . . 118.9(6) ? C1133 C1134 H1134 . . . 119.4(6) ? C1135 C1134 H1134 . . . 121.8(6) ? C1134 C1135 C1136 . . . 120.9(6) ? C1134 C1135 H1135 . . . 119.5(7) ? C1136 C1135 H1135 . . . 119.6(6) ? C1131 C1136 C1135 . . . 120.4(5) ? C1131 C1136 H1136 . . . 119.2(6) ? C1135 C1136 H1136 . . . 120.4(6) ? C111 C11 C12 . . . 123.2(5) ? C111 C11 H11 . . . 118.1(4) ? C12 C11 H11 . . . 118.7(5) ? C11 C111 O111 . . . 127.4(5) ? C11 C111 O112 . . . 111.2(5) ? O111 C111 O112 . . . 121.4(5) ? C111 O112 C112 . . . 116.2(5) ? O112 C112 H112a . . . 112.4(6) ? O112 C112 H112b . . . 111.3(6) ? O112 C112 H112c . . . 109.7(5) ? H112a C112 H112b . . . 109.3(6) ? H112a C112 H112c . . . 107.6(6) ? H112b C112 H112c . . . 106.3(7) ? Ru1 C12 C11 . . . 139.5(5) ? Ru1 C12 C13 . . . 70.6(3) ? C11 C12 C13 . . . 149.7(6) ? Ru1 C13 C12 . . . 71.8(4) ? Ru1 C13 C14 . . . 121.1(4) ? C12 C13 C14 . . . 161.2(6) ? C13 C14 C141 . . . 126.4(5) ? C13 C14 C15 . . . 109.9(5) ? C141 C14 C15 . . . 123.7(5) ? C14 C141 C142 . . . 121.5(5) ? C14 C141 C146 . . . 120.8(5) ? C142 C141 C146 . . . 117.7(6) ? C141 C142 C143 . . . 120.4(6) ? C141 C142 H142 . . . 119.9(6) ? C143 C142 H142 . . . 119.6(6) ? C142 C143 C144 . . . 120.8(6) ? C142 C143 H143 . . . 119.6(7) ? C144 C143 H143 . . . 119.7(8) ? C143 C144 C145 . . . 119.8(8) ? C143 C144 H144 . . . 120.9(7) ? C145 C144 H144 . . . 119.4(7) ? C144 C145 C146 . . . 120.9(7) ? C144 C145 H145 . . . 118.4(8) ? C146 C145 H145 . . . 120.6(7) ? C141 C146 C145 . . . 120.5(6) ? C141 C146 H146 . . . 119.2(8) ? C145 C146 H146 . . . 120.4(7) ? C14 C15 C16 . . . 116.7(5) ? C14 C15 H15 . . . 121.8(6) ? C16 C15 H15 . . . 121.5(6) ? Ru1 C16 C15 . . . 117.2(4) ? Ru1 C16 C161 . . . 125.6(4) ? C15 C16 C161 . . . 117.1(5) ? C16 C161 O161 . . . 125.8(5) ? C16 C161 O162 . . . 111.9(5) ? O161 C161 O162 . . . 122.2(5) ? C161 O162 C162 . . . 115.3(5) ? O162 C162 C163 . . . 109.5(8) ? O162 C162 H162a . . . 111.3(7) ? O162 C162 H162b . . . 109.9(7) ? C163 C162 H162a . . . 108.8(8) ? C163 C162 H162b . . . 109.5(9) ? H162a C162 H162b . . . 107.9(9) ? C162 C163 H163a . . . 113.5(12) ? C162 C163 H163b . . . 109.5(10) ? C162 C163 H163c . . . 111.4(11) ? H163a C163 H163b . . . 106.4(11) ? H163a C163 H163c . . . 109.8(12) ? H163b C163 H163c . . . 105.8(12) ? Ru1 C101 C1011 . . . 125.2(5) ? Ru1 C101 C102 . . . 75.0(3) ? Ru1 C101 C105 . . . 71.1(3) ? C1011 C101 C102 . . . 125.2(6) ? C1011 C101 C105 . . . 124.9(6) ? C102 C101 C105 . . . 109.5(6) ? C101 C1011 H1011a . . . 110.9(6) ? C101 C1011 H1011b . . . 110.0(8) ? C101 C1011 H1011c . . . 110.5(6) ? H1011a C1011 H1011b . . . 108.2(7) ? H1011a C1011 H1011c . . . 107.8(9) ? H1011b C1011 H1011c . . . 109.2(7) ? Ru1 C102 C101 . . . 68.9(4) ? Ru1 C102 C1021 . . . 130.2(4) ? Ru1 C102 C103 . . . 73.7(4) ? C101 C102 C1021 . . . 125.0(6) ? C101 C102 C103 . . . 107.6(5) ? C1021 C102 C103 . . . 126.7(6) ? C102 C1021 H1021a . . . 112.6(6) ? C102 C1021 H1021b . . . 110.1(7) ? C102 C1021 H1021c . . . 108.8(6) ? H1021a C1021 H1021b . . . 109.4(8) ? H1021a C1021 H1021c . . . 110.2(8) ? H1021b C1021 H1021c . . . 105.4(6) ? Ru1 C103 C102 . . . 70.9(4) ? Ru1 C103 C1031 . . . 