# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1632 ######################################## # # # CIF generated by the Xtal System # # # ######################################## data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-06-03 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal ? _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; 'White, Allan H.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_br647 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C59 H40 N4 P2 Ru1' _chemical_formula_moiety ? _chemical_formula_weight 968.02 _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 26.229(3) _cell_length_b 16.301(2) _cell_length_c 23.696(3) _cell_angle_alpha 90.00000 _cell_angle_beta 105.880(2) _cell_angle_gamma 90.00000 _cell_volume 9745(2) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.32 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 5484 _cell_measurement_theta_min 2 _cell_measurement_theta_max 28 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .43 _exptl_crystal_description prism _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .737 _exptl_absorpt_correction_T_max .850 _diffrn_reflns_number 109545 _reflns_number_total 25078 _reflns_Friedel_coverage 0 _reflns_number_gt 13808 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.37 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .026 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 32 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .058 _refine_ls_wR_factor_ref .054 _refine_ls_goodness_of_fit_ref 1.337 _refine_ls_number_reflns 13808 _refine_ls_number_parameters 1160 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .077 _refine_diff_density_min -.802 _refine_diff_density_max 1.936 _refine_ls_extinction_method none _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 472 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 320 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 32 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 16 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 8 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 .991203(14) .84820(2) .128560(15) .02215(17) Uani ? ? 1.00000 ? ? Ru2 .702526(15) .39543(2) .293646(15) .02711(18) Uani ? ? 1.00000 ? ? P11 .99180(5) .76578(7) .20791(5) .0243(6) Uani ? ? 1.00000 ? ? C1111 .93893(16) .6906(3) .20404(17) .023(2) Uani ? ? 1.00000 ? ? C1112 .94681(17) .6082(3) .19176(17) .027(2) Uani ? ? 1.00000 ? ? C1113 .90804(19) .5498(3) .19016(19) .033(2) Uani ? ? 1.00000 ? ? C1114 .86059(18) .5728(3) .19951(19) .034(2) Uani ? ? 1.00000 ? ? C1115 .85127(17) .6548(3) .20957(18) .032(2) Uani ? ? 1.00000 ? ? C1116 .88983(18) .7130(3) .21179(18) .028(2) Uani ? ? 1.00000 ? ? C1121 1.05002(17) .7021(3) .24108(18) .028(2) Uani ? ? 1.00000 ? ? C1122 1.09530(18) .7064(3) .22183(19) .031(2) Uani ? ? 1.00000 ? ? C1123 1.13979(18) .6578(3) .2470(2) .038(3) Uani ? ? 1.00000 ? ? C1124 1.13848(18) .6051(3) .2927(2) .039(3) Uani ? ? 1.00000 ? ? C1125 1.09463(19) .6016(3) .3128(2) .037(3) Uani ? ? 1.00000 ? ? C1126 1.05027(18) .6487(3) .28775(19) .032(2) Uani ? ? 1.00000 ? ? C1131 .98834(17) .8331(3) .26993(18) .025(2) Uani ? ? 1.00000 ? ? C1132 1.02573(18) .8283(3) .3248(2) .031(2) Uani ? ? 1.00000 ? ? C1133 1.0212(2) .8803(3) .36959(18) .035(2) Uani ? ? 1.00000 ? ? C1134 .9823(2) .9382(3) .3608(2) .037(3) Uani ? ? 1.00000 ? ? C1135 .94580(19) .9453(3) .3065(2) .034(3) Uani ? ? 1.00000 ? ? C1136 .94909(18) .8929(3) .26109(18) .032(2) Uani ? ? 1.00000 ? ? P12 .97503(5) .75578(7) .05200(5) .0243(6) Uani ? ? 1.00000 ? ? C1211 .93440(16) .6631(3) .04742(17) .025(2) Uani ? ? 1.00000 ? ? C1212 .94730(18) .5881(3) .02663(18) .031(2) Uani ? ? 1.00000 ? ? C1213 .91281(18) .5223(3) .01961(19) .034(2) Uani ? ? 1.00000 ? ? C1214 .86507(19) .5301(3) .0322(2) .038(3) Uani ? ? 1.00000 ? ? C1215 .85084(17) .6043(3) .05189(19) .034(2) Uani ? ? 1.00000 ? ? C1216 .88549(17) .6703(3) .05947(18) .029(2) Uani ? ? 1.00000 ? ? C1221 1.03812(17) .7203(3) .04306(19) .028(2) Uani ? ? 1.00000 ? ? C1222 1.06770(18) .6619(3) .0814(2) .036(3) Uani ? ? 1.00000 ? ? C1223 1.11970(19) .6454(3) .0823(2) .044(3) Uani ? ? 1.00000 ? ? C1224 1.14260(19) .6862(3) .0440(3) .052(3) Uani ? ? 1.00000 ? ? C1225 1.1140(2) .7425(3) .0059(2) .050(3) Uani ? ? 1.00000 ? ? C1226 1.06212(19) .7599(3) .0048(2) .038(3) Uani ? ? 1.00000 ? ? C1231 .94148(17) .7996(3) -.02004(18) .027(2) Uani ? ? 1.00000 ? ? C1232 .9390(2) .7553(3) -.0714(2) .037(3) Uani ? ? 1.00000 ? ? C1233 .9136(2) .7876(3) -.1253(2) .047(3) Uani ? ? 1.00000 ? ? C1234 .8887(2) .8623(3) -.1292(2) .042(3) Uani ? ? 1.00000 ? ? C1235 .88906(18) .9060(3) -.0796(2) .034(3) Uani ? ? 1.00000 ? ? C1236 .91599(17) .8750(3) -.02481(18) .029(2) Uani ? ? 1.00000 ? ? C11 .91583(17) .8637(2) .11632(17) .025(2) Uani ? ? 1.00000 ? ? C12 .86852(17) .8822(3) .10698(17) .027(2) Uani ? ? 1.00000 ? ? C13 .81744(17) .9109(3) .08937(18) .028(2) Uani ? ? 1.00000 ? ? C14 .80224(17) .9796(3) .05450(18) .029(2) Uani ? ? 1.00000 ? ? C141 .84105(18) 1.0241(3) .03522(19) .034(2) Uani ? ? 1.00000 ? ? N141 .87445(16) 1.0570(3) .02135(19) .047(2) Uani ? ? 1.00000 ? ? C142 .74918(18) 1.0083(3) .0393(2) .034(3) Uani ? ? 1.00000 ? ? N142 .70534(16) 1.0281(3) .02747(18) .048(2) Uani ? ? 1.00000 ? ? C15 .77570(17) .8649(3) .1106(2) .032(2) Uani ? ? 1.00000 ? ? C16 .7341(2) .8294(3) .0735(2) .041(3) Uani ? ? 1.00000 ? ? C161 .7257(2) .8280(3) .0114(2) .050(3) Uani ? ? 1.00000 ? ? N161 .7169(2) .8271(3) -.0390(2) .074(3) Uani ? ? 1.00000 ? ? C162 .6941(2) .7891(3) .0959(2) .052(3) Uani ? ? 1.00000 ? ? N162 .6622(2) .7586(3) .1129(2) .072(3) Uani ? ? 1.00000 ? ? C17 .78317(18) .8610(3) .1726(2) .034(3) Uani ? ? 1.00000 ? ? C18 .7866(2) .8557(3) .2227(2) .042(3) Uani ? ? 1.00000 ? ? C181 .7884(2) .8402(3) .2836(2) .042(3) Uani ? ? 1.00000 ? ? C182 .8167(2) .8913(4) .3272(2) .062(4) Uani ? ? 1.00000 ? ? C183 .8188(3) .8749(4) .3853(2) .076(4) Uani ? ? 1.00000 ? ? C184 .7918(3) .8079(4) .3991(2) .073(4) Uani ? ? 1.00000 ? ? C185 .7633(2) .7581(4) .3560(2) .069(4) Uani ? ? 1.00000 ? ? C186 .7614(2) .7735(4) .2976(2) .059(4) Uani ? ? 1.00000 ? ? C101 1.00295(17) .9795(3) .1074(2) .031(2) Uani ? ? 1.00000 ? ? C102 1.02232(18) .9689(3) .1690(2) .033(2) Uani ? ? 1.00000 ? ? C103 1.06546(17) .9135(3) .1797(2) .032(2) Uani ? ? 1.00000 ? ? C104 1.07261(17) .8895(3) .1251(2) .031(2) Uani ? ? 1.00000 ? ? C105 1.03395(18) .9307(3) .0807(2) .034(3) Uani ? ? 1.00000 ? ? P21 .64453(5) .47277(8) .22221(5) .0297(6) Uani ? ? 1.00000 ? ? C2111 .57720(18) .4379(3) .18479(19) .031(2) Uani ? ? 1.00000 ? ? C2112 .53548(19) .4494(3) .2098(2) .039(3) Uani ? ? 1.00000 ? ? C2113 .4853(2) .4206(3) .1832(2) .049(3) Uani ? ? 1.00000 ? ? C2114 .4752(2) .3802(4) .1299(2) .054(3) Uani ? ? 1.00000 ? ? C2115 .5155(2) .3683(3) .1041(2) .049(3) Uani ? ? 1.00000 ? ? C2116 .56599(19) .3959(3) .1313(2) .041(3) Uani ? ? 1.00000 ? ? C2121 .63171(18) .5733(3) .2508(2) .035(3) Uani ? ? 1.00000 ? ? C2122 .6190(2) .5757(3) .3046(2) .039(3) Uani ? ? 1.00000 ? ? C2123 .6095(2) .6497(3) .3287(2) .052(3) Uani ? ? 1.00000 ? ? C2124 .6124(2) .7220(3) .2995(3) .063(4) Uani ? ? 1.00000 ? ? C2125 .6254(2) .7209(3) .2471(3) .063(4) Uani ? ? 1.00000 ? ? C2126 .6355(2) .6472(3) .2230(2) .047(3) Uani ? ? 1.00000 ? ? C2131 .66814(18) .4987(3) .15777(18) .030(2) Uani ? ? 1.00000 ? ? C2132 .63519(19) .5392(3) .1093(2) .041(3) Uani ? ? 1.00000 ? ? C2133 .6524(2) .5587(3) .0608(2) .044(3) Uani ? ? 1.00000 ? ? C2134 .7027(2) .5382(3) .0597(2) .043(3) Uani ? ? 1.00000 ? ? C2135 .73627(19) .4984(3) .1065(2) .036(3) Uani ? ? 1.00000 ? ? C2136 .71834(18) .4790(3) .15578(19) .032(2) Uani ? ? 1.00000 ? ? P22 .64284(5) .30964(8) .32011(5) .0312(6) Uani ? ? 1.00000 ? ? C2211 .59657(18) .2411(3) .2700(2) .036(3) Uani ? ? 1.00000 ? ? C2212 .59278(18) .2357(3) .2104(2) .035(3) Uani ? ? 1.00000 ? ? C2213 .5587(2) .1807(3) .1747(2) .044(3) Uani ? ? 1.00000 ? ? C2214 .5279(2) .1299(3) .1977(2) .055(3) Uani ? ? 1.00000 ? ? C2215 .5313(2) .1339(4) .2570(3) .068(4) Uani ? ? 1.00000 ? ? C2216 .5657(2) .1885(4) .2930(2) .057(3) Uani ? ? 1.00000 ? ? C2221 .59983(18) .3605(3) .3586(2) .035(3) Uani ? ? 1.00000 ? ? C2222 .54496(19) .3648(3) .3345(2) .041(3) Uani ? ? 1.00000 ? ? C2223 .5138(2) .4125(4) .3607(2) .052(3) Uani ? ? 1.00000 ? ? C2224 .5364(2) .4558(3) .4115(2) .050(3) Uani ? ? 1.00000 ? ? C2225 .5900(2) .4511(3) .4363(2) .044(3) Uani ? ? 1.00000 ? ? C2226 .62130(19) .4046(3) .4102(2) .038(3) Uani ? ? 1.00000 ? ? C2231 .67861(18) .2280(3) .3689(2) .036(3) Uani ? ? 1.00000 ? ? C2232 .6785(2) .2175(3) .4271(2) .042(3) Uani ? ? 1.00000 ? ? C2233 .7028(2) .1483(4) .4574(2) .054(3) Uani ? ? 1.00000 ? ? C2234 .7268(2) .0910(3) .4314(2) .050(3) Uani ? ? 1.00000 ? ? C2235 .7289(2) .1018(3) .3737(2) .052(3) Uani ? ? 1.00000 ? ? C2236 .7049(2) .1704(3) .3433(2) .044(3) Uani ? ? 1.00000 ? ? C21 .70916(17) .3184(3) .23442(18) .028(2) Uani ? ? 1.00000 ? ? C22 .72044(17) .2749(3) .19731(19) .031(2) Uani ? ? 1.00000 ? ? C23 .72640(17) .2363(3) .14779(19) .029(2) Uani ? ? 1.00000 ? ? C24 .76777(17) .2511(3) .12371(19) .029(2) Uani ? ? 1.00000 ? ? C241 .80841(18) .3088(3) .1515(2) .035(3) Uani ? ? 1.00000 ? ? N241 .83950(16) .3554(3) .17408(19) .048(2) Uani ? ? 1.00000 ? ? C242 .77195(18) .2146(3) .0702(2) .033(3) Uani ? ? 1.00000 ? ? N242 .77464(17) .1871(3) .02681(18) .048(3) Uani ? ? 1.00000 ? ? C25 .68149(17) .1801(3) .11730(19) .031(2) Uani ? ? 1.00000 ? ? C26 .67682(18) .1040(3) .1398(2) .034(2) Uani ? ? 1.00000 ? ? C261 .7142(2) .0741(3) .1913(2) .038(3) Uani ? ? 1.00000 ? ? N261 .74385(18) .0496(3) .2326(2) .057(3) Uani ? ? 1.00000 ? ? C262 .6327(2) .0509(3) .1135(2) .043(3) Uani ? ? 1.00000 ? ? N262 .59760(18) .0092(3) .0933(2) .060(3) Uani ? ? 1.00000 ? ? C27 .64242(18) .2131(3) .0695(2) .035(3) Uani ? ? 1.00000 ? ? C28 .60847(19) .2455(3) .0334(2) .042(3) Uani ? ? 1.00000 ? ? C281 .5714(3) .2946(7) -.0111(2) .022(2) Uiso ? ? .50000 ? ? C282 .5801(3) .3763(7) -.0243(3) .036(2) Uiso ? ? .50000 ? ? C283 .5425(5) .4173(3) -.0689(3) .046(3) Uiso ? ? .50000 ? ? C284 .4964(3) .3767(6) -.1001(2) .047(3) Uiso ? ? .50000 ? ? C285 .4878(3) .2951(7) -.0868(3) .045(3) Uiso ? ? .50000 ? ? C286 .5253(5) .2540(3) -.0423(4) .030(2) Uiso ? ? .50000 ? ? H282 .6114(4) .4038(11) -.0031(4) .04900 Uiso ? ? .50000 ? ? H283 .5484(8) .4726(3) -.0779(5) .09700 Uiso ? ? .50000 ? ? H284 .4710(5) .4046(10) -.1304(3) .07000 Uiso ? ? .50000 ? ? H285 .4564(4) .2676(11) -.1079(4) .05600 Uiso ? ? .50000 ? ? H286 .5195(8) .1986(3) -.0333(5) .03900 Uiso ? ? .50000 ? ? C281' .5617(5) .2665(13) -.0092(4) .062(3) Uiso ? ? .50000 ? ? C282' .5618(5) .3444(11) -.0341(5) .090(5) Uiso ? ? .50000 ? ? C283' .5173(8) .3717(5) -.0774(5) .110(6) Uiso ? ? .50000 ? ? C284' .4727(4) .3211(12) -.0959(4) .118(6) Uiso ? ? .50000 ? ? C285' .4725(5) .2433(11) -.0710(5) .134(7) Uiso ? ? .50000 ? ? C286' .5170(9) .2160(5) -.0277(5) .111(6) Uiso ? ? .50000 ? ? H282' .5920(8) .3787(18) -.0216(8) .09900 Uiso ? ? .50000 ? ? H283' .5173(14) .4246(6) -.0943(8) .09700 Uiso ? ? .50000 ? ? H284' .4425(7) .340(2) -.1253(5) .14700 Uiso ? ? .50000 ? ? H285' .4422(8) .2090(18) -.0835(8) .15200 Uiso ? ? .50000 ? ? H286' .5170(14) .1632(6) -.0108(8) .09900 Uiso ? ? .50000 ? ? C201 .78377(18) .3727(3) .3532(2) .035(3) Uani ? ? 1.00000 ? ? C202 .78684(18) .4339(3) .3114(2) .038(3) Uani ? ? 1.00000 ? ? C203 .75805(19) .5020(3) .3204(2) .039(3) Uani ? ? 1.00000 ? ? C204 .73649(19) .4854(3) .3677(2) .040(3) Uani ? ? 1.00000 ? ? C205 .75293(18) .4055(3) .38770(18) .036(3) Uani ? ? 1.00000 ? ? H1112 .97956 .59216 .18402 .03300 Uiso ? ? 1.00000 ? ? H1113 .91464 .49253 .18270 .04400 Uiso ? ? 1.00000 ? ? H1114 .83415 .53196 .20005 .04400 Uiso ? ? 1.00000 ? ? H1115 .81724 .67117 .21463 .04200 Uiso ? ? 1.00000 ? ? H1116 .88329 .76949 .21884 .03700 Uiso ? ? 1.00000 ? ? H1122 1.09569 .74375 .18997 .04400 Uiso ? ? 1.00000 ? ? H1123 1.17083 .66166 .23292 .04800 Uiso ? ? 1.00000 ? ? H1124 1.16945 .57318 .31053 .04900 Uiso ? ? 1.00000 ? ? H1125 1.09369 .56372 .34437 .04800 Uiso ? ? 1.00000 ? ? H1126 1.01892 .64626 .30191 .04300 Uiso ? ? 1.00000 ? ? H1132 1.05402 .78800 .33155 .04100 Uiso ? ? 1.00000 ? ? H1133 1.04754 .87693 .40697 .04900 Uiso ? ? 1.00000 ? ? H1134 .97981 .97379 .39294 .04700 Uiso ? ? 1.00000 ? ? H1135 .91740 .98541 .29975 .04500 Uiso ? ? 1.00000 ? ? H1136 .92433 .89875 .22331 .04200 Uiso ? ? 1.00000 ? ? H1212 .98049 .58281 .01678 .04000 Uiso ? ? 1.00000 ? ? H1213 .92314 .46949 .00670 .04700 Uiso ? ? 1.00000 ? ? H1214 .84095 .48429 .02636 .04500 Uiso ? ? 1.00000 ? ? H1215 .81684 .60938 .06021 .04700 Uiso ? ? 1.00000 ? ? H1216 .87548 .72226 .07360 .03800 Uiso ? ? 1.00000 ? ? H1222 1.05142 .63246 .10807 .04400 Uiso ? ? 1.00000 ? ? H1223 1.13983 .60427 .10942 .05900 Uiso ? ? 1.00000 ? ? H1224 1.17923 .67452 .04563 .06700 Uiso ? ? 1.00000 ? ? H1225 1.13052 .77053 -.02102 .06600 Uiso ? ? 1.00000 ? ? H1226 1.04220 .79982 -.02230 .05200 Uiso ? ? 1.00000 ? ? H1232 .95626 .70184 -.06874 .05100 Uiso ? ? 1.00000 ? ? H1233 .91280 .75649 -.16065 .06000 Uiso ? ? 1.00000 ? ? H1234 .87096 .88452 -.16767 .05500 Uiso ? ? 1.00000 ? ? H1235 .87049 .95835 -.08276 .04700 Uiso ? ? 1.00000 ? ? H1236 .91632 .90590 .01028 .03600 Uiso ? ? 1.00000 ? ? H182 .83435 .93936 .31742 .07700 Uiso ? ? 1.00000 ? ? H183 .83969 .90949 .41715 .09300 Uiso ? ? 1.00000 ? ? H184 .79274 .79727 .43986 .09000 Uiso ? ? 1.00000 ? ? H185 .74342 .71291 .36638 .08300 Uiso ? ? 1.00000 ? ? H186 .74132 .73777 .26706 .07300 Uiso ? ? 1.00000 ? ? H101 .97401 1.01432 .08727 .04100 Uiso ? ? 1.00000 ? ? H102 1.00830 .99556 .19857 .04400 Uiso ? ? 1.00000 ? ? H103 1.08640 .89437 .21766 .04300 Uiso ? ? 1.00000 ? ? H104 1.09927 .85228 .11879 .04000 Uiso ? ? 1.00000 ? ? H105 1.02905 .92548 .03914 .04300 Uiso ? ? 1.00000 ? ? H2112 .54182 .47868 .24669 .05300 Uiso ? ? 1.00000 ? ? H2113 .45736 .42896 .20164 .06200 Uiso ? ? 1.00000 ? ? H2114 .43988 .36109 .11037 .06600 Uiso ? ? 1.00000 ? ? H2115 .50820 .33927 .06718 .06100 Uiso ? ? 1.00000 ? ? H2116 .59388 .38616 .11270 .05200 Uiso ? ? 1.00000 ? ? H2122 .61610 .52480 .32434 .05200 Uiso ? ? 1.00000 ? ? H2123 .60190 .65045 .36635 .06800 Uiso ? ? 1.00000 ? ? H2124 .60390 .77406 .31521 .07700 Uiso ? ? 1.00000 ? ? H2125 .62770 .77237 .22700 .07900 Uiso ? ? 1.00000 ? ? H2126 .64463 .64707 .18600 .06100 Uiso ? ? 1.00000 ? ? H2132 .59923 .55399 .10963 .05200 Uiso ? ? 1.00000 ? ? H2133 .62925 .58772 .02862 .05600 Uiso ? ? 1.00000 ? ? H2134 .71418 .55045 .02504 .05400 Uiso ? ? 1.00000 ? ? H2135 .77149 .48326 .10554 .04500 Uiso ? ? 1.00000 ? ? H2136 .74228 .45070 .18830 .04300 Uiso ? ? 1.00000 ? ? H2212 .61447 .27261 .19386 .04300 Uiso ? ? 1.00000 ? ? H2213 .55658 .17710 .13316 .05600 Uiso ? ? 1.00000 ? ? H2214 .50395 .09111 .17306 .07000 Uiso ? ? 1.00000 ? ? H2215 .50870 .09974 .27398 .08000 Uiso ? ? 1.00000 ? ? H2216 .56916 .18897 .33485 .07200 Uiso ? ? 1.00000 ? ? H2222 .52828 .33316 .30024 .05300 Uiso ? ? 1.00000 ? ? H2223 .47618 .41483 .34257 .06700 Uiso ? ? 1.00000 ? ? H2224 .51450 .48940 .42903 .06500 Uiso ? ? 1.00000 ? ? H2225 .60579 .48177 .47220 .05800 Uiso ? ? 1.00000 ? ? H2226 .65907 .40257 .42780 .05200 Uiso ? ? 1.00000 ? ? H2232 .66091 .25705 .44605 .05600 Uiso ? ? 1.00000 ? ? H2233 .70377 .14080 .49835 .06700 Uiso ? ? 1.00000 ? ? H2234 .74249 .04274 .45332 .06600 Uiso ? ? 1.00000 ? ? H2235 .74698 .06166 .35586 .06500 Uiso ? ? 1.00000 ? ? H2236 .70646 .17906 .30386 .05800 Uiso ? ? 1.00000 ? ? H201 .79939 .31825 .35728 .05000 Uiso ? ? 1.00000 ? ? H202 .80621 .42906 .28147 .04700 Uiso ? ? 1.00000 ? ? H203 .75329 .55359 .29879 .05100 Uiso ? ? 1.00000 ? ? H204 .71488 .52234 .38400 .05200 Uiso ? ? 1.00000 ? ? H205 .74392 .37705 .42006 .04900 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 .02504(19) .02026(19) .02185(18) -.00133(17) .00759(14) .00043(16) Ru2 .0273(2) .0319(2) .02364(19) -.00173(18) .00950(15) .00018(18) P11 .0280(6) .0220(7) .0218(6) -.0005(5) .0052(5) .0001(5) C1111 .027(2) .024(2) .018(2) -.002(2) .0049(19) .0023(18) C1112 .031(3) .026(3) .021(2) .002(2) .004(2) .000(2) C1113 .046(3) .024(3) .025(2) .000(2) .006(2) .001(2) C1114 .043(3) .033(3) .025(2) -.013(2) .006(2) .004(2) C1115 .031(3) .044(3) .023(2) -.003(2) .010(2) .002(2) C1116 .036(3) .027(3) .021(2) -.001(2) .006(2) .001(2) C1121 .035(3) .019(2) .026(2) .000(2) .004(2) -.003(2) C1122 .033(3) .027(3) .030(3) -.000(2) .004(2) -.001(2) C1123 .031(3) .039(3) .041(3) .002(2) .006(2) -.004(2) C1124 .032(3) .031(3) .044(3) .006(2) -.006(2) -.002(2) C1125 .040(3) .028(3) .037(3) -.002(2) -.002(2) .006(2) C1126 .036(3) .025(3) .031(3) -.004(2) .003(2) .000(2) C1131 .032(3) .024(3) .023(2) -.004(2) .012(2) .0001(19) C1132 .038(3) .022(3) .033(3) -.004(2) .010(2) .001(2) C1133 .049(3) .031(3) .020(2) -.001(2) .001(2) -.000(2) C1134 .060(3) .027(3) .031(3) -.011(2) .022(2) -.007(2) C1135 .047(3) .026(3) .033(3) .002(2) .018(2) -.002(2) C1136 .042(3) .027(3) .024(2) .001(2) .006(2) .001(2) P12 .0277(6) .0234(7) .0237(6) -.0003(5) .0100(5) .0001(5) C1211 .028(2) .026(3) .019(2) -.001(2) .0046(19) .0011(19) C1212 .035(3) .031(3) .026(2) .001(2) .008(2) -.001(2) C1213 .040(3) .027(3) .029(3) -.006(2) .000(2) -.004(2) C1214 .042(3) .035(3) .031(3) -.017(2) -.002(2) .002(2) C1215 .031(3) .044(3) .026(2) -.008(2) .006(2) .002(2) C1216 .034(3) .030(3) .023(2) -.004(2) .008(2) -.000(2) C1221 .027(2) .028(3) .033(3) -.008(2) .014(2) -.011(2) C1222 .037(3) .032(3) .036(3) -.001(2) .005(2) -.012(2) C1223 .032(3) .040(3) .054(3) .006(3) .000(2) -.018(3) C1224 .028(3) .052(4) .080(4) -.001(3) .020(3) -.032(3) C1225 .044(3) .046(4) .071(4) -.010(3) .034(3) -.017(3) C1226 .040(3) .030(3) .051(3) -.003(2) .024(3) -.010(2) C1231 .029(3) .029(3) .023(2) -.004(2) .011(2) .003(2) C1232 .049(3) .036(3) .027(3) .004(2) .013(2) -.002(2) C1233 .065(4) .051(4) .026(3) -.002(3) .015(3) -.006(2) C1234 .054(3) .049(3) .024(3) -.003(3) .010(2) .008(2) C1235 .038(3) .033(3) .032(3) -.004(2) .009(2) .009(2) C1236 .031(3) .033(3) .024(2) -.004(2) .012(2) .004(2) C11 .041(3) .021(2) .014(2) -.006(2) .009(2) .0017(17) C12 .031(3) .028(3) .021(2) -.003(2) .008(2) .001(2) C13 .031(3) .031(3) .023(2) -.001(2) .011(2) .001(2) C14 .030(3) .030(3) .030(3) .004(2) .012(2) .007(2) C141 .039(3) .033(3) .029(3) .014(2) .007(2) .008(2) N141 .044(3) .043(3) .061(3) .011(2) .025(2) .016(2) C142 .037(3) .036(3) .032(3) .001(2) .014(2) .007(2) N142 .039(3) .054(3) .051(3) .006(2) .014(2) .015(2) C15 .026(3) .035(3) .037(3) .012(2) .011(2) .008(2) C16 .052(3) .038(3) .037(3) -.003(3) .016(3) .000(2) C161 .060(4) .061(4) .035(3) -.019(3) .021(3) -.012(3) N161 .079(4) .102(5) .046(3) -.017(3) .024(3) -.016(3) C162 .055(4) .047(4) .059(4) -.012(3) .023(3) -.001(3) N162 .080(4) .070(4) .075(4) -.031(3) .040(3) -.001(3) C17 .036(3) .041(3) .031(3) .008(2) .017(2) .010(2) C18 .041(3) .052(3) .036(3) .008(3) .013(2) .006(3) C181 .045(3) .055(4) .027(3) -.002(3) .014(2) .003(2) C182 .060(4) .088(5) .039(3) -.023(4) .018(3) -.010(3) C183 .073(4) .121(6) .034(3) -.023(4) .017(3) -.018(4) C184 .079(5) .112(6) .030(3) -.004(4) .017(3) -.001(3) C185 .079(5) .091(5) .044(4) -.007(4) .031(3) .012(3) C186 .081(4) .065(4) .036(3) -.008(3) .025(3) .003(3) C101 .029(3) .024(3) .039(3) -.000(2) .006(2) .003(2) C102 .042(3) .023(3) .034(3) -.009(2) .011(2) -.007(2) C103 .030(3) .025(3) .038(3) -.007(2) .005(2) .001(2) C104 .030(3) .025(3) .040(3) -.001(2) .013(2) -.005(2) C105 .039(3) .030(3) .035(3) -.008(2) .017(2) .003(2) P21 .0314(7) .0327(7) .0274(7) .0011(6) .0119(5) .0005(6) C2111 .033(3) .032(3) .029(3) .003(2) .009(2) .005(2) C2112 .039(3) .051(3) .029(3) .002(3) .012(2) .004(2) C2113 .033(3) .075(4) .040(3) -.005(3) .014(2) .000(3) C2114 .037(3) .077(4) .044(3) -.007(3) .003(3) .003(3) C2115 .044(3) .064(4) .037(3) -.009(3) .008(3) -.006(3) C2116 .040(3) .046(3) .041(3) .001(3) .019(2) -.002(3) C2121 .034(3) .038(3) .036(3) .003(2) .016(2) -.004(2) C2122 .042(3) .038(3) .038(3) .004(2) .013(2) -.002(2) C2123 .061(4) .052(4) .048(3) .014(3) .024(3) -.007(3) C2124 .087(5) .042(4) .067(4) .007(3) .033(4) -.017(3) C2125 .087(5) .038(4) .070(4) .001(3) .032(4) -.005(3) C2126 .061(4) .037(3) .051(3) .002(3) .027(3) .002(3) C2131 .038(3) .028(3) .026(2) .003(2) .013(2) -.001(2) C2132 .038(3) .049(3) .038(3) .007(3) .013(2) .005(2) C2133 .052(3) .046(3) .032(3) .003(3) .011(3) .013(2) C2134 .054(3) .052(4) .028(3) -.002(3) .021(2) .005(2) C2135 .038(3) .038(3) .037(3) .002(2) .020(2) .002(2) C2136 .034(3) .036(3) .030(3) -.005(2) .013(2) .001(2) P22 .0314(7) .0370(8) .0269(7) -.0037(6) .0111(6) .0021(6) C2211 .038(3) .035(3) .034(3) -.007(2) .009(2) -.002(2) C2212 .028(3) .041(3) .036(3) -.003(2) .010(2) -.005(2) C2213 .037(3) .056(4) .040(3) -.005(3) .011(2) -.013(3) C2214 .056(4) .052(4) .053(4) -.019(3) .007(3) -.012(3) C2215 .066(4) .072(5) .062(4) -.041(3) .013(3) .005(3) C2216 .060(4) .066(4) .041(3) -.026(3) .010(3) .007(3) C2221 .035(3) .042(3) .031(3) -.000(2) .016(2) .006(2) C2222 .038(3) .055(4) .032(3) .000(3) .011(2) .012(2) C2223 .033(3) .076(4) .047(3) .014(3) .009(3) .019(3) C2224 .050(3) .068(4) .039(3) .018(3) .022(3) .009(3) C2225 .048(3) .055(4) .035(3) .008(3) .022(3) .000(3) C2226 .037(3) .048(3) .034(3) .000(3) .018(2) .006(2) C2231 .036(3) .039(3) .033(3) -.008(2) .009(2) .004(2) C2232 .049(3) .044(3) .032(3) -.001(3) .011(2) .006(2) C2233 .062(4) .063(4) .038(3) -.003(3) .013(3) .019(3) C2234 .049(3) .048(4) .050(3) .002(3) .008(3) .021(3) C2235 .050(3) .043(3) .062(4) .004(3) .016(3) .010(3) C2236 .050(3) .047(4) .037(3) .007(3) .014(3) .013(2) C21 .028(2) .029(3) .030(3) -.002(2) .011(2) .007(2) C22 .030(3) .033(3) .030(3) -.001(2) .011(2) .002(2) C23 .033(3) .024(3) .033(3) -.001(2) .012(2) .003(2) C24 .034(3) .026(3) .031(3) .001(2) .015(2) -.000(2) C241 .034(3) .034(3) .039(3) .009(2) .016(2) .008(2) N241 .040(3) .040(3) .061(3) -.006(2) .010(2) -.001(2) C242 .032(3) .030(3) .042(3) -.000(2) .017(2) .003(2) N242 .057(3) .050(3) .047(3) -.002(2) .032(2) -.007(2) C25 .030(3) .037(3) .032(3) .001(2) .016(2) -.005(2) C26 .037(3) .034(3) .035(3) -.003(2) .017(2) -.005(2) C261 .046(3) .030(3) .044(3) -.003(2) .020(3) -.000(2) N261 .068(3) .043(3) .062(3) .001(3) .021(3) .011(2) C262 .049(3) .043(3) .045(3) -.009(3) .026(3) -.006(3) N262 .060(3) .064(3) .064(3) -.020(3) .029(3) -.009(3) C27 .035(3) .042(3) .031(3) -.003(2) .016(2) -.005(2) C28 .035(3) .062(4) .032(3) .005(3) .015(2) -.007(3) C201 .029(3) .039(3) .036(3) -.003(2) .007(2) -.000(2) C202 .030(3) .056(3) .028(3) -.008(2) .009(2) .000(2) C203 .036(3) .040(3) .037(3) -.010(2) .004(2) .001(2) C204 .039(3) .043(3) .034(3) -.007(2) .004(2) -.008(2) C205 .036(3) .048(3) .022(2) -.007(2) .006(2) .000(2) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru1 P11 . . 2.3075(12) ? Ru1 P12 . . 2.3065(12) ? Ru1 C11 . . 1.935(5) ? Ru1 C101 . . 2.238(4) ? Ru1 C102 . . 2.242(4) ? Ru1 C103 . . 2.259(4) ? Ru1 C104 . . 2.261(5) ? Ru1 C105 . . 2.245(5) ? Ru2 P21 . . 2.3150(12) ? Ru2 P22 . . 2.3102(14) ? Ru2 C21 . . 1.927(5) ? Ru2 C201 . . 2.242(4) ? Ru2 C202 . . 2.225(5) ? Ru2 C203 . . 2.244(5) ? Ru2 C204 . . 2.274(5) ? Ru2 C205 . . 2.265(4) ? P11 C1111 . . 1.834(4) ? P11 C1121 . . 1.836(4) ? P11 C1131 . . 1.856(4) ? C1111 C1112 . . 1.403(6) ? C1111 C1116 . . 1.398(7) ? C1112 C1113 . . 1.386(6) ? C1112 H1112 . . .962(5) ? C1113 C1114 . . 1.375(7) ? C1113 H1113 . . .974(4) ? C1114 C1115 . . 1.391(7) ? C1114 H1114 . . .964(5) ? C1115 C1116 . . 1.377(7) ? C1115 H1115 . . .970(5) ? C1116 H1116 . . .960(4) ? C1121 C1122 . . 1.386(7) ? C1121 C1126 . . 1.406(6) ? C1122 C1123 . . 1.401(6) ? C1122 H1122 . . .972(5) ? C1123 C1124 . . 1.390(7) ? C1123 H1123 . . .963(5) ? C1124 C1125 . . 1.362(7) ? C1124 H1124 . . .960(4) ? C1125 C1126 . . 1.386(6) ? C1125 H1125 . . .974(5) ? C1126 H1126 . . .970(5) ? C1131 C1132 . . 1.401(5) ? C1131 C1136 . . 1.392(6) ? C1132 C1133 . . 1.387(7) ? C1132 H1132 . . .971(4) ? C1133 C1134 . . 1.364(7) ? C1133 H1133 . . .964(4) ? C1134 C1135 . . 1.383(6) ? C1134 H1134 . . .973(5) ? C1135 C1136 . . 1.395(7) ? C1135 H1135 . . .970(5) ? C1136 H1136 . . .956(4) ? P12 C1211 . . 1.835(4) ? P12 C1221 . . 1.819(5) ? P12 C1231 . . 1.838(4) ? C1211 C1212 . . 1.394(6) ? C1211 C1216 . . 1.393(7) ? C1212 C1213 . . 1.383(6) ? C1212 H1212 . . .965(5) ? C1213 C1214 . . 1.370(7) ? C1213 H1213 . . .977(5) ? C1214 C1215 . . 1.385(7) ? C1214 H1214 . . .964(5) ? C1215 C1216 . . 1.388(6) ? C1215 H1215 . . .968(5) ? C1216 H1216 . . .972(4) ? C1221 C1222 . . 1.396(6) ? C1221 C1226 . . 1.396(7) ? C1222 C1223 . . 1.384(7) ? C1222 H1222 . . .979(5) ? C1223 C1224 . . 1.388(8) ? C1223 H1223 . . .977(5) ? C1224 C1225 . . 1.360(7) ? C1224 H1224 . . .970(5) ? C1225 C1226 . . 1.384(8) ? C1225 H1225 . . .976(6) ? C1226 H1226 . . .962(4) ? C1231 C1232 . . 1.401(6) ? C1231 C1236 . . 1.388(6) ? C1232 C1233 . . 1.374(6) ? C1232 H1232 . . .976(5) ? C1233 C1234 . . 1.371(7) ? C1233 H1233 . . .976(5) ? C1234 C1235 . . 1.373(7) ? C1234 H1234 . . .973(4) ? C1235 C1236 . . 1.392(6) ? C1235 H1235 . . .976(5) ? C1236 H1236 . . .970(4) ? C11 C12 . . 1.237(6) ? C12 C13 . . 1.372(6) ? C13 C14 . . 1.384(6) ? C13 C15 . . 1.521(7) ? C14 C141 . . 1.423(7) ? C14 C142 . . 1.418(6) ? C141 N141 . . 1.150(7) ? C142 N142 . . 1.152(6) ? C15 C16 . . 1.332(6) ? C15 C17 . . 1.430(6) ? C16 C161 . . 1.427(7) ? C16 C162 . . 1.455(8) ? C161 N161 . . 1.152(7) ? C162 N162 . . 1.136(8) ? C17 C18 . . 1.170(7) ? C18 C181 . . 1.452(7) ? C181 C182 . . 1.376(7) ? C181 C186 . . 1.387(8) ? C182 C183 . . 1.390(8) ? C182 H182 . . .969(6) ? C183 C184 . . 1.389(10) ? C183 H183 . . .980(6) ? C184 C185 . . 1.357(8) ? C184 H184 . . .975(6) ? C185 C186 . . 1.391(8) ? C185 H185 . . .973(7) ? C186 H186 . . .965(5) ? C101 C102 . . 1.417(6) ? C101 C105 . . 1.406(7) ? C101 H101 . . .964(4) ? C102 C103 . . 1.415(6) ? C102 H102 . . .979(5) ? C103 C104 . . 1.413(7) ? C103 H103 . . .967(4) ? C104 C105 . . 1.414(6) ? C104 H104 . . .968(5) ? C105 H105 . . .962(5) ? P21 C2111 . . 1.836(4) ? P21 C2121 . . 1.838(5) ? P21 C2131 . . 1.847(5) ? C2111 C2112 . . 1.392(7) ? C2111 C2116 . . 1.400(7) ? C2112 C2113 . . 1.378(7) ? C2112 H2112 . . .970(5) ? C2113 C2114 . . 1.384(8) ? C2113 H2113 . . .960(6) ? C2114 C2115 . . 1.372(8) ? C2114 H2114 . . .966(5) ? C2115 C2116 . . 1.381(7) ? C2115 H2115 . . .966(5) ? C2116 H2116 . . .964(6) ? C2121 C2122 . . 1.404(7) ? C2121 C2126 . . 1.389(7) ? C2122 C2123 . . 1.385(8) ? C2122 H2122 . . .965(5) ? C2123 C2124 . . 1.379(8) ? C2123 H2123 . . .967(6) ? C2124 C2125 . . 1.376(10) ? C2124 H2124 . . .976(6) ? C2125 C2126 . . 1.385(8) ? C2125 H2125 . . .974(6) ? C2126 H2126 . . .972(6) ? C2131 C2132 . . 1.398(6) ? C2131 C2136 . . 1.369(7) ? C2132 C2133 . . 1.382(8) ? C2132 H2132 . . .975(5) ? C2133 C2134 . . 1.370(8) ? C2133 H2133 . . .959(5) ? C2134 C2135 . . 1.376(6) ? C2134 H2134 . . .970(5) ? C2135 C2136 . . 1.408(7) ? C2135 H2135 . . .963(5) ? C2136 H2136 . . .967(4) ? P22 C2211 . . 1.828(4) ? P22 C2221 . . 1.832(5) ? P22 C2231 . . 1.842(5) ? C2211 C2212 . . 1.390(7) ? C2211 C2216 . . 1.390(8) ? C2212 C2213 . . 1.381(6) ? C2212 H2212 . . .980(5) ? C2213 C2214 . . 1.371(8) ? C2213 H2213 . . .971(5) ? C2214 C2215 . . 1.384(8) ? C2214 H2214 . . .967(5) ? C2215 C2216 . . 1.383(8) ? C2215 H2215 . . .977(7) ? C2216 H2216 . . .972(5) ? C2221 C2222 . . 1.397(6) ? C2221 C2226 . . 1.397(6) ? C2222 C2223 . . 1.392(8) ? C2222 H2222 . . .960(5) ? C2223 C2224 . . 1.381(7) ? C2223 H2223 . . .964(5) ? C2224 C2225 . . 1.370(7) ? C2224 H2224 . . .965(6) ? C2225 C2226 . . 1.382(8) ? C2225 H2225 . . .976(5) ? C2226 H2226 . . .964(4) ? C2231 C2232 . . 1.390(7) ? C2231 C2236 . . 1.397(7) ? C2232 C2233 . . 1.394(7) ? C2232 H2232 . . .972(5) ? C2233 C2234 . . 1.363(8) ? C2233 H2233 . . .971(5) ? C2234 C2235 . . 1.396(8) ? C2234 H2234 . . .970(5) ? C2235 C2236 . . 1.385(7) ? C2235 H2235 . . .970(6) ? C2236 H2236 . . .957(5) ? C21 C22 . . 1.227(7) ? C22 C23 . . 1.377(7) ? C23 C24 . . 1.378(7) ? C23 C25 . . 1.511(6) ? C24 C241 . . 1.438(6) ? C24 C242 . . 1.432(7) ? C241 N241 . . 1.136(6) ? C242 N242 . . 1.141(7) ? C25 C26 . . 1.369(7) ? C25 C27 . . 1.409(6) ? C26 C261 . . 1.426(6) ? C26 C262 . . 1.444(7) ? C261 N261 . . 1.142(6) ? C262 N262 . . 1.139(7) ? C27 C28 . . 1.177(6) ? C28 C281 . . 1.462(9) ? C28 C281' . . 1.402(11) ? C281 C282 . . 1.400(16) ? C281 C286 . . 1.400(13) ? C281 C281' . . .53(2) ? C281 C282' . . .97(2) ? C281 C286' . . 1.88(2) ? C282 C283 . . 1.401(11) ? C282 H282 . . .950(14) ? C282 C281' . . 1.91(2) ? C282 C282' . . .703(19) ? C282 C283' . . 1.780(18) ? C282 H282' . . .30(2) ? C283 C284 . . 1.399(13) ? C283 H283 . . .950(9) ? C283 C282' . . 1.455(18) ? C283 C283' . . .979(17) ? C283 H283' . . .77(3) ? C284 C285 . . 1.400(15) ? C284 H284 . . .951(13) ? C284 C283' . . .658(17) ? C284 C284' . . 1.12(2) ? C284 H283' . . .94(2) ? C285 C286 . . 1.401(11) ? C285 H285 . . .949(14) ? C285 C283' . . 1.454(16) ? C285 C284' . . .580(18) ? C285 C285' . . 1.05(2) ? C285 C286' . . 1.904(14) ? C285 H284' . . 1.48(2) ? C286 H286 . . .950(9) ? C286 C281' . . 1.076(14) ? C286 C282' . . 1.74(2) ? C286 C284' . . 1.938(16) ? C286 C285' . . 1.378(17) ? C286 C286' . . .770(15) ? H282 H282' . . .70(3) ? H285 C284' . . .98(2) ? H285 C285' . . .947(17) ? H286 C285' . . 1.50(2) ? H286 C286' . . .328(15) ? H286 H286' . . .80(2) ? C281' C282' . . 1.40(3) ? C281' C286' . . 1.40(2) ? C282' C283' . . 1.40(2) ? C282' H282' . . .95(3) ? C283' C284' . . 1.40(2) ? C283' H283' . . .950(16) ? C284' C285' . . 1.40(3) ? C284' H284' . . .95(2) ? C285' C286' . . 1.40(2) ? C285' H285' . . .95(3) ? C286' H286' . . .950(16) ? C201 C202 . . 1.424(7) ? C201 C205 . . 1.403(7) ? C201 H201 . . .971(5) ? C202 C203 . . 1.392(7) ? C202 H202 . . .982(5) ? C203 C204 . . 1.413(8) ? C203 H203 . . .975(5) ? C204 C205 . . 1.413(7) ? C204 H204 . . .976(5) ? C205 H205 . . .978(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 P11 Ru1 P12 . . . 102.67(5) ? P11 Ru1 C11 . . . 88.68(13) ? P11 Ru1 C101 . . . 140.20(12) ? P11 Ru1 C102 . . . 104.03(12) ? P11 Ru1 C103 . . . 91.39(12) ? P11 Ru1 C104 . . . 114.00(11) ? P11 Ru1 C105 . . . 150.07(11) ? P12 Ru1 C11 . . . 90.40(12) ? P12 Ru1 C101 . . . 117.11(12) ? P12 Ru1 C102 . . . 151.19(13) ? P12 Ru1 C103 . . . 132.52(13) ? P12 Ru1 C104 . . . 97.96(12) ? P12 Ru1 C105 . . . 90.22(12) ? C11 Ru1 C101 . . . 92.24(17) ? C11 Ru1 C102 . . . 100.78(17) ? C11 Ru1 C103 . . . 135.60(17) ? C11 Ru1 C104 . . . 153.11(16) ? C11 Ru1 C105 . . . 118.49(17) ? C101 Ru1 C102 . . . 36.88(16) ? C101 Ru1 C103 . . . 61.21(15) ? C101 Ru1 C104 . . . 61.20(16) ? C101 Ru1 C105 . . . 36.55(18) ? C102 Ru1 C103 . . . 36.65(16) ? C102 Ru1 C104 . . . 61.12(17) ? C102 Ru1 C105 . . . 61.09(18) ? C103 Ru1 C104 . . . 36.42(17) ? C103 Ru1 C105 . . . 60.84(16) ? C104 Ru1 C105 . . . 36.58(15) ? P21 Ru2 P22 . . . 99.77(4) ? P21 Ru2 C21 . . . 89.69(12) ? P21 Ru2 C201 . . . 150.66(13) ? P21 Ru2 C202 . . . 113.89(13) ? P21 Ru2 C203 . . . 91.77(12) ? P21 Ru2 C204 . . . 104.68(12) ? P21 Ru2 C205 . . . 140.36(13) ? P22 Ru2 C21 . . . 90.34(14) ? P22 Ru2 C201 . . . 109.09(13) ? P22 Ru2 C202 . . . 146.25(13) ? P22 Ru2 C203 . . . 145.83(14) ? P22 Ru2 C204 . . . 109.42(14) ? P22 Ru2 C205 . . . 91.89(13) ? C21 Ru2 C201 . . . 95.23(17) ? C21 Ru2 C202 . . . 92.19(18) ? C21 Ru2 C203 . . . 122.0(2) ? C21 Ru2 C204 . . . 152.70(18) ? C21 Ru2 C205 . . . 128.26(17) ? C201 Ru2 C202 . . . 37.17(18) ? C201 Ru2 C203 . . . 61.21(17) ? C201 Ru2 C204 . . . 61.09(17) ? C201 Ru2 C205 . . . 36.29(18) ? C202 Ru2 C203 . . . 36.30(18) ? C202 Ru2 C204 . . . 60.88(19) ? C202 Ru2 C205 . . . 60.75(18) ? C203 Ru2 C204 . . . 36.4(2) ? C203 Ru2 C205 . . . 60.46(17) ? C204 Ru2 C205 . . . 36.28(17) ? Ru1 P11 C1111 . . . 120.78(12) ? Ru1 P11 C1121 . . . 119.83(16) ? Ru1 P11 C1131 . . . 108.06(14) ? C1111 P11 C1121 . . . 100.0(2) ? C1111 P11 C1131 . . . 103.5(2) ? C1121 P11 C1131 . . . 102.14(19) ? P11 C1111 C1112 . . . 119.9(3) ? P11 C1111 C1116 . . . 122.1(3) ? C1112 C1111 C1116 . . . 118.0(4) ? C1111 C1112 C1113 . . . 121.0(4) ? C1111 C1112 H1112 . . . 119.3(4) ? C1113 C1112 H1112 . . . 119.7(4) ? C1112 C1113 C1114 . . . 119.9(4) ? C1112 C1113 H1113 . . . 119.8(5) ? C1114 C1113 H1113 . . . 120.3(5) ? C1113 C1114 C1115 . . . 119.9(4) ? C1113 C1114 H1114 . . . 120.0(4) ? C1115 C1114 H1114 . . . 120.0(5) ? C1114 C1115 C1116 . . . 120.4(4) ? C1114 C1115 H1115 . . . 119.8(5) ? C1116 C1115 H1115 . . . 119.8(5) ? C1111 C1116 C1115 . . . 120.6(4) ? C1111 C1116 H1116 . . . 119.2(4) ? C1115 C1116 H1116 . . . 120.2(5) ? P11 C1121 C1122 . . . 121.2(3) ? P11 C1121 C1126 . . . 120.7(4) ? C1122 C1121 C1126 . . . 118.0(4) ? C1121 C1122 C1123 . . . 121.4(4) ? C1121 C1122 H1122 . . . 118.6(4) ? C1123 C1122 H1122 . . . 120.0(5) ? C1122 C1123 C1124 . . . 119.1(5) ? C1122 C1123 H1123 . . . 120.0(5) ? C1124 C1123 H1123 . . . 120.9(4) ? C1123 C1124 C1125 . . . 120.2(4) ? C1123 C1124 H1124 . . . 118.7(5) ? C1125 C1124 H1124 . . . 121.1(5) ? C1124 C1125 C1126 . . . 121.1(5) ? C1124 C1125 H1125 . . . 119.8(4) ? C1126 C1125 H1125 . . . 119.1(5) ? C1121 C1126 C1125 . . . 120.2(5) ? C1121 C1126 H1126 . . . 118.4(4) ? C1125 C1126 H1126 . . . 121.4(5) ? P11 C1131 C1132 . . . 121.9(3) ? P11 C1131 C1136 . . . 119.3(3) ? C1132 C1131 C1136 . . . 118.7(4) ? C1131 C1132 C1133 . . . 119.4(4) ? C1131 C1132 H1132 . . . 119.9(4) ? C1133 C1132 H1132 . . . 120.6(4) ? C1132 C1133 C1134 . . . 121.5(4) ? C1132 C1133 H1133 . . . 118.6(5) ? C1134 C1133 H1133 . . . 119.8(5) ? C1133 C1134 C1135 . . . 119.9(4) ? C1133 C1134 H1134 . . . 120.0(4) ? C1135 C1134 H1134 . . . 120.0(5) ? C1134 C1135 C1136 . . . 119.6(4) ? C1134 C1135 H1135 . . . 120.9(5) ? C1136 C1135 H1135 . . . 119.5(4) ? C1131 C1136 C1135 . . . 120.8(4) ? C1131 C1136 H1136 . . . 119.7(4) ? C1135 C1136 H1136 . . . 119.5(4) ? Ru1 P12 C1211 . . . 124.28(15) ? Ru1 P12 C1221 . . . 108.78(14) ? Ru1 P12 C1231 . . . 114.52(15) ? C1211 P12 C1221 . . . 