Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 ---------- X-Sun-Charset: us-ascii X-Sun-Content-Lines: 4559 data_global1 _audit_creation_method Xtal3.6 _audit_creation_date 00-02-16 _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_Cambridge 186 _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 35 Stirling Hwy Crawley, Western Australia 6009, 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_address 'Skelton, Brian W.' ; Department of Chemistry, University of Western Australia, Crawley, WA 6009, Australia. ; 'Bruce, M.I.' ? 'White, A.H.' ? 'Zaitseva, Natasha N.' ? _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. Program for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_br723 _database_code_CSD 165410 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C42 H35 N4 P1 Ru1' _chemical_formula_moiety ? _chemical_formula_weight 727.81 _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 9.8310(10) _cell_length_b 20.850(2) _cell_length_c 17.600(2) _cell_angle_alpha 90.00000 _cell_angle_beta 92.790(2) _cell_angle_gamma 90.00000 _cell_volume 3603.3(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.342 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 5784 _cell_measurement_theta_min 2.6 _cell_measurement_theta_max 22.8 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu .514 _exptl_crystal_description cuboid _exptl_crystal_size_max .28 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .22 _exptl_crystal_size_rad ? _exptl_crystal_colour red _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .684 _exptl_absorpt_correction_T_max .831 _diffrn_reflns_number 35503 _reflns_number_total 9120 _reflns_Friedel_coverage 0 _reflns_number_gt 7132 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.17 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .030 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .04 _refine_ls_wR_factor_ref .052 _refine_ls_goodness_of_fit_ref 1.442 _refine_ls_number_reflns 7132 _refine_ls_number_parameters 433 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .042 _refine_diff_density_min -.748 _refine_diff_density_max 1.168 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 168 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 140 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 16 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 4 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 4 -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 Ru .25388(2) .411704(10) .251338(14) .01691(11) Uani ? ? 1.00000 ? ? P1 .06567(8) .33822(3) .24278(4) .0181(3) Uani ? ? 1.00000 ? ? C111 -.0377(3) .32026(13) .32552(17) .0201(14) Uani ? ? 1.00000 ? ? C112 -.0731(3) .36706(14) .37770(17) .0213(14) Uani ? ? 1.00000 ? ? C113 -.1475(3) .35087(15) .44037(18) .0254(16) Uani ? ? 1.00000 ? ? C114 -.1897(4) .28805(16) .4505(2) .0321(18) Uani ? ? 1.00000 ? ? C115 -.1601(4) .24198(16) .3977(2) .0362(19) Uani ? ? 1.00000 ? ? C116 -.0859(3) .25733(15) .33605(19) .0286(16) Uani ? ? 1.00000 ? ? C121 .1080(3) .25629(14) .21424(17) .0216(14) Uani ? ? 1.00000 ? ? C122 .1862(3) .21901(15) .2654(2) .0277(16) Uani ? ? 1.00000 ? ? C123 .2185(4) .15606(16) .2464(2) .0347(18) Uani ? ? 1.00000 ? ? C124 .1739(4) .13094(15) .1768(2) .0351(19) Uani ? ? 1.00000 ? ? C125 .0943(3) .16722(15) .1272(2) .0297(17) Uani ? ? 1.00000 ? ? C126 .0602(3) .23018(14) .14541(18) .0248(15) Uani ? ? 1.00000 ? ? C131 -.0589(3) .36113(14) .16674(17) .0212(14) Uani ? ? 1.00000 ? ? C132 -.0153(3) .39414(16) .10446(18) .0274(16) Uani ? ? 1.00000 ? ? C133 -.1045(4) .40784(16) .0431(2) .0330(18) Uani ? ? 1.00000 ? ? C134 -.2397(4) .38873(18) .0444(2) .0342(18) Uani ? ? 1.00000 ? ? C135 -.2842(3) .35684(17) .1066(2) .0341(18) Uani ? ? 1.00000 ? ? C136 -.1950(3) .34282(15) .16804(18) .0250(15) Uani ? ? 1.00000 ? ? C1 .1113(3) .49362(13) .25175(16) .0199(14) Uani ? ? 1.00000 ? ? C11 -.0342(3) .48586(13) .25512(17) .0216(15) Uani ? ? 1.00000 ? ? N11 -.1503(3) .48266(13) .25509(16) .0307(15) Uani ? ? 1.00000 ? ? C12 .1424(3) .53926(14) .19286(18) .0246(15) Uani ? ? 1.00000 ? ? N12 .1639(3) .57435(14) .14457(17) .0354(16) Uani ? ? 1.00000 ? ? C2 .2016(3) .49216(13) .32177(17) .0193(13) Uani ? ? 1.00000 ? ? C21 .2809(3) .54875(13) .35031(17) .0207(14) Uani ? ? 1.00000 ? ? C22 .2381(3) .61069(15) .33174(18) .0258(16) Uani ? ? 1.00000 ? ? C23 .3105(4) .66305(15) .3597(2) .0323(17) Uani ? ? 1.00000 ? ? C24 .4250(4) .65527(16) .4071(2) .0340(18) Uani ? ? 1.00000 ? ? C25 .4651(3) .59470(16) .4283(2) .0339(18) Uani ? ? 1.00000 ? ? C26 .3939(3) .54109(15) .40090(18) .0268(16) Uani ? ? 1.00000 ? ? C3 .2110(3) .43083(14) .35735(17) .0197(14) Uani ? ? 1.00000 ? ? C4 .2185(3) .40979(13) .43038(17) .0216(14) Uani ? ? 1.00000 ? ? C41 .2598(3) .34450(15) .44597(17) .0267(16) Uani ? ? 1.00000 ? ? N41 .2938(3) .29301(14) .45613(17) .0393(17) Uani ? ? 1.00000 ? ? C42 .1828(3) .45009(15) .49232(18) .0267(16) Uani ? ? 1.00000 ? ? N42 .1564(4) .48374(14) .54086(17) .0412(18) Uani ? ? 1.00000 ? ? C01 .3689(3) .35681(14) .16058(18) .0245(15) Uani ? ? 1.00000 ? ? C011 .3299(3) .30708(16) .1025(2) .0325(18) Uani ? ? 1.00000 ? ? C02 .3790(3) .42345(16) .14430(18) .0264(16) Uani ? ? 1.00000 ? ? C021 .3449(4) .45411(18) .0687(2) .037(2) Uani ? ? 1.00000 ? ? C03 .4464(3) .45386(15) .20813(18) .0248(15) Uani ? ? 1.00000 ? ? C031 .4970(3) .52179(16) .2094(2) .0332(18) Uani ? ? 1.00000 ? ? C04 .4804(3) .40621(15) .26360(18) .0258(16) Uani ? ? 1.00000 ? ? C041 .5719(3) .41213(17) .3336(2) .0345(18) Uani ? ? 1.00000 ? ? C05 .4318(3) .34531(14) .23672(19) .0245(15) Uani ? ? 1.00000 ? ? C051 .4767(3) .28298(16) .2694(2) .0339(18) Uani ? ? 1.00000 ? ? H112 -.04569 .41040 .37035 .02700 Uiso ? ? 1.00000 ? ? H113 -.16961 .38318 .47651 .03200 Uiso ? ? 1.00000 ? ? H114 -.23934 .27684 .49425 .04100 Uiso ? ? 1.00000 ? ? H115 -.19161 .19853 .40412 .04600 Uiso ? ? 1.00000 ? ? H116 -.06678 .22523 .29913 .03600 Uiso ? ? 1.00000 ? ? H122 .21729 .23643 .31375 .03600 Uiso ? ? 1.00000 ? ? H123 .27132 .13005 .28233 .04400 Uiso ? ? 1.00000 ? ? H124 .19866 .08796 .16354 .04300 Uiso ? ? 1.00000 ? ? H125 .06199 .14922 .07890 .04000 Uiso ? ? 1.00000 ? ? H126 .00431 .25550 .11028 .03200 Uiso ? ? 1.00000 ? ? H132 .07789 .40797 .10378 .03500 Uiso ? ? 1.00000 ? ? H133 -.07224 .43045 -.00040 .04100 Uiso ? ? 1.00000 ? ? H134 -.30169 .39736 .00145 .04200 Uiso ? ? 1.00000 ? ? H135 -.37787 .34467 .10854 .04300 Uiso ? ? 1.00000 ? ? H136 -.22803 .32062 .21160 .03200 Uiso ? ? 1.00000 ? ? H22 .15797 .61687 .29880 .03300 Uiso ? ? 1.00000 ? ? H23 .27984 .70566 .34571 .04200 Uiso ? ? 1.00000 ? ? H24 .47598 .69244 .42541 .04200 Uiso ? ? 1.00000 ? ? H25 .54408 .58888 .46228 .04100 Uiso ? ? 1.00000 ? ? H26 .42247 .49875 .41652 .03400 Uiso ? ? 1.00000 ? ? H011a .23794 .31353 .08444 .04800 Uiso ? ? 1.00000 ? ? H011b .33771 .26543 .12480 .04800 Uiso ? ? 1.00000 ? ? H011c .38760 .30964 .06053 .04800 Uiso ? ? 1.00000 ? ? H021a .29060 .49192 .07449 .05500 Uiso ? ? 1.00000 ? ? H021b .29498 .42538 .03531 .05500 Uiso ? ? 1.00000 ? ? H021c .42539 .46681 .04518 .05500 Uiso ? ? 1.00000 ? ? H031a .44112 .54799 .17667 .05000 Uiso ? ? 1.00000 ? ? H031b .58838 .52360 .19413 .05000 Uiso ? ? 1.00000 ? ? H031c .49494 .53850 .26016 .05000 Uiso ? ? 1.00000 ? ? H041a .65597 .39148 .32627 .05200 Uiso ? ? 1.00000 ? ? H041b .52947 .39273 .37557 .05200 Uiso ? ? 1.00000 ? ? H041c .58848 .45652 .34495 .05200 Uiso ? ? 1.00000 ? ? H051a .44108 .27694 .31832 .05200 Uiso ? ? 1.00000 ? ? H051b .57350 .28064 .27408 .05200 Uiso ? ? 1.00000 ? ? H051c .44415 .24858 .23734 .05200 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 .01327(11) .01530(11) .02210(12) -.00099(9) .00029(8) .00140(10) P1 .0154(3) .0160(3) .0228(4) -.0013(3) .0013(3) -.0008(3) C111 .0162(14) .0184(14) .0255(15) -.0006(11) .0004(11) .0015(11) C112 .0175(14) .0179(14) .0284(16) .0003(11) -.0007(12) -.0025(12) C113 .0234(16) .0257(16) .0273(16) .0020(12) .0025(13) -.0023(12) C114 .0334(19) .0312(18) .0329(18) -.0013(14) .0122(15) .0037(14) C115 .042(2) .0245(17) .043(2) -.0048(15) .0165(17) .0001(15) C116 .0317(17) .0210(15) .0338(18) -.0035(13) .0090(14) -.0034(13) C121 .0197(15) .0174(14) .0283(16) -.0024(11) .0056(12) -.0027(12) C122 .0262(17) .0203(15) .0366(18) .0023(12) .0013(14) -.0004(13) C123 .038(2) .0243(16) .042(2) .0061(14) .0034(17) .0021(15) C124 .038(2) .0188(15) .050(2) .0019(14) .0141(17) -.0033(15) C125 .0301(17) .0236(16) .0364(18) -.0061(13) .0111(14) -.0068(14) C126 .0209(15) .0224(15) .0317(17) -.0032(12) .0068(13) -.0022(13) C131 .0188(14) .0206(14) .0240(15) .0009(11) -.0010(12) -.0031(12) C132 .0217(15) .0306(17) .0296(17) -.0024(13) -.0012(13) -.0007(13) C133 .0323(18) .037(2) .0295(17) -.0024(15) -.0031(14) .0072(14) C134 .0275(18) .044(2) .0300(18) .0057(15) -.0074(14) -.0016(15) C135 .0174(16) .043(2) .042(2) -.0007(14) -.0029(14) -.0047(16) C136 .0206(15) .0252(15) .0295(16) -.0011(12) .0028(12) -.0018(13) C1 .0241(15) .0149(13) .0207(14) .0033(11) .0009(12) .0010(11) C11 .0267(17) .0120(13) .0257(15) .0042(11) -.0029(12) -.0011(11) N11 .0220(14) .0262(14) .0436(17) .0031(11) -.0020(12) -.0024(12) C12 .0238(16) .0221(15) .0276(16) .0004(12) -.0032(13) .0012(13) N12 .0447(18) .0274(15) .0338(16) -.0009(13) -.0022(14) .0069(12) C2 .0159(13) .0158(13) .0261(15) .0007(11) -.0005(11) .0012(11) C21 .0210(15) .0166(14) .0249(15) -.0016(11) .0038(12) .0003(11) C22 .0265(16) .0204(14) .0305(17) -.0008(12) .0023(13) .0001(13) C23 .038(2) .0189(15) .041(2) -.0026(14) .0057(15) .0011(14) C24 .0342(19) .0255(17) .043(2) -.0146(14) .0067(16) -.0078(15) C25 .0267(17) .0335(18) .041(2) -.0084(14) -.0055(15) -.0043(15) C26 .0264(17) .0211(15) .0322(17) -.0020(12) -.0052(13) -.0011(13) C3 .0132(13) .0197(14) .0261(15) -.0033(11) -.0021(11) -.0002(11) C4 .0234(15) .0166(14) .0246(15) -.0029(11) -.0009(12) .0005(11) C41 .0314(17) .0258(17) .0226(15) -.0007(13) -.0012(13) .0017(13) N41 .054(2) .0247(15) .0384(17) .0058(14) -.0017(15) .0058(13) C42 .0346(18) .0206(15) .0248(16) -.0008(13) -.0008(13) .0054(13) N42 .066(2) .0282(15) .0297(16) .0048(15) .0064(15) .0021(13) C01 .0163(14) .0241(15) .0337(17) -.0014(12) .0084(12) -.0012(13) C011 .0238(17) .0341(18) .040(2) -.0019(14) .0103(14) -.0101(15) C02 .0164(15) .0334(17) .0298(17) -.0026(12) .0056(12) .0037(13) C021 .033(2) .045(2) .0325(19) -.0036(16) .0083(15) .0059(16) C03 .0144(14) .0268(16) .0337(17) -.0042(12) .0060(12) .0019(13) C031 .0246(17) .0309(18) .045(2) -.0085(14) .0060(15) .0029(15) C04 .0122(14) .0340(17) .0313(17) .0012(12) .0025(12) .0007(14) C041 .0171(15) .045(2) .041(2) -.0010(14) -.0026(14) -.0012(16) C05 .0120(13) .0228(15) .0390(18) .0024(11) .0051(12) -.0027(13) C051 .0235(17) .0266(17) .052(2) .0070(13) .0076(15) .0062(15) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru P1 . . 2.4013(8) ? Ru C1 . . 2.210(3) ? Ru C2 . . 2.162(3) ? Ru C3 . . 1.973(3) ? Ru C01 . . 2.306(3) ? Ru C02 . . 2.313(3) ? Ru C03 . . 2.252(3) ? Ru C04 . . 2.230(3) ? Ru C05 . . 2.255(3) ? P1 C111 . . 1.854(3) ? P1 C121 . . 1.834(3) ? P1 C131 . . 1.833(3) ? C111 C112 . . 1.396(4) ? C111 C116 . . 1.410(4) ? C112 C113 . . 1.394(4) ? C112 H112 . . .954 ? C113 C114 . . 1.388(5) ? C113 H113 . . .959 ? C114 C115 . . 1.377(5) ? C114 H114 . . .961 ? C115 C116 . . 1.374(5) ? C115 H115 . . .966 ? C116 H116 . . .958 ? C121 C122 . . 1.392(4) ? C121 C126 . . 1.389(4) ? C122 C123 . . 1.395(5) ? C122 H122 . . .961 ? C123 C124 . . 1.383(5) ? C123 H123 . . .966 ? C124 C125 . . 1.372(5) ? C124 H124 . . .961 ? C125 C126 . . 1.396(4) ? C125 H125 . . .969 ? C126 H126 . . .964 ? C131 C132 . . 1.380(4) ? C131 C136 . . 1.392(4) ? C132 C133 . . 1.388(5) ? C132 H132 . . .961 ? C133 C134 . . 1.389(5) ? C133 H133 . . .965 ? C134 C135 . . 1.372(5) ? C134 H134 . . .964 ? C135 C136 . . 1.390(5) ? C135 H135 . . .957 ? C136 H136 . . .965 ? C1 C11 . . 1.443(4) ? C1 C12 . . 1.451(4) ? C1 C2 . . 1.484(4) ? C11 N11 . . 1.143(4) ? C12 N12 . . 1.149(4) ? C2 C21 . . 1.488(4) ? C2 C3 . . 1.425(4) ? C21 C22 . . 1.392(4) ? C21 C26 . . 1.398(4) ? C22 C23 . . 1.381(5) ? C22 H22 . . .964 ? C23 C24 . . 1.377(5) ? C23 H23 . . .967 ? C24 C25 . . 1.369(5) ? C24 H24 . . .970 ? C25 C26 . . 1.392(5) ? C25 H25 . . .965 ? C26 H26 . . .963 ? C3 C4 . . 1.357(4) ? C4 C41 . . 1.443(4) ? C4 C42 . . 1.433(4) ? C41 N41 . . 1.136(4) ? C42 N42 . . 1.145(4) ? C01 C011 . . 1.493(5) ? C01 C02 . . 1.423(4) ? C01 C05 . . 1.468(4) ? C011 H011a . . .953 ? C011 H011b . . .954 ? C011 H011c . . .955 ? C02 C021 . . 1.499(5) ? C02 C03 . . 1.425(4) ? C021 H021a . . .960 ? C021 H021b . . .958 ? C021 H021c . . .948 ? C03 C031 . . 1.501(5) ? C03 C04 . . 1.421(4) ? C031 H031a . . .950 ? C031 H031b . . .952 ? C031 H031c . . .959 ? C04 C041 . . 1.495(5) ? C04 C05 . . 1.429(4) ? C041 H041a . . .947 ? C041 H041b . . .955 ? C041 H041c . . .959 ? C05 C051 . . 1.480(5) ? C051 H051a . . .954 ? C051 H051b . . .953 ? C051 H051c . . .957 ? 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 . . . 90.36(8) ? P1 Ru C2 . . . 109.09(8) ? P1 Ru C3 . . . 89.37(8) ? P1 Ru C01 . . . 92.43(8) ? P1 Ru C02 . . . 117.09(8) ? P1 Ru C03 . . . 152.30(8) ? P1 Ru C04 . . . 137.40(8) ? P1 Ru C05 . . . 101.58(8) ? C1 Ru C2 . . . 39.66(10) ? C1 Ru C3 . . . 71.10(11) ? C1 Ru C01 . . . 135.94(11) ? C1 Ru C02 . . . 106.47(11) ? C1 Ru C03 . . . 104.07(11) ? C1 Ru C04 . . . 132.08(11) ? C1 Ru C05 . . . 166.05(11) ? C2 Ru C3 . . . 39.98(11) ? C2 Ru C01 . . . 156.98(11) ? C2 Ru C02 . . . 122.37(11) ? C2 Ru C03 . . . 96.76(11) ? C2 Ru C04 . . . 104.38(11) ? C2 Ru C05 . . . 138.48(11) ? C3 Ru C01 . . . 152.84(11) ? C3 Ru C02 . . . 153.54(11) ? C3 Ru C03 . . . 117.51(11) ? C3 Ru C04 . . . 100.19(11) ? C3 Ru C05 . . . 115.74(12) ? C01 Ru C02 . . . 35.89(11) ? C01 Ru C03 . . . 60.74(11) ? C01 Ru C04 . . . 61.33(11) ? C01 Ru C05 . . . 37.52(11) ? C02 Ru C03 . . . 36.34(11) ? C02 Ru C04 . . . 61.04(11) ? C02 Ru C05 . . . 61.69(11) ? C03 Ru C04 . . . 36.97(11) ? C03 Ru C05 . . . 62.09(11) ? C04 Ru C05 . . . 37.16(11) ? Ru P1 C111 . . . 121.99(9) ? Ru P1 C121 . . . 115.28(10) ? Ru P1 C131 . . . 111.41(10) ? C111 P1 C121 . . . 99.64(13) ? C111 P1 C131 . . . 104.68(13) ? C121 P1 C131 . . . 101.26(13) ? P1 C111 C112 . . . 122.6(2) ? P1 C111 C116 . . . 119.5(2) ? C112 C111 C116 . . . 117.9(3) ? C111 C112 C113 . . . 120.6(3) ? C111 C112 H112 . . . 119.5 ? C113 C112 H112 . . . 120.0 ? C112 C113 C114 . . . 120.1(3) ? C112 C113 H113 . . . 119.9 ? C114 C113 H113 . . . 