133.4(4) ? Ru1 C103 C104 . . . 69.5(4) ? C102 C103 C1031 . . . 124.5(5) ? C102 C103 C104 . . . 108.5(6) ? C1031 C103 C104 . . . 126.2(6) ? C103 C1031 H1031a . . . 115.0(7) ? C103 C1031 H1031b . . . 114.1(7) ? C103 C1031 H1031c . . . 109.4(7) ? H1031a C1031 H1031b . . . 108.3(8) ? H1031a C1031 H1031c . . . 103.3(7) ? H1031b C1031 H1031c . . . 105.9(7) ? Ru1 C104 C103 . . . 74.9(3) ? Ru1 C104 C1041 . . . 132.5(5) ? Ru1 C104 C105 . . . 69.1(3) ? C103 C104 C1041 . . . 126.5(6) ? C103 C104 C105 . . . 107.2(5) ? C1041 C104 C105 . . . 124.7(6) ? C104 C1041 H1041a . . . 107.4(6) ? C104 C1041 H1041b . . . 109.7(7) ? C104 C1041 H1041c . . . 111.4(7) ? H1041a C1041 H1041b . . . 108.3(8) ? H1041a C1041 H1041c . . . 107.4(8) ? H1041b C1041 H1041c . . . 112.4(7) ? Ru1 C105 C101 . . . 72.1(3) ? Ru1 C105 C104 . . . 73.5(3) ? Ru1 C105 C1051 . . . 124.9(5) ? C101 C105 C104 . . . 107.1(6) ? C101 C105 C1051 . . . 126.0(6) ? C104 C105 C1051 . . . 126.5(6) ? C105 C1051 H1051a . . . 109.6(7) ? C105 C1051 H1051b . . . 112.8(8) ? C105 C1051 H1051c . . . 111.2(8) ? H1051a C1051 H1051b . . . 107.3(9) ? H1051a C1051 H1051c . . . 105.3(9) ? H1051b C1051 H1051c . . . 110.4(8) ? Ru2 P2 C2111 . . . 115.0(2) ? Ru2 P2 C2121 . . . 113.90(18) ? Ru2 P2 C2131 . . . 120.1(2) ? C2111 P2 C2121 . . . 101.8(3) ? C2111 P2 C2131 . . . 103.9(3) ? C2121 P2 C2131 . . . 99.6(3) ? P2 C2111 C2112 . . . 123.4(5) ? P2 C2111 C2116 . . . 118.3(4) ? C2112 C2111 C2116 . . . 118.3(6) ? C2111 C2112 C2113 . . . 120.3(6) ? C2111 C2112 H2112 . . . 119.0(6) ? C2113 C2112 H2112 . . . 120.7(5) ? C2112 C2113 C2114 . . . 120.9(6) ? C2112 C2113 H2113 . . . 120.0(8) ? C2114 C2113 H2113 . . . 119.0(8) ? C2113 C2114 C2115 . . . 120.5(7) ? C2113 C2114 H2114 . . . 118.2(6) ? C2115 C2114 H2114 . . . 121.3(8) ? C2114 C2115 C2116 . . . 119.6(7) ? C2114 C2115 H2115 . . . 120.1(8) ? C2116 C2115 H2115 . . . 120.3(6) ? C2111 C2116 C2115 . . . 120.4(5) ? C2111 C2116 H2116 . . . 119.3(6) ? C2115 C2116 H2116 . . . 120.3(6) ? P2 C2121 C2122 . . . 117.3(5) ? P2 C2121 C2126 . . . 123.9(5) ? C2122 C2121 C2126 . . . 118.8(5) ? C2121 C2122 C2123 . . . 120.0(7) ? C2121 C2122 H2122 . . . 119.6(6) ? C2123 C2122 H2122 . . . 120.4(7) ? C2122 C2123 C2124 . . . 120.1(8) ? C2122 C2123 H2123 . . . 119.7(9) ? C2124 C2123 H2123 . . . 120.2(7) ? C2123 C2124 C2125 . . . 120.1(7) ? C2123 C2124 H2124 . . . 117.0(8) ? C2125 C2124 H2124 . . . 122.9(9) ? C2124 C2125 C2126 . . . 120.5(7) ? C2124 C2125 H2125 . . . 117.7(7) ? C2126 C2125 H2125 . . . 121.7(8) ? C2121 C2126 C2125 . . . 120.5(7) ? C2121 C2126 H2126 . . . 119.8(6) ? C2125 C2126 H2126 . . . 119.7(7) ? P2 C2131 C2132 . . . 119.8(5) ? P2 C2131 C2136 . . . 121.2(5) ? C2132 C2131 C2136 . . . 118.9(6) ? C2131 C2132 C2133 . . . 119.7(6) ? C2131 C2132 H2132 . . . 120.7(6) ? C2133 C2132 H2132 . . . 119.6(6) ? C2132 C2133 C2134 . . . 121.7(7) ? C2132 C2133 H2133 . . . 119.8(7) ? C2134 C2133 H2133 . . . 118.4(7) ? C2133 C2134 C2135 . . . 120.0(7) ? C2133 C2134 H2134 . . . 119.7(7) ? C2135 C2134 H2134 . . . 120.2(8) ? C2134 C2135 C2136 . . . 120.2(7) ? C2134 C2135 H2135 . . . 122.3(7) ? C2136 C2135 H2135 . . . 