105.3(2) ? C1211 P12 C1231 . . . 98.19(18) ? C1221 P12 C1231 . . . 103.6(2) ? P12 C1211 C1212 . . . 123.4(4) ? P12 C1211 C1216 . . . 118.1(3) ? C1212 C1211 C1216 . . . 118.2(4) ? C1211 C1212 C1213 . . . 120.5(5) ? C1211 C1212 H1212 . . . 119.1(4) ? C1213 C1212 H1212 . . . 120.4(5) ? C1212 C1213 C1214 . . . 120.6(4) ? C1212 C1213 H1213 . . . 119.5(5) ? C1214 C1213 H1213 . . . 119.9(5) ? C1213 C1214 C1215 . . . 120.1(4) ? C1213 C1214 H1214 . . . 120.0(5) ? C1215 C1214 H1214 . . . 119.9(5) ? C1214 C1215 C1216 . . . 119.6(4) ? C1214 C1215 H1215 . . . 119.4(5) ? C1216 C1215 H1215 . . . 121.0(5) ? C1211 C1216 C1215 . . . 121.0(4) ? C1211 C1216 H1216 . . . 119.7(4) ? C1215 C1216 H1216 . . . 119.4(5) ? P12 C1221 C1222 . . . 120.2(4) ? P12 C1221 C1226 . . . 121.0(3) ? C1222 C1221 C1226 . . . 118.0(4) ? C1221 C1222 C1223 . . . 120.8(5) ? C1221 C1222 H1222 . . . 119.4(5) ? C1223 C1222 H1222 . . . 119.8(4) ? C1222 C1223 C1224 . . . 119.8(4) ? C1222 C1223 H1223 . . . 119.8(5) ? C1224 C1223 H1223 . . . 120.4(5) ? C1223 C1224 C1225 . . . 120.0(5) ? C1223 C1224 H1224 . . . 118.8(5) ? C1225 C1224 H1224 . . . 121.2(6) ? C1224 C1225 C1226 . . . 120.7(5) ? C1224 C1225 H1225 . . . 119.3(5) ? C1226 C1225 H1225 . . . 120.1(5) ? C1221 C1226 C1225 . . . 120.6(4) ? C1221 C1226 H1226 . . . 119.2(5) ? C1225 C1226 H1226 . . . 120.2(5) ? P12 C1231 C1232 . . . 120.2(3) ? P12 C1231 C1236 . . . 121.1(3) ? C1232 C1231 C1236 . . . 118.6(4) ? C1231 C1232 C1233 . . . 120.3(4) ? C1231 C1232 H1232 . . . 119.6(4) ? C1233 C1232 H1232 . . . 120.0(5) ? C1232 C1233 C1234 . . . 120.3(5) ? C1232 C1233 H1233 . . . 119.3(5) ? C1234 C1233 H1233 . . . 120.3(4) ? C1233 C1234 C1235 . . . 120.7(4) ? C1233 C1234 H1234 . . . 119.5(5) ? C1235 C1234 H1234 . . . 119.8(5) ? C1234 C1235 C1236 . . . 119.6(4) ? C1234 C1235 H1235 . . . 120.1(4) ? C1236 C1235 H1235 . . . 120.3(4) ? C1231 C1236 C1235 . . . 120.5(4) ? C1231 C1236 H1236 . . . 119.9(4) ? C1235 C1236 H1236 . . . 119.6(4) ? Ru1 C11 C12 . . . 173.1(4) ? C11 C12 C13 . . . 170.5(5) ? C12 C13 C14 . . . 123.7(4) ? C12 C13 C15 . . . 117.6(4) ? C14 C13 C15 . . . 118.7(4) ? C13 C14 C141 . . . 119.3(4) ? C13 C14 C142 . . . 121.4(4) ? C141 C14 C142 . . . 119.3(4) ? C14 C141 N141 . . . 176.3(5) ? C14 C142 N142 . . . 176.8(5) ? C13 C15 C16 . . . 122.1(4) ? C13 C15 C17 . . . 116.9(4) ? C16 C15 C17 . . . 121.0(5) ? C15 C16 C161 . . . 123.6(5) ? C15 C16 C162 . . . 119.9(5) ? C161 C16 C162 . . . 116.5(4) ? C16 C161 N161 . . . 177.3(6) ? C16 C162 N162 . . . 178.9(6) ? C15 C17 C18 . . . 176.2(5) ? C17 C18 C181 . . . 173.8(5) ? C18 C181 C182 . . . 120.3(5) ? C18 C181 C186 . . . 119.6(4) ? C182 C181 C186 . . . 120.1(5) ? C181 C182 C183 . . . 119.6(6) ? C181 C182 H182 . . . 120.4(5) ? C183 C182 H182 . . . 120.0(5) ? C182 C183 C184 . . . 120.0(5) ? C182 C183 H183 . . . 120.9(7) ? C184 C183 H183 . . . 119.0(6) ? C183 C184 C185 . . . 120.2(5) ? C183 C184 H184 . . . 119.7(6) ? C185 C184 H184 . . . 120.0(7) ? C184 C185 C186 . . . 120.3(6) ? C184 C185 H185 . . . 119.0(6) ? C186 C185 H185 . . . 120.7(5) ? C181 C186 C185 . . . 119.8(5) ? C181 C186 H186 . . . 120.1(5) ? C185 C186 H186 . . . 120.1(6) ? Ru1 C101 C102 . . . 71.7(3) ? Ru1 C101 C105 . . . 72.0(3) ? Ru1 C101 H101 . . . 122.4(3) ? C102 C101 C105 . . . 107.8(4) ? C102 C101 H101 . . . 126.5(5) ? C105 C101 H101 . . . 125.8(4) ? Ru1 C102 C101 . . . 71.4(2) ? Ru1 C102 C103 . . . 72.3(2) ? Ru1 C102 H102 . . . 122.1(4) ? C101 C102 C103 . . . 107.9(4) ? C101 C102 H102 . . . 125.7(4) ? C103 C102 H102 . . . 126.4(4) ? Ru1 C103 C102 . . . 71.0(2) ? Ru1 C103 C104 . . . 71.9(2) ? Ru1 C103 H103 . . . 122.3(4) ? C102 C103 C104 . . . 108.1(4) ? C102 C103 H103 . . . 126.6(5) ? C104 C103 H103 . . . 125.3(5) ? Ru1 C104 C103 . . . 71.7(3) ? Ru1 C104 C105 . . . 71.1(3) ? Ru1 C104 H104 . . . 123.2(3) ? C103 C104 C105 . . . 107.6(4) ? C103 C104 H104 . . . 126.7(4) ? C105 C104 H104 . . . 125.7(5) ? Ru1 C105 C101 . . . 71.4(3) ? Ru1 C105 C104 . . . 72.3(3) ? Ru1 C105 H105 . . . 121.3(3) ? C101 C105 C104 . . . 108.6(4) ? C101 C105 H105 . . . 125.4(4) ? C104 C105 H105 . . . 126.0(5) ? Ru2 P21 C2111 . . . 122.49(15) ? Ru2 P21 C2121 . . . 111.46(14) ? Ru2 P21 C2131 . . . 115.30(15) ? C2111 P21 C2121 . . . 101.8(2) ? C2111 P21 C2131 . . . 99.6(2) ? C2121 P21 C2131 . . . 103.7(2) ? P21 C2111 C2112 . . . 121.1(3) ? P21 C2111 C2116 . . . 121.6(4) ? C2112 C2111 C2116 . . . 117.2(4) ? C2111 C2112 C2113 . . . 121.5(4) ? C2111 C2112 H2112 . . . 119.3(4) ? C2113 C2112 H2112 . . . 119.2(5) ? C2112 C2113 C2114 . . . 120.1(5) ? C2112 C2113 H2113 . . . 119.7(5) ? C2114 C2113 H2113 . . . 120.3(5) ? C2113 C2114 C2115 . . . 119.7(5) ? C2113 C2114 H2114 . . . 120.6(6) ? C2115 C2114 H2114 . . . 119.7(5) ? C2114 C2115 C2116 . . . 120.3(5) ? C2114 C2115 H2115 . . . 119.1(5) ? C2116 C2115 H2115 . . . 120.6(6) ? C2111 C2116 C2115 . . . 121.3(5) ? C2111 C2116 H2116 . . . 119.8(4) ? C2115 C2116 H2116 . . . 119.0(5) ? P21 C2121 C2122 . . . 118.2(4) ? P21 C2121 C2126 . . . 123.7(4) ? C2122 C2121 C2126 . . . 118.1(5) ? C2121 C2122 C2123 . . . 120.8(5) ? C2121 C2122 H2122 . . . 119.1(5) ? C2123 C2122 H2122 . . . 120.1(5) ? C2122 C2123 C2124 . . . 119.9(5) ? C2122 C2123 H2123 . . . 119.8(5) ? C2124 C2123 H2123 . . . 120.3(6) ? C2123 C2124 C2125 . . . 120.1(5) ? C2123 C2124 H2124 . . . 120.2(6) ? C2125 C2124 H2124 . . . 119.6(6) ? C2124 C2125 C2126 . . . 120.3(5) ? C2124 C2125 H2125 . . . 119.5(6) ? C2126 C2125 H2125 . . . 120.1(6) ? C2121 C2126 C2125 . . . 120.8(5) ? C2121 C2126 H2126 . . . 119.5(5) ? C2125 C2126 H2126 . . . 119.7(5) ? P21 C2131 C2132 . . . 121.0(4) ? P21 C2131 C2136 . . . 121.2(3) ? C2132 C2131 C2136 . . . 117.8(5) ? C2131 C2132 C2133 . . . 121.5(5) ? C2131 C2132 H2132 . . . 119.5(5) ? C2133 C2132 H2132 . . . 119.0(4) ? C2132 C2133 C2134 . . . 119.7(4) ? C2132 C2133 H2133 . . . 119.8(5) ? C2134 C2133 H2133 . . . 120.5(5) ? C2133 C2134 C2135 . . . 120.5(5) ? C2133 C2134 H2134 . . . 119.4(4) ? C2135 C2134 H2134 . . . 120.1(5) ? C2134 C2135 C2136 . . . 119.3(5) ? C2134 C2135 H2135 . . . 120.5(5) ? C2136 C2135 H2135 . . . 120.2(4) ? C2131 C2136 C2135 . . . 121.2(4) ? C2131 C2136 H2136 . . . 120.4(5) ? C2135 C2136 H2136 . . . 118.4(5) ? Ru2 P22 C2211 . . . 124.88(17) ? Ru2 P22 C2221 . . . 114.63(16) ? Ru2 P22 C2231 . . . 109.93(16) ? C2211 P22 C2221 . . . 102.1(2) ? C2211 P22 C2231 . . . 95.8(2) ? C2221 P22 C2231 . . . 107.0(2) ? P22 C2211 C2212 . . . 123.3(4) ? P22 C2211 C2216 . . . 118.5(4) ? C2212 C2211 C2216 . . . 118.1(4) ? C2211 C2212 C2213 . . . 121.2(5) ? C2211 C2212 H2212 . . . 118.6(4) ? C2213 C2212 H2212 . . . 120.1(5) ? C2212 C2213 C2214 . . . 120.1(5) ? C2212 C2213 H2213 . . . 120.6(5) ? C2214 C2213 H2213 . . . 119.3(5) ? C2213 C2214 C2215 . . . 119.7(5) ? C2213 C2214 H2214 . . . 120.7(6) ? C2215 C2214 H2214 . . . 119.6(6) ? C2214 C2215 C2216 . . . 120.4(6) ? C2214 C2215 H2215 . . . 120.9(5) ? C2216 C2215 H2215 . . . 118.6(6) ? C2211 C2216 C2215 . . . 120.5(5) ? C2211 C2216 H2216 . . . 119.6(5) ? C2215 C2216 H2216 . . . 119.9(6) ? P22 C2221 C2222 . . . 121.6(3) ? P22 C2221 C2226 . . . 120.9(4) ? C2222 C2221 C2226 . . . 117.1(5) ? C2221 C2222 C2223 . . . 120.6(4) ? C2221 C2222 H2222 . . . 120.0(5) ? C2223 C2222 H2222 . . . 119.4(5) ? C2222 C2223 C2224 . . . 120.8(5) ? C2222 C2223 H2223 . . . 118.5(5) ? C2224 C2223 H2223 . . . 120.7(6) ? C2223 C2224 C2225 . . . 119.3(5) ? C2223 C2224 H2224 . . . 120.1(5) ? C2225 C2224 H2224 . . . 120.6(5) ? C2224 C2225 C2226 . . . 120.3(4) ? C2224 C2225 H2225 . . . 119.1(5) ? C2226 C2225 H2225 . . . 120.6(5) ? C2221 C2226 C2225 . . . 121.8(4) ? C2221 C2226 H2226 . . . 118.8(5) ? C2225 C2226 H2226 . . . 119.4(4) ? P22 C2231 C2232 . . . 125.0(4) ? P22 C2231 C2236 . . . 116.1(4) ? C2232 C2231 C2236 . . . 118.8(4) ? C2231 C2232 C2233 . . . 119.2(5) ? C2231 C2232 H2232 . . . 120.4(5) ? C2233 C2232 H2232 . . . 120.4(5) ? C2232 C2233 C2234 . . . 121.5(5) ? C2232 C2233 H2233 . . . 120.0(6) ? C2234 C2233 H2233 . . . 118.4(5) ? C2233 C2234 C2235 . . . 120.3(5) ? C2233 C2234 H2234 . . . 119.7(5) ? C2235 C2234 H2234 . . . 120.0(6) ? C2234 C2235 C2236 . . . 118.4(5) ? C2234 C2235 H2235 . . . 119.8(5) ? C2236 C2235 H2235 . . . 121.7(6) ? C2231 C2236 C2235 . . . 121.7(5) ? C2231 C2236 H2236 . . . 118.9(5) ? C2235 C2236 H2236 . . . 119.4(5) ? Ru2 C21 C22 . . . 170.5(4) ? C21 C22 C23 . . . 168.6(4) ? C22 C23 C24 . . . 124.0(4) ? C22 C23 C25 . . . 115.4(4) ? C24 C23 C25 . . . 120.5(4) ? C23 C24 C241 . . . 119.6(4) ? C23 C24 C242 . . . 123.6(4) ? C241 C24 C242 . . . 116.7(4) ? C24 C241 N241 . . . 178.0(6) ? C24 C242 N242 . . . 178.4(5) ? C23 C25 C26 . . . 120.3(4) ? C23 C25 C27 . . . 116.9(4) ? C26 C25 C27 . . . 122.4(4) ? C25 C26 C261 . . . 122.0(4) ? C25 C26 C262 . . . 121.4(4) ? C261 C26 C262 . . . 116.6(4) ? C26 C261 N261 . . . 179.3(6) ? C26 C262 N262 . . . 179.2(6) ? C25 C27 C28 . . . 173.7(5) ? C27 C28 C281 . . . 172.2(6) ? C27 C28 C281' . . . 166.5(9) ? C281 C28 C281' . . . 21.3(9) ? C28 C281 C282 . . . 124.5(7) ? C28 C281 C286 . . . 115.4(8) ? C28 C281 C281' . . . 73.0(15) ? C28 C281 C282' . . . 152.0(12) ? C28 C281 C286' . . . 95.4(7) ? C282 C281 C286 . . . 120.0(6) ? C282 C281 C281' . . . 161.4(19) ? C282 C281 C282' . . . 27.7(9) ? C282 C281 C286' . . . 139.6(7) ? C286 C281 C281' . . . 43.2(12) ? C286 C281 C282' . . . 92.4(10) ? C286 C281 C286' . . . 21.4(5) ? C281' C281 C282' . . . 135.0(18) ? C281' C281 C286' . . . 22.4(13) ? C282' C281 C286' . . . 112.6(10) ? C281 C282 C283 . . . 119.9(7) ? C281 C282 H282 . . . 120.0(12) ? C281 C282 C281' . . . 5.1(5) ? C281 C282 C282' . . . 39.9(13) ? C281 C282 C283' . . . 86.8(6) ? C281 C282 H282' . . . 107(6) ? C283 C282 H282 . . . 120.0(14) ? C283 C282 C281' . . . 115.2(6) ? C283 C282 C282' . . . 80.1(13) ? C283 C282 C283' . . . 33.2(5) ? C283 C282 H282' . . . 125(5) ? H282 C282 C281' . . . 124.7(12) ? H282 C282 C282' . . . 160(2) ? H282 C282 C283' . . . 153.1(14) ? H282 C282 H282' . . . 30(5) ? C281' C282 C282' . . . 35.4(13) ? C281' C282 C283' . . . 82.0(6) ? C281' C282 H282' . . . 112(6) ? C282' C282 C283' . . . 47.1(13) ? C282' C282 H282' . . . 137(6) ? C283' C282 H282' . . . 149(4) ? C282 C283 C284 . . . 120.1(7) ? C282 C283 H283 . . . 119.9(14) ? C282 C283 C282' . . . 28.4(7) ? C282 C283 C283' . . . 95.2(10) ? C282 C283 H283' . . . 159.6(14) ? C284 C283 H283 . . . 120.0(13) ? C284 C283 C282' . . . 91.7(8) ? C284 C283 C283' . . . 25.0(9) ? C284 C283 H283' . . . 39.5(13) ? H283 C283 C282' . . . 148.3(15) ? H283 C283 C283' . . . 144.7(17) ? H283 C283 H283' . . . 80.5(16) ? C282' C283 C283' . . . 66.9(10) ? C282' C283 H283' . . . 131.1(14) ? C283' C283 H283' . . . 64.5(16) ? C283 C284 C285 . . . 120.0(6) ? C283 C284 H284 . . . 120.0(13) ? C283 C284 C283' . . . 38.9(12) ? C283 C284 C284' . . . 139.2(8) ? C283 C284 H283' . . . 31.5(14) ? C285 C284 H284 . . . 120.0(12) ? C285 C284 C283' . . . 81.3(13) ? C285 C284 C284' . . . 23.4(8) ? C285 C284 H283' . . . 151.4(15) ? H284 C284 C283' . . . 158(2) ? H284 C284 C284' . . . 99.3(13) ? H284 C284 H283' . . . 88.6(18) ? C283' C284 C284' . . . 100.6(16) ? C283' C284 H283' . . . 70.3(18) ? C284' C284 H283' . . . 166.7(15) ? C284 C285 C286 . . . 120.0(7) ? C284 C285 H285 . . . 120.0(12) ? C284 C285 C283' . . . 26.6(6) ? C284 C285 C284' . . . 50.1(18) ? C284 C285 C285' . . . 161.6(13) ? C284 C285 C286' . . . 138.7(7) ? C284 C285 H284' . . . 63.0(12) ? C286 C285 H285 . . . 120.0(14) ? C286 C285 C283' . . . 93.5(8) ? C286 C285 C284' . . . 153.8(16) ? C286 C285 C285' . . . 66.7(9) ? C286 C285 C286' . . . 20.5(8) ? C286 C285 H284' . . . 169.1(10) ? H285 C285 C283' . . . 146.5(14) ? H285 C285 C284' . . . 75(2) ? H285 C285 C285' . . . 56.4(12) ? H285 C285 C286' . . . 100.6(13) ? H285 C285 H284' . . . 58.1(15) ? C283' C285 C284' . . . 73(2) ? C283' C285 C285' . . . 151.5(10) ? C283' C285 C286' . . . 112.3(8) ? C283' C285 H284' . . . 88.6(14) ? C284' C285 C285' . . . 116(2) ? C284' C285 C286' . . . 149.9(16) ? C284' C285 H284' . . . 19.7(17) ? C285' C285 C286' . . . 46.2(9) ? C285' C285 H284' . . . 107.2(13) ? C286' C285 H284' . . . 151.9(12) ? C281 C286 C285 . . . 120.0(7) ? C281 C286 H286 . . . 120.0(13) ? C281 C286 C281' . . . 19.8(11) ? C281 C286 C282' . . . 34.0(6) ? C281 C286 C284' . . . 115.9(7) ? C281 C286 C285' . . . 158.2(10) ? C281 C286 C286' . . . 116.9(15) ? C285 C286 H286 . . . 120.0(14) ? C285 C286 C281' . . . 139.3(12) ? C285 C286 C282' . . . 86.0(6) ? C285 C286 C284' . . . 7.6(6) ? C285 C286 C285' . . . 44.3(8) ? C285 C286 C286' . . . 119.8(19) ? H286 C286 C281' . . . 100.5(15) ? H286 C286 C282' . . . 153.9(14) ? H286 C286 C284' . . . 123.7(15) ? H286 C286 C285' . . . 77.8(15) ? H286 C286 C286' . . . 18.4(16) ? C281' C286 C282' . . . 53.6(11) ? C281' C286 C284' . . . 134.5(12) ? C281' C286 C285' . . . 162.9(14) ? C281' C286 C286' . . . 97.4(17) ? C282' C286 C284' . . . 82.3(7) ? C282' C286 C285' . . . 127.7(10) ? C282' C286 C286' . . . 147.9(13) ? C284' C286 C285' . . . 46.2(9) ? C284' C286 C286' . . . 121(2) ? C285' C286 C286' . . . 75.5(18) ? C282 H282 H282' . . . 13(2) ? C285 H285 C284' . . . 35.0(11) ? C285 H285 C285' . . . 67.0(12) ? C284' H285 C285' . . . 93.3(15) ? C286 H286 C285' . . . 63.9(12) ? C286 H286 C286' . . . 48(4) ? C286 H286 H286' . . . 152(2) ? C285' H286 C286' . . . 66(4) ? C285' H286 H286' . . . 123(3) ? C286' H286 H286' . . . 107(4) ? C28 C281' C281 . . . 85.7(14) ? C28 C281' C282 . . . 98.5(9) ? C28 C281' C286 . . . 155(2) ? C28 C281' C282' . . . 115.1(12) ? C28 C281' C286' . . . 125.0(15) ? C281 C281' C282 . . . 13.5(14) ? C281 C281' C286 . . . 117(2) ? C281 C281' C282' . . . 29.4(14) ? C281 C281' C286' . . . 149(2) ? C282 C281' C286 . . . 105.1(11) ? C282 C281' C282' . . . 16.9(6) ? C282 C281' C286' . . . 136.4(10) ? C286 C281' C282' . . . 88.2(11) ? C286 C281' C286' . . . 33.0(8) ? C282' C281' C286' . . . 119.9(10) ? C281 C282' C282 . . . 112.4(16) ? C281 C282' C283 . . . 175.1(16) ? C281 C282' C286 . . . 53.6(10) ? C281 C282' C281' . . . 15.6(8) ? C281 C282' C283' . . . 135.7(16) ? C281 C282' H282' . . . 104(2) ? C282 C282' C283 . . . 71.5(16) ? C282 C282' C286 . . . 165.8(17) ? C282 C282' C281' . . . 127.7(16) ? C282 C282' C283' . . . 111(2) ? C282 C282' H282' . . . 12.5(18) ? C283 C282' C286 . . . 122.3(9) ? C283 C282' C281' . . . 159.9(12) ? C283 C282' C283' . . . 40.0(8) ? C283 C282' H282' . . . 80(2) ? C286 C282' C281' . . . 38.2(7) ? C286 C282' C283' . . . 82.3(9) ? C286 C282' H282' . . . 157(2) ? C281' C282' C283' . . . 120.1(13) ? C281' C282' H282' . . . 119.9(19) ? C283' C282' H282' . . . 120(2) ? C282 C283' C283 . . . 51.6(10) ? C282 C283' C284 . . . 167(2) ? C282 C283' C285 . . . 119.6(8) ? C282 C283' C282' . . . 21.6(9) ? C282 C283' C284' . . . 141.0(10) ? C282 C283' H283' . . . 99(2) ? C283 C283' C284 . . . 116.0(16) ? C283 C283' C285 . . . 170.1(18) ? C283 C283' C282' . . . 73.0(14) ? C283 C283' C284' . . . 166.5(16) ? C283 C283' H283' . . . 47.2(18) ? C284 C283' C285 . . . 72.2(15) ? C284 C283' C282' . . . 167.8(17) ? C284 C283' C284' . . . 51.8(15) ? C284 C283' H283' . . . 69(2) ? C285 C283' C282' . . . 98.0(10) ? C285 C283' C284' . . . 23.3(8) ? C285 C283' H283' . . . 141(2) ? C282' C283' C284' . . . 119.9(12) ? C282' C283' H283' . . . 120(2) ? C284' C283' H283' . . . 120(2) ? C284 C284' C285 . . . 106.5(18) ? C284 C284' C286 . . . 101.6(8) ? C284 C284' H285 . . . 154.8(14) ? C284 C284' C283' . . . 27.5(6) ? C284 C284' C285' . . . 146.9(11) ? C284 C284' H284' . . . 93(2) ? C285 C284' C286 . . . 18.6(11) ? C285 C284' H285 . . . 70(2) ? C285 C284' C283' . . . 83.6(16) ? C285 C284' C285' . . . 42.4(16) ? C285 C284' H284' . . . 148(3) ? C286 C284' H285 . . . 82.1(12) ? C286 C284' C283' . . . 75.1(7) ? C286 C284' C285' . . . 45.3(7) ? C286 C284' H284' . . . 164(2) ? H285 C284' C283' . . . 151.2(17) ? H285 C284' C285' . . . 42.5(11) ? H285 C284' H284' . . . 82(2) ? C283' C284' C285' . . . 120.1(10) ? C283' C284' H284' . . . 120(2) ? C285' C284' H284' . . . 120(2) ? C285 C285' C286 . . . 69.0(9) ? C285 C285' H285 . . . 56.6(13) ? C285 C285' H286 . . . 105.8(12) ? C285 C285' C284' . . . 21.9(7) ? C285 C285' C286' . . . 101.2(13) ? C285 C285' H285' . . . 137.1(19) ? C286 C285' H285 . . . 122.4(17) ? C286 C285' H286 . . . 38.3(6) ? C286 C285' C284' . . . 88.5(11) ? C286 C285' C286' . . . 32.2(8) ? C286 C285' H285' . . . 151(2) ? H285 C285' H286 . . . 147.0(18) ? H285 C285' C284' . . . 44.2(13) ? H285 C285' C286' . . . 151.7(18) ? H285 C285' H285' . . . 80.5(18) ? H286 C285' C284' . . . 126.5(13) ? H286 C285' C286' . . . 12.4(6) ? H286 C285' H285' . . . 112(2) ? C284' C285' C286' . . . 119.9(13) ? C284' C285' H285' . . . 120.1(19) ? C286' C285' H285' . . . 120(2) ? C281 C286' C285 . . . 79.8(6) ? C281 C286' C286 . . . 41.6(12) ? C281 C286' H286 . . . 117(6) ? C281 C286' C281' . . . 8.3(7) ? C281 C286' C285' . . . 111.8(9) ? C281 C286' H286' . . . 128(2) ? C285 C286' C286 . . . 39.7(12) ? C285 C286' H286 . . . 112(3) ? C285 C286' C281' . . . 88.0(9) ? C285 C286' C285' . . . 32.6(8) ? C285 C286' H286' . . . 151(2) ? C286 C286' H286 . . . 114(5) ? C286 C286' C281' . . . 49.6(14) ? C286 C286' C285' . . . 72.3(14) ? C286 C286' H286' . . . 162(4) ? H286 C286' C281' . . . 113(6) ? H286 C286' C285' . . . 101(4) ? H286 C286' H286' . . . 54(3) ? C281' C286' C285' . . . 120.1(12) ? C281' C286' H286' . . . 120(2) ? C285' C286' H286' . . . 120(3) ? C282 H282' H282 . . . 137(7) ? C282 H282' C282' . . . 30(5) ? H282 H282' C282' . . . 159(3) ? C283 H283' C284 . . . 109.0(15) ? C283 H283' C283' . . . 68.4(16) ? C284 H283' C283' . . . 40.7(13) ? C285 H284' C284' . . . 11.9(13) ? H286 H286' C286' . . . 19.3(14) ? Ru2 C201 C202 . . . 70.8(2) ? Ru2 C201 C205 . . . 72.8(2) ? Ru2 C201 H201 . . . 121.1(3) ? C202 C201 C205 . . . 106.9(4) ? C202 C201 H201 . . . 127.3(5) ? C205 C201 H201 . . . 125.8(5) ? Ru2 C202 C201 . . . 72.0(3) ? Ru2 C202 C203 . . . 72.6(3) ? Ru2 C202 H202 . . . 121.7(3) ? C201 C202 C203 . . . 108.4(5) ? C201 C202 H202 . . . 125.8(5) ? C203 C202 H202 . . . 125.8(5) ? Ru2 C203 C202 . . . 71.1(3) ? Ru2 C203 C204 . . . 72.9(3) ? Ru2 C203 H203 . . . 122.6(3) ? C202 C203 C204 . . . 108.7(4) ? C202 C203 H203 . . . 127.1(5) ? C204 C203 H203 . . . 124.1(5) ? Ru2 C204 C203 . . . 70.6(3) ? Ru2 C204 C205 . . . 71.5(3) ? Ru2 C204 H204 . . . 123.8(3) ? C203 C204 C205 . . . 106.9(4) ? C203 C204 H204 . . . 126.7(5) ? C205 C204 H204 . . . 126.4(5) ? Ru2 C205 C201 . . . 71.0(2) ? Ru2 C205 C204 . . . 72.2(2) ? Ru2 C205 H205 . . . 122.4(3) ? C201 C205 C204 . . . 109.1(4) ? C201 C205 H205 . . . 125.3(5) ? C204 C205 H205 . . . 125.6(5) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 C1111 3.608(4) . . ? Ru1 C1121 3.593(4) . . ? Ru1 C1122 3.792(4) . . ? Ru1 C1131 3.380(4) . . ? Ru1 C1136 3.676(5) . . ? Ru1 C1211 3.668(4) . . ? Ru1 C1221 3.366(5) . . ? Ru1 C1231 3.495(4) . . ? Ru1 C1236 3.656(4) . . ? Ru1 C12 3.166(4) . . ? Ru1 H1122 3.2163(4) . . ? Ru1 H1136 3.3093(5) . . ? Ru1 H1236 3.0960(4) . . ? Ru1 H101 2.8726(5) . . ? Ru1 H102 2.8838(4) . . ? Ru1 H103 2.8937(4) . . ? Ru1 H104 2.9071(5) . . ? Ru1 H105 2.8659(5) . . ? Ru2 C2111 3.647(4) . . ? Ru2 C2121 3.443(5) . . ? Ru2 C2122 3.716(5) . . ? Ru2 C2131 3.525(4) . . ? Ru2 C2136 3.666(5) . . ? Ru2 C2211 3.676(5) . . ? Ru2 C2221 3.496(5) . . ? Ru2 C2231 3.410(5) . . ? Ru2 C2236 3.847(5) . . ? Ru2 C22 3.143(5) . . ? Ru2 H2122 3.3192(5) . . ? Ru2 H2136 3.0911(5) . . ? Ru2 H2212 3.4562(4) . . ? Ru2 H2236 3.5350(6) . . ? Ru2 H201 2.8662(4) . . ? Ru2 H202 2.8651(5) . . ? Ru2 H203 2.8889(5) . . ? Ru2 H204 2.9307(5) . . ? Ru2 H205 2.9089(5) . . ? P11 C1112 2.810(4) . . ? P11 C1116 2.835(5) . . ? P11 C1122 2.815(5) . . ? P11 C1126 2.826(4) . . ? P11 C1132 2.856(4) . . ? P11 C1136 2.813(5) . . ? P11 C11 2.977(4) . . ? C1111 C1113 2.427(6) . . ? C1111 C1114 2.793(6) . . ? C1111 C1115 2.410(6) . . ? C1111 C1121 2.810(6) . . ? C1111 C1131 2.898(6) . . ? C1111 H1112 2.053(4) . . ? C1111 H1116 2.046(4) . . ? C1112 C1114 2.389(7) . . ? C1112 C1115 2.759(7) . . ? C1112 C1116 2.401(6) . . ? C1112 H1113 2.052(4) . . ? C1113 C1115 2.395(7) . . ? C1113 C1116 2.775(6) . . ? C1113 H1112 2.041(5) . . ? C1113 H1114 2.036(5) . . ? C1114 C1116 2.402(6) . . ? C1114 H1113 2.047(5) . . ? C1114 H1115 2.053(5) . . ? C1115 H1114 2.051(5) . . ? C1115 H1116 2.037(5) . . ? C1116 H1115 2.041(5) . . ? C1121 C1123 2.430(7) . . ? C1121 C1124 2.798(6) . . ? C1121 C1125 2.421(6) . . ? C1121 C1131 2.872(6) . . ? C1121 H1112 2.663(4) . . ? C1121 H1122 2.039(5) . . ? C1121 H1126 2.053(5) . . ? C1121 H1132 2.538(4) . . ? C1122 C1124 2.405(6) . . ? C1122 C1125 2.755(7) . . ? C1122 C1126 2.393(7) . . ? C1122 H1123 2.059(5) . . ? C1123 C1125 2.385(7) . . ? C1123 C1126 2.776(7) . . ? C1123 H1122 2.067(4) . . ? C1123 H1124 2.033(5) . . ? C1124 C1126 2.393(7) . . ? C1124 H1123 2.057(5) . . ? C1124 H1125 2.030(5) . . ? C1125 H1124 2.031(5) . . ? C1125 H1126 2.064(5) . . ? C1126 H1125 2.045(4) . . ? C1126 H1132 2.487(5) . . ? C1131 C1133 2.408(6) . . ? C1131 C1134 2.790(6) . . ? C1131 C1135 2.423(7) . . ? C1131 H1132 2.065(4) . . ? C1131 H1136 2.042(4) . . ? C1132 C1134 2.401(7) . . ? C1132 C1135 2.780(6) . . ? C1132 C1136 2.402(6) . . ? C1132 H1133 2.033(4) . . ? C1133 C1135 2.378(6) . . ? C1133 C1136 2.751(5) . . ? C1133 H1132 2.059(5) . . ? C1133 H1134 2.034(5) . . ? C1134 C1136 2.400(6) . . ? C1134 H1133 2.024(5) . . ? C1134 H1135 2.058(4) . . ? C1135 H1134 2.051(4) . . ? C1135 H1136 2.042(4) . . ? C1136 H1116 2.662(4) . . ? C1136 H1135 2.054(5) . . ? P12 C1212 2.850(5) . . ? P12 C1216 2.777(5) . . ? P12 C1222 2.795(5) . . ? P12 C1226 2.806(6) . . ? P12 C1232 2.816(4) . . ? P12 C1236 2.819(4) . . ? P12 C11 3.021(5) . . ? C1211 C1213 2.412(6) . . ? C1211 C1214 2.789(6) . . ? C1211 C1215 2.421(7) . . ? C1211 C1221 2.904(6) . . ? C1211 C1231 2.776(6) . . ? C1211 H1212 2.045(4) . . ? C1211 H1216 2.056(5) . . ? C1212 C1214 2.391(7) . . ? C1212 C1215 2.767(7) . . ? C1212 C1216 2.392(7) . . ? C1212 H1213 2.049(4) . . ? C1213 C1215 2.386(7) . . ? C1213 C1216 2.756(6) . . ? C1213 H1212 2.048(5) . . ? C1213 H1214 2.031(5) . . ? C1214 C1216 2.396(6) . . ? C1214 H1213 2.041(5) . . ? C1214 H1215 2.042(5) . . ? C1215 H1214 2.044(5) . . ? C1215 H1216 2.048(5) . . ? C1216 H1215 2.061(5) . . ? C1221 C1223 2.418(6) . . ? C1221 C1224 2.790(7) . . ? C1221 C1225 2.415(8) . . ? C1221 C1231 2.874(6) . . ? C1221 H1212 2.679(4) . . ? C1221 H1222 2.061(4) . . ? C1221 H1226 2.045(5) . . ? C1222 C1224 2.398(8) . . ? C1222 C1225 2.757(8) . . ? C1222 C1226 2.393(7) . . ? C1222 H1223 2.053(4) . . ? C1223 C1225 2.380(8) . . ? C1223 C1226 2.761(7) . . ? C1223 H1222 2.055(5) . . ? C1223 H1224 2.040(6) . . ? C1224 C1226 2.385(7) . . ? C1224 H1223 2.062(6) . . ? C1224 H1225 2.024(6) . . ? C1225 H1224 2.039(5) . . ? C1225 H1226 2.045(5) . . ? C1226 H1225 2.055(5) . . ? C1231 C1233 2.407(6) . . ? C1231 C1234 2.774(6) . . ? C1231 C1235 2.414(6) . . ? C1231 H1226 2.657(5) . . ? C1231 H1232 2.066(4) . . ? C1231 H1236 2.053(5) . . ? C1232 C1234 2.381(6) . . ? C1232 C1235 2.766(7) . . ? C1232 C1236 2.399(7) . . ? C1232 H1233 2.038(4) . . ? C1233 C1235 2.385(7) . . ? C1233 C1236 2.759(7) . . ? C1233 H1232 2.045(5) . . ? C1233 H1234 2.035(5) . . ? C1234 C1236 2.389(6) . . ? C1234 H1233 2.045(5) . . ? C1234 H1235 2.045(5) . . ? C1235 H1234 2.040(4) . . ? C1235 H1236 2.053(4) . . ? C1236 H1235 2.064(4) . . ? C11 C13 2.600(6) . . ? C11 H1136 2.548(4) . . ? C11 H1216 2.622(4) . . ? C11 H1236 2.609(4) . . ? C12 C14 2.430(6) . . ? C12 C141 2.843(6) . . ? C12 C15 2.475(7) . . ? C13 C141 2.422(7) . . ? C13 C142 2.444(6) . . ? C13 C16 2.498(7) . . ? C13 C161 2.931(6) . . ? C13 C17 2.516(7) . . ? C14 N141 2.571(7) . . ? C14 N142 2.570(6) . . ? C14 C15 2.501(7) . . ? C141 C142 2.451(7) . . ? C142 C15 2.857(6) . . ? N142 H2225 2.586(4) . '4 564' ? N142 H2226 2.600(4) . '4 564' ? C15 C161 2.432(6) . . ? C15 C162 2.413(7) . . ? C15 C18 2.599(7) . . ? C16 N161 2.579(7) . . ? C16 N162 2.591(8) . . ? C16 C17 2.405(6) . . ? C161 C162 2.451(8) . . ? N161 H185 2.606(5) . '4 564' ? C162 C17 2.796(6) . . ? N162 H285' 2.69(2) . '3 665' ? N162 H2126 2.638(5) . . ? C17 C181 2.618(7) . . ? C18 C182 2.452(7) . . ? C18 C186 2.455(8) . . ? C18 H182 2.632(5) . . ? C18 H186 2.624(5) . . ? C181 C183 2.390(7) . . ? C181 C184 2.765(8) . . ? C181 C185 2.404(8) . . ? C181 H182 2.045(5) . . ? C181 H186 2.049(5) . . ? C182 C184 2.407(9) . . ? C182 C185 2.768(9) . . ? C182 C186 2.394(8) . . ? C182 H183 2.073(5) . . ? C183 C185 2.381(9) . . ? C183 C186 2.758(8) . . ? C183 H182 2.054(7) . . ? C183 H184 2.055(7) . . ? C184 C186 2.384(7) . . ? C184 H183 2.052(7) . . ? C184 H185 2.017(7) . . ? C185 H184 2.029(5) . . ? C185 H186 2.053(5) . . ? C186 H185 2.066(6) . . ? C101 C103 2.290(6) . . ? C101 C104 2.290(6) . . ? C101 H102 2.141(5) . . ? C101 H105 2.114(5) . . ? C102 C104 2.290(7) . . ? C102 C105 2.280(7) . . ? C102 H101 2.135(4) . . ? C102 H103 2.138(4) . . ? C103 C105 2.281(6) . . ? C103 H102 2.146(5) . . ? C103 H104 2.137(5) . . ? C104 H103 2.124(5) . . ? C104 H105 2.128(4) . . ? C105 H101 2.119(5) . . ? C105 H104 2.130(4) . . ? P21 C2112 2.820(5) . . ? P21 C2116 2.833(5) . . ? P21 C2122 2.791(5) . . ? P21 C2126 2.854(5) . . ? P21 C2132 2.833(5) . . ? P21 C2136 2.811(5) . . ? P21 C21 3.004(5) . . ? C2111 C2113 2.417(7) . . ? C2111 C2114 2.799(7) . . ? C2111 C2115 2.423(6) . . ? C2111 C2121 2.852(6) . . ? C2111 C2131 2.814(7) . . ? C2111 H2112 2.049(5) . . ? C2111 H2116 2.057(5) . . ? C2112 C2114 2.392(7) . . ? C2112 C2115 2.753(7) . . ? C2112 C2116 2.383(8) . . ? C2112 H2113 2.032(5) . . ? C2113 C2115 2.383(8) . . ? C2113 C2116 2.753(8) . . ? C2113 H2112 2.035(5) . . ? C2113 H2114 2.052(5) . . ? C2114 C2116 2.388(8) . . ? C2114 H283 2.690(9) . '3 665' ? C2114 H2113 2.044(6) . . ? C2114 H2115 2.027(6) . . ? C2115 H2114 2.032(6) . . ? C2115 H2116 2.031(5) . . ? C2116 H2115 2.049(4) . . ? C2116 H2212 2.613(5) . . ? C2121 C2123 2.425(8) . . ? C2121 C2124 2.791(8) . . ? C2121 C2125 2.412(7) . . ? C2121 C2131 2.898(7) . . ? C2121 H2122 2.054(5) . . ? C2121 H2126 2.050(5) . . ? C2122 C2124 2.392(7) . . ? C2122 C2125 2.760(8) . . ? C2122 C2126 2.395(8) . . ? C2122 H2112 2.639(5) . . ? C2122 H2123 2.046(5) . . ? C2123 C2125 2.387(9) . . ? C2123 C2126 2.767(8) . . ? C2123 H2122 2.048(6) . . ? C2123 H2124 2.052(6) . . ? C2124 C2126 2.395(9) . . ? C2124 H2123 2.045(6) . . ? C2124 H2125 2.041(7) . . ? C2125 H2124 2.043(7) . . ? C2125 H2126 2.048(6) . . ? C2126 H284' 2.645(13) . '3 665' ? C2126 H2125 2.055(5) . . ? C2131 C2133 2.426(6) . . ? C2131 C2134 2.791(7) . . ? C2131 C2135 2.419(7) . . ? C2131 H2116 2.676(4) . . ? C2131 H2126 2.627(5) . . ? C2131 H2132 2.062(4) . . ? C2131 H2136 2.037(4) . . ? C2132 C2134 2.379(8) . . ? C2132 C2135 2.752(7) . . ? C2132 C2136 2.370(6) . . ? C2132 H2126 2.491(5) . . ? C2132 H2133 2.036(5) . . ? C2133 C2135 2.383(7) . . ? C2133 C2136 2.760(6) . . ? C2133 H2132 2.041(6) . . ? C2133 H2134 2.030(6) . . ? C2134 C2136 2.403(6) . . ? C2134 H2133 2.032(5) . . ? C2134 H2135 2.041(5) . . ? C2135 H2134 2.043(5) . . ? C2135 H2136 2.053(5) . . ? C2136 H2135 2.067(5) . . ? P22 C2212 2.840(4) . . ? P22 C2216 2.774(6) . . ? P22 C2222 2.827(5) . . ? P22 C2226 2.816(5) . . ? P22 C2232 2.874(5) . . ? P22 C2236 2.759(5) . . ? P22 C21 3.017(5) . . ? P22 H2236 2.7956(14) . . ? C2211 C2213 2.414(6) . . ? C2211 C2214 2.788(7) . . ? C2211 C2215 2.407(8) . . ? C2211 C2221 2.848(7) . . ? C2211 C2231 2.722(6) . . ? C2211 H2212 2.049(5) . . ? C2211 H2216 2.052(5) . . ? C2211 H2222 2.584(5) . . ? C2212 C2214 2.383(7) . . ? C2212 C2215 2.747(8) . . ? C2212 C2216 2.385(8) . . ? C2212 H2213 2.053(4) . . ? C2213 C2215 2.382(9) . . ? C2213 C2216 2.762(8) . . ? C2213 H2212 2.056(5) . . ? C2213 H2214 2.042(5) . . ? C2214 C2216 2.401(7) . . ? C2214 H2213 2.031(6) . . ? C2214 H2215 2.064(6) . . ? C2215 H2214 2.043(6) . . ? C2215 H2216 2.048(6) . . ? C2216 H2215 2.040(6) . . ? C2216 H2222 2.579(6) . . ? C2221 C2223 2.423(7) . . ? C2221 C2224 2.811(8) . . ? C2221 C2225 2.428(7) . . ? C2221 C2231 2.952(7) . . ? C2221 H2222 2.053(4) . . ? C2221 H2226 2.044(4) . . ? C2222 C2224 2.411(8) . . ? C2222 C2225 2.764(7) . . ? C2222 C2226 2.384(6) . . ? C2222 H2223 2.036(5) . . ? C2223 C2225 2.374(6) . . ? C2223 C2226 2.744(7) . . ? C2223 H2222 2.042(6) . . ? C2223 H2224 2.043(6) . . ? C2224 C2226 2.388(8) . . ? C2224 H2223 2.049(5) . . ? C2224 H2225 2.032(5) . . ? C2225 H2224 2.038(5) . . ? C2225 H2226 2.037(5) . . ? C2226 H2225 2.058(5) . . ? C2226 H2232 2.665(5) . . ? C2231 C2233 2.402(7) . . ? C2231 C2234 2.785(7) . . ? C2231 C2235 2.430(7) . . ? C2231 H2232 2.061(5) . . ? C2231 H2236 2.040(5) . . ? C2232 C2234 2.406(7) . . ? C2232 C2235 2.796(8) . . ? C2232 C2236 2.399(8) . . ? C2232 H2233 2.059(5) . . ? C2233 C2235 2.393(8) . . ? C2233 C2236 2.744(8) . . ? C2233 H2232 2.064(6) . . ? C2233 H2234 2.027(6) . . ? C2234 C2236 2.389(7) . . ? C2234 H2233 2.015(6) . . ? C2234 H2235 2.058(6) . . ? C2235 H2234 2.061(6) . . ? C2235 H2236 2.034(5) . . ? C2236 H2235 2.067(5) . . ? C21 C23 2.591(7) . . ? C21 C202 2.998(6) . . ? C21 H2136 2.669(5) . . ? C21 H2212 2.518(4) . . ? C22 C24 2.433(7) . . ? C22 C241 2.861(7) . . ? C22 C25 2.442(6) . . ? C23 C241 2.435(7) . . ? C23 C242 2.478(7) . . ? C23 C26 2.499(6) . . ? C23 C261 2.888(7) . . ? C23 C27 2.490(6) . . ? C24 N241 2.574(6) . . ? C24 N242 2.573(6) . . ? C24 C25 2.509(7) . . ? C241 C242 2.444(6) . . ? C242 C25 2.940(7) . . ? N242 H1225 2.621(5) . '3 765' ? N242 H205 2.651(4) . '4 554' ? C25 C261 2.444(6) . . ? C25 C262 2.454(7) . . ? C25 C28 2.582(6) . . ? C26 N261 2.568(6) . . ? C26 N262 2.583(6) . . ? C26 C27 2.435(6) . . ? C261 C262 2.441(6) . . ? C262 C27 2.879(7) . . ? C27 C281 2.633(9) . . ? C27 C281' 2.561(12) . . ? C28 C282 2.533(12) . . ? C28 C286 2.419(11) . . ? C28 H286 2.551(17) . . ? C28 C282' 2.364(16) . . ? C28 C286' 2.49(2) . . ? C28 H282' 2.51(3) . . ? C28 H286' 2.70(3) . . ? C281 C283 2.425(11) . . ? C281 C284 2.800(10) . . ? C281 C285 2.425(9) . . ? C281 H282 2.05(2) . . ? C281 H286 2.047(16) . . ? C281 C283' 2.202(15) . . ? C281 C284' 2.844(12) . . ? C281 C285' 2.727(15) . . ? C281 H282' 1.52(3) . . ? C281 H286' 2.58(2) . . ? C282 C284 2.425(9) . . ? C282 C285 2.801(11) . . ? C282 C286 2.425(13) . . ? C282 H283 2.048(13) . . ? C282 H283' 2.14(2) . . ? C283 C285 2.424(13) . . ? C283 C286 2.800(8) . . ? C283 H282 2.049(13) . . ? C283 H284 2.047(14) . . ? C283 C281' 2.81(2) . . ? C283 C284' 2.363(18) . . ? C283 H282' 1.59(2) . . ? C284 C286 2.426(11) . . ? C284 H283 2.047(16) . . ? C284 H285 2.05(2) . . ? C284 C281' 2.963(16) . . ? C284 C282' 2.048(14) . . ? C284 C285' 2.42(2) . . ? C284 H282' 2.68(2) . . ? C284 H284' 1.50(2) . . ? C285 H284 2.048(18) . . ? C285 H286 2.048(13) . . ? C285 C281' 2.325(12) . . ? C285 C282' 2.155(15) . . ? C285 H283' 2.27(2) . . ? C285 H285' 1.86(3) . . ? C286 H285 2.047(13) . . ? C286 C283' 2.079(10) . . ? C286 H282' 2.64(3) . . ? C286 H285' 2.25(2) . . ? C286 H286' 1.699(17) . . ? H282 H283 2.351(17) . . ? H282 C281' 2.57(3) . . ? H282 C282' 1.63(2) . . ? H282 C283' 2.66(2) . . ? H283 H284 2.35(2) . . ? H283 C282' 2.318(19) . . ? H283 C283' 1.838(16) . . ? H283 H282' 2.15(3) . . ? H283 H283' 1.12(3) . . ? H284 H285 2.35(2) . . ? H284 C283' 1.581(18) . . ? H284 C284' 1.58(2) . . ? H284 H283' 1.32(3) . . ? H284 H284' 1.32(3) . . ? H284 H2132 2.142(14) . '3 665' ? H285 H286 2.350(17) . . ? H285 C283' 2.31(2) . . ? H285 C286' 2.278(17) . . ? H285 H284' 1.27(3) . . ? H285 H285' 1.23(3) . . ? H286 C281' 1.56(2) . . ? H286 C282' 2.62(2) . . ? H286 C284' 2.588(19) . . ? H286 H285' 2.06(3) . . ? C281' C283' 2.43(2) . . ? C281' C284' 2.800(15) . . ? C281' C285' 2.427(16) . . ? C281' H282' 2.05(3) . . ? C281' H286' 2.05(3) . . ? C282' C284' 2.424(16) . . ? C282' C285' 2.80(2) . . ? C282' C286' 2.42(2) . . ? C282' H283' 2.05(2) . . ? C283' C285' 2.43(2) . . ? C283' C286' 2.800(14) . . ? C283' H282' 2.05(3) . . ? C283' H284' 2.05(2) . . ? C284' C286' 2.423(19) . . ? C284' H283' 2.05(3) . . ? C284' H285' 2.05(3) . . ? C285' H284' 2.05(3) . . ? C285' H286' 2.05(2) . . ? C286' H285' 2.05(3) . . ? H282' H283' 2.35(3) . . ? H283' H284' 2.35(4) . . ? H284' H285' 2.35(4) . . ? H284' H2126 2.353(15) . '3 665' ? H284' H2132 2.14(3) . '3 665' ? H285' H286' 2.35(3) . . ? C201 C203 2.284(7) . . ? C201 C204 2.295(7) . . ? C201 H202 2.151(5) . . ? C201 H205 2.124(5) . . ? C202 C204 2.280(8) . . ? C202 C205 2.271(7) . . ? C202 H201 2.156(5) . . ? C202 H203 2.128(5) . . ? C203 C205 2.270(7) . . ? C203 H202 2.121(5) . . ? C203 H204 2.143(5) . . ? C204 H203 2.119(5) . . ? C204 H205 2.136(5) . . ? C205 H201 2.123(5) . . ? C205 H204 2.141(5) . . ? H1112 H1113 2.3471(2) . . ? H1113 H1114 2.3482(2) . . ? H1114 H1115 2.3557(3) . . ? H1115 H1116 2.3421(2) . . ? H1116 H1136 2.3553(2) . . ? H1122 H1123 2.36918(19) . . ? H1123 H1124 2.3452(2) . . ? H1124 H1125 2.3425(2) . . ? H1125 H1126 2.36409(19) . . ? H1132 H1133 2.3432(2) . . ? H1133 H1134 2.3316(2) . . ? H1134 H1135 2.3693(2) . . ? H1135 H1136 2.3430(2) . . ? H1212 H1213 2.3527(2) . . ? H1213 H1214 2.3393(2) . . ? H1214 H1215 2.3407(2) . . ? H1215 H1216 2.3633(2) . . ? H1222 H1223 2.3556(3) . . ? H1223 H1224 2.34926(18) . . ? H1224 H1225 2.33919(17) . . ? H1225 H1226 2.3573(3) . . ? H1232 H1233 2.3404(2) . . ? H1233 H1234 2.3426(2) . . ? H1234 H1235 2.3474(2) . . ? H1235 H1236 2.3635(2) . . ? H182 H183 2.3791(3) . . ? H183 H184 2.3484(2) . . ? H184 H185 2.31594(17) . . ? H185 H186 2.3739(3) . . ? H2112 H2113 2.3259(2) . . ? H2112 H2215 2.3526(2) . '2 655' ? H2113 H2114 2.3599(2) . . ? H2114 H2115 2.3213(2) . . ? H2115 H2116 2.3391(2) . . ? H2122 H2123 2.3511(2) . . ? H2123 H2124 2.3593(2) . . ? H2124 H2125 2.3396(3) . . ? H2125 H2126 2.3556(2) . . ? H2132 H2133 2.3312(2) . . ? H2133 H2134 2.3328(2) . . ? H2134 H2135 2.35131(18) . . ? H2135 H2136 2.3530(2) . . ? H2212 H2213 2.36710(17) . . ? H2213 H2214 2.34064(17) . . ? H2214 H2215 2.3645(3) . . ? H2215 H2216 2.33649(16) . . ? H2222 H2223 2.32293(16) . . ? H2223 H2224 2.3576(2) . . ? H2224 H2225 2.3356(2) . . ? H2225 H2226 2.35186(17) . . ? H2226 H205 2.3201(2) . . ? H2232 H2233 2.3724(2) . . ? H2233 H2234 2.30611(17) . . ? H2234 H2235 2.3646(3) . . ? H2235 H2236 2.3651(2) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 3968 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 35 _reflns_limit_k_min 0 _reflns_limit_k_max 22 _reflns_limit_l_min -32 _reflns_limit_l_max 31 _reflns_number_observed ? _reflns_d_resolution_high .724 _reflns_d_resolution_low 25.101 _diffrn_reflns_av_sigmaI/netI .197 _diffrn_reflns_theta_min .81 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .131 _refine_ls_wR_factor_all .068 _refine_ls_goodness_of_fit_all 1.211 _refine_ls_shift/su_mean .003 data_br646 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C58 H42 Cl2 Co2 O6 P2 Ru1' _chemical_formula_moiety ? _chemical_formula_weight 1186.76 _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 11.8310(10) _cell_length_b 14.1950(10) _cell_length_c 17.632(2) _cell_angle_alpha 95.4530(10) _cell_angle_beta 104.2380(10) _cell_angle_gamma 112.8470(10) _cell_volume 2584.1(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.525 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2 _cell_measurement_theta_max 28 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu 1.14 _exptl_crystal_description block _exptl_crystal_size_max .35 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .10 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .737 _exptl_absorpt_correction_T_max .850 _diffrn_reflns_number 30223 _reflns_number_total 12625 _reflns_Friedel_coverage 0 _reflns_number_gt 9742 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.13 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .026 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .038 _refine_ls_wR_factor_ref .046 _refine_ls_goodness_of_fit_ref 1.349 _refine_ls_number_reflns 9742 _refine_ls_number_parameters 641 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .049 _refine_diff_density_min -.672 _refine_diff_density_max .994 _refine_ls_extinction_method ? _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 116 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 84 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cl ? 