120.0 ? C113 C114 C115 . . . 119.8(3) ? C113 C114 H114 . . . 119.9 ? C115 C114 H114 . . . 120.2 ? C114 C115 C116 . . . 120.5(3) ? C114 C115 H115 . . . 119.7 ? C116 C115 H115 . . . 119.8 ? C111 C116 C115 . . . 121.0(3) ? C111 C116 H116 . . . 118.8 ? C115 C116 H116 . . . 120.1 ? P1 C121 C122 . . . 117.9(2) ? P1 C121 C126 . . . 122.2(2) ? C122 C121 C126 . . . 119.9(3) ? C121 C122 C123 . . . 119.7(3) ? C121 C122 H122 . . . 120.2 ? C123 C122 H122 . . . 120.1 ? C122 C123 C124 . . . 120.2(3) ? C122 C123 H123 . . . 119.5 ? C124 C123 H123 . . . 120.3 ? C123 C124 C125 . . . 120.1(3) ? C123 C124 H124 . . . 119.7 ? C125 C124 H124 . . . 120.2 ? C124 C125 C126 . . . 120.6(3) ? C124 C125 H125 . . . 119.9 ? C126 C125 H125 . . . 119.6 ? C121 C126 C125 . . . 119.6(3) ? C121 C126 H126 . . . 120.2 ? C125 C126 H126 . . . 120.2 ? P1 C131 C132 . . . 119.1(2) ? P1 C131 C136 . . . 121.7(2) ? C132 C131 C136 . . . 119.1(3) ? C131 C132 C133 . . . 120.8(3) ? C131 C132 H132 . . . 119.5 ? C133 C132 H132 . . . 119.7 ? C132 C133 C134 . . . 119.8(3) ? C132 C133 H133 . . . 119.9 ? C134 C133 H133 . . . 120.3 ? C133 C134 C135 . . . 119.7(3) ? C133 C134 H134 . . . 120.1 ? C135 C134 H134 . . . 120.1 ? C134 C135 C136 . . . 120.6(3) ? C134 C135 H135 . . . 120.1 ? C136 C135 H135 . . . 119.3 ? C131 C136 C135 . . . 120.0(3) ? C131 C136 H136 . . . 120.4 ? C135 C136 H136 . . . 119.6 ? Ru C1 C11 . . . 122.9(2) ? Ru C1 C12 . . . 110.4(2) ? Ru C1 C2 . . . 68.44(15) ? C11 C1 C12 . . . 110.3(2) ? C11 C1 C2 . . . 121.2(3) ? C12 C1 C2 . . . 117.9(3) ? C1 C11 N11 . . . 176.1(3) ? C1 C12 N12 . . . 177.7(3) ? Ru C2 C1 . . . 71.90(16) ? Ru C2 C21 . . . 132.3(2) ? Ru C2 C3 . . . 62.85(16) ? C1 C2 C21 . . . 123.1(2) ? C1 C2 C3 . . . 114.0(2) ? C21 C2 C3 . . . 122.8(3) ? C2 C21 C22 . . . 120.6(3) ? C2 C21 C26 . . . 120.7(3) ? C22 C21 C26 . . . 118.5(3) ? C21 C22 C23 . . . 120.3(3) ? C21 C22 H22 . . . 119.6 ? C23 C22 H22 . . . 120.1 ? C22 C23 C24 . . . 121.0(3) ? C22 C23 H23 . . . 119.1 ? C24 C23 H23 . . . 119.9 ? C23 C24 C25 . . . 119.3(3) ? C23 C24 H24 . . . 120.1 ? C25 C24 H24 . . . 120.6 ? C24 C25 C26 . . . 120.8(3) ? C24 C25 H25 . . . 119.8 ? C26 C25 H25 . . . 119.3 ? C21 C26 C25 . . . 119.9(3) ? C21 C26 H26 . . . 119.9 ? C25 C26 H26 . . . 120.1 ? Ru C3 C2 . . . 77.17(18) ? Ru C3 C4 . . . 145.7(2) ? C2 C3 C4 . . . 134.9(3) ? C3 C4 C41 . . . 119.1(3) ? C3 C4 C42 . . . 121.8(3) ? C41 C4 C42 . . . 119.0(3) ? C4 C41 N41 . . . 177.9(4) ? C4 C42 N42 . . . 177.9(3) ? Ru C01 C011 . . . 134.5(2) ? Ru C01 C02 . . . 72.31(18) ? Ru C01 C05 . . . 69.37(17) ? C011 C01 C02 . . . 123.9(3) ? C011 C01 C05 . . . 126.5(3) ? C02 C01 C05 . . . 108.2(3) ? C01 C011 H011a . . . 109.8 ? C01 C011 H011b . . . 109.7 ? C01 C011 H011c . . . 110.4 ? H011a C011 H011b . . . 108.8 ? H011a C011 H011c . . . 108.9 ? H011b C011 H011c . . . 109.3 ? Ru C02 C01 . . . 71.79(18) ? Ru C02 C021 . . . 131.6(2) ? Ru C02 C03 . . . 69.52(18) ? C01 C02 C021 . . . 125.5(3) ? C01 C02 C03 . . . 108.1(3) ? C021 C02 C03 . . . 125.8(3) ? C02 C021 H021a . . . 110.9 ? C02 C021 H021b . . . 111.3 ? C02 C021 H021c . . . 110.6 ? H021a C021 H021b . . . 107.9 ? H021a C021 H021c . . . 107.3 ? H021b C021 H021c . . . 108.7 ? Ru C03 C02 . . . 74.14(18) ? Ru C03 C031 . . . 130.3(2) ? Ru C03 C04 . . . 70.67(17) ? C02 C03 C031 . . . 125.0(3) ? C02 C03 C04 . . . 108.4(3) ? C031 C03 C04 . . . 125.6(3) ? C03 C031 H031a . . . 110.6 ? C03 C031 H031b . . . 110.5 ? C03 C031 H031c . . . 109.6 ? H031a C031 H031b . . . 109.3 ? H031a C031 H031c . . . 108.6 ? H031b C031 H031c . . . 108.2 ? Ru C04 C03 . . . 72.35(17) ? Ru C04 C041 . . . 129.3(2) ? Ru C04 C05 . . . 72.37(16) ? C03 C04 C041 . . . 128.4(3) ? C03 C04 C05 . . . 109.3(3) ? C041 C04 C05 . . . 121.6(3) ? C04 C041 H041a . . . 110.1 ? C04 C041 H041b . . . 109.6 ? C04 C041 H041c . . . 109.9 ? H041a C041 H041b . . . 109.3 ? H041a C041 H041c . . . 109.0 ? H041b C041 H041c . . . 108.9 ? Ru C05 C01 . . . 73.11(17) ? Ru C05 C04 . . . 70.47(17) ? Ru C05 C051 . . . 135.5(2) ? C01 C05 C04 . . . 106.0(3) ? C01 C05 C051 . . . 127.0(3) ? C04 C05 C051 . . . 124.3(3) ? C05 C051 H051a . . . 110.5 ? C05 C051 H051b . . . 110.9 ? C05 C051 H051c . . . 110.2 ? H051a C051 H051b . . . 108.9 ? H051a C051 H051c . . . 107.8 ? H051b C051 H051c . . . 108.5 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _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 1496 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 13 _reflns_limit_k_min 0 _reflns_limit_k_max 28 _reflns_limit_l_min -24 _reflns_limit_l_max 23 _reflns_number_observed ? _reflns_d_resolution_high .729 _reflns_d_resolution_low 10.403 _diffrn_reflns_av_sigmaI/netI .058 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .058 _refine_ls_wR_factor_all .055 _refine_ls_goodness_of_fit_all 1.335 _refine_ls_shift/su_mean .001 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_global2 _audit_creation_method Xtal3.6 _audit_creation_date 00-02-20 _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_Cambridge 186 _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 35 Stirling Hwy, Crawley, Western Australia 6009, 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_address 'Skelton, Brian W.' ; Department of Chemistry, University of Western Australia, Crawley, WA 6009, Australia. ; 'Bruce, M.I.' ? 'White, A.H.' ? 'Zaitseva, Natasha N.' ? _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. Program for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_br726 _database_code_CSD 165411 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C43 H39 N4 O1 P1 Ru1' _chemical_formula_moiety ? _chemical_formula_weight 759.86 _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 10.4040(10) _cell_length_b 11.3590(10) _cell_length_c 15.436(2) _cell_angle_alpha 87.481(2) _cell_angle_beta 84.698(2) _cell_angle_gamma 89.838(2) _cell_volume 1814.7(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.391 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7047 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 26.4 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu .516 _exptl_crystal_description prism _exptl_crystal_size_max .22 _exptl_crystal_size_mid .19 _exptl_crystal_size_min .1 _exptl_crystal_size_rad ? _exptl_crystal_colour dark _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .737 _exptl_absorpt_correction_T_max .896 _diffrn_reflns_number 18058 _reflns_number_total 8902 _reflns_Friedel_coverage 0 _reflns_number_gt 7503 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.32 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .024 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .033 _refine_ls_wR_factor_ref .037 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_number_reflns 7503 _refine_ls_number_parameters 607 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .027 _refine_diff_density_min -.762 _refine_diff_density_max 1.783 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 86 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 78 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 8 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 2 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 2 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 2 -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 Ru .095016(16) .839282(14) .279288(11) .01589(9) Uani ? ? 1.00000 ? ? P1 .29496(5) .79746(5) .33423(3) .0167(3) Uani ? ? 1.00000 ? ? C111 .4040(2) .69078(19) .28181(14) .0199(11) Uani ? ? 1.00000 ? ? C112 .3523(2) .5917(2) .24856(15) .0252(13) Uani ? ? 1.00000 ? ? C113 .4309(3) .5004(2) .21783(17) .0322(15) Uani ? ? 1.00000 ? ? C114 .5634(3) .5088(2) .21949(16) .0299(14) Uani ? ? 1.00000 ? ? C115 .6165(2) .6073(2) .25139(17) .0308(14) Uani ? ? 1.00000 ? ? C116 .5385(2) .6977(2) .28294(16) .0262(13) Uani ? ? 1.00000 ? ? C121 .2787(2) .74015(19) .44758(14) .0200(11) Uani ? ? 1.00000 ? ? C122 .3466(2) .6416(2) .47522(16) .0280(14) Uani ? ? 1.00000 ? ? C123 .3256(3) .5962(2) .56053(17) .0336(15) Uani ? ? 1.00000 ? ? C124 .2371(3) .6482(2) .61917(16) .0301(14) Uani ? ? 1.00000 ? ? C125 .1694(2) .7464(2) .59271(16) .0272(13) Uani ? ? 1.00000 ? ? C126 .1893(2) .7923(2) .50772(15) .0239(13) Uani ? ? 1.00000 ? ? C131 .3920(2) .93151(18) .33422(14) .0196(11) Uani ? ? 1.00000 ? ? C132 .4545(2) .9748(2) .25507(15) .0220(12) Uani ? ? 1.00000 ? ? C133 .5134(2) 1.0846(2) .24887(17) .0269(13) Uani ? ? 1.00000 ? ? C134 .5103(2) 1.1529(2) .32123(19) .0320(15) Uani ? ? 1.00000 ? ? C135 .4513(3) 1.1100(2) .3998(2) .0341(16) Uani ? ? 1.00000 ? ? C136 .3923(2) 1.0000(2) .40702(17) .0275(14) Uani ? ? 1.00000 ? ? C1 .1654(2) 1.11685(18) .23616(14) .0185(11) Uani ? ? 1.00000 ? ? C11 .1206(2) 1.01883(18) .29272(14) .0183(11) Uani ? ? 1.00000 ? ? N11 .08500(18) .98812(16) .36725(12) .0219(10) Uani ? ? 1.00000 ? ? C12 .1641(2) 1.2295(2) .27660(15) .0222(12) Uani ? ? 1.00000 ? ? N12 .1604(2) 1.31562(17) .31228(14) .0337(13) Uani ? ? 1.00000 ? ? C2 .2163(2) 1.10323(18) .15222(14) .0188(11) Uani ? ? 1.00000 ? ? C21 .2621(2) 1.20841(18) .09705(14) .0197(11) Uani ? ? 1.00000 ? ? C22 .1780(2) 1.3030(2) .08573(15) .0232(12) Uani ? ? 1.00000 ? ? C23 .2192(3) 1.4020(2) .03519(16) .0290(14) Uani ? ? 1.00000 ? ? C24 .3443(3) 1.4087(2) -.00286(16) .0333(15) Uani ? ? 1.00000 ? ? C25 .4282(3) 1.3158(2) .00711(17) .0316(15) Uani ? ? 1.00000 ? ? C26 .3881(2) 1.2155(2) .05661(16) .0259(13) Uani ? ? 1.00000 ? ? C3 .2277(2) .98703(18) .11613(14) .0186(11) Uani ? ? 1.00000 ? ? C31 .2811(2) .98281(19) .02629(15) .0236(13) Uani ? ? 1.00000 ? ? N31 .3236(2) .97418(18) -.04428(14) .0358(13) Uani ? ? 1.00000 ? ? C4 .1893(2) .88105(18) .15983(14) .0179(11) Uani ? ? 1.00000 ? ? C41 .2111(2) .7820(2) .10617(15) .0235(12) Uani ? ? 1.00000 ? ? N41 .2297(2) .70344(18) .06130(13) .0328(13) Uani ? ? 1.00000 ? ? C01 -.0233(2) .68011(18) .33982(15) .0210(12) Uani ? ? 1.00000 ? ? C011 .0149(3) .5830(2) .40131(18) .0291(14) Uani ? ? 1.00000 ? ? C02 -.0890(2) .7847(2) .36412(15) .0237(12) Uani ? ? 1.00000 ? ? C021 -.1337(3) .8200(3) .4545(2) .0375(17) Uani ? ? 1.00000 ? ? C03 -.1206(2) .8477(2) .28535(16) .0244(13) Uani ? ? 1.00000 ? ? C031 -.1972(3) .9590(2) .2833(3) .0409(18) Uani ? ? 1.00000 ? ? C04 -.0775(2) .77928(19) .21368(15) .0230(12) Uani ? ? 1.00000 ? ? C041 -.1053(3) .8036(3) .1212(2) .0360(17) Uani ? ? 1.00000 ? ? C05 -.0144(2) .67534(18) .24668(15) .0209(12) Uani ? ? 1.00000 ? ? C051 .0163(3) .5667(2) .19679(19) .0282(14) Uani ? ? 1.00000 ? ? O0 -.1715(2) 1.35242(18) .11339(15) .0522(15) Uani ? ? 1.00000 ? ? C0 -.1691(4) 1.2400(3) .1539(2) .049(2) Uani ? ? 1.00000 ? ? H112 .265(3) .584(2) .2479(18) .038(8) Uiso ? ? 1.00000 ? ? H113 .396(3) .432(3) .193(2) .047(9) Uiso ? ? 1.00000 ? ? H114 .613(3) .448(2) .1991(18) .038(8) Uiso ? ? 1.00000 ? ? H115 .707(3) .613(2) .2522(18) .041(8) Uiso ? ? 1.00000 ? ? H116 .571(2) .764(2) .3058(15) .019(6) Uiso ? ? 1.00000 ? ? H122 .407(3) .609(2) .4357(17) .029(7) Uiso ? ? 1.00000 ? ? H123 .373(3) .525(3) .577(2) .052(9) Uiso ? ? 1.00000 ? ? H124 .225(2) .615(2) .6765(17) .029(7) Uiso ? ? 1.00000 ? ? H125 .105(3) .780(2) .6324(17) .031(7) Uiso ? ? 1.00000 ? ? H126 .146(3) .856(2) .4905(16) .029(7) Uiso ? ? 1.00000 ? ? H132 .456(2) .928(2) .2056(16) .022(6) Uiso ? ? 1.00000 ? ? H133 .554(2) 1.114(2) .1949(17) .027(7) Uiso ? ? 1.00000 ? ? H134 .552(3) 1.231(3) .3185(18) .044(8) Uiso ? ? 1.00000 ? ? H135 .453(3) 1.152(3) .449(2) .049(9) Uiso ? ? 1.00000 ? ? H136 .355(2) .968(2) .4609(17) .027(7) Uiso ? ? 1.00000 ? ? H22 .094(3) 1.302(2) .1126(16) .026(7) Uiso ? ? 1.00000 ? ? H23 .161(3) 1.465(3) .0279(19) .045(8) Uiso ? ? 1.00000 ? ? H24 .376(3) 1.480(3) -.0354(18) .044(8) Uiso ? ? 1.00000 ? ? H25 .511(3) 1.317(3) -.018(2) .047(9) Uiso ? ? 1.00000 ? ? H26 .442(2) 1.151(2) .0614(16) .026(7) Uiso ? ? 1.00000 ? ? H011a .083(3) .540(3) .375(2) .057(10) Uiso ? ? 1.00000 ? ? H011b -.053(3) .525(3) .409(2) .051(9) Uiso ? ? 1.00000 ? ? H011c .033(3) .615(3) .458(2) .056(10) Uiso ? ? 1.00000 ? ? H021a -.115(3) .901(3) .465(2) .058(10) Uiso ? ? 1.00000 ? ? H021b -.093(3) .773(3) .497(2) .060(11) Uiso ? ? 1.00000 ? ? H021c -.224(3) .810(3) .461(2) .058(10) Uiso ? ? 1.00000 ? ? H031a -.164(3) 1.018(3) .318(2) .058(10) Uiso ? ? 1.00000 ? ? H031b -.279(4) .945(3) .308(2) .072(12) Uiso ? ? 1.00000 ? ? H031c -.204(3) .993(3) .225(3) .071(12) Uiso ? ? 1.00000 ? ? H041a -.047(3) .767(3) .081(2) .043(9) Uiso ? ? 1.00000 ? ? H041b -.106(3) .882(3) .105(2) .052(9) Uiso ? ? 1.00000 ? ? H041c -.186(3) .771(3) .1129(19) .044(8) Uiso ? ? 1.00000 ? ? H051a .056(3) .508(3) .230(2) .050(9) Uiso ? ? 1.00000 ? ? H051b .070(3) .577(3) .149(2) .046(9) Uiso ? ? 1.00000 ? ? H051c -.059(3) .537(2) .1782(18) .040(8) Uiso ? ? 1.00000 ? ? H0 -.195(4) 1.334(3) .053(2) .072(11) Uiso ? ? 1.00000 ? ? H0a -.252(6) 1.220(5) .167(4) .14(2) Uiso ? ? 1.00000 ? ? H0b -.126(4) 1.179(4) .112(3) .099(15) Uiso ? ? 