117.5(7) ? C2131 C2136 C2135 . . . 119.4(6) ? C2131 C2136 H2136 . . . 120.3(6) ? C2135 C2136 H2136 . . . 120.3(6) ? C211 C21 C22 . . . 121.6(5) ? C211 C21 H21 . . . 119.0(5) ? C22 C21 H21 . . . 119.3(5) ? C21 C211 O211 . . . 128.0(5) ? C21 C211 O212 . . . 110.0(5) ? O211 C211 O212 . . . 122.0(5) ? C211 O212 C212 . . . 116.1(5) ? O212 C212 H212a . . . 110.4(6) ? O212 C212 H212b . . . 110.0(5) ? O212 C212 H212c . . . 110.8(6) ? H212a C212 H212b . . . 107.6(7) ? H212a C212 H212c . . . 109.3(6) ? H212b C212 H212c . . . 108.6(7) ? Ru2 C22 C21 . . . 137.2(4) ? Ru2 C22 C23 . . . 71.0(3) ? C21 C22 C23 . . . 151.6(5) ? Ru2 C23 C22 . . . 71.7(3) ? Ru2 C23 C24 . . . 121.4(3) ? C22 C23 C24 . . . 161.3(5) ? C23 C24 C241 . . . 127.0(4) ? C23 C24 C25 . . . 110.8(5) ? C241 C24 C25 . . . 122.2(5) ? C24 C241 C242 . . . 120.4(6) ? C24 C241 C246 . . . 121.9(5) ? C242 C241 C246 . . . 117.6(6) ? C241 C242 C243 . . . 121.3(6) ? C241 C242 H242 . . . 119.2(6) ? C243 C242 H242 . . . 119.5(6) ? C242 C243 C244 . . . 121.1(6) ? C242 C243 H243 . . . 118.7(8) ? C244 C243 H243 . . . 120.2(7) ? C243 C244 C245 . . . 119.1(7) ? C243 C244 H244 . . . 120.0(8) ? C245 C244 H244 . . . 120.9(9) ? C244 C245 C246 . . . 120.1(8) ? C244 C245 H245 . . . 120.9(8) ? C246 C245 H245 . . . 119.0(7) ? C241 C246 C245 . . . 120.7(6) ? C241 C246 H246 . . . 118.4(7) ? C245 C246 H246 . . . 120.8(8) ? C24 C25 C26 . . . 115.2(5) ? C24 C25 H25 . . . 122.1(5) ? C26 C25 H25 . . . 122.7(5) ? Ru2 C26 C25 . . . 117.0(3) ? Ru2 C26 C261 . . . 127.7(4) ? C25 C26 C261 . . . 115.3(5) ? C26 C261 O261 . . . 125.2(5) ? C26 C261 O262 . . . 114.9(5) ? O261 C261 O262 . . . 119.8(5) ? C261 O262 C262 . . . 115.5(6) ? O262 C262 C263 . . . 108.1(8) ? O262 C262 H262a . . . 111.5(8) ? O262 C262 H262b . . . 111.3(8) ? C263 C262 H262a . . . 110.1(10) ? C263 C262 H262b . . . 109.4(10) ? H262a C262 H262b . . . 106.5(9) ? C262 C263 H263a . . . 114.5(12) ? C262 C263 H263b . . . 110.4(11) ? C262 C263 H263c . . . 109.7(12) ? H263a C263 H263b . . . 108.6(13) ? H263a C263 H263c . . . 107.9(12) ? H263b C263 H263c . . . 105.4(12) ? Ru2 C201 C2011 . . . 124.8(4) ? Ru2 C201 C202 . . . 74.4(3) ? Ru2 C201 C205 . . . 70.4(3) ? C2011 C201 C202 . . . 125.8(5) ? C2011 C201 C205 . . . 125.0(5) ? C202 C201 C205 . . . 109.1(5) ? C201 C2011 H2011a . . . 110.6(5) ? C201 C2011 H2011b . . . 113.8(6) ? C201 C2011 H2011c . . . 109.9(6) ? H2011a C2011 H2011b . . . 108.3(7) ? H2011a C2011 H2011c . . . 104.5(6) ? H2011b C2011 H2011c . . . 109.2(6) ? Ru2 C202 C201 . . . 69.4(3) ? Ru2 C202 C2021 . . . 131.3(4) ? Ru2 C202 C203 . . . 74.7(4) ? C201 C202 C2021 . . . 125.7(5) ? C201 C202 C203 . . . 106.9(5) ? C2021 C202 C203 . . . 126.0(6) ? C202 C2021 H2021a . . . 110.6(6) ? C202 C2021 H2021b . . . 110.9(7) ? C202 C2021 H2021c . . . 110.4(5) ? H2021a C2021 H2021b . . . 108.7(6) ? H2021a C2021 H2021c . . . 107.7(7) ? H2021b C2021 H2021c . . . 108.5(6) ? Ru2 C203 C202 . . . 69.6(4) ? Ru2 C203 C2031 . . . 131.3(5) ? Ru2 C203 C204 . . . 69.4(4) ? C202 C203 C2031 . . . 123.5(6) ? C202 C203 C204 . . . 108.3(5) ? C2031 C203 C204 . . . 128.0(5) ? C203 C2031 H2031a . . . 