0 4 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1' Co ? 0 4 .299 .973 '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' P ? 0 4 .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 Ru1 .08701(2) .160087(18) .218854(13) .01612(9) Uani ? ? 1.00000 ? ? Co2 .46752(4) -.02104(3) .16499(3) .02498(17) Uani ? ? 1.00000 ? ? Co3 .41843(4) -.09440(3) .28105(2) .02445(17) Uani ? ? 1.00000 ? ? C21 .5916(3) .1106(3) .2135(2) .0330(14) Uani ? ? 1.00000 ? ? O21 .6654(2) .19365(19) .24475(16) .0474(12) Uani ? ? 1.00000 ? ? C22 .4034(3) .0001(3) .0680(2) .0366(15) Uani ? ? 1.00000 ? ? O22 .3596(3) .0117(2) .00713(16) .0589(14) Uani ? ? 1.00000 ? ? C23 .5496(3) -.1005(3) .1422(2) .0328(14) Uani ? ? 1.00000 ? ? O23 .5952(2) -.1544(2) .12859(16) .0480(12) Uani ? ? 1.00000 ? ? O31 .6423(2) .0792(2) .40079(15) .0448(11) Uani ? ? 1.00000 ? ? C31 .5565(3) .0109(3) .3554(2) .0300(13) Uani ? ? 1.00000 ? ? C32 .3064(3) -.1340(2) .3363(2) .0304(13) Uani ? ? 1.00000 ? ? O32 .2330(2) -.1596(2) .37077(16) .0446(12) Uani ? ? 1.00000 ? ? C33 .4485(3) -.2113(3) .2684(2) .0315(14) Uani ? ? 1.00000 ? ? O33 .4591(2) -.28689(19) .25631(15) .0420(11) Uani ? ? 1.00000 ? ? P1 .25584(7) .32035(6) .23852(4) .0179(3) Uani ? ? 1.00000 ? ? C111 .4216(3) .3680(2) .30708(17) .0193(11) Uani ? ? 1.00000 ? ? C112 .4693(3) .2973(2) .33437(17) .0216(11) Uani ? ? 1.00000 ? ? C113 .5982(3) .3334(2) .38073(18) .0252(12) Uani ? ? 1.00000 ? ? C114 .6786(3) .4397(2) .40107(18) .0257(12) Uani ? ? 1.00000 ? ? C115 .6322(3) .5097(2) .37363(18) .0252(12) Uani ? ? 1.00000 ? ? C116 .5051(3) .4746(2) .32617(18) .0236(12) Uani ? ? 1.00000 ? ? C121 .2993(3) .3392(2) .14528(17) .0225(11) Uani ? ? 1.00000 ? ? C122 .2947(3) .2525(3) .09795(19) .0281(13) Uani ? ? 1.00000 ? ? C123 .3303(3) .2621(3) .0283(2) .0381(15) Uani ? ? 1.00000 ? ? C124 .3680(3) .3553(3) .0050(2) .0419(16) Uani ? ? 1.00000 ? ? C125 .3741(3) .4415(3) .0515(2) .0420(16) Uani ? ? 1.00000 ? ? C126 .3412(3) .4352(3) .1226(2) .0315(13) Uani ? ? 1.00000 ? ? C131 .2129(3) .4283(2) .26276(18) .0207(11) Uani ? ? 1.00000 ? ? C132 .1316(3) .4515(2) .20352(19) .0286(13) Uani ? ? 1.00000 ? ? C133 .0873(3) .5254(3) .2225(2) .0373(15) Uani ? ? 1.00000 ? ? C134 .1234(3) .5769(3) .3010(2) .0370(15) Uani ? ? 1.00000 ? ? C135 .2036(3) .5542(2) .3607(2) .0287(13) Uani ? ? 1.00000 ? ? C136 .2475(3) .4803(2) .34161(18) .0239(12) Uani ? ? 1.00000 ? ? P2 .09150(7) .14964(6) .34813(4) .0172(3) Uani ? ? 1.00000 ? ? C211 .2426(3) .1732(2) .42339(16) .0189(11) Uani ? ? 1.00000 ? ? C212 .3213(3) .2732(2) .47104(18) .0234(12) Uani ? ? 1.00000 ? ? C213 .4413(3) .2952(2) .52378(18) .0279(12) Uani ? ? 1.00000 ? ? C214 .4846(3) .2178(3) .52909(18) .0285(13) Uani ? ? 1.00000 ? ? C215 .4080(3) .1183(3) .48237(19) .0287(13) Uani ? ? 1.00000 ? ? C216 .2874(3) .0956(2) .43004(17) .0234(12) Uani ? ? 1.00000 ? ? C221 -.0193(3) .0152(2) .34775(17) .0207(11) Uani ? ? 1.00000 ? ? C222 -.0063(3) -.0677(2) .30853(18) .0237(12) Uani ? ? 1.00000 ? ? C223 -.0963(3) -.1715(2) .29848(19) .0283(13) Uani ? ? 1.00000 ? ? C224 -.1990(3) -.1913(2) .3285(2) .0307(13) Uani ? ? 1.00000 ? ? C225 -.2117(3) -.1106(3) .3687(2) .0301(13) Uani ? ? 1.00000 ? ? C226 -.1232(3) -.0069(2) .37881(18) .0243(12) Uani ? ? 1.00000 ? ? C231 .0350(3) .2304(2) .40244(17) .0198(11) Uani ? ? 1.00000 ? ? C232 .0409(3) .2293(2) .48268(18) .0257(12) Uani ? ? 1.00000 ? ? C233 -.0018(3) .2908(3) .52296(18) .0289(13) Uani ? ? 1.00000 ? ? C234 -.0511(3) .3535(3) .4843(2) .0311(13) Uani ? ? 1.00000 ? ? C235 -.0576(3) .3546(3) .4048(2) .0294(13) Uani ? ? 1.00000 ? ? C236 -.0140(3) .2935(2) .36423(17) .0225(11) Uani ? ? 1.00000 ? ? C1 .2052(3) .0908(2) .22621(16) .0195(11) Uani ? ? 1.00000 ? ? C2 .2659(3) .0385(2) .22153(17) .0209(11) Uani ? ? 1.00000 ? ? C3 .3289(3) -.0248(2) .21234(17) .0229(12) Uani ? ? 1.00000 ? ? C4 .3045(3) -.1204(2) .17248(18) .0238(12) Uani ? ? 1.00000 ? ? C41 .1892(3) -.2105(2) .12136(18) .0247(12) Uani ? ? 1.00000 ? ? C42 .1931(3) -.2815(3) .0630(2) .0325(14) Uani ? ? 1.00000 ? ? C43 .0812(3) -.3634(3) .0154(2) .0392(15) Uani ? ? 1.00000 ? ? C44 -.0367(3) -.3778(3) .0258(2) .0397(15) Uani ? ? 1.00000 ? ? C45 -.0414(3) -.3080(3) .0828(2) .0362(15) Uani ? ? 1.00000 ? ? C46 .0697(3) -.2246(3) .1299(2) .0329(14) Uani ? ? 1.00000 ? ? C01 -.0237(3) .0702(3) .09362(18) .0332(14) Uani ? ? 1.00000 ? ? C02 -.0914(3) .0218(3) .1450(2) .0316(13) Uani ? ? 1.00000 ? ? C03 -.1284(3) .0937(3) .18116(18) .0282(13) Uani ? ? 1.00000 ? ? C04 -.0850(3) .1863(2) .15173(18) .0265(12) Uani ? ? 1.00000 ? ? C05 -.0193(3) .1718(3) .09732(18) .0290(13) Uani ? ? 1.00000 ? ? Cl1 .69765(12) .34866(11) .10586(7) .0711(6) Uani ? ? 1.00000 ? ? Cl2 .74356(13) .54703(9) .19858(8) .0818(6) Uani ? ? 1.00000 ? ? C0 .6588(4) .4115(3) .1792(2) .0434(17) Uani ? ? 1.00000 ? ? H112 .41331 .22369 .32119 .02800 Uiso ? ? 1.00000 ? ? H113 .63083 .28435 .39805 .03200 Uiso ? ? 1.00000 ? ? H114 .76605 .46414 .43470 .03400 Uiso ? ? 1.00000 ? ? H115 .68790 .58332 .38720 .03300 Uiso ? ? 1.00000 ? ? H116 .47392 .52349 .30647 .03100 Uiso ? ? 1.00000 ? ? H122 .26810 .18585 .11390 .03700 Uiso ? ? 1.00000 ? ? H123 .32757 .20126 -.00396 .04700 Uiso ? ? 1.00000 ? ? H124 .39030 .36093 -.04425 .05400 Uiso ? ? 1.00000 ? ? H125 .40219 .50783 .03531 .05200 Uiso ? ? 1.00000 ? ? H126 .34745 .49631 .15525 .04200 Uiso ? ? 1.00000 ? ? H132 .10679 .41630 .14821 .03800 Uiso ? ? 1.00000 ? ? H133 .03210 .54097 .17990 .04800 Uiso ? ? 1.00000 ? ? H134 .09171 .62724 .31369 .04900 Uiso ? ? 1.00000 ? ? H135 .22972 .59052 .41591 .03900 Uiso ? ? 1.00000 ? ? H136 .30231 .46407 .38317 .03200 Uiso ? ? 1.00000 ? ? H212 .29207 .32710 .46791 .03100 Uiso ? ? 1.00000 ? ? H213 .49404 .36436 .55613 .03600 Uiso ? ? 1.00000 ? ? H214 .56791 .23316 .56577 .03700 Uiso ? ? 1.00000 ? ? H215 .43743 .06401 .48526 .03700 Uiso ? ? 1.00000 ? ? H216 .23374 .02643 .39811 .03200 Uiso ? ? 1.00000 ? ? H222 .06611 -.05389 .28835 .03200 Uiso ? ? 1.00000 ? ? H223 -.08701 -.22837 .26983 .03800 Uiso ? ? 1.00000 ? ? H224 -.26114 -.26222 .32129 .04000 Uiso ? ? 1.00000 ? ? H225 -.28269 -.12519 .39021 .03900 Uiso ? ? 1.00000 ? ? H226 -.13297 .04952 .40706 .03200 Uiso ? ? 1.00000 ? ? H232 .07558 .18672 .51033 .03400 Uiso ? ? 1.00000 ? ? H233 .00324 .29081 .57782 .03700 Uiso ? ? 1.00000 ? ? H234 -.08141 .39545 .51196 .03900 Uiso ? ? 1.00000 ? ? H235 -.09228 .39767 .37756 .03800 Uiso ? ? 1.00000 ? ? H236 -.01882 .29452 .30889 .03300 Uiso ? ? 1.00000 ? ? H42 .27548 -.27329 .05686 .04200 Uiso ? ? 1.00000 ? ? H43 .08448 -.41125 -.02568 .04900 Uiso ? ? 1.00000 ? ? H44 -.11473 -.43614 -.00757 .05100 Uiso ? ? 1.00000 ? ? H45 -.12335 -.31728 .08986 .04700 Uiso ? ? 1.00000 ? ? H46 .06535 -.17542 .16929 .04300 Uiso ? ? 1.00000 ? ? H01 .01302 .03969 .06094 .04200 Uiso ? ? 1.00000 ? ? H02 -.10952 -.04742 .15354 .03900 Uiso ? ? 1.00000 ? ? H03 -.17361 .08211 .22038 .03800 Uiso ? ? 1.00000 ? ? H04 -.09806 .24774 .16539 .03300 Uiso ? ? 1.00000 ? ? H05 .02096 .22175 .06806 .03900 Uiso ? ? 1.00000 ? ? H0a .56770 .39293 .16152 .05400 Uiso ? ? 1.00000 ? ? H0b .67754 .38716 .22755 .05400 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 .01510(11) .01781(12) .01579(12) .00738(9) .00536(9) .00195(9) Co2 .0230(2) .0281(2) .0278(2) .01285(18) .01152(18) .00542(19) Co3 .0254(2) .0257(2) .0254(2) .01373(19) .00856(18) .00541(18) C21 .0294(17) .035(2) .040(2) .0153(15) .0147(15) .0099(16) O21 .0437(15) .0293(14) .0593(18) .0062(12) .0178(13) .0008(12) C22 .0319(18) .046(2) .037(2) .0171(16) .0159(16) .0112(17) O22 .0533(17) .087(2) .0413(17) .0320(16) .0132(13) .0287(16) C23 .0301(17) .037(2) .036(2) .0148(15) .0166(15) .0091(16) O23 .0575(17) .0488(17) .0612(18) .0352(14) .0359(14) .0141(14) O31 .0372(14) .0419(16) .0437(16) .0112(12) .0059(12) .0002(12) C31 .0314(17) .0326(19) .0317(19) .0187(15) .0105(14) .0083(15) C32 .0351(18) .0272(18) .034(2) .0185(15) .0115(15) .0060(15) O32 .0511(15) .0375(15) .0604(18) .0219(13) .0354(14) .0168(13) C33 .0355(18) .0315(19) .0315(19) .0189(15) .0086(15) .0093(15) O33 .0529(16) .0346(14) .0491(16) .0278(13) .0181(13) .0087(12) P1 .0166(3) .0193(4) .0183(4) .0077(3) .0062(3) .0037(3) C111 .0192(14) .0209(15) .0174(15) .0077(12) .0069(11) .0029(12) C112 .0193(14) .0220(16) .0234(16) .0079(12) .0084(12) .0039(12) C113 .0245(15) .0293(17) .0276(17) .0166(14) .0085(13) .0081(14) C114 .0184(14) .0324(18) .0231(16) .0089(13) .0050(12) .0031(13) C115 .0209(15) .0199(16) .0291(17) .0040(13) .0071(13) .0016(13) C116 .0215(15) .0230(16) .0261(17) .0092(13) .0075(12) .0060(13) C121 .0167(14) .0307(17) .0188(15) .0081(13) .0065(12) .0064(13) C122 .0234(15) .0346(19) .0265(17) .0107(14) .0109(13) .0069(14) C123 .0293(18) .054(2) .0278(19) .0130(17) .0139(15) .0029(17) C124 .0310(18) .064(3) .028(2) .0130(18) .0156(15) .0141(18) C125 .0284(18) .052(2) .042(2) .0075(17) .0152(16) .0276(19) C126 .0237(16) .037(2) .0322(19) .0089(14) .0098(14) .0132(15) C131 .0163(13) .0176(15) .0273(17) .0049(12) .0090(12) .0051(12) C132 .0292(17) .0269(18) .0297(18) .0138(14) .0063(14) .0052(14) C133 .0362(19) .035(2) .046(2) .0234(16) .0073(16) .0123(17) C134 .036(2) .0267(19) .054(2) .0185(16) .0173(17) .0027(16) C135 .0266(16) .0217(17) .0352(19) .0077(13) .0128(14) -.0021(14) C136 .0212(15) .0237(16) .0254(17) .0071(13) .0093(13) .0047(13) P2 .0175(3) .0192(4) .0176(4) .0097(3) .0075(3) .0031(3) C211 .0205(14) .0231(16) .0172(15) .0109(12) .0094(11) .0057(12) C212 .0245(15) .0233(16) .0247(16) .0122(13) .0085(13) .0053(13) C213 .0238(15) .0296(18) .0253(17) .0078(14) .0064(13) .0022(14) C214 .0214(15) .040(2) .0229(17) .0137(14) .0035(13) .0068(14) C215 .0340(18) .037(2) .0271(18) .0248(16) .0118(14) .0107(15) C216 .0259(15) .0240(16) .0220(16) .0116(13) .0091(13) .0042(13) C221 .0211(14) .0244(16) .0188(15) .0108(13) .0069(12) .0080(12) C222 .0236(15) .0224(16) .0309(17) .0113(13) .0144(13) .0099(13) C223 .0343(17) .0194(16) .0302(18) .0104(14) .0100(14) .0054(13) C224 .0290(17) .0218(17) .035(2) .0037(14) .0091(14) .0113(14) C225 .0244(16) .0334(19) .0326(19) .0081(14) .0129(14) .0146(15) C226 .0233(15) .0267(17) .0246(17) .0109(13) .0095(13) .0062(13) C231 .0175(14) .0204(15) .0213(15) .0072(12) .0083(12) .0009(12) C232 .0273(16) .0307(18) .0235(17) .0160(14) .0092(13) .0050(13) C233 .0305(17) .037(2) .0222(17) .0156(15) .0127(13) .0019(14) C234 .0298(17) .0320(19) .037(2) .0167(15) .0168(15) -.0008(15) C235 .0293(17) .0296(18) .035(2) .0177(15) .0117(14) .0068(15) C236 .0213(14) .0250(16) .0235(16) .0117(13) .0081(12) .0040(13) C1 .0209(14) .0197(15) .0171(15) .0064(12) .0083(12) .0029(12) C2 .0208(14) .0209(16) .0214(15) .0082(12) .0088(12) .0032(12) C3 .0214(15) .0266(17) .0228(16) .0106(13) .0095(12) .0058(13) C4 .0231(15) .0282(17) .0251(17) .0139(13) .0104(13) .0075(13) C41 .0252(15) .0266(17) .0239(17) .0123(13) .0072(13) .0076(13) C42 .0309(17) .032(2) .034(2) .0135(15) .0111(15) .0037(15) C43 .045(2) .033(2) .034(2) .0165(17) .0071(16) -.0007(16) C44 .036(2) .032(2) .033(2) .0032(16) -.0017(15) .0092(16) C45 .0221(16) .045(2) .035(2) .0084(15) .0055(14) .0132(17) C46 .0303(17) .036(2) .035(2) .0153(15) .0120(15) .0093(16) C01 .0299(17) .044(2) .0198(17) .0179(16) -.0005(13) -.0066(15) C02 .0278(17) .0252(18) .0301(19) .0067(14) -.0022(14) .0031(14) C03 .0137(14) .041(2) .0245(17) .0082(13) .0028(12) .0067(14) C04 .0208(15) .0322(18) .0254(17) .0144(14) .0014(13) .0027(14) C05 .0220(15) .039(2) .0177(16) .0071(14) .0010(12) .0085(14) Cl1 .0797(8) .0987(10) .0605(7) .0557(8) .0366(6) .0138(7) Cl2 .0953(9) .0459(7) .0887(10) .0006(6) .0521(8) .0122(6) C0 .045(2) .047(2) .044(2) .0183(19) .0244(18) .0113(18) # 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 . . 2.2948(7) ? Ru1 P2 . . 2.2873(9) ? Ru1 C1 . . 1.985(4) ? Ru1 C01 . . 2.228(3) ? Ru1 C02 . . 2.225(2) ? Ru1 C03 . . 2.238(3) ? Ru1 C04 . . 2.273(4) ? Ru1 C05 . . 2.260(3) ? Co2 Co3 . . 2.4758(7) ? Co2 C21 . . 1.824(3) ? Co2 C22 . . 1.797(4) ? Co2 C23 . . 1.826(4) ? Co2 C3 . . 2.001(4) ? Co2 C4 . . 1.942(3) ? Co3 C31 . . 1.816(3) ? Co3 C32 . . 1.783(4) ? Co3 C33 . . 1.832(4) ? Co3 C3 . . 1.993(4) ? Co3 C4 . . 1.956(3) ? C21 O21 . . 1.139(3) ? C22 O22 . . 1.128(5) ? C23 O23 . . 1.132(6) ? O31 C31 . . 1.140(3) ? C32 O32 . . 1.146(5) ? C33 O33 . . 1.135(5) ? P1 C111 . . 1.847(3) ? P1 C121 . . 1.852(3) ? P1 C131 . . 1.837(4) ? C111 C112 . . 1.397(5) ? C111 C116 . . 1.400(4) ? C112 C113 . . 1.399(4) ? C112 H112 . . .962(3) ? C113 C114 . . 1.387(4) ? C113 H113 . . .959(4) ? C114 C115 . . 1.382(5) ? C114 H114 . . .961(3) ? C115 C116 . . 1.389(4) ? C115 H115 . . .961(3) ? C116 H116 . . .959(4) ? C121 C122 . . 1.395(5) ? C121 C126 . . 1.392(5) ? C122 C123 . . 1.395(5) ? C122 H122 . . .968(4) ? C123 C124 . . 1.362(6) ? C123 H123 . . .973(4) ? C124 C125 . . 1.374(6) ? C124 H124 . . .969(4) ? C125 C126 . . 1.400(6) ? C125 H125 . . .966(4) ? C126 H126 . . .962(4) ? C131 C132 . . 1.394(5) ? C131 C136 . . 1.391(4) ? C132 C133 . . 1.391(6) ? C132 H132 . . .969(3) ? C133 C134 . . 1.381(5) ? C133 H133 . . .971(4) ? C134 C135 . . 1.386(5) ? C134 H134 . . .959(4) ? C135 C136 . . 1.388(6) ? C135 H135 . . .971(3) ? C136 H136 . . .962(3) ? P2 C211 . . 1.831(3) ? P2 C221 . . 1.847(3) ? P2 C231 . . 1.838(4) ? C211 C212 . . 1.397(4) ? C211 C216 . . 1.398(5) ? C212 C213 . . 1.388(4) ? C212 H212 . . .955(4) ? C213 C214 . . 1.383(6) ? C213 H213 . . .960(3) ? C214 C215 . . 1.382(4) ? C214 H214 . . .964(3) ? C215 C216 . . 1.389(4) ? C215 H215 . . .963(4) ? C216 H216 . . .959(3) ? C221 C222 . . 1.388(5) ? C221 C226 . . 1.404(5) ? C222 C223 . . 1.406(4) ? C222 H222 . . .965(4) ? C223 C224 . . 1.384(5) ? C223 H223 . . .968(4) ? C224 C225 . . 1.366(6) ? C224 H224 . . .961(3) ? C225 C226 . . 1.399(4) ? C225 H225 . . .965(4) ? C226 H226 . . .964(4) ? C231 C232 . . 1.401(4) ? C231 C236 . . 1.386(5) ? C232 C233 . . 1.388(6) ? C232 H232 . . .960(4) ? C233 C234 . . 1.385(6) ? C233 H233 . . .954(3) ? C234 C235 . . 1.386(5) ? C234 H234 . . .958(4) ? C235 C236 . . 1.394(6) ? C235 H235 . . .962(4) ? C236 H236 . . .965(3) ? C1 C2 . . 1.227(5) ? C2 C3 . . 1.394(5) ? C3 C4 . . 1.354(5) ? C4 C41 . . 1.460(3) ? C41 C42 . . 1.392(5) ? C41 C46 . . 1.397(5) ? C42 C43 . . 1.372(4) ? C42 H42 . . .970(4) ? C43 C44 . . 1.391(6) ? C43 H43 . . .963(4) ? C44 C45 . . 1.370(6) ? C44 H44 . . .965(3) ? C45 C46 . . 1.373(4) ? C45 H45 . . .967(4) ? C46 H46 . . .963(4) ? C01 C02 . . 1.408(5) ? C01 C05 . . 1.418(6) ? C01 H01 . . .964(4) ? C02 C03 . . 1.415(6) ? C02 H02 . . .956(4) ? C03 C04 . . 1.413(5) ? C03 H03 . . .962(3) ? C04 C05 . . 1.421(5) ? C04 H04 . . .963(4) ? C05 H05 . . .961(3) ? Cl1 C0 . . 1.753(5) ? Cl2 C0 . . 1.742(4) ? C0 H0a . . .962(4) ? C0 H0b . . .957(4) ? 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 P2 . . . 100.82(3) ? P1 Ru1 C1 . . . 90.63(8) ? P1 Ru1 C01 . . . 118.28(9) ? P1 Ru1 C02 . . . 153.79(10) ? P1 Ru1 C03 . . . 137.14(10) ? P1 Ru1 C04 . . . 102.42(8) ? P1 Ru1 C05 . . . 93.07(8) ? P2 Ru1 C1 . . . 89.42(9) ? P2 Ru1 C01 . . . 140.90(9) ? P2 Ru1 C02 . . . 104.39(10) ? P2 Ru1 C03 . . . 90.06(9) ? P2 Ru1 C04 . . . 111.76(9) ? P2 Ru1 C05 . . . 148.04(10) ? C1 Ru1 C01 . . . 90.76(13) ? C1 Ru1 C02 . . . 96.67(13) ? C1 Ru1 C03 . . . 131.19(12) ? C1 Ru1 C04 . . . 152.06(11) ? C1 Ru1 C05 . . . 119.31(13) ? C01 Ru1 C02 . . . 36.86(13) ? C01 Ru1 C03 . . . 61.38(13) ? C01 Ru1 C04 . . . 61.29(14) ? C01 Ru1 C05 . . . 36.83(14) ? C02 Ru1 C03 . . . 36.96(14) ? C02 Ru1 C04 . . . 61.41(13) ? C02 Ru1 C05 . . . 61.44(12) ? C03 Ru1 C04 . . . 36.50(12) ? C03 Ru1 C05 . . . 61.05(12) ? C04 Ru1 C05 . . . 36.54(13) ? Co3 Co2 C21 . . . 101.85(12) ? Co3 Co2 C22 . . . 146.32(12) ? Co3 Co2 C23 . . . 95.61(12) ? Co3 Co2 C3 . . . 51.56(10) ? Co3 Co2 C4 . . . 50.83(9) ? C21 Co2 C22 . . . 100.22(16) ? C21 Co2 C23 . . . 107.18(16) ? C21 Co2 C3 . . . 100.61(15) ? C21 Co2 C4 . . . 139.64(16) ? C22 Co2 C23 . . . 101.80(18) ? C22 Co2 C3 . . . 99.47(16) ? C22 Co2 C4 . . . 96.52(14) ? C23 Co2 C3 . . . 141.05(15) ? C23 Co2 C4 . . . 104.89(15) ? C3 Co2 C4 . . . 40.13(13) ? Co2 Co3 C31 . . . 94.83(12) ? Co2 Co3 C32 . . . 146.85(12) ? Co2 Co3 C33 . . . 101.76(12) ? Co2 Co3 C3 . . . 51.82(10) ? Co2 Co3 C4 . . . 50.33(9) ? C31 Co3 C32 . . . 101.31(15) ? C31 Co3 C33 . . . 109.92(16) ? C31 Co3 C3 . . . 105.61(15) ? C31 Co3 C4 . . . 140.04(15) ? C32 Co3 C33 . . . 99.65(17) ? C32 Co3 C3 . . . 95.68(16) ? C32 Co3 C4 . . . 101.98(14) ? C33 Co3 C3 . . . 137.36(13) ? C33 Co3 C4 . . . 97.60(14) ? C3 Co3 C4 . . . 40.07(13) ? Co2 C21 O21 . . . 177.2(4) ? Co2 C22 O22 . . . 178.0(3) ? Co2 C23 O23 . . . 176.2(3) ? Co3 C31 O31 . . . 177.8(3) ? Co3 C32 O32 . . . 179.0(3) ? Co3 C33 O33 . . . 175.2(3) ? Ru1 P1 C111 . . . 127.36(11) ? Ru1 P1 C121 . . . 110.88(8) ? Ru1 P1 C131 . . . 111.87(9) ? C111 P1 C121 . . . 97.10(13) ? C111 P1 C131 . . . 102.51(13) ? C121 P1 C131 . . . 104.23(16) ? P1 C111 C112 . . . 120.50(18) ? P1 C111 C116 . . . 120.3(3) ? C112 C111 C116 . . . 118.9(2) ? C111 C112 C113 . . . 120.2(3) ? C111 C112 H112 . . . 119.9(3) ? C113 C112 H112 . . . 119.9(3) ? C112 C113 C114 . . . 120.1(3) ? C112 C113 H113 . . . 119.7(3) ? C114 C113 H113 . . . 120.2(3) ? C113 C114 C115 . . . 119.9(3) ? C113 C114 H114 . . . 119.7(4) ? C115 C114 H114 . . . 120.4(3) ? C114 C115 C116 . . . 120.5(3) ? C114 C115 H115 . . . 120.1(3) ? C116 C115 H115 . . . 119.5(4) ? C111 C116 C115 . . . 120.4(3) ? C111 C116 H116 . . . 119.6(3) ? C115 C116 H116 . . . 120.1(3) ? P1 C121 C122 . . . 117.1(3) ? P1 C121 C126 . . . 123.7(3) ? C122 C121 C126 . . . 119.1(3) ? C121 C122 C123 . . . 120.1(3) ? C121 C122 H122 . . . 120.0(3) ? C123 C122 H122 . . . 119.9(4) ? C122 C123 C124 . . . 120.7(4) ? C122 C123 H123 . . . 119.4(4) ? C124 C123 H123 . . . 119.9(4) ? C123 C124 C125 . . . 119.7(4) ? C123 C124 H124 . . . 120.2(4) ? C125 C124 H124 . . . 120.1(4) ? C124 C125 C126 . . . 121.1(4) ? C124 C125 H125 . . . 119.5(4) ? C126 C125 H125 . . . 119.4(4) ? C121 C126 C125 . . . 119.2(3) ? C121 C126 H126 . . . 120.3(4) ? C125 C126 H126 . . . 120.5(4) ? P1 C131 C132 . . . 120.4(2) ? P1 C131 C136 . . . 121.1(3) ? C132 C131 C136 . . . 118.2(3) ? C131 C132 C133 . . . 120.9(3) ? C131 C132 H132 . . . 119.3(4) ? C133 C132 H132 . . . 119.7(3) ? C132 C133 C134 . . . 120.1(4) ? C132 C133 H133 . . . 119.1(3) ? C134 C133 H133 . . . 120.7(4) ? C133 C134 C135 . . . 119.6(4) ? C133 C134 H134 . . . 119.6(4) ? C135 C134 H134 . . . 120.8(4) ? C134 C135 C136 . . . 120.2(3) ? C134 C135 H135 . . . 120.0(4) ? C136 C135 H135 . . . 119.8(3) ? C131 C136 C135 . . . 121.0(3) ? C131 C136 H136 . . . 119.0(4) ? C135 C136 H136 . . . 120.1(3) ? Ru1 P2 C211 . . . 119.99(11) ? Ru1 P2 C221 . . . 108.07(9) ? Ru1 P2 C231 . . . 119.07(11) ? C211 P2 C221 . . . 104.13(14) ? C211 P2 C231 . . . 100.73(14) ? C221 P2 C231 . . . 102.69(15) ? P2 C211 C212 . . . 119.8(3) ? P2 C211 C216 . . . 121.58(18) ? C212 C211 C216 . . . 118.4(3) ? C211 C212 C213 . . . 120.8(3) ? C211 C212 H212 . . . 119.7(3) ? C213 C212 H212 . . . 119.4(3) ? C212 C213 C214 . . . 120.0(3) ? C212 C213 H213 . . . 119.7(4) ? C214 C213 H213 . . . 120.3(3) ? C213 C214 C215 . . . 119.9(3) ? C213 C214 H214 . . . 119.9(3) ? C215 C214 H214 . . . 120.2(4) ? C214 C215 C216 . . . 120.3(4) ? C214 C215 H215 . . . 120.7(3) ? C216 C215 H215 . . . 119.0(3) ? C211 C216 C215 . . . 120.5(3) ? C211 C216 H216 . . . 119.2(3) ? C215 C216 H216 . . . 120.3(4) ? P2 C221 C222 . . . 118.3(2) ? P2 C221 C226 . . . 123.0(3) ? C222 C221 C226 . . . 118.5(3) ? C221 C222 C223 . . . 120.9(3) ? C221 C222 H222 . . . 119.5(3) ? C223 C222 H222 . . . 119.5(3) ? C222 C223 C224 . . . 119.5(3) ? C222 C223 H223 . . . 120.0(4) ? C224 C223 H223 . . . 120.5(3) ? C223 C224 C225 . . . 120.2(3) ? C223 C224 H224 . . . 119.7(4) ? C225 C224 H224 . . . 120.1(4) ? C224 C225 C226 . . . 120.9(3) ? C224 C225 H225 . . . 119.7(3) ? C226 C225 H225 . . . 119.4(4) ? C221 C226 C225 . . . 119.9(3) ? C221 C226 H226 . . . 119.7(3) ? C225 C226 H226 . . . 120.4(3) ? P2 C231 C232 . . . 120.8(3) ? P2 C231 C236 . . . 120.1(2) ? C232 C231 C236 . . . 119.0(3) ? C231 C232 C233 . . . 120.2(3) ? C231 C232 H232 . . . 120.2(4) ? C233 C232 H232 . . . 119.6(3) ? C232 C233 C234 . . . 120.4(3) ? C232 C233 H233 . . . 120.2(4) ? C234 C233 H233 . . . 119.4(4) ? C233 C234 C235 . . . 119.7(4) ? C233 C234 H234 . . . 120.4(4) ? C235 C234 H234 . . . 119.9(4) ? C234 C235 C236 . . . 120.1(4) ? C234 C235 H235 . . . 120.0(4) ? C236 C235 H235 . . . 119.8(3) ? C231 C236 C235 . . . 120.5(3) ? C231 C236 H236 . . . 119.6(4) ? C235 C236 H236 . . . 119.8(4) ? Ru1 C1 C2 . . . 171.3(2) ? C1 C2 C3 . . . 176.7(2) ? Co2 C3 Co3 . . . 76.61(13) ? Co2 C3 C2 . . . 136.3(2) ? Co2 C3 C4 . . . 67.6(2) ? Co3 C3 C2 . . . 137.4(2) ? Co3 C3 C4 . . . 68.5(2) ? C2 C3 C4 . . . 140.0(3) ? Co2 C4 Co3 . . . 78.85(9) ? Co2 C4 C3 . . . 72.25(18) ? Co2 C4 C41 . . . 138.5(3) ? Co3 C4 C3 . . . 71.44(17) ? Co3 C4 C41 . . . 133.5(2) ? C3 C4 C41 . . . 135.1(3) ? C4 C41 C42 . . . 122.7(3) ? C4 C41 C46 . . . 118.7(3) ? C42 C41 C46 . . . 118.6(2) ? C41 C42 C43 . . . 120.1(4) ? C41 C42 H42 . . . 119.6(3) ? C43 C42 H42 . . . 120.2(4) ? C42 C43 C44 . . . 120.6(4) ? C42 C43 H43 . . . 119.6(4) ? C44 C43 H43 . . . 119.8(3) ? C43 C44 C45 . . . 119.6(3) ? C43 C44 H44 . . . 120.0(4) ? C45 C44 H44 . . . 120.4(4) ? C44 C45 C46 . . . 120.2(4) ? C44 C45 H45 . . . 119.9(3) ? C46 C45 H45 . . . 119.9(4) ? C41 C46 C45 . . . 120.8(4) ? C41 C46 H46 . . . 119.5(3) ? C45 C46 H46 . . . 119.7(4) ? Ru1 C01 C02 . . . 71.45(16) ? Ru1 C01 C05 . . . 72.80(17) ? Ru1 C01 H01 . . . 122.1(2) ? C02 C01 C05 . . . 108.4(3) ? C02 C01 H01 . . . 126.2(4) ? C05 C01 H01 . . . 125.4(3) ? Ru1 C02 C01 . . . 71.69(15) ? Ru1 C02 C03 . . . 72.02(15) ? Ru1 C02 H02 . . . 122.1(2) ? C01 C02 C03 . . . 107.7(3) ? C01 C02 H02 . . . 126.1(4) ? C03 C02 H02 . . . 126.2(4) ? Ru1 C03 C02 . . . 71.02(17) ? Ru1 C03 C04 . . . 73.09(17) ? Ru1 C03 H03 . . . 120.6(2) ? C02 C03 C04 . . . 108.6(3) ? C02 C03 H03 . . . 125.6(4) ? C04 C03 H03 . . . 125.7(4) ? Ru1 C04 C03 . . . 70.4(2) ? Ru1 C04 C05 . . . 71.2(2) ? Ru1 C04 H04 . . . 124.24(19) ? C03 C04 C05 . . . 107.4(3) ? C03 C04 H04 . . . 126.5(4) ? C05 C04 H04 . . . 126.0(3) ? Ru1 C05 C01 . . . 70.37(18) ? Ru1 C05 C04 . . . 72.23(18) ? Ru1 C05 H05 . . . 123.0(2) ? C01 C05 C04 . . . 107.9(3) ? C01 C05 H05 . . . 125.8(4) ? C04 C05 H05 . . . 126.3(4) ? Cl1 C0 Cl2 . . . 112.0(2) ? Cl1 C0 H0a . . . 109.0(3) ? Cl1 C0 H0b . . . 109.1(4) ? Cl2 C0 H0a . . . 109.3(4) ? Cl2 C0 H0b . . . 109.5(2) ? H0a C0 H0b . . . 107.9(4) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 C121 3.424(3) . . ? Ru1 C122 3.593(4) . . ? Ru1 C131 3.433(3) . . ? Ru1 C211 3.573(3) . . ? Ru1 C221 3.356(3) . . ? Ru1 C222 3.637(3) . . ? Ru1 C231 3.563(3) . . ? Ru1 C2 3.203(4) . . ? Ru1 H122 3.1014(3) . . ? Ru1 H222 3.3259(3) . . ? Ru1 H236 3.1602(3) . . ? Ru1 H01 2.8591(4) . . ? Ru1 H02 2.8511(2) . . ? Ru1 H03 2.8512(3) . . ? Ru1 H04 2.9248(3) . . ? Ru1 H05 2.8978(4) . . ? Co2 O21 2.962(2) . . ? Co2 O22 2.924(3) . . ? Co2 O22 4.041(3) . '2 655' ? Co2 O23 2.957(3) . . ? Co2 O31 3.994(2) . . ? Co2 C31 3.191(3) . . ? Co2 C32 4.087(4) . . ? Co2 C33 3.367(4) . . ? Co2 C2 3.159(4) . . ? Co2 C41 3.186(3) . . ? Co2 C42 3.739(3) . . ? Co2 H42 3.4456(4) . . ? Co2 H03 3.7397(5) . '1 655' ? Co3 C21 3.363(4) . . ? Co3 C22 4.094(4) . . ? Co3 C23 3.217(4) . . ? Co3 O23 4.005(3) . . ? Co3 O31 2.956(2) . . ? Co3 O32 2.929(3) . . ? Co3 O33 2.964(3) . . ? Co3 C214 4.047(4) . '2 656' ? Co3 C2 3.164(4) . . ? Co3 C41 3.145(3) . . ? Co3 C42 4.056(3) . . ? Co3 C46 3.908(3) . . ? Co3 H214 3.4991(5) . '2 656' ? Co3 H225 3.7963(5) . '1 655' ? Co3 H46 3.8006(5) . . ? C21 C22 2.778(4) . . ? C21 C23 2.937(5) . . ? C21 C3 2.945(4) . . ? O21 Cl1 3.437(3) . . ? C22 C23 2.811(6) . . ? C22 C3 2.900(5) . . ? C22 C4 2.792(5) . . ? C23 C4 2.988(5) . . ? O23 H123 2.700(3) . '2 655' ? C31 C32 2.784(4) . . ? C31 C33 2.987(5) . . ? C32 C33 2.762(6) . . ? C32 C3 2.803(5) . . ? C32 C4 2.908(5) . . ? O32 H216 2.635(3) . . ? C33 C4 2.851(5) . . ? P1 C112 2.826(3) . . ? P1 C116 2.825(2) . . ? P1 C122 2.781(4) . . ? P1 C126 2.869(4) . . ? P1 C132 2.812(4) . . ? P1 C136 2.819(4) . . ? P1 C1 3.051(3) . . ? C111 C113 2.423(5) . . ? C111 C114 2.797(4) . . ? C111 C115 2.419(3) . . ? C111 C121 2.773(4) . . ? C111 C131 2.874(5) . . ? C111 H112 2.054(3) . . ? C111 H116 2.050(3) . . ? C112 C114 2.414(3) . . ? C112 C115 2.778(4) . . ? C112 C116 2.409(5) . . ? C112 H113 2.050(3) . . ? C113 C115 2.396(5) . . ? C113 C116 2.777(5) . . ? C113 H112 2.056(2) . . ? C113 H114 2.041(2) . . ? C114 C116 2.405(5) . . ? C114 H113 2.045(3) . . ? C114 H115 2.040(4) . . ? C115 Cl2 3.649(4) . . ? C115 H114 2.044(4) . . ? C115 H116 2.045(3) . . ? C116 Cl2 3.922(4) . . ? C116 H115 2.041(2) . . ? C121 C123 2.418(5) . . ? C121 C124 2.790(5) . . ? C121 C125 2.409(5) . . ? C121 C131 2.912(5) . . ? C121 H122 2.057(3) . . ? C121 H126 2.053(3) . . ? C122 C124 2.396(5) . . ? C122 C125 2.755(5) . . ? C122 C126 2.403(5) . . ? C122 H123 2.055(4) . . ? C123 C125 2.366(6) . . ? C123 C126 2.773(6) . . ? C123 Cl1 3.857(4) . . ? C123 H122 2.056(4) . . ? C123 H124 2.031(4) . . ? C124 C126 2.416(6) . . ? C124 Cl1 3.910(4) . . ? C124 H123 2.030(4) . . ? C124 H125 2.032(4) . . ? C125 H124 2.040(4) . . ? C125 H126 2.062(4) . . ? C126 H125 2.054(4) . . ? C131 C133 2.423(6) . . ? C131 C134 2.800(6) . . ? C131 C135 2.418(5) . . ? C131 H132 2.051(3) . . ? C131 H136 2.039(3) . . ? C132 C134 2.402(6) . . ? C132 C135 2.763(5) . . ? C132 C136 2.389(4) . . ? C132 H133 2.047(4) . . ? C133 C135 2.391(5) . . ? C133 C136 2.766(5) . . ? C133 H132 2.052(4) . . ? C133 H134 2.033(4) . . ? C134 C136 2.404(6) . . ? C134 H133 2.054(4) . . ? C134 H135 2.051(4) . . ? C135 H134 2.049(4) . . ? C135 H136 2.047(4) . . ? C136 H135 2.051(4) . . ? P2 C212 2.800(2) . . ? P2 C216 2.826(4) . . ? P2 C222 2.786(3) . . ? P2 C226 2.864(3) . . ? P2 C232 2.825(4) . . ? P2 C236 2.803(4) . . ? P2 C1 3.013(4) . . ? C211 C213 2.422(3) . . ? C211 C214 2.796(4) . . ? C211 C215 2.419(5) . . ? C211 C221 2.900(3) . . ? C211 C231 2.825(5) . . ? C211 H212 2.046(3) . . ? C211 H216 2.045(3) . . ? C212 C214 2.400(5) . . ? C212 C215 2.767(6) . . ? C212 C216 2.401(5) . . ? C212 H213 2.042(2) . . ? C213 C215 2.394(5) . . ? C213 C216 2.774(4) . . ? C213 H212 2.035(4) . . ? C213 H214 2.042(4) . . ? C214 C216 2.404(3) . . ? C214 H213 2.043(4) . . ? C214 H215 2.048(4) . . ? C215 H214 2.045(2) . . ? C215 H216 2.048(3) . . ? C216 H215 2.038(4) . . ? C221 C223 2.431(4) . . ? C221 C224 2.801(4) . . ? C221 C225 2.426(4) . . ? C221 C231 2.877(4) . . ? C221 H222 2.044(4) . . ? C221 H226 2.059(4) . . ? C222 C224 2.410(4) . . ? C222 C225 2.764(5) . . ? C222 C226 2.399(5) . . ? C222 H216 2.606(3) . . ? C222 H223 2.067(3) . . ? C223 C225 2.384(6) . . ? C223 C226 2.781(5) . . ? C223 Cl2 3.715(3) . '1 445' ? C223 H222 2.060(3) . . ? C223 H224 2.039(3) . . ? C224 C226 2.405(5) . . ? C224 Cl2 3.894(4) . '1 445' ? C224 H223 2.053(4) . . ? C224 H225 2.026(4) . . ? C225 H224 2.027(4) . . ? C225 H226 2.061(3) . . ? C226 H225 2.052(3) . . ? C231 C233 2.417(5) . . ? C231 C234 2.793(6) . . ? C231 C235 2.414(6) . . ? C231 H212 2.682(3) . . ? C231 H226 2.589(3) . . ? C231 H232 2.059(3) . . ? C231 H236 2.043(3) . . ? C232 C234 2.406(6) . . ? C232 C235 2.774(5) . . ? C232 C236 2.402(5) . . ? C232 H226 2.540(3) . . ? C232 H233 2.041(4) . . ? C233 C235 2.396(5) . . ? C233 C236 2.772(5) . . ? C233 H232 2.040(4) . . ? C233 H234 2.044(4) . . ? C234 C236 2.409(5) . . ? C234 H233 2.032(4) . . ? C234 H235 2.045(4) . . ? C235 H234 2.041(4) . . ? C235 H236 2.052(4) . . ? C236 H235 2.050(4) . . ? C1 C3 2.620(5) . . ? C1 H112 2.488(2) . . ? C1 H122 2.598(3) . . ? C1 H222 2.611(3) . . ? C2 C4 2.582(5) . . ? C2 H112 2.663(2) . . ? C3 C41 2.600(4) . . ? C4 C42 2.502(4) . . ? C4 C46 2.458(4) . . ? C4 H42 2.687(3) . . ? C4 H46 2.611(3) . . ? C41 C43 2.395(4) . . ? C41 C44 2.778(4) . . ? C41 C45 2.408(4) . . ? C41 H42 2.053(4) . . ? C41 H46 2.051(4) . . ? C42 C44 2.400(5) . . ? C42 C45 2.767(5) . . ? C42 C46 2.398(6) . . ? C42 Cl1 3.709(4) . '2 655' ? C42 H43 2.029(3) . . ? C43 C45 2.387(6) . . ? C43 C46 2.750(6) . . ? C43 Cl1 3.724(5) . '2 655' ? C43 H42 2.041(3) . . ? C43 H44 2.050(4) . . ? C44 C46 2.379(4) . . ? C44 H43 2.047(5) . . ? C44 H45 2.033(5) . . ? C45 Cl2 3.763(4) . '1 445' ? C45 H44 2.036(3) . . ? C45 H46 2.030(3) . . ? C46 H45 2.035(3) . . ? C01 C03 2.279(5) . . ? C01 C04 2.295(6) . . ? C01 H02 2.117(4) . . ? C01 H05 2.129(4) . . ? C02 C04 2.297(5) . . ? C02 C05 2.291(5) . . ? C02 H01 2.125(4) . . ? C02 H03 2.124(4) . . ? C03 C05 2.285(5) . . ? C03 H02 2.125(4) . . ? C03 H04 2.131(4) . . ? C04 H03 2.124(3) . . ? C04 H05 2.136(4) . . ? C05 H01 2.127(4) . . ? C05 H04 2.134(4) . . ? Cl1 Cl2 2.898(2) . . ? Cl1 H125 3.6231(16) . '2 665' ? Cl1 H133 3.6341(11) . '1 655' ? Cl1 H42 3.0995(15) . '2 655' ? Cl1 H43 3.1121(15) . '2 655' ? Cl1 H04 3.2745(17) . '1 655' ? Cl1 H0a 2.2576(17) . . ? Cl1 H0b 2.2557(14) . . ? Cl2 H115 3.5742(16) . . ? Cl2 H124 3.4326(15) . '2 665' ? Cl2 H133 3.5419(17) . '1 655' ? Cl2 H223 2.9662(11) . '1 665' ? Cl2 H224 3.3285(15) . '1 665' ? Cl2 H45 3.1137(15) . '1 665' ? Cl2 H0a 2.2509(11) . . ? Cl2 H0b 2.2497(14) . . ? H112 H113 2.35429(18) . . ? H113 H114 2.34473(15) . . ? H114 H115 2.34977(12) . . ? H115 H116 2.34189(18) . . ? H122 H123 2.3553(2) . . ? H123 H124 2.33488(15) . . ? H124 H125 2.33561(14) . . ? H124 H125 2.39268(16) . '2 665' ? H125 H126 2.3613(2) . . ? H132 H133 2.34396(12) . . ? H133 H134 2.3503(2) . . ? H134 H135 2.36178(15) . . ? H135 H136 2.35301(12) . . ? H212 H213 2.33301(17) . . ? H213 H214 2.34781(13) . . ? H214 H215 2.35782(13) . . ? H215 H216 2.34043(17) . . ? H216 H222 2.21703(16) . . ? H222 H223 2.36512(14) . . ? H223 H224 2.35201(17) . . ? H224 H225 2.32670(13) . . ? H225 H226 2.35927(14) . . ? H232 H233 2.34105(12) . . ? H233 H234 2.33853(12) . . ? H234 H235 2.3453(3) . . ? H235 H236 2.35248(12) . . ? H236 H04 2.3984(3) . . ? H42 H43 2.33745(12) . . ? H43 H44 2.3509(2) . . ? H44 H45 2.34033(15) . . ? H45 H46 2.33141(12) . . ? H01 H01 2.2198(2) . 2 ? H0a H0b 1.55160(10) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1200 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 16 _reflns_limit_k_min -19 _reflns_limit_k_max 17 _reflns_limit_l_min -23 _reflns_limit_l_max 21 _reflns_number_observed ? _reflns_d_resolution_high .73 _reflns_d_resolution_low 16.642 _diffrn_reflns_av_sigmaI/netI .068 _diffrn_reflns_theta_min 1.22 _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 atomblock _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .056 _refine_ls_wR_factor_all .049 _refine_ls_goodness_of_fit_all 1.234 _refine_ls_shift/su_mean .003 data_br629 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C54 H48 P2 Ru1 Si1' _chemical_formula_moiety ? _chemical_formula_weight 888.08 _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 19.4200(14) _cell_length_b 14.8890(12) _cell_length_c 17.1730(15) _cell_angle_alpha 90.00000 _cell_angle_beta 112.8510(10) _cell_angle_gamma 90.00000 _cell_volume 4575.8(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.289 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 5298 _cell_measurement_theta_min 2 _cell_measurement_theta_max 28 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .47 _exptl_crystal_description flake _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min .05 _exptl_crystal_size_rad ? _exptl_crystal_colour ? #<< use NfA code _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 .611 _exptl_absorpt_correction_T_max .914 _diffrn_reflns_number 50803 _reflns_number_total 8031 _reflns_Friedel_coverage ? _reflns_number_gt 5328 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .077 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .058 _refine_ls_wR_factor_ref .072 _refine_ls_goodness_of_fit_ref 1.94 _refine_ls_number_reflns 5328 _refine_ls_number_parameters 523 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .058 _refine_diff_density_min -.423 _refine_diff_density_max 1.306 _refine_ls_extinction_method none _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal 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 ? 