1.00000 ? ? H0c -.118(4) 1.243(4) .200(3) .102(16) 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 .01390(9) .01417(8) .01936(9) -.00153(6) -.00151(6) .00231(6) P1 .0148(3) .0172(3) .0178(3) -.0007(2) -.0010(2) .0005(2) C111 .0187(11) .0221(10) .0181(11) .0025(8) .0002(8) .0030(8) C112 .0218(12) .0275(12) .0266(12) .0028(9) -.0019(10) -.0038(9) C113 .0382(15) .0288(13) .0304(14) .0075(11) -.0058(11) -.0059(11) C114 .0332(14) .0320(13) .0228(12) .0138(11) .0047(10) .0019(10) C115 .0196(12) .0329(13) .0375(15) .0064(10) .0055(10) .0089(11) C116 .0200(11) .0237(11) .0341(13) -.0004(9) .0001(10) .0037(10) C121 .0188(11) .0218(10) .0195(11) -.0035(8) -.0028(8) .0022(8) C122 .0278(13) .0287(12) .0268(13) .0041(10) -.0011(10) .0035(10) C123 .0399(15) .0301(13) .0308(14) .0040(11) -.0076(11) .0090(11) C124 .0368(14) .0317(13) .0216(12) -.0084(11) -.0050(10) .0056(10) C125 .0272(13) .0325(13) .0213(12) -.0047(10) .0012(10) -.0001(10) C126 .0236(12) .0238(11) .0240(12) -.0008(9) -.0023(9) .0010(9) C131 .0142(10) .0200(10) .0248(11) .0003(8) -.0038(8) .0010(8) C132 .0158(11) .0251(11) .0255(12) -.0011(8) -.0046(9) .0015(9) C133 .0160(11) .0290(12) .0348(14) -.0023(9) -.0032(10) .0093(10) C134 .0218(12) .0250(12) .0494(16) -.0066(10) -.0047(11) -.0002(11) C135 .0311(14) .0302(13) .0417(16) -.0052(11) -.0017(12) -.0125(12) C136 .0256(12) .0289(12) .0278(13) -.0035(10) -.0001(10) -.0047(10) C1 .0160(10) .0163(10) .0227(11) -.0007(8) -.0001(8) .0019(8) C11 .0143(10) .0172(10) .0231(11) .0011(8) -.0013(8) .0000(8) N11 .0242(10) .0199(9) .0213(10) -.0017(7) .0007(8) -.0023(7) C12 .0214(11) .0218(11) .0222(11) -.0001(8) .0022(9) .0048(9) N12 .0459(14) .0222(10) .0318(12) -.0009(9) .0040(10) -.0018(9) C2 .0164(10) .0168(10) .0228(11) .0002(8) -.0020(9) .0036(8) C21 .0230(11) .0166(10) .0192(11) -.0033(8) .0004(9) -.0002(8) C22 .0259(12) .0205(11) .0224(11) .0001(9) .0018(10) .0001(9) C23 .0433(15) .0192(11) .0235(12) .0017(10) .0009(11) .0006(9) C24 .0512(17) .0235(12) .0232(12) -.0129(11) .0067(11) .0014(10) C25 .0307(14) .0331(13) .0288(13) -.0125(11) .0097(11) -.0017(10) C26 .0242(12) .0249(12) .0277(13) -.0013(9) .0025(10) -.0017(10) C3 .0188(10) .0186(10) .0182(10) .0018(8) -.0016(8) .0002(8) C31 .0267(12) .0172(10) .0263(12) .0004(9) -.0010(10) .0021(9) N31 .0490(14) .0284(11) .0280(12) .0031(10) .0059(10) .0014(9) C4 .0175(10) .0168(10) .0201(11) .0000(8) -.0052(8) -.0028(8) C41 .0245(12) .0201(11) .0252(12) -.0012(9) .0004(9) .0011(9) N41 .0465(13) .0233(10) .0274(11) -.0020(9) .0042(10) -.0027(9) C01 .0173(11) .0177(10) .0272(12) -.0063(8) .0009(9) .0030(9) C011 .0331(14) .0218(12) .0319(14) -.0066(10) -.0053(11) .0088(10) C02 .0172(11) .0219(11) .0312(13) -.0070(8) .0030(9) -.0024(9) C021 .0309(15) .0427(16) .0367(16) -.0080(13) .0130(12) -.0089(13) C03 .0112(10) .0193(10) .0429(14) -.0028(8) -.0027(9) -.0013(10) C031 .0233(14) .0256(13) .075(2) .0034(11) -.0086(15) -.0037(14) C04 .0189(11) .0197(10) .0311(13) -.0050(8) -.0081(9) .0037(9) C041 .0366(16) .0365(15) .0369(16) -.0069(12) -.0177(13) .0056(12) C05 .0172(10) .0180(10) .0273(12) -.0034(8) -.0011(9) .0007(9) C051 .0288(14) .0219(12) .0337(14) -.0047(10) .0004(12) -.0063(10) O0 .0697(16) .0407(12) .0479(13) -.0006(11) -.0132(12) -.0063(10) C0 .048(2) .052(2) .047(2) -.0133(16) -.0037(16) .0037(15) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru P1 . . 2.3574(6) ? Ru C11 . . 2.079(2) ? Ru N11 . . 2.2108(19) ? Ru C4 . . 2.044(2) ? Ru C01 . . 2.304(2) ? Ru C02 . . 2.288(2) ? Ru C03 . . 2.239(2) ? Ru C04 . . 2.262(2) ? Ru C05 . . 2.284(2) ? P1 C111 . . 1.822(2) ? P1 C121 . . 1.833(2) ? P1 C131 . . 1.829(2) ? C111 C112 . . 1.388(3) ? C111 C116 . . 1.404(3) ? C112 C113 . . 1.391(4) ? C112 H112 . . .92(3) ? C113 C114 . . 1.385(4) ? C113 H113 . . .97(3) ? C114 C115 . . 1.380(4) ? C114 H114 . . .91(3) ? C115 C116 . . 1.384(3) ? C115 H115 . . .94(3) ? C116 H116 . . .93(2) ? C121 C122 . . 1.394(3) ? C121 C126 . . 1.401(3) ? C122 C123 . . 1.391(4) ? C122 H122 . . .92(3) ? C123 C124 . . 1.380(4) ? C123 H123 . . .98(3) ? C124 C125 . . 1.385(4) ? C124 H124 . . .94(3) ? C125 C126 . . 1.388(3) ? C125 H125 . . .95(3) ? C126 H126 . . .89(3) ? C131 C132 . . 1.400(3) ? C131 C136 . . 1.395(3) ? C132 C133 . . 1.387(3) ? C132 H132 . . .95(3) ? C133 C134 . . 1.385(4) ? C133 H133 . . .94(2) ? C134 C135 . . 1.377(4) ? C134 H134 . . .98(3) ? C135 C136 . . 1.389(4) ? C135 H135 . . .92(3) ? C136 H136 . . .94(2) ? C1 C11 . . 1.436(3) ? C1 C12 . . 1.448(3) ? C1 C2 . . 1.369(3) ? C11 N11 . . 1.212(3) ? C12 N12 . . 1.142(3) ? C2 C21 . . 1.489(3) ? C2 C3 . . 1.455(3) ? C21 C22 . . 1.398(3) ? C21 C26 . . 1.400(3) ? C22 C23 . . 1.387(3) ? C22 H22 . . .93(3) ? C23 C24 . . 1.378(4) ? C23 H23 . . .95(3) ? C24 C25 . . 1.381(4) ? C24 H24 . . .97(3) ? C25 C26 . . 1.386(3) ? C25 H25 . . .92(3) ? C26 H26 . . .92(3) ? C3 C31 . . 1.448(3) ? C3 C4 . . 1.395(3) ? C31 N31 . . 1.145(3) ? C4 C41 . . 1.431(3) ? C41 N41 . . 1.158(3) ? C01 C011 . . 1.500(3) ? C01 C02 . . 1.416(3) ? C01 C05 . . 1.435(3) ? C011 H011a . . .93(3) ? C011 H011b . . .96(3) ? C011 H011c . . 1.00(3) ? C02 C021 . . 1.500(4) ? C02 C03 . . 1.447(3) ? C021 H021a . . .96(4) ? C021 H021b . . .95(3) ? C021 H021c . . .94(4) ? C03 C031 . . 1.493(4) ? C03 C04 . . 1.418(3) ? C031 H031a . . .96(4) ? C031 H031b . . .91(4) ? C031 H031c . . .97(4) ? C04 C041 . . 1.496(4) ? C04 C05 . . 1.445(3) ? C041 H041a . . .94(3) ? C041 H041b . . .91(3) ? C041 H041c . . .94(3) ? C05 C051 . . 1.502(3) ? C051 H051a . . .94(3) ? C051 H051b . . .89(3) ? C051 H051c . . .93(3) ? O0 C0 . . 1.398(4) ? O0 H0 . . 1.01(4) ? C0 H0a . . .90(6) ? C0 H0b . . 1.04(4) ? C0 H0c . . .92(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published P1 Ru C11 . . . 91.12(6) ? P1 Ru N11 . . . 85.27(5) ? P1 Ru C4 . . . 89.63(6) ? P1 Ru C01 . . . 99.78(6) ? P1 Ru C02 . . . 117.94(6) ? P1 Ru C03 . . . 155.07(7) ? P1 Ru C04 . . . 149.84(6) ? P1 Ru C05 . . . 113.71(6) ? C11 Ru N11 . . . 32.64(7) ? C11 Ru C4 . . . 81.01(8) ? C11 Ru C01 . . . 141.76(8) ? C11 Ru C02 . . . 107.19(8) ? C11 Ru C03 . . . 95.25(8) ? C11 Ru C04 . . . 118.51(8) ? C11 Ru C05 . . . 155.13(8) ? N11 Ru C4 . . . 113.02(7) ? N11 Ru C01 . . . 111.50(7) ? N11 Ru C02 . . . 81.73(7) ? N11 Ru C03 . . . 87.19(8) ? N11 Ru C04 . . . 122.41(8) ? N11 Ru C05 . . . 142.47(7) ? C4 Ru C01 . . . 135.07(8) ? C4 Ru C02 . . . 150.43(9) ? C4 Ru C03 . . . 115.16(9) ? C4 Ru C04 . . . 89.66(8) ? C4 Ru C05 . . . 99.74(8) ? C01 Ru C02 . . . 35.92(7) ? C01 Ru C03 . . . 61.26(8) ? C01 Ru C04 . . . 61.08(8) ? C01 Ru C05 . . . 36.46(8) ? C02 Ru C03 . . . 37.27(9) ? C02 Ru C04 . . . 61.24(8) ? C02 Ru C05 . . . 60.86(8) ? C03 Ru C04 . . . 36.73(8) ? C03 Ru C05 . . . 61.69(8) ? C04 Ru C05 . . . 37.07(8) ? Ru P1 C111 . . . 119.97(8) ? Ru P1 C121 . . . 113.17(7) ? Ru P1 C131 . . . 110.64(7) ? C111 P1 C121 . . . 102.00(10) ? C111 P1 C131 . . . 104.39(10) ? C121 P1 C131 . . . 105.30(10) ? P1 C111 C112 . . . 118.89(17) ? P1 C111 C116 . . . 122.32(17) ? C112 C111 C116 . . . 118.3(2) ? C111 C112 C113 . . . 121.3(2) ? C111 C112 H112 . . . 120.4(17) ? C113 C112 H112 . . . 118.3(17) ? C112 C113 C114 . . . 119.6(2) ? C112 C113 H113 . . . 121.7(18) ? C114 C113 H113 . . . 118.7(18) ? C113 C114 C115 . . . 119.9(2) ? C113 C114 H114 . . . 118.1(19) ? C115 C114 H114 . . . 122.0(19) ? C114 C115 C116 . . . 120.6(2) ? C114 C115 H115 . . . 119.8(17) ? C116 C115 H115 . . . 119.5(17) ? C111 C116 C115 . . . 120.3(2) ? C111 C116 H116 . . . 117.1(15) ? C115 C116 H116 . . . 122.7(15) ? P1 C121 C122 . . . 122.27(17) ? P1 C121 C126 . . . 119.17(16) ? C122 C121 C126 . . . 118.4(2) ? C121 C122 C123 . . . 120.6(2) ? C121 C122 H122 . . . 117.8(16) ? C123 C122 H122 . . . 121.6(16) ? C122 C123 C124 . . . 120.5(2) ? C122 C123 H123 . . . 118.0(17) ? C124 C123 H123 . . . 121.5(17) ? C123 C124 C125 . . . 119.6(2) ? C123 C124 H124 . . . 118.3(16) ? C125 C124 H124 . . . 122.1(16) ? C124 C125 C126 . . . 120.5(2) ? C124 C125 H125 . . . 119.5(16) ? C126 C125 H125 . . . 120.0(16) ? C121 C126 C125 . . . 120.5(2) ? C121 C126 H126 . . . 118.9(16) ? C125 C126 H126 . . . 120.6(16) ? P1 C131 C132 . . . 118.31(17) ? P1 C131 C136 . . . 122.47(16) ? C132 C131 C136 . . . 118.7(2) ? C131 C132 C133 . . . 120.6(2) ? C131 C132 H132 . . . 118.8(14) ? C133 C132 H132 . . . 120.6(14) ? C132 C133 C134 . . . 120.1(2) ? C132 C133 H133 . . . 119.9(16) ? C134 C133 H133 . . . 120.0(16) ? C133 C134 C135 . . . 119.7(2) ? C133 C134 H134 . . . 121.5(17) ? C135 C134 H134 . . . 118.7(17) ? C134 C135 C136 . . . 120.8(3) ? C134 C135 H135 . . . 120.8(19) ? C136 C135 H135 . . . 118.3(19) ? C131 C136 C135 . . . 120.1(2) ? C131 C136 H136 . . . 118.2(16) ? C135 C136 H136 . . . 121.6(16) ? C11 C1 C12 . . . 115.18(19) ? C11 C1 C2 . . . 122.3(2) ? C12 C1 C2 . . . 122.23(19) ? Ru C11 C1 . . . 135.70(16) ? Ru C11 N11 . . . 79.66(13) ? C1 C11 N11 . . . 144.6(2) ? Ru N11 C11 . . . 67.71(13) ? C1 C12 N12 . . . 176.6(2) ? C1 C2 C21 . . . 119.75(19) ? C1 C2 C3 . . . 120.95(18) ? C21 C2 C3 . . . 119.30(18) ? C2 C21 C22 . . . 119.5(2) ? C2 C21 C26 . . . 121.6(2) ? C22 C21 C26 . . . 119.0(2) ? C21 C22 C23 . . . 120.3(2) ? C21 C22 H22 . . . 121.3(15) ? C23 C22 H22 . . . 118.4(15) ? C22 C23 C24 . . . 120.1(2) ? C22 C23 H23 . . . 119.1(17) ? C24 C23 H23 . . . 120.8(17) ? C23 C24 C25 . . . 120.3(2) ? C23 C24 H24 . . . 121.0(17) ? C25 C24 H24 . . . 118.6(17) ? C24 C25 C26 . . . 120.3(2) ? C24 C25 H25 . . . 122.4(19) ? C26 C25 H25 . . . 117.3(19) ? C21 C26 C25 . . . 120.0(2) ? C21 C26 H26 . . . 118.9(15) ? C25 C26 H26 . . . 121.1(15) ? C2 C3 C31 . . . 116.42(18) ? C2 C3 C4 . . . 125.71(19) ? C31 C3 C4 . . . 117.86(19) ? C3 C31 N31 . . . 177.0(2) ? Ru C4 C3 . . . 133.70(16) ? Ru C4 C41 . . . 113.64(14) ? C3 C4 C41 . . . 112.40(18) ? C4 C41 N41 . . . 178.6(2) ? Ru C01 C011 . . . 129.49(17) ? Ru C01 C02 . . . 71.42(12) ? Ru C01 C05 . . . 71.01(12) ? C011 C01 C02 . . . 125.6(2) ? C011 C01 C05 . . . 125.3(2) ? C02 C01 C05 . . . 108.60(19) ? C01 C011 H011a . . . 110(2) ? C01 C011 H011b . . . 109(2) ? C01 C011 H011c . . . 110.4(18) ? H011a C011 H011b . . . 101(3) ? H011a C011 H011c . . . 113(3) ? H011b C011 H011c . . . 112(3) ? Ru C02 C01 . . . 72.66(12) ? Ru C02 C021 . . . 128.76(18) ? Ru C02 C03 . . . 69.51(12) ? C01 C02 C021 . . . 127.4(2) ? C01 C02 C03 . . . 107.9(2) ? C021 C02 C03 . . . 124.3(2) ? C02 C021 H021a . . . 113.7(19) ? C02 C021 H021b . . . 111(2) ? C02 C021 H021c . . . 107(2) ? H021a C021 H021b . . . 107(3) ? H021a C021 H021c . . . 108(3) ? H021b C021 H021c . . . 111(3) ? Ru C03 C02 . . . 73.21(12) ? Ru C03 C031 . . . 124.68(17) ? Ru C03 C04 . . . 72.51(13) ? C02 C03 C031 . . . 124.5(2) ? C02 C03 C04 . . . 107.95(19) ? C031 C03 C04 . . . 127.3(3) ? C03 C031 H031a . . . 112(2) ? C03 C031 H031b . . . 110(2) ? C03 C031 H031c . . . 114(2) ? H031a C031 H031b . . . 105(3) ? H031a C031 H031c . . . 109(3) ? H031b C031 H031c . . . 107(3) ? Ru C04 C03 . . . 70.76(13) ? Ru C04 C041 . . . 127.71(17) ? Ru C04 C05 . . . 72.31(13) ? C03 C04 C041 . . . 125.8(2) ? C03 C04 C05 . . . 108.2(2) ? C041 C04 C05 . . . 125.7(2) ? C04 C041 H041a . . . 113(2) ? C04 C041 H041b . . . 114(2) ? C04 C041 H041c . . . 109.1(18) ? H041a C041 H041b . . . 107(3) ? H041a C041 H041c . . . 105(3) ? H041b C041 H041c . . . 108(3) ? Ru C05 C01 . . . 72.53(12) ? Ru C05 C04 . . . 70.62(12) ? Ru C05 C051 . . . 136.32(16) ? C01 C05 C04 . . . 107.31(19) ? C01 C05 C051 . . . 124.9(2) ? C04 C05 C051 . . . 125.2(2) ? C05 C051 H051a . . . 112(2) ? C05 C051 H051b . . . 116(2) ? C05 C051 H051c . . . 109.2(18) ? H051a C051 H051b . . . 104(3) ? H051a C051 H051c . . . 110(3) ? H051b C051 H051c . . . 105(3) ? C0 O0 H0 . . . 102(2) ? O0 C0 H0a . . . 105(3) ? O0 C0 H0b . . . 112(2) ? O0 C0 H0c . . . 108(3) ? H0a C0 H0b . . . 109(4) ? H0a C0 H0c . . . 117(5) ? H0b C0 H0c . . . 106(4) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru C111 3.629(2) . . ? Ru C121 3.510(2) . . ? Ru C131 3.456(2) . . ? Ru C1 3.265(2) . . ? Ru C2 3.671(2) . . ? Ru C3 3.173(2) . . ? Ru C41 2.928(2) . . ? Ru C011 3.458(3) . . ? Ru C021 3.433(3) . . ? Ru C031 3.324(3) . . ? Ru C041 3.390(3) . . ? Ru C051 3.526(3) . . ? Ru H126 3.36(3) . . ? Ru H031a 3.39(3) . . ? P1 C112 2.773(2) . . ? P1 C116 2.833(2) . . ? P1 C122 2.834(3) . . ? P1 C126 2.797(2) . . ? P1 C132 2.781(2) . . ? P1 C136 2.834(3) . . ? P1 N11 3.096(2) . . ? C111 C113 2.421(3) . . ? C111 C114 2.795(3) . . ? C111 C115 2.417(3) . . ? C111 C121 2.840(3) . . ? C111 C131 2.885(3) . . ? C111 H112 2.01(3) . . ? C111 H116 2.00(2) . . ? C111 H122 2.51(3) . . ? C112 C114 2.399(4) . . ? C112 C115 2.760(4) . . ? C112 C116 2.397(3) . . ? C112 H113 2.07(3) . . ? C113 C115 2.393(4) . . ? C113 C116 2.776(4) . . ? C113 H112 1.99(3) . . ? C113 H114 1.98(3) . . ? C114 C116 2.401(4) . . ? C114 O0 3.583(3) . '1 645' ? C114 H113 2.03(3) . . ? C114 H115 2.02(3) . . ? C115 H114 2.01(3) . . ? C115 H116 2.04(2) . . ? C116 H115 2.02(3) . . ? C121 C123 2.419(3) . . ? C121 C124 2.800(3) . . ? C121 C125 2.421(3) . . ? C121 C131 2.911(3) . . ? C121 H122 2.00(3) . . ? C121 H126 1.99(3) . . ? C122 C124 2.406(3) . . ? C122 C125 2.769(3) . . ? C122 C126 2.402(3) . . ? C122 H123 2.04(3) . . ? C123 C125 2.389(4) . . ? C123 C126 2.769(4) . . ? C123 H122 2.03(3) . . ? C123 H124 2.01(3) . . ? C124 C126 2.407(3) . . ? C124 H123 2.07(3) . . ? C124 H125 2.03(3) . . ? C125 H124 2.05(3) . . ? C125 H126 2.00(3) . . ? C126 H125 2.04(3) . . ? C126 H136 2.67(2) . . ? C131 C133 2.421(3) . . ? C131 C134 2.794(3) . . ? C131 C135 2.412(4) . . ? C131 H116 2.68(2) . . ? C131 H132 2.04(2) . . ? C131 H136 2.02(3) . . ? C132 C134 2.402(4) . . ? C132 C135 2.763(4) . . ? C132 C136 2.404(3) . . ? C132 H133 2.03(2) . . ? C133 C135 2.389(4) . . ? C133 C136 2.775(3) . . ? C133 H132 2.04(2) . . ? C133 H134 2.07(3) . . ? C134 C136 2.406(3) . . ? C134 H133 2.03(3) . . ? C134 H135 2.01(3) . . ? C135 H134 2.04(3) . . ? C135 H136 2.05(2) . . ? C136 H135 1.99(3) . . ? C1 N11 2.523(3) . . ? C1 N12 2.589(3) . . ? C1 C21 2.473(3) . . ? C1 C3 2.458(3) . . ? C1 C4 2.974(3) . . ? C11 C12 2.434(3) . . ? C11 C2 2.457(3) . . ? C11 C3 2.886(3) . . ? C11 C4 2.678(3) . . ? N11 C02 2.944(3) . . ? N11 H126 2.50(3) . . ? N11 H021a 2.63(3) . . ? C12 C2 2.467(3) . . ? C12 C21 2.883(3) . . ? C2 C22 2.495(3) . . ? C2 C26 2.522(3) . . ? C2 C31 2.468(3) . . ? C2 C4 2.537(3) . . ? C2 H22 2.66(3) . . ? C2 H26 2.67(2) . . ? C21 C23 2.416(3) . . ? C21 C24 2.784(3) . . ? C21 C25 2.413(3) . . ? C21 C3 2.541(3) . . ? C21 C31 2.829(3) . . ? C21 H22 2.05(3) . . ? C21 H26 2.01(3) . . ? C22 C24 2.396(3) . . ? C22 C25 2.770(4) . . ? C22 C26 2.410(3) . . ? C22 O0 3.666(3) . . ? C22 H23 2.02(3) . . ? C23 C25 2.393(4) . . ? C23 C26 2.776(4) . . ? C23 H22 2.01(2) . . ? C23 H24 2.06(3) . . ? C24 C26 2.400(3) . . ? C24 H23 2.03(3) . . ? C24 H25 2.03(3) . . ? C25 H24 2.04(3) . . ? C25 H26 2.02(3) . . ? C26 C31 2.944(3) . . ? C26 H25 1.98(3) . . ? C3 N31 2.593(3) . . ? C3 C41 2.349(3) . . ? C31 C4 2.435(3) . . ? C31 C41 2.617(3) . . ? C31 H26 2.65(3) . . ? C4 N41 2.590(3) . . ? N41 O0 2.915(3) . '2 575' ? N41 H051b 2.46(3) . . ? N41 H0 1.90(4) . '2 575' ? C01 C021 2.614(4) . . ? C01 C03 2.316(3) . . ? C01 C04 2.320(3) . . ? C01 C051 2.605(4) . . ? C01 H011a 2.02(3) . . ? C01 H011b 2.03(3) . . ? C01 H011c 2.07(3) . . ? C011 C02 2.594(3) . . ? C011 C05 2.608(4) . . ? C02 C031 2.603(4) . . ? C02 C04 2.318(3) . . ? C02 C05 2.316(3) . . ? C02 H021a 2.08(3) . . ? C02 H021b 2.04(3) . . ? C02 H021c 1.99(3) . . ? C021 C03 2.607(4) . . ? C03 C041 2.595(4) . . ? C03 C05 2.320(3) . . ? C03 H031a 2.06(3) . . ? C03 H031b 2.00(4) . . ? C03 H031c 2.08(4) . . ? C031 C04 2.609(4) . . ? C04 C051 2.617(3) . . ? C04 H041a 2.05(3) . . ? C04 H041b 2.04(3) . . ? C04 H041c 2.01(3) . . ? C041 C05 2.617(4) . . ? C05 H051a 2.06(3) . . ? C05 H051b 2.05(3) . . ? C05 H051c 2.01(3) . . ? C051 O0 3.488(4) . '1 545' ? O0 H114 2.74(3) . '1 465' ? O0 H124 3.28(3) . '2 576' ? O0 H22 2.82(3) . . ? O0 H051c 2.68(3) . '1 565' ? O0 H0a 1.85(5) . . ? O0 H0b 2.03(4) . . ? O0 H0c 1.90(5) . . ? C0 H0 1.89(4) . . ? H112 H113 2.33(4) . . ? H112 H051a 2.38(4) . . ? H113 H114 2.28(4) . . ? H114 H115 2.33(4) . . ? H115 H116 2.35(4) . . ? H122 H123 2.34(4) . . ? H123 H124 2.34(4) . . ? H124 H125 2.36(4) . . ? H125 H126 2.32(4) . . ? H132 H133 2.34(3) . . ? H133 H134 2.37(4) . . ? H133 H0a 2.35(6) . '1 655' ? H134 H135 2.32(4) . . ? H135 H136 2.32(4) . . ? H22 H23 2.29(4) . . ? H23 H24 2.37(4) . . ? H24 H25 2.34(4) . . ? H25 H26 2.28(4) . . ? H011a H011b 1.47(5) . . ? H011a H011c 1.61(5) . . ? H011a H051a 2.33(5) . . ? H011b H011c 1.63(5) . . ? H011c H021b 2.29(5) . . ? H021a H021b 1.54(5) . . ? H021a H021c 1.54(5) . . ? H021b H021c 1.56(5) . . ? H031a H031b 1.48(5) . . ? H031a H031c 1.57(5) . . ? H031b H031c 1.52(5) . . ? H041a H041b 1.49(4) . . ? H041a H041c 1.48(4) . . ? H041b H041c 1.50(4) . . ? H051a H051b 1.45(4) . . ? H051a H051c 1.53(4) . . ? H051b H051c 1.44(4) . . ? H0 H0a 2.18(6) . . ? H0 H0b 2.10(6) . . ? H0a H0b 1.58(7) . . ? H0a H0c 1.56(8) . . ? H0b H0c 1.56(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_000 784 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 -15 _reflns_limit_k_max 15 _reflns_limit_l_min -20 _reflns_limit_l_max 20 _reflns_number_observed ? _reflns_d_resolution_high .726 _reflns_d_resolution_low 15.308 _diffrn_reflns_av_sigmaI/netI .053 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .045 _refine_ls_wR_factor_all .039 _refine_ls_goodness_of_fit_all .984 _refine_ls_shift/su_mean .001 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_global3 _audit_creation_method Xtal3.6 _audit_creation_date 00-09-08 _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_Cambridge 186 _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 35 Stirling Hwy, Crawley, Western Australia 6009, 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_address 'Skelton, Brian W.' ; Department of Chemistry, University of Western Australia, Crawley, WA 6009, Australia. ; 'Bruce, M.I.' ? 