108.3(8) ? C203 C2031 H2031b . . . 109.5(7) ? C203 C2031 H2031c . . . 111.7(6) ? H2031a C2031 H2031b . . . 108.4(7) ? H2031a C2031 H2031c . . . 107.0(8) ? H2031b C2031 H2031c . . . 111.7(9) ? Ru2 C204 C203 . . . 75.7(3) ? Ru2 C204 C2041 . . . 131.4(5) ? Ru2 C204 C205 . . . 68.5(3) ? C203 C204 C2041 . . . 125.4(6) ? C203 C204 C205 . . . 108.5(5) ? C2041 C204 C205 . . . 124.9(6) ? C204 C2041 H2041a . . . 111.1(7) ? C204 C2041 H2041b . . . 112.6(7) ? C204 C2041 H2041c . . . 109.7(7) ? H2041a C2041 H2041b . . . 109.9(8) ? H2041a C2041 H2041c . . . 104.8(7) ? H2041b C2041 H2041c . . . 108.4(8) ? Ru2 C205 C201 . . . 72.5(3) ? Ru2 C205 C204 . . . 74.6(3) ? Ru2 C205 C2051 . . . 125.3(5) ? C201 C205 C204 . . . 107.2(5) ? C201 C205 C2051 . . . 126.2(5) ? C204 C205 C2051 . . . 126.0(5) ? C205 C2051 H2051a . . . 100.5(6) ? C205 C2051 H2051b . . . 101.2(6) ? C205 C2051 H2051c . . . 114.5(8) ? H2051a C2051 H2051b . . . 107.0(9) ? H2051a C2051 H2051c . . . 120.6(9) ? H2051b C2051 H2051c . . . 111.0(7) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 C1111 3.521(6) . . ? Ru1 C1116 3.890(7) . . ? Ru1 C1121 3.488(5) . . ? Ru1 C1122 3.850(7) . . ? Ru1 C1131 3.636(6) . . ? Ru1 C1132 3.871(6) . . ? Ru1 C11 3.227(5) . . ? Ru1 C14 3.002(6) . . ? Ru1 C15 2.951(6) . . ? Ru1 C161 3.188(6) . . ? Ru1 O161 3.626(5) . . ? Ru1 C1011 3.343(7) . . ? Ru1 C1021 3.480(8) . . ? Ru1 C1031 3.552(9) . . ? Ru1 C1041 3.471(7) . . ? Ru1 C1051 3.307(8) . . ? Ru1 H1116 3.545(2) . . ? Ru1 H1122 3.534(3) . . ? Ru1 H1132 3.3393(19) . . ? Ru1 H11 3.451(2) . . ? Ru1 H1011a 3.385(2) . . ? Ru1 H1011c 3.663(3) . . ? Ru1 H1021b 3.575(3) . . ? Ru1 H1021c 3.716(4) . . ? Ru1 H1031c 3.6102(18) . . ? Ru1 H1041a 3.651(3) . . ? Ru1 H1041b 3.626(2) . . ? Ru1 H1051a 3.3457(19) . . ? Ru1 H1051c 3.5907(18) . . ? Ru2 C2111 3.517(6) . . ? Ru2 C2116 3.824(7) . . ? Ru2 C2121 3.519(6) . . ? Ru2 C2122 3.981(7) . . ? Ru2 C2131 3.627(6) . . ? Ru2 C2132 3.903(7) . . ? Ru2 C21 3.223(5) . . ? Ru2 C24 3.004(6) . . ? Ru2 C25 2.977(6) . . ? Ru2 C261 3.204(6) . . ? Ru2 O261 3.645(6) . . ? Ru2 C2011 3.324(7) . . ? Ru2 C2021 3.482(7) . . ? Ru2 C2031 3.542(9) . . ? Ru2 C2041 3.464(7) . . ? Ru2 C2051 3.308(8) . . ? Ru2 H2116 3.420(2) . . ? Ru2 H2122 3.693(3) . . ? Ru2 H2132 3.420(2) . . ? Ru2 H21 3.4381(18) . . ? Ru2 H2011b 3.319(3) . . ? Ru2 H2021b 3.612(3) . . ? Ru2 H2021c 3.756(2) . . ? Ru2 H2031a 3.511(2) . . ? Ru2 H2041a 3.578(2) . . ? Ru2 H2041c 3.728(3) . . ? Ru2 H2051a 3.4463(19) . . ? Ru2 H2051b 3.188(2) . . ? P1 C1112 2.814(7) . . ? P1 C1116 2.779(7) . . ? P1 C1122 2.749(6) . . ? P1 C1126 2.856(6) . . ? P1 C1132 2.802(6) . . ? P1 C1136 2.814(7) . . ? P1 C16 3.084(6) . . ? P1 H1122 2.796(3) . . ? C1111 C1113 2.397(9) . . ? C1111 C1114 2.771(10) . . ? C1111 C1115 2.376(10) . . ? C1111 C1121 2.869(8) . . ? C1111 C1131 2.861(9) . . ? C1111 H1112 2.049(6) . . ? C1111 H1116 2.048(6) . . ? C1111 H1126 2.659(5) . . ? C1112 C1114 2.387(12) . . ? C1112 C1115 2.714(11) . . ? C1112 C1116 2.364(10) . . ? C1112 H1113 2.038(7) . . ? C1113 C1115 2.329(12) . . ? C1113 C1116 2.725(10) . . ? C1113 H1112 2.051(9) . . ? C1113 H1114 2.045(10) . . ? C1114 C1116 