0 216 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 192 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 4 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1' Si ? 0 4 .072 .071 '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 .26674(3) .28411(4) .05086(3) .0418(3) Uani ? ? 1.00000 ? ? P1 .25142(10) .15385(12) .11426(11) .0461(10) Uani ? ? 1.00000 ? ? C111 .1811(4) .1349(5) .1591(4) .052(4) Uani ? ? 1.00000 ? ? C112 .1072(4) .1507(6) .1063(5) .073(5) Uani ? ? 1.00000 ? ? C113 .0492(4) .1297(6) .1307(6) .086(6) Uani ? ? 1.00000 ? ? C114 .0633(6) .0910(7) .2070(7) .087(6) Uani ? ? 1.00000 ? ? C115 .1363(6) .0757(7) .2606(6) .092(6) Uani ? ? 1.00000 ? ? C116 .1933(4) .0961(5) .2359(5) .068(5) Uani ? ? 1.00000 ? ? C121 .2261(4) .0552(5) .0448(4) .050(4) Uani ? ? 1.00000 ? ? C122 .1944(4) .0644(5) -.0414(5) .057(4) Uani ? ? 1.00000 ? ? C123 .1662(5) -.0096(6) -.0939(5) .071(5) Uani ? ? 1.00000 ? ? C124 .1700(6) -.0931(6) -.0596(6) .087(6) Uani ? ? 1.00000 ? ? C125 .2009(6) -.1045(6) .0260(7) .093(6) Uani ? ? 1.00000 ? ? C126 .2282(5) -.0303(6) .0785(5) .085(6) Uani ? ? 1.00000 ? ? C131 .3406(4) .1214(4) .1974(5) .051(4) Uani ? ? 1.00000 ? ? C132 .3918(4) .0678(5) .1794(5) .072(5) Uani ? ? 1.00000 ? ? C133 .4640(5) .0573(7) .2396(7) .095(6) Uani ? ? 1.00000 ? ? C134 .4842(5) .0949(7) .3183(7) .097(7) Uani ? ? 1.00000 ? ? C135 .4349(5) .1473(6) .3373(5) .077(5) Uani ? ? 1.00000 ? ? C136 .3642(4) .1594(5) .2771(5) .060(4) Uani ? ? 1.00000 ? ? P2 .24132(10) .39124(12) .13138(12) .0473(10) Uani ? ? 1.00000 ? ? C211 .1547(4) .3841(4) .1516(4) .048(4) Uani ? ? 1.00000 ? ? C212 .0876(4) .4149(5) .0934(5) .064(4) Uani ? ? 1.00000 ? ? C213 .0222(4) .4018(6) .1085(6) .081(6) Uani ? ? 1.00000 ? ? C214 .0251(5) .3608(6) .1809(6) .081(6) Uani ? ? 1.00000 ? ? C215 .0918(5) .3301(6) .2374(5) .072(5) Uani ? ? 1.00000 ? ? C216 .1564(4) .3411(5) .2235(5) .057(4) Uani ? ? 1.00000 ? ? C221 .2364(4) .5013(5) .0806(4) .051(4) Uani ? ? 1.00000 ? ? C222 .1902(4) .5119(5) -.0041(5) .062(5) Uani ? ? 1.00000 ? ? C223 .1887(4) .5896(6) -.0477(5) .069(5) Uani ? ? 1.00000 ? ? C224 .2346(6) .6597(6) -.0069(6) .081(6) Uani ? ? 1.00000 ? ? C225 .2795(6) .6528(6) .0757(6) .097(6) Uani ? ? 1.00000 ? ? C226 .2809(4) .5733(5) .1210(5) .073(5) Uani ? ? 1.00000 ? ? C231 .3098(4) .4132(5) .2388(4) .054(4) Uani ? ? 1.00000 ? ? C232 .2942(4) .4706(5) .2942(5) .067(5) Uani ? ? 1.00000 ? ? C233 .3473(6) .4857(6) .3746(5) .081(6) Uani ? ? 1.00000 ? ? C234 .4167(5) .4450(7) .3996(5) .082(6) Uani ? ? 1.00000 ? ? C235 .4330(4) .3889(6) .3466(6) .077(5) Uani ? ? 1.00000 ? ? C236 .3797(4) .3734(5) .2657(4) .056(4) Uani ? ? 1.00000 ? ? C1 .1562(4) .2839(4) -.0217(4) .045(3) Uani ? ? 1.00000 ? ? C2 .0927(4) .2828(5) -.0664(4) .051(4) Uani ? ? 1.00000 ? ? C201 .0126(4) .2704(5) -.1151(4) .050(4) Uani ? ? 1.00000 ? ? C202 -.0356(4) .3427(5) -.1447(5) .069(5) Uani ? ? 1.00000 ? ? C203 -.1103(5) .3297(6) -.1895(6) .081(6) Uani ? ? 1.00000 ? ? C204 -.1403(4) .2448(7) -.2054(5) .071(5) Uani ? ? 1.00000 ? ? C2041 -.2188(4) .2305(6) -.2529(5) .084(6) Uani ? ? 1.00000 ? ? C2042 -.2844(5) .2175(7) -.2958(6) .095(6) Uani ? ? 1.00000 ? ? C205 -.0933(4) .1726(6) -.1748(5) .069(5) Uani ? ? 1.00000 ? ? C206 -.0180(4) .1840(5) -.1290(5) .065(5) Uani ? ? 1.00000 ? ? Si -.38300(12) .19182(18) -.35088(18) .0827(15) Uani ? ? 1.00000 ? ? C241 -.4230(5) .1854(7) -.2686(7) .113(7) Uani ? ? 1.00000 ? ? C242 -.3923(6) .0825(7) -.4066(7) .124(8) Uani ? ? 1.00000 ? ? C243 -.4254(5) .2787(7) -.4311(7) .120(7) Uani ? ? 1.00000 ? ? C01 .2918(5) .2769(7) -.0638(5) .072(5) Uani ? ? 1.00000 ? ? C02 .3121(4) .3647(6) -.0291(5) .064(5) Uani ? ? 1.00000 ? ? C03 .3680(4) .3568(6) .0524(5) .060(5) Uani ? ? 1.00000 ? ? C04 .3866(4) .2679(6) .0693(6) .069(5) Uani ? ? 1.00000 ? ? C05 .3420(5) .2176(6) -.0010(7) .080(6) Uani ? ? 1.00000 ? ? H112 .09602 .17731 .05114 .09000 Uiso ? ? 1.00000 ? ? H113 -.00221 .14021 .09215 .10800 Uiso ? ? 1.00000 ? ? H114 .02274 .07633 .22440 .10500 Uiso ? ? 1.00000 ? ? H115 .14634 .04915 .31535 .10800 Uiso ? ? 1.00000 ? ? H116 .24466 .08456 .27524 .08800 Uiso ? ? 1.00000 ? ? H122 .19094 .12357 -.06728 .07300 Uiso ? ? 1.00000 ? ? H123 .14404 -.00228 -.15507 .08600 Uiso ? ? 1.00000 ? ? H124 .15074 -.14557 -.09669 .10200 Uiso ? ? 1.00000 ? ? H125 .20483 -.16385 .05110 .11100 Uiso ? ? 1.00000 ? ? H126 .24834 -.03977 .13890 .09500 Uiso ? ? 1.00000 ? ? H132 .37625 .03847 .12419 .09400 Uiso ? ? 1.00000 ? ? H133 .50018 .02105 .22800 .11800 Uiso ? ? 1.00000 ? ? H134 .53482 .08704 .36110 .11300 Uiso ? ? 1.00000 ? ? H135 .44945 .17439 .39308 .10000 Uiso ? ? 1.00000 ? ? H136 .32968 .19643 .29051 .07600 Uiso ? ? 1.00000 ? ? H212 .08540 .44437 .04249 .07900 Uiso ? ? 1.00000 ? ? H213 -.02579 .41979 .06662 .09500 Uiso ? ? 1.00000 ? ? H214 -.02065 .35216 .19025 .09600 Uiso ? ? 1.00000 ? ? H215 .09357 .30133 .28916 .09000 Uiso ? ? 1.00000 ? ? H216 .20282 .31939 .26411 .07400 Uiso ? ? 1.00000 ? ? H222 .15788 .46168 -.03344 .07700 Uiso ? ? 1.00000 ? ? H223 .15546 .59657 -.10745 .08600 Uiso ? ? 1.00000 ? ? H224 .23629 .71391 -.03830 .10400 Uiso ? ? 1.00000 ? ? H225 .30885 .70375 .10472 .11700 Uiso ? ? 1.00000 ? ? H226 .31261 .56963 .17992 .09200 Uiso ? ? 1.00000 ? ? H232 .24547 .49850 .27776 .08700 Uiso ? ? 1.00000 ? ? H233 .33756 .52491 .41538 .10000 Uiso ? ? 1.00000 ? ? H234 .45412 .45675 .45528 .10200 Uiso ? ? 1.00000 ? ? H235 .48202 .36005 .36636 .09600 Uiso ? ? 1.00000 ? ? H236 .39223 .33362 .22746 .07100 Uiso ? ? 1.00000 ? ? H202 -.01556 .40429 -.13428 .08500 Uiso ? ? 1.00000 ? ? H203 -.14298 .38106 -.21008 .10000 Uiso ? ? 1.00000 ? ? H205 -.11484 .11171 -.18592 .08900 Uiso ? ? 1.00000 ? ? H206 .01465 .13218 -.10699 .08500 Uiso ? ? 1.00000 ? ? H241a -.47483 .16998 -.29261 .15800 Uiso ? ? 1.00000 ? ? H241b -.41895 .24318 -.24086 .15800 Uiso ? ? 1.00000 ? ? H241c -.39724 .14249 -.22605 .15800 Uiso ? ? 1.00000 ? ? H242a -.44420 .07156 -.44028 .17000 Uiso ? ? 1.00000 ? ? H242b -.37467 .03529 -.36590 .17000 Uiso ? ? 1.00000 ? ? H242c -.36517 .08336 -.44126 .17000 Uiso ? ? 1.00000 ? ? H243a -.47807 .27029 -.45815 .16400 Uiso ? ? 1.00000 ? ? H243b -.40385 .27990 -.47149 .16400 Uiso ? ? 1.00000 ? ? H243c -.41760 .33768 -.40374 .16400 Uiso ? ? 1.00000 ? ? H01 .25250 .26159 -.11715 .09200 Uiso ? ? 1.00000 ? ? H02 .29069 .42026 -.05767 .08400 Uiso ? ? 1.00000 ? ? H03 .38945 .40755 .09023 .07700 Uiso ? ? 1.00000 ? ? H04 .42411 .24280 .12230 .08900 Uiso ? ? 1.00000 ? ? H05 .34397 .15282 -.00908 .10300 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 .0341(3) .0501(3) .0401(3) -.0018(3) .0131(2) -.0033(3) P1 .0472(11) .0464(11) .0439(12) .0020(9) .0167(9) .0002(9) C111 .053(5) .055(5) .045(5) -.006(4) .015(4) -.004(4) C112 .065(5) .091(6) .072(6) .004(5) .036(5) .016(5) C113 .060(5) .116(8) .098(8) -.005(5) .047(6) .004(6) C114 .091(7) .106(8) .084(7) -.023(6) .057(6) -.005(6) C115 .112(8) .097(7) .070(7) -.026(7) .040(6) .008(6) C116 .065(5) .074(6) .068(6) -.009(4) .029(5) .014(5) C121 .061(5) .045(4) .043(5) -.008(4) .019(4) .001(4) C122 .054(5) .053(5) .058(5) -.008(4) .017(4) -.008(4) C123 .098(7) .066(6) .056(5) -.006(5) .037(5) -.011(5) C124 .122(8) .064(6) .069(7) -.014(6) .030(6) -.027(5) C125 .137(9) .052(6) .092(8) -.006(6) .045(7) -.002(5) C126 .118(8) .062(6) .065(6) -.012(6) .025(5) -.011(5) C131 .053(4) .041(4) .055(5) .007(4) .017(4) .007(4) C132 .062(5) .071(5) .080(6) .016(5) .025(5) -.001(5) C133 .065(6) .092(7) .118(9) .029(5) .025(6) .009(7) C134 .060(6) .089(8) .112(9) -.001(6) .000(6) .030(7) C135 .061(5) .078(6) .069(6) .001(5) -.001(5) .007(5) C136 .058(5) .063(5) .051(5) .003(4) .012(4) .003(4) P2 .0442(11) .0476(11) .0441(12) .0020(9) .0106(9) -.0022(9) C211 .054(4) .047(4) .044(4) .006(4) .021(4) .000(4) C212 .056(5) .071(5) .063(5) .017(4) .020(4) .022(4) C213 .047(5) .100(7) .092(7) .013(5) .022(5) .016(6) C214 .068(6) .105(7) .083(7) .012(5) .044(5) .012(6) C215 .075(6) .087(6) .060(6) .004(5) .034(5) .004(5) C216 .057(5) .067(5) .051(5) .007(4) .025(4) .004(4) C221 .049(4) .053(5) .045(5) .008(4) .012(4) .003(4) C222 .062(5) .050(5) .074(6) .008(4) .027(5) .012(4) C223 .072(6) .066(6) .064(6) .009(5) .023(5) .011(5) C224 .122(8) .057(6) .065(6) .007(6) .037(6) .005(5) C225 .131(9) .050(5) .088(8) -.019(5) .019(7) -.002(5) C226 .084(6) .053(5) .065(6) -.015(5) .011(5) .000(4) C231 .054(5) .044(4) .053(5) .000(4) .008(4) -.000(4) C232 .080(6) .068(5) .047(5) -.017(5) .016(4) -.014(4) C233 .103(7) .078(6) .057(6) -.027(6) .024(6) -.022(5) C234 .086(7) .088(7) .047(6) -.043(6) -.002(5) -.004(5) C235 .068(6) .081(6) .060(6) -.019(5) .003(5) .006(5) C236 .052(4) .060(5) .045(5) -.004(4) .005(4) -.000(4) C1 .046(4) .040(4) .056(4) -.008(4) .028(4) -.007(4) C2 .042(4) .067(5) .041(4) .003(4) .011(3) -.003(4) C201 .041(4) .068(5) .043(4) .004(4) .018(3) .001(4) C202 .053(5) .070(5) .075(6) .002(4) .015(4) .005(5) C203 .050(5) .090(7) .089(7) .010(5) .012(5) .008(6) C204 .036(4) .101(7) .066(6) -.007(5) .009(4) -.004(5) C2041 .044(5) .121(8) .078(6) .003(5) .013(4) -.019(6) C2042 .052(5) .124(8) .086(7) .006(6) .002(5) -.010(6) C205 .053(5) .079(6) .071(6) -.011(5) .018(4) -.015(5) C206 .043(4) .071(5) .075(6) -.000(4) .015(4) .001(4) Si .0453(13) .0893(19) .093(2) -.0056(13) .0051(13) -.0010(15) C241 .076(6) .139(9) .126(9) .002(6) .039(6) .001(7) C242 .127(9) .101(8) .147(10) -.018(7) .057(8) -.025(7) C243 .083(7) .108(8) .143(10) -.011(6) .013(7) .034(7) C01 .083(6) .110(7) .032(4) -.024(6) .031(4) -.019(5) C02 .057(5) .083(6) .062(6) -.002(5) .033(4) .012(5) C03 .046(4) .072(6) .069(6) -.015(4) .031(4) -.010(5) C04 .052(5) .074(6) .093(7) -.001(5) .042(5) .007(5) C05 .086(6) .070(6) .120(8) -.016(6) .078(6) -.025(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 Ru P1 . . 2.299(2) ? Ru P2 . . 2.287(2) ? Ru C1 . . 2.021(6) ? Ru C01 . . 2.207(9) ? Ru C02 . . 2.245(10) ? Ru C03 . . 2.237(8) ? Ru C04 . . 2.238(9) ? Ru C05 . . 2.219(12) ? P1 C111 . . 1.832(9) ? P1 C121 . . 1.834(7) ? P1 C131 . . 1.830(6) ? C111 C112 . . 1.387(10) ? C111 C116 . . 1.373(12) ? C112 C113 . . 1.381(15) ? C112 H112 . . .971(9) ? C113 C114 . . 1.359(15) ? C113 H113 . . .973(7) ? C114 C115 . . 1.377(13) ? C114 H114 . . .970(13) ? C115 C116 . . 1.364(16) ? C115 H115 . . .967(10) ? C116 H116 . . .979(7) ? C121 C122 . . 1.372(10) ? C121 C126 . . 1.393(11) ? C122 C123 . . 1.393(11) ? C122 H122 . . .977(7) ? C123 C124 . . 1.366(12) ? C123 H123 . . .974(8) ? C124 C125 . . 1.366(14) ? C124 H124 . . .985(9) ? C125 C126 . . 1.392(12) ? C125 H125 . . .974(9) ? C126 H126 . . .967(8) ? C131 C132 . . 1.400(12) ? C131 C136 . . 1.384(11) ? C132 C133 . . 1.390(11) ? C132 H132 . . .979(8) ? C133 C134 . . 1.372(17) ? C133 H133 . . .967(12) ? C134 C135 . . 1.369(15) ? C134 H134 . . .979(8) ? C135 C136 . . 1.372(10) ? C135 H135 . . .975(9) ? C136 H136 . . .963(9) ? P2 C211 . . 1.849(8) ? P2 C221 . . 1.841(7) ? P2 C231 . . 1.836(6) ? C211 C212 . . 1.377(9) ? C211 C216 . . 1.379(11) ? C212 C213 . . 1.406(13) ? C212 H212 . . .964(8) ? C213 C214 . . 1.366(15) ? C213 H213 . . .968(7) ? C214 C215 . . 1.361(11) ? C214 H214 . . .970(11) ? C215 C216 . . 1.376(14) ? C215 H215 . . .975(9) ? C216 H216 . . .956(6) ? C221 C222 . . 1.390(10) ? C221 C226 . . 1.383(10) ? C222 C223 . . 1.373(12) ? C222 H222 . . .980(7) ? C223 C224 . . 1.375(12) ? C223 H223 . . .983(7) ? C224 C225 . . 1.350(12) ? C224 H224 . . .977(9) ? C225 C226 . . 1.411(12) ? C225 H225 . . .963(9) ? C226 H226 . . .960(7) ? C231 C232 . . 1.397(12) ? C231 C236 . . 1.385(10) ? C232 C233 . . 1.384(10) ? C232 H232 . . .970(8) ? C233 C234 . . 1.386(14) ? C233 H233 . . .985(10) ? C234 C235 . . 1.361(14) ? C234 H234 . . .966(7) ? C235 C236 . . 1.393(10) ? C235 H235 . . .976(8) ? C236 H236 . . .982(8) ? C1 C2 . . 1.173(9) ? C2 C201 . . 1.463(9) ? C201 C202 . . 1.387(10) ? C201 C206 . . 1.397(11) ? C202 C203 . . 1.366(11) ? C202 H202 . . .986(8) ? C203 C204 . . 1.375(13) ? C203 H203 . . .968(9) ? C204 C2041 . . 1.438(10) ? C204 C205 . . 1.375(12) ? C2041 C2042 . . 1.214(11) ? C2042 Si . . 1.817(8) ? C205 C206 . . 1.377(10) ? C205 H205 . . .986(8) ? C206 H206 . . .977(7) ? Si C241 . . 1.860(13) ? Si C242 . . 1.860(11) ? Si C243 . . 1.835(10) ? C241 H241a . . .956(9) ? C241 H241b . . .971(11) ? C241 H241c . . .954(10) ? C242 H242a . . .961(10) ? C242 H242b . . .956(11) ? C242 H242c . . .937(14) ? C243 H243a . . .952(10) ? C243 H243b . . .940(14) ? C243 H243c . . .980(10) ? C01 C02 . . 1.428(13) ? C01 C05 . . 1.441(12) ? C01 H01 . . .964(7) ? C02 C03 . . 1.404(10) ? C02 H02 . . .969(8) ? C03 C04 . . 1.373(12) ? C03 H03 . . .977(8) ? C04 C05 . . 1.399(12) ? C04 H04 . . .992(8) ? C05 H05 . . .978(9) ? 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 P2 . . . 101.77(8) ? P1 Ru C1 . . . 89.4(2) ? P1 Ru C01 . . . 119.7(3) ? P1 Ru C02 . . . 153.4(2) ? P1 Ru C03 . . . 132.7(2) ? P1 Ru C04 . . . 99.3(2) ? P1 Ru C05 . . . 92.3(3) ? P2 Ru C1 . . . 87.0(2) ? P2 Ru C01 . . . 138.4(3) ? P2 Ru C02 . . . 103.0(2) ? P2 Ru C03 . . . 92.9(2) ? P2 Ru C04 . . . 116.5(2) ? P2 Ru C05 . . . 152.2(2) ? C1 Ru C01 . . . 89.9(3) ? C1 Ru C02 . . . 101.4(3) ? C1 Ru C03 . . . 136.6(3) ? C1 Ru C04 . . . 152.2(3) ? C1 Ru C05 . . . 117.3(3) ? C01 Ru C02 . . . 37.4(3) ? C01 Ru C03 . . . 62.4(3) ? C01 Ru C04 . . . 62.8(3) ? C01 Ru C05 . . . 38.0(3) ? C02 Ru C03 . . . 36.5(3) ? C02 Ru C04 . . . 60.7(3) ? C02 Ru C05 . . . 61.1(3) ? C03 Ru C04 . . . 35.7(3) ? C03 Ru C05 . . . 60.5(3) ? C04 Ru C05 . . . 36.6(3) ? Ru P1 C111 . . . 125.7(2) ? Ru P1 C121 . . . 114.7(3) ? Ru P1 C131 . . . 109.5(2) ? C111 P1 C121 . . . 95.5(4) ? C111 P1 C131 . . . 105.4(3) ? C121 P1 C131 . . . 103.3(3) ? P1 C111 C112 . . . 116.7(6) ? P1 C111 C116 . . . 126.2(6) ? C112 C111 C116 . . . 116.6(8) ? C111 C112 C113 . . . 121.5(8) ? C111 C112 H112 . . . 119.3(9) ? C113 C112 H112 . . . 119.2(7) ? C112 C113 C114 . . . 120.3(8) ? C112 C113 H113 . . . 120.0(10) ? C114 C113 H113 . . . 119.6(11) ? C113 C114 C115 . . . 119.0(11) ? C113 C114 H114 . . . 120.6(9) ? C115 C114 H114 . . . 120.4(11) ? C114 C115 C116 . . . 120.2(9) ? C114 C115 H115 . . . 118.9(13) ? C116 C115 H115 . . . 120.8(10) ? C111 C116 C115 . . . 122.3(7) ? C111 C116 H116 . . . 119.1(9) ? C115 C116 H116 . . . 118.5(9) ? P1 C121 C122 . . . 121.1(5) ? P1 C121 C126 . . . 120.3(6) ? C122 C121 C126 . . . 117.9(6) ? C121 C122 C123 . . . 121.2(7) ? C121 C122 H122 . . . 120.2(7) ? C123 C122 H122 . . . 118.6(7) ? C122 C123 C124 . . . 120.0(7) ? C122 C123 H123 . . . 120.5(8) ? C124 C123 H123 . . . 119.5(8) ? C123 C124 C125 . . . 120.3(8) ? C123 C124 H124 . . . 120.0(9) ? C125 C124 H124 . . . 119.7(9) ? C124 C125 C126 . . . 119.8(8) ? C124 C125 H125 . . . 121.0(9) ? C126 C125 H125 . . . 119.3(10) ? C121 C126 C125 . . . 120.9(8) ? C121 C126 H126 . . . 120.8(8) ? C125 C126 H126 . . . 118.2(9) ? P1 C131 C132 . . . 121.1(6) ? P1 C131 C136 . . . 120.9(6) ? C132 C131 C136 . . . 117.4(6) ? C131 C132 C133 . . . 119.8(8) ? C131 C132 H132 . . . 119.3(7) ? C133 C132 H132 . . . 120.9(9) ? C132 C133 C134 . . . 120.5(10) ? C132 C133 H133 . . . 120.8(11) ? C134 C133 H133 . . . 118.6(9) ? C133 C134 C135 . . . 120.5(8) ? C133 C134 H134 . . . 120.7(11) ? C135 C134 H134 . . . 118.8(11) ? C134 C135 C136 . . . 118.9(8) ? C134 C135 H135 . . . 120.5(8) ? C136 C135 H135 . . . 120.6(9) ? C131 C136 C135 . . . 122.8(8) ? C131 C136 H136 . . . 118.5(6) ? C135 C136 H136 . . . 118.7(8) ? Ru P2 C211 . . . 120.0(2) ? Ru P2 C221 . . . 108.6(3) ? Ru P2 C231 . . . 119.3(3) ? C211 P2 C221 . . . 104.8(3) ? C211 P2 C231 . . . 100.3(4) ? C221 P2 C231 . . . 101.6(3) ? P2 C211 C212 . . . 121.2(6) ? P2 C211 C216 . . . 119.1(5) ? C212 C211 C216 . . . 119.5(8) ? C211 C212 C213 . . . 119.2(8) ? C211 C212 H212 . . . 120.4(9) ? C213 C212 H212 . . . 120.4(7) ? C212 C213 C214 . . . 120.6(7) ? C212 C213 H213 . . . 120.1(10) ? C214 C213 H213 . . . 119.2(9) ? C213 C214 C215 . . . 119.3(10) ? C213 C214 H214 . . . 119.5(8) ? C215 C214 H214 . . . 121.1(10) ? C214 C215 C216 . . . 121.1(9) ? C214 C215 H215 . . . 119.0(10) ? C216 C215 H215 . . . 119.9(7) ? C211 C216 C215 . . . 120.2(6) ? C211 C216 H216 . . . 120.0(8) ? C215 C216 H216 . . . 119.8(8) ? P2 C221 C222 . . . 119.3(5) ? P2 C221 C226 . . . 123.0(5) ? C222 C221 C226 . . . 117.4(7) ? C221 C222 C223 . . . 122.3(7) ? C221 C222 H222 . . . 118.4(7) ? C223 C222 H222 . . . 119.2(7) ? C222 C223 C224 . . . 119.4(7) ? C222 C223 H223 . . . 121.6(8) ? C224 C223 H223 . . . 119.0(8) ? C223 C224 C225 . . . 120.2(8) ? C223 C224 H224 . . . 120.0(8) ? C225 C224 H224 . . . 119.7(8) ? C224 C225 C226 . . . 120.7(8) ? C224 C225 H225 . . . 119.7(9) ? C226 C225 H225 . . . 119.6(8) ? C221 C226 C225 . . . 120.0(7) ? C221 C226 H226 . . . 120.3(8) ? C225 C226 H226 . . . 119.8(8) ? P2 C231 C232 . . . 121.9(5) ? P2 C231 C236 . . . 119.5(6) ? C232 C231 C236 . . . 118.6(6) ? C231 C232 C233 . . . 120.3(8) ? C231 C232 H232 . . . 120.6(6) ? C233 C232 H232 . . . 119.0(9) ? C232 C233 C234 . . . 119.7(9) ? C232 C233 H233 . . . 122.2(10) ? C234 C233 H233 . . . 118.1(8) ? C233 C234 C235 . . . 120.9(7) ? C233 C234 H234 . . . 119.6(10) ? C235 C234 H234 . . . 119.5(10) ? C234 C235 C236 . . . 119.5(8) ? C234 C235 H235 . . . 119.1(8) ? C236 C235 H235 . . . 121.4(9) ? C231 C236 C235 . . . 121.0(8) ? C231 C236 H236 . . . 120.0(6) ? C235 C236 H236 . . . 119.0(7) ? Ru C1 C2 . . . 177.5(7) ? C1 C2 C201 . . . 171.8(8) ? C2 C201 C202 . . . 121.8(7) ? C2 C201 C206 . . . 120.1(6) ? C202 C201 C206 . . . 118.0(6) ? C201 C202 C203 . . . 121.0(7) ? C201 C202 H202 . . . 119.5(7) ? C203 C202 H202 . . . 119.4(8) ? C202 C203 C204 . . . 121.1(8) ? C202 C203 H203 . . . 119.8(9) ? C204 C203 H203 . . . 119.1(7) ? C203 C204 C2041 . . . 121.6(8) ? C203 C204 C205 . . . 118.4(7) ? C2041 C204 C205 . . . 120.1(8) ? C204 C2041 C2042 . . . 177.4(11) ? C2041 C2042 Si . . . 174.2(9) ? C204 C205 C206 . . . 121.5(8) ? C204 C205 H205 . . . 118.5(7) ? C206 C205 H205 . . . 120.0(8) ? C201 C206 C205 . . . 119.9(7) ? C201 C206 H206 . . . 119.5(6) ? C205 C206 H206 . . . 120.6(7) ? C2042 Si C241 . . . 106.4(4) ? C2042 Si C242 . . . 108.9(5) ? C2042 Si C243 . . . 108.5(5) ? C241 Si C242 . . . 111.1(6) ? C241 Si C243 . . . 114.1(5) ? C242 Si C243 . . . 107.8(5) ? Si C241 H241a . . . 111.4(8) ? Si C241 H241b . . . 110.4(9) ? Si C241 H241c . . . 111.5(9) ? H241a C241 H241b . . . 107.2(11) ? H241a C241 H241c . . . 108.7(11) ? H241b C241 H241c . . . 107.4(10) ? Si C242 H242a . . . 109.2(9) ? Si C242 H242b . . . 109.4(9) ? Si C242 H242c . . . 110.4(9) ? H242a C242 H242b . . . 108.0(11) ? H242a C242 H242c . . . 109.7(11) ? H242b C242 H242c . . . 110.1(11) ? Si C243 H243a . . . 110.9(9) ? Si C243 H243b . . . 111.6(8) ? Si C243 H243c . . . 109.3(8) ? H243a C243 H243b . . . 110.2(11) ? H243a C243 H243c . . . 106.8(11) ? H243b C243 H243c . . . 107.8(11) ? Ru C01 C02 . . . 72.8(5) ? Ru C01 C05 . . . 71.5(6) ? Ru C01 H01 . . . 119.5(8) ? C02 C01 C05 . . . 104.6(6) ? C02 C01 H01 . . . 126.9(9) ? C05 C01 H01 . . . 128.5(10) ? Ru C02 C01 . . . 69.8(5) ? Ru C02 C03 . . . 71.4(5) ? Ru C02 H02 . . . 124.9(7) ? C01 C02 C03 . . . 108.7(7) ? C01 C02 H02 . . . 125.2(7) ? C03 C02 H02 . . . 126.1(8) ? Ru C03 C02 . . . 72.1(5) ? Ru C03 C04 . . . 72.2(5) ? Ru C03 H03 . . . 121.8(7) ? C02 C03 C04 . . . 109.2(7) ? C02 C03 H03 . . . 124.2(8) ? C04 C03 H03 . . . 126.5(7) ? Ru C04 C03 . . . 72.1(5) ? Ru C04 C05 . . . 71.0(6) ? Ru C04 H04 . . . 121.5(8) ? C03 C04 C05 . . . 108.0(7) ? C03 C04 H04 . . . 126.6(8) ? C05 C04 H04 . . . 125.3(8) ? Ru C05 C01 . . . 70.5(6) ? Ru C05 C04 . . . 72.4(6) ? Ru C05 H05 . . . 124.4(9) ? C01 C05 C04 . . . 109.3(8) ? C01 C05 H05 . . . 123.4(9) ? C04 C05 H05 . . . 127.2(9) ? 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 3.682(8) . . ? Ru C112 4.092(10) . . ? Ru C121 3.490(7) . . ? Ru C122 3.668(7) . . ? Ru C131 3.384(7) . . ? Ru C136 4.051(7) . . ? Ru C211 3.589(8) . . ? Ru C221 3.362(7) . . ? Ru C222 3.675(7) . . ? Ru C231 3.565(7) . . ? Ru C236 3.728(6) . . ? Ru C2 3.193(6) . . ? Ru H112 3.6787(6) . . ? Ru H122 3.1108(5) . . ? Ru H222 3.3434(5) . . ? Ru H236 3.1528(5) . . ? Ru H01 2.8096(6) . . ? Ru H02 2.9108(6) . . ? Ru H03 2.8745(6) . . ? Ru H04 2.8829(5) . . ? Ru H05 2.8860(6) . . ? P1 C112 2.751(9) . . ? P1 C116 2.865(10) . . ? P1 C122 2.802(8) . . ? P1 C126 2.808(9) . . ? P1 C132 2.821(8) . . ? P1 C136 2.805(7) . . ? P1 C1 3.045(6) . . ? C111 C113 2.415(12) . . ? C111 C114 2.792(15) . . ? C111 C115 2.398(15) . . ? C111 C121 2.713(12) . . ? C111 C131 2.913(10) . . ? C111 H112 2.046(6) . . ? C111 H116 2.037(6) . . ? C112 C114 2.377(16) . . ? C112 C115 2.725(13) . . ? C112 C116 2.348(10) . . ? C112 H113 2.049(9) . . ? C113 C115 2.357(12) . . ? C113 C116 2.723(10) . . ? C113 H112 2.040(12) . . ? C113 H114 2.032(12) . . ? C114 C116 2.376(14) . . ? C114 H113 2.024(9) . . ? C114 H115 2.029(9) . . ? C115 H114 2.046(12) . . ? C115 H116 2.024(12) . . ? C116 H115 2.037(10) . . ? C121 C123 2.409(10) . . ? C121 C124 2.786(11) . . ? C121 C125 2.424(11) . . ? C121 C131 2.873(9) . . ? C121 H122 2.046(7) . . ? C121 H126 2.063(7) . . ? C122 C124 2.389(11) . . ? C122 C125 2.751(12) . . ? C122 C126 2.369(11) . . ? C122 H123 2.066(7) . . ? C123 C125 2.369(13) . . ? C123 C126 2.745(11) . . ? C123 H122 2.049(8) . . ? C123 H124 2.045(8) . . ? C124 C126 2.386(12) . . ? C124 H123 2.032(9) . . ? C124 H125 2.045(9) . . ? C125 H124 2.042(10) . . ? C125 H126 2.037(10) . . ? C126 H125 2.052(9) . . ? C131 C133 2.414(12) . . ? C131 C134 2.784(10) . . ? C131 C135 2.420(10) . . ? C131 H132 2.064(8) . . ? C131 H136 2.028(8) . . ? C132 C134 2.398(12) . . ? C132 C135 2.773(12) . . ? C132 C136 2.379(13) . . ? C132 H133 2.060(8) . . ? C133 C135 2.380(16) . . ? C133 C136 2.728(14) . . ? C133 H132 2.071(9) . . ? C133 H134 2.052(10) . . ? C134 C136 2.360(12) . . ? C134 H133 2.021(13) . . ? C134 H135 2.044(12) . . ? C135 H134 2.030(9) . . ? C135 H136 2.020(9) . . ? C136 H116 2.565(8) . . ? C136 H135 2.049(6) . . ? P2 C212 2.820(8) . . ? P2 C216 2.793(9) . . ? P2 C222 2.798(8) . . ? P2 C226 2.842(8) . . ? P2 C232 2.835(8) . . ? P2 C236 2.792(6) . . ? P2 C1 2.970(6) . . ? C211 C213 2.399(10) . . ? C211 C214 2.773(13) . . ? C211 C215 2.388(13) . . ? C211 C221 2.924(11) . . ? C211 C231 2.829(9) . . ? C211 H212 2.042(6) . . ? C211 H216 2.033(7) . . ? C212 C214 2.408(15) . . ? C212 C215 2.750(12) . . ? C212 C216 2.381(10) . . ? C212 H213 2.068(8) . . ? C213 C215 2.354(11) . . ? C213 C216 2.741(10) . . ? C213 H212 2.068(11) . . ? C213 H214 2.028(11) . . ? C214 C216 2.384(12) . . ? C214 H213 2.023(9) . . ? C214 H215 2.022(9) . . ? C215 H214 2.039(9) . . ? C215 H216 2.029(9) . . ? C216 H215 2.045(9) . . ? C221 C223 2.420(11) . . ? C221 C224 2.791(12) . . ? C221 C225 2.420(11) . . ? C221 C231 2.850(9) . . ? C221 H222 2.047(6) . . ? C221 H226 2.043(6) . . ? C222 C224 2.373(12) . . ? C222 C225 2.728(11) . . ? C222 C226 2.370(10) . . ? C222 H212 2.656(9) . . ? C222 H223 2.066(8) . . ? C223 C225 2.362(11) . . ? C223 C226 2.762(10) . . ? C223 H222 2.040(9) . . ? C223 H224 2.047(9) . . ? C224 C226 2.399(12) . . ? C224 H223 2.041(8) . . ? C224 H225 2.009(8) . . ? C225 H224 2.021(9) . . ? C225 H226 2.064(9) . . ? C226 H225 2.065(8) . . ? C231 C233 2.412(11) . . ? C231 C234 2.776(10) . . ? C231 C235 2.417(9) . . ? C231 H216 2.676(8) . . ? C231 H226 2.548(7) . . ? C231 H232 2.067(8) . . ? C231 H236 2.060(8) . . ? C232 C234 2.395(11) . . ? C232 C235 2.770(12) . . ? C232 C236 2.392(12) . . ? C232 H226 2.588(9) . . ? C232 H233 2.082(8) . . ? C233 C235 2.389(15) . . ? C233 C236 2.758(13) . . ? C233 H232 2.039(8) . . ? C233 H234 2.044(9) . . ? C234 C236 2.379(11) . . ? C234 H233 2.043(11) . . ? C234 H235 2.024(11) . . ? C235 H234 2.020(9) . . ? C235 H236 2.057(9) . . ? C236 H235 2.076(6) . . ? C1 C201 2.629(9) . . ? C1 C01 2.990(13) . . ? C1 H112 2.567(8) . . ? C1 H122 2.679(7) . . ? C1 H222 2.655(6) . . ? C2 C202 2.491(10) . . ? C2 C206 2.478(10) . . ? C2 H112 2.539(7) . . ? C2 H202 2.673(7) . . ? C2 H206 2.644(7) . . ? C201 C203 2.397(10) . . ? C201 C204 2.792(9) . . ? C201 C205 2.401(10) . . ? C201 H202 2.060(7) . . ? C201 H206 2.061(8) . . ? C202 C204 2.387(11) . . ? C202 C205 2.735(11) . . ? C202 C206 2.386(11) . . ? C202 H203 2.029(7) . . ? C203 C2041 2.456(12) . . ? C203 C205 2.362(13) . . ? C203 C206 2.748(11) . . ? C203 H202 2.040(8) . . ? C204 C2042 2.652(10) . . ? C204 C206 2.401(10) . . ? C204 H203 2.030(10) . . ? C204 H205 2.038(10) . . ? C2041 C205 2.437(11) . . ? C2041 Si 3.027(8) . . ? C2041 H203 2.626(9) . . ? C2041 H205 2.593(8) . . ? C2042 C241 2.944(15) . . ? C2042 C242 2.992(13) . . ? C2042 C243 2.964(12) . . ? C205 H206 2.054(7) . . ? C206 H205 2.056(7) . . ? Si H241a 2.382(3) . . ? Si H241b 2.380(3) . . ? Si H241c 2.382(3) . . ? Si H242a 2.358(2) . . ? Si H242b 2.357(3) . . ? Si H242c 2.357(3) . . ? Si H243a 2.351(2) . . ? Si H243b 2.350(3) . . ? Si H243c 2.349(3) . . ? C242 C243 2.985(15) . . ? C01 C03 2.302(11) . . ? C01 C04 2.317(10) . . ? C01 H02 2.138(10) . . ? C01 H05 2.141(10) . . ? C02 C04 2.265(11) . . ? C02 C05 2.269(12) . . ? C02 H01 2.150(8) . . ? C02 H03 2.115(7) . . ? C03 C05 2.243(12) . . ? C03 H02 2.125(7) . . ? C03 H04 2.120(8) . . ? C04 H03 2.107(9) . . ? C04 H05 2.137(8) . . ? C05 H01 2.176(9) . . ? C05 H04 2.132(9) . . ? H112 H113 2.34171(13) . . ? H113 H114 2.33297(18) . . ? H114 H115 2.33517(14) . . ? H115 H116 2.32800(13) . . ? H116 H136 2.28756(13) . . ? H122 H123 2.35522(14) . . ? H123 H124 2.33930(16) . . ? H124 H125 2.3555(2) . . ? H125 H126 2.32613(14) . . ? H132 H133 2.38859(14) . . ? H133 H134 2.33414(18) . . ? H134 H135 2.33427(11) . . ? H135 H136 2.33201(13) . . ? H212 H213 2.37975(15) . . ? H212 H222 2.27452(13) . . ? H213 H214 2.31665(17) . . ? H214 H215 2.33492(12) . . ? H215 H216 2.33828(15) . . ? H216 H01 2.23933(14) . 4 ? H222 H223 2.36744(15) . . ? H223 H224 2.34066(12) . . ? H224 H225 2.31362(18) . . ? H225 H226 2.36379(15) . . ? H232 H233 2.37817(15) . . ? H233 H234 2.32779(14) . . ? H234 H234 2.25111(10) . '3 666' ? H234 H235 2.31104(13) . . ? H235 H236 2.37798(16) . . ? H202 H203 2.33141(15) . . ? H205 H206 2.36781(15) . . ? H241a H241b 1.55120(8) . . ? H241a H241c 1.55139(8) . . ? H241a H04 2.33368(11) . '4 454' ? H241b H241c 1.55135(12) . . ? H242a H242b 1.55141(8) . . ? H242a H242c 1.55136(11) . . ? H242b H242c 1.55131(10) . . ? H243a H243b 1.55142(10) . . ? H243a H243c 1.55134(7) . . ? H243b H243c 1.55124(9) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1840 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 23 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min -20 _reflns_limit_l_max 18 _reflns_number_observed ? _reflns_d_resolution_high .842 _reflns_d_resolution_low 17.832 _diffrn_reflns_av_sigmaI/netI .113 _diffrn_reflns_theta_min 1.14 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .093 _refine_ls_wR_factor_all .076 _refine_ls_goodness_of_fit_all 1.644 _refine_ls_shift/su_mean .003 data_br621 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C70 H62 N4 P2 Ru1' _chemical_formula_moiety ? _chemical_formula_weight 1122.31 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M c_1_2/c_1 _symmetry_space_group_name_Hall -c_2yc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,1/2-z -x,-y,-z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 26.078(3) _cell_length_b 12.5590(12) _cell_length_c 37.015(4) _cell_angle_alpha 90.00000 _cell_angle_beta 110.218(2) _cell_angle_gamma 90.00000 _cell_volume 11376(2) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 6646 _cell_measurement_theta_min 2 _cell_measurement_theta_max 28 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .38 _exptl_crystal_description prism _exptl_crystal_size_max .30 _exptl_crystal_size_mid .30 _exptl_crystal_size_min .30 _exptl_crystal_size_rad ? _exptl_crystal_colour ? #<< use NfA code _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 .525 _exptl_absorpt_correction_T_max .914 _diffrn_reflns_number 67495 _reflns_number_total 9976 _reflns_Friedel_coverage ? _reflns_number_gt 6359 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .102 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 43 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .068 _refine_ls_wR_factor_ref .092 _refine_ls_goodness_of_fit_ref 2.496 _refine_ls_number_reflns 6359 _refine_ls_number_parameters 609 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .057 _refine_diff_density_min -.794 _refine_diff_density_max 2.235 _refine_ls_extinction_method none _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal 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 ? 0 560 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 496 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 32 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 16 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 8 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru .28048(3) .57053(5) .416144(18) .0449(3) Uani ? ? 1.00000 ? ? P1 .26204(8) .49691(17) .35594(6) .0453(11) Uani ? ? 1.00000 ? ? C111 .2828(3) .5590(6) .3187(2) .047(4) Uani ? ? 1.00000 ? ? C112 .3338(3) .5433(7) .3161(2) .064(5) Uani ? ? 1.00000 ? ? C113 .3485(4) .5913(7) .2871(3) .080(6) Uani ? ? 1.00000 ? ? C114 .3123(4) .6580(7) .2606(2) .079(6) Uani ? ? 1.00000 ? ? C115 .2630(4) .6766(7) .2635(2) .073(6) Uani ? ? 1.00000 ? ? C116 .2480(3) .6303(7) .2925(2) .063(5) Uani ? ? 1.00000 ? ? C121 .2963(3) .3652(6) .3630(2) .048(4) Uani ? ? 1.00000 ? ? C122 .3509(3) .3582(7) .3836(2) .063(5) Uani ? ? 1.00000 ? ? C123 .3779(4) .2626(7) .3910(3) .081(6) Uani ? ? 1.00000 ? ? C124 .3479(5) .1692(8) .3777(3) .101(7) Uani ? ? 1.00000 ? ? C125 .2942(4) .1733(7) .3572(3) .093(7) Uani ? ? 1.00000 ? ? C126 .2670(4) .2727(7) .3497(2) .071(5) Uani ? ? 1.00000 ? ? C131 .1905(3) .4637(6) .3274(2) .049(4) Uani ? ? 1.00000 ? ? C132 .1501(3) .4725(7) .3419(2) .067(5) Uani ? ? 1.00000 ? ? C133 .0967(4) .4400(9) .3213(3) .091(7) Uani ? ? 1.00000 ? ? C134 .0832(4) .4016(8) .2856(3) .084(6) Uani ? ? 1.00000 ? ? C135 .1234(4) .3926(7) .2696(3) .083(6) Uani ? ? 1.00000 ? ? C136 .1777(3) .4224(7) .2906(2) .061(5) Uani ? ? 1.00000 ? ? P2 .25666(9) .74511(17) .40031(6) .0469(11) Uani ? ? 1.00000 ? ? C211 .2654(3) .8120(6) .3590(2) .051(4) Uani ? ? 1.00000 ? ? C212 .3173(3) .8165(7) .3570(2) .062(5) Uani ? ? 1.00000 ? ? C213 .3279(4) .8748(7) .3293(3) .074(6) Uani ? ? 1.00000 ? ? C214 .2872(4) .9296(7) .3021(2) .079(6) Uani ? ? 1.00000 ? ? C215 .2360(4) .9259(7) .3030(2) .079(6) Uani ? ? 1.00000 ? ? C216 .2243(4) .8678(7) .3316(2) .066(5) Uani ? ? 1.00000 ? ? C221 .2945(3) .8403(6) .4376(2) .052(4) Uani ? ? 1.00000 ? ? C222 .3330(3) .8093(7) .4717(2) .060(5) Uani ? ? 1.00000 ? ? C223 .3629(4) .8814(7) .4990(2) .071(6) Uani ? ? 1.00000 ? ? C224 .3543(4) .9879(7) .4929(2) .078(6) Uani ? ? 1.00000 ? ? C225 .3172(4) 1.0235(7) .4585(3) .082(6) Uani ? ? 1.00000 ? ? C226 .2868(4) .9509(7) .4308(2) .072(5) Uani ? ? 1.00000 ? ? C231 .1856(3) .7717(6) .3953(2) .053(5) Uani ? ? 1.00000 ? ? C232 .1438(4) .7293(7) .3637(3) .074(6) Uani ? ? 1.00000 ? ? C233 .0897(3) .7415(8) .3602(3) .087(6) Uani ? ? 1.00000 ? ? C234 .0765(4) .7943(8) .3877(3) .091(7) Uani ? ? 1.00000 ? ? C235 .1168(4) .8353(8) .4193(3) .086(7) Uani ? ? 1.00000 ? ? C236 .1700(4) .8224(7) .4233(2) .072(6) Uani ? ? 1.00000 ? ? C1 .3545(3) .6079(6) .4196(2) .048(4) Uani ? ? 1.00000 ? ? C2 .4020(3) .6337(6) .4280(2) .051(5) Uani ? ? 1.00000 ? ? C3 .4544(3) .6787(6) .4401(2) .051(4) Uani ? ? 1.00000 ? ? C4 .4701(3) .7409(6) .4105(2) .052(4) Uani ? ? 1.00000 ? ? C411 .4798(3) .8550(6) .4177(2) .054(4) Uani ? ? 1.00000 ? ? C412 .4510(3) .9095(6) .4370(2) .064(5) Uani ? ? 1.00000 ? ? C413 .4615(4) 1.0205(8) .4439(3) .082(6) Uani ? ? 1.00000 ? ? C414 .4998(4) 1.0691(7) .4312(3) .082(6) Uani ? ? 1.00000 ? ? C415 .5277(4) 1.0152(7) .4136(3) .077(6) Uani ? ? 1.00000 ? ? C416 .5182(3) .9082(7) .4061(2) .067(5) Uani ? ? 1.00000 ? ? C5 .4705(3) .6896(7) .3784(2) .060(5) Uani ? ? 1.00000 ? ? C51 .4742(3) .7463(7) .3453(2) .070(6) Uani ? ? 1.00000 ? ? N51 .4756(4) .7874(8) .3178(2) .103(6) Uani ? ? 1.00000 ? ? C52 .4688(3) .5745(7) .3748(2) .063(5) Uani ? ? 1.00000 ? ? N52 .4678(3) .4859(6) .3711(2) .086(5) Uani ? ? 1.00000 ? ? C6 .4909(3) .6729(6) .4776(2) .054(5) Uani ? ? 1.00000 ? ? C61 .4742(3) .6193(7) .5051(2) .067(5) Uani ? ? 1.00000 ? ? N61 .4606(4) .5772(7) .5278(2) .102(6) Uani ? ? 1.00000 ? ? C62 .5436(3) .7177(7) .4894(2) .067(5) Uani ? ? 1.00000 ? ? N62 .5852(3) .7531(7) .5002(2) .101(6) Uani ? ? 1.00000 ? ? C01 .3088(4) .5229(7) .4783(2) .065(5) Uani ? ? 1.00000 ? ? C02 .2985(4) .4288(7) .4557(2) .070(5) Uani ? ? 1.00000 ? ? C03 .2423(4) .4287(7) .4335(2) .068(5) Uani ? ? 1.00000 ? ? C04 .2177(3) .5200(8) .4424(2) .068(5) Uani ? ? 1.00000 ? ? C05 .2595(4) .5783(7) .4699(2) .066(5) Uani ? ? 1.00000 ? ? C101 .0659(13) 1.057(3) .2966(7) .44(2) Uiso ? ? 1.00000 ? ? C102 .1221(8) 1.1100(15) .3292(6) .316(13) Uiso ? ? 1.00000 ? ? C103 .1218(8) 1.0906(13) .3669(5) .326(14) Uiso ? ? 1.00000 ? ? C104 .1354(7) 1.1756(12) .3860(5) .288(11) Uiso ? ? 1.00000 ? ? C105 .1441(7) 1.1580(14) .4250(6) .291(12) Uiso ? ? 1.00000 ? ? C106 .2014(19) 1.177(6) .4469(9) 1.08(7) Uiso ? ? 1.00000 ? ? C201 .4362(6) .1246(11) .3061(4) .420(7) Uiso ? ? 1.00000 ? ? C2011 .4538(10) .0313(14) .3329(6) .420(7) Uiso ? ? 1.00000 ? ? C202 .4019(6) .2024(14) .3126(5) .420(7) Uiso ? ? 1.00000 ? ? C203 .3856(6) .2895(13) .2876(6) .420(7) Uiso ? ? 1.00000 ? ? C204 .4036(8) .2988(13) .2562(5) .420(7) Uiso ? ? 1.00000 ? ? C205 .4378(8) .2209(17) .2498(5) .420(7) Uiso ? ? 