'White, A.H.' ? 'Zaitseva, Natasha N.' ? _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. Program for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_br758l _database_code_CSD 165412 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C70 H61 N10 P1 Ru2' _chemical_formula_moiety ? _chemical_formula_weight 1275.44 _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 10.5347(6) _cell_length_b 14.7397(9) _cell_length_c 20.7330(10) _cell_angle_alpha 89.6750(10) _cell_angle_beta 78.1780(10) _cell_angle_gamma 74.6980(10) _cell_volume 3035.4(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.395 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 22.6 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu .575 _exptl_crystal_description plate _exptl_crystal_size_max .35 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .12 _exptl_crystal_size_rad ? _exptl_crystal_colour dark_red _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .71 _exptl_absorpt_correction_T_max .82 _diffrn_reflns_number 57922 _reflns_number_total 29647 _reflns_Friedel_coverage 0 _reflns_number_gt 20314 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.41 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .028 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 35 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .051 _refine_ls_wR_factor_ref .059 _refine_ls_goodness_of_fit_ref 1.423 _refine_ls_number_reflns 20314 _refine_ls_number_parameters 742 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .049 _refine_diff_density_min -2.99 _refine_diff_density_max 4.014 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 140 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 122 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 20 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 2 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 4 -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 .491798(17) .345700(14) .187858(9) .02198(10) Uani ? ? 1.00000 ? ? Ru2 .110769(18) .667428(15) .273275(9) .02449(12) Uani ? ? 1.00000 ? ? P1 .34527(6) .25076(5) .18188(3) .0249(4) Uani ? ? 1.00000 ? ? C011 .4239(3) .1269(2) .15635(15) .0370(18) Uani ? ? 1.00000 ? ? C012 .3956(4) .0820(2) .1049(2) .053(3) Uani ? ? 1.00000 ? ? C013 .4635(5) -.0134(3) .0878(3) .073(4) Uani ? ? 1.00000 ? ? C014 .5571(4) -.0614(3) .1215(3) .080(4) Uani ? ? 1.00000 ? ? C015 .5834(4) -.0175(3) .1737(3) .070(3) Uani ? ? 1.00000 ? ? C016 .5163(3) .0758(2) .1910(2) .051(2) Uani ? ? 1.00000 ? ? C021 .2364(2) .29178(18) .12273(11) .0249(14) Uani ? ? 1.00000 ? ? C022 .1027(3) .2910(3) .13407(14) .039(2) Uani ? ? 1.00000 ? ? C023 .0238(3) .3280(3) .08921(16) .057(3) Uani ? ? 1.00000 ? ? C024 .0777(3) .3654(3) .03224(15) .049(3) Uani ? ? 1.00000 ? ? C025 .2130(3) .3629(2) .01867(14) .039(2) Uani ? ? 1.00000 ? ? C026 .2914(3) .3266(2) .06378(12) .0304(16) Uani ? ? 1.00000 ? ? C031 .2191(3) .2442(2) .25597(12) .0315(16) Uani ? ? 1.00000 ? ? C032 .1279(3) .3281(2) .28527(12) .0308(16) Uani ? ? 1.00000 ? ? C033 .0232(3) .3270(2) .33814(13) .0371(19) Uani ? ? 1.00000 ? ? C034 .0097(3) .2419(3) .36336(16) .050(3) Uani ? ? 1.00000 ? ? C035 .0998(4) .1588(3) .3357(2) .058(3) Uani ? ? 1.00000 ? ? C036 .2033(4) .1595(3) .28208(17) .049(2) Uani ? ? 1.00000 ? ? C11 .3902(3) .4671(3) .42922(14) .043(2) Uani ? ? 1.00000 ? ? C111 .4526(3) .5284(3) .38766(15) .049(3) Uani ? ? 1.00000 ? ? N111 .5023(3) .5788(3) .35625(16) .063(3) Uani ? ? 1.00000 ? ? C112 .3259(3) .5083(3) .49512(16) .046(2) Uani ? ? 1.00000 ? ? N112 .2733(3) .5458(3) .54510(16) .058(3) Uani ? ? 1.00000 ? ? C12 .3957(3) .3776(3) .41029(13) .042(2) Uani ? ? 1.00000 ? ? C121 .3585(3) .3119(3) .45908(14) .043(2) Uani ? ? 1.00000 ? ? C122 .2749(3) .2580(3) .44745(16) .050(2) Uani ? ? 1.00000 ? ? C123 .2464(4) .1917(3) .49046(19) .057(3) Uani ? ? 1.00000 ? ? C124 .3039(4) .1776(3) .54582(17) .059(3) Uani ? ? 1.00000 ? ? C125 .3853(4) .2298(3) .55854(17) .061(3) Uani ? ? 1.00000 ? ? C126 .4131(4) .2980(3) .51569(16) .052(3) Uani ? ? 1.00000 ? ? C13 .4435(3) .3387(3) .34111(14) .042(2) Uani ? ? 1.00000 ? ? C131 .5186(4) .2419(3) .33386(16) .057(3) Uani ? ? 1.00000 ? ? N131 .5772(4) .1654(3) .33385(17) .088(3) Uani ? ? 1.00000 ? ? C14 .4169(2) .3827(2) .28525(12) .0317(16) Uani ? ? 1.00000 ? ? C141 .3237(2) .4769(2) .29548(12) .0301(16) Uani ? ? 1.00000 ? ? N141 .2479(2) .55084(17) .29529(10) .0285(13) Uani ? ? 1.00000 ? ? C21 .1448(2) .60193(16) .17171(11) .0217(13) Uani ? ? 1.00000 ? ? C211 .2581(2) .52110(16) .16572(11) .0210(12) Uani ? ? 1.00000 ? ? N211 .34429(19) .45551(14) .16782(10) .0231(12) Uani ? ? 1.00000 ? ? C212 .0293(2) .58108(19) .15464(12) .0275(15) Uani ? ? 1.00000 ? ? N212 -.0620(3) .5628(2) .14203(14) .044(2) Uani ? ? 1.00000 ? ? C22 .1636(2) .69652(17) .17031(12) .0249(14) Uani ? ? 1.00000 ? ? C221 .0962(3) .7758(2) .13427(14) .0340(17) Uani ? ? 1.00000 ? ? C222 .0220(3) .7641(2) .08833(16) .044(2) Uani ? ? 1.00000 ? ? C223 -.0456(4) .8417(3) .0578(2) .061(3) Uani ? ? 1.00000 ? ? C224 -.0354(4) .9305(3) .0717(2) .074(3) Uani ? ? 1.00000 ? ? C225 .0436(4) .9429(2) .1145(2) .067(3) Uani ? ? 1.00000 ? ? C226 .1084(4) .8667(2) .1454(2) .051(2) Uani ? ? 1.00000 ? ? C23 .2549(2) .70629(17) .21110(12) .0271(15) Uani ? ? 1.00000 ? ? C24 .3692(3) .7348(2) .19823(13) .0320(17) Uani ? ? 1.00000 ? ? C241 .4275(3) .7606(2) .25012(16) .043(2) Uani ? ? 1.00000 ? ? N241 .4702(4) .7854(3) .29116(18) .066(3) Uani ? ? 1.00000 ? ? C242 .4334(3) .7423(2) .13135(15) .0355(18) Uani ? ? 1.00000 ? ? N242 .4814(3) .7447(2) .07651(14) .049(2) Uani ? ? 1.00000 ? ? C101 .6509(2) .4168(2) .15595(14) .0309(16) Uani ? ? 1.00000 ? ? C1011 .6304(3) .5205(2) .16333(18) .044(2) Uani ? ? 1.00000 ? ? C102 .6967(2) .3477(2) .20046(14) .0354(17) Uani ? ? 1.00000 ? ? C1021 .7409(3) .3680(3) .26212(17) .055(3) Uani ? ? 1.00000 ? ? C103 .7081(2) .2575(2) .17326(14) .0349(17) Uani ? ? 1.00000 ? ? C1031 .7849(3) .1651(3) .19548(17) .050(2) Uani ? ? 1.00000 ? ? C104 .6723(2) .2692(2) .10938(12) .0292(15) Uani ? ? 1.00000 ? ? C1041 .6879(3) .1917(2) .05949(15) .0379(19) Uani ? ? 1.00000 ? ? C105 .6386(2) .36670(19) .09828(12) .0276(15) Uani ? ? 1.00000 ? ? C1051 .6089(3) .4120(2) .03646(14) .0366(19) Uani ? ? 1.00000 ? ? C201 -.0165(3) .6552(2) .37329(13) .0325(17) Uani ? ? 1.00000 ? ? C2011 .0044(3) .5748(3) .41803(14) .042(2) Uani ? ? 1.00000 ? ? C202 .0436(3) .7328(2) .37338(14) .040(2) Uani ? ? 1.00000 ? ? C2021 .1306(4) .7480(3) .41942(18) .063(3) Uani ? ? 1.00000 ? ? C203 -.0103(3) .7974(2) .32865(17) .046(2) Uani ? ? 1.00000 ? ? C2031 .0100(5) .8949(3) .3198(2) .079(4) Uani ? ? 1.00000 ? ? C204 -.0964(3) .7580(2) .29832(16) .041(2) Uani ? ? 1.00000 ? ? C2041 -.1842(3) .8047(3) .2524(2) .061(3) Uani ? ? 1.00000 ? ? C205 -.1012(3) .6698(2) .32749(13) .0331(17) Uani ? ? 1.00000 ? ? C2051 -.1869(3) .6099(3) .31320(16) .043(2) Uani ? ? 1.00000 ? ? N110 .1091(13) 1.0109(8) .4792(5) .261(18) Uani ? ? 1.00000 ? ? C110 .1710(5) .9600(4) .5109(3) .075(4) Uani ? ? 1.00000 ? ? C120 .2432(12) .9052(8) .5458(6) .197(15) Uani ? ? 1.00000 ? ? N210 .6324(8) -.0138(5) .3518(4) .0652(12) Uiso ? ? .50000 ? ? C210 .4345(9) -.0061(7) .3723(5) .0652(12) Uiso ? ? .50000 ? ? C220 .3226(9) -.0570(7) .3846(5) .0652(12) Uiso ? ? .50000 ? ? N210' .506(3) -.0025(18) .3831(13) .281(7) Uiso ? ? .50000 ? ? C210' .453(3) -.008(2) .3772(15) .281(7) Uiso ? ? .50000 ? ? C220' .347(3) -.042(2) .3788(16) .281(7) Uiso ? ? .50000 ? ? H012 .32901 .11571 .08094 .06800 Uiso ? ? 1.00000 ? ? H013 .44548 -.04483 .05123 .09200 Uiso ? ? 1.00000 ? ? H014 .60521 -.12523 .10881 .09900 Uiso ? ? 1.00000 ? ? H015 .65004 -.05182 .19670 .08800 Uiso ? ? 1.00000 ? ? H016 .53254 .10599 .22893 .06700 Uiso ? ? 1.00000 ? ? H022 .06492 .26455 .17344 .04900 Uiso ? ? 1.00000 ? ? H023 -.06964 .32756 .09796 .06800 Uiso ? ? 1.00000 ? ? H024 .02157 .39317 .00241 .06200 Uiso ? ? 1.00000 ? ? H025 .25293 .38550 -.02208 .04900 Uiso ? ? 1.00000 ? ? H026 .38444 .32528 .05450 .03700 Uiso ? ? 1.00000 ? ? H032 .13842 .38713 .26880 .03900 Uiso ? ? 1.00000 ? ? H033 -.03949 .38533 .35669 .04600 Uiso ? ? 1.00000 ? ? H034 -.06272 .24116 .40016 .06100 Uiso ? ? 1.00000 ? ? H035 .09109 .09986 .35318 .07300 Uiso ? ? 1.00000 ? ? H036 .26585 .10114 .26351 .06100 Uiso ? ? 1.00000 ? ? H122 .23661 .26629 .40893 .06100 Uiso ? ? 1.00000 ? ? H123 .18734 .15551 .48205 .07200 Uiso ? ? 1.00000 ? ? H124 .28680 .12991 .57524 .07300 Uiso ? ? 1.00000 ? ? H125 .42190 .21913 .59725 .07500 Uiso ? ? 1.00000 ? ? H126 .47033 .33606 .52462 .06700 Uiso ? ? 1.00000 ? ? H222 .01807 .70131 .07746 .05600 Uiso ? ? 1.00000 ? ? H223 -.09963 .83211 .02643 .07800 Uiso ? ? 1.00000 ? ? H224 -.08484 .98362 .05182 .08900 Uiso ? ? 1.00000 ? ? H225 .05320 1.00464 .12236 .08400 Uiso ? ? 1.00000 ? ? H226 .16379 .87589 .17530 .06600 Uiso ? ? 1.00000 ? ? H1011a .71242 .53534 .14429 .06500 Uiso ? ? 1.00000 ? ? H1011b .60632 .53919 .20903 .06500 Uiso ? ? 1.00000 ? ? H1011c .56174 .55290 .14131 .06500 Uiso ? ? 1.00000 ? ? H1021a .83334 .36688 .24886 .08300 Uiso ? ? 1.00000 ? ? H1021b .73346 .31686 .28976 .08300 Uiso ? ? 1.00000 ? ? H1021c .68989 .42836 .28201 .08300 Uiso ? ? 1.00000 ? ? H1031a .75808 .11295 .18088 .07600 Uiso ? ? 1.00000 ? ? H1031b .77552 .16493 .24199 .07600 Uiso ? ? 1.00000 ? ? H1031c .87762 .15334 .17542 .07600 Uiso ? ? 1.00000 ? ? H1041a .62315 .21332 .03281 .05800 Uiso ? ? 1.00000 ? ? H1041b .66856 .13910 .08265 .05800 Uiso ? ? 1.00000 ? ? H1041c .77712 .17369 .03380 .05800 Uiso ? ? 1.00000 ? ? H1051a .53596 .46731 .04772 .05500 Uiso ? ? 1.00000 ? ? H1051b .58348 .36920 .01060 .05500 Uiso ? ? 1.00000 ? ? H1051c .68658 .42727 .01171 .05500 Uiso ? ? 1.00000 ? ? H2011a .09783 .55889 .41859 .06300 Uiso ? ? 1.00000 ? ? H2011b -.04658 .60016 .46013 .06300 Uiso ? ? 1.00000 ? ? H2011c -.02704 .52477 .40369 .06300 Uiso ? ? 1.00000 ? ? H2021a .19507 .77789 .39679 .09300 Uiso ? ? 1.00000 ? ? H2021b .17775 .68721 .43168 .09300 Uiso ? ? 1.00000 ? ? H2021c .07768 .78565 .45755 .09300 Uiso ? ? 1.00000 ? ? H2031a .10451 .88868 .31087 .11500 Uiso ? ? 1.00000 ? ? H2031b -.03085 .93106 .36011 .11500 Uiso ? ? 1.00000 ? ? H2031c -.03058 .92440 .28519 .11500 Uiso ? ? 1.00000 ? ? H2041a -.27398 .81297 .27605 .09200 Uiso ? ? 1.00000 ? ? H2041b -.16696 .75757 .21676 .09200 Uiso ? ? 1.00000 ? ? H2041c -.16745 .86173 .23881 .09200 Uiso ? ? 1.00000 ? ? H2051a -.16660 .59082 .26715 .06500 Uiso ? ? 1.00000 ? ? H2051b -.28020 .64130 .32576 .06500 Uiso ? ? 1.00000 ? ? H2051c -.16922 .55331 .33620 .06500 Uiso ? ? 1.00000 ? ? H120a .30761 .92993 .56520 .26400 Uiso ? ? 1.00000 ? ? H120b .30017 .84625 .52319 .26400 Uiso ? ? 1.00000 ? ? H120c .18977 .88496 .58589 .26400 Uiso ? ? 