2.367(10) . . ? C1114 H1113 2.050(9) . . ? C1114 H1115 1.996(9) . . ? C1115 H1114 2.030(7) . . ? C1115 H1116 2.042(7) . . ? C1116 H1115 2.027(7) . . ? C1116 H1126 2.597(6) . . ? C1121 C1123 2.420(9) . . ? C1121 C1124 2.770(9) . . ? C1121 C1125 2.381(9) . . ? C1121 C1131 2.782(7) . . ? C1121 H1122 2.047(6) . . ? C1121 H1126 2.067(6) . . ? C1121 H1136 2.654(6) . . ? C1122 C1124 2.357(10) . . ? C1122 C1125 2.706(11) . . ? C1122 C1126 2.359(10) . . ? C1122 H1123 2.053(6) . . ? C1123 C1125 2.344(12) . . ? C1123 C1126 2.758(11) . . ? C1123 H1122 2.047(7) . . ? C1123 H1124 2.034(8) . . ? C1124 C1126 2.401(10) . . ? C1124 H1123 2.013(9) . . ? C1124 H1125 1.980(9) . . ? C1125 H1124 2.028(9) . . ? C1125 H1126 2.082(9) . . ? C1126 H1125 2.058(6) . . ? C1131 C1133 2.396(9) . . ? C1131 C1134 2.786(9) . . ? C1131 C1135 2.402(9) . . ? C1131 H1112 2.556(6) . . ? C1131 H1132 2.049(5) . . ? C1131 H1136 2.045(5) . . ? C1132 C1134 2.388(9) . . ? C1132 C1135 2.741(8) . . ? C1132 C1136 2.381(8) . . ? C1132 O161 2.937(8) . . ? C1132 H1133 2.035(6) . . ? C1132 H1031c 2.455(6) . . ? C1133 C1135 2.338(9) . . ? C1133 C1136 2.728(8) . . ? C1133 H1132 2.060(7) . . ? C1133 H1134 2.009(7) . . ? C1134 C1136 2.391(9) . . ? C1134 H1133 2.010(6) . . ? C1134 H1135 2.044(6) . . ? C1135 H1134 2.054(7) . . ? C1135 H1136 2.047(7) . . ? C1136 H1135 2.054(6) . . ? C11 O111 2.362(8) . . ? C11 O112 2.294(6) . . ? C11 C13 2.589(7) . . ? C111 C112 2.360(8) . . ? C111 C12 2.439(7) . . ? C111 H112c 2.472(5) . . ? C111 H11 2.067(6) . . ? O111 O112 2.228(6) . . ? O111 C112 2.622(7) . . ? O111 C12 2.901(7) . . ? O111 H112c 2.329(4) . . ? O111 H142 2.527(4) . . ? O111 H2124 2.677(5) . . ? O112 H112a 1.989(4) . . ? O112 H112b 1.990(4) . . ? O112 H112c 1.986(4) . . ? O112 H11 2.406(4) . . ? C12 C14 2.656(8) . . ? C12 C101 2.935(8) . . ? C12 H11 1.996(5) . . ? C12 H1011a 2.591(5) . . ? C13 C141 2.511(9) . . ? C13 C15 2.289(7) . . ? C13 C16 2.505(7) . . ? C14 C142 2.477(9) . . ? C14 C146 2.483(10) . . ? C14 C16 2.367(8) . . ? C14 H142 2.655(6) . . ? C14 H146 2.653(6) . . ? C14 H15 2.119(5) . . ? C141 C143 2.400(10) . . ? C141 C144 2.779(11) . . ? C141 C145 2.408(10) . . ? C141 C15 2.560(9) . . ? C141 H142 2.040(5) . . ? C141 H146 2.064(5) . . ? C142 C144 2.385(11) . . ? C142 C145 2.734(10) . . ? C142 C146 2.373(9) . . ? C142 H143 2.044(7) . . ? C143 C145 2.338(9) . . ? C143 C146 2.729(10) . . ? C143 H142 2.044(8) . . ? C143 H144 2.021(8) . . ? C144 C146 2.372(11) . . ? C144 H143 2.018(7) . . ? C144 H145 2.007(7) . . ? C145 H144 1.995(8) . . ? C145 H146 2.063(9) . . ? C146 H145 2.060(8) . . ? C15 C161 2.407(9) . . ? C15 O162 2.721(7) . . ? C16 O161 2.381(7) . . ? C16 O162 2.338(6) . . ? C16 H15 2.020(6) . . ? C161 C162 2.373(9) . . ? C161 H15 2.568(7) . . ? C161 H162a 2.615(6) . . ? C161 H162b 2.613(6) . . ? O161 O162 2.212(7) . . ? O161 C162 2.619(9) . . ? O161 H1132 2.426(6) . . ? O161 H162a 2.581(5) . . ? O161 H162b 2.607(5) . . ? O162 C163 2.304(12) . . ? O162 H15 2.451(5) . . ? O162 H162a 2.019(4) . . ? O162 H162b 2.016(5) . . ? O162 H163b 2.490(4) . . ? O162 H163c 2.482(5) . . ? C162 H163a 1.931(8) . . ? C162 