1.00000 ? ? C206 .4540(5) .1336(14) .2748(5) .420(7) Uiso ? ? 1.00000 ? ? H2011a .4590(12) -.0289(12) .3191(8) .420(7) Uiso ? ? 1.00000 ? ? H2011b .4264(13) .0160(18) .3437(7) .420(7) Uiso ? ? 1.00000 ? ? H2011c .4870(11) .0479(18) .3530(6) .420(7) Uiso ? ? 1.00000 ? ? H202 .3898(8) .196(2) .3340(6) .420(7) Uiso ? ? 1.00000 ? ? H203 .3623(8) .3423(17) .2920(8) .420(7) Uiso ? ? 1.00000 ? ? H204 .3926(12) .3580(15) .2393(7) .420(7) Uiso ? ? 1.00000 ? ? H205 .4500(11) .227(2) .2285(6) .420(7) Uiso ? ? 1.00000 ? ? H206 .4772(7) .0806(18) .2703(7) .420(7) Uiso ? ? 1.00000 ? ? H112 .36018 .49505 .33514 .08300 Uiso ? ? 1.00000 ? ? H113 .38522 .57753 .28566 .10200 Uiso ? ? 1.00000 ? ? H114 .32357 .69010 .24113 .10200 Uiso ? ? 1.00000 ? ? H115 .23738 .72325 .24451 .09100 Uiso ? ? 1.00000 ? ? H116 .21151 .64276 .29381 .07800 Uiso ? ? 1.00000 ? ? H122 .37175 .42296 .39435 .08200 Uiso ? ? 1.00000 ? ? H123 .41679 .25799 .40529 .10300 Uiso ? ? 1.00000 ? ? H124 .36780 .10151 .38167 .11500 Uiso ? ? 1.00000 ? ? H125 .27319 .10832 .34896 .11000 Uiso ? ? 1.00000 ? ? H126 .22759 .27553 .33560 .09000 Uiso ? ? 1.00000 ? ? H132 .15815 .49896 .36881 .08000 Uiso ? ? 1.00000 ? ? H133 .06760 .45001 .33288 .11000 Uiso ? ? 1.00000 ? ? H134 .04718 .37998 .27088 .11200 Uiso ? ? 1.00000 ? ? H135 .11488 .36545 .24320 .10100 Uiso ? ? 1.00000 ? ? H136 .20672 .41437 .27932 .08100 Uiso ? ? 1.00000 ? ? H212 .34646 .77510 .37577 .08200 Uiso ? ? 1.00000 ? ? H213 .36620 .87939 .32890 .09700 Uiso ? ? 1.00000 ? ? H214 .29539 .97177 .28292 .10300 Uiso ? ? 1.00000 ? ? H215 .20632 .96227 .28325 .10200 Uiso ? ? 1.00000 ? ? H216 .18658 .86657 .33230 .08200 Uiso ? ? 1.00000 ? ? H222 .33931 .73216 .47707 .07700 Uiso ? ? 1.00000 ? ? H223 .38947 .85628 .52317 .08900 Uiso ? ? 1.00000 ? ? H224 .37513 1.03866 .51204 .09800 Uiso ? ? 1.00000 ? ? H225 .31142 1.09924 .45360 .10100 Uiso ? ? 1.00000 ? ? H226 .26026 .97452 .40678 .09400 Uiso ? ? 1.00000 ? ? H232 .15418 .69134 .34374 .09100 Uiso ? ? 1.00000 ? ? H233 .06117 .71170 .33722 .11100 Uiso ? ? 1.00000 ? ? H234 .03764 .80092 .38502 .11700 Uiso ? ? 1.00000 ? ? H235 .10604 .87351 .43836 .11500 Uiso ? ? 1.00000 ? ? H236 .19933 .85253 .44597 .09300 Uiso ? ? 1.00000 ? ? H412 .42465 .87444 .44594 .08100 Uiso ? ? 1.00000 ? ? H413 .44104 1.05886 .45814 .10000 Uiso ? ? 1.00000 ? ? H414 .50457 1.14659 .43698 .10300 Uiso ? ? 1.00000 ? ? H415 .55376 1.05377 .40533 .10500 Uiso ? ? 1.00000 ? ? H416 .53963 .86986 .39307 .09100 Uiso ? ? 1.00000 ? ? H01 .34394 .54486 .49594 .08500 Uiso ? ? 1.00000 ? ? H02 .32497 .37532 .45539 .09100 Uiso ? ? 1.00000 ? ? H03 .22310 .37346 .41560 .08900 Uiso ? ? 1.00000 ? ? H04 .17865 .54014 .43118 .08600 Uiso ? ? 1.00000 ? ? H05 .25473 .64634 .48105 .08400 Uiso ? ? 1.00000 ? ? H101a .06588 1.07010 .27183 .97000 Uiso ? ? 1.00000 ? ? H101b .03457 1.08698 .30020 .97000 Uiso ? ? 1.00000 ? ? H101c .06648 .98203 .30136 .97000 Uiso ? ? 1.00000 ? ? H102a .12158 1.18580 .32494 .51600 Uiso ? ? 1.00000 ? ? H102b .15362 1.08118 .32584 .51600 Uiso ? ? 1.00000 ? ? H103a .14950 1.03754 .37889 .45100 Uiso ? ? 1.00000 ? ? H103b .08798 1.06644 .36636 .45100 Uiso ? ? 1.00000 ? ? H104a .10570 1.22550 .37649 .48800 Uiso ? ? 1.00000 ? ? H104b .16709 1.20564 .38346 .48800 Uiso ? ? 1.00000 ? ? H105a .13494 1.08682 .42975 .36900 Uiso ? ? 1.00000 ? ? H105b .12332 1.20590 .43499 .36900 Uiso ? ? 1.00000 ? ? H106a .21080 1.16137 .47466 .58300 Uiso ? ? 1.00000 ? ? H106b .21301 1.24706 .44505 .58300 Uiso ? ? 1.00000 ? ? H106c .22490 1.12878 .43876 .58300 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 .0492(4) .0455(4) .0390(4) -.0019(4) .0138(3) -.0001(3) P1 .0491(13) .0423(13) .0425(12) -.0007(10) .0134(10) -.0024(10) C111 .051(5) .043(5) .043(4) -.005(4) .013(4) -.009(4) C112 .066(6) .071(7) .057(5) -.008(5) .023(5) -.006(5) C113 .090(7) .085(8) .081(7) -.032(6) .051(6) -.020(6) C114 .122(9) .065(6) .059(6) -.019(6) .041(6) .000(5) C115 .103(8) .055(6) .057(6) -.005(5) .022(5) .004(5) C116 .076(6) .058(6) .052(5) .003(5) .020(5) -.006(5) C121 .060(5) .041(5) .043(5) -.002(4) .016(4) -.005(4) C122 .058(6) .056(6) .072(6) .006(5) .020(5) -.003(5) C123 .079(7) .056(6) .091(7) .015(5) .006(6) -.004(5) C124 .118(9) .074(7) .100(8) .049(7) .025(7) -.001(6) C125 .099(8) .046(6) .118(9) .003(6) .017(7) -.017(6) C126 .083(7) .057(6) .064(6) .003(5) .013(5) -.001(5) C131 .043(5) .052(5) .050(5) -.005(4) .015(4) -.013(4) C132 .049(5) .082(7) .063(6) -.002(5) .011(5) -.016(5) C133 .052(6) .128(10) .092(7) -.005(6) .023(6) -.015(7) C134 .055(6) .090(8) .092(7) -.010(5) .008(5) -.019(6) C135 .088(7) .067(6) .062(6) -.006(5) -.015(5) -.014(5) C136 .062(6) .062(6) .051(5) .006(5) .010(4) .005(5) P2 .0528(14) .0451(13) .0415(12) -.0007(11) .0147(11) -.0047(10) C211 .062(6) .045(5) .042(5) .005(4) .014(4) .000(4) C212 .074(6) .067(6) .048(5) .000(5) .027(5) .007(5) C213 .089(7) .060(6) .084(7) -.013(5) .045(6) -.006(5) C214 .137(9) .052(6) .058(6) .007(6) .046(6) .002(5) C215 .118(8) .057(6) .055(5) .018(6) .023(6) .014(5) C216 .075(7) .057(6) .057(5) .005(5) .012(5) -.007(5) C221 .059(5) .051(5) .045(5) -.004(4) .016(4) -.008(4) C222 .059(6) .060(6) .060(5) -.005(5) .020(5) -.007(5) C223 .073(7) .085(7) .050(5) -.024(5) .014(5) -.022(5) C224 .095(7) .073(7) .066(6) -.031(6) .025(6) -.021(5) C225 .111(8) .050(6) .091(7) -.020(6) .043(7) -.018(5) C226 .085(7) .058(6) .062(6) -.005(5) .014(5) -.009(5) C231 .056(5) .044(5) .057(5) .004(4) .015(4) .001(4) C232 .066(6) .068(7) .083(7) .006(5) .019(5) -.014(5) C233 .043(6) .087(8) .118(9) .002(5) .012(6) -.014(6) C234 .057(6) .092(8) .137(9) .017(6) .049(7) .020(7) C235 .077(7) .109(9) .086(7) .019(6) .046(6) -.003(6) C236 .074(7) .081(7) .068(6) .001(5) .036(5) -.012(5) C1 .052(5) .048(5) .041(4) .002(4) .014(4) -.003(4) C2 .048(5) .054(5) .050(5) .005(4) .018(4) .004(4) C3 .055(5) .042(5) .053(5) .003(4) .018(4) -.006(4) C4 .042(5) .058(5) .053(5) .005(4) .012(4) .005(4) C411 .049(5) .049(5) .051(5) -.002(4) .001(4) .005(4) C412 .063(6) .055(6) .069(6) -.002(5) .017(5) .002(5) C413 .081(7) .068(6) .084(7) .023(6) .011(6) -.010(6) C414 .069(6) .054(6) .101(8) -.016(5) .004(6) .011(6) C415 .080(7) .064(6) .081(7) -.014(5) .021(6) .009(5) C416 .062(6) .075(7) .060(5) -.012(5) .014(5) .003(5) C5 .054(6) .070(6) .058(5) -.007(5) .023(5) .005(5) C51 .052(6) .084(7) .067(6) -.006(5) .012(5) -.012(5) N51 .108(7) .134(8) .068(5) -.014(6) .032(5) .011(5) C52 .054(5) .074(6) .064(5) .000(5) .024(5) -.012(5) N52 .081(6) .071(6) .105(6) .002(5) .033(5) -.022(5) C6 .060(6) .054(5) .044(5) .005(4) .012(4) -.003(4) C61 .071(6) .071(6) .054(5) .021(5) .016(5) .001(5) N61 .113(7) .128(8) .076(6) .028(6) .048(5) .022(5) C62 .056(6) .073(6) .055(5) -.011(5) .000(5) -.004(5) N62 .067(6) .108(7) .104(7) -.008(5) -.004(5) -.005(6) C01 .077(6) .076(6) .037(5) -.001(5) .015(4) .014(4) C02 .083(7) .067(6) .064(6) .013(5) .032(5) .024(5) C03 .092(7) .057(6) .060(5) -.015(5) .034(5) .004(5) C04 .065(6) .094(7) .052(5) -.013(5) .029(5) .008(5) C05 .083(6) .074(6) .046(5) -.007(5) .030(5) -.006(5) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru P1 . . 2.305(2) ? Ru P2 . . 2.299(2) ? Ru C1 . . 1.947(8) ? Ru C01 . . 2.241(8) ? Ru C02 . . 2.249(9) ? Ru C03 . . 2.240(9) ? Ru C04 . . 2.265(10) ? Ru C05 . . 2.242(10) ? P1 C111 . . 1.821(9) ? P1 C121 . . 1.855(8) ? P1 C131 . . 1.846(7) ? C111 C112 . . 1.381(13) ? C111 C116 . . 1.399(10) ? C112 C113 . . 1.396(15) ? C112 H112 . . 1.000(8) ? C113 C114 . . 1.385(12) ? C113 H113 . . .992(11) ? C114 C115 . . 1.347(16) ? C114 H114 . . .957(11) ? C115 C116 . . 1.388(14) ? C115 H115 . . .980(8) ? C116 H116 . . .983(10) ? C121 C122 . . 1.366(10) ? C121 C126 . . 1.384(11) ? C122 C123 . . 1.371(12) ? C122 H122 . . .982(8) ? C123 C124 . . 1.401(13) ? C123 H123 . . .971(9) ? C124 C125 . . 1.343(14) ? C124 H124 . . .980(10) ? C125 C126 . . 1.415(13) ? C125 H125 . . .972(9) ? C126 H126 . . .980(9) ? C131 C132 . . 1.342(13) ? C131 C136 . . 1.385(11) ? C132 C133 . . 1.398(11) ? C132 H132 . . 1.001(9) ? C133 C134 . . 1.334(15) ? C133 H133 . . 1.000(11) ? C134 C135 . . 1.374(16) ? C134 H134 . . .949(8) ? C135 C136 . . 1.410(12) ? C135 H135 . . .986(9) ? C136 H136 . . .989(10) ? P2 C211 . . 1.826(9) ? P2 C221 . . 1.834(7) ? P2 C231 . . 1.828(9) ? C211 C212 . . 1.383(13) ? C211 C216 . . 1.386(10) ? C212 C213 . . 1.362(14) ? C212 H212 . . .982(7) ? C213 C214 . . 1.370(12) ? C213 H213 . . 1.005(11) ? C214 C215 . . 1.347(16) ? C214 H214 . . .969(10) ? C215 C216 . . 1.402(14) ? C215 H215 . . .975(8) ? C216 H216 . . .993(10) ? C221 C222 . . 1.372(10) ? C221 C226 . . 1.414(11) ? C222 C223 . . 1.379(11) ? C222 H222 . . .991(8) ? C223 C224 . . 1.362(13) ? C223 H223 . . .977(7) ? C224 C225 . . 1.380(12) ? C224 H224 . . .967(9) ? C225 C226 . . 1.397(12) ? C225 H225 . . .971(9) ? C226 H226 . . .965(8) ? C231 C232 . . 1.400(11) ? C231 C236 . . 1.393(14) ? C232 C233 . . 1.380(14) ? C232 H232 . . .992(11) ? C233 C234 . . 1.356(17) ? C233 H233 . . .989(9) ? C234 C235 . . 1.373(13) ? C234 H234 . . .987(10) ? C235 C236 . . 1.354(14) ? C235 H235 . . .972(11) ? C236 H236 . . .993(8) ? C1 C2 . . 1.213(11) ? C2 C3 . . 1.401(11) ? C3 C4 . . 1.514(12) ? C3 C6 . . 1.386(9) ? C4 C411 . . 1.463(11) ? C4 C5 . . 1.354(12) ? C411 C412 . . 1.381(13) ? C411 C416 . . 1.391(13) ? C412 C413 . . 1.426(12) ? C412 H412 . . .966(10) ? C413 C414 . . 1.383(15) ? C413 H413 . . .995(11) ? C414 C415 . . 1.320(15) ? C414 H414 . . .995(9) ? C415 C416 . . 1.377(13) ? C415 H415 . . .966(11) ? C416 H416 . . .982(10) ? C5 C51 . . 1.449(13) ? C5 C52 . . 1.451(12) ? C51 N51 . . 1.152(13) ? C52 N52 . . 1.121(12) ? C6 C61 . . 1.410(13) ? C6 C62 . . 1.407(12) ? C61 N61 . . 1.148(14) ? C62 N62 . . 1.111(11) ? C01 C02 . . 1.420(12) ? C01 C05 . . 1.399(13) ? C01 H01 . . .963(8) ? C02 C03 . . 1.412(12) ? C02 H02 . . .965(10) ? C03 C04 . . 1.407(13) ? C03 H03 . . .970(8) ? C04 C05 . . 1.413(11) ? C04 H04 . . .991(8) ? C05 H05 . . .974(9) ? C101 C102 . . 1.68(3) ? C101 H101a . . .93(3) ? C101 H101b . . .95(3) ? C101 H101c . . .95(3) ? C102 C103 . . 1.42(3) ? C102 H102a . . .964(18) ? C102 H102b . . .94(2) ? C103 C104 . . 1.26(2) ? C103 H103a . . .970(17) ? C103 H103b . . .93(2) ? C104 C105 . . 1.40(3) ? C104 H104a . . .962(16) ? C104 H104b . . .94(2) ? C105 C106 . . 1.45(5) ? C105 H105a . . .957(18) ? C105 H105b . . .96(2) ? C106 H106a . . .99(4) ? C106 H106b . . .94(7) ? C106 H106c . . .98(6) ? C201 C2011 . . 1.50(2) ? C201 C202 . . 1.40(2) ? C201 C206 . . 1.40(3) ? C2011 H2011a . . .95(3) ? C2011 H2011b . . .95(4) ? C2011 H2011c . . .95(3) ? C202 C203 . . 1.40(2) ? C202 H202 . . .95(3) ? C203 C204 . . 1.40(3) ? C203 H203 . . .95(3) ? C204 C205 . . 1.40(3) ? C204 H204 . . .95(3) ? C205 C206 . . 1.40(3) ? C205 H205 . . .95(3) ? C206 H206 . . .95(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published P1 Ru P2 . . . 100.86(8) ? P1 Ru C1 . . . 91.7(2) ? P1 Ru C01 . . . 140.4(2) ? P1 Ru C02 . . . 103.8(2) ? P1 Ru C03 . . . 89.6(2) ? P1 Ru C04 . . . 111.3(2) ? P1 Ru C05 . . . 147.5(2) ? P2 Ru C1 . . . 87.8(2) ? P2 Ru C01 . . . 118.7(2) ? P2 Ru C02 . . . 153.9(3) ? P2 Ru C03 . . . 136.4(3) ? P2 Ru C04 . . . 101.8(2) ? P2 Ru C05 . . . 93.3(2) ? C1 Ru C01 . . . 91.7(3) ? C1 Ru C02 . . . 99.7(3) ? C1 Ru C03 . . . 134.6(3) ? C1 Ru C04 . . . 152.5(3) ? C1 Ru C05 . . . 118.2(3) ? C01 Ru C02 . . . 36.9(3) ? C01 Ru C03 . . . 61.0(3) ? C01 Ru C04 . . . 61.0(3) ? C01 Ru C05 . . . 36.4(3) ? C02 Ru C03 . . . 36.7(3) ? C02 Ru C04 . . . 61.2(3) ? C02 Ru C05 . . . 61.1(3) ? C03 Ru C04 . . . 36.4(4) ? C03 Ru C05 . . . 60.7(3) ? C04 Ru C05 . . . 36.5(3) ? Ru P1 C111 . . . 122.9(2) ? Ru P1 C121 . . . 107.0(2) ? Ru P1 C131 . . . 118.4(3) ? C111 P1 C121 . . . 103.5(4) ? C111 P1 C131 . . . 99.7(3) ? C121 P1 C131 . . . 102.8(3) ? P1 C111 C112 . . . 122.4(5) ? P1 C111 C116 . . . 120.6(7) ? C112 C111 C116 . . . 116.9(8) ? C111 C112 C113 . . . 121.2(7) ? C111 C112 H112 . . . 118.9(9) ? C113 C112 H112 . . . 119.8(9) ? C112 C113 C114 . . . 120.3(10) ? C112 C113 H113 . . . 119.6(8) ? C114 C113 H113 . . . 120.1(10) ? C113 C114 C115 . . . 119.0(10) ? C113 C114 H114 . . . 118.4(11) ? C115 C114 H114 . . . 122.5(9) ? C114 C115 C116 . . . 121.3(8) ? C114 C115 H115 . . . 118.6(10) ? C116 C115 H115 . . . 120.1(10) ? C111 C116 C115 . . . 121.1(9) ? C111 C116 H116 . . . 118.3(9) ? C115 C116 H116 . . . 120.5(8) ? P1 C121 C122 . . . 119.6(6) ? P1 C121 C126 . . . 121.3(6) ? C122 C121 C126 . . . 119.0(7) ? C121 C122 C123 . . . 122.1(8) ? C121 C122 H122 . . . 119.8(8) ? C123 C122 H122 . . . 118.0(7) ? C122 C123 C124 . . . 118.6(8) ? C122 C123 H123 . . . 121.9(8) ? C124 C123 H123 . . . 119.5(9) ? C123 C124 C125 . . . 120.8(9) ? C123 C124 H124 . . . 118.2(10) ? C125 C124 H124 . . . 120.8(9) ? C124 C125 C126 . . . 119.9(8) ? C124 C125 H125 . . . 120.7(9) ? C126 C125 H125 . . . 119.2(9) ? C121 C126 C125 . . . 119.6(8) ? C121 C126 H126 . . . 120.4(8) ? C125 C126 H126 . . . 120.0(8) ? P1 C131 C132 . . . 122.0(6) ? P1 C131 C136 . . . 120.0(7) ? C132 C131 C136 . . . 117.9(7) ? C131 C132 C133 . . . 122.0(8) ? C131 C132 H132 . . . 120.2(7) ? C133 C132 H132 . . . 117.8(10) ? C132 C133 C134 . . . 121.2(10) ? C132 C133 H133 . . . 119.3(10) ? C134 C133 H133 . . . 119.4(8) ? C133 C134 C135 . . . 118.5(8) ? C133 C134 H134 . . . 122.8(11) ? C135 C134 H134 . . . 118.7(10) ? C134 C135 C136 . . . 120.6(8) ? C134 C135 H135 . . . 120.8(9) ? C136 C135 H135 . . . 118.6(10) ? C131 C136 C135 . . . 119.8(9) ? C131 C136 H136 . . . 119.6(7) ? C135 C136 H136 . . . 120.6(8) ? Ru P2 C211 . . . 123.4(3) ? Ru P2 C221 . . . 113.7(2) ? Ru P2 C231 . . . 112.0(3) ? C211 P2 C221 . . . 98.0(4) ? C211 P2 C231 . . . 104.3(4) ? C221 P2 C231 . . . 102.8(4) ? P2 C211 C212 . . . 118.2(5) ? P2 C211 C216 . . . 123.8(7) ? C212 C211 C216 . . . 117.7(8) ? C211 C212 C213 . . . 121.3(7) ? C211 C212 H212 . . . 118.1(9) ? C213 C212 H212 . . . 120.6(9) ? C212 C213 C214 . . . 121.0(10) ? C212 C213 H213 . . . 120.2(8) ? C214 C213 H213 . . . 118.8(10) ? C213 C214 C215 . . . 119.3(10) ? C213 C214 H214 . . . 120.1(11) ? C215 C214 H214 . . . 120.6(9) ? C214 C215 C216 . . . 120.8(8) ? C214 C215 H215 . . . 120.1(10) ? C216 C215 H215 . . . 119.1(10) ? C211 C216 C215 . . . 120.0(9) ? C211 C216 H216 . . . 119.7(9) ? C215 C216 H216 . . . 120.3(8) ? P2 C221 C222 . . . 122.7(6) ? P2 C221 C226 . . . 120.0(5) ? C222 C221 C226 . . . 117.1(7) ? C221 C222 C223 . . . 122.5(8) ? C221 C222 H222 . . . 118.6(7) ? C223 C222 H222 . . . 118.9(7) ? C222 C223 C224 . . . 120.4(7) ? C222 C223 H223 . . . 120.1(9) ? C224 C223 H223 . . . 119.5(8) ? C223 C224 C225 . . . 119.5(8) ? C223 C224 H224 . . . 120.5(8) ? C225 C224 H224 . . . 119.9(9) ? C224 C225 C226 . . . 120.4(8) ? C224 C225 H225 . . . 120.3(9) ? C226 C225 H225 . . . 119.3(8) ? C221 C226 C225 . . . 120.1(7) ? C221 C226 H226 . . . 118.6(8) ? C225 C226 H226 . . . 121.4(8) ? P2 C231 C232 . . . 119.0(7) ? P2 C231 C236 . . . 123.6(6) ? C232 C231 C236 . . . 117.0(8) ? C231 C232 C233 . . . 120.8(9) ? C231 C232 H232 . . . 118.1(9) ? C233 C232 H232 . . . 121.2(8) ? C232 C233 C234 . . . 120.0(8) ? C232 C233 H233 . . . 118.6(11) ? C234 C233 H233 . . . 121.3(9) ? C233 C234 C235 . . . 120.3(9) ? C233 C234 H234 . . . 118.9(9) ? C235 C234 H234 . . . 120.7(12) ? C234 C235 C236 . . . 120.2(10) ? C234 C235 H235 . . . 118.4(10) ? C236 C235 H235 . . . 121.3(8) ? C231 C236 C235 . . . 121.6(8) ? C231 C236 H236 . . . 117.7(9) ? C235 C236 H236 . . . 120.6(10) ? Ru C1 C2 . . . 169.4(7) ? C1 C2 C3 . . . 170.5(9) ? C2 C3 C4 . . . 116.9(6) ? C2 C3 C6 . . . 123.8(8) ? C4 C3 C6 . . . 119.2(7) ? C3 C4 C411 . . . 116.4(7) ? C3 C4 C5 . . . 118.4(7) ? C411 C4 C5 . . . 125.0(8) ? C4 C411 C412 . . . 119.3(8) ? C4 C411 C416 . . . 120.7(8) ? C412 C411 C416 . . . 119.9(8) ? C411 C412 C413 . . . 118.2(9) ? C411 C412 H412 . . . 121.9(8) ? C413 C412 H412 . . . 119.9(10) ? C412 C413 C414 . . . 119.1(10) ? C412 C413 H413 . . . 117.6(10) ? C414 C413 H413 . . . 123.2(9) ? C413 C414 C415 . . . 121.8(9) ? C413 C414 H414 . . . 114.3(10) ? C415 C414 H414 . . . 123.9(11) ? C414 C415 C416 . . . 120.5(10) ? C414 C415 H415 . . . 117.9(9) ? C416 C415 H415 . . . 121.5(10) ? C411 C416 C415 . . . 120.4(9) ? C411 C416 H416 . . . 120.7(8) ? C415 C416 H416 . . . 118.9(10) ? C4 C5 C51 . . . 122.1(8) ? C4 C5 C52 . . . 123.0(8) ? C51 C5 C52 . . . 114.9(8) ? C5 C51 N51 . . . 176.6(9) ? C5 C52 N52 . . . 178.1(11) ? C3 C6 C61 . . . 118.0(7) ? C3 C6 C62 . . . 123.3(8) ? C61 C6 C62 . . . 118.6(7) ? C6 C61 N61 . . . 178.9(10) ? C6 C62 N62 . . . 177.3(10) ? Ru C01 C02 . . . 71.8(5) ? Ru C01 C05 . . . 71.8(5) ? Ru C01 H01 . . . 121.2(7) ? C02 C01 C05 . . . 108.2(7) ? C02 C01 H01 . . . 125.4(9) ? C05 C01 H01 . . . 126.4(9) ? Ru C02 C01 . . . 71.3(5) ? Ru C02 C03 . . . 71.3(5) ? Ru C02 H02 . . . 122.2(8) ? C01 C02 C03 . . . 106.9(8) ? C01 C02 H02 . . . 126.6(8) ? C03 C02 H02 . . . 126.5(8) ? Ru C03 C02 . . . 72.0(5) ? Ru C03 C04 . . . 72.8(5) ? Ru C03 H03 . . . 123.3(7) ? C02 C03 C04 . . . 109.2(7) ? C02 C03 H03 . . . 125.8(9) ? C04 C03 H03 . . . 125.0(9) ? Ru C04 C03 . . . 70.8(6) ? Ru C04 C05 . . . 70.8(6) ? Ru C04 H04 . . . 122.6(7) ? C03 C04 C05 . . . 106.9(7) ? C03 C04 H04 . . . 126.5(8) ? C05 C04 H04 . . . 126.6(9) ? Ru C05 C01 . . . 71.8(5) ? Ru C05 C04 . . . 72.6(5) ? Ru C05 H05 . . . 121.3(7) ? C01 C05 C04 . . . 108.8(8) ? C01 C05 H05 . . . 125.8(8) ? C04 C05 H05 . . . 125.4(9) ? C102 C101 H101a . . . 110(3) ? C102 C101 H101b . . . 108(2) ? C102 C101 H101c . . . 108(2) ? H101a C101 H101b . . . 111(3) ? H101a C101 H101c . . . 111(3) ? H101b C101 H101c . . . 109(3) ? C101 C102 C103 . . . 109.6(19) ? C101 C102 H102a . . . 108.5(17) ? C101 C102 H102b . . . 110(2) ? C103 C102 H102a . . . 109(2) ? C103 C102 H102b . . . 111.3(17) ? H102a C102 H102b . . . 109(2) ? C102 C103 C104 . . . 108.0(17) ? C102 C103 H103a . . . 108(2) ? C102 C103 H103b . . . 111.3(15) ? C104 C103 H103a . . . 107.8(15) ? C104 C103 H103b . . . 112(2) ? H103a C103 H103b . . . 109.8(18) ? C103 C104 C105 . . . 111.0(16) ? C103 C104 H104a . . . 108.2(15) ? C103 C104 H104b . . . 112(2) ? C105 C104 H104a . . . 107.6(18) ? C105 C104 H104b . . . 109.2(14) ? H104a C104 H104b . . . 109.0(15) ? C104 C105 C106 . . . 109(2) ? C104 C105 H105a . . . 111.9(17) ? C104 C105 H105b . . . 112.5(16) ? C106 C105 H105a . . . 109(3) ? C106 C105 H105b . . . 107(3) ? H105a C105 H105b . . . 108(2) ? C105 C106 H106a . . . 113(5) ? C105 C106 H106b . . . 114(5) ? C105 C106 H106c . . . 111(5) ? H106a C106 H106b . . . 107(5) ? H106a C106 H106c . . . 104(5) ? H106b C106 H106c . . . 108(5) ? C2011 C201 C202 . . . 119.9(18) ? C2011 C201 C206 . . . 119.9(16) ? C202 C201 C206 . . . 120.2(14) ? C201 C2011 H2011a . . . 110(2) ? C201 C2011 H2011b . . . 109(2) ? C201 C2011 H2011c . . . 109(2) ? H2011a C2011 H2011b . . . 109(3) ? H2011a C2011 H2011c . . . 109(3) ? H2011b C2011 H2011c . . . 109(3) ? C201 C202 C203 . . . 119.9(17) ? C201 C202 H202 . . . 120(2) ? C203 C202 H202 . . . 120(2) ? C202 C203 C204 . . . 120.0(17) ? C202 C203 H203 . . . 120(3) ? C204 C203 H203 . . . 120(2) ? C203 C204 C205 . . . 119.9(16) ? C203 C204 H204 . . . 120(3) ? C205 C204 H204 . . . 120(3) ? C204 C205 C206 . . . 120.0(18) ? C204 C205 H205 . . . 120(3) ? C206 C205 H205 . . . 120(3) ? C201 C206 C205 . . . 120.0(16) ? C201 C206 H206 . . . 120(2) ? C205 C206 H206 . . . 120(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru C111 3.631(8) . . ? Ru C121 3.354(8) . . ? Ru C122 3.668(9) . . ? Ru C131 3.574(7) . . ? Ru C132 3.764(7) . . ? Ru C211 3.640(8) . . ? Ru C212 4.089(9) . . ? Ru C221 3.469(8) . . ? Ru C222 3.627(8) . . ? Ru C231 3.432(8) . . ? Ru C232 3.959(8) . . ? Ru C2 3.148(8) . . ? Ru H122 3.3283(8) . . ? Ru H132 3.1924(7) . . ? Ru H212 3.6840(7) . . ? Ru H222 3.0280(6) . . ? Ru H232 3.7725(6) . . ? Ru H01 2.8615(6) . . ? Ru H02 2.8813(7) . . ? Ru H03 2.8886(7) . . ? Ru H04 2.9204(8) . . ? Ru H05 2.8713(8) . . ? P1 C112 2.814(10) . . ? P1 C116 2.804(9) . . ? P1 C122 2.795(8) . . ? P1 C126 2.833(9) . . ? P1 C132 2.799(9) . . ? P1 C136 2.808(7) . . ? P1 P2 3.549(3) . . ? P1 C211 3.959(8) . . ? P1 C1 3.062(7) . . ? P1 C02 3.583(9) . . ? P1 C03 3.203(10) . . ? P1 C04 3.772(10) . . ? P1 H112 2.916(2) . . ? P1 H116 2.879(2) . . ? P1 H122 2.874(2) . . ? P1 H126 2.939(2) . . ? P1 H132 2.909(2) . . ? P1 H136 2.8933(19) . . ? P1 H232 3.633(2) . . ? P1 H03 3.140(2) . . ? C111 C113 2.420(14) . . ? C111 C114 2.811(13) . . ? C111 C115 2.427(11) . . ? C111 C121 2.887(10) . . ? C111 C131 2.803(12) . . ? C111 H112 2.059(7) . . ? C111 H116 2.056(7) . . ? C112 C114 2.412(12) . . ? C112 C115 2.743(11) . . ? C112 C116 2.369(12) . . ? C112 N52 3.458(10) . . ? C112 H113 2.074(10) . . ? C113 C115 2.354(13) . . ? C113 C116 2.740(15) . . ? C113 H112 2.083(10) . . ? C113 H114 2.024(9) . . ? C114 C116 2.384(16) . . ? C114 H113 2.069(10) . . ? C114 H115 2.009(10) . . ? C115 H114 2.029(11) . . ? C115 H116 2.068(11) . . ? C116 H115 2.062(8) . . ? C121 C123 2.396(11) . . ? C121 C124 2.769(12) . . ? C121 C125 2.419(11) . . ? C121 C131 2.892(10) . . ? C121 H122 2.041(7) . . ? C121 H126 2.062(7) . . ? C122 C124 2.383(13) . . ? C122 C125 2.745(12) . . ? C122 C126 2.370(11) . . ? C122 N52 3.614(13) . . ? C122 H112 2.556(9) . . ? C122 H123 2.057(8) . . ? C123 C125 2.386(13) . . ? C123 C126 2.767(12) . . ? C123 H202 2.39(3) . . ? C123 H122 2.028(9) . . ? C123 H124 2.054(9) . . ? C124 C126 2.388(13) . . ? C124 H202 2.27(3) . . ? C124 H123 2.060(10) . . ? C124 H125 2.021(10) . . ? C125 H124 2.027(10) . . ? C125 H126 2.086(9) . . ? C126 H125 2.071(9) . . ? C131 C133 2.396(13) . . ? C131 C134 2.799(11) . . ? C131 C135 2.418(10) . . ? C131 H126 2.532(7) . . ? C131 H132 2.038(9) . . ? C131 H136 2.061(9) . . ? C132 C134 2.380(11) . . ? C132 C135 2.713(13) . . ? C132 C136 2.336(14) . . ? C132 H133 2.080(9) . . ? C133 C135 2.328(16) . . ? C133 C136 2.730(15) . . ? C133 N51 3.657(14) . '5 445' ? C133 H132 2.064(9) . . ? C133 H134 2.013(9) . . ? C134 C136 2.419(13) . . ? C134 H133 2.022(11) . . ? C134 H135 2.061(11) . . ? C135 N51 3.621(11) . '6 545' ? C135 H134 2.010(11) . . ? C135 H136 2.094(10) . . ? C136 H126 2.524(8) . . ? C136 H135 2.071(7) . . ? P2 C212 2.763(10) . . ? P2 C213 4.048(11) . . ? P2 C216 2.842(8) . . ? P2 C222 2.822(7) . . ? P2 C226 2.821(9) . . ? P2 C232 2.790(9) . . ? P2 C236 2.847(11) . . ? P2 C1 2.955(8) . . ? P2 C2 3.833(8) . . ? P2 C01 3.906(8) . . ? P2 C04 3.543(10) . . ? P2 C05 3.302(9) . . ? P2 H212 2.814(3) . . ? P2 H216 2.9706(19) . . ? P2 H222 2.9175(18) . . ? P2 H226 2.890(2) . . ? P2 H232 2.8488(19) . . ? P2 H236 2.942(2) . . ? P2 H04 3.698(2) . . ? P2 H05 3.252(2) . . ? C211 C213 2.393(14) . . ? C211 C214 2.785(13) . . ? C211 C215 2.415(11) . . ? C211 C221 2.762(11) . . ? C211 C231 2.885(13) . . ? C211 H212 2.039(8) . . ? C211 H216 2.067(7) . . ? C212 C214 2.378(12) . . ? C212 C215 2.730(11) . . ? C212 C216 2.369(12) . . ? C212 H213 2.060(10) . . ? C213 C215 2.345(13) . . ? C213 C216 2.735(14) . . ? C213 H212 2.045(9) . . ? C213 H214 2.036(9) . . ? C214 C216 2.390(16) . . ? C214 H213 2.053(10) . . ? C214 H215 2.021(11) . . ? C215 H214 2.021(12) . . ? C215 H216 2.087(11) . . ? C216 H215 2.061(8) . . ? C221 C223 2.411(10) . . ? C221 C224 2.804(11) . . ? C221 C225 2.435(12) . . ? C221 C231 2.861(10) . . ? C221 H222 2.041(7) . . ? C221 H226 2.058(7) . . ? C221 H236 2.611(9) . . ? C222 C224 2.378(12) . . ? C222 C225 2.739(12) . . ? C222 C226 2.376(11) . . ? C222 H223 2.051(7) . . ? C223 C225 2.368(12) . . ? C223 C226 2.758(11) . . ? C223 H222 2.050(9) . . ? C223 H224 2.032(9) . . ? C224 C226 2.410(11) . . ? C224 N62 3.586(13) . '3 676' ? C224 H223 2.029(9) . . ? C224 H225 2.049(9) . . ? C225 H224 2.043(9) . . ? C225 H226 2.071(9) . . ? C225 H106c 2.620(10) . . ? C226 H225 2.055(8) . . ? C231 C233 2.417(11) . . ? C231 C234 2.775(13) . . ? C231 C235 2.398(15) . . ? C231 H216 2.626(9) . . ? C231 H232 2.061(7) . . ? C231 H236 2.053(8) . . ? C232 C234 2.370(16) . . ? C232 C235 2.740(15) . . ? C232 C236 2.381(13) . . ? C232 H216 2.541(10) . . ? C232 H233 2.047(8) . . ? C233 C235 2.367(14) . . ? C233 C236 2.739(12) . . ? C233 H232 2.074(11) . . ? C233 H234 2.027(11) . . ? C234 C236 2.364(12) . . ? C234 N52 3.605(13) . '5 455' ? C234 H233 2.052(11) . . ? C234 H235 2.025(11) . . ? C235 N61 3.442(15) . '7 566' ? C235 H234 2.060(9) . . ? C235 H236 2.047(9) . . ? C236 H235 2.036(10) . . ? C1 C3 2.606(11) . . ? C1 H122 2.600(8) . . ? C1 H212 2.616(8) . . ? C2 C4 2.486(12) . . ? C2 N52 3.649(13) . . ? C2 C6 2.459(9) . . ? C2 C61 2.830(10) . . ? C2 N61 3.548(11) . . ? C2 H212 2.656(7) . . ? C3 C411 2.531(11) . . ? C3 C412 2.901(11) . . ? C3 C5 2.465(13) . . ? C3 C52 2.886(13) . . ? C3 N52 3.624(12) . . ? C3 C61 2.397(12) . . ? C3 N61 3.438(12) . . ? C3 C62 2.458(10) . . ? C3 N62 3.493(10) . . ? C3 H412 2.609(8) . . ? C4 C412 2.455(12) . . ? C4 C416 2.481(12) . . ? C4 C51 2.454(13) . . ? C4 N51 3.531(12) . . ? C4 C52 2.466(12) . . ? C4 N52 3.511(11) . . ? C4 C6 2.502(11) . . ? C4 C62 2.902(10) . . ? C4 N62 3.629(10) . . ? C4 H412 2.648(9) . . ? C4 H416 2.671(9) . . ? C411 C413 2.409(13) . . ? C411 C414 2.752(12) . . ? C411 C415 2.402(12) . . ? C411 C5 2.500(11) . . ? C411 C51 2.968(12) . . ? C411 N62 3.565(10) . . ? C411 H412 2.062(9) . . ? C411 H416 2.071(9) . . ? C412 C414 2.423(13) . . ? C412 C415 2.777(14) . . ? C412 C416 2.400(15) . . ? C412 H413 2.084(9) . . ? C413 C415 2.363(16) . . ? C413 C416 2.749(15) . . ? C413 H412 2.084(10) . . ? C413 H414 2.009(10) . . ? C414 C416 2.342(13) . . ? C414 H413 2.100(11) . . ? C414 H415 1.967(11) . . ? C415 C2011 2.95(2) . '1 565' ? C415 H2011c 2.16(2) . '1 565' ? C415 H414 2.049(10) . . ? C415 H416 2.042(10) . . ? C416 C51 2.956(12) . . ? C416 N51 3.422(12) . . ? C416 H2011c 2.55(2) . '1 565' ? C416 H415 2.055(9) . . ? C5 N51 2.601(13) . . ? C5 N52 2.571(11) . . ? C51 C52 2.444(13) . . ? C51 N52 3.427(12) . . ? C51 H416 2.522(8) . . ? N51 C52 3.449(13) . . ? N51 N52 4.308(12) . . ? N51 C2011 3.20(2) . '1 565' ? N51 H2011a 2.350(19) . '1 565' ? N51 H133 3.051(9) . 5 ? N51 H134 3.177(10) . 5 ? N51 H134 3.337(8) . 6 ? N51 H135 2.819(7) . 6 ? N51 H213 3.233(10) . . ? N51 H416 2.899(7) . . ? N51 H101b 3.134(10) . '5 545' ? N52 N61 3.645(11) . '3 666' ? N52 H112 2.661(7) . . ? N52 H113 3.356(7) . . ? N52 H122 3.022(9) . . ? N52 H234 2.886(8) . '5 545' ? N52 H103b 3.355(9) . '5 545' ? C6 N61 3.417(12) . '3 666' ? C6 N61 2.558(13) . . ? C6 N62 2.517(11) . . ? C61 N61 3.450(14) . '3 666' ? C61 C62 2.422(14) . . ? C61 N62 3.406(13) . . ? N61 N61 3.892(14) . '3 666' ? N61 C62 3.456(14) . . ? N61 N62 4.334(14) . . ? N61 N62 4.341(12) . '3 666' ? N61 H235 2.544(10) . '7 566' ? N61 H01 2.886(9) . . ? N62 H224 2.905(9) . '3 676' ? N62 H225 3.232(8) . '3 676' ? N62 H413 3.025(9) . '3 676' ? N62 H02 2.851(8) . '3 666' ? N62 H105b 2.971(10) . '5 545' ? C01 C03 2.275(11) . . ? C01 C04 2.287(11) . . ? C01 H02 2.140(9) . . ? C01 H05 2.122(9) . . ? C02 C04 2.298(13) . . ? C02 C05 2.283(13) . . ? C02 H01 2.128(8) . . ? C02 H03 2.130(8) . . ? C03 C05 2.266(12) . . ? C03 H02 2.133(9) . . ? C03 H04 2.150(9) . . ? C03 H106b 2.490(9) . '1 545' ? C04 H132 2.643(7) . . ? C04 H03 2.119(10) . . ? C04 H05 2.131(9) . . ? C05 H01 2.118(9) . . ? C05 H04 2.155(8) . . ? C101 C103 2.54(3) . . ? C101 H102a 2.19(3) . . ? C101 H102b 2.19(3) . . ? C101 H103b 2.45(3) . . ? C102 C104 2.17(3) . . ? C102 H101a 2.180(19) . . ? C102 H101b 2.180(18) . . ? C102 H101c 2.172(18) . . ? C102 H103a 1.95(2) . . ? C102 H103b 1.96(2) . . ? C102 H104a 2.42(2) . . ? C102 H104b 2.29(2) . . ? C103 C105 2.20(3) . . ? C103 H102a 1.959(18) . . ? C103 H102b 1.97(2) . . ? C103 H104a 1.810(17) . . ? C103 H104b 1.833(17) . . ? C103 H105a 2.231(18) . . ? C104 C106 2.32(3) . . ? C104 H102a 2.165(18) . . ? C104 H103a 1.811(15) . . ? C104 H103b 1.820(15) . . ? C104 H105a 1.971(18) . . ? C104 H105b 1.98(2) . . ? C104 H106b 2.575(15) . . ? C104 H106c 2.543(15) . . ? C105 H103a 2.32(2) . . ? C105 H103b 2.446(17) . . ? C105 H104a 1.925(18) . . ? C105 H104b 1.93(2) . . ? C105 H106a 2.047(16) . . ? C105 H106b 2.027(17) . . ? C105 H106c 2.023(18) . . ? C106 H104b 2.24(3) . . ? C106 H105a 1.98(6) . . ? C106 H105b 1.96(5) . . ? C201 C203 2.42(2) . . ? C201 C204 2.80(2) . . ? C201 C205 2.42(2) . . ? C201 H2011a 2.03(2) . . ? C201 H2011b 2.03(3) . . ? C201 H2011c 2.03(2) . . ? C201 H202 2.05(3) . . ? C201 H206 2.04(3) . . ? C2011 C202 2.51(3) . . ? C2011 C206 2.51(3) . . ? C2011 H202 2.67(3) . . ? C2011 H206 2.66(4) . . ? C202 C204 2.43(3) . . ? C202 C205 2.80(3) . . ? C202 C206 2.42(3) . . ? C202 H2011b 2.59(3) . . ? C202 H203 2.05(3) . . ? C203 C205 2.42(3) . . ? C203 C206 2.80(2) . . ? C203 H202 2.05(3) . . ? C203 H204 2.05(3) . . ? C204 C206 2.43(2) . . ? C204 H203 2.05(4) . . ? C204 H205 2.05(4) . . ? C205 H204 2.05(3) . . ? C205 H206 2.05(3) . . ? C206 H2011a 2.59(3) . . ? C206 H205 2.05(3) . . ? H2011a H2011b 1.55(5) . . ? H2011a H2011c 1.55(3) . . ? H2011b H2011c 1.55(4) . . ? H2011b H213 2.26(3) . '1 545' ? H2011c H415 2.11(2) . '1 545' ? H202 H203 2.35(3) . . ? H202 H124 2.36(2) . . ? H203 H204 2.35(4) . . ? H204 H205 2.35(4) . . ? H205 H206 2.35(3) . . ? H205 H233 2.36(2) . '6 545' ? H206 H206 2.22(4) . '2 655' ? H112 H113 2.38337(18) . . ? H112 H122 2.2928(2) . . ? H113 H114 2.33852(14) . . ? H114 H115 2.3314(2) . . ? H115 H116 2.37865(18) . . ? H122 H123 2.34679(18) . . ? H123 H124 2.34236(17) . . ? H124 H125 2.3443(2) . . ? H125 H126 2.37953(18) . . ? H132 H133 2.3563(2) . . ? H132 H04 2.2428(2) . . ? H133 H134 2.3408(2) . . ? H134 H135 2.33458(18) . . ? H135 H136 2.3849(2) . . ? H136 H214 2.3964(2) . '6 545' ? H212 H213 2.36805(17) . . ? H213 H214 2.34101(14) . . ? H214 H215 2.3301(2) . . ? H215 H216 2.37737(18) . . ? H222 H223 2.34733(15) . . ? H223 H224 2.3344(2) . . ? H224 H225 2.35252(17) . . ? H225 H226 2.37461(15) . . ? H225 H106c 2.1618(2) . . ? H232 H233 2.3669(2) . . ? H233 H234 2.34797(17) . . ? H234 H235 2.34026(15) . . ? H235 H236 2.3651(2) . . ? H412 H413 2.3702(2) . . ? H413 H414 2.33861(15) . . ? H414 H415 2.32715(14) . . ? H415 H416 2.3582(2) . . ? H03 H106b 1.99394(14) . '1 545' ? H101a H101b 1.55145(12) . . ? H101a H101c 1.55132(11) . . ? H101b H101c 1.55143(12) . . ? H101b H103b 2.3761(2) . . ? H102a H102b 1.55125(12) . . ? H102a H104a 2.1464(2) . . ? H102a H104b 2.0942(2) . . ? H102b H103a 2.0769(2) . . ? H103a H103b 1.55125(15) . . ? H103a H104b 2.1546(2) . . ? H103a H105a 2.1367(2) . . ? H103b H104a 2.05546(19) . . ? H103b H105a 2.2549(2) . . ? H104a H104b 1.55121(16) . . ? H104a H105b 2.0671(2) . . ? H104b H106b 2.2394(2) . . ? H104b H106c 2.29380(16) . . ? H105a H105b 1.55134(14) . . ? H105a H106a 2.29795(15) . . ? H105a H106c 2.3134(2) . . ? H105b H106a 2.31471(18) . . ? H105b H106b 2.2966(2) . . ? H106a H106b 1.55125(11) . . ? H106a H106c 1.55121(14) . . ? H106b H106c 1.55142(14) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 4672 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 30 _reflns_limit_k_min 0 _reflns_limit_k_max 14 _reflns_limit_l_min -43 _reflns_limit_l_max 40 _reflns_number_observed ? _reflns_d_resolution_high .842 _reflns_d_resolution_low 17.307 _diffrn_reflns_av_sigmaI/netI .12 _diffrn_reflns_theta_min 1.17 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 9 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .108 _refine_ls_wR_factor_all .1 _refine_ls_goodness_of_fit_all 2.13 _refine_ls_shift/su_mean .002 data_br614 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C51 H40 P2 Ru1' _chemical_formula_moiety ? _chemical_formula_weight 815.9 _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 14.825(3) _cell_length_b 14.561(3) _cell_length_c 18.613(4) _cell_angle_alpha 90.00000 _cell_angle_beta 100.446(3) _cell_angle_gamma 90.00000 _cell_volume 3951.3(14) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.371 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 5774 _cell_measurement_theta_min 2 _cell_measurement_theta_max 29 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .51 _exptl_crystal_description plate _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_colour ? #<< use NfA code _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 .752 _exptl_absorpt_correction_T_max .894 _diffrn_reflns_number 46126 _reflns_number_total 10005 _reflns_Friedel_coverage ? _reflns_number_gt 5644 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.19 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .027 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .044 _refine_ls_wR_factor_ref .043 _refine_ls_goodness_of_fit_ref 1.152 _refine_ls_number_reflns 5644 _refine_ls_number_parameters 487 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .03 _refine_diff_density_min -.32 _refine_diff_density_max .987 _refine_ls_extinction_method none _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal 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 ? 0 204 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 160 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 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 .71335(2) .22547(2) .192682(15) .03922(16) Uani ? ? 1.00000 ? ? C1 .7326(2) .3461(2) .14703(19) .042(2) Uani ? ? 1.00000 ? ? C2 .7434(3) .4202(3) .1209(2) .049(2) Uani ? ? 1.00000 ? ? C3 .7521(3) .5119(3) .1027(2) .053(2) Uani ? ? 1.00000 ? ? C4 .7589(3) .5925(3) .0913(2) .057(2) Uani ? ? 1.00000 ? ? C41 .7682(3) .6883(3) .0819(2) .052(2) Uani ? ? 1.00000 ? ? C42 .8438(3) .7251(3) .0575(2) .057(2) Uani ? ? 1.00000 ? ? C43 .8534(3) .8188(3) .0509(2) .074(3) Uani ? ? 1.00000 ? ? C44 .7881(4) .8762(3) .0673(3) .084(3) Uani ? ? 1.00000 ? ? C45 .7128(4) .8433(3) .0906(3) .092(4) Uani ? ? 1.00000 ? ? C46 .7025(3) .7493(3) .0979(3) .075(3) Uani ? ? 1.00000 ? ? P1 .85537(7) .24462(6) .26430(5) .0403(5) Uani ? ? 1.00000 ? ? C111 .9506(2) .2533(2) .2138(2) .042(2) Uani ? ? 1.00000 ? ? C112 .9362(3) .2509(2) .1383(2) .049(2) Uani ? ? 1.00000 ? ? C113 1.0088(3) .2544(3) .1010(2) .057(2) Uani ? ? 