1.00000 ? ? H220a .26336 .00169 .38379 .14300 Uiso ? ? .50000 ? ? H220b .33030 -.07774 .42436 .14300 Uiso ? ? .50000 ? ? H220c .33437 -.09676 .35035 .14300 Uiso ? ? .50000 ? ? H220'a .31292 -.00141 .34375 .11100 Uiso ? ? .50000 ? ? H220'b .39169 -.09999 .36097 .11100 Uiso ? ? .50000 ? ? H220'c .29439 -.02391 .41918 .11100 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 Ru1 .01411(7) .02831(9) .01962(8) .00055(6) -.00291(5) .00020(6) Ru2 .01868(8) .03077(10) .02283(8) -.00831(7) .00064(6) -.00501(7) P1 .0219(3) .0269(3) .0222(3) -.0036(2) -.0001(2) .0026(2) C011 .0330(13) .0271(13) .0422(15) -.0042(10) .0065(11) .0038(11) C012 .055(2) .0335(16) .066(2) -.0117(15) -.0001(18) -.0057(15) C013 .071(3) .040(2) .102(4) -.020(2) .002(3) -.017(2) C014 .053(2) .0274(17) .147(5) -.0073(16) .007(3) .007(2) C015 .047(2) .0348(18) .114(4) .0006(15) .000(2) .026(2) C016 .0387(16) .0371(17) .067(2) -.0008(13) .0001(15) .0172(16) C021 .0227(10) .0311(12) .0208(9) -.0093(9) -.0018(7) -.0030(8) C022 .0290(12) .066(2) .0265(12) -.0217(13) -.0025(9) -.0034(12) C023 .0262(13) .114(3) .0350(15) -.0224(17) -.0082(11) -.0100(18) C024 .0391(16) .080(3) .0307(14) -.0124(16) -.0166(12) -.0054(15) C025 .0431(15) .0564(19) .0241(12) -.0190(14) -.0121(11) .0032(12) C026 .0262(11) .0431(15) .0242(11) -.0138(10) -.0044(8) .0014(10) C031 .0255(11) .0420(15) .0241(11) -.0069(10) -.0013(8) .0045(10) C032 .0241(11) .0440(15) .0232(10) -.0094(10) -.0025(8) -.0002(10) C033 .0233(11) .0588(19) .0269(12) -.0109(12) -.0004(9) -.0049(12) C034 .0374(16) .079(3) .0320(14) -.0237(17) .0032(12) .0108(15) C035 .055(2) .060(2) .053(2) -.0211(18) .0088(16) .0215(18) C036 .0442(17) .0470(19) .0459(17) -.0096(14) .0084(14) .0151(15) C11 .0260(12) .078(2) .0257(12) -.0136(14) -.0087(9) .0082(13) C111 .0327(14) .091(3) .0327(14) -.0250(16) -.0154(11) .0041(16) N111 .0494(17) .106(3) .0505(18) -.041(2) -.0196(14) .0121(18) C112 .0294(13) .077(2) .0342(14) -.0169(15) -.0098(11) .0058(15) N112 .0522(18) .078(2) .0441(16) -.0178(17) -.0070(14) -.0008(16) C12 .0265(12) .074(2) .0234(11) -.0082(13) -.0088(9) .0020(13) C121 .0331(14) .069(2) .0222(11) -.0059(14) -.0031(10) -.0055(13) C122 .0408(17) .068(2) .0335(15) -.0038(16) -.0062(12) -.0099(15) C123 .050(2) .066(2) .0441(19) -.0057(18) .0025(15) -.0099(17) C124 .056(2) .065(3) .0362(16) .0082(19) .0045(15) -.0025(16) C125 .058(2) .079(3) .0305(15) .005(2) -.0073(15) -.0002(16) C126 .0408(17) .080(3) .0292(14) -.0013(17) -.0109(12) -.0058(15) C13 .0296(13) .060(2) .0261(12) .0054(13) -.0057(10) .0036(12) C131 .051(2) .073(3) .0265(13) .0146(18) .0007(13) .0045(15) N131 .088(3) .092(3) .0403(17) .037(2) .0059(17) .0230(18) C14 .0182(9) .0482(16) .0252(11) -.0037(10) -.0033(8) -.0033(10) C141 .0215(10) .0463(15) .0252(11) -.0120(10) -.0073(8) .0049(10) N141 .0194(8) .0460(13) .0214(9) -.0110(8) -.0042(7) -.0001(8) C21 .0178(9) .0224(10) .0240(9) -.0033(7) -.0051(7) .0012(8) C211 .0170(8) .0253(10) .0204(9) -.0048(7) -.0043(7) -.0005(8) N211 .0182(8) .0259(9) .0255(9) -.0052(7) -.0065(7) .0016(7) C212 .0219(10) .0315(12) .0291(11) -.0046(9) -.0091(8) .0021(9) N212 .0291(12) .0639(18) .0467(15) -.0174(12) -.0158(11) .0036(13) C22 .0214(9) .0236(10) .0261(10) -.0041(8) .0009(8) -.0016(8) C221 .0287(12) .0266(12) .0359(13) .0014(9) .0056(10) .0049(10) C222 .0402(16) .0416(17) .0399(15) .0032(13) -.0056(12) .0157(13) C223 .0441(18) .068(3) .052(2) .0094(17) -.0025(15) .0296(19) C224 .061(2) .052(2) .068(3) .0262(18) .023(2) .033(2) C225 .064(2) .0296(16) .081(3) .0077(16) .017(2) .0130(17) C226 .053(2) .0249(14) .060(2) -.0010(13) .0098(16) .0016(13) C23 .0257(10) .0239(11) .0295(11) -.0080(9) .0009(8) -.0070(9) C24 .0283(11) .0350(13) .0316(12) -.0148(10) .0047(9) -.0094(10) C241 .0375(15) .0496(18) .0439(16) -.0234(14) .0005(12) -.0130(14) N241 .067(2) .081(3) .064(2) -.043(2) -.0125(17) -.0200(18) C242 .0331(13) .0334(14) .0394(14) -.0168(11) .0041(11) -.0060(11) N242 .0481(16) .0567(18) .0410(14) -.0229(14) .0066(12) -.0034(13) C101 .0138(9) .0408(14) .0359(13) -.0058(9) -.0021(8) -.0041(11) C1011 .0271(13) .0445(17) .062(2) -.0152(12) -.0053(13) -.0085(15) C102 .0133(9) .0544(17) .0329(12) .0012(10) -.0056(8) -.0035(12) C1021 .0236(13) .098(3) .0423(17) -.0051(16) -.0153(12) -.0094(18) C103 .0184(10) .0443(16) .0333(13) .0042(10) -.0026(9) .0068(11) C1031 .0294(14) .056(2) .0468(17) .0153(13) -.0048(12) .0104(15) C104 .0174(9) .0365(13) .0272(11) -.0010(9) .0017(8) -.0008(10) C1041 .0330(13) .0373(15) .0341(13) -.0037(11) .0065(10) -.0032(11) C105 .0181(9) .0342(13) .0291(11) -.0077(9) -.0012(8) .0022(9) C1051 .0316(13) .0449(16) .0324(13) -.0113(12) -.0039(10) .0105(12) C201 .0232(11) .0457(15) .0257(11) -.0104(10) .0034(8) -.0066(10) C2011 .0331(14) .063(2) .0268(12) -.0155(14) -.0001(10) .0036(13) C202 .0390(15) .0472(17) .0299(13) -.0172(13) .0100(11) -.0146(12) C2021 .063(2) .096(3) .0374(17) -.046(2) .0034(16) -.0259(19) C203 .0438(17) .0344(15) .0480(17) -.0091(13) .0187(13) -.0145(13) C2031 .094(3) .040(2) .079(3) -.020(2) .036(3) -.024(2) C204 .0266(12) .0406(16) .0413(15) .0035(11) .0093(11) .0000(12) C2041 .0307(15) .068(2) .062(2) .0130(15) .0087(14) .023(2) C205 .0211(10) .0454(15) .0283(11) -.0085(10) .0044(8) -.0048(11) C2051 .0270(13) .067(2) .0386(15) -.0204(14) -.0048(11) .0039(14) N110 .350(15) .274(12) .227(11) -.222(12) -.030(10) .066(9) C110 .083(3) .065(3) .072(3) -.012(2) -.019(3) .007(2) C120 .204(11) .151(9) .218(12) -.037(8) -.016(9) -.027(8) # 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 . . 2.3616(8) ? Ru1 C14 . . 2.032(2) ? Ru1 N211 . . 2.0338(19) ? Ru1 C101 . . 2.194(3) ? Ru1 C102 . . 2.235(3) ? Ru1 C103 . . 2.265(2) ? Ru1 C104 . . 2.271(2) ? Ru1 C105 . . 2.237(2) ? Ru2 N141 . . 2.049(2) ? Ru2 C21 . . 2.242(2) ? Ru2 C22 . . 2.163(2) ? Ru2 C23 . . 1.986(3) ? Ru2 C201 . . 2.261(3) ? Ru2 C202 . . 2.190(3) ? Ru2 C203 . . 2.179(3) ? Ru2 C204 . . 2.196(3) ? Ru2 C205 . . 2.276(3) ? P1 C011 . . 1.826(3) ? P1 C021 . . 1.841(3) ? P1 C031 . . 1.834(3) ? C011 C012 . . 1.381(6) ? C011 C016 . . 1.387(5) ? C012 C013 . . 1.409(5) ? C012 H012 . . .970 ? C013 C014 . . 1.368(8) ? C013 H013 . . .966 ? C014 C015 . . 1.376(8) ? C014 H014 . . .952 ? C015 C016 . . 1.381(5) ? C015 H015 . . .961 ? C016 H016 . . .972 ? C021 C022 . . 1.383(4) ? C021 C026 . . 1.397(4) ? C022 C023 . . 1.387(5) ? C022 H022 . . .960 ? C023 C024 . . 1.381(5) ? C023 H023 . . .965 ? C024 C025 . . 1.385(5) ? C024 H024 . . .959 ? C025 C026 . . 1.386(4) ? C025 H025 . . .963 ? C026 H026 . . .955 ? C031 C032 . . 1.401(4) ? C031 C036 . . 1.394(5) ? C032 C033 . . 1.390(4) ? C032 H032 . . .958 ? C033 C034 . . 1.386(6) ? C033 H033 . . .961 ? C034 C035 . . 1.378(5) ? C034 H034 . . .965 ? C035 C036 . . 1.391(5) ? C035 H035 . . .959 ? C036 H036 . . .961 ? C11 C111 . . 1.436(6) ? C11 C112 . . 1.452(4) ? C11 C12 . . 1.363(6) ? C111 N111 . . 1.144(6) ? C112 N112 . . 1.138(4) ? C12 C121 . . 1.463(5) ? C12 C13 . . 1.483(4) ? C121 C122 . . 1.387(6) ? C121 C126 . . 1.401(5) ? C122 C123 . . 1.369(6) ? C122 H122 . . .959 ? C123 C124 . . 1.394(6) ? C123 H123 . . .961 ? C124 C125 . . 1.357(7) ? C124 H124 . . .957 ? C125 C126 . . 1.387(6) ? C125 H125 . . .954 ? C126 H126 . . .968 ? C13 C131 . . 1.429(5) ? C13 C14 . . 1.368(4) ? C131 N131 . . 1.133(6) ? C14 C141 . . 1.461(4) ? C141 N141 . . 1.170(3) ? C21 C211 . . 1.432(3) ? C21 C212 . . 1.441(4) ? C21 C22 . . 1.458(4) ? C211 N211 . . 1.146(3) ? C212 N212 . . 1.143(4) ? C22 C221 . . 1.483(4) ? C22 C23 . . 1.439(4) ? C221 C222 . . 1.388(5) ? C221 C226 . . 1.404(5) ? C222 C223 . . 1.400(5) ? C222 H222 . . .967 ? C223 C224 . . 1.379(7) ? C223 H223 . . .981 ? C224 C225 . . 1.379(7) ? C224 H224 . . .960 ? C225 C226 . . 1.380(5) ? C225 H225 . . .960 ? C226 H226 . . .966 ? C23 C24 . . 1.353(4) ? C24 C241 . . 1.442(5) ? C24 C242 . . 1.430(4) ? C241 N241 . . 1.143(6) ? C242 N242 . . 1.150(4) ? C101 C1011 . . 1.490(5) ? C101 C102 . . 1.426(4) ? C101 C105 . . 1.455(4) ? C1011 H1011a . . .954 ? C1011 H1011b . . .952 ? C1011 H1011c . . .954 ? C102 C1021 . . 1.504(5) ? C102 C103 . . 1.414(5) ? C1021 H1021a . . .951 ? C1021 H1021b . . .955 ? C1021 H1021c . . .955 ? C103 C1031 . . 1.511(5) ? C103 C104 . . 1.447(4) ? C1031 H1031a . . .957 ? C1031 H1031b . . .949 ? C1031 H1031c . . .950 ? C104 C1041 . . 1.499(4) ? C104 C105 . . 1.416(4) ? C1041 H1041a . . .955 ? C1041 H1041b . . .955 ? C1041 H1041c . . .950 ? C105 C1051 . . 1.494(4) ? C1051 H1051a . . .952 ? C1051 H1051b . . .954 ? C1051 H1051c . . .953 ? C201 C2011 . . 1.500(5) ? C201 C202 . . 1.445(5) ? C201 C205 . . 1.410(4) ? C2011 H2011a . . .952 ? C2011 H2011b . . .946 ? C2011 H2011c . . .956 ? C202 C2021 . . 1.508(6) ? C202 C203 . . 1.418(5) ? C2021 H2021a . . .949 ? C2021 H2021b . . .963 ? C2021 H2021c . . .951 ? C203 C2031 . . 1.512(6) ? C203 C204 . . 1.439(5) ? C2031 H2031a . . .955 ? C2031 H2031b . . .951 ? C2031 H2031c . . .955 ? C204 C2041 . . 1.500(5) ? C204 C205 . . 1.439(5) ? C2041 H2041a . . .948 ? C2041 H2041b . . .972 ? C2041 H2041c . . .934 ? C205 C2051 . . 1.490(5) ? C2051 H2051a . . .961 ? C2051 H2051b . . .951 ? C2051 H2051c . . .952 ? N110 C110 . . 1.155(13) ? C110 C120 . . 1.284(14) ? C120 H120a . . .999 ? C120 H120b . . .974 ? C120 H120c . . .996 ? N210 C210 . . 2.013(13) ? C210 C220 . . 1.535(15) ? C220 H220a . . .926 ? C220 H220b . . .890 ? C220 H220c . . .890 ? N210' C210' . . .62(5) ? C210' C220' . . 1.33(5) ? C220' H220'a . . 1.00 ? C220' H220'b . . .90 ? C220' H220'c . . .90 ? 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 C14 . . . 94.31(9) ? P1 Ru1 N211 . . . 86.75(7) ? P1 Ru1 C101 . . . 159.36(8) ? P1 Ru1 C102 . . . 145.61(9) ? P1 Ru1 C103 . . . 111.14(9) ? P1 Ru1 C104 . . . 99.85(8) ? P1 Ru1 C105 . . . 121.04(8) ? C14 Ru1 N211 . . . 87.90(9) ? C14 Ru1 C101 . . . 106.34(12) ? C14 Ru1 C102 . . . 90.05(10) ? C14 Ru1 C103 . . . 109.61(10) ? C14 Ru1 C104 . . . 146.80(10) ? C14 Ru1 C105 . . . 144.60(12) ? N211 Ru1 C101 . . . 93.70(9) ? N211 Ru1 C102 . . . 127.54(11) ? N211 Ru1 C103 . . . 153.14(10) ? N211 Ru1 C104 . . . 122.57(8) ? N211 Ru1 C105 . . . 91.95(8) ? C101 Ru1 C102 . . . 37.56(11) ? C101 Ru1 C103 . . . 62.41(11) ? C101 Ru1 C104 . . . 62.69(10) ? C101 Ru1 C105 . . . 38.33(11) ? C102 Ru1 C103 . . . 36.62(12) ? C102 Ru1 C104 . . . 61.80(10) ? C102 Ru1 C105 . . . 62.46(10) ? C103 Ru1 C104 . . . 37.20(10) ? C103 Ru1 C105 . . . 61.89(10) ? C104 Ru1 C105 . . . 36.62(10) ? N141 Ru2 C21 . . . 88.58(8) ? N141 Ru2 C22 . . . 110.52(8) ? N141 Ru2 C23 . . . 91.06(9) ? N141 Ru2 C201 . . . 85.97(9) ? N141 Ru2 C202 . . . 96.55(10) ? N141 Ru2 C203 . . . 133.73(11) ? N141 Ru2 C204 . . . 146.76(10) ? N141 Ru2 C205 . . . 110.50(10) ? C21 Ru2 C22 . . . 38.61(9) ? C21 Ru2 C23 . . . 68.61(10) ? C21 Ru2 C201 . . . 135.71(11) ? C21 Ru2 C202 . . . 170.85(11) ? C21 Ru2 C203 . . . 137.69(11) ? C21 Ru2 C204 . . . 108.01(10) ? C21 Ru2 C205 . . . 108.17(10) ? C22 Ru2 C23 . . . 40.29(11) ? C22 Ru2 C201 . . . 160.04(10) ? C22 Ru2 C202 . . . 143.55(11) ? C22 Ru2 C203 . . . 108.99(11) ? C22 Ru2 C204 . . . 99.72(10) ? C22 Ru2 C205 . . . 124.19(10) ? C23 Ru2 C201 . . . 155.27(12) ? C23 Ru2 C202 . . . 118.68(12) ? C23 Ru2 C203 . . . 104.19(12) ? C23 Ru2 C204 . . . 121.58(11) ? C23 Ru2 C205 . . . 158.29(10) ? C201 Ru2 C202 . . . 37.83(13) ? C201 Ru2 C203 . . . 62.26(12) ? C201 Ru2 C204 . . . 61.90(11) ? C201 Ru2 C205 . . . 36.21(10) ? C202 Ru2 C203 . . . 37.86(12) ? C202 Ru2 C204 . . . 63.85(12) ? C202 Ru2 C205 . . . 62.94(12) ? C203 Ru2 C204 . . . 38.40(14) ? C203 Ru2 C205 . . . 62.91(13) ? C204 Ru2 C205 . . . 37.49(12) ? Ru1 P1 C011 . . . 116.63(11) ? Ru1 P1 C021 . . . 112.74(9) ? Ru1 P1 C031 . . . 118.43(11) ? C011 P1 C021 . . . 103.65(14) ? C011 P1 C031 . . . 102.57(14) ? C021 P1 C031 . . . 100.61(12) ? P1 C011 C012 . . . 123.4(2) ? P1 C011 C016 . . . 117.7(3) ? C012 C011 C016 . . . 118.9(3) ? C011 C012 C013 . . . 119.4(4) ? C011 C012 H012 . . . 120.3 ? C013 C012 H012 . . . 120.2 ? C012 C013 C014 . . . 120.6(5) ? C012 C013 H013 . . . 119.8 ? C014 C013 H013 . . . 119.6 ? C013 C014 C015 . . . 120.1(4) ? C013 C014 H014 . . . 120.4 ? C015 C014 H014 . . . 119.5 ? C014 C015 C016 . . . 119.5(4) ? C014 C015 H015 . . . 119.3 ? C016 C015 H015 . . . 121.2 ? C011 C016 C015 . . . 121.5(4) ? C011 C016 H016 . . . 119.2 ? C015 C016 H016 . . . 119.3 ? P1 C021 C022 . . . 123.3(2) ? P1 C021 C026 . . . 118.2(2) ? C022 C021 C026 . . . 118.4(2) ? C021 C022 C023 . . . 120.5(3) ? C021 C022 H022 . . . 119.2 ? C023 C022 H022 . . . 120.3 ? C022 C023 C024 . . . 120.6(3) ? C022 C023 H023 . . . 119.7 ? C024 C023 H023 . . . 119.7 ? C023 C024 C025 . . . 119.6(3) ? C023 C024 H024 . . . 120.0 ? C025 C024 H024 . . . 120.4 ? C024 C025 C026 . . . 119.7(3) ? C024 C025 H025 . . . 120.4 ? C026 C025 H025 . . . 119.9 ? C021 C026 C025 . . . 121.1(3) ? C021 C026 H026 . . . 119.4 ? C025 C026 H026 . . . 119.6 ? P1 C031 C032 . . . 118.4(2) ? P1 C031 C036 . . . 123.3(2) ? C032 C031 C036 . . . 118.1(2) ? C031 C032 C033 . . . 121.0(3) ? C031 C032 H032 . . . 119.4 ? C033 C032 H032 . . . 119.6 ? C032 C033 C034 . . . 119.8(3) ? C032 C033 H033 . . . 119.5 ? C034 C033 H033 . . . 120.7 ? C033 C034 C035 . . . 119.9(3) ? C033 C034 H034 . . . 119.8 ? C035 C034 H034 . . . 120.3 ? C034 C035 C036 . . . 120.5(4) ? C034 C035 H035 . . . 120.1 ? C036 C035 H035 . . . 119.4 ? C031 C036 C035 . . . 120.7(3) ? C031 C036 H036 . . . 119.7 ? C035 C036 H036 . . . 119.7 ? C111 C11 C112 . . . 113.3(4) ? C111 C11 C12 . . . 123.9(3) ? C112 C11 C12 . . . 122.8(3) ? C11 C111 N111 . . . 177.9(4) ? C11 C112 N112 . . . 175.8(4) ? C11 C12 C121 . . . 120.7(3) ? C11 C12 C13 . . . 123.6(3) ? C121 C12 C13 . . . 115.6(3) ? C12 C121 C122 . . . 119.9(3) ? C12 C121 C126 . . . 120.9(4) ? C122 C121 C126 . . . 119.2(4) ? C121 C122 C123 . . . 120.6(4) ? C121 C122 H122 . . . 120.5 ? C123 C122 H122 . . . 118.9 ? C122 C123 C124 . . . 119.4(4) ? C122 C123 H123 . . . 119.7 ? C124 C123 H123 . . . 120.9 ? C123 C124 C125 . . . 121.1(4) ? C123 C124 H124 . . . 119.7 ? C125 C124 H124 . . . 119.1 ? C124 C125 C126 . . . 119.8(4) ? C124 C125 H125 . . . 119.0 ? C126 C125 H125 . . . 121.2 ? C121 C126 C125 . . . 119.9(4) ? C121 C126 H126 . . . 119.7 ? C125 C126 H126 . . . 120.3 ? C12 C13 C131 . . . 114.7(3) ? C12 C13 C14 . . . 127.6(3) ? C131 C13 C14 . . . 117.5(3) ? C13 C131 N131 . . . 174.1(4) ? Ru1 C14 C13 . . . 132.1(2) ? Ru1 C14 C141 . . . 111.87(18) ? C13 C14 C141 . . . 115.9(2) ? C14 C141 N141 . . . 171.2(3) ? Ru2 N141 C141 . . . 165.9(2) ? Ru2 C21 C211 . . . 106.54(16) ? Ru2 C21 C212 . . . 115.51(14) ? Ru2 C21 C22 . . . 67.79(13) ? C211 C21 C212 . . . 113.1(2) ? C211 C21 C22 . . . 120.4(2) ? C212 C21 C22 . . . 122.6(2) ? C21 C211 N211 . . . 172.9(2) ? Ru1 N211 C211 . . . 170.4(2) ? C21 C212 N212 . . . 178.4(3) ? Ru2 C22 C21 . . . 73.61(13) ? Ru2 C22 C221 . . . 128.61(15) ? Ru2 C22 C23 . . . 63.22(13) ? C21 C22 C221 . . . 126.2(3) ? C21 C22 C23 . . . 111.3(2) ? C221 C22 C23 . . . 122.4(2) ? C22 C221 C222 . . . 122.6(3) ? C22 C221 C226 . . . 119.7(3) ? C222 C221 C226 . . . 117.6(3) ? C221 C222 C223 . . . 120.7(3) ? C221 C222 H222 . . . 118.9 ? C223 C222 H222 . . . 120.4 ? C222 C223 C224 . . . 120.0(4) ? C222 C223 H223 . . . 119.5 ? C224 C223 H223 . . . 120.5 ? C223 C224 C225 . . . 120.1(4) ? C223 C224 H224 . . . 119.5 ? C225 C224 H224 . . . 120.5 ? C224 C225 C226 . . . 119.9(4) ? C224 C225 H225 . . . 119.4 ? C226 C225 H225 . . . 120.7 ? C221 C226 C225 . . . 121.5(4) ? C221 C226 H226 . . . 119.1 ? C225 C226 H226 . . . 119.4 ? Ru2 C23 C22 . . . 76.49(15) ? Ru2 C23 C24 . . . 151.3(2) ? C22 C23 C24 . . . 132.0(2) ? C23 C24 C241 . . . 122.0(3) ? C23 C24 C242 . . . 119.7(3) ? C241 C24 C242 . . . 118.3(3) ? C24 C241 N241 . . . 176.7(4) ? C24 C242 N242 . . . 176.1(4) ? Ru1 C101 C1011 . . . 124.07(17) ? Ru1 C101 C102 . . . 72.77(17) ? Ru1 C101 C105 . . . 72.46(16) ? C1011 C101 C102 . . . 127.2(3) ? C1011 C101 C105 . . . 125.4(3) ? C102 C101 C105 . . . 107.2(3) ? C101 C1011 H1011a . . . 109.1 ? C101 C1011 H1011b . . . 109.0 ? C101 C1011 H1011c . . . 110.2 ? H1011a C1011 H1011b . . . 109.0 ? H1011a C1011 H1011c . . . 109.1 ? H1011b C1011 H1011c . . . 110.5 ? Ru1 C102 C101 . . . 69.66(15) ? Ru1 C102 C1021 . . . 128.97(18) ? Ru1 C102 C103 . . . 72.88(17) ? C101 C102 C1021 . . . 124.7(3) ? C101 C102 C103 . . . 108.9(3) ? C1021 C102 C103 . . . 