H163b 1.924(8) . . ? C162 H163c 1.915(9) . . ? C163 H162a 1.885(11) . . ? C163 H162b 1.905(13) . . ? C101 C1021 2.586(10) . . ? C101 C103 2.282(9) . . ? C101 C104 2.295(8) . . ? C101 C1051 2.577(11) . . ? C101 H1011a 2.057(6) . . ? C101 H1011b 2.046(6) . . ? C101 H1011c 2.041(7) . . ? C1011 C102 2.594(10) . . ? C1011 C105 2.585(9) . . ? C102 C1031 2.580(11) . . ? C102 C104 2.303(8) . . ? C102 C105 2.299(9) . . ? C102 H1021a 2.046(6) . . ? C102 H1021b 2.054(5) . . ? C102 H1021c 2.031(6) . . ? C1021 C103 2.610(9) . . ? C103 C1041 2.603(9) . . ? C103 C105 2.308(10) . . ? C103 H1031a 2.084(7) . . ? C103 H1031b 2.089(7) . . ? C103 H1031c 2.037(7) . . ? C1031 C104 2.603(11) . . ? C104 C1051 2.622(12) . . ? C104 H1041a 2.012(6) . . ? C104 H1041b 2.019(6) . . ? C104 H1041c 2.051(5) . . ? C1041 C105 2.607(10) . . ? C105 H1011c 2.664(7) . . ? C105 H1051a 2.046(7) . . ? C105 H1051b 2.040(6) . . ? C105 H1051c 2.038(6) . . ? P2 C2112 2.831(7) . . ? P2 C2116 2.765(7) . . ? P2 C2122 2.781(7) . . ? P2 C2126 2.851(6) . . ? P2 C2132 2.804(7) . . ? P2 C2136 2.819(7) . . ? C2111 C2113 2.397(9) . . ? C2111 C2114 2.768(10) . . ? C2111 C2115 2.409(10) . . ? C2111 C2121 2.848(8) . . ? C2111 C2131 2.882(9) . . ? C2111 H2112 2.053(5) . . ? C2111 H2116 2.058(5) . . ? C2111 H2126 2.589(5) . . ? C2112 C2114 2.368(11) . . ? C2112 C2115 2.749(10) . . ? C2112 C2116 2.383(8) . . ? C2112 H2113 2.049(6) . . ? C2113 C2115 2.360(9) . . ? C2113 C2116 2.741(8) . . ? C2113 H2112 2.063(9) . . ? C2113 H2114 1.995(9) . . ? C2114 C2116 2.385(10) . . ? C2114 H2113 2.010(7) . . ? C2114 H2115 2.047(7) . . ? C2115 H2114 2.052(7) . . ? C2115 H2116 2.064(8) . . ? C2116 H2115 2.059(7) . . ? C2116 H2126 2.560(6) . . ? C2121 C2123 2.413(9) . . ? C2121 C2124 2.771(9) . . ? C2121 C2125 2.389(9) . . ? C2121 C2131 2.819(8) . . ? C2121 H2122 2.064(6) . . ? C2121 H2126 2.032(6) . . ? C2121 H2136 2.535(5) . . ? C2122 C2124 2.385(11) . . ? C2122 C2125 2.744(12) . . ? C2122 C2126 2.381(11) . . ? C2122 H2123 2.051(7) . . ? C2123 C2125 2.365(13) . . ? C2123 C2126 2.752(11) . . ? C2123 H2122 2.067(8) . . ? C2123 H2124 2.004(8) . . ? C2124 C2126 2.387(10) . . ? C2124 H2123 2.029(9) . . ? C2124 H2125 2.001(9) . . ? C2125 H2124 2.067(8) . . ? C2125 H2126 2.040(7) . . ? C2126 H2125 2.053(6) . . ? C2131 C2133 2.392(9) . . ? C2131 C2134 2.774(10) . . ? C2131 C2135 2.414(9) . . ? C2131 H2112 2.580(7) . . ? C2131 H2132 2.075(6) . . ? C2131 H2136 2.047(6) . . ? C2132 C2134 2.380(10) . . ? C2132 C2135 2.752(10) . . ? C2132 C2136 2.392(9) . . ? C2132 O261 2.915(9) . . ? C2132 H2133 2.042(7) . . ? C2132 H2031a 2.476(7) . . ? C2133 C2135 2.345(10) . . ? C2133 C2136 2.743(10) . . ? C2133 H2132 2.049(8) . . ? C2133 H2134 2.009(8) . . ? C2134 C2136 2.399(10) . . ? C2134 H2133 2.006(8) . . ? C2134 H2135 2.069(8) . . ? C2135 H2134 2.020(8) . . ? C2135 H2136 2.069(8) . . ? C2136 H2135 2.070(7) . . ? C21 O211 2.381(7) . . ? C21 O212 2.283(6) . . ? C21 C23 2.614(7) . . ? C211 C212 2.361(8) . . ? C211 C22 2.447(6) . . ? C211 H212b 2.553(5) . . ? C211 H212c 2.647(5) . . ? C211 H21 2.086(5) . . ? O211 O212 2.235(6) . . ? O211 C212 2.631(8) . . ? O211 