1.00000 ? ? C114 1.0971(3) .2598(3) .1390(3) .062(3) Uani ? ? 1.00000 ? ? C115 1.1128(3) .2655(3) .2137(3) .064(3) Uani ? ? 1.00000 ? ? C116 1.0403(3) .2637(3) .2506(2) .056(2) Uani ? ? 1.00000 ? ? C121 .8824(2) .3435(2) .32571(19) .044(2) Uani ? ? 1.00000 ? ? C122 .9105(3) .4249(3) .2983(2) .061(3) Uani ? ? 1.00000 ? ? C123 .9301(3) .5010(3) .3424(2) .071(3) Uani ? ? 1.00000 ? ? C124 .9199(3) .4983(3) .4135(2) .070(3) Uani ? ? 1.00000 ? ? C125 .8913(3) .4188(3) .4415(2) .066(3) Uani ? ? 1.00000 ? ? C126 .8735(3) .3416(3) .3986(2) .056(2) Uani ? ? 1.00000 ? ? C131 .8879(2) .1451(2) .32449(19) .044(2) Uani ? ? 1.00000 ? ? C132 .9665(3) .0924(3) .3271(2) .058(2) Uani ? ? 1.00000 ? ? C133 .9821(3) .0175(3) .3740(3) .072(3) Uani ? ? 1.00000 ? ? C134 .9232(3) -.0042(3) .4193(2) .066(3) Uani ? ? 1.00000 ? ? C135 .8460(3) .0473(3) .4178(2) .067(3) Uani ? ? 1.00000 ? ? C136 .8277(3) .1193(3) .3696(2) .060(2) Uani ? ? 1.00000 ? ? P2 .61599(6) .29849(6) .26010(5) .0400(5) Uani ? ? 1.00000 ? ? C211 .5045(2) .3273(2) .2030(2) .043(2) Uani ? ? 1.00000 ? ? C212 .4966(2) .3333(3) .1274(2) .051(2) Uani ? ? 1.00000 ? ? C213 .4125(3) .3528(3) .0839(2) .065(3) Uani ? ? 1.00000 ? ? C214 .3364(3) .3678(3) .1139(3) .068(3) Uani ? ? 1.00000 ? ? C215 .3437(3) .3650(3) .1889(3) .068(3) Uani ? ? 1.00000 ? ? C216 .4274(3) .3450(3) .2332(2) .057(2) Uani ? ? 1.00000 ? ? C221 .6377(2) .4079(2) .3107(2) .045(2) Uani ? ? 1.00000 ? ? C222 .5985(3) .4286(3) .3711(2) .063(3) Uani ? ? 1.00000 ? ? C223 .6103(3) .5135(3) .4047(3) .076(3) Uani ? ? 1.00000 ? ? C224 .6601(3) .5805(3) .3781(3) .077(3) Uani ? ? 1.00000 ? ? C225 .6975(3) .5621(3) .3178(3) .076(3) Uani ? ? 1.00000 ? ? C226 .6872(3) .4761(3) .2847(2) .061(3) Uani ? ? 1.00000 ? ? C231 .5822(3) .2217(3) .32851(19) .046(2) Uani ? ? 1.00000 ? ? C232 .6328(3) .2198(3) .3992(2) .060(2) Uani ? ? 1.00000 ? ? C233 .6158(4) .1555(4) .4502(2) .086(4) Uani ? ? 1.00000 ? ? C234 .5472(5) .0917(4) .4302(3) .100(4) Uani ? ? 1.00000 ? ? C235 .4959(4) .0923(3) .3603(3) .089(4) Uani ? ? 1.00000 ? ? C236 .5126(3) .1578(3) .3101(2) .062(3) Uani ? ? 1.00000 ? ? C01 .6793(6) .0773(3) .2008(3) .091(4) Uani ? ? 1.00000 ? ? C02 .7546(4) .0865(4) .1649(4) .094(4) Uani ? ? 1.00000 ? ? C03 .7244(4) .1327(3) .0998(3) .077(3) Uani ? ? 1.00000 ? ? C04 .6334(4) .1514(3) .0958(3) .075(3) Uani ? ? 1.00000 ? ? C05 .6070(3) .1175(4) .1573(3) .079(3) Uani ? ? 1.00000 ? ? H42 .89041 .68402 .04526 .07500 Uiso ? ? 1.00000 ? ? H43 .90686 .84329 .03375 .09600 Uiso ? ? 1.00000 ? ? H44 .79468 .94204 .06253 .10400 Uiso ? ? 1.00000 ? ? H45 .66605 .88508 .10290 .11400 Uiso ? ? 1.00000 ? ? H46 .64928 .72537 .11519 .09600 Uiso ? ? 1.00000 ? ? H112 .87422 .24726 .11100 .06500 Uiso ? ? 1.00000 ? ? H113 .99794 .25146 .04818 .07400 Uiso ? ? 1.00000 ? ? H114 1.14829 .26019 .11290 .08000 Uiso ? ? 1.00000 ? ? H115 1.17505 .26988 .23989 .08300 Uiso ? ? 1.00000 ? ? H116 1.05253 .26953 .30405 .07100 Uiso ? ? 1.00000 ? ? H122 .91860 .42716 .24730 .07600 Uiso ? ? 1.00000 ? ? H123 .94957 .55787 .32273 .09000 Uiso ? ? 1.00000 ? ? H124 .93154 .55183 .44446 .08800 Uiso ? ? 1.00000 ? ? H125 .88320 .41629 .49202 .08400 Uiso ? ? 1.00000 ? ? H126 .85527 .28412 .42003 .07200 Uiso ? ? 1.00000 ? ? H132 1.01025 .10849 .29626 .07500 Uiso ? ? 1.00000 ? ? H133 1.03748 -.01974 .37455 .09300 Uiso ? ? 1.00000 ? ? H134 .93508 -.05594 .45328 .08500 Uiso ? ? 1.00000 ? ? H135 .80303 .03220 .44987 .08300 Uiso ? ? 1.00000 ? ? H136 .77108 .15412 .36817 .07800 Uiso ? ? 1.00000 ? ? H212 .55027 .32422 .10499 .06900 Uiso ? ? 1.00000 ? ? H213 .40731 .35509 .03081 .08300 Uiso ? ? 1.00000 ? ? H214 .27815 .38146 .08256 .08600 Uiso ? ? 1.00000 ? ? H215 .28898 .37550 .21005 .08600 Uiso ? ? 1.00000 ? ? H216 .43247 .34330 .28640 .07400 Uiso ? ? 1.00000 ? ? H222 .56243 .38116 .39092 .08200 Uiso ? ? 1.00000 ? ? H223 .58415 .52531 .44837 .09900 Uiso ? ? 1.00000 ? ? H224 .66738 .64070 .40149 .09700 Uiso ? ? 1.00000 ? ? H225 .73284 .61021 .29792 .09800 Uiso ? ? 1.00000 ? ? H226 .71629 .46405 .24266 .07900 Uiso ? ? 1.00000 ? ? H232 .68091 .26596 .41317 .08000 Uiso ? ? 1.00000 ? ? H233 .65184 .15592 .49935 .10800 Uiso ? ? 1.00000 ? ? H234 .53704 .04696 .46482 .12600 Uiso ? ? 1.00000 ? ? H235 .44658 .04740 .34692 .11300 Uiso ? ? 1.00000 ? ? H236 .47442 .15904 .26102 .08200 Uiso ? ? 1.00000 ? ? H01 .67780 .04793 .24700 .11900 Uiso ? ? 1.00000 ? ? H02 .81688 .06537 .18285 .12000 Uiso ? ? 1.00000 ? ? H03 .76223 .14885 .06335 .09800 Uiso ? ? 1.00000 ? ? H04 .59500 .18394 .05483 .09400 Uiso ? ? 1.00000 ? ? H05 .54382 .12319 .16666 .10200 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 .04300(18) .03455(16) .04034(17) -.00433(14) .00813(12) -.00364(15) C1 .038(2) .040(2) .044(2) .0029(17) .0005(17) -.0090(18) C2 .050(3) .052(3) .046(2) -.002(2) .0112(19) .000(2) C3 .052(3) .061(3) .045(2) -.005(2) .0087(19) .005(2) C4 .072(3) .047(3) .050(2) -.006(2) .010(2) .004(2) C41 .072(3) .045(2) .040(2) -.003(2) .009(2) .0036(18) C42 .074(3) .050(2) .049(2) -.004(2) .013(2) .002(2) C43 .096(4) .061(3) .068(3) -.013(3) .025(3) .011(3) C44 .138(5) .038(3) .080(4) -.006(3) .033(4) -.001(2) C45 .119(5) .061(3) .107(4) .021(3) .046(4) -.003(3) C46 .087(4) .061(3) .084(3) -.002(3) .033(3) .003(2) P1 .0425(6) .0410(6) .0380(5) -.0004(4) .0089(4) .0009(4) C111 .041(2) .038(2) .046(2) -.0011(15) .0103(17) -.0028(16) C112 .048(2) .047(2) .053(2) -.0063(17) .013(2) -.0043(17) C113 .066(3) .055(3) .055(2) -.007(2) .025(2) -.0053(19) C114 .056(3) .061(3) .076(3) -.003(2) .033(2) .004(2) C115 .046(3) .072(3) .076(3) -.004(2) .014(2) .003(2) C116 .052(3) .066(3) .049(2) -.004(2) .009(2) -.001(2) C121 .043(2) .048(2) .039(2) -.0007(17) .0056(17) -.0033(17) C122 .087(3) .049(3) .048(2) -.006(2) .012(2) -.000(2) C123 .108(4) .041(2) .065(3) -.010(2) .014(3) -.010(2) C124 .083(3) .057(3) .066(3) .002(2) .006(3) -.025(2) C125 .074(3) .080(3) .046(2) -.006(3) .017(2) -.019(2) C126 .053(3) .062(3) .054(3) -.006(2) .013(2) -.007(2) C131 .045(2) .041(2) .044(2) .0001(18) .0068(18) .0013(17) C132 .062(3) .052(3) .064(3) .006(2) .017(2) .009(2) C133 .075(3) .058(3) .082(3) .022(2) .010(3) .012(3) C134 .083(4) .053(3) .058(3) -.005(2) .001(3) .015(2) C135 .077(3) .059(3) .068(3) -.007(2) .024(3) .015(2) C136 .062(3) .051(2) .070(3) .004(2) .020(2) .019(2) P2 .0421(6) .0404(5) .0376(5) -.0022(4) .0074(4) .0005(4) C211 .042(2) .037(2) .048(2) -.0010(16) .0070(18) .0004(17) C212 .045(2) .054(2) .053(2) -.0003(19) .005(2) .010(2) C213 .060(3) .071(3) .060(3) -.001(2) -.003(2) .012(2) C214 .048(3) .060(3) .089(4) .001(2) -.007(3) .004(3) C215 .046(3) .065(3) .094(4) .007(2) .015(3) -.010(3) C216 .047(3) .064(3) .060(3) .001(2) .010(2) -.004(2) C221 .043(2) .047(2) .042(2) .0054(18) .0027(18) -.0031(18) C222 .067(3) .062(3) .060(3) .005(2) .013(2) -.011(2) C223 .080(4) .073(3) .074(3) .017(3) .010(3) -.028(3) C224 .075(4) .055(3) .096(4) .005(3) .003(3) -.030(3) C225 .091(4) .047(3) .090(4) -.008(2) .017(3) -.010(3) C226 .073(3) .050(3) .062(3) -.006(2) .018(2) -.009(2) C231 .055(2) .043(2) .044(2) .007(2) .0203(18) .0046(19) C232 .067(3) .070(3) .046(2) .016(2) .019(2) .008(2) C233 .120(5) .091(4) .055(3) .045(3) .042(3) .025(3) C234 .159(6) .068(4) .096(4) .026(4) .085(5) .029(3) C235 .125(5) .054(3) .106(4) -.010(3) .070(4) .004(3) C236 .081(3) .053(3) .059(3) -.006(2) .032(2) .001(2) C01 .169(6) .038(3) .064(3) -.029(3) .015(4) -.002(2) C02 .077(4) .052(3) .135(5) .023(3) -.024(4) -.056(3) C03 .080(4) .071(3) .089(4) -.030(3) .041(3) -.046(3) C04 .092(4) .067(3) .058(3) -.009(3) -.008(3) -.021(2) C05 .070(4) .070(3) .104(4) -.037(3) .032(3) -.044(3) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru C1 . . 1.994(4) ? Ru P1 . . 2.2956(10) ? Ru P2 . . 2.3334(11) ? Ru C01 . . 2.227(5) ? Ru C02 . . 2.202(6) ? Ru C03 . . 2.223(6) ? Ru C04 . . 2.246(5) ? Ru C05 . . 2.239(5) ? C1 C2 . . 1.206(5) ? C2 C3 . . 1.389(6) ? C3 C4 . . 1.200(6) ? C4 C41 . . 1.416(6) ? C41 C42 . . 1.390(6) ? C41 C46 . . 1.390(6) ? C42 C43 . . 1.380(6) ? C42 H42 . . .971(4) ? C43 C44 . . 1.355(8) ? C43 H43 . . .974(5) ? C44 C45 . . 1.356(9) ? C44 H44 . . .969(4) ? C45 C46 . . 1.387(7) ? C45 H45 . . .979(6) ? C46 H46 . . .970(5) ? P1 C111 . . 1.836(4) ? P1 C121 . . 1.837(4) ? P1 C131 . . 1.842(3) ? C111 C112 . . 1.384(5) ? C111 C116 . . 1.390(5) ? C112 C113 . . 1.383(6) ? C112 H112 . . .967(4) ? C113 C114 . . 1.373(6) ? C113 H113 . . .969(4) ? C114 C115 . . 1.372(7) ? C114 H114 . . .971(5) ? C115 C116 . . 1.376(6) ? C115 H115 . . .964(4) ? C116 H116 . . .982(4) ? C121 C122 . . 1.383(5) ? C121 C126 . . 1.387(5) ? C122 C123 . . 1.379(6) ? C122 H122 . . .979(4) ? C123 C124 . . 1.360(7) ? C123 H123 . . .970(4) ? C124 C125 . . 1.367(7) ? C124 H124 . . .966(4) ? C125 C126 . . 1.376(6) ? C125 H125 . . .971(4) ? C126 H126 . . .986(4) ? C131 C132 . . 1.389(5) ? C131 C136 . . 1.384(6) ? C132 C133 . . 1.390(6) ? C132 H132 . . .970(4) ? C133 C134 . . 1.356(7) ? C133 H133 . . .982(5) ? C134 C135 . . 1.365(7) ? C134 H134 . . .979(4) ? C135 C136 . . 1.375(6) ? C135 H135 . . .973(5) ? C136 H136 . . .977(4) ? P2 C211 . . 1.844(3) ? P2 C221 . . 1.849(4) ? P2 C231 . . 1.831(4) ? C211 C212 . . 1.394(5) ? C211 C216 . . 1.386(6) ? C212 C213 . . 1.387(5) ? C212 H212 . . .972(4) ? C213 C214 . . 1.363(7) ? C213 H213 . . .978(4) ? C214 C215 . . 1.381(7) ? C214 H214 . . .971(4) ? C215 C216 . . 1.391(5) ? C215 H215 . . .976(5) ? C216 H216 . . .979(4) ? C221 C222 . . 1.388(6) ? C221 C226 . . 1.375(6) ? C222 C223 . . 1.381(6) ? C222 H222 . . .986(4) ? C223 C224 . . 1.369(7) ? C223 H223 . . .977(5) ? C224 C225 . . 1.364(8) ? C224 H224 . . .977(5) ? C225 C226 . . 1.392(6) ? C225 H225 . . .986(5) ? C226 H226 . . .976(4) ? C231 C232 . . 1.392(5) ? C231 C236 . . 1.386(6) ? C232 C233 . . 1.388(7) ? C232 H232 . . .981(4) ? C233 C234 . . 1.377(8) ? C233 H233 . . .972(4) ? C234 C235 . . 1.383(8) ? C234 H234 . . .947(6) ? C235 C236 . . 1.389(7) ? C235 H235 . . .979(5) ? C236 H236 . . .983(4) ? C01 C02 . . 1.407(11) ? C01 C05 . . 1.354(8) ? C01 H01 . . .964(5) ? C02 C03 . . 1.387(9) ? C02 H02 . . .974(5) ? C03 C04 . . 1.364(8) ? C03 H03 . . .984(6) ? C04 C05 . . 1.367(8) ? C04 H04 . . .987(5) ? C05 H05 . . .987(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 C1 Ru P1 . . . 87.34(10) ? C1 Ru P2 . . . 88.73(11) ? C1 Ru C01 . . . 159.05(16) ? C1 Ru C02 . . . 130.0(2) ? C1 Ru C03 . . . 99.63(17) ? C1 Ru C04 . . . 100.17(15) ? C1 Ru C05 . . . 129.82(17) ? P1 Ru P2 . . . 102.95(4) ? P1 Ru C01 . . . 105.87(19) ? P1 Ru C02 . . . 89.07(15) ? P1 Ru C03 . . . 109.66(15) ? P1 Ru C04 . . . 145.03(15) ? P1 Ru C05 . . . 141.15(13) ? P2 Ru C01 . . . 103.6(2) ? P2 Ru C02 . . . 140.35(18) ? P2 Ru C03 . . . 146.60(15) ? P2 Ru C04 . . . 111.27(15) ? P2 Ru C05 . . . 90.39(16) ? C01 Ru C02 . . . 37.0(3) ? C01 Ru C03 . . . 60.9(2) ? C01 Ru C04 . . . 59.73(18) ? C01 Ru C05 . . . 35.3(2) ? C02 Ru C03 . . . 36.5(2) ? C02 Ru C04 . . . 59.9(2) ? C02 Ru C05 . . . 59.8(2) ? C03 Ru C04 . . . 35.5(2) ? C03 Ru C05 . . . 59.5(2) ? C04 Ru C05 . . . 35.5(2) ? Ru C1 C2 . . . 178.3(3) ? C1 C2 C3 . . . 169.5(4) ? C2 C3 C4 . . . 175.9(4) ? C3 C4 C41 . . . 177.0(4) ? C4 C41 C42 . . . 121.4(4) ? C4 C41 C46 . . . 121.0(4) ? C42 C41 C46 . . . 117.5(4) ? C41 C42 C43 . . . 120.7(4) ? C41 C42 H42 . . . 119.3(4) ? C43 C42 H42 . . . 119.9(4) ? C42 C43 C44 . . . 120.1(5) ? C42 C43 H43 . . . 119.6(5) ? C44 C43 H43 . . . 120.3(5) ? C43 C44 C45 . . . 121.1(4) ? C43 C44 H44 . . . 120.1(6) ? C45 C44 H44 . . . 118.8(6) ? C44 C45 C46 . . . 119.4(5) ? C44 C45 H45 . . . 120.9(5) ? C46 C45 H45 . . . 119.7(6) ? C41 C46 C45 . . . 121.1(5) ? C41 C46 H46 . . . 119.1(4) ? C45 C46 H46 . . . 119.9(5) ? Ru P1 C111 . . . 114.87(11) ? Ru P1 C121 . . . 122.02(11) ? Ru P1 C131 . . . 111.64(11) ? C111 P1 C121 . . . 99.38(16) ? C111 P1 C131 . . . 103.00(16) ? C121 P1 C131 . . . 103.59(16) ? P1 C111 C112 . . . 121.8(3) ? P1 C111 C116 . . . 120.8(3) ? C112 C111 C116 . . . 117.4(4) ? C111 C112 C113 . . . 121.2(3) ? C111 C112 H112 . . . 119.4(4) ? C113 C112 H112 . . . 119.4(4) ? C112 C113 C114 . . . 120.1(4) ? C112 C113 H113 . . . 120.4(4) ? C114 C113 H113 . . . 119.5(5) ? C113 C114 C115 . . . 119.7(4) ? C113 C114 H114 . . . 120.1(4) ? C115 C114 H114 . . . 120.2(4) ? C114 C115 C116 . . . 120.1(4) ? C114 C115 H115 . . . 119.1(5) ? C116 C115 H115 . . . 120.8(4) ? C111 C116 C115 . . . 121.4(4) ? C111 C116 H116 . . . 119.5(4) ? C115 C116 H116 . . . 119.1(4) ? P1 C121 C122 . . . 119.2(3) ? P1 C121 C126 . . . 123.0(3) ? C122 C121 C126 . . . 117.8(3) ? C121 C122 C123 . . . 120.9(4) ? C121 C122 H122 . . . 119.0(4) ? C123 C122 H122 . . . 120.0(4) ? C122 C123 C124 . . . 120.5(4) ? C122 C123 H123 . . . 120.5(5) ? C124 C123 H123 . . . 119.1(4) ? C123 C124 C125 . . . 119.5(4) ? C123 C124 H124 . . . 121.1(5) ? C125 C124 H124 . . . 119.4(5) ? C124 C125 C126 . . . 120.7(4) ? C124 C125 H125 . . . 120.2(4) ? C126 C125 H125 . . . 119.1(4) ? C121 C126 C125 . . . 120.6(4) ? C121 C126 H126 . . . 119.6(4) ? C125 C126 H126 . . . 119.8(4) ? P1 C131 C132 . . . 125.6(3) ? P1 C131 C136 . . . 117.2(3) ? C132 C131 C136 . . . 117.3(3) ? C131 C132 C133 . . . 119.9(4) ? C131 C132 H132 . . . 119.5(4) ? C133 C132 H132 . . . 120.5(4) ? C132 C133 C134 . . . 121.3(4) ? C132 C133 H133 . . . 118.9(5) ? C134 C133 H133 . . . 119.7(4) ? C133 C134 C135 . . . 119.5(4) ? C133 C134 H134 . . . 121.4(5) ? C135 C134 H134 . . . 119.1(5) ? C134 C135 C136 . . . 119.8(4) ? C134 C135 H135 . . . 120.3(4) ? C136 C135 H135 . . . 119.9(4) ? C131 C136 C135 . . . 122.1(4) ? C131 C136 H136 . . . 119.2(4) ? C135 C136 H136 . . . 118.7(4) ? Ru P2 C211 . . . 111.78(12) ? Ru P2 C221 . . . 126.82(13) ? Ru P2 C231 . . . 111.69(13) ? C211 P2 C221 . . . 98.79(15) ? C211 P2 C231 . . . 102.11(17) ? C221 P2 C231 . . . 102.46(17) ? P2 C211 C212 . . . 119.9(3) ? P2 C211 C216 . . . 121.8(3) ? C212 C211 C216 . . . 118.2(3) ? C211 C212 C213 . . . 120.3(4) ? C211 C212 H212 . . . 119.9(3) ? C213 C212 H212 . . . 119.8(4) ? C212 C213 C214 . . . 121.1(4) ? C212 C213 H213 . . . 119.6(4) ? C214 C213 H213 . . . 119.3(4) ? C213 C214 C215 . . . 119.4(4) ? C213 C214 H214 . . . 119.9(5) ? C215 C214 H214 . . . 120.8(5) ? C214 C215 C216 . . . 120.3(4) ? C214 C215 H215 . . . 119.0(4) ? C216 C215 H215 . . . 120.7(5) ? C211 C216 C215 . . . 120.7(4) ? C211 C216 H216 . . . 119.2(4) ? C215 C216 H216 . . . 120.1(4) ? P2 C221 C222 . . . 122.7(3) ? P2 C221 C226 . . . 119.9(3) ? C222 C221 C226 . . . 117.1(4) ? C221 C222 C223 . . . 121.6(4) ? C221 C222 H222 . . . 119.0(4) ? C223 C222 H222 . . . 119.3(4) ? C222 C223 C224 . . . 120.3(5) ? C222 C223 H223 . . . 119.9(5) ? C224 C223 H223 . . . 119.8(5) ? C223 C224 C225 . . . 119.0(4) ? C223 C224 H224 . . . 120.1(5) ? C225 C224 H224 . . . 120.9(5) ? C224 C225 C226 . . . 120.8(4) ? C224 C225 H225 . . . 119.5(4) ? C226 C225 H225 . . . 119.7(5) ? C221 C226 C225 . . . 121.1(4) ? C221 C226 H226 . . . 119.6(4) ? C225 C226 H226 . . . 119.2(4) ? P2 C231 C232 . . . 120.1(3) ? P2 C231 C236 . . . 121.5(3) ? C232 C231 C236 . . . 118.0(4) ? C231 C232 C233 . . . 121.8(4) ? C231 C232 H232 . . . 118.5(4) ? C233 C232 H232 . . . 119.7(4) ? C232 C233 C234 . . . 119.1(4) ? C232 C233 H233 . . . 120.1(5) ? C234 C233 H233 . . . 120.8(5) ? C233 C234 C235 . . . 120.2(5) ? C233 C234 H234 . . . 118.7(6) ? C235 C234 H234 . . . 121.0(6) ? C234 C235 C236 . . . 120.2(5) ? C234 C235 H235 . . . 119.6(6) ? C236 C235 H235 . . . 120.2(5) ? C231 C236 C235 . . . 120.6(4) ? C231 C236 H236 . . . 119.7(4) ? C235 C236 H236 . . . 119.7(4) ? Ru C01 C02 . . . 70.5(3) ? Ru C01 C05 . . . 72.8(3) ? Ru C01 H01 . . . 122.2(4) ? C02 C01 C05 . . . 106.5(5) ? C02 C01 H01 . . . 127.9(7) ? C05 C01 H01 . . . 125.5(8) ? Ru C02 C01 . . . 72.4(3) ? Ru C02 C03 . . . 72.6(3) ? Ru C02 H02 . . . 119.7(4) ? C01 C02 C03 . . . 107.7(5) ? C01 C02 H02 . . . 126.3(7) ? C03 C02 H02 . . . 126.1(7) ? Ru C03 C02 . . . 70.9(3) ? Ru C03 C04 . . . 73.2(3) ? Ru C03 H03 . . . 121.5(4) ? C02 C03 C04 . . . 107.6(5) ? C02 C03 H03 . . . 125.7(6) ? C04 C03 H03 . . . 126.7(5) ? Ru C04 C03 . . . 71.3(3) ? Ru C04 C05 . . . 72.0(3) ? Ru C04 H04 . . . 122.4(3) ? C03 C04 C05 . . . 108.3(4) ? C03 C04 H04 . . . 124.3(5) ? C05 C04 H04 . . . 127.4(6) ? Ru C05 C01 . . . 71.9(3) ? Ru C05 C04 . . . 72.5(3) ? Ru C05 H05 . . . 122.0(4) ? C01 C05 C04 . . . 109.9(5) ? C01 C05 H05 . . . 127.2(7) ? C04 C05 H05 . . . 122.9(5) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru C2 3.200(4) . . ? Ru C111 3.491(4) . . ? Ru C112 3.646(4) . . ? Ru C121 3.622(3) . . ? Ru C131 3.432(3) . . ? Ru C136 3.753(4) . . ? Ru C211 3.469(4) . . ? Ru C212 3.585(4) . . ? Ru C221 3.747(4) . . ? Ru C231 3.458(4) . . ? Ru H112 3.0684(6) . . ? Ru H136 3.3864(7) . . ? Ru H212 3.0242(5) . . ? Ru H01 2.8595(6) . . ? Ru H02 2.8153(5) . . ? Ru H03 2.8631(5) . . ? Ru H04 2.8974(5) . . ? Ru H05 2.8857(5) . . ? C1 C3 2.584(5) . . ? C1 P1 2.970(3) . . ? C1 P2 3.036(4) . . ? C1 H212 2.693(3) . . ? C1 H226 2.516(4) . . ? C2 C4 2.588(6) . . ? C2 H226 2.457(4) . . ? C2 H233 2.660(4) . '4 554' ? C3 C41 2.616(6) . . ? C4 C42 2.448(6) . . ? C4 C46 2.443(6) . . ? C4 H42 2.629(4) . . ? C4 H46 2.617(4) . . ? C41 C43 2.408(6) . . ? C41 C44 2.770(6) . . ? C41 C45 2.418(7) . . ? C41 H42 2.049(4) . . ? C41 H46 2.045(4) . . ? C42 C44 2.370(6) . . ? C42 C45 2.749(7) . . ? C42 C46 2.377(7) . . ? C42 H43 2.045(4) . . ? C43 C45 2.362(8) . . ? C43 C46 2.739(7) . . ? C43 H42 2.046(5) . . ? C43 H44 2.023(5) . . ? C44 C46 2.369(7) . . ? C44 H43 2.030(6) . . ? C44 H45 2.040(7) . . ? C45 H44 2.011(6) . . ? C45 H46 2.050(5) . . ? C46 H45 2.056(4) . . ? P1 C112 2.823(4) . . ? P1 C116 2.813(4) . . ? P1 C122 2.787(4) . . ? P1 C126 2.841(4) . . ? P1 C132 2.880(4) . . ? P1 C136 2.763(4) . . ? C111 C113 2.410(6) . . ? C111 C114 2.787(6) . . ? C111 C115 2.411(6) . . ? C111 C121 2.801(5) . . ? C111 C131 2.879(5) . . ? C111 H112 2.041(3) . . ? C111 H116 2.059(3) . . ? C111 H122 2.670(3) . . ? C111 H132 2.663(3) . . ? C112 C114 2.387(6) . . ? C112 C115 2.746(5) . . ? C112 C116 2.371(5) . . ? C112 H113 2.051(4) . . ? C113 C115 2.373(6) . . ? C113 C116 2.741(5) . . ? C113 H112 2.040(5) . . ? C113 H114 2.041(4) . . ? C114 C116 2.380(6) . . ? C114 H113 2.033(4) . . ? C114 H115 2.024(4) . . ? C115 H114 2.041(5) . . ? C115 H116 2.042(5) . . ? C116 H115 2.045(4) . . ? C116 H132 2.483(4) . . ? C121 C123 2.403(5) . . ? C121 C124 2.780(6) . . ? C121 C125 2.400(5) . . ? C121 C131 2.891(5) . . ? C121 H122 2.046(4) . . ? C121 H126 2.061(4) . . ? C122 C124 2.377(6) . . ? C122 C125 2.732(6) . . ? C122 C126 2.372(6) . . ? C122 H123 2.049(4) . . ? C123 C125 2.356(7) . . ? C123 C126 2.739(6) . . ? C123 H122 2.051(4) . . ? C123 H124 2.035(5) . . ? C124 C126 2.384(6) . . ? C124 H123 2.018(5) . . ? C124 H125 2.035(5) . . ? C125 H124 2.024(5) . . ? C125 H126 2.053(5) . . ? C126 H125 2.033(4) . . ? C131 C133 2.406(5) . . ? C131 C134 2.789(5) . . ? C131 C135 2.414(6) . . ? C131 H132 2.049(4) . . ? C131 H136 2.046(4) . . ? C132 C134 2.394(6) . . ? C132 C135 2.751(7) . . ? C132 C136 2.367(6) . . ? C132 H133 2.053(4) . . ? C133 C135 2.351(7) . . ? C133 C136 2.716(6) . . ? C133 H132 2.060(5) . . ? C133 H134 2.044(5) . . ? C134 C136 2.371(6) . . ? C134 H133 2.031(5) . . ? C134 H135 2.037(5) . . ? C135 H134 2.030(4) . . ? C135 H136 2.034(4) . . ? C136 H126 2.582(4) . . ? C136 H135 2.042(4) . . ? P2 C212 2.812(4) . . ? P2 C216 2.832(4) . . ? P2 C222 2.850(4) . . ? P2 C226 2.800(4) . . ? P2 C232 2.802(4) . . ? P2 C236 2.816(4) . . ? C211 C213 2.412(5) . . ? C211 C214 2.795(5) . . ? C211 C215 2.414(5) . . ? C211 C221 2.804(5) . . ? C211 C231 2.858(5) . . ? C211 H212 2.059(4) . . ? C211 H216 2.051(4) . . ? C212 C214 2.395(6) . . ? C212 C215 2.757(6) . . ? C212 C216 2.386(6) . . ? C212 H213 2.054(3) . . ? C213 C215 2.368(7) . . ? C213 C216 2.750(6) . . ? C213 H212 2.052(5) . . ? C213 H214 2.030(5) . . ? C214 C216 2.404(6) . . ? C214 H213 2.030(5) . . ? C214 H215 2.041(5) . . ? C215 H214 2.054(5) . . ? C215 H216 2.064(4) . . ? C216 H215 2.067(4) . . ? C221 C223 2.417(6) . . ? C221 C224 2.801(6) . . ? C221 C225 2.409(6) . . ? C221 C231 2.870(5) . . ? C221 H222 2.056(4) . . ? C221 H226 2.042(4) . . ? C222 C224 2.386(6) . . ? C222 C225 2.728(7) . . ? C222 C226 2.357(6) . . ? C222 H223 2.051(4) . . ? C223 C225 2.355(7) . . ? C223 C226 2.739(7) . . ? C223 H222 2.053(5) . . ? C223 H224 2.042(5) . . ? C224 C226 2.396(7) . . ? C224 H223 2.039(5) . . ? C224 H225 2.040(6) . . ? C225 H224 2.046(5) . . ? C225 H226 2.053(5) . . ? C226 H225 2.066(4) . . ? C231 C233 2.429(6) . . ? C231 C234 2.791(7) . . ? C231 C235 2.411(6) . . ? C231 H222 2.636(4) . . ? C231 H232 2.050(3) . . ? C231 H236 2.058(3) . . ? C232 C234 2.384(8) . . ? C232 C235 2.749(7) . . ? C232 C236 2.381(5) . . ? C232 H136 2.426(4) . . ? C232 H222 2.564(4) . . ? C232 H233 2.056(4) . . ? C233 C235 2.393(7) . . ? C233 C236 2.775(6) . . ? C233 H232 2.058(6) . . ? C233 H234 2.012(6) . . ? C234 C236 2.403(7) . . ? C234 H233 2.052(6) . . ? C234 H235 2.051(6) . . ? C235 H234 2.040(6) . . ? C235 H236 2.061(6) . . ? C236 H235 2.063(4) . . ? C01 C03 2.256(8) . . ? C01 C04 2.228(7) . . ? C01 H02 2.132(9) . . ? C01 H05 2.103(8) . . ? C02 C04 2.221(7) . . ? C02 C05 2.213(8) . . ? C02 H01 2.139(7) . . ? C02 H03 2.118(7) . . ? C03 C05 2.213(9) . . ? C03 H02 2.113(5) . . ? C03 H04 2.086(6) . . ? C04 H03 2.105(6) . . ? C04 H05 2.075(6) . . ? C05 H01 2.069(6) . . ? C05 H04 2.117(6) . . ? H42 H43 2.3458(5) . . ? H43 H44 2.3331(3) . . ? H43 H124 2.3343(3) . '4 564' ? H44 H45 2.3255(4) . . ? H45 H46 2.3543(5) . . ? H112 H113 2.3479(4) . . ? H112 H03 2.2500(3) . . ? H113 H114 2.3371(4) . . ? H114 H115 2.3290(5) . . ? H115 H116 2.3477(4) . . ? H122 H123 2.3602(3) . . ? H123 H124 2.3307(4) . . ? H124 H125 2.3286(3) . . ? H125 H126 2.3387(3) . . ? H126 H136 2.3740(3) . . ? H132 H133 2.3578(3) . . ? H133 H134 2.3530(3) . . ? H134 H135 2.3321(4) . . ? H135 H136 2.3296(3) . . ? H136 H232 2.3551(3) . . ? H212 H213 2.3535(4) . . ? H212 H04 2.3892(4) . . ? H213 H214 2.3260(4) . . ? H214 H215 2.3509(5) . . ? H215 H216 2.3808(4) . . ? H222 H223 2.3512(4) . . ? H223 H224 2.3447(3) . . ? H224 H225 2.3523(4) . . ? H225 H226 2.3571(4) . . ? H232 H233 2.3615(3) . . ? H233 H234 2.3303(3) . . ? H234 H234 2.3050(3) . '3 656' ? H234 H235 2.3552(4) . . ? H235 H236 2.3683(3) . . ? H236 H05 2.2519(3) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1680 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 19 _reflns_limit_k_min 0 _reflns_limit_k_max 19 _reflns_limit_l_min -24 _reflns_limit_l_max 23 _reflns_number_observed ? _reflns_d_resolution_high .729 _reflns_d_resolution_low 14.537 _diffrn_reflns_av_sigmaI/netI .164 _diffrn_reflns_theta_min 1.4 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector '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 .099 _refine_ls_wR_factor_all .049 _refine_ls_goodness_of_fit_all .981 _refine_ls_shift/su_mean .001 data_br530 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C94 H86 O2 P4 Ru2' _chemical_formula_moiety ? _chemical_formula_weight 1573.76 _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 23.514(10) _cell_length_b 14.710(9) _cell_length_c 25.874(9) _cell_angle_alpha 90.00000 _cell_angle_beta 118.11(3) _cell_angle_gamma 90.00000 _cell_volume 7894(7) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.324 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 12 _cell_measurement_theta_min 8.3 _cell_measurement_theta_max 14.4 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .513 _exptl_crystal_description prism _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min .92 _exptl_absorpt_correction_T_max .94 _diffrn_reflns_number 14092 _reflns_number_total 14092 _reflns_Friedel_coverage ? _reflns_number_gt 6675 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_standards_number 12 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 3600 #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F #<< use NfA code _refine_ls_R_factor_gt .083 _refine_ls_wR_factor_ref .083 _refine_ls_goodness_of_fit_ref 2.967 _refine_ls_number_reflns 6675 _refine_ls_number_parameters 896 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref #<< use NfA code _refine_ls_shift/su_max .176 _refine_diff_density_min -1.93 _refine_diff_density_max 2.15 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 376 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 8 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 344 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 8 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 16 .09 .095 '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 .21884(5) .51408(8) .33538(4) .0466(6) Uani ? ? 1.00000 ? ? P11 .31844(16) .5196(3) .41730(15) .051(2) Uani ? ? 1.00000 ? ? C1111 .3499(6) .6262(9) .4576(5) .051(8) Uani ? ? 1.00000 ? ? C1112 .3439(6) .6398(9) .5090(6) .061(9) Uani ? ? 1.00000 ? ? C1113 .3674(7) .7204(11) .5395(6) .076(10) Uani ? ? 1.00000 ? ? C1114 .3972(8) .7845(11) .5225(7) .091(11) Uani ? ? 1.00000 ? ? C1115 .4028(8) .7716(12) .4723(7) .092(12) Uani ? ? 1.00000 ? ? C1116 .3800(7) .6899(10) .4420(6) .072(10) Uani ? ? 1.00000 ? ? C1121 .3788(5) .4885(10) .3954(5) .061(8) Uani ? ? 1.00000 ? ? C1122 .4214(6) .4147(10) .4216(7) .078(10) Uani ? ? 1.00000 ? ? C1123 .4660(7) .3915(11) .4009(8) .101(12) Uani ? ? 1.00000 ? ? C1124 .4691(8) .4376(14) .3564(7) .118(14) Uani ? ? 1.00000 ? ? C1125 .4266(7) .5068(12) .3321(6) .083(10) Uani ? ? 1.00000 ? ? C1126 .3817(6) .5289(12) .3490(6) .082(10) Uani ? ? 1.00000 ? ? C1131 .3340(6) .4395(9) .4758(5) .053(7) Uani ? ? 1.00000 ? ? C1132 .3939(6) .4427(11) .5311(6) .071(9) Uani ? ? 1.00000 ? ? C1133 .4029(7) .3809(11) .5741(6) .087(10) Uani ? ? 1.00000 ? ? C1134 .3589(8) .3209(10) .5704(6) .082(10) Uani ? ? 1.00000 ? ? C1135 .2994(7) .3171(10) .5175(6) .073(10) Uani ? ? 1.00000 ? ? C1136 .2890(6) .3793(10) .4727(5) .061(9) Uani ? ? 1.00000 ? ? P12 .15672(16) .5919(3) .36620(15) .051(2) Uani ? ? 1.00000 ? ? C1211 .1847(6) .6862(9) .4188(5) .051(8) Uani ? ? 1.00000 ? ? C1212 .1686(6) .6950(9) .4631(6) .063(9) Uani ? ? 1.00000 ? ? C1213 .1853(7) .7743(11) .4960(6) .084(11) Uani ? ? 1.00000 ? ? C1214 .2155(9) .8440(12) .4854(7) .107(13) Uani ? ? 1.00000 ? ? C1215 .2349(9) .8326(11) .4422(8) .114(13) Uani ? ? 1.00000 ? ? C1216 .2170(8) .7547(10) .4094(7) .085(11) Uani ? ? 1.00000 ? ? C1221 .0872(6) .6537(9) .3080(5) .054(8) Uani ? ? 1.00000 ? ? C1222 .0416(6) .6919(10) .3198(6) .069(9) Uani ? ? 1.00000 ? ? C1223 -.0092(7) .7432(11) .2767(7) .087(11) Uani ? ? 1.00000 ? ? C1224 -.0120(7) .7510(12) .2221(6) .084(11) Uani ? ? 1.00000 ? ? C1225 .0337(6) .7166(11) .2113(6) .072(10) Uani ? ? 1.00000 ? ? C1226 .0842(6) .6657(10) .2536(6) .066(9) Uani ? ? 1.00000 ? ? C1231 .1188(6) .5180(9) .3936(6) .058(8) Uani ? ? 1.00000 ? ? C1232 .0540(6) .4888(10) .3638(6) .067(9) Uani ? ? 1.00000 ? ? C1233 .0303(7) .4219(11) .3860(7) .086(11) Uani ? ? 1.00000 ? ? C1234 .0722(8) .3809(11) .4435(7) .083(11) Uani ? ? 1.00000 ? ? C1235 .1333(7) .4123(11) .4706(6) .076(10) Uani ? ? 1.00000 ? ? C1236 .1572(6) .4764(9) .4502(5) .058(8) Uani ? ? 1.00000 ? ? C101 .1701(7) .4592(10) .2443(5) .074(9) Uani ? ? 1.00000 ? ? C102 .1332(6) .4341(9) .2721(6) .064(8) Uani ? ? 1.00000 ? ? C103 .1717(7) .3769(10) .3196(5) .069(9) Uani ? ? 1.00000 ? ? C104 .2304(7) .3687(10) .3205(6) .078(10) Uani ? ? 1.00000 ? ? C105 .2313(7) .4188(11) .2743(6) .076(10) Uani ? ? 1.00000 ? ? C1 .2423(6) .6321(9) .3121(6) .056(8) Uani ? ? 1.00000 ? ? C2 .2566(6) .7005(9) .2962(5) .051(8) Uani ? ? 1.00000 ? ? C3 .2736(6) .7778(10) .2765(5) .054(8) Uani ? ? 1.00000 ? ? C4 .2844(6) .8475(9) .2550(5) .055(8) Uani ? ? 1.00000 ? ? Ru2 .30222(5) .94407(8) .20967(4) .0447(6) Uani ? ? 1.00000 ? ? P21 .36484(16) 1.0223(3) .29420(15) .050(2) Uani ? ? 1.00000 ? ? C2111 .3386(6) 1.0667(10) .3454(5) .059(8) Uani ? ? 1.00000 ? ? C2112 .3553(6) 1.1554(9) .3704(6) .062(8) Uani ? ? 1.00000 ? ? C2113 .3366(7) 1.1805(10) .4129(6) .075(9) Uani ? ? 1.00000 ? ? C2114 .3065(9) 1.1242(11) .4316(7) .098(11) Uani ? ? 1.00000 ? ? C2115 .2926(9) 1.0384(12) .4089(7) .105(13) Uani ? ? 1.00000 ? ? C2116 .3071(7) 1.0123(10) .3646(6) .079(10) Uani ? ? 1.00000 ? ? C2121 .4039(6) 1.1174(9) .2798(6) .060(8) Uani ? ? 1.00000 ? ? C2122 .4633(8) 1.1124(12) .2833(8) .101(12) Uani ? ? 1.00000 ? ? C2123 .4900(9) 1.1791(14) .2665(8) .130(16) Uani ? ? 1.00000 ? ? C2124 .4545(9) 1.2562(14) .2422(8) .124(14) Uani ? ? 1.00000 ? ? C2125 .3948(9) 1.2658(11) .2368(7) .103(12) Uani ? ? 1.00000 ? ? C2126 .3688(7) 1.1963(10) .2549(6) .076(9) Uani ? ? 1.00000 ? ? C2131 .4350(6) .9554(9) .3491(5) .063(8) Uani ? ? 1.00000 ? ? C2132 .4788(7) .9988(11) .4014(6) .090(10) Uani ? ? 1.00000 ? ? C2133 .5293(7) .9437(13) .4424(6) .108(11) Uani ? ? 1.00000 ? ? C2134 .5335(8) .8554(12) .4337(7) .103(12) Uani ? ? 1.00000 ? ? C2135 .4905(8) .8125(11) .3813(7) .099(11) Uani ? ? 1.00000 ? ? C2136 .4404(6) .8671(10) .3405(5) .066(8) Uani ? ? 1.00000 ? ? P22 .20093(16) .9959(3) .18445(14) .048(2) Uani ? ? 1.00000 ? ? C2211 .1681(5) .9985(11) .2359(5) .067(9) Uani ? ? 1.00000 ? ? C2212 .1435(7) .9312(11) .2504(6) .075(10) Uani ? ? 1.00000 ? ? C2213 .1199(7) .9376(12) .2886(7) .088(11) Uani ? ? 1.00000 ? ? C2214 .1161(8) 1.0207(15) .3113(8) .120(14) Uani ? ? 1.00000 ? ? C2215 .1440(8) 1.0919(13) .3008(7) .115(14) Uani ? ? 1.00000 ? ? C2216 .1704(7) 1.0860(11) .2622(6) .086(11) Uani ? ? 1.00000 ? ? C2221 .1752(6) 1.1074(9) .1499(5) .057(8) Uani ? ? 1.00000 ? ? C2222 .1145(7) 1.1439(11) .1335(6) .083(10) Uani ? ? 1.00000 ? ? C2223 .0992(8) 1.2293(12) .1102(7) .117(12) Uani ? ? 1.00000 ? ? C2224 .1444(9) 1.2802(11) .1042(8) .131(13) Uani ? ? 1.00000 ? ? C2225 .2022(8) 1.2461(12) .1157(7) .102(12) Uani ? ? 1.00000 ? ? C2226 .2189(7) 1.1581(10) .1393(6) .082(10) Uani ? ? 1.00000 ? ? C2231 .1430(6) .9165(10) .1267(5) .057(8) Uani ? ? 1.00000 ? ? C2232 .1419(6) .8256(9) .1373(6) .065(9) Uani ? ? 1.00000 ? ? C2233 .1006(7) .7667(10) .0932(6) .074(10) Uani ? ? 1.00000 ? ? C2234 .0614(7) .8044(11) .0369(6) .079(10) Uani ? ? 1.00000 ? ? C2235 .0620(7) .8909(11) .0255(6) .080(10) Uani ? ? 1.00000 ? ? C2236 .1016(6) .9536(11) .0686(5) .067(9) Uani ? ? 1.00000 ? ? C201 .3518(7) .8463(11) .1784(6) .083(11) Uani ? ? 1.00000 ? ? C202 .2874(7) .8660(11) .1307(6) .073(10) Uani ? ? 1.00000 ? ? C203 .2905(9) .9611(11) .1192(6) .103(12) Uani ? ? 1.00000 ? ? C204 .3527(8) .9909(13) .1592(6) .104(12) Uani ? ? 1.00000 ? ? C205 .3801(9) .9300(10) .1938(5) .104(10) Uani ? ? 1.00000 ? ? O01 .2847(11) .4727(11) .1091(8) .56(4) Uani ? ? 1.00000 ? ? C02 .3439(8) .5053(16) .1324(11) .37(4) Uani ? ? 1.00000 ? ? C03 .3434(10) .5831(15) .1572(14) .43(5) Uani ? ? 1.00000 ? ? C04 .2832(12) .5828(15) .1664(12) .38(4) Uani ? ? 1.00000 ? ? C05 .2517(8) .517(2) .1413(10) .54(5) Uani ? ? 1.00000 ? ? O01' -.0081(9) .4497(11) .0893(12) .49(2) Uiso ? ? 1.00000 ? ? C02' .0095(7) .523(2) .080(2) .65(5) Uiso ? ? 1.00000 ? ? C03' -.0505(13) .5902(10) .058(2) .50(3) Uiso ? ? 1.00000 ? ? C04' -.0890(8) .5526(13) .0499(16) .36(2) Uiso ? ? 1.00000 ? ? C05' -.0655(12) .4496(13) .0626(18) .64(5) Uiso ? ? 1.00000 ? ? H1112 .32230 .59370 .52183 .07000 Uiso ? ? 1.00000 ? ? H1113 .36209 .73350 .57467 .08400 Uiso ? ? 1.00000 ? ? H1114 .41512 .84051 .54552 .10700 Uiso ? ? 1.00000 ? ? H1115 .42016 .81974 .45636 .11500 Uiso ? ? 1.00000 ? ? H1116 .38853 .67769 .40808 .08100 Uiso ? ? 1.00000 ? ? H1122 .41948 .37711 .45403 .08600 Uiso ? ? 1.00000 ? ? H1123 .49599 .33987 .41991 .11500 Uiso ? ? 1.00000 ? ? H1124 .50132 .42127 .34358 .13200 Uiso ? ? 1.00000 ? ? H1125 .43016 .54241 .30129 .10000 Uiso ? ? 1.00000 ? ? H1126 .35125 .57846 .32687 .10100 Uiso ? ? 1.00000 ? ? H1132 .42714 .48924 .53592 .08100 Uiso ? ? 1.00000 ? ? H1133 .44419 .38084 .61004 .09900 Uiso ? ? 1.00000 ? ? H1134 .36535 .28067 .60353 .09500 Uiso ? ? 1.00000 ? ? H1135 .26675 .27038 .51233 .09100 Uiso ? ? 1.00000 ? ? H1136 .24667 .37992 .43703 .07500 Uiso ? ? 1.00000 ? ? H1212 .14502 .64582 .47179 .08100 Uiso ? ? 1.00000 ? ? H1213 .17579 .78033 .52992 .09200 Uiso ? ? 1.00000 ? ? H1214 .22172 .90322 .50620 .12800 Uiso ? ? 1.00000 ? ? H1215 .26276 .87980 .43757 .14000 Uiso ? ? 1.00000 ? ? H1216 .22908 .74894 .37773 .10500 Uiso ? ? 1.00000 ? ? H1222 .04338 .68312 .35916 .08200 Uiso ? ? 1.00000 ? ? H1223 -.04312 .77296 .28371 .10500 Uiso ? ? 1.00000 ? ? H1224 -.04780 .78272 .19112 .09100 Uiso ? ? 1.00000 ? ? H1225 .03236 .72820 .17280 .08400 Uiso ? ? 1.00000 ? ? H1226 .11726 .63808 .24423 .08000 Uiso ? ? 1.00000 ? ? H1232 .02473 .51954 .32640 .08100 Uiso ? ? 1.00000 ? ? H1233 -.01385 .40131 .36279 .10400 Uiso ? ? 1.00000 ? ? H1234 .05680 .33491 .46097 .11400 Uiso ? ? 1.00000 ? ? H1235 .16176 .38644 .50887 .08800 Uiso ? ? 1.00000 ? ? H1236 .20232 .49681 .47316 .07400 Uiso ? ? 1.00000 ? ? H101 .15424 .49803 .20958 .07800 Uiso ? ? 1.00000 ? ? H102 .08852 .45337 .26079 .07400 Uiso ? ? 1.00000 ? ? H103 .15787 .34749 .34666 .07600 Uiso ? ? 1.00000 ? ? H104 .26765 .33299 .35008 .09100 Uiso ? ? 1.00000 ? ? H105 .26672 .42562 .26394 .09400 Uiso ? ? 1.00000 ? ? H2112 .37963 1.19861 .35749 .07200 Uiso ? ? 1.00000 ? ? H2113 .34806 1.24358 .42895 .08300 Uiso ? ? 1.00000 ? ? H2114 .29328 1.14580 .46171 .11200 Uiso ? ? 1.00000 ? ? H2115 .27108 .99555 .42420 .14000 Uiso ? ? 1.00000 ? ? H2116 .29356 .95175 .34637 .09500 Uiso ? ? 1.00000 ? ? H2122 .48778 1.05363 .29842 .12500 Uiso ? ? 1.00000 ? ? H2123 .53500 1.17474 .27145 .16300 Uiso ? ? 1.00000 ? ? H2124 .47037 1.30531 .22670 .13800 Uiso ? ? 1.00000 ? ? H2125 .36747 1.32217 .21957 .11900 Uiso ? ? 1.00000 ? ? H2126 .32393 1.20263 .25163 .08600 Uiso ? ? 1.00000 ? ? H2132 .47455 1.06485 .40851 .09400 Uiso ? ? 1.00000 ? ? H2133 .56201 .96940 .47833 .10800 Uiso ? ? 1.00000 ? ? H2134 .56745 .81664 .46408 .10900 Uiso ? ? 1.00000 ? ? H2135 .49493 .74779 .37280 .10400 Uiso ? ? 1.00000 ? ? H2136 .40798 .83821 .30457 .07600 Uiso ? ? 1.00000 ? ? H2212 .14165 .86943 .23357 .09400 Uiso ? ? 1.00000 ? ? H2213 .10442 .88255 .30209 .10400 Uiso ? ? 