126.0(3) ? C102 C1021 H1021a . . . 106.2 ? C102 C1021 H1021b . . . 106.2 ? C102 C1021 H1021c . . . 111.0 ? H1021a C1021 H1021b . . . 109.0 ? H1021a C1021 H1021c . . . 110.0 ? H1021b C1021 H1021c . . . 114.1 ? Ru1 C103 C102 . . . 70.51(14) ? Ru1 C103 C1031 . . . 138.0(2) ? Ru1 C103 C104 . . . 71.60(13) ? C102 C103 C1031 . . . 125.4(3) ? C102 C103 C104 . . . 108.0(3) ? C1031 C103 C104 . . . 124.0(3) ? C103 C1031 H1031a . . . 111.9 ? C103 C1031 H1031b . . . 112.4 ? C103 C1031 H1031c . . . 109.3 ? H1031a C1031 H1031b . . . 109.0 ? H1031a C1031 H1031c . . . 105.1 ? H1031b C1031 H1031c . . . 109.0 ? Ru1 C104 C103 . . . 71.20(13) ? Ru1 C104 C1041 . . . 130.8(2) ? Ru1 C104 C105 . . . 70.41(13) ? C103 C104 C1041 . . . 126.0(3) ? C103 C104 C105 . . . 107.9(3) ? C1041 C104 C105 . . . 125.5(2) ? C104 C1041 H1041a . . . 108.0 ? C104 C1041 H1041b . . . 108.0 ? C104 C1041 H1041c . . . 110.6 ? H1041a C1041 H1041b . . . 108.7 ? H1041a C1041 H1041c . . . 111.8 ? H1041b C1041 H1041c . . . 109.6 ? Ru1 C105 C101 . . . 69.22(14) ? Ru1 C105 C104 . . . 72.97(14) ? Ru1 C105 C1051 . . . 127.93(17) ? C101 C105 C104 . . . 108.0(2) ? C101 C105 C1051 . . . 124.4(3) ? C104 C105 C1051 . . . 127.3(3) ? C105 C1051 H1051a . . . 109.1 ? C105 C1051 H1051b . . . 108.9 ? C105 C1051 H1051c . . . 110.2 ? H1051a C1051 H1051b . . . 109.0 ? H1051a C1051 H1051c . . . 110.5 ? H1051b C1051 H1051c . . . 109.2 ? Ru2 C201 C2011 . . . 127.71(17) ? Ru2 C201 C202 . . . 68.42(15) ? Ru2 C201 C205 . . . 72.48(15) ? C2011 C201 C202 . . . 124.2(3) ? C2011 C201 C205 . . . 126.1(3) ? C202 C201 C205 . . . 109.6(3) ? C201 C2011 H2011a . . . 105.0 ? C201 C2011 H2011b . . . 105.1 ? C201 C2011 H2011c . . . 110.8 ? H2011a C2011 H2011b . . . 109.6 ? H2011a C2011 H2011c . . . 115.3 ? H2011b C2011 H2011c . . . 110.5 ? Ru2 C202 C201 . . . 73.75(16) ? Ru2 C202 C2021 . . . 127.2(2) ? Ru2 C202 C203 . . . 70.66(17) ? C201 C202 C2021 . . . 126.1(3) ? C201 C202 C203 . . . 106.7(3) ? C2021 C202 C203 . . . 126.7(4) ? C202 C2021 H2021a . . . 109.1 ? C202 C2021 H2021b . . . 108.0 ? C202 C2021 H2021c . . . 110.9 ? H2021a C2021 H2021b . . . 108.4 ? H2021a C2021 H2021c . . . 109.8 ? H2021b C2021 H2021c . . . 110.5 ? Ru2 C203 C202 . . . 71.48(17) ? Ru2 C203 C2031 . . . 127.4(3) ? Ru2 C203 C204 . . . 71.42(17) ? C202 C203 C2031 . . . 125.0(4) ? C202 C203 C204 . . . 108.6(3) ? C2031 C203 C204 . . . 126.3(3) ? C203 C2031 H2031a . . . 107.8 ? C203 C2031 H2031b . . . 108.2 ? C203 C2031 H2031c . . . 110.5 ? H2031a C2031 H2031b . . . 109.0 ? H2031a C2031 H2031c . . . 111.7 ? H2031b C2031 H2031c . . . 109.5 ? Ru2 C204 C203 . . . 70.17(16) ? Ru2 C204 C2041 . . . 128.3(2) ? Ru2 C204 C205 . . . 74.28(15) ? C203 C204 C2041 . . . 127.4(3) ? C203 C204 C205 . . . 107.9(3) ? C2041 C204 C205 . . . 124.1(3) ? C204 C2041 H2041a . . . 105.6 ? C204 C2041 H2041b . . . 104.5 ? C204 C2041 H2041c . . . 111.9 ? H2041a C2041 H2041b . . . 107.7 ? H2041a C2041 H2041c . . . 112.0 ? H2041b C2041 H2041c . . . 114.4 ? Ru2 C205 C201 . . . 71.31(15) ? Ru2 C205 C204 . . . 68.23(15) ? Ru2 C205 C2051 . . . 127.99(18) ? C201 C205 C204 . . . 107.2(3) ? C201 C205 C2051 . . . 127.8(3) ? C204 C205 C2051 . . . 124.9(3) ? C205 C2051 H2051a . . . 111.4 ? C205 C2051 H2051b . . . 111.9 ? C205 C2051 H2051c . . . 109.9 ? H2051a C2051 H2051b . . . 108.5 ? H2051a C2051 H2051c . . . 106.1 ? H2051b C2051 H2051c . . . 108.9 ? N110 C110 C120 . . . 177.7(11) ? C110 C120 H120a . . . 118.1 ? C110 C120 H120b . . . 115.2 ? C110 C120 H120c . . . 113.7 ? H120a C120 H120b . . . 102.8 ? H120a C120 H120c . . . 101.2 ? H120b C120 H120c . . . 103.9 ? N210 C210 C220 . . . 148.8(7) ? C210 C220 H220a . . . 86.4 ? C210 C220 H220b . . . 99.4 ? C210 C220 H220c . . . 109.2 ? H220a C220 H220b . . . 116.0 ? H220a C220 H220c . . . 116.0 ? H220b C220 H220c . . . 121.2 ? N210' C210' C220' . . . 161(5) ? N210' C220' H220'a . . . 101 ? N210' C220' H220'b . . . 96 ? N210' C220' H220'c . . . 103 ? H220'a C220' H220'b . . . 109 ? H220'a C220' H220'c . . . 112 ? H220'b C220' H220'c . . . 130 ? 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 #-------------------------------------------------------------------------- _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 1308 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 17 _reflns_limit_k_min -23 _reflns_limit_k_max 25 _reflns_limit_l_min -34 _reflns_limit_l_max 35 _reflns_number_observed ? _reflns_d_resolution_high .585 _reflns_d_resolution_low 9.913 _diffrn_reflns_av_sigmaI/netI .096 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 6 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .091 _refine_ls_wR_factor_all .064 _refine_ls_goodness_of_fit_all 1.279 _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 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_global4 _audit_creation_method Xtal3.6 _audit_creation_date 00-09-05 _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_Cambridge 186 _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 35 Stirling Hwy, Crawley, Western Australia 6009, 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_address 'Skelton, Brian W.' ; Department of Chemistry, University of Western Australia, Crawley, WA 6009, Australia. ; 'Bruce, M.I.' ? 'White, A.H.' ? 'Zaitseva, Natasha N.' ? _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. Program for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_br759 _database_code_CSD 165413 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C81 H78 N12 O3 Ru3' _chemical_formula_moiety ? _chemical_formula_weight 1570.81 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P_n_a_21 _symmetry_space_group_name_Hall p_2c_-2n loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,+z _cell_length_a 28.509(3) _cell_length_b 14.9250(10) _cell_length_c 17.749(2) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 7552.1(13) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.382 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7319 _cell_measurement_theta_min 2.8 _cell_measurement_theta_max 24.4 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu .648 _exptl_crystal_description block _exptl_crystal_size_max .35 _exptl_crystal_size_mid .28 _exptl_crystal_size_min .12 _exptl_crystal_size_rad ? _exptl_crystal_colour dark_orange _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 .68 _exptl_absorpt_correction_T_max .81 _diffrn_reflns_number 147610 _reflns_number_total 19395 _reflns_Friedel_coverage .968 _reflns_number_gt 13477 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 37.58 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .073 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .045 _refine_ls_wR_factor_ref .044 _refine_ls_goodness_of_fit_ref 1.336 _refine_ls_number_reflns .129535+05 _refine_ls_number_parameters 872 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .082 _refine_diff_density_min -1.38 _refine_diff_density_max 1.767 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack xabs refined' _refine_ls_abs_structure_Flack -.02(2) # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 324 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 312 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 48 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 12 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 12 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 .442370(13) .46074(2) .50000 .01839(14) Uani ? ? 1.00000 ? ? Ru2 .359787(13) .22975(2) .69306(3) .01778(14) Uani ? ? 1.00000 ? ? Ru3 .290759(13) .69807(2) .77283(3) .01818(14) Uani ? ? 1.00000 ? ? C11 .41489(17) .3275(3) .7283(3) .021(2) Uani ? ? 1.00000 ? ? C111 .42630(17) .3806(3) .6636(3) .020(2) Uani ? ? 1.00000 ? ? N111 .43301(14) .4194(3) .6088(2) .0200(19) Uani ? ? 1.00000 ? ? C112 .45452(18) .2869(3) .7651(3) .027(2) Uani ? ? 1.00000 ? ? N112 .4865(2) .2529(4) .7908(3) .042(3) Uani ? ? 1.00000 ? ? C12 .36967(16) .3450(3) .7648(3) .019(2) Uani ? ? 1.00000 ? ? C121 .3612(2) .3521(3) .8476(3) .023(2) Uani ? ? 1.00000 ? ? C122 .3157(2) .3557(4) .8740(3) .028(3) Uani ? ? 1.00000 ? ? C123 .3066(2) .3562(4) .9512(3) .036(3) Uani ? ? 1.00000 ? ? C124 .3434(2) .3541(4) 1.0023(4) .041(3) Uani ? ? 1.00000 ? ? C125 .3887(3) .3544(5) .9763(4) .042(4) Uani ? ? 1.00000 ? ? C126 .3983(2) .3552(4) .8993(3) .034(3) Uani ? ? 1.00000 ? ? C13 .33348(17) .3509(3) .7100(3) .020(2) Uani ? ? 1.00000 ? ? C14 .29963(16) .4074(3) .6868(3) .021(2) Uani ? ? 1.00000 ? ? C141 .29600(17) .4974(3) .7143(3) .022(2) Uani ? ? 1.00000 ? ? N141 .29318(14) .5695(2) .7356(2) .0201(18) Uani ? ? 1.00000 ? ? C142 .2664(2) .3795(4) .6303(3) .031(3) Uani ? ? 1.00000 ? ? N142 .2410(2) .3528(4) .5866(4) .051(4) Uani ? ? 1.00000 ? ? C21 .40731(17) .3353(3) .4622(3) .021(2) Uani ? ? 1.00000 ? ? C211 .38617(18) .2944(3) .5268(3) .021(2) Uani ? ? 1.00000 ? ? N211 .37159(15) .2636(3) .5813(2) .022(2) Uani ? ? 1.00000 ? ? C212 .4371(2) .2757(4) .4202(3) .028(2) Uani ? ? 1.00000 ? ? N212 .4624(2) .2276(4) .3897(3) .039(3) Uani ? ? 1.00000 ? ? C22 .38564(16) .4160(3) .4291(3) .020(2) Uani ? ? 1.00000 ? ? C221 .37676(17) .4307(3) .3475(3) .021(2) Uani ? ? 1.00000 ? ? C222 .3618(2) .5155(4) .3229(3) .028(3) Uani ? ? 1.00000 ? ? C223 .35098(18) .5297(4) .2474(4) .032(3) Uani ? ? 1.00000 ? ? C224 .3544(2) .4610(4) .1961(3) .032(3) Uani ? ? 1.00000 ? ? C225 .3693(2) .3773(4) .2194(3) .029(3) Uani ? ? 1.00000 ? ? C226 .38014(19) .3624(3) .2949(3) .024(2) Uani ? ? 1.00000 ? ? C23 .37435(17) .4798(3) .4861(3) .021(2) Uani ? ? 1.00000 ? ? C24 .33739(16) .5324(3) .5054(3) .021(2) Uani ? ? 1.00000 ? ? C241 .2910(2) .5253(4) .4731(3) .027(3) Uani ? ? 1.00000 ? ? N241 .25376(19) .5233(4) .4486(3) .041(3) Uani ? ? 1.00000 ? ? C242 .3443(2) .6047(4) .5565(3) .025(2) Uani ? ? 1.00000 ? ? N242 .3510(2) .6650(3) .5957(3) .037(3) Uani ? ? 1.00000 ? ? C31 .36779(15) .7042(3) .7708(3) .0200(19) Uani ? ? 1.00000 ? ? C311 .38859(15) .6167(3) .7582(3) .021(2) Uani ? ? 1.00000 ? ? N311 .40434(14) .5468(3) .7512(3) .029(2) Uani ? ? 1.00000 ? ? C312 .38697(18) .7746(3) .7250(3) .025(2) Uani ? ? 1.00000 ? ? N322 .40101(19) .8325(3) .6886(3) .036(3) Uani ? ? 1.00000 ? ? C32 .34991(16) .7239(3) .8468(3) .020(2) Uani ? ? 1.00000 ? ? C321 .36603(17) .8010(3) .8926(3) .021(2) Uani ? ? 1.00000 ? ? C322 .41111(18) .8358(4) .8821(3) .026(2) Uani ? ? 1.00000 ? ? C323 .4275(2) .9049(4) .9275(3) .031(3) Uani ? ? 1.00000 ? ? C324 .3995(2) .9401(4) .9833(3) .034(3) Uani ? ? 1.00000 ? ? C325 .3552(2) .9050(4) .9952(4) .035(3) Uani ? ? 1.00000 ? ? C326 .3389(2) .8356(4) .9506(3) .028(3) Uani ? ? 1.00000 ? ? C33 .31621(17) .6590(3) .8705(3) .020(2) Uani ? ? 1.00000 ? ? C34 .30459(17) .6111(3) .9327(3) .023(2) Uani ? ? 1.00000 ? ? C341 .33191(18) .6107(3) 1.0006(4) .027(2) Uani ? ? 1.00000 ? ? N341 .3525(2) .6116(4) 1.0558(3) .040(3) Uani ? ? 1.00000 ? ? C342 .2610(2) .5614(4) .9338(3) .029(3) Uani ? ? 1.00000 ? ? N342 .2267(2) .5234(4) .9344(3) .042(3) Uani ? ? 1.00000 ? ? H122 .29016 .35809 .83877 .03500 Uiso ? ? 1.00000 ? ? H123 .27471 .35767 .96873 .04500 Uiso ? ? 1.00000 ? ? H124 .33699 .35266 1.05522 .05100 Uiso ? ? 1.00000 ? ? H125 .41428 .35353 1.01170 .05200 Uiso ? ? 1.00000 ? ? H126 .43018 .35734 .88152 .04400 Uiso ? ? 1.00000 ? ? H222 .35905 .56364 .35843 .03500 Uiso ? ? 1.00000 ? ? H223 .34102 .58763 .23095 .04000 Uiso ? ? 1.00000 ? ? H224 .34657 .47159 .14437 .03900 Uiso ? ? 1.00000 ? ? H225 .37192 .32872 .18369 .03600 Uiso ? ? 1.00000 ? ? H226 .39030 .30410 .31100 .03000 Uiso ? ? 1.00000 ? ? H322 .43102 .81151 .84349 .03300 Uiso ? ? 1.00000 ? ? H323 .45859 .92785 .91944 .03900 Uiso ? ? 1.00000 ? ? H324 .41105 .98823 1.01374 .04300 Uiso ? ? 1.00000 ? ? H325 .33564 .92877 1.03472 .04400 Uiso ? ? 1.00000 ? ? H326 .30818 .81108 .95974 .03500 Uiso ? ? 1.00000 ? ? C101 .4853(2) .5748(4) .5318(3) .029(3) Uani ? ? 1.00000 ? ? C1011 .4772(2) .6370(5) .5971(4) .044(4) Uani ? ? 1.00000 ? ? C102 .4706(2) .5872(4) .4555(4) .030(3) Uani ? ? 1.00000 ? ? C1021 .4424(2) .6656(4) .4275(4) .038(3) Uani ? ? 1.00000 ? ? C103 .49001(18) .5149(4) .4125(3) .027(3) Uani ? ? 1.00000 ? ? C1031 .4864(2) .5023(4) .3283(3) .031(3) Uani ? ? 1.00000 ? ? C104 .51855(18) .4613(4) .4604(3) .027(3) Uani ? ? 1.00000 ? ? C1041 .5484(2) .3838(4) .4351(3) .034(3) Uani ? ? 1.00000 ? ? C105 .51547(19) .4969(4) .5340(3) .029(3) Uani ? ? 1.00000 ? ? C1051 .5407(2) .4660(5) .6023(4) .040(3) Uani ? ? 1.00000 ? ? C201 .3586(2) .0858(3) .6561(3) .026(2) Uani ? ? 1.00000 ? ? C2011 .3767(3) .0491(4) .5835(4) .038(3) Uani ? ? 1.00000 ? ? C202 .3115(2) .1211(3) .6683(3) .026(2) Uani ? ? 1.00000 ? ? C2021 .2722(3) .1242(4) .6125(4) .043(4) Uani ? ? 1.00000 ? ? C203 .30735(17) .1431(3) .7462(4) .025(2) Uani ? ? 1.00000 ? ? C2031 .2633(2) .1716(4) .7846(4) .039(3) Uani ? ? 1.00000 ? ? C204 .35242(19) .1250(3) .7810(3) .026(2) Uani ? ? 1.00000 ? ? C2041 .3623(2) .1288(4) .8639(3) .036(3) Uani ? ? 1.00000 ? ? C205 .38294(19) .0874(3) .7257(3) .025(2) Uani ? ? 1.00000 ? ? C2051 .4312(2) .0523(4) .7401(4) .036(3) Uani ? ? 1.00000 ? ? C301 .23298(18) .7235(3) .6875(4) .028(2) Uani ? ? 1.00000 ? ? C3011 .2215(2) .6687(4) .6194(4) .040(3) Uani ? ? 1.00000 ? ? C302 .26031(18) .8015(3) .6897(3) .025(2) Uani ? ? 1.00000 ? ? C3021 .2842(2) .8471(4) .6244(4) .037(3) Uani ? ? 1.00000 ? ? C303 .26043(18) .8331(3) .7666(3) .027(2) Uani ? ? 1.00000 ? ? C3031 .2823(2) .9211(3) .7894(4) .033(3) Uani ? ? 1.00000 ? ? C304 .23078(18) .7762(3) .8103(3) .025(2) Uani ? ? 1.00000 ? ? C3041 .2172(2) .7893(4) .8913(3) .031(3) Uani ? ? 1.00000 ? ? C305 .21437(16) .7065(3) .7630(4) .029(3) Uani ? ? 1.00000 ? ? C3051 .1791(2) .6360(4) .7807(4) .037(3) Uani ? ? 1.00000 ? ? C011 .5057(4) .2023(7) .5896(6) .081(7) Uani ? ? 1.00000 ? ? C012 .5446(4) .1594(7) .6333(7) .087(8) Uani ? ? 1.00000 ? ? O012 .5422(4) .0811(6) .6510(6) .125(7) Uani ? ? 1.00000 ? ? C013 .5857(5) .2111(9) .6570(9) .115(11) Uani ? ? 1.00000 ? ? C021 .5153(4) .8792(8) .5699(7) .093(8) Uani ? ? 1.00000 ? ? C022 .5472(4) .8478(6) .6321(7) .071(6) Uani ? ? 1.00000 ? ? O022 .5827(3) .8081(6) .6203(6) .109(7) Uani ? ? 1.00000 ? ? C023 .5316(4) .8667(8) .7074(7) .087(8) Uani ? ? 1.00000 ? ? C031 .1750(7) .3713(12) .8008(11) .164(7) Uiso ? ? 1.00000 ? ? C032 .1536(6) .3308(14) .8648(12) .212(11) Uiso ? ? 1.00000 ? ? O032 .1737(7) .2640(13) .8975(10) .246(8) Uiso ? ? 1.00000 ? ? C033 .1172(14) .382(3) .906(2) .45(3) Uiso ? ? 1.00000 ? ? H1011a .45167 .67641 .58511 .06800 Uiso ? ? 1.00000 ? ? H1011b .46798 .60167 .63989 .06800 Uiso ? ? 