C22 2.905(6) . . ? O211 H212b 2.524(5) . . ? O211 H212c 2.677(4) . . ? O211 H242 2.520(4) . . ? O212 H212a 1.984(4) . . ? O212 H212b 1.985(4) . . ? O212 H212c 1.979(4) . . ? O212 H21 2.406(4) . . ? C22 C24 2.640(8) . . ? C22 C201 2.920(8) . . ? C22 H21 2.020(5) . . ? C22 H2011b 2.520(5) . . ? C23 C241 2.514(8) . . ? C23 C25 2.304(7) . . ? C23 C26 2.515(6) . . ? C23 H2116 2.635(5) . . ? C24 C242 2.459(8) . . ? C24 C246 2.503(10) . . ? C24 C26 2.384(7) . . ? C24 H242 2.620(5) . . ? C24 H246 2.674(6) . . ? C24 H25 2.141(5) . . ? C241 C243 2.407(9) . . ? C241 C244 2.800(9) . . ? C241 C245 2.423(11) . . ? C241 C25 2.558(8) . . ? C241 H242 2.033(6) . . ? C241 H246 2.070(6) . . ? C242 C244 2.386(11) . . ? C242 C245 2.743(12) . . ? C242 C246 2.366(10) . . ? C242 H243 2.042(6) . . ? C243 C245 2.357(12) . . ? C243 C246 2.741(10) . . ? C243 H242 2.059(8) . . ? C243 H244 2.010(8) . . ? C244 C246 2.408(10) . . ? C244 H243 2.013(9) . . ? C244 H245 2.062(9) . . ? C245 H244 2.058(8) . . ? C245 H246 2.088(8) . . ? C246 H245 2.045(8) . . ? C25 C261 2.388(8) . . ? C25 O262 2.721(7) . . ? C26 O261 2.355(7) . . ? C26 O262 2.327(7) . . ? C26 H25 2.065(6) . . ? C261 C262 2.357(10) . . ? C261 H25 2.568(6) . . ? C261 H262a 2.418(5) . . ? O261 O262 2.154(7) . . ? O261 C262 2.551(11) . . ? O261 H2132 2.273(6) . . ? O261 H262a 2.144(5) . . ? O262 C263 2.315(11) . . ? O262 H25 2.474(5) . . ? O262 H262a 2.048(5) . . ? O262 H262b 2.049(5) . . ? O262 H263b 2.478(5) . . ? O262 H263c 2.487(6) . . ? C262 H263a 1.959(9) . . ? C262 H263b 1.939(9) . . ? C262 H263c 1.937(10) . . ? C263 H262a 1.932(13) . . ? C263 H262b 1.927(13) . . ? C201 C2021 2.593(9) . . ? C201 C203 2.284(8) . . ? C201 C204 2.283(7) . . ? C201 C2051 2.598(9) . . ? C201 H2011a 2.051(5) . . ? C201 H2011b 2.060(5) . . ? C201 H2011c 2.033(5) . . ? C2011 C202 2.585(9) . . ? C2011 C205 2.580(8) . . ? C202 C2031 2.584(9) . . ? C202 C204 2.296(7) . . ? C202 C205 2.300(8) . . ? C202 H2021a 2.046(6) . . ? C202 H2021b 2.047(5) . . ? C202 H2021c 2.051(6) . . ? C202 H2031c 2.666(6) . . ? C2021 C203 2.617(8) . . ? C203 C2041 2.575(9) . . ? C203 C205 2.290(9) . . ? C203 H2031a 2.025(6) . . ? C203 H2031b 2.022(6) . . ? C203 H2031c 2.064(7) . . ? C2031 C204 2.606(11) . . ? C204 C2051 2.602(10) . . ? C204 H2041a 2.047(6) . . ? C204 H2041b 2.050(5) . . ? C204 H2041c 2.041(5) . . ? C204 H2051a 2.552(7) . . ? C2041 C205 2.588(8) . . ? C2041 H2051a 2.674(9) . . ? C205 H2011a 2.675(5) . . ? C205 H2051a 1.923(6) . . ? C205 H2051b 1.934(7) . . ? C205 H2051c 2.073(6) . . ? H1112 H1113 2.3288(17) . . ? H1112 H163a 2.3338(14) . '2 757' ? H1113 H1114 2.3732(13) . . ? H1113 H146 2.3239(13) . '2 756' ? H1114 H1115 2.3037(13) . . ? H1115 H1116 2.3420(16) . . ? H1122 H1123 2.3476(17) . . ? H1122 H1021c 2.3231(14) . . ? H1123 H1124 2.3427(17) . . ? H1124 H1125 2.264(2) . . ? H1125 H1126 2.3920(18) . . ? H1132 H1133 2.3450(12) . . ? H1132 H1031c 2.276(2) . . ? H1132 H1041a 2.0109(11) . . ? H1133 H1134 2.3008(13) . . ? H1134 H1135 2.3665(17) . . ? H1135 H1136 2.3559(12) . . ? H112a H112b 1.5513(8) . . ? H112a H112c 1.5514(15) . . ? H112b H112c 1.5514(9) . . ? H142 