1.00000 ? ? H2214 .09115 1.02900 .33339 .13600 Uiso ? ? 1.00000 ? ? H2215 .14750 1.15106 .32222 .13800 Uiso ? ? 1.00000 ? ? H2216 .19132 1.14030 .25346 .10400 Uiso ? ? 1.00000 ? ? H2222 .08198 1.10611 .13859 .09100 Uiso ? ? 1.00000 ? ? H2223 .05821 1.25873 .10069 .11200 Uiso ? ? 1.00000 ? ? H2224 .13663 1.34171 .08928 .12400 Uiso ? ? 1.00000 ? ? H2225 .23623 1.28185 .10836 .11700 Uiso ? ? 1.00000 ? ? H2226 .26266 1.12936 .14852 .08400 Uiso ? ? 1.00000 ? ? H2232 .17109 .80108 .17699 .07500 Uiso ? ? 1.00000 ? ? H2233 .09943 .70109 .10135 .09200 Uiso ? ? 1.00000 ? ? H2234 .03272 .76253 .00509 .10100 Uiso ? ? 1.00000 ? ? H2235 .03269 .91268 -.01393 .08400 Uiso ? ? 1.00000 ? ? H2236 .10294 1.01935 .06000 .08500 Uiso ? ? 1.00000 ? ? H201 .36969 .78558 .19663 .10400 Uiso ? ? 1.00000 ? ? H202 .25167 .82350 .11015 .09900 Uiso ? ? 1.00000 ? ? H203 .25380 .99678 .08940 .14300 Uiso ? ? 1.00000 ? ? H204 .36864 1.05382 .15978 .12900 Uiso ? ? 1.00000 ? ? H205 .42238 .93837 .22817 .08400 Uiso ? ? 1.00000 ? ? H02a .37493 .46717 .16449 .28000 Uiso ? ? 1.00000 ? ? H02b .35871 .51409 .10545 .28000 Uiso ? ? 1.00000 ? ? H03a .38338 .59290 .19417 .40000 Uiso ? ? 1.00000 ? ? H03b .34302 .63309 .13187 .40000 Uiso ? ? 1.00000 ? ? H04a .29638 .58596 .20819 .34000 Uiso ? ? 1.00000 ? ? H04b .25944 .64139 .15084 .34000 Uiso ? ? 1.00000 ? ? H05a .25074 .48309 .17215 .44000 Uiso ? ? 1.00000 ? ? H05b .20995 .54059 .11652 .44000 Uiso ? ? 1.00000 ? ? H02'a .04347 .54262 .11390 .75000 Uiso ? ? 1.00000 ? ? H02'b .02129 .51446 .04942 .75000 Uiso ? ? 1.00000 ? ? H03'a -.03963 .63625 .08665 .56000 Uiso ? ? 1.00000 ? ? H03'b -.05548 .61887 .02211 .56000 Uiso ? ? 1.00000 ? ? H04'a -.10239 .57596 .07793 .40000 Uiso ? ? 1.00000 ? ? H04'b -.12116 .56519 .01218 .40000 Uiso ? ? 1.00000 ? ? H05'a -.08595 .43120 .08440 .68000 Uiso ? ? 1.00000 ? ? H05'b -.08546 .42762 .02468 .68000 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 .0432(6) .0494(7) .0312(6) -.0023(6) .0045(5) .0048(6) P11 .040(2) .064(3) .037(2) -.003(2) .0069(17) .001(2) C1111 .039(8) .057(10) .044(8) -.003(7) .010(7) -.003(7) C1112 .061(10) .053(10) .059(10) -.006(8) .019(8) .004(8) C1113 .080(11) .077(13) .060(11) -.008(10) .024(9) -.008(9) C1114 .097(13) .066(12) .094(14) -.039(10) .031(11) -.018(10) C1115 .109(14) .097(15) .075(12) -.035(12) .047(11) -.008(11) C1116 .073(11) .092(13) .047(9) -.040(10) .025(8) -.025(9) C1121 .028(7) .083(12) .048(8) -.016(8) -.002(6) -.010(8) C1122 .049(9) .075(13) .088(12) -.009(9) .014(9) -.027(10) C1123 .038(9) .101(15) .128(15) .011(9) .010(10) -.049(12) C1124 .082(12) .18(2) .086(13) -.026(14) .033(11) -.061(14) C1125 .063(10) .130(16) .053(9) -.002(11) .026(8) .003(10) C1126 .036(8) .158(18) .044(9) .015(10) .012(7) .003(10) C1131 .048(8) .056(9) .034(8) -.006(8) .002(6) .015(7) C1132 .047(9) .082(12) .051(9) -.004(9) -.004(7) -.004(9) C1133 .093(12) .081(13) .048(10) .027(10) .003(9) .017(9) C1134 .119(14) .072(12) .039(9) .033(11) .022(9) .004(9) C1135 .093(12) .060(11) .069(11) -.006(9) .040(10) -.002(9) C1136 .072(10) .068(11) .031(8) .014(9) .013(8) .018(8) P12 .039(2) .062(3) .035(2) -.001(2) .0016(17) .011(2) C1211 .052(9) .043(9) .048(9) -.003(7) .016(7) -.001(7) C1212 .062(10) .055(11) .062(10) .009(8) .022(8) -.001(8) C1213 .096(13) .088(13) .052(10) .025(11) .023(10) -.004(10) C1214 .157(18) .076(14) .079(13) -.039(13) .048(13) -.035(11) C1215 .169(19) .057(13) .116(16) -.020(13) .068(15) -.005(12) C1216 .122(14) .054(11) .077(12) -.021(10) .047(11) .003(9) C1221 .038(8) .063(10) .043(9) .009(7) .005(7) .016(8) C1222 .056(10) .087(13) .055(10) .026(9) .020(8) .012(9) C1223 .056(11) .089(14) .117(15) .015(9) .042(10) .028(11) C1224 .064(11) .116(15) .055(10) .022(10) .013(9) .031(10) C1225 .056(10) .095(13) .052(10) .015(9) .014(8) .024(9) C1226 .060(10) .065(11) .064(10) .012(8) .022(8) .020(9) C1231 .043(8) .057(10) .062(9) -.009(8) .014(7) -.013(8) C1232 .040(8) .081(12) .065(10) -.009(8) .014(7) -.005(9) C1233 .063(11) .108(15) .091(13) -.039(10) .041(10) -.026(11) C1234 .120(14) .068(12) .092(13) -.015(11) .075(12) .001(10) C1235 .071(11) .091(14) .056(10) -.013(10) .021(9) .015(9) C1236 .062(9) .058(10) .042(8) -.020(8) .015(7) .005(7) C101 .094(11) .064(12) .035(8) -.018(9) .007(8) -.015(8) C102 .057(9) .040(9) .077(11) -.026(8) .017(8) -.032(8) C103 .079(11) .090(13) .015(7) -.022(9) .002(7) -.011(8) C104 .103(13) .050(11) .048(10) -.002(9) .008(9) .013(8) C105 .079(11) .094(14) .055(10) -.009(10) .033(9) -.024(9) C1 .046(8) .049(10) .046(9) -.006(7) .000(7) -.001(7) C2 .045(8) .049(10) .035(8) -.010(7) -.001(7) .001(7) C3 .035(8) .074(11) .036(8) -.006(8) .002(7) -.012(8) C4 .048(9) .069(11) .027(8) -.023(8) -.000(7) -.007(7) Ru2 .0458(7) .0493(7) .0274(6) -.0006(6) .0076(5) .0027(6) P21 .041(2) .051(3) .041(2) -.003(2) .0047(17) -.001(2) C2111 .044(8) .063(10) .046(9) .016(8) .003(7) .019(8) C2112 .062(10) .047(10) .054(9) .003(8) .009(8) .003(8) C2113 .072(11) .077(12) .038(9) .017(9) -.007(8) -.015(8) C2114 .134(15) .081(14) .057(11) -.024(12) .026(11) -.019(10) C2115 .165(18) .088(15) .084(13) -.037(13) .076(13) -.019(11) C2116 .103(12) .059(11) .074(11) -.026(10) .040(10) -.023(9) C2121 .053(9) .062(11) .054(9) -.009(8) .016(8) -.010(8) C2122 .077(12) .101(15) .129(16) -.048(11) .051(12) -.018(13) C2123 .105(16) .16(2) .120(18) -.023(14) .045(14) -.035(15) C2124 .115(16) .15(2) .099(15) -.088(14) .042(13) -.031(14) C2125 .131(16) .075(13) .067(12) -.036(12) .015(11) -.005(10) C2126 .083(11) .066(12) .048(10) -.028(9) .006(9) -.013(9) C2131 .058(9) .061(11) .035(8) .022(8) -.007(7) .002(8) C2132 .083(11) .076(13) .060(10) .009(10) -.008(9) -.030(10) C2133 .080(12) .132(16) .046(10) .030(12) -.024(8) -.021(11) C2134 .093(13) .105(15) .068(12) .051(12) .002(10) .004(11) C2135 .096(13) .076(13) .082(13) .039(11) .006(11) -.010(10) C2136 .066(10) .066(11) .034(8) .023(9) -.003(7) .000(8) P22 .054(2) .044(3) .0307(19) -.001(2) .0063(17) -.0057(19) C2211 .023(7) .124(14) .040(8) .006(9) .002(6) .004(9) C2212 .083(11) .100(14) .052(9) -.030(10) .040(9) -.015(10) C2213 .091(12) .096(14) .067(11) -.011(11) .029(10) .007(11) C2214 .091(13) .19(2) .097(14) .007(14) .054(12) .006(15) C2215 .110(15) .15(2) .079(13) .028(14) .039(12) -.024(13) C2216 .091(12) .096(14) .052(10) .016(11) .018(9) -.008(10) C2221 .057(9) .061(10) .039(8) -.007(8) .010(7) -.009(8) C2222 .070(11) .093(14) .049(10) .025(10) -.002(8) .010(9) C2223 .121(15) .081(14) .069(12) .055(12) -.020(11) .020(10) C2224 .152(18) .059(13) .092(15) .018(13) -.017(13) .019(11) C2225 .120(15) .084(14) .063(12) -.006(12) .011(11) -.001(10) C2226 .099(12) .057(11) .045(10) .008(10) -.005(9) .011(8) C2231 .035(8) .086(12) .029(7) -.012(8) -.002(6) -.020(8) C2232 .058(10) .053(10) .056(10) -.002(8) .004(8) .008(8) C2233 .087(12) .067(12) .061(11) -.028(9) .030(9) -.021(9) C2234 .060(10) .109(15) .063(11) -.017(10) .025(9) -.041(10) C2235 .080(11) .094(14) .035(9) -.004(10) .002(8) -.008(9) C2236 .052(9) .100(13) .039(8) -.003(9) .013(7) .003(9) C201 .098(13) .098(14) .061(11) .047(11) .043(10) .004(10) C202 .077(11) .105(14) .041(9) -.017(10) .031(8) -.034(9) C203 .190(18) .086(14) .060(11) .058(13) .081(12) .053(10) C204 .119(14) .163(18) .044(9) -.086(13) .050(10) -.052(11) C205 .179(17) .045(10) .011(7) -.046(11) -.018(9) .011(7) O01 .76(6) .38(4) .20(2) -.29(4) -.04(3) .10(3) C02 .27(4) .31(4) .27(4) -.13(3) -.08(3) .10(3) C03 .46(6) .38(6) .27(4) -.11(5) .02(4) .13(4) C04 .45(6) .46(6) .15(3) -.33(5) .07(3) -.06(3) C05 .48(6) .69(8) .13(2) -.47(6) -.12(3) .10(4) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru1 P11 . . 2.304(3) ? Ru1 P12 . . 2.276(5) ? Ru1 C101 . . 2.231(13) ? Ru1 C102 . . 2.239(12) ? Ru1 C103 . . 2.244(15) ? Ru1 C104 . . 2.212(15) ? Ru1 C105 . . 2.233(17) ? Ru1 C1 . . 1.998(14) ? P11 C1111 . . 1.834(13) ? P11 C1121 . . 1.817(16) ? P11 C1131 . . 1.815(14) ? C1111 C1112 . . 1.42(2) ? C1111 C1116 . . 1.35(2) ? C1112 C1113 . . 1.39(2) ? C1112 H1112 . . .993(16) ? C1113 C1114 . . 1.37(3) ? C1113 H1113 . . .994(18) ? C1114 C1115 . . 1.38(3) ? C1114 H1114 . . .988(15) ? C1115 C1116 . . 1.40(2) ? C1115 H1115 . . 1.00(2) ? C1116 H1116 . . 1.003(18) ? C1121 C1122 . . 1.415(19) ? C1121 C1126 . . 1.37(2) ? C1122 C1123 . . 1.43(3) ? C1122 H1122 . . 1.023(18) ? C1123 C1124 . . 1.37(3) ? C1123 H1123 . . .995(15) ? C1124 C1125 . . 1.36(2) ? C1124 H1124 . . .99(2) ? C1125 C1126 . . 1.36(2) ? C1125 H1125 . . .989(17) ? C1126 H1126 . . .993(15) ? C1131 C1132 . . 1.461(14) ? C1131 C1136 . . 1.35(2) ? C1132 C1133 . . 1.37(2) ? C1132 H1132 . . 1.002(15) ? C1133 C1134 . . 1.33(2) ? C1133 H1133 . . .979(12) ? C1134 C1135 . . 1.425(17) ? C1134 H1134 . . .992(16) ? C1135 C1136 . . 1.41(2) ? C1135 H1135 . . .991(16) ? C1136 H1136 . . .988(10) ? P12 C1211 . . 1.833(13) ? P12 C1221 . . 1.856(11) ? P12 C1231 . . 1.754(16) ? C1211 C1212 . . 1.37(2) ? C1211 C1216 . . 1.35(2) ? C1212 C1213 . . 1.39(2) ? C1212 H1212 . . 1.000(16) ? C1213 C1214 . . 1.35(3) ? C1213 H1213 . . 1.01(2) ? C1214 C1215 . . 1.40(3) ? C1214 H1214 . . .997(17) ? C1215 C1216 . . 1.37(2) ? C1215 H1215 . . 1.00(2) ? C1216 H1216 . . .99(2) ? C1221 C1222 . . 1.37(2) ? C1221 C1226 . . 1.39(2) ? C1222 C1223 . . 1.409(19) ? C1222 H1222 . . 1.007(17) ? C1223 C1224 . . 1.39(3) ? C1223 H1223 . . 1.00(2) ? C1224 C1225 . . 1.33(3) ? C1224 H1224 . . .966(13) ? C1225 C1226 . . 1.395(17) ? C1225 H1225 . . .995(17) ? C1226 H1226 . . 1.003(17) ? C1231 C1232 . . 1.411(17) ? C1231 C1236 . . 1.444(17) ? C1232 C1233 . . 1.38(2) ? C1232 H1232 . . .993(12) ? C1233 C1234 . . 1.47(2) ? C1233 H1233 . . .972(14) ? C1234 C1235 . . 1.35(2) ? C1234 H1234 . . .974(19) ? C1235 C1236 . . 1.33(2) ? C1235 H1235 . . .975(13) ? C1236 H1236 . . .988(12) ? C101 C102 . . 1.41(3) ? C101 C105 . . 1.40(2) ? C101 H101 . . .978(13) ? C102 C103 . . 1.411(17) ? C102 H102 . . .991(14) ? C103 C104 . . 1.37(2) ? C103 H103 . . .999(16) ? C104 C105 . . 1.41(2) ? C104 H104 . . .998(13) ? C105 H105 . . .992(19) ? C1 C2 . . 1.20(2) ? C2 C3 . . 1.38(2) ? C3 C4 . . 1.25(2) ? C4 Ru2 . . 2.008(15) ? Ru2 P21 . . 2.289(3) ? Ru2 P22 . . 2.283(4) ? Ru2 C201 . . 2.231(19) ? Ru2 C202 . . 2.224(16) ? Ru2 C203 . . 2.239(18) ? Ru2 C204 . . 2.25(2) ? Ru2 C205 . . 2.07(2) ? P21 C2111 . . 1.824(17) ? P21 C2121 . . 1.807(16) ? P21 C2131 . . 1.871(12) ? C2111 C2112 . . 1.43(2) ? C2111 C2116 . . 1.34(2) ? C2112 C2113 . . 1.41(2) ? C2112 H2112 . . 1.012(16) ? C2113 C2114 . . 1.32(3) ? C2113 H2113 . . 1.001(14) ? C2114 C2115 . . 1.37(2) ? C2114 H2114 . . 1.02(2) ? C2115 C2116 . . 1.39(3) ? C2115 H2115 . . 1.00(2) ? C2116 H2116 . . .988(15) ? C2121 C2122 . . 1.36(2) ? C2121 C2126 . . 1.39(2) ? C2122 C2123 . . 1.34(3) ? C2122 H2122 . . 1.009(17) ? C2123 C2124 . . 1.37(3) ? C2123 H2123 . . 1.01(2) ? C2124 C2125 . . 1.35(3) ? C2124 H2124 . . .98(2) ? C2125 C2126 . . 1.38(3) ? C2125 H2125 . . 1.016(16) ? C2126 H2126 . . 1.023(17) ? C2131 C2132 . . 1.409(17) ? C2131 C2136 . . 1.33(2) ? C2132 C2133 . . 1.42(2) ? C2132 H2132 . . 1.003(16) ? C2133 C2134 . . 1.33(3) ? C2133 H2133 . . .962(13) ? C2134 C2135 . . 1.40(2) ? C2134 H2134 . . .995(15) ? C2135 C2136 . . 1.405(19) ? C2135 H2135 . . .993(17) ? C2136 H2136 . . .979(11) ? P22 C2211 . . 1.827(16) ? P22 C2221 . . 1.829(14) ? P22 C2231 . . 1.880(12) ? C2211 C2212 . . 1.29(2) ? C2211 C2216 . . 1.44(2) ? C2212 C2213 . . 1.34(3) ? C2212 H2212 . . 1.000(16) ? C2213 C2214 . . 1.38(3) ? C2213 H2213 . . 1.015(18) ? C2214 C2215 . . 1.33(3) ? C2214 H2214 . . 1.00(2) ? C2215 C2216 . . 1.41(3) ? C2215 H2215 . . 1.01(2) ? C2216 H2216 . . 1.018(18) ? C2221 C2222 . . 1.39(2) ? C2221 C2226 . . 1.40(2) ? C2222 C2223 . . 1.37(2) ? C2222 H2222 . . 1.003(18) ? C2223 C2224 . . 1.37(3) ? C2223 H2223 . . .977(19) ? C2224 C2225 . . 1.34(3) ? C2224 H2224 . . .967(17) ? C2225 C2226 . . 1.41(2) ? C2225 H2225 . . 1.05(2) ? C2226 H2226 . . 1.032(17) ? C2231 C2232 . . 1.37(2) ? C2231 C2236 . . 1.458(16) ? C2232 C2233 . . 1.397(18) ? C2232 H2232 . . .996(12) ? C2233 C2234 . . 1.419(19) ? C2233 H2233 . . .990(15) ? C2234 C2235 . . 1.31(2) ? C2234 H2234 . . .995(14) ? C2235 C2236 . . 1.409(19) ? C2235 H2235 . . .978(12) ? C2236 H2236 . . .997(16) ? C201 C202 . . 1.464(17) ? C201 C205 . . 1.37(2) ? C201 H201 . . 1.005(16) ? C202 C203 . . 1.44(2) ? C202 H202 . . .978(14) ? C203 C204 . . 1.40(2) ? C203 H203 . . .994(15) ? C204 C205 . . 1.22(2) ? C204 H204 . . 1.00(2) ? C205 H205 . . .980(13) ? O01 C02 . . 1.32(3) ? O01 C05 . . 1.52(4) ? C02 C03 . . 1.32(4) ? C02 H02a . . .98(2) ? C02 H02b . . .92(3) ? C03 C04 . . 1.54(4) ? C03 H03a . . .99(2) ? C03 H03b . . .98(3) ? C04 C05 . . 1.21(3) ? C04 H04a . . .97(3) ? C04 H04b . . 1.00(2) ? C05 H05a . . .95(3) ? C05 H05b . . .950(19) ? O01' C02' . . 1.21(4) ? O01' C05' . . 1.19(3) ? C02' C03' . . 1.60(3) ? C02' C05' . . 1.93(4) ? C02' H02'a . . .91(3) ? C02' H02'b . . .97(5) ? C03' C04' . . 1.00(4) ? C03' H03'a . . .94(4) ? C03' H03'b . . .98(5) ? C04' C05' . . 1.59(3) ? C04' H04'a . . .98(4) ? C04' H04'b . . .93(3) ? C05' H05'a . . .94(5) ? C05' H05'b . . .92(4) ? 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 P11 Ru1 P12 . . . 101.65(14) ? P11 Ru1 C101 . . . 141.1(4) ? P11 Ru1 C102 . . . 150.0(3) ? P11 Ru1 C103 . . . 113.6(3) ? P11 Ru1 C104 . . . 92.2(3) ? P11 Ru1 C105 . . . 105.0(3) ? P11 Ru1 C1 . . . 86.7(3) ? P12 Ru1 C101 . . . 117.2(4) ? P12 Ru1 C102 . . . 90.9(4) ? P12 Ru1 C103 . . . 99.9(5) ? P12 Ru1 C104 . . . 134.4(5) ? P12 Ru1 C105 . . . 152.1(4) ? P12 Ru1 C1 . . . 89.0(5) ? C101 Ru1 C102 . . . 36.8(6) ? C101 Ru1 C103 . . . 61.2(5) ? C101 Ru1 C104 . . . 60.7(5) ? C101 Ru1 C105 . . . 36.7(5) ? C101 Ru1 C1 . . . 94.2(5) ? C102 Ru1 C103 . . . 36.7(4) ? C102 Ru1 C104 . . . 60.4(5) ? C102 Ru1 C105 . . . 61.6(6) ? C102 Ru1 C1 . . . 121.1(5) ? C103 Ru1 C104 . . . 35.9(6) ? C103 Ru1 C105 . . . 61.7(6) ? C103 Ru1 C1 . . . 155.3(5) ? C104 Ru1 C105 . . . 37.1(6) ? C104 Ru1 C1 . . . 135.5(7) ? C105 Ru1 C1 . . . 100.6(6) ? Ru1 P11 C1111 . . . 121.1(4) ? Ru1 P11 C1121 . . . 108.0(4) ? Ru1 P11 C1131 . . . 117.5(4) ? C1111 P11 C1121 . . . 103.2(7) ? C1111 P11 C1131 . . . 102.2(6) ? C1121 P11 C1131 . . . 102.5(7) ? P11 C1111 C1112 . . . 117.6(11) ? P11 C1111 C1116 . . . 123.6(12) ? C1112 C1111 C1116 . . . 118.8(12) ? C1111 C1112 C1113 . . . 117.8(15) ? C1111 C1112 H1112 . . . 120.6(13) ? C1113 C1112 H1112 . . . 121.6(16) ? C1112 C1113 C1114 . . . 122.3(17) ? C1112 C1113 H1113 . . . 119.9(17) ? C1114 C1113 H1113 . . . 117.8(15) ? C1113 C1114 C1115 . . . 120.0(15) ? C1113 C1114 H1114 . . . 121(2) ? C1115 C1114 H1114 . . . 118.7(18) ? C1114 C1115 C1116 . . . 117.8(17) ? C1114 C1115 H1115 . . . 122.0(16) ? C1116 C1115 H1115 . . . 120.2(18) ? C1111 C1116 C1115 . . . 123.2(17) ? C1111 C1116 H1116 . . . 119.1(14) ? C1115 C1116 H1116 . . . 117.6(17) ? P11 C1121 C1122 . . . 121.7(12) ? P11 C1121 C1126 . . . 122.2(10) ? C1122 C1121 C1126 . . . 115.8(15) ? C1121 C1122 C1123 . . . 118.9(15) ? C1121 C1122 H1122 . . . 120.8(17) ? C1123 C1122 H1122 . . . 120.2(14) ? C1122 C1123 C1124 . . . 122.6(15) ? C1122 C1123 H1123 . . . 118.2(18) ? C1124 C1123 H1123 . . . 119(2) ? C1123 C1124 C1125 . . . 116.3(19) ? C1123 C1124 H1124 . . . 121.0(17) ? C1125 C1124 H1124 . . . 123(2) ? C1124 C1125 C1126 . . . 123.0(17) ? C1124 C1125 H1125 . . . 116.6(18) ? C1126 C1125 H1125 . . . 120.4(15) ? C1121 C1126 C1125 . . . 123.1(14) ? C1121 C1126 H1126 . . . 120.2(16) ? C1125 C1126 H1126 . . . 116.6(16) ? P11 C1131 C1132 . . . 121.1(11) ? P11 C1131 C1136 . . . 122.1(8) ? C1132 C1131 C1136 . . . 116.6(12) ? C1131 C1132 C1133 . . . 118.7(13) ? C1131 C1132 H1132 . . . 118.8(14) ? C1133 C1132 H1132 . . . 122.5(11) ? C1132 C1133 C1134 . . . 124.4(12) ? C1132 C1133 H1133 . . . 118.5(16) ? C1134 C1133 H1133 . . . 117.2(15) ? C1133 C1134 C1135 . . . 118.2(14) ? C1133 C1134 H1134 . . . 122.6(12) ? C1135 C1134 H1134 . . . 119.2(16) ? C1134 C1135 C1136 . . . 118.6(14) ? C1134 C1135 H1135 . . . 120.3(15) ? C1136 C1135 H1135 . . . 121.1(12) ? C1131 C1136 C1135 . . . 123.3(11) ? C1131 C1136 H1136 . . . 117.8(13) ? C1135 C1136 H1136 . . . 118.9(14) ? Ru1 P12 C1211 . . . 125.1(5) ? Ru1 P12 C1221 . . . 115.3(5) ? Ru1 P12 C1231 . . . 111.2(5) ? C1211 P12 C1221 . . . 95.9(6) ? C1211 P12 C1231 . . . 104.0(7) ? C1221 P12 C1231 . . . 102.1(6) ? P12 C1211 C1212 . . . 123.2(11) ? P12 C1211 C1216 . . . 117.8(13) ? C1212 C1211 C1216 . . . 118.6(13) ? C1211 C1212 C1213 . . . 118.9(15) ? C1211 C1212 H1212 . . . 121.3(13) ? C1213 C1212 H1212 . . . 119.7(17) ? C1212 C1213 C1214 . . . 122.6(18) ? C1212 C1213 H1213 . . . 119.7(17) ? C1214 C1213 H1213 . . . 117.7(16) ? C1213 C1214 C1215 . . . 118.2(16) ? C1213 C1214 H1214 . . . 121(2) ? C1215 C1214 H1214 . . . 121(2) ? C1214 C1215 C1216 . . . 118(2) ? C1214 C1215 H1215 . . . 119.3(17) ? C1216 C1215 H1215 . . . 122(2) ? C1211 C1216 C1215 . . . 123(2) ? C1211 C1216 H1216 . . . 119.4(14) ? C1215 C1216 H1216 . . . 117.4(19) ? P12 C1221 C1222 . . . 120.2(11) ? P12 C1221 C1226 . . . 119.4(11) ? C1222 C1221 C1226 . . . 120.3(11) ? C1221 C1222 C1223 . . . 120.3(15) ? C1221 C1222 H1222 . . . 120.6(12) ? C1223 C1222 H1222 . . . 119.1(17) ? C1222 C1223 C1224 . . . 117.8(17) ? C1222 C1223 H1223 . . . 122.8(18) ? C1224 C1223 H1223 . . . 119.4(14) ? C1223 C1224 C1225 . . . 121.9(13) ? C1223 C1224 H1224 . . . 119.3(17) ? C1225 C1224 H1224 . . . 118.8(17) ? C1224 C1225 C1226 . . . 120.7(16) ? C1224 C1225 H1225 . . . 119.9(13) ? C1226 C1225 H1225 . . . 119.4(16) ? C1221 C1226 C1225 . . . 118.9(15) ? C1221 C1226 H1226 . . . 121.2(12) ? C1225 C1226 H1226 . . . 119.9(16) ? P12 C1231 C1232 . . . 126.2(10) ? P12 C1231 C1236 . . . 118.6(9) ? C1232 C1231 C1236 . . . 115.0(13) ? C1231 C1232 C1233 . . . 122.1(12) ? C1231 C1232 H1232 . . . 117.9(15) ? C1233 C1232 H1232 . . . 119.9(12) ? C1232 C1233 C1234 . . . 120.2(13) ? C1232 C1233 H1233 . . . 119.2(14) ? C1234 C1233 H1233 . . . 120.6(17) ? C1233 C1234 C1235 . . . 115.3(16) ? C1233 C1234 H1234 . . . 122.4(15) ? C1235 C1234 H1234 . . . 122.3(14) ? C1234 C1235 C1236 . . . 125.6(13) ? C1234 C1235 H1235 . . . 116.6(17) ? C1236 C1235 H1235 . . . 117.7(13) ? C1231 C1236 C1235 . . . 121.6(11) ? C1231 C1236 H1236 . . . 117.6(14) ? C1235 C1236 H1236 . . . 120.8(12) ? Ru1 C101 C102 . . . 71.9(8) ? Ru1 C101 C105 . . . 71.8(8) ? Ru1 C101 H101 . . . 122.8(11) ? C102 C101 C105 . . . 108.9(13) ? C102 C101 H101 . . . 124.0(14) ? C105 C101 H101 . . . 127.0(18) ? Ru1 C102 C101 . . . 71.3(7) ? Ru1 C102 C103 . . . 71.9(7) ? Ru1 C102 H102 . . . 121.9(11) ? C101 C102 C103 . . . 107.7(13) ? C101 C102 H102 . . . 126.6(13) ? C103 C102 H102 . . . 125.7(17) ? Ru1 C103 C102 . . . 71.4(8) ? Ru1 C103 C104 . . . 70.8(9) ? Ru1 C103 H103 . . . 123.9(10) ? C102 C103 C104 . . . 107.1(14) ? C102 C103 H103 . . . 125.6(15) ? C104 C103 H103 . . . 127.3(12) ? Ru1 C104 C103 . . . 73.3(9) ? Ru1 C104 C105 . . . 72.3(9) ? Ru1 C104 H104 . . . 120.7(10) ? C103 C104 C105 . . . 110.8(12) ? C103 C104 H104 . . . 124.8(17) ? C105 C104 H104 . . . 124.4(18) ? Ru1 C105 C101 . . . 71.6(9) ? Ru1 C105 C104 . . . 70.6(9) ? Ru1 C105 H105 . . . 122.3(11) ? C101 C105 C104 . . . 105.5(15) ? C101 C105 H105 . . . 125.5(15) ? C104 C105 H105 . . . 129.0(13) ? Ru1 C1 C2 . . . 176.9(14) ? C1 C2 C3 . . . 178.1(17) ? C2 C3 C4 . . . 175.2(11) ? C3 C4 Ru2 . . . 169.6(13) ? C4 Ru2 P21 . . . 90.8(3) ? C4 Ru2 P22 . . . 85.8(4) ? C4 Ru2 C201 . . . 92.6(6) ? C4 Ru2 C202 . . . 100.7(6) ? C4 Ru2 C203 . . . 137.2(5) ? C4 Ru2 C204 . . . 150.4(6) ? C4 Ru2 C205 . . . 119.6(6) ? P21 Ru2 P22 . . . 102.72(14) ? P21 Ru2 C201 . . . 117.4(3) ? P21 Ru2 C202 . . . 152.8(4) ? P21 Ru2 C203 . . . 130.5(5) ? P21 Ru2 C204 . . . 97.1(4) ? P21 Ru2 C205 . . . 90.5(3) ? P22 Ru2 C201 . . . 139.9(3) ? P22 Ru2 C202 . . . 102.6(4) ? P22 Ru2 C203 . . . 93.8(5) ? P22 Ru2 C204 . . . 119.8(4) ? P22 Ru2 C205 . . . 151.5(3) ? C201 Ru2 C202 . . . 38.4(5) ? C201 Ru2 C203 . . . 61.3(6) ? C201 Ru2 C204 . . . 58.5(7) ? C201 Ru2 C205 . . . 36.8(6) ? C202 Ru2 C203 . . . 37.6(6) ? C202 Ru2 C204 . . . 61.4(6) ? C202 Ru2 C205 . . . 62.3(5) ? C203 Ru2 C204 . . . 36.5(6) ? C203 Ru2 C205 . . . 59.2(6) ? C204 Ru2 C205 . . . 32.4(6) ? Ru2 P21 C2111 . . . 126.0(4) ? Ru2 P21 C2121 . . . 110.7(5) ? Ru2 P21 C2131 . . . 113.7(4) ? C2111 P21 C2121 . . . 104.6(7) ? C2111 P21 C2131 . . . 96.7(6) ? C2121 P21 C2131 . . . 102.2(6) ? P21 C2111 C2112 . . . 122.8(12) ? P21 C2111 C2116 . . . 119.5(11) ? C2112 C2111 C2116 . . . 117.4(15) ? C2111 C2112 C2113 . . . 118.2(14) ? C2111 C2112 H2112 . . . 120.1(16) ? C2113 C2112 H2112 . . . 121.7(13) ? C2112 C2113 C2114 . . . 122.7(14) ? C2112 C2113 H2113 . . . 116.4(16) ? C2114 C2113 H2113 . . . 120.9(17) ? C2113 C2114 C2115 . . . 119(2) ? C2113 C2114 H2114 . . . 119.8(16) ? C2115 C2114 H2114 . . . 121(2) ? C2114 C2115 C2116 . . . 120(2) ? C2114 C2115 H2115 . . . 118(2) ? C2116 C2115 H2115 . . . 121.2(16) ? C2111 C2116 C2115 . . . 122.3(14) ? C2111 C2116 H2116 . . . 118.2(18) ? C2115 C2116 H2116 . . . 119.5(18) ? P21 C2121 C2122 . . . 123.4(12) ? P21 C2121 C2126 . . . 119.5(12) ? C2122 C2121 C2126 . . . 116.3(15) ? C2121 C2122 C2123 . . . 124.1(16) ? C2121 C2122 H2122 . . . 116.9(18) ? C2123 C2122 H2122 . . . 119(2) ? C2122 C2123 C2124 . . . 118(2) ? C2122 C2123 H2123 . . . 122.4(19) ? C2124 C2123 H2123 . . . 119(2) ? C2123 C2124 C2125 . . . 121(2) ? C2123 C2124 H2124 . . . 122(2) ? C2125 C2124 H2124 . . . 117.2(17) ? C2124 C2125 C2126 . . . 119.5(16) ? C2124 C2125 H2125 . . . 123(2) ? C2126 C2125 H2125 . . . 118(2) ? C2121 C2126 C2125 . . . 120.8(16) ? C2121 C2126 H2126 . . . 118.5(15) ? C2125 C2126 H2126 . . . 120.6(14) ? P21 C2131 C2132 . . . 118.4(11) ? P21 C2131 C2136 . . . 120.3(8) ? C2132 C2131 C2136 . . . 121.1(11) ? C2131 C2132 C2133 . . . 115.9(14) ? C2131 C2132 H2132 . . . 121.6(12) ? C2133 C2132 H2132 . . . 122.6(13) ? C2132 C2133 C2134 . . . 122.3(13) ? C2132 C2133 H2133 . . . 120.4(18) ? C2134 C2133 H2133 . . . 117.3(15) ? C2133 C2134 C2135 . . . 121.8(13) ? C2133 C2134 H2134 . . . 121.4(14) ? C2135 C2134 H2134 . . . 116.8(16) ? C2134 C2135 C2136 . . . 115.8(15) ? C2134 C2135 H2135 . . . 122.8(14) ? C2136 C2135 H2135 . . . 121.4(13) ? C2131 C2136 C2135 . . . 122.9(11) ? C2131 C2136 H2136 . . . 119.3(12) ? C2135 C2136 H2136 . . . 117.8(14) ? Ru2 P22 C2211 . . . 122.7(4) ? Ru2 P22 C2221 . . . 119.9(5) ? Ru2 P22 C2231 . . . 106.7(5) ? C2211 P22 C2221 . . . 100.5(7) ? C2211 P22 C2231 . . . 101.3(6) ? C2221 P22 C2231 . . . 102.7(5) ? P22 C2211 C2212 . . . 126.7(13) ? P22 C2211 C2216 . . . 115.3(12) ? C2212 C2211 C2216 . . . 118.0(16) ? C2211 C2212 C2213 . . . 123.9(16) ? C2211 C2212 H2212 . . . 120.3(18) ? C2213 C2212 H2212 . . . 115.8(17) ? C2212 C2213 C2214 . . . 120.5(18) ? C2212 C2213 H2213 . . . 122.4(17) ? C2214 C2213 H2213 . . . 117(2) ? C2213 C2214 C2215 . . . 118(2) ? C2213 C2214 H2214 . . . 122(2) ? C2215 C2214 H2214 . . . 120(2) ? C2214 C2215 C2216 . . . 121.5(19) ? C2214 C2215 H2215 . . . 119(2) ? C2216 C2215 H2215 . . . 119(2) ? C2211 C2216 C2215 . . . 117.3(16) ? C2211 C2216 H2216 . . . 120.6(18) ? C2215 C2216 H2216 . . . 122.1(16) ? P22 C2221 C2222 . . . 123.4(12) ? P22 C2221 C2226 . . . 118.1(11) ? C2222 C2221 C2226 . . . 118.5(13) ? C2221 C2222 C2223 . . . 120.6(17) ? C2221 C2222 H2222 . . . 118.8(14) ? C2223 C2222 H2222 . . . 120.6(16) ? C2222 C2223 C2224 . . . 119.8(17) ? C2222 C2223 H2223 . . . 123(2) ? C2224 C2223 H2223 . . . 117.1(17) ? C2223 C2224 C2225 . . . 122.0(16) ? C2223 C2224 H2224 . . . 123(2) ? C2225 C2224 H2224 . . . 115(2) ? C2224 C2225 C2226 . . . 119.0(19) ? C2224 C2225 H2225 . . . 123.6(16) ? C2226 C2225 H2225 . . . 117.5(17) ? C2221 C2226 C2225 . . . 119.8(16) ? C2221 C2226 H2226 . . . 118.8(13) ? C2225 C2226 H2226 . . . 121.4(18) ? P22 C2231 C2232 . . . 121.5(8) ? P22 C2231 C2236 . . . 117.9(10) ? C2232 C2231 C2236 . . . 120.5(11) ? C2231 C2232 C2233 . . . 121.0(11) ? C2231 C2232 H2232 . . . 119.5(11) ? C2233 C2232 H2232 . . . 119.5(13) ? C2232 C2233 C2234 . . . 117.4(14) ? C2232 C2233 H2233 . . . 120.6(12) ? C2234 C2233 H2233 . . . 122.0(13) ? C2233 C2234 C2235 . . . 122.8(13) ? C2233 C2234 H2234 . . . 117.8(15) ? C2235 C2234 H2234 . . . 119.4(13) ? C2234 C2235 C2236 . . . 122.1(12) ? C2234 C2235 H2235 . . . 118.6(13) ? C2236 C2235 H2235 . . . 119.3(15) ? C2231 C2236 C2235 . . . 116.3(13) ? C2231 C2236 H2236 . . . 121.2(11) ? C2235 C2236 H2236 . . . 122.5(12) ? Ru2 C201 C202 . . . 70.6(10) ? Ru2 C201 C205 . . . 65.1(11) ? Ru2 C201 H201 . . . 125.2(14) ? C202 C201 C205 . . . 103.6(13) ? C202 C201 H201 . . . 127.6(15) ? C205 C201 H201 . . . 128.7(13) ? Ru2 C202 C201 . . . 71.1(9) ? Ru2 C202 C203 . . . 71.8(9) ? Ru2 C202 H202 . . . 123.5(14) ? C201 C202 C203 . . . 103.5(13) ? C201 C202 H202 . . . 127.9(15) ? C203 C202 H202 . . . 128.6(13) ? Ru2 C203 C202 . . . 70.6(9) ? Ru2 C203 C204 . . . 72.0(10) ? Ru2 C203 H203 . . . 120.2(17) ? C202 C203 C204 . . . 106.7(13) ? C202 C203 H203 . . . 124.2(15) ? C204 C203 H203 . . . 129.0(17) ? Ru2 C204 C203 . . . 71.5(12) ? Ru2 C204 C205 . . . 65.7(13) ? Ru2 C204 H204 . . . 125.1(15) ? C203 C204 C205 . . . 108.7(17) ? C203 C204 H204 . . . 123.7(15) ? C205 C204 H204 . . . 127.5(14) ? Ru2 C205 C201 . . . 78.1(12) ? Ru2 C205 C204 . . . 81.9(14) ? Ru2 C205 H205 . . . 114.9(13) ? C201 C205 C204 . . . 115.6(13) ? C201 C205 H205 . . . 121.6(13) ? C204 C205 H205 . . . 122.3(16) ? C02 O01 C05 . . . 107.2(18) ? O01 C02 C03 . . . 107(2) ? O01 C02 H02a . . . 112(2) ? O01 C02 H02b . . . 114(2) ? C03 C02 H02a . . . 105(2) ? C03 C02 H02b . . . 110(3) ? H02a C02 H02b . . . 109(2) ? C02 C03 C04 . . . 107(2) ? C02 C03 H03a . . . 112(2) ? C02 C03 H03b . . . 109(3) ? C04 C03 H03a . . . 112(3) ? C04 C03 H03b . . . 112.6(19) ? H03a C03 H03b . . . 104(2) ? C03 C04 C05 . . . 107(3) ? C03 C04 H04a . . . 110(2) ? C03 C04 H04b . . . 108(3) ? C05 C04 H04a . . . 115(3) ? C05 C04 H04b . . . 113(2) ? H04a C04 H04b . . . 103(3) ? O01 C05 C04 . . . 107(2) ? O01 C05 H05a . . . 117(3) ? O01 C05 H05b . . . 115(2) ? C04 C05 H05a . . . 103(3) ? C04 C05 H05b . . . 104(3) ? H05a C05 H05b . . . 109(2) ? C02' O01' C05' . . . 107(2) ? O01' C02' C03' . . . 107(2) ? O01' C02' C05' . . . 36.3(12) ? O01' C02' H02'a . . . 109(4) ? O01' C02' H02'b . . . 108(3) ? C03' C02' C05' . . . 72.9(13) ? C03' C02' H02'a . . . 112(3) ? C03' C02' H02'b . . . 109(4) ? C05' C02' H02'a . . . 134(4) ? C05' C02' H02'b . . . 109(3) ? H02'a C02' H02'b . . . 112(3) ? C02' C03' C04' . . . 107.0(19) ? C02' C03' H03'a . . . 107(3) ? C02' C03' H03'b . . . 107(4) ? C04' C03' H03'a . . . 117(6) ? C04' C03' H03'b . . . 110(4) ? H03'a C03' H03'b . . . 107.5(19) ? C03' C04' C05' . . . 107(2) ? C03' C04' H04'a . . . 103(4) ? C03' C04' H04'b . . . 109(4) ? C05' C04' H04'a . . . 113(3) ? C05' C04' H04'b . . . 116(3) ? H04'a C04' H04'b . . . 109(2) ? O01' C05' C02' . . . 37.0(15) ? O01' C05' C04' . . . 107.9(17) ? O01' C05' H05'a . . . 114(4) ? O01' C05' H05'b . . . 119(4) ? C02' C05' C04' . . . 73.1(14) ? C02' C05' H05'a . . . 134(3) ? C02' C05' H05'b . . . 113(4) ? C04' C05' H05'a . . . 100(3) ? C04' C05' H05'b . . . 99(3) ? H05'a C05' H05'b . . . 113(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 C1121 3.345(12) . . ? Ru1 C1221 3.497(13) . . ? Ru1 C1231 3.338(17) . . ? Ru1 C2 3.192(14) . . ? Ru1 H1136 3.1014(15) . . ? Ru1 H1226 3.0473(13) . . ? Ru1 H101 2.8807(14) . . ? Ru1 H102 2.8878(14) . . ? Ru1 H103 2.9223(18) . . ? Ru1 H104 2.854(2) . . ? Ru1 H105 2.8877(15) . . ? P11 C1112 2.789(15) . . ? P11 C1116 2.813(16) . . ? P11 C1122 2.828(17) . . ? P11 C1126 2.799(18) . . ? P11 C1132 2.859(13) . . ? P11 C1136 2.779(16) . . ? P11 P12 3.550(5) . . ? P11 C104 3.255(13) . . ? P11 C1 2.960(12) . . ? P11 H1112 2.878(4) . . ? P11 H1116 2.924(4) . . ? P11 H1122 2.969(4) . . ? P11 H1126 2.919(5) . . ? P11 H1132 2.960(3) . . ? P11 H1136 2.853(4) . . ? C1111 C1113 2.40(2) . . ? C1111 C1114 2.78(2) . . ? C1111 C1115 2.41(2) . . ? C1111 C1121 2.86(2) . . ? C1111 C1131 2.84(2) . . ? C1111 H1112 2.104(16) . . ? C1111 H1116 2.034(16) . . ? C1112 C1114 2.41(2) . . ? C1112 C1115 2.80(3) . . ? C1112 C1116 2.38(3) . . ? C1112 H1113 2.070(14) . . ? C1113 C1115 2.38(3) . . ? C1113 C1116 2.71(3) . . ? C1113 H1112 2.085(15) . . ? C1113 H1114 2.060(16) . . ? C1114 C1116 2.38(2) . . ? C1114 H1113 2.03(2) . . ? C1114 H1115 2.09(2) . . ? C1115 H1114 2.047(18) . . ? C1115 H1116 2.062(18) . . ? C1116 H1115 2.084(15) . . ? C1121 C1123 2.45(2) . . ? C1121 C1124 2.85(3) . . ? C1121 C1125 2.40(2) . . ? C1121 C1131 2.83(2) . . ? C1121 H1122 2.129(13) . . ? C1121 H1126 2.058(14) . . ? C1122 C1124 2.45(3) . . ? C1122 C1125 2.74(2) . . ? C1122 C1126 2.36(2) . . ? C1122 H1123 2.089(16) . . ? C1123 C1125 2.31(2) . . ? C1123 C1126 2.70(2) . . ? C1123 H1122 2.13(2) . . ? C1123 H1124 2.06(2) . . ? C1124 C1126 2.39(3) . . ? C1124 H1123 2.05(2) . . ? C1124 H1125 2.005(19) . . ? C1125 H1124 2.066(17) . . ? C1125 H1126 2.011(17) . . ? C1126 H1116 2.631(17) . . ? C1126 H1125 2.046(17) . . ? C1131 C1133 2.439(17) . . ? C1131 C1134 2.83(2) . . ? C1131 C1135 2.43(2) . . ? C1131 H1112 2.636(14) . . ? C1131 H1122 2.504(15) . . ? C1131 H1132 2.132(11) . . ? C1131 H1136 2.011(12) . . ? C1132 C1134 2.39(2) . . ? C1132 C1135 2.78(2) . . ? C1132 C1136 2.393(17) . . ? C1132 H1122 2.530(17) . . ? C1132 H1133 2.031(13) . . ? C1133 C1135 2.36(2) . . ? C1133 C1136 2.727(16) . . ? C1133 H1132 2.090(18) . . ? C1133 H1134 2.042(18) . . ? C1134 C1136 2.434(17) . . ? C1134 H1133 1.978(16) . . ? C1134 H1135 2.107(14) . . ? C1135 H1134 2.096(13) . . ? C1135 H1136 2.072(14) . . ? C1136 H1135 2.098(15) . . ? C1136 H1236 2.676(15) . . ? P12 C1212 2.829(16) . . ? P12 C1216 2.737(15) . . ? P12 C1222 2.806(14) . . ? P12 C1226 2.809(13) . . ? P12 C1232 2.827(16) . . ? P12 C1236 2.754(15) . . ? P12 C102 3.218(15) . . ? P12 C1 3.001(17) . . ? P12 H1212 2.979(4) . . ? P12 H1216 2.800(4) . . ? P12 H1222 2.912(4) . . ? P12 H1226 2.919(4) . . ? P12 H1232 2.969(4) . . ? P12 H1236 2.823(4) . . ? C1211 C1213 2.38(2) . . ? C1211 C1214 2.78(2) . . ? C1211 C1215 2.39(2) . . ? C1211 C1221 2.739(15) . . ? C1211 C1231 2.828(18) . . ? C1211 H1212 2.076(17) . . ? C1211 H1216 2.028(16) . . ? C1212 C1214 2.40(2) . . ? C1212 C1215 2.76(3) . . ? C1212 C1216 2.34(3) . . ? C1212 H1213 2.078(15) . . ? C1213 C1215 2.36(3) . . ? C1213 C1216 2.69(3) . . ? C1213 H1212 2.074(16) . . ? C1213 H1214 2.046(16) . . ? C1214 C1216 2.38(3) . . ? C1214 H1213 2.02(2) . . ? C1214 H1215 2.08(2) . . ? C1215 H1214 2.10(2) . . ? C1215 H1216 2.03(2) . . ? C1215 H2115 2.657(19) . . ? C1216 H1215 2.083(15) . . ? C1221 C1223 2.41(2) . . ? C1221 C1224 2.746(17) . . ? C1221 C1225 2.396(18) . . ? C1221 C1231 2.81(2) . . ? C1221 H1222 2.071(16) . . ? C1221 H1226 2.091(16) . . ? C1221 H1232 2.634(14) . . ? C1222 C1224 2.39(2) . . ? C1222 C1225 2.75(2) . . ? C1222 C1226 2.39(3) . . ? C1222 H1223 2.123(14) . . ? C1222 H1232 2.585(15) . . ? C1223 C1225 2.38(3) . . ? C1223 C1226 2.78(3) . . ? C1223 H1222 2.093(16) . . ? C1223 H1224 2.041(17) . . ? C1224 C1226 2.37(2) . . ? C1224 H1223 2.068(19) . . ? C1224 H1225 2.02(2) . . ? C1225 H1224 1.987(15) . . ? C1225 H1226 2.084(14) . . ? C1226 H1225 2.074(13) . . ? C1231 C1233 2.44(2) . . ? C1231 C1234 2.87(2) . . ? C1231 C1235 2.42(2) . . ? C1231 H1212 2.614(14) . . ? C1231 H1232 2.072(10) . . ? C1231 H1236 2.094(10) . . ? C1232 C1234 2.47(2) . . ? C1232 C1235 2.742(18) . . ? C1232 C1236 2.408(15) . . ? C1232 H1233 2.041(15) . . ? C1233 C1235 2.382(17) . . ? C1233 C1236 2.761(18) . . ? C1233 H1232 2.066(18) . . ? C1233 H1234 2.156(17) . . ? C1234 C1236 2.38(2) . . ? C1234 H1233 2.136(13) . . ? C1234 H1235 1.986(14) . . ? C1235 H1234 2.042(16) . . ? C1235 H1236 2.021(17) . . ? C1236 H1136 2.690(15) . . ? C1236 H1212 2.599(14) . . ? C1236 H1235 1.979(14) . . ? C101 C103 2.28(2) . . ? C101 C104 2.244(18) . . ? C101 H102 2.155(18) . . ? C101 H105 2.139(16) . . ? C102 C104 2.241(19) . . ? C102 C105 2.29(2) . . ? C102 H101 2.120(17) . . ? C102 H103 2.152(14) . . ? C103 C105 2.30(3) . . ? C103 H102 2.145(13) . . ? C103 H104 2.110(15) . . ? C104 H103 2.13(2) . . ? C104 H105 2.180(19) . . ? C105 H101 2.141(13) . . ? C105 H104 2.144(15) . . ? C1 C3 2.57(2) . . ? C1 H1126 2.532(14) . . ? C1 H1216 2.536(15) . . ? C1 H1226 2.620(11) . . ? C2 C4 2.63(2) . . ? C2 H1126 2.673(13) . . ? C2 H1216 2.582(16) . . ? C3 Ru2 3.244(15) . . ? C3 H2232 2.590(10) . . ? C4 P21 3.067(14) . . ? C4 P22 2.928(13) . . ? C4 H2136 2.568(12) . . ? C4 H2232 2.564(11) . . ? Ru2 C2121 3.380(13) . . ? Ru2 C2131 3.490(10) . . ? Ru2 C2231 3.350(11) . . ? Ru2 H2136 2.9807(13) . . ? Ru2 H2226 3.0677(19) . . ? Ru2 H201 2.9276(17) . . ? Ru2 H202 2.8818(14) . . ? Ru2 H203 2.8710(14) . . ? Ru2 H204 2.9346(15) . . ? Ru2 H205 2.6353(17) . . ? P21 C2112 2.862(16) . . ? P21 C2116 2.74(2) . . ? P21 C2122 2.80(2) . . ? P21 C2126 2.772(16) . . ? P21 C2132 2.827(12) . . ? P21 C2136 2.792(14) . . ? P21 P22 3.572(4) . . ? P21 C205 3.099(17) . . ? P21 H2112 2.999(4) . . ? P21 H2116 2.800(5) . . ? P21 H2122 2.878(4) . . ? P21 H2126 2.860(4) . . ? P21 H2132 2.933(3) . . ? P21 H2136 2.859(4) . . ? P21 H205 2.907(5) . . ? C2111 C2113 2.44(2) . . ? C2111 C2114 2.80(3) . . ? C2111 C2115 2.39(3) . . ? C2111 C2121 2.87(2) . . ? C2111 C2131 2.76(2) . . ? C2111 H2112 2.123(14) . . ? C2111 H2116 2.002(14) . . ? C2112 C2114 2.40(3) . . ? C2112 C2115 2.74(3) . . ? C2112 C2116 2.36(2) . . ? C2112 H2113 2.061(16) . . ? C2113 C2115 2.31(2) . . ? C2113 C2116 2.71(2) . . ? C2113 H2112 2.124(18) . . ? C2113 H2114 2.027(18) . . ? C2114 C2116 2.40(2) . . ? C2114 H2113 2.027(18) . . ? C2114 H2115 2.040(17) . . ? C2115 H1215 2.641(19) . . ? C2115 H2114 2.084(19) . . ? C2115 H2116 2.07(2) . . ? C2116 H2115 2.09(2) . . ? C2121 C2123 2.39(3) . . ? C2121 C2124 2.76(3) . . ? C2121 C2125 2.41(2) . . ? C2121 C2131 2.86(2) . . ? C2121 H2112 2.623(16) . . ? C2121 H2122 2.026(14) . . ? C2121 H2126 2.086(13) . . ? C2122 C2124 2.33(3) . . ? C2122 C2125 2.70(2) . . ? C2122 C2126 2.34(2) . . ? C2122 H2123 2.06(2) . . ? C2123 