1.00000 ? ? H1011c .50418 .66999 .60768 .06800 Uiso ? ? 1.00000 ? ? H1021a .43619 .65710 .37450 .05800 Uiso ? ? 1.00000 ? ? H1021b .41339 .66851 .45327 .05800 Uiso ? ? 1.00000 ? ? H1021c .45965 .71963 .43346 .05800 Uiso ? ? 1.00000 ? ? H1031a .51454 .47811 .30974 .04700 Uiso ? ? 1.00000 ? ? H1031b .46097 .46248 .31767 .04700 Uiso ? ? 1.00000 ? ? H1031c .48005 .55875 .30519 .04700 Uiso ? ? 1.00000 ? ? H1041a .57812 .40784 .42117 .05300 Uiso ? ? 1.00000 ? ? H1041b .55188 .34534 .47686 .05300 Uiso ? ? 1.00000 ? ? H1041c .53472 .35485 .39157 .05300 Uiso ? ? 1.00000 ? ? H1051a .54512 .40217 .60297 .06300 Uiso ? ? 1.00000 ? ? H1051b .57070 .49369 .60832 .06300 Uiso ? ? 1.00000 ? ? H1051c .52344 .48173 .64660 .06300 Uiso ? ? 1.00000 ? ? H2011a .38806 -.00953 .59358 .06100 Uiso ? ? 1.00000 ? ? H2011b .35066 .04541 .55003 .06100 Uiso ? ? 1.00000 ? ? H2011c .40198 .08541 .56435 .06100 Uiso ? ? 1.00000 ? ? H2021a .28258 .10688 .56360 .06500 Uiso ? ? 1.00000 ? ? H2021b .24724 .08490 .62744 .06500 Uiso ? ? 1.00000 ? ? H2021c .25971 .18362 .60909 .06500 Uiso ? ? 1.00000 ? ? H2031a .27350 .21294 .82221 .05700 Uiso ? ? 1.00000 ? ? H2031b .24602 .20359 .74720 .05700 Uiso ? ? 1.00000 ? ? H2031c .24761 .12217 .80757 .05700 Uiso ? ? 1.00000 ? ? H2041a .35889 .07163 .88623 .05500 Uiso ? ? 1.00000 ? ? H2041b .39335 .15047 .87275 .05500 Uiso ? ? 1.00000 ? ? H2041c .34115 .16971 .88712 .05500 Uiso ? ? 1.00000 ? ? H2051a .44655 .09130 .77396 .05700 Uiso ? ? 1.00000 ? ? H2051b .42871 -.00570 .76103 .05700 Uiso ? ? 1.00000 ? ? H2051c .44842 .05038 .69351 .05700 Uiso ? ? 1.00000 ? ? H3011a .20687 .61364 .63359 .06100 Uiso ? ? 1.00000 ? ? H3011b .20132 .70037 .58625 .06100 Uiso ? ? 1.00000 ? ? H3011c .24961 .65497 .59238 .06100 Uiso ? ? 1.00000 ? ? H3021a .31063 .87993 .64340 .05900 Uiso ? ? 1.00000 ? ? H3021b .29504 .80346 .58975 .05900 Uiso ? ? 1.00000 ? ? H3021c .26304 .88704 .59931 .05900 Uiso ? ? 1.00000 ? ? H3031a .31534 .91365 .79424 .05200 Uiso ? ? 1.00000 ? ? H3031b .27627 .96492 .75130 .05200 Uiso ? ? 1.00000 ? ? H3031c .26926 .93967 .83523 .05200 Uiso ? ? 1.00000 ? ? H3041a .18602 .81084 .89923 .04800 Uiso ? ? 1.00000 ? ? H3041b .23825 .83017 .91445 .04800 Uiso ? ? 1.00000 ? ? H3041c .21952 .73262 .91682 .04800 Uiso ? ? 1.00000 ? ? H3051a .16549 .65731 .82603 .05700 Uiso ? ? 1.00000 ? ? H3051b .15715 .64133 .74071 .05700 Uiso ? ? 1.00000 ? ? H3051c .19387 .57972 .78795 .05700 Uiso ? ? 1.00000 ? ? H011a .50596 .26616 .58405 .11700 Uiso ? ? 1.00000 ? ? H011b .50458 .17798 .53931 .11700 Uiso ? ? 1.00000 ? ? H011c .47580 .18802 .61299 .11700 Uiso ? ? 1.00000 ? ? H013a .60817 .18087 .68655 .17200 Uiso ? ? 1.00000 ? ? H013b .60228 .24163 .61627 .17200 Uiso ? ? 1.00000 ? ? H013c .57573 .26355 .68616 .17200 Uiso ? ? 1.00000 ? ? H021a .52861 .87343 .52060 .14000 Uiso ? ? 1.00000 ? ? H021b .48542 .85010 .57003 .14000 Uiso ? ? 1.00000 ? ? H021c .51017 .94186 .57429 .14000 Uiso ? ? 1.00000 ? ? H023a .54644 .82638 .74289 .12800 Uiso ? ? 1.00000 ? ? H023b .54341 .92741 .72293 .12800 Uiso ? ? 1.00000 ? ? H023c .49861 .86857 .71453 .12800 Uiso ? ? 1.00000 ? ? H031a .18096 .33126 .76711 .25100 Uiso ? ? 1.00000 ? ? H031b .15647 .41593 .77877 .25100 Uiso ? ? 1.00000 ? ? H031c .20479 .39599 .81531 .25100 Uiso ? ? 1.00000 ? ? H033a .12483 .43960 .90392 .42100 Uiso ? ? 1.00000 ? ? H033b .08821 .37342 .88390 .42100 Uiso ? ? 1.00000 ? ? H033c .11705 .36524 .95770 .42100 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 .01898(14) .01908(14) .01710(14) -.00221(13) .00210(16) -.00105(15) Ru2 .02428(16) .01305(13) .01599(14) -.00161(13) -.00261(16) .00116(14) Ru3 .01932(14) .01548(13) .01973(15) .00220(13) -.00048(15) -.00129(14) C11 .025(2) .019(2) .019(2) -.0015(17) -.0011(18) .0025(17) C111 .019(2) .019(2) .023(2) -.0016(17) -.0016(18) -.0059(18) N111 .022(2) .0199(18) .0178(19) -.0018(15) .0012(16) -.0026(16) C112 .034(2) .022(2) .023(3) -.0005(18) -.006(2) -.0009(18) N112 .045(3) .034(3) .046(3) .005(2) -.019(3) -.003(2) C12 .025(2) .0143(17) .017(2) -.0022(14) -.0017(17) -.0015(16) C121 .036(3) .015(2) .018(2) -.0043(19) -.002(2) .0026(17) C122 .039(3) .025(2) .021(2) .001(2) .001(2) .000(2) C123 .052(4) .033(3) .022(3) -.003(3) .010(3) -.001(2) C124 .063(4) .040(3) .019(2) -.014(3) .002(3) -.002(3) C125 .054(4) .048(4) .023(3) -.015(3) -.011(3) -.002(3) C126 .040(3) .036(3) .025(3) -.012(3) -.007(2) -.003(2) C13 .025(2) .017(2) .017(2) -.0031(16) .0016(18) .0006(16) C14 .024(2) .0170(19) .022(2) -.0019(16) -.001(2) .0020(18) C141 .021(2) .023(2) .021(2) -.0001(17) -.0014(17) .0008(18) N141 .0205(17) .0192(16) .021(2) .0019(14) -.0003(16) -.0013(15) C142 .039(3) .023(2) .031(3) .004(2) -.007(3) -.000(2) N142 .057(4) .039(3) .055(4) .001(3) -.029(3) -.003(3) C21 .023(2) .022(2) .019(2) .0001(18) -.0016(19) .0014(18) C211 .026(2) .017(2) .021(2) .0011(17) -.0042(19) -.0028(18) N211 .027(2) .0165(17) .022(2) -.0006(15) -.0050(17) -.0007(16) C212 .034(3) .027(2) .021(2) .001(2) -.004(2) -.003(2) N212 .043(3) .042(3) .034(3) .013(2) -.003(2) -.012(2) C22 .020(2) .020(2) .020(2) -.0024(17) .0017(18) .0016(18) C221 .021(2) .024(2) .018(2) -.0039(18) .0011(18) .0031(18) C222 .034(3) .026(2) .024(2) .002(2) .003(2) .004(2) C223 .036(3) .037(3) .024(2) .002(2) -.001(3) .014(3) C224 .037(3) .041(3) .017(2) -.003(2) -.001(2) .008(3) C225 .031(3) .036(3) .020(2) -.005(2) -.001(2) .000(2) C226 .027(2) .024(2) .021(2) -.0047(19) -.001(2) -.0002(19) C23 .025(2) .020(2) .018(2) -.0027(17) .0008(18) .0016(17) C24 .025(2) .021(2) .018(2) -.0007(17) .004(2) .001(2) C241 .029(3) .026(2) .027(3) .004(2) .001(2) -.003(2) N241 .032(3) .047(3) .045(3) .003(2) -.008(2) -.008(3) C242 .028(3) .026(2) .022(2) .003(2) .005(2) -.000(2) N242 .050(3) .030(2) .030(3) .001(2) .005(2) -.007(2) C31 .023(2) .0176(17) .019(2) -.0008(16) .0017(19) -.0003(17) C311 .019(2) .023(2) .020(2) .0006(15) .0010(18) -.0002(19) N311 .027(2) .029(2) .031(2) .0027(16) -.001(2) -.002(2) C312 .029(3) .023(2) .022(2) -.001(2) .002(2) -.003(2) N322 .052(3) .029(2) .027(2) -.011(2) .002(2) .001(2) C32 .019(2) .018(2) .022(2) .0019(16) -.0018(17) -.0001(18) C321 .024(2) .020(2) .019(2) -.0001(18) -.0015(18) .0003(18) C322 .023(2) .031(3) .024(2) -.001(2) -.004(2) .002(2) C323 .033(3) .028(3) .033(3) -.010(2) -.007(2) .000(2) C324 .043(3) .024(2) .036(3) -.005(2) -.013(3) -.004(2) C325 .040(3) .030(3) .034(3) -.001(2) -.001(3) -.006(3) C326 .030(3) .027(2) .026(3) .002(2) -.003(2) -.004(2) C33 .020(2) .017(2) .021(2) .0031(16) .0013(18) -.0027(17) C34 .023(2) .023(2) .022(2) .0010(18) .0014(19) .0024(19) C341 .026(2) .028(2) .029(2) -.0009(18) .003(2) .005(2) N341 .037(3) .049(3) .034(3) -.001(2) -.001(2) .012(3) C342 .030(3) .029(3) .027(3) -.004(2) .003(2) .000(2) N342 .040(3) .039(3) .047(3) -.010(2) .008(3) .003(3) C101 .030(3) .025(3) .033(3) -.012(2) .008(2) -.007(2) C1011 .039(3) .042(3) .051(4) -.019(3) .015(3) -.021(3) C102 .030(3) .026(2) .035(3) -.009(2) .014(2) -.000(2) C1021 .041(3) .025(3) .049(4) -.001(2) .019(3) .007(3) C103 .022(2) .029(3) .030(3) -.007(2) .008(2) .001(2) C1031 .028(3) .040(3) .027(3) -.000(2) .007(2) .006(2) C104 .020(2) .033(3) .027(3) -.003(2) .004(2) -.001(2) C1041 .028(3) .043(3) .030(3) .008(2) .000(2) -.004(3) C105 .023(2) .042(3) .022(3) -.007(2) .004(2) -.006(2) C1051 .027(3) .061(4) .031(3) -.006(3) -.003(2) -.003(3) C201 .034(3) .017(2) .027(3) -.005(2) .003(2) -.001(2) C2011 .064(4) .020(2) .029(3) -.004(3) .009(3) -.006(2) C202 .032(3) .018(2) .026(3) -.0056(19) -.007(2) .0035(19) C2021 .056(4) .027(3) .046(4) -.008(3) -.021(3) .001(3) C203 .032(2) .0164(18) .027(2) -.0050(16) .004(2) .003(2) C2031 .038(3) .025(2) .052(4) -.006(2) .006(3) .005(3) C204 .037(3) .016(2) .025(2) -.0034(18) -.000(2) .0050(19) C2041 .056(4) .030(3) .022(3) -.004(3) -.008(3) .005(2) C205 .032(3) .014(2) .031(3) .0009(18) -.005(2) .0038(19) C2051 .034(3) .029(3) .045(4) .006(2) -.002(3) .008(3) C301 .028(2) .024(2) .033(3) .006(2) -.011(2) -.003(2) C3011 .043(3) .034(3) .042(4) .008(3) -.018(3) -.011(3) C302 .028(2) .021(2) .027(2) .0070(18) -.005(2) .001(2) C3021 .052(4) .031(3) .028(3) .008(3) -.003(3) .006(2) C303 .032(2) .0169(19) .031(3) .0074(17) -.002(2) -.000(2) C3031 .045(3) .016(2) .039(3) .004(2) -.005(3) .001(2) C304 .024(2) .022(2) .030(3) .0083(19) -.002(2) -.002(2) C3041 .029(3) .032(3) .032(3) .009(2) .005(2) -.002(2) C305 .022(2) .025(2) .040(4) .0062(17) -.002(2) -.004(2) C3051 .027(3) .035(3) .049(4) -.001(2) -.004(3) -.004(3) C011 .096(8) .082(7) .065(6) .012(6) .009(6) .003(6) C012 .105(9) .061(6) .095(8) .002(6) .052(7) .001(6) O012 .159(8) .075(5) .141(8) .013(5) .066(7) .034(6) C013 .116(11) .097(10) .132(12) -.011(8) .031(9) .011(9) C021 .088(8) .078(7) .112(9) -.032(6) -.018(7) .023(7) C022 .070(6) .045(5) .097(8) -.011(4) -.000(6) .019(5) O022 .081(5) .091(6) .153(9) .016(5) .016(5) -.017(6) C023 .066(6) .118(9) .078(7) .013(6) .012(5) .026(7) # 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 N111 . . 2.044(4) ? Ru1 C21 . . 2.226(5) ? Ru1 C22 . . 2.155(5) ? Ru1 C23 . . 1.975(5) ? Ru1 C101 . . 2.171(6) ? Ru1 C102 . . 2.198(6) ? Ru1 C103 . . 2.216(6) ? Ru1 C104 . . 2.283(5) ? Ru1 C105 . . 2.235(5) ? Ru2 C11 . . 2.234(5) ? Ru2 C12 . . 2.159(4) ? Ru2 C13 . . 1.980(5) ? Ru2 N211 . . 2.074(4) ? Ru2 C201 . . 2.247(5) ? Ru2 C202 . . 2.172(5) ? Ru2 C203 . . 2.191(5) ? Ru2 C204 . . 2.219(5) ? Ru2 C205 . . 2.298(5) ? Ru3 N141 . . 2.031(4) ? Ru3 C31 . . 2.198(4) ? Ru3 C32 . . 2.171(5) ? Ru3 C33 . . 1.969(5) ? Ru3 C301 . . 2.270(6) ? Ru3 C302 . . 2.305(5) ? Ru3 C303 . . 2.196(5) ? Ru3 C304 . . 2.174(5) ? Ru3 C305 . . 2.188(5) ? C11 C111 . . 1.432(7) ? C11 C112 . . 1.439(7) ? C11 C12 . . 1.466(7) ? C111 N111 . . 1.149(7) ? C112 N112 . . 1.139(8) ? C12 C121 . . 1.492(7) ? C12 C13 . . 1.422(7) ? C121 C122 . . 1.383(8) ? C121 C126 . . 1.400(8) ? C122 C123 . . 1.394(8) ? C122 H122 . . .960 ? C123 C124 . . 1.386(9) ? C123 H123 . . .962 ? C124 C125 . . 1.372(10) ? C124 H124 . . .957 ? C125 C126 . . 1.392(9) ? C125 H125 . . .963 ? C126 H126 . . .964 ? C13 C14 . . 1.347(7) ? C14 C141 . . 1.432(7) ? C14 C142 . . 1.442(8) ? C141 N141 . . 1.143(6) ? C142 N142 . . 1.133(9) ? C21 C211 . . 1.433(7) ? C21 C212 . . 1.439(7) ? C21 C22 . . 1.475(7) ? C211 N211 . . 1.149(7) ? C212 N212 . . 1.153(8) ? C22 C221 . . 1.486(7) ? C22 C23 . . 1.427(7) ? C221 C222 . . 1.406(7) ? C221 C226 . . 1.386(7) ? C222 C223 . . 1.391(9) ? C222 H222 . . .959 ? C223 C224 . . 1.376(8) ? C223 H223 . . .955 ? C224 C225 . . 1.382(8) ? C224 H224 . . .957 ? C225 C226 . . 1.392(8) ? C225 H225 . . .966 ? C226 H226 . . .960 ? C23 C24 . . 1.358(7) ? C24 C241 . . 1.444(7) ? C24 C242 . . 1.424(7) ? C241 N241 . . 1.149(8) ? C242 N242 . . 1.153(7) ? C31 C311 . . 1.452(6) ? C31 C312 . . 1.436(7) ? C31 C32 . . 1.471(7) ? C311 N311 . . 1.142(6) ? C312 N322 . . 1.151(7) ? C32 C321 . . 1.483(7) ? C32 C33 . . 1.429(7) ? C321 C322 . . 1.399(7) ? C321 C326 . . 1.387(7) ? C322 C323 . . 1.390(8) ? C322 H322 . . .960 ? C323 C324 . . 1.375(9) ? C323 H323 . . .962 ? C324 C325 . . 1.385(9) ? C324 H324 . . .957 ? C325 C326 . . 1.385(8) ? C325 H325 . . .963 ? C326 H326 . . .963 ? C33 C34 . . 1.356(7) ? C34 C341 . . 1.434(8) ? C34 C342 . . 1.448(8) ? C341 N341 . . 1.143(8) ? C342 N342 . . 1.130(8) ? C101 C1011 . . 1.502(9) ? C101 C102 . . 1.430(9) ? C101 C105 . . 1.447(8) ? C1011 H1011a . . .959 ? C1011 H1011b . . .962 ? C1011 H1011c . . .932 ? C102 C1021 . . 1.504(8) ? C102 C103 . . 1.433(8) ? C1021 H1021a . . .966 ? C1021 H1021b . . .946 ? C1021 H1021c . . .951 ? C103 C1031 . . 1.509(8) ? C103 C104 . . 1.424(8) ? C1031 H1031a . . .939 ? C1031 H1031b . . .956 ? C1031 H1031c . . .955 ? C104 C1041 . . 1.503(8) ? C104 C105 . . 1.412(8) ? C1041 H1041a . . .953 ? C1041 H1041b . . .944 ? C1041 H1041c . . .967 ? C105 C1051 . . 1.485(9) ? C1051 H1051a . . .961 ? C1051 H1051b . . .955 ? C1051 H1051c . . .957 ? C201 C2011 . . 1.491(8) ? C201 C202 . . 1.459(8) ? C201 C205 . . 1.418(8) ? C2011 H2011a . . .950 ? C2011 H2011b . . .953 ? C2011 H2011c . . .964 ? C202 C2021 . . 1.496(9) ? C202 C203 . . 1.426(8) ? C2021 H2021a . . .953 ? C2021 H2021b . . .959 ? C2021 H2021c . . .958 ? C203 C2031 . . 1.492(8) ? C203 C204 . . 1.451(7) ? C2031 H2031a . . .954 ? C2031 H2031b . . .955 ? C2031 H2031c . . .954 ? C204 C2041 . . 1.499(8) ? C204 C205 . . 1.426(8) ? C2041 H2041a . . .947 ? C2041 H2041b . . .955 ? C2041 H2041c . . .952 ? C205 C2051 . . 1.494(8) ? C2051 H2051a . . .945 ? C2051 H2051b . . .944 ? C2051 H2051c . . .962 ? C301 C3011 . . 1.495(9) ? C301 C302 . . 1.401(7) ? C301 C305 . . 1.463(9) ? C3011 H3011a . . .956 ? C3011 H3011b . . .949 ? C3011 H3011c . . .955 ? C302 C3021 . . 1.506(8) ? C302 C303 . . 1.445(8) ? C3021 H3021a . . .960 ? C3021 H3021b . . .949 ? C3021 H3021c . . .957 ? C303 C3031 . . 1.508(7) ? C303 C304 . . 1.428(7) ? C3031 H3031a . . .953 ? C3031 H3031b . . .955 ? C3031 H3031c . . .937 ? C304 C3041 . . 1.502(8) ? C304 C305 . . 1.417(8) ? C3041 H3041a . . .955 ? C3041 H3041b . . .949 ? C3041 H3041c . . .962 ? C305 C3051 . . 1.490(8) ? C3051 H3051a . . .947 ? C3051 H3051b . . .949 ? C3051 H3051c . . .949 ? C011 C012 . . 1.498(17) ? C011 H011a . . .959 ? C011 H011b . . .964 ? C011 H011c . . .972 ? C012 O012 . . 1.212(14) ? C012 C013 . . 1.46(2) ? C013 H013a . . .943 ? C013 H013b . . .976 ? C013 H013c . . .980 ? C021 C022 . . 1.506(17) ? C021 H021a . . .957 ? C021 H021b . . .956 ? C021 H021c . . .950 ? C022 O022 . . 1.192(13) ? C022 C023 . . 1.436(16) ? C023 H023a . . .968 ? C023 H023b . . 1.005 ? C023 H023c . . .949 ? C031 C032 . . 1.42(3) ? C031 H031a . . .86 ? C031 H031b . . .937 ? C031 H031c . . .960 ? C032 O032 . . 1.29(3) ? C032 C033 . . 1.48(5) ? C033 H033a . . .89 ? C033 H033b . . .92 ? C033 H033c . . .95 ? 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 N111 Ru1 C21 . . . 88.42(17) ? N111 Ru1 C22 . . . 111.08(17) ? N111 Ru1 C23 . . . 91.88(18) ? N111 Ru1 C101 . . . 93.7(2) ? N111 Ru1 C102 . . . 130.3(2) ? N111 Ru1 C103 . . . 148.44(18) ? N111 Ru1 C104 . . . 114.58(19) ? N111 Ru1 C105 . . . 86.55(18) ? C21 Ru1 C22 . . . 39.31(18) ? C21 Ru1 C23 . . . 69.07(19) ? C21 Ru1 C101 . . . 172.3(2) ? C21 Ru1 C102 . . . 141.1(2) ? C21 Ru1 C103 . . . 111.7(2) ? C21 Ru1 C104 . . . 109.7(2) ? C21 Ru1 C105 . . . 134.7(2) ? C22 Ru1 C23 . . . 40.12(19) ? C22 Ru1 C101 . . . 144.9(2) ? C22 Ru1 C102 . . . 109.3(2) ? C22 Ru1 C103 . . . 99.4(2) ? C22 Ru1 C104 . . . 122.4(2) ? C22 Ru1 C105 . . . 