H143 2.3406(11) . . ? H143 H144 2.325(2) . . ? H144 H145 2.2828(13) . . ? H145 H146 2.3791(11) . . ? H145 H163b 2.2726(12) . '1 554' ? H146 H15 2.3173(15) . . ? H162a H162b 1.5515(8) . . ? H162a H163a 2.2149(11) . . ? H162a H163c 2.2195(13) . . ? H162b H163a 2.222(2) . . ? H162b H163b 2.2122(13) . . ? H163a H163b 1.5511(9) . . ? H163a H163c 1.5513(10) . . ? H163b H163c 1.5514(8) . . ? H1011a H1011b 1.5513(8) . . ? H1011a H1011c 1.5353(8) . . ? H1011b H1011c 1.5488(16) . . ? H1021a H1021b 1.5512(10) . . ? H1021a H1021c 1.5498(10) . . ? H1021a H242 2.293(2) . '2 666' ? H1021b H1021c 1.5420(8) . . ? H1021c H1031b 2.2539(12) . . ? H1031a H1031b 1.5513(10) . . ? H1031a H1031c 1.5016(7) . . ? H1031b H1031c 1.5438(11) . . ? H1041a H1041b 1.5513(10) . . ? H1041a H1041c 1.5566(9) . . ? H1041b H1041c 1.5816(12) . . ? H1041b H1051c 2.3226(13) . . ? H1051a H1051b 1.5513(9) . . ? H1051a H1051c 1.5482(9) . . ? H1051b H1051c 1.5507(9) . . ? H2112 H2113 2.3703(16) . . ? H2113 H2114 2.2787(13) . . ? H2114 H2115 2.368(2) . . ? H2115 H2116 2.3740(16) . . ? H2122 H2123 2.3670(12) . . ? H2122 H2021c 2.339(2) . . ? H2123 H2124 2.2920(15) . . ? H2124 H2125 2.3431(14) . . ? H2125 H2126 2.3635(12) . . ? H2132 H2133 2.3465(11) . . ? H2132 H2041c 2.2344(12) . . ? H2133 H2134 2.2911(14) . . ? H2134 H2135 2.3740(16) . . ? H2135 H2136 2.3562(11) . . ? H212a H212b 1.5513(10) . . ? H212a H212c 1.5511(10) . . ? H212b H212c 1.5513(10) . . ? H242 H243 2.3385(12) . . ? H243 H244 2.3146(15) . . ? H244 H245 2.384(2) . . ? H245 H246 2.3736(13) . . ? H246 H25 2.2915(15) . . ? H262a H262b 1.5513(9) . . ? H262a H263a 2.2640(12) . . ? H262a H263c 2.2491(13) . . ? H262b H263a 2.2571(16) . . ? H262b H263b 2.2561(13) . . ? H263a H263b 1.5514(8) . . ? H263a H263c 1.5513(13) . . ? H263b H263c 1.5514(9) . . ? H2011a H2011b 1.5515(8) . . ? H2011a H2011c 1.5311(9) . . ? H2011b H2011c 1.5481(10) . . ? H2021a H2021b 1.5514(10) . . ? H2021a H2021c 1.5523(11) . . ? H2021b H2021c 1.5565(8) . . ? H2021c H2031c 2.1935(13) . . ? H2031a H2031b 1.5514(9) . . ? H2031a H2031c 1.5567(15) . . ? H2031b H2031c 1.5824(9) . . ? H2041a H2041b 1.5515(10) . . ? H2041a H2041c 1.5274(10) . . ? H2041a H2051a 2.2601(11) . . ? H2041b H2041c 1.5476(9) . . ? H2051a H2051b 1.5513(10) . . ? H2051a H2051c 1.6540(16) . . ? H2051b H2051c 1.5730(10) . . ? _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 1624 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 5 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 27 _reflns_limit_k_min -21 _reflns_limit_k_max 21 _reflns_limit_l_min -10 _reflns_limit_l_max 10 _reflns_number_observed 8094 _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_min 1.4 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'single counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .086 _refine_ls_wR_factor_all .067 _refine_ls_goodness_of_fit_all 1.403 _refine_ls_shift/su_mean .0026 #========================================================================== # Structure Factor lists should be submitted as separate files #==========================================================================