158.7(2) ? C23 Ru1 C101 . . . 118.2(2) ? C23 Ru1 C102 . . . 101.0(2) ? C23 Ru1 C103 . . . 117.5(2) ? C23 Ru1 C104 . . . 153.5(2) ? C23 Ru1 C105 . . . 156.1(2) ? C101 Ru1 C102 . . . 38.2(2) ? C101 Ru1 C103 . . . 63.3(2) ? C101 Ru1 C104 . . . 62.7(2) ? C101 Ru1 C105 . . . 38.3(2) ? C102 Ru1 C103 . . . 37.9(2) ? C102 Ru1 C104 . . . 62.5(2) ? C102 Ru1 C105 . . . 63.2(2) ? C103 Ru1 C104 . . . 36.9(2) ? C103 Ru1 C105 . . . 61.9(2) ? C104 Ru1 C105 . . . 36.4(2) ? C11 Ru2 C12 . . . 38.95(17) ? C11 Ru2 C13 . . . 68.13(19) ? C11 Ru2 N211 . . . 89.70(17) ? C11 Ru2 C201 . . . 135.85(19) ? C11 Ru2 C202 . . . 171.98(19) ? C11 Ru2 C203 . . . 138.2(2) ? C11 Ru2 C204 . . . 109.26(18) ? C11 Ru2 C205 . . . 109.34(18) ? C12 Ru2 C13 . . . 39.89(18) ? C12 Ru2 N211 . . . 110.43(16) ? C12 Ru2 C201 . . . 159.43(19) ? C12 Ru2 C202 . . . 142.81(19) ? C12 Ru2 C203 . . . 107.79(19) ? C12 Ru2 C204 . . . 99.13(18) ? C12 Ru2 C205 . . . 123.37(18) ? C13 Ru2 N211 . . . 89.07(18) ? C13 Ru2 C201 . . . 155.7(2) ? C13 Ru2 C202 . . . 118.2(2) ? C13 Ru2 C203 . . . 102.45(18) ? C13 Ru2 C204 . . . 120.1(2) ? C13 Ru2 C205 . . . 156.1(2) ? N211 Ru2 C201 . . . 87.49(18) ? N211 Ru2 C202 . . . 95.25(19) ? N211 Ru2 C203 . . . 131.8(2) ? N211 Ru2 C204 . . . 149.26(17) ? N211 Ru2 C205 . . . 114.81(18) ? C201 Ru2 C202 . . . 38.5(2) ? C201 Ru2 C203 . . . 63.3(2) ? C201 Ru2 C204 . . . 62.0(2) ? C201 Ru2 C205 . . . 36.3(2) ? C202 Ru2 C203 . . . 38.1(2) ? C202 Ru2 C204 . . . 63.7(2) ? C202 Ru2 C205 . . . 62.8(2) ? C203 Ru2 C204 . . . 38.4(2) ? C203 Ru2 C205 . . . 62.72(18) ? C204 Ru2 C205 . . . 36.8(2) ? N141 Ru3 C31 . . . 90.02(16) ? N141 Ru3 C32 . . . 109.77(17) ? N141 Ru3 C33 . . . 89.65(18) ? N141 Ru3 C301 . . . 88.03(18) ? N141 Ru3 C302 . . . 115.91(18) ? N141 Ru3 C303 . . . 149.82(18) ? N141 Ru3 C304 . . . 129.28(18) ? N141 Ru3 C305 . . . 93.57(17) ? C31 Ru3 C32 . . . 39.34(19) ? C31 Ru3 C33 . . . 70.0(2) ? C31 Ru3 C301 . . . 135.0(2) ? C31 Ru3 C302 . . . 109.73(18) ? C31 Ru3 C303 . . . 110.73(18) ? C31 Ru3 C304 . . . 140.20(18) ? C31 Ru3 C305 . . . 172.1(2) ? C32 Ru3 C33 . . . 40.00(19) ? C32 Ru3 C301 . . . 159.58(18) ? C32 Ru3 C302 . . . 124.09(18) ? C32 Ru3 C303 . . . 99.96(19) ? C32 Ru3 C304 . . . 109.3(2) ? C32 Ru3 C305 . . . 144.2(2) ? C33 Ru3 C301 . . . 154.8(2) ? C33 Ru3 C302 . . . 154.4(2) ? C33 Ru3 C303 . . . 117.5(2) ? C33 Ru3 C304 . . . 100.3(2) ? C33 Ru3 C305 . . . 117.0(2) ? C301 Ru3 C302 . . . 35.65(18) ? C301 Ru3 C303 . . . 61.8(2) ? C301 Ru3 C304 . . . 62.8(2) ? C301 Ru3 C305 . . . 38.3(2) ? C302 Ru3 C303 . . . 37.4(2) ? C302 Ru3 C304 . . . 62.7(2) ? C302 Ru3 C305 . . . 62.3(2) ? C303 Ru3 C304 . . . 38.1(2) ? C303 Ru3 C305 . . . 63.35(18) ? C304 Ru3 C305 . . . 37.9(2) ? Ru2 C11 C111 . . . 107.2(3) ? Ru2 C11 C112 . . . 113.8(3) ? Ru2 C11 C12 . . . 67.8(2) ? C111 C11 C112 . . . 114.7(4) ? C111 C11 C12 . . . 117.1(4) ? C112 C11 C12 . . . 124.4(4) ? C11 C111 N111 . . . 174.8(5) ? Ru1 N111 C111 . . . 166.9(4) ? C11 C112 N112 . . . 176.6(6) ? Ru2 C12 C11 . . . 73.3(3) ? Ru2 C12 C121 . . . 128.1(3) ? Ru2 C12 C13 . . . 63.3(2) ? C11 C12 C121 . . . 126.1(4) ? C11 C12 C13 . . . 110.2(4) ? C121 C12 C13 . . . 123.6(4) ? C12 C121 C122 . . . 119.2(5) ? C12 C121 C126 . . . 121.8(5) ? C122 C121 C126 . . . 119.0(5) ? C121 C122 C123 . . . 120.5(5) ? C121 C122 H122 . . . 119.5 ? C123 C122 H122 . . . 120.0 ? C122 C123 C124 . . . 120.2(6) ? C122 C123 H123 . . . 119.5 ? C124 C123 H123 . . . 120.2 ? C123 C124 C125 . . . 119.4(6) ? C123 C124 H124 . . . 119.9 ? C125 C124 H124 . . . 120.6 ? C124 C125 C126 . . . 121.0(6) ? C124 C125 H125 . . . 119.6 ? C126 C125 H125 . . . 119.5 ? C121 C126 C125 . . . 119.7(6) ? C121 C126 H126 . . . 119.8 ? C125 C126 H126 . . . 120.5 ? Ru2 C13 C12 . . . 76.9(3) ? Ru2 C13 C14 . . . 142.9(4) ? C12 C13 C14 . . . 140.2(4) ? C13 C14 C141 . . . 122.4(5) ? C13 C14 C142 . . . 120.1(4) ? C141 C14 C142 . . . 117.4(4) ? C14 C141 N141 . . . 179.4(5) ? Ru3 N141 C141 . . . 177.9(4) ? C14 C142 N142 . . . 176.2(6) ? Ru1 C21 C211 . . . 107.8(3) ? Ru1 C21 C212 . . . 114.3(4) ? Ru1 C21 C22 . . . 67.7(3) ? C211 C21 C212 . . . 113.6(4) ? C211 C21 C22 . . . 119.4(4) ? C212 C21 C22 . . . 123.1(5) ? C21 C211 N211 . . . 175.6(5) ? Ru2 N211 C211 . . . 164.0(4) ? C21 C212 N212 . . . 176.6(6) ? Ru1 C22 C21 . . . 72.9(3) ? Ru1 C22 C221 . . . 130.6(3) ? Ru1 C22 C23 . . . 63.1(3) ? C21 C22 C221 . . . 125.4(4) ? C21 C22 C23 . . . 110.9(4) ? C221 C22 C23 . . . 123.7(4) ? C22 C221 C222 . . . 119.2(4) ? C22 C221 C226 . . . 122.4(5) ? C222 C221 C226 . . . 118.3(5) ? C221 C222 C223 . . . 120.3(5) ? C221 C222 H222 . . . 119.7 ? C223 C222 H222 . . . 120.0 ? C222 C223 C224 . . . 120.6(5) ? C222 C223 H223 . . . 119.9 ? C224 C223 H223 . . . 119.5 ? C223 C224 C225 . . . 119.8(5) ? C223 C224 H224 . . . 119.6 ? C225 C224 H224 . . . 120.6 ? C224 C225 C226 . . . 120.1(5) ? C224 C225 H225 . . . 120.3 ? C226 C225 H225 . . . 119.6 ? C221 C226 C225 . . . 121.0(5) ? C221 C226 H226 . . . 119.1 ? C225 C226 H226 . . . 119.9 ? Ru1 C23 C22 . . . 76.7(3) ? Ru1 C23 C24 . . . 144.5(4) ? C22 C23 C24 . . . 137.7(5) ? C23 C24 C241 . . . 124.6(5) ? C23 C24 C242 . . . 119.4(4) ? C241 C24 C242 . . . 115.8(4) ? C24 C241 N241 . . . 177.0(6) ? C24 C242 N242 . . . 177.1(6) ? Ru3 C31 C311 . . . 111.9(3) ? Ru3 C31 C312 . . . 114.9(3) ? Ru3 C31 C32 . . . 69.3(2) ? C311 C31 C312 . . . 114.5(4) ? C311 C31 C32 . . . 117.6(4) ? C312 C31 C32 . . . 120.3(4) ? C31 C311 N311 . . . 177.1(6) ? C31 C312 N322 . . . 177.8(6) ? Ru3 C32 C31 . . . 71.3(3) ? Ru3 C32 C321 . . . 135.3(3) ? Ru3 C32 C33 . . . 62.3(3) ? C31 C32 C321 . . . 123.4(4) ? C31 C32 C33 . . . 111.6(4) ? C321 C32 C33 . . . 125.0(4) ? C32 C321 C322 . . . 119.9(4) ? C32 C321 C326 . . . 121.5(4) ? C322 C321 C326 . . . 118.3(5) ? C321 C322 C323 . . . 120.4(5) ? C321 C322 H322 . . . 119.9 ? C323 C322 H322 . . . 119.7 ? C322 C323 C324 . . . 120.5(5) ? C322 C323 H323 . . . 119.2 ? C324 C323 H323 . . . 120.3 ? C323 C324 C325 . . . 119.6(5) ? C323 C324 H324 . . . 119.7 ? C325 C324 H324 . . . 120.7 ? C324 C325 C326 . . . 120.1(6) ? C324 C325 H325 . . . 120.0 ? C326 C325 H325 . . . 119.9 ? C321 C326 C325 . . . 121.1(5) ? C321 C326 H326 . . . 119.4 ? C325 C326 H326 . . . 119.5 ? Ru3 C33 C32 . . . 77.7(3) ? Ru3 C33 C34 . . . 141.6(4) ? C32 C33 C34 . . . 139.7(5) ? C33 C34 C341 . . . 123.6(5) ? C33 C34 C342 . . . 119.4(5) ? C341 C34 C342 . . . 116.9(5) ? C34 C341 N341 . . . 177.8(6) ? C34 C342 N342 . . . 179.2(6) ? Ru1 C101 C1011 . . . 126.8(4) ? Ru1 C101 C102 . . . 71.9(3) ? Ru1 C101 C105 . . . 73.2(3) ? C1011 C101 C102 . . . 127.3(5) ? C1011 C101 C105 . . . 124.6(5) ? C102 C101 C105 . . . 107.6(5) ? C101 C1011 H1011a . . . 109.0 ? C101 C1011 H1011b . . . 108.2 ? C101 C1011 H1011c . . . 110.8 ? H1011a C1011 H1011b . . . 107.7 ? H1011a C1011 H1011c . . . 110.3 ? H1011b C1011 H1011c . . . 110.8 ? Ru1 C102 C101 . . . 69.9(3) ? Ru1 C102 C1021 . . . 126.2(4) ? Ru1 C102 C103 . . . 71.7(3) ? C101 C102 C1021 . . . 124.7(5) ? C101 C102 C103 . . . 107.1(5) ? C1021 C102 C103 . . . 128.0(6) ? C102 C1021 H1021a . . . 108.5 ? C102 C1021 H1021b . . . 110.2 ? C102 C1021 H1021c . . . 110.3 ? H1021a C1021 H1021b . . . 108.5 ? H1021a C1021 H1021c . . . 108.2 ? H1021b C1021 H1021c . . . 111.1 ? Ru1 C103 C102 . . . 70.4(3) ? Ru1 C103 C1031 . . . 127.3(4) ? Ru1 C103 C104 . . . 74.1(3) ? C102 C103 C1031 . . . 126.5(5) ? C102 C103 C104 . . . 109.0(5) ? C1031 C103 C104 . . . 124.1(5) ? C103 C1031 H1031a . . . 109.7 ? C103 C1031 H1031b . . . 109.0 ? C103 C1031 H1031c . . . 109.1 ? H1031a C1031 H1031b . . . 109.9 ? H1031a C1031 H1031c . . . 110.5 ? H1031b C1031 H1031c . . . 108.7 ? Ru1 C104 C103 . . . 69.0(3) ? Ru1 C104 C1041 . . . 128.9(4) ? Ru1 C104 C105 . . . 70.0(3) ? C103 C104 C1041 . . . 125.2(5) ? C103 C104 C105 . . . 107.8(5) ? C1041 C104 C105 . . . 127.0(5) ? C104 C1041 H1041a . . . 107.0 ? C104 C1041 H1041b . . . 107.0 ? C104 C1041 H1041c . . . 110.8 ? H1041a C1041 H1041b . . . 109.7 ? H1041a C1041 H1041c . . . 108.7 ? H1041b C1041 H1041c . . . 113.4 ? Ru1 C105 C101 . . . 68.5(3) ? Ru1 C105 C104 . . . 73.6(3) ? Ru1 C105 C1051 . . . 126.7(4) ? C101 C105 C104 . . . 108.4(5) ? C101 C105 C1051 . . . 124.0(5) ? C104 C105 C1051 . . . 127.5(5) ? C105 C1051 H1051a . . . 112.3 ? C105 C1051 H1051b . . . 113.0 ? C105 C1051 H1051c . . . 110.2 ? H1051a C1051 H1051b . . . 108.2 ? H1051a C1051 H1051c . . . 107.5 ? H1051b C1051 H1051c . . . 105.3 ? Ru2 C201 C2011 . . . 126.7(4) ? Ru2 C201 C202 . . . 68.0(3) ? Ru2 C201 C205 . . . 73.8(3) ? C2011 C201 C202 . . . 125.5(5) ? C2011 C201 C205 . . . 126.1(5) ? C202 C201 C205 . . . 108.3(5) ? C201 C2011 H2011a . . . 107.1 ? C201 C2011 H2011b . . . 106.9 ? C201 C2011 H2011c . . . 111.0 ? H2011a C2011 H2011b . . . 109.2 ? H2011a C2011 H2011c . . . 109.2 ? H2011b C2011 H2011c . . . 113.2 ? Ru2 C202 C201 . . . 73.5(3) ? Ru2 C202 C2021 . . . 125.9(4) ? Ru2 C202 C203 . . . 71.6(3) ? C201 C202 C2021 . . . 127.0(5) ? C201 C202 C203 . . . 107.7(5) ? C2021 C202 C203 . . . 125.0(5) ? C202 C2021 H2021a . . . 111.2 ? C202 C2021 H2021b . . . 110.7 ? C202 C2021 H2021c . . . 110.4 ? H2021a C2021 H2021b . . . 108.5 ? H2021a C2021 H2021c . . . 108.0 ? H2021b C2021 H2021c . . . 108.0 ? Ru2 C203 C202 . . . 70.2(3) ? Ru2 C203 C2031 . . . 127.1(3) ? Ru2 C203 C204 . . . 71.9(3) ? C202 C203 C2031 . . . 125.3(5) ? C202 C203 C204 . . . 107.3(5) ? C2031 C203 C204 . . . 127.2(6) ? C203 C2031 H2031a . . . 104.3 ? C203 C2031 H2031b . . . 105.0 ? C203 C2031 H2031c . . . 111.6 ? H2031a C2031 H2031b . . . 108.7 ? H2031a C2031 H2031c . . . 110.2 ? H2031b C2031 H2031c . . . 116.3 ? Ru2 C204 C203 . . . 69.7(3) ? Ru2 C204 C2041 . . . 130.2(4) ? Ru2 C204 C205 . . . 74.6(3) ? C203 C204 C2041 . . . 125.3(5) ? C203 C204 C205 . . . 108.7(5) ? C2041 C204 C205 . . . 125.1(5) ? C204 C2041 H2041a . . . 110.9 ? C204 C2041 H2041b . . . 110.5 ? C204 C2041 H2041c . . . 109.3 ? H2041a C2041 H2041b . . . 109.3 ? H2041a C2041 H2041c . . . 109.3 ? H2041b C2041 H2041c . . . 107.4 ? Ru2 C205 C201 . . . 69.9(3) ? Ru2 C205 C204 . . . 68.6(3) ? Ru2 C205 C2051 . . . 129.2(4) ? C201 C205 C204 . . . 107.9(5) ? C201 C205 C2051 . . . 126.4(5) ? C204 C205 C2051 . . . 125.6(5) ? C205 C2051 H2051a . . . 108.6 ? C205 C2051 H2051b . . . 108.7 ? C205 C2051 H2051c . . . 109.5 ? H2051a C2051 H2051b . . . 110.4 ? H2051a C2051 H2051c . . . 109.1 ? H2051b C2051 H2051c . . . 110.5 ? Ru3 C301 C3011 . . . 127.3(4) ? Ru3 C301 C302 . . . 73.5(3) ? Ru3 C301 C305 . . . 67.9(3) ? C3011 C301 C302 . . . 126.7(6) ? C3011 C301 C305 . . . 124.5(5) ? C302 C301 C305 . . . 108.7(5) ? C301 C3011 H3011a . . . 110.6 ? C301 C3011 H3011b . . . 111.2 ? C301 C3011 H3011c . . . 109.9 ? H3011a C3011 H3011b . . . 109.0 ? H3011a C3011 H3011c . . . 108.3 ? H3011b C3011 H3011c . . . 107.8 ? Ru3 C302 C301 . . . 70.8(3) ? Ru3 C302 C3021 . . . 128.7(4) ? Ru3 C302 C303 . . . 67.2(3) ? C301 C302 C3021 . . . 127.3(5) ? C301 C302 C303 . . . 107.4(5) ? C3021 C302 C303 . . . 125.3(5) ? C302 C3021 H3021a . . . 108.4 ? C302 C3021 H3021b . . . 109.6 ? C302 C3021 H3021c . . . 110.8 ? H3021a C3021 H3021b . . . 108.7 ? H3021a C3021 H3021c . . . 109.9 ? H3021b C3021 H3021c . . . 109.3 ? Ru3 C303 C302 . . . 75.4(3) ? Ru3 C303 C3031 . . . 128.5(4) ? Ru3 C303 C304 . . . 70.1(3) ? C302 C303 C3031 . . . 122.6(5) ? C302 C303 C304 . . . 108.5(4) ? C3031 C303 C304 . . . 128.1(5) ? C303 C3031 H3031a . . . 109.3 ? C303 C3031 H3031b . . . 109.4 ? C303 C3031 H3031c . . . 109.0 ? H3031a C3031 H3031b . . . 108.8 ? H3031a C3031 H3031c . . . 110.3 ? H3031b C3031 H3031c . . . 109.9 ? Ru3 C304 C303 . . . 71.8(3) ? Ru3 C304 C3041 . . . 124.5(4) ? Ru3 C304 C305 . . . 71.6(3) ? C303 C304 C3041 . . . 126.5(5) ? C303 C304 C305 . . . 108.1(5) ? C3041 C304 C305 . . . 125.4(5) ? C304 C3041 H3041a . . . 115.1 ? C304 C3041 H3041b . . . 109.5 ? C304 C3041 H3041c . . . 108.5 ? H3041a C3041 H3041b . . . 108.0 ? H3041a C3041 H3041c . . . 106.9 ? H3041b C3041 H3041c . . . 108.6 ? Ru3 C305 C301 . . . 73.9(3) ? Ru3 C305 C304 . . . 70.5(3) ? Ru3 C305 C3051 . . . 127.9(4) ? C301 C305 C304 . . . 107.2(4) ? C301 C305 C3051 . . . 124.1(5) ? C304 C305 C3051 . . . 128.0(6) ? C305 C3051 H3051a . . . 102.6 ? C305 C3051 H3051b . . . 103.2 ? C305 C3051 H3051c . . . 110.7 ? H3051a C3051 H3051b . . . 109.8 ? H3051a C3051 H3051c . . . 111.3 ? H3051b C3051 H3051c . . . 117.9 ? C012 C011 H011a . . . 118.2 ? C012 C011 H011b . . . 110.1 ? C012 C011 H011c . . . 109.5 ? H011a C011 H011b . . . 106.2 ? H011a C011 H011c . . . 105.6 ? H011b C011 H011c . . . 106.5 ? C011 C012 O012 . . . 120.2(11) ? C011 C012 C013 . . . 121.1(10) ? O012 C012 C013 . . . 118.7(12) ? C012 C013 H013a . . . 116.7 ? C012 C013 H013b . . . 114.9 ? C012 C013 H013c . . . 109.9 ? H013a C013 H013b . . . 107.8 ? H013a C013 H013c . . . 106.6 ? H013b C013 H013c . . . 99.2 ? C022 C021 H021a . . . 113.8 ? C022 C021 H021b . . . 113.2 ? C022 C021 H021c . . . 109.8 ? H021a C021 H021b . . . 108.4 ? H021a C021 H021c . . . 103.0 ? H021b C021 H021c . . . 108.0 ? C021 C022 O022 . . . 122.6(11) ? C021 C022 C023 . . . 115.7(9) ? O022 C022 C023 . . . 121.6(11) ? C022 C023 H023a . . . 110.3 ? C022 C023 H023b . . . 109.2 ? C022 C023 H023c . . . 115.9 ? H023a C023 H023b . . . 103.6 ? H023a C023 H023c . . . 111.4 ? H023b C023 H023c . . . 105.6 ? C032 C031 H031a . . . 110.1 ? C032 C031 H031b . . . 113.1 ? C032 C031 H031c . . . 109.2 ? H031a C031 H031b . . . 108 ? H031a C031 H031c . . . 106.2 ? H031b C031 H031c . . . 109.7 ? C031 C032 O032 . . . 119.8(18) ? C031 C032 C033 . . . 118(2) ? O032 C032 C033 . . . 119(2) ? C032 C033 H033a . . . 108 ? C032 C033 H033b . . . 110 ? C032 C033 H033c . . . 110 ? H033a C033 H033b . . . 110 ? H033a C033 H033c . . . 107 ? H033b C033 H033c . . . 111 ? 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 #-------------------------------------------------------------------------- _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 3216 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 47 _reflns_limit_k_min 0 _reflns_limit_k_max 25 _reflns_limit_l_min 0 _reflns_limit_l_max 29 _reflns_number_observed ? _reflns_d_resolution_high .583 _reflns_d_resolution_low 10.581 _diffrn_reflns_av_sigmaI/netI .122 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 6 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .083 _refine_ls_wR_factor_all .051 _refine_ls_goodness_of_fit_all 1.274 _refine_ls_shift/su_mean .002 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel ? ? ? ? ? ? ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end