C2125 2.37(3) . . ? C2123 C2126 2.73(3) . . ? C2123 H2122 2.03(2) . . ? C2123 H2124 2.07(2) . . ? C2124 C2126 2.36(3) . . ? C2124 H2123 2.060(19) . . ? C2124 H2125 2.08(2) . . ? C2125 H2124 2.00(2) . . ? C2125 H2126 2.10(2) . . ? C2126 H2112 2.544(17) . . ? C2126 H2125 2.059(15) . . ? C2131 C2133 2.393(16) . . ? C2131 C2134 2.746(18) . . ? C2131 C2135 2.41(2) . . ? C2131 H2122 2.623(16) . . ? C2131 H2132 2.114(13) . . ? C2131 H2136 2.004(13) . . ? C2132 C2134 2.41(2) . . ? C2132 C2135 2.83(2) . . ? C2132 C2136 2.39(2) . . ? C2132 H2133 2.075(12) . . ? C2133 C2135 2.39(2) . . ? C2133 C2136 2.720(18) . . ? C2133 H2132 2.130(17) . . ? C2133 H2134 2.034(18) . . ? C2134 C2136 2.379(17) . . ? C2134 H2133 1.967(17) . . ? C2134 H2135 2.112(16) . . ? C2135 H2134 2.054(13) . . ? C2135 H2136 2.053(13) . . ? C2136 H2135 2.101(14) . . ? P22 C2212 2.80(2) . . ? P22 C2216 2.77(2) . . ? P22 C2222 2.844(15) . . ? P22 C2226 2.775(16) . . ? P22 C2232 2.844(14) . . ? P22 C2236 2.868(11) . . ? P22 H2212 2.947(4) . . ? P22 H2216 2.852(4) . . ? P22 H2222 2.955(4) . . ? P22 H2226 2.846(4) . . ? P22 H2232 2.935(4) . . ? P22 H2236 2.967(3) . . ? C2211 C2213 2.32(3) . . ? C2211 C2214 2.77(3) . . ? C2211 C2215 2.43(3) . . ? C2211 C2221 2.81(2) . . ? C2211 C2231 2.87(2) . . ? C2211 H2212 1.990(16) . . ? C2211 H2216 2.150(16) . . ? C2212 C2214 2.36(3) . . ? C2212 C2215 2.70(3) . . ? C2212 C2216 2.34(2) . . ? C2212 H2213 2.074(19) . . ? C2213 C2215 2.32(3) . . ? C2213 C2216 2.72(3) . . ? C2213 H2212 2.00(2) . . ? C2213 H2214 2.08(2) . . ? C2214 C2216 2.39(3) . . ? C2214 H2213 2.05(2) . . ? C2214 H2215 2.03(2) . . ? C2215 H2214 2.02(2) . . ? C2215 H2216 2.13(2) . . ? C2216 C2221 2.98(2) . . ? C2216 H2215 2.099(19) . . ? C2221 C2223 2.39(2) . . ? C2221 C2224 2.75(2) . . ? C2221 C2225 2.43(2) . . ? C2221 C2231 2.90(2) . . ? C2221 H2216 2.570(14) . . ? C2221 H2222 2.071(15) . . ? C2221 H2226 2.098(16) . . ? C2221 H2236 2.499(11) . . ? C2222 C2224 2.36(3) . . ? C2222 C2225 2.76(3) . . ? C2222 C2226 2.40(3) . . ? C2222 H2223 2.066(15) . . ? C2222 H2236 2.562(16) . . ? C2223 C2225 2.37(3) . . ? C2223 C2226 2.75(3) . . ? C2223 H2222 2.065(18) . . ? C2223 H2224 2.06(2) . . ? C2224 C2226 2.37(2) . . ? C2224 H2223 2.01(2) . . ? C2224 H2225 2.11(2) . . ? C2225 H2224 1.957(17) . . ? C2225 H2226 2.134(17) . . ? C2226 H2225 2.105(16) . . ? C2231 C2233 2.41(2) . . ? C2231 C2234 2.755(18) . . ? C2231 C2235 2.434(15) . . ? C2231 H2232 2.050(13) . . ? C2231 H2236 2.150(13) . . ? C2232 C2234 2.407(17) . . ? C2232 C2235 2.775(18) . . ? C2232 C2236 2.45(2) . . ? C2232 H2212 2.576(17) . . ? C2232 H2233 2.084(13) . . ? C2233 C2235 2.40(2) . . ? C2233 C2236 2.83(2) . . ? C2233 H2232 2.078(12) . . ? C2233 H2234 2.079(13) . . ? C2234 C2236 2.38(2) . . ? C2234 H2233 2.117(15) . . ? C2234 H2235 1.972(16) . . ? C2235 H2234 1.994(16) . . ? C2235 H2236 2.118(15) . . ? C2236 H2235 2.071(11) . . ? C201 C203 2.28(2) . . ? C201 C204 2.19(3) . . ? C201 H202 2.204(13) . . ? C201 H205 2.057(15) . . ? C202 C204 2.28(2) . . ? C202 C205 2.23(2) . . ? C202 H201 2.224(13) . . ? C202 H203 2.161(15) . . ? C203 C205 2.13(2) . . ? C203 H202 2.188(17) . . ? C203 H204 2.126(17) . . ? C204 H203 2.172(13) . . ? C204 H205 1.927(13) . . ? C205 H201 2.143(14) . . ? C205 H204 1.986(14) . . ? O01 C03 2.12(3) . . ? O01 C04 2.21(3) . . ? O01 H02a 1.92(2) . . ? O01 H02b 1.89(3) . . ? O01 H03b 2.652(18) . . ? O01 H05a 2.13(3) . . ? O01 H05b 2.11(3) . . ? C02 C04 2.30(4) . . ? C02 C05 2.29(3) . . ? C02 H03a 1.92(2) . . ? C02 H03b 1.88(2) . . ? C03 C05 2.22(3) . . ? C03 H02a 1.83(2) . . ? C03 H02b 1.85(3) . . ? C03 H04a 2.08(4) . . ? C03 H04b 2.09(3) . . ? C04 H03a 2.12(3) . . ? C04 H03b 2.12(3) . . ? C04 H05a 1.69(3) . . ? C04 H05b 1.71(2) . . ? C05 H04a 1.85(2) . . ? C05 H04b 1.85(3) . . ? O01' C03' 2.27(2) . . ? O01' C04' 2.26(2) . . ? O01' H02'a 1.737(17) . . ? O01' H02'b 1.77(3) . . ? O01' H05'a 1.79(2) . . ? O01' H05'b 1.828(18) . . ? C02' C04' 2.11(3) . . ? C02' H03'a 2.08(3) . . ? C02' H03'b 2.11(3) . . ? C02' H05'a 2.66(3) . . ? C02' H05'b 2.44(2) . . ? C03' C05' 2.11(3) . . ? C03' H02'a 2.11(3) . . ? C03' H02'b 2.12(4) . . ? C03' H04'a 1.54(5) . . ? C03' H04'b 1.56(3) . . ? C03' H05'a 2.68(3) . . ? C03' H05'b 2.544(18) . . ? C04' H02'b 2.66(3) . . ? C04' H03'a 1.65(2) . . ? C04' H03'b 1.62(3) . . ? C04' H05'a 1.98(3) . . ? C04' H05'b 1.97(2) . . ? C05' H02'a 2.64(2) . . ? C05' H02'b 2.42(4) . . ? C05' H04'a 2.17(3) . . ? C05' H04'b 2.17(2) . . ? H1113 H1114 2.3426(8) . . ? H1114 H1115 2.3847(8) . . ? H1115 H1116 2.3674(11) . . ? H1116 H1126 2.3619(8) . . ? H1123 H1124 2.3629(7) . . ? H1124 H1125 2.3339(9) . . ? H1125 H1126 2.3064(8) . . ? H1132 H1133 2.3784(8) . . ? H1133 H1134 2.3113(8) . . ? H1133 H2135 2.2864(10) . '3 666' ? H1135 H1136 2.3976(8) . . ? H1136 H103 2.3354(7) . . ? H1212 H1213 2.3823(10) . . ? H1213 H1214 2.3314(9) . . ? H1215 H1216 2.3610(10) . . ? H1215 H2115 1.7666(10) . . ? H1223 H1224 2.3502(8) . . ? H1224 H1225 2.2940(8) . . ? H1225 H1226 2.3836(7) . . ? H1232 H1233 2.3535(8) . . ? H1234 H1235 2.3064(9) . . ? H1235 H1236 2.2868(8) . . ? H105 H05a 2.3781(8) . . ? H2112 H2113 2.3876(6) . . ? H2113 H2114 2.3400(7) . . ? H2114 H2115 2.3711(13) . . ? H2115 H2116 2.3985(7) . . ? H2122 H2123 2.3714(9) . . ? H2123 H2124 2.3835(10) . . ? H2123 H03a 2.0773(7) . '2 655' ? H2124 H2125 2.3515(10) . . ? H2125 H2126 2.3725(9) . . ? H2133 H2134 2.2905(13) . . ? H2134 H2135 2.3909(7) . . ? H2135 H2136 2.3800(7) . . ? H2212 H2213 2.3258(7) . . ? H2212 H2232 2.1420(6) . . ? H2213 H2214 2.3732(12) . . ? H2214 H2215 2.3289(9) . . ? H2214 H04'a 2.2892(8) . 2 ? H2223 H2224 2.3431(8) . . ? H2224 H2225 2.3269(9) . . ? H2232 H2233 2.3928(7) . . ? H2234 H2235 2.2628(13) . . ? H204 H205 2.3463(8) . . ? H02a H02b 1.5512(5) . . ? H02a H03a 1.9764(11) . . ? H02b H03a 2.3865(8) . . ? H02b H03b 1.9762(10) . . ? H03a H03b 1.5514(5) . . ? H03a H04a 2.2419(9) . . ? H03b H04b 2.2421(8) . . ? H04a H04b 1.5513(5) . . ? H04a H05a 1.8352(8) . . ? H04a H05b 2.3789(7) . . ? H04b H05b 1.8351(8) . . ? H05a H05b 1.5512(5) . . ? H02'a H02'b 1.5515(5) . . ? H02'a H03'a 2.2167(8) . . ? H02'b H02'b 2.3045(8) . '3 565' ? H02'b H03'b 2.2169(8) . . ? H03'a H03'b 1.5513(6) . . ? H03'a H04'a 1.6436(6) . . ? H03'a H04'b 2.2360(7) . . ? H03'b H04'a 2.2809(6) . . ? H03'b H04'b 1.6434(6) . . ? H04'a H04'b 1.5513(6) . . ? H04'a H05'a 2.1566(13) . . ? H04'b H05'b 2.1561(12) . . ? H05'a H05'b 1.5516(5) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 3256 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 13 0 0 -13 0 0 0 6 0 0 -6 0 0 0 16 0 0 -16 10 0 -10 -10 0 10 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 20 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min -27 _reflns_limit_l_max 26 _reflns_number_observed 14092 _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_av_sigmaI/netI .12 _diffrn_reflns_theta_min 2.3 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'single counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type block _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .150 _refine_ls_wR_factor_all .090 _refine_ls_goodness_of_fit_all 2.135 _refine_ls_shift/su_mean .0061 data_br529 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C86.8 H73.3 O.8 P4 Ru2' _chemical_formula_moiety ? _chemical_formula_weight 1455.2 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P_c_c_a _symmetry_space_group_name_Hall -p_2a_2ac loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,+z 1/2+x,-y,1/2-z -x,+y,1/2-z -x,-y,-z 1/2+x,+y,-z 1/2-x,+y,1/2+z +x,-y,1/2+z _cell_length_a 21.542(6) _cell_length_b 11.463(3) _cell_length_c 29.377(15) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 7254(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.331 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 15.4 _cell_measurement_theta_max 19.2 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .551 _exptl_crystal_description fragment _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.16 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min .83 _exptl_absorpt_correction_T_max .92 _diffrn_reflns_number 6402 _reflns_number_total 6402 _reflns_Friedel_coverage ? _reflns_number_gt ? _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 25 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 34 _diffrn_standards_number 10 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 3600 #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F #<< use NfA code _refine_ls_R_factor_gt .058 _refine_ls_wR_factor_ref .053 _refine_ls_goodness_of_fit_ref 1.767 _refine_ls_number_reflns 2457 _refine_ls_number_parameters 424 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref #<< use NfA code _refine_ls_shift/su_max .098 _refine_diff_density_min -1.23 _refine_diff_density_max 1.65 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 346.8 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 2.8 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 16 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 296 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 8 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru .56943(4) .38869(8) .37227(3) .0439(5) Uani ? ? 1.00000 ? ? P1 .63289(15) .2314(3) .36198(10) .043(2) Uani ? ? 1.00000 ? ? C111 .6827(6) .2107(9) .4118(4) .048(8) Uani ? ? 1.00000 ? ? C112 .6591(5) .1590(10) .4503(5) .054(9) Uani ? ? 1.00000 ? ? C113 .6928(7) .1540(13) .4901(5) .077(12) Uani ? ? 1.00000 ? ? C114 .7512(8) .2032(14) .4918(5) .084(13) Uani ? ? 1.00000 ? ? C115 .7761(6) .2544(13) .4537(6) .078(11) Uani ? ? 1.00000 ? ? C116 .7436(6) .2587(11) .4137(4) .057(9) Uani ? ? 1.00000 ? ? C121 .6887(6) .2471(11) .3144(4) .055(9) Uani ? ? 1.00000 ? ? C122 .7353(7) .1639(12) .3080(4) .065(10) Uani ? ? 1.00000 ? ? C123 .7749(7) .1720(14) .2722(5) .091(13) Uani ? ? 1.00000 ? ? C124 .7691(7) .2613(16) .2414(5) .092(13) Uani ? ? 1.00000 ? ? C125 .7226(8) .3433(12) .2466(5) .089(12) Uani ? ? 1.00000 ? ? C126 .6830(6) .3373(11) .2834(4) .064(9) Uani ? ? 1.00000 ? ? C131 .6066(6) .0850(10) .3488(4) .050(8) Uani ? ? 1.00000 ? ? C132 .5672(8) .0715(11) .3130(5) .098(12) Uani ? ? 1.00000 ? ? C133 .5500(9) -.0412(14) .2999(6) .140(16) Uani ? ? 1.00000 ? ? C134 .5695(8) -.1358(12) .3208(5) .097(13) Uani ? ? 1.00000 ? ? C135 .6098(7) -.1254(12) .3526(4) .065(10) Uani ? ? 1.00000 ? ? C136 .6286(6) -.0153(11) .3700(5) .059(9) Uani ? ? 1.00000 ? ? P2 .48002(16) .3043(3) .39922(11) .052(2) Uani ? ? 1.00000 ? ? C211 .4799(6) .2510(10) .4579(4) .052(9) Uani ? ? 1.00000 ? ? C212 .4326(7) .1880(12) .4767(4) .075(10) Uani ? ? 1.00000 ? ? C213 .4343(7) .1492(13) .5211(5) .084(11) Uani ? ? 1.00000 ? ? C214 .4836(8) .1748(12) .5482(5) .075(11) Uani ? ? 1.00000 ? ? C215 .5303(7) .2392(12) .5302(5) .070(10) Uani ? ? 1.00000 ? ? C216 .5300(6) .2769(10) .4857(4) .055(9) Uani ? ? 1.00000 ? ? C221 .4180(5) .4173(11) .4019(4) .056(9) Uani ? ? 1.00000 ? ? C222 .4060(6) .4827(13) .3615(5) .078(12) Uani ? ? 1.00000 ? ? C223 .3623(8) .5668(14) .3630(5) .094(13) Uani ? ? 1.00000 ? ? C224 .3275(8) .5883(16) .4012(7) .110(15) Uani ? ? 1.00000 ? ? C225 .3394(7) .5269(16) .4389(6) .096(14) Uani ? ? 1.00000 ? ? C226 .3847(7) .4409(13) .4394(5) .070(11) Uani ? ? 1.00000 ? ? C231 .4399(5) .1804(10) .3715(4) .048(8) Uani ? ? 1.00000 ? ? C232 .4488(7) .0716(11) .3831(4) .075(11) Uani ? ? 1.00000 ? ? C233 .4197(8) -.0176(13) .3630(6) .111(15) Uani ? ? 1.00000 ? ? C234 .3807(10) -.0016(18) .3284(6) .122(16) Uani ? ? 1.00000 ? ? C235 .3712(7) .1088(19) .3129(5) .104(13) Uani ? ? 1.00000 ? ? C236 .4023(8) .2021(11) .3354(6) .087(12) Uani ? ? 1.00000 ? ? C01 .6064(8) .5614(11) .3543(5) .071(11) Uani ? ? 1.00000 ? ? C02 .6504(6) .5047(11) .3816(6) .068(10) Uani ? ? 1.00000 ? ? C03 .6243(8) .4854(11) .4250(5) .065(10) Uani ? ? 1.00000 ? ? C04 .5659(7) .5320(11) .4230(4) .063(10) Uani ? ? 1.00000 ? ? C05 .5536(7) .5797(11) .3803(5) .075(12) Uani ? ? 1.00000 ? ? C1 .5341(6) .3650(10) .3100(4) .053(8) Uani ? ? 1.00000 ? ? C2 .5131(5) .3602(9) .2716(3) .046(8) Uani ? ? 1.00000 ? ? O0 .518(2) .626(3) .2398(14) .179(17) Uiso ? ? .400(11) ? ? C0 .568(3) .607(5) .246(2) .21(3) Uiso ? ? .400(11) ? ? H112 .61621 .12440 .44933 .06700 Uiso ? ? 1.00000 ? ? H113 .67495 .11374 .51734 .09700 Uiso ? ? 1.00000 ? ? H114 .77449 .19937 .52027 .09700 Uiso ? ? 1.00000 ? ? H115 .81893 .28903 .45558 .09200 Uiso ? ? 1.00000 ? ? H116 .76221 .29634 .38673 .07200 Uiso ? ? 1.00000 ? ? H122 .74028 .09830 .33057 .08200 Uiso ? ? 1.00000 ? ? H123 .80776 .10905 .26687 .11200 Uiso ? ? 1.00000 ? ? H124 .79858 .26886 .21624 .11400 Uiso ? ? 1.00000 ? ? H125 .71744 .40645 .22349 .12000 Uiso ? ? 1.00000 ? ? H126 .64931 .39815 .28798 .07900 Uiso ? ? 1.00000 ? ? H132 .55023 .14155 .29606 .12200 Uiso ? ? 1.00000 ? ? H133 .51981 -.05143 .27442 .16400 Uiso ? ? 1.00000 ? ? H134 .55360 -.21227 .31200 .11400 Uiso ? ? 1.00000 ? ? H135 .62878 -.19826 .36532 .07600 Uiso ? ? 1.00000 ? ? H136 .65667 -.00992 .39738 .07100 Uiso ? ? 1.00000 ? ? H212 .39408 .17079 .45779 .09200 Uiso ? ? 1.00000 ? ? H213 .39825 .10416 .53399 .10000 Uiso ? ? 1.00000 ? ? H214 .48569 .14359 .57947 .09100 Uiso ? ? 1.00000 ? ? H215 .56569 .25934 .55033 .08300 Uiso ? ? 1.00000 ? ? H216 .56608 .32292 .47312 .07200 Uiso ? ? 1.00000 ? ? H222 .43040 .46894 .33285 .09500 Uiso ? ? 1.00000 ? ? H223 .35272 .61356 .33535 .10900 Uiso ? ? 1.00000 ? ? H224 .29365 .64623 .40243 .13000 Uiso ? ? 1.00000 ? ? H225 .31620 .54147 .46821 .12300 Uiso ? ? 1.00000 ? ? H226 .39206 .39412 .46823 .08400 Uiso ? ? 1.00000 ? ? H232 .47765 .05554 .40873 .09500 Uiso ? ? 1.00000 ? ? H233 .42857 -.09785 .37224 .09300 Uiso ? ? 1.00000 ? ? H234 .35622 -.06719 .31495 .14100 Uiso ? ? 1.00000 ? ? H235 .34374 .12411 .28614 .12200 Uiso ? ? 1.00000 ? ? H236 .39621 .28353 .32362 .09900 Uiso ? ? 1.00000 ? ? H01 .61476 .58423 .32265 .09100 Uiso ? ? 1.00000 ? ? H02 .69255 .47889 .37156 .08200 Uiso ? ? 1.00000 ? ? H03 .64523 .44797 .45206 .08300 Uiso ? ? 1.00000 ? ? H04 .53554 .52877 .44877 .07800 Uiso ? ? 1.00000 ? ? H05 .51559 .61965 .36947 .09500 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 .0541(6) .0331(4) .0445(5) -.0010(7) -.0020(7) -.0006(6) P1 .050(2) .0362(19) .042(2) -.0020(18) -.0003(18) .0016(16) C111 .044(9) .030(7) .068(9) .013(7) -.001(7) -.006(7) C112 .050(9) .058(9) .054(8) .008(7) -.007(8) .010(7) C113 .076(12) .091(12) .064(11) -.007(10) .007(10) .016(9) C114 .096(14) .098(14) .057(10) .014(11) -.015(10) .001(10) C115 .056(10) .089(12) .088(12) -.002(9) -.021(10) -.009(10) C116 .054(9) .060(9) .059(9) -.004(8) .002(8) .010(8) C121 .068(10) .039(8) .057(9) -.003(8) .008(8) -.004(7) C122 .073(11) .059(9) .063(9) .018(9) .008(8) .012(8) C123 .092(14) .109(14) .071(11) .025(12) .029(11) .002(10) C124 .075(13) .131(16) .068(12) -.015(12) .028(10) .000(12) C125 .112(14) .084(12) .071(11) .007(11) .030(10) .029(9) C126 .064(10) .058(9) .068(9) .003(8) .009(8) .026(8) C131 .059(9) .041(9) .049(8) -.008(7) -.002(7) -.004(7) C132 .154(15) .051(9) .091(11) -.001(12) -.060(12) .004(8) C133 .23(2) .061(11) .124(14) .002(14) -.122(15) -.012(11) C134 .137(15) .045(10) .108(13) -.005(11) -.054(12) -.001(9) C135 .087(11) .037(9) .070(10) .011(9) .033(8) .005(8) C136 .070(9) .045(8) .063(9) -.001(8) .001(10) -.004(9) P2 .055(2) .052(2) .047(2) .003(2) -.0051(19) .0081(18) C211 .035(8) .050(8) .069(9) .001(7) -.001(7) -.001(7) C212 .054(9) .105(12) .066(9) -.001(11) -.000(10) .018(9) C213 .079(11) .099(13) .075(10) -.012(11) .016(11) .036(9) C214 .101(14) .064(10) .060(10) .013(10) .017(10) .019(9) C215 .079(11) .068(10) .062(10) .018(9) -.013(9) .002(8) C216 .067(10) .052(8) .045(8) .002(8) .004(7) .010(7) C221 .045(9) .074(10) .051(8) .002(8) .004(7) -.008(8) C222 .072(11) .082(11) .080(13) .029(9) -.003(8) .014(9) C223 .107(14) .101(13) .074(12) .052(11) -.016(10) .002(10) C224 .087(14) .104(15) .138(17) .052(12) -.018(13) -.008(14) C225 .061(12) .106(15) .120(15) .020(11) .011(11) -.002(12) C226 .057(10) .089(12) .064(10) .012(9) -.008(8) .003(9) C231 .045(8) .061(8) .038(6) -.002(8) -.014(8) .012(8) C232 .103(13) .054(9) .067(11) -.019(8) -.029(9) -.029(7) C233 .138(16) .068(11) .128(17) -.017(11) -.063(14) .031(11) C234 .154(19) .101(15) .110(15) -.059(15) -.071(14) .007(13) C235 .091(12) .118(15) .102(12) -.005(15) -.053(10) .013(14) C236 .114(15) .042(9) .105(13) -.012(9) -.018(11) .011(10) C01 .103(13) .031(8) .080(11) -.003(9) .003(11) .008(7) C02 .058(9) .031(7) .117(13) -.007(8) -.002(12) -.002(8) C03 .092(13) .045(9) .059(10) -.029(9) -.007(10) -.014(8) C04 .063(10) .060(9) .065(10) .012(9) .001(10) -.030(7) C05 .098(14) .050(9) .077(12) .008(8) -.019(10) .001(9) C1 .071(9) .051(9) .037(7) -.004(7) .006(7) .013(7) C2 .063(9) .032(7) .042(7) .003(6) .005(7) -.005(6) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru P1 . . 2.283(3) ? Ru P2 . . 2.296(4) ? Ru C01 . . 2.198(13) ? Ru C02 . . 2.210(13) ? Ru C03 . . 2.242(14) ? Ru C04 . . 2.219(13) ? Ru C05 . . 2.228(12) ? Ru C1 . . 2.000(11) ? P1 C111 . . 1.830(12) ? P1 C121 . . 1.853(13) ? P1 C131 . . 1.813(12) ? C111 C112 . . 1.375(17) ? C111 C116 . . 1.425(18) ? C112 C113 . . 1.38(2) ? C112 H112 . . 1.006(12) ? C113 C114 . . 1.38(2) ? C113 H113 . . 1.000(14) ? C114 C115 . . 1.37(2) ? C114 H114 . . .977(15) ? C115 C116 . . 1.37(2) ? C115 H115 . . 1.006(13) ? C116 H116 . . .988(12) ? C121 C122 . . 1.397(19) ? C121 C126 . . 1.384(17) ? C122 C123 . . 1.36(2) ? C122 H122 . . 1.008(13) ? C123 C124 . . 1.37(2) ? C123 H123 . . 1.024(16) ? C124 C125 . . 1.38(2) ? C124 H124 . . .979(15) ? C125 C126 . . 1.38(2) ? C125 H125 . . .999(14) ? C126 H126 . . 1.016(12) ? C131 C132 . . 1.36(2) ? C131 C136 . . 1.391(17) ? C132 C133 . . 1.40(2) ? C132 H132 . . 1.013(14) ? C133 C134 . . 1.31(2) ? C133 H133 . . .999(18) ? C134 C135 . . 1.28(2) ? C134 H134 . . .976(14) ? C135 C136 . . 1.420(19) ? C135 H135 . . 1.002(14) ? C136 H136 . . 1.009(14) ? P2 C211 . . 1.827(12) ? P2 C221 . . 1.862(12) ? P2 C231 . . 1.852(12) ? C211 C212 . . 1.366(18) ? C211 C216 . . 1.386(17) ? C212 C213 . . 1.38(2) ? C212 H212 . . 1.017(14) ? C213 C214 . . 1.36(2) ? C213 H213 . . 1.006(15) ? C214 C215 . . 1.35(2) ? C214 H214 . . .987(14) ? C215 C216 . . 1.378(18) ? C215 H215 . . .992(14) ? C216 H216 . . 1.010(12) ? C221 C222 . . 1.430(19) ? C221 C226 . . 1.342(18) ? C222 C223 . . 1.35(2) ? C222 H222 . . 1.004(14) ? C223 C224 . . 1.37(2) ? C223 H223 . . .994(15) ? C224 C225 . . 1.34(3) ? C224 H224 . . .987(17) ? C225 C226 . . 1.39(2) ? C225 H225 . . 1.010(17) ? C226 H226 . . 1.015(14) ? C231 C232 . . 1.307(17) ? C231 C236 . . 1.36(2) ? C232 C233 . . 1.34(2) ? C232 H232 . . .994(13) ? C233 C234 . . 1.33(3) ? C233 H233 . . .979(15) ? C234 C235 . . 1.36(3) ? C234 H234 . . 1.00(2) ? C235 C236 . . 1.43(2) ? C235 H235 . . .999(15) ? C236 H236 . . 1.005(14) ? C01 C02 . . 1.40(2) ? C01 C05 . . 1.38(2) ? C01 H01 . . .982(14) ? C02 C03 . . 1.41(2) ? C02 H02 . . 1.000(13) ? C03 C04 . . 1.37(2) ? C03 H03 . . 1.010(14) ? C04 C05 . . 1.40(2) ? C04 H04 . . 1.000(14) ? C05 H05 . . .991(15) ? C1 C2 . . 1.217(15) ? C2 C2 . '4 655' 1.388(14) ? O0 C0 . . 1.11(8) ? O0 O0 . '4 655' .98(6) ? O0 C0 . '4 655' 1.90(8) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published P1 Ru P2 . . . 102.43(12) ? P1 Ru C01 . . . 117.6(4) ? P1 Ru C02 . . . 91.1(3) ? P1 Ru C03 . . . 99.6(4) ? P1 Ru C04 . . . 134.0(4) ? P1 Ru C05 . . . 151.8(4) ? P1 Ru C1 . . . 90.0(3) ? P2 Ru C01 . . . 140.0(4) ? P2 Ru C02 . . . 150.7(5) ? P2 Ru C03 . . . 114.4(4) ? P2 Ru C04 . . . 92.9(4) ? P2 Ru C05 . . . 104.4(4) ? P2 Ru C1 . . . 86.5(3) ? C01 Ru C02 . . . 37.1(6) ? C01 Ru C03 . . . 62.0(5) ? C01 Ru C04 . . . 60.5(5) ? C01 Ru C05 . . . 36.5(6) ? C01 Ru C1 . . . 92.3(5) ? C02 Ru C03 . . . 36.9(6) ? C02 Ru C04 . . . 59.9(6) ? C02 Ru C05 . . . 61.1(5) ? C02 Ru C1 . . . 119.7(6) ? C03 Ru C04 . . . 35.7(5) ? C03 Ru C05 . . . 61.4(5) ? C03 Ru C1 . . . 154.1(5) ? C04 Ru C05 . . . 36.6(5) ? C04 Ru C1 . . . 134.6(5) ? C05 Ru C1 . . . 99.9(5) ? Ru P1 C111 . . . 110.4(4) ? Ru P1 C121 . . . 114.3(4) ? Ru P1 C131 . . . 124.9(4) ? C111 P1 C121 . . . 103.6(6) ? C111 P1 C131 . . . 103.5(5) ? C121 P1 C131 . . . 97.5(5) ? P1 C111 C112 . . . 119.8(9) ? P1 C111 C116 . . . 121.5(9) ? C112 C111 C116 . . . 118.3(11) ? C111 C112 C113 . . . 121.5(12) ? C111 C112 H112 . . . 119.1(12) ? C113 C112 H112 . . . 119.4(13) ? C112 C113 C114 . . . 119.6(13) ? C112 C113 H113 . . . 119.7(14) ? C114 C113 H113 . . . 120.7(14) ? C113 C114 C115 . . . 120.1(14) ? C113 C114 H114 . . . 118.8(15) ? C115 C114 H114 . . . 121.1(16) ? C114 C115 C116 . . . 121.0(13) ? C114 C115 H115 . . . 118.8(15) ? C116 C115 H115 . . . 120.2(14) ? C111 C116 C115 . . . 119.5(12) ? C111 C116 H116 . . . 120.6(12) ? C115 C116 H116 . . . 119.9(13) ? P1 C121 C122 . . . 120.1(9) ? P1 C121 C126 . . . 120.8(10) ? C122 C121 C126 . . . 119.1(11) ? C121 C122 C123 . . . 120.5(13) ? C121 C122 H122 . . . 119.9(12) ? C123 C122 H122 . . . 119.6(14) ? C122 C123 C124 . . . 120.4(15) ? C122 C123 H123 . . . 120.4(15) ? C124 C123 H123 . . . 119.2(14) ? C123 C124 C125 . . . 120.0(14) ? C123 C124 H124 . . . 120.4(16) ? C125 C124 H124 . . . 119.6(16) ? C124 C125 C126 . . . 120.1(13) ? C124 C125 H125 . . . 119.9(15) ? C126 C125 H125 . . . 120.0(15) ? C121 C126 C125 . . . 119.9(12) ? C121 C126 H126 . . . 119.2(12) ? C125 C126 H126 . . . 120.9(12) ? P1 C131 C132 . . . 117.8(9) ? P1 C131 C136 . . . 124.3(9) ? C132 C131 C136 . . . 117.7(11) ? C131 C132 C133 . . . 118.9(13) ? C131 C132 H132 . . . 120.9(13) ? C133 C132 H132 . . . 120.2(15) ? C132 C133 C134 . . . 123.4(16) ? C132 C133 H133 . . . 119.1(15) ? C134 C133 H133 . . . 117.5(16) ? C133 C134 C135 . . . 118.7(15) ? C133 C134 H134 . . . 120.4(17) ? C135 C134 H134 . . . 121.0(15) ? C134 C135 C136 . . . 122.5(13) ? C134 C135 H135 . . . 118.1(13) ? C136 C135 H135 . . . 119.4(13) ? C131 C136 C135 . . . 118.5(12) ? C131 C136 H136 . . . 120.7(12) ? C135 C136 H136 . . . 120.8(12) ? Ru P2 C211 . . . 117.9(4) ? Ru P2 C221 . . . 108.9(4) ? Ru P2 C231 . . . 124.3(4) ? C211 P2 C221 . . . 101.0(6) ? C211 P2 C231 . . . 99.1(5) ? C221 P2 C231 . . . 102.5(5) ? P2 C211 C212 . . . 124.1(10) ? P2 C211 C216 . . . 118.9(9) ? C212 C211 C216 . . . 117.0(11) ? C211 C212 C213 . . . 122.3(13) ? C211 C212 H212 . . . 119.2(12) ? C213 C212 H212 . . . 118.5(13) ? C212 C213 C214 . . . 120.3(14) ? C212 C213 H213 . . . 120.0(14) ? C214 C213 H213 . . . 119.6(14) ? C213 C214 C215 . . . 118.1(13) ? C213 C214 H214 . . . 120.2(15) ? C215 C214 H214 . . . 121.7(15) ? C214 C215 C216 . . . 122.5(13) ? C214 C215 H215 . . . 117.8(13) ? C216 C215 H215 . . . 119.7(13) ? C211 C216 C215 . . . 119.8(12) ? C211 C216 H216 . . . 119.7(11) ? C215 C216 H216 . . . 120.5(12) ? P2 C221 C222 . . . 117.3(9) ? P2 C221 C226 . . . 124.0(10) ? C222 C221 C226 . . . 118.6(12) ? C221 C222 C223 . . . 118.3(12) ? C221 C222 H222 . . . 121.3(13) ? C223 C222 H222 . . . 120.4(14) ? C222 C223 C224 . . . 122.4(14) ? C222 C223 H223 . . . 120.2(14) ? C224 C223 H223 . . . 117.3(16) ? C223 C224 C225 . . . 118.6(16) ? C223 C224 H224 . . . 123.5(18) ? C225 C224 H224 . . . 117.8(18) ? C224 C225 C226 . . . 121.2(16) ? C224 C225 H225 . . . 121.6(17) ? C226 C225 H225 . . . 117.2(16) ? C221 C226 C225 . . . 120.8(13) ? C221 C226 H226 . . . 119.5(13) ? C225 C226 H226 . . . 119.7(14) ? P2 C231 C232 . . . 123.3(10) ? P2 C231 C236 . . . 118.8(9) ? C232 C231 C236 . . . 117.8(12) ? C231 C232 C233 . . . 123.0(14) ? C231 C232 H232 . . . 117.8(12) ? C233 C232 H232 . . . 119.1(13) ? C232 C233 C234 . . . 121.9(16) ? C232 C233 H233 . . . 120.2(17) ? C234 C233 H233 . . . 117.8(17) ? C233 C234 C235 . . . 118.6(17) ? C233 C234 H234 . . . 122.1(19) ? C235 C234 H234 . . . 119.2(18) ? C234 C235 C236 . . . 118.1(15) ? C234 C235 H235 . . . 121.0(19) ? C236 C235 H235 . . . 120.8(19) ? C231 C236 C235 . . . 120.4(13) ? C231 C236 H236 . . . 121.2(14) ? C235 C236 H236 . . . 118.4(15) ? Ru C01 C02 . . . 71.9(7) ? Ru C01 C05 . . . 73.0(8) ? Ru C01 H01 . . . 122.3(10) ? C02 C01 C05 . . . 108.0(13) ? C02 C01 H01 . . . 122.8(16) ? C05 C01 H01 . . . 129.2(16) ? Ru C02 C01 . . . 71.0(8) ? Ru C02 C03 . . . 72.8(8) ? Ru C02 H02 . . . 120.2(10) ? C01 C02 C03 . . . 108.7(12) ? C01 C02 H02 . . . 125.6(17) ? C03 C02 H02 . . . 125.7(15) ? Ru C03 C02 . . . 70.3(8) ? Ru C03 C04 . . . 71.2(8) ? Ru C03 H03 . . . 124.7(10) ? C02 C03 C04 . . . 105.5(12) ? C02 C03 H03 . . . 126.9(15) ? C04 C03 H03 . . . 127.6(14) ? Ru C04 C03 . . . 73.0(8) ? Ru C04 C05 . . . 72.1(8) ? Ru C04 H04 . . . 120.2(10) ? C03 C04 C05 . . . 111.4(13) ? C03 C04 H04 . . . 123.7(13) ? C05 C04 H04 . . . 124.9(14) ? Ru C05 C01 . . . 70.6(7) ? Ru C05 C04 . . . 71.4(7) ? Ru C05 H05 . . . 123.2(10) ? C01 C05 C04 . . . 106.4(13) ? C01 C05 H05 . . . 124.9(15) ? C04 C05 H05 . . . 128.7(15) ? Ru C1 C2 . . . 174.7(10) ? C1 C2 C2 . . '4 655' 176.7(11) ? C0 O0 O0 . . '4 655' 132(6) ? C0 O0 C0 . . '4 655' 151(5) ? O0 O0 C0 '4 655' . '4 655' 26(3) ? O0 C0 O0 . . '4 655' 23(3) ? 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 3.386(12) . . ? Ru C121 3.483(13) . . ? Ru C221 3.392(12) . . ? Ru C2 3.214(10) . . ? Ru H126 3.0173(14) . . ? Ru H216 3.0579(17) . . ? Ru H01 2.8465(11) . . ? Ru H02 2.8467(11) . . ? Ru H03 2.9364(13) . . ? Ru H04 2.8569(13) . . ? Ru H05 2.8916(11) . . ? P1 C112 2.782(13) . . ? P1 C116 2.846(13) . . ? P1 C122 2.825(14) . . ? P1 C126 2.824(13) . . ? P1 C132 2.727(15) . . ? P1 C136 2.840(13) . . ? P1 C1 3.034(12) . . ? C111 C113 2.401(18) . . ? C111 C114 2.78(2) . . ? C111 C115 2.411(18) . . ? C111 C121 2.895(17) . . ? C111 C131 2.861(16) . . ? C111 H112 2.061(12) . . ? C111 H116 2.107(12) . . ? C111 H136 2.624(11) . . ? C112 C114 2.38(2) . . ? C112 C115 2.749(18) . . ? C112 C116 2.403(18) . . ? C112 H113 2.065(13) . . ? C112 H136 2.483(12) . . ? C113 C115 2.39(2) . . ? C113 C116 2.770(19) . . ? C113 H112 2.067(15) . . ? C113 H114 2.037(15) . . ? C114 C116 2.386(19) . . ? C114 H113 2.076(17) . . ? C114 H115 2.057(16) . . ? C115 H114 2.056(16) . . ? C115 H116 2.046(16) . . ? C116 H115 2.065(13) . . ? C121 C123 2.39(2) . . ? C121 C124 2.76(2) . . ? C121 C125 2.390(19) . . ? C121 C131 2.756(17) . . ? C121 H122 2.090(12) . . ? C121 H126 2.078(12) . . ? C122 C124 2.37(2) . . ? C122 C125 2.75(2) . . ? C122 C126 2.397(18) . . ? C122 H123 2.072(14) . . ? C123 C125 2.38(2) . . ? C123 C126 2.76(2) . . ? C123 H122 2.051(15) . . ? C123 H124 2.049(15) . . ? C124 C126 2.39(2) . . ? C124 H123 2.073(18) . . ? C124 H125 2.070(18) . . ? C125 H124 2.050(16) . . ? C125 H126 2.090(16) . . ? C126 H125 2.066(13) . . ? C131 C133 2.37(2) . . ? C131 C134 2.779(18) . . ? C131 C135 2.415(18) . . ? C131 H132 2.072(12) . . ? C131 H136 2.094(12) . . ? C132 C134 2.387(19) . . ? C132 C135 2.70(2) . . ? C132 C136 2.35(2) . . ? C132 H133 2.076(14) . . ? C133 C135 2.23(2) . . ? C133 C136 2.68(2) . . ? C133 H132 2.098(16) . . ? C133 H133 2.655(18) . '4 655' ? C133 H134 1.994(16) . . ? C134 C136 2.37(2) . . ? C134 H133 1.984(16) . . ? C134 H135 1.963(17) . . ? C135 H134 1.970(14) . . ? C135 H136 2.121(13) . . ? C136 H135 2.102(13) . . ? P2 C212 2.829(14) . . ? P2 C216 2.776(12) . . ? P2 C222 2.821(15) . . ? P2 C226 2.840(14) . . ? P2 C232 2.791(13) . . ? P2 C236 2.772(16) . . ? P2 C1 2.952(11) . . ? C211 C213 2.40(2) . . ? C211 C214 2.795(18) . . ? C211 C215 2.392(18) . . ? C211 C221 2.847(17) . . ? C211 C231 2.799(17) . . ? C211 H212 2.064(12) . . ? C211 H216 2.081(12) . . ? C211 H226 2.522(12) . . ? C211 H232 2.666(12) . . ? C212 C214 2.37(2) . . ? C212 C215 2.69(2) . . ? C212 C216 2.347(19) . . ? C212 H213 2.074(13) . . ? C212 H226 2.531(14) . . ? C212 H232 2.690(13) . . ? C213 C215 2.33(2) . . ? C213 C216 2.73(2) . . ? C213 H212 2.067(15) . . ? C213 H214 2.041(15) . . ? C214 C216 2.395(19) . . ? C214 H213 2.052(17) . . ? C214 H215 2.018(17) . . ? C215 H214 2.053(14) . . ? C215 H216 2.081(14) . . ? C216 H215 2.059(12) . . ? C221 C223 2.39(2) . . ? C221 C224 2.77(2) . . ? C221 C225 2.37(2) . . ? C221 C231 2.897(17) . . ? C221 H222 2.131(13) . . ? C221 H226 2.043(13) . . ? C222 C224 2.39(2) . . ? C222 C225 2.74(2) . . ? C222 C226 2.38(2) . . ? C222 H223 2.039(14) . . ? C222 H236 2.549(14) . . ? C223 C225 2.33(2) . . ? C223 C226 2.71(2) . . ? C223 H222 2.049(16) . . ? C223 H224 2.087(16) . . ? C224 C226 2.37(2) . . ? C224 H223 2.03(2) . . ? C224 H225 2.05(2) . . ? C225 H224 1.998(17) . . ? C225 H226 2.084(17) . . ? C226 H225 2.054(14) . . ? C231 C233 2.32(2) . . ? C231 C234 2.75(2) . . ? C231 C235 2.41(2) . . ? C231 H232 1.977(12) . . ? C231 H236 2.064(12) . . ? C232 C234 2.33(2) . . ? C232 C235 2.69(2) . . ? C232 C236 2.28(2) . . ? C232 H233 2.016(13) . . ? C233 C235 2.31(2) . . ? C233 C236 2.67(2) . . ? C233 H232 2.018(17) . . ? C233 H234 2.045(17) . . ? C234 C236 2.39(2) . . ? C234 H233 1.98(2) . . ? C234 H235 2.06(2) . . ? C235 H234 2.04(2) . . ? C235 H236 2.10(2) . . ? C236 H235 2.119(16) . . ? C01 C03 2.29(2) . . ? C01 C04 2.23(2) . . ? C01 H02 2.144(17) . . ? C01 H05 2.114(17) . . ? C02 C04 2.21(2) . . ? C02 C05 2.26(2) . . ? C02 H01 2.103(16) . . ? C02 H03 2.171(18) . . ? C03 C05 2.28(2) . . ? C03 H216 2.654(14) . . ? C03 H02 2.152(15) . . ? C03 H04 2.096(16) . . ? C04 H03 2.139(14) . . ? C04 H05 2.158(13) . . ? C05 H01 2.145(15) . . ? C05 H04 2.131(15) . . ? C1 C2 2.604(15) . '4 655' ? C1 H126 2.592(12) . . ? C1 H132 2.617(11) . . ? C1 H222 2.620(12) . . ? C0 C0 2.92(9) . '4 655' ? C0 H01 2.49(6) . . ? H112 H113 2.3681(9) . . ? H112 H136 2.3365(6) . . ? H113 H114 2.3598(6) . . ? H114 H115 2.3631(8) . . ? H115 H116 2.3645(9) . . ? H122 H122 2.2922(6) . '2 655' ? H122 H123 2.3728(8) . . ? H123 H124 2.3680(6) . . ? H124 H125 2.3639(5) . . ? H124 H223 2.3396(6) . '3 565' ? H125 H126 2.3984(8) . . ? H132 H133 2.3931(5) . . ? H133 H133 1.6694(6) . '4 655' ? H133 H134 2.2689(5) . . ? H134 H135 2.2588(6) . . ? H212 H213 2.3669(11) . . ? H213 H214 2.3532(6) . . ? H214 H215 2.3374(4) . . ? H214 H233 2.3872(6) . '5 656' ? H215 H216 2.3824(11) . . ? H216 H03 2.3119(4) . . ? H222 H223 2.3567(5) . . ? H222 H236 2.2656(5) . . ? H223 H224 2.3755(9) . . ? H224 H225 2.3264(8) . . ? H225 H226 2.3502(4) . . ? H232 H233 2.3149(5) . . ? H233 H234 2.3206(7) . . ? H234 H235 2.3659(6) . . ? _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 2993.6 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 14 11 5 -14 -11 -5 14 -11 5 -14 11 -5 22 0 0 -22 0 0 0 20 0 0 -20 0 0 0 8 0 0 -8 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 25 _reflns_limit_k_min 0 _reflns_limit_k_max 13 _reflns_limit_l_min 0 _reflns_limit_l_max 34 _reflns_number_observed 6402 _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_av_sigmaI/netI .12 _diffrn_reflns_theta_min 1.4 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'single crystal' _refine_ls_extinction_expression ? _refine_ls_matrix_type block-diagonal _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .151 _refine_ls_wR_factor_all .068 _refine_ls_goodness_of_fit_all 1.342 _refine_ls_shift/su_mean .0023 data_br471 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C74 H58 Co2 O4 P4 Ru1' _chemical_formula_moiety ? _chemical_formula_weight 1354.11 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M p_1_21/n_1 _symmetry_space_group_name_Hall -p_2yn loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 17.474(3) _cell_length_b 17.164(3) _cell_length_c 22.453(4) _cell_angle_alpha 90.00000 _cell_angle_beta 111.223(5) _cell_angle_gamma 90.00000 _cell_volume 6277(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.433 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2 _cell_measurement_theta_max 28 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .91 _exptl_crystal_description plate _exptl_crystal_size_max .20 _exptl_crystal_size_mid .17 _exptl_crystal_size_min .04 _exptl_crystal_size_rad ? _exptl_crystal_colour ? #<< use NfA code _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 .361 _exptl_absorpt_correction_T_max .914 _diffrn_reflns_number 55791 _reflns_number_total 11195 _reflns_Friedel_coverage ? _reflns_number_gt 3240 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 25.17 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .092 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .082 _refine_ls_wR_factor_ref .071 _refine_ls_goodness_of_fit_ref 1.511 _refine_ls_number_reflns 3240 _refine_ls_number_parameters 731 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .046 _refine_diff_density_min -.59 _refine_diff_density_max 1.063 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 296 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 232 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Co ? 0 8 .299 .973 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 16 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 16 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' 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 .22310(9) .76031(10) .22902(7) .0473(10) Uani ? ? 1.00000 ? ? Co2 -.14603(17) .8338(2) .15240(15) .074(2) Uani ? ? 1.00000 ? ? Co3 -.10604(17) .8174(2) .26817(15) .080(2) Uani ? ? 1.00000 ? ? C21 -.1191(13) .8555(16) .0883(12) .10(2) Uani ? ? 1.00000 ? ? O21 -.0998(11) .8734(10) .0453(8) .112(13) Uani ? ? 1.00000 ? ? C22 -.1811(14) .7323(16) .1349(13) .089(19) Uani ? ? 1.00000 ? ? O22 -.1993(13) .6701(12) .1271(11) .150(17) Uani ? ? 1.00000 ? ? O31 .0075(11) .8549(13) .3946(8) .151(16) Uani ? ? 1.00000 ? ? C31 -.0379(13) .8387(16) .3435(11) .096(19) Uani ? ? 1.00000 ? ? C32 -.1148(18) .7129(16) .2768(14) .10(2) Uani ? ? 1.00000 ? ? O32 -.1233(12) .6490(11) .2782(11) .150(17) Uani ? ? 1.00000 ? ? C1 .1069(11) .7823(10) .2216(8) .047(6) Uiso ? ? 1.00000 ? ? C2 .0436(11) .8086(10) .2209(8) .049(12) Uani ? ? 1.00000 ? ? C3 -.0349(13) .8379(14) .2171(8) .066(15) Uani ? ? 1.00000 ? ? C4 -.0769(11) .9008(13) .2195(9) .065(14) Uani ? ? 1.00000 ? ? P1 .2392(3) .6875(3) .3183(2) .052(3) Uani ? ? 1.00000 ? ? C111 .2629(13) .7547(12) .3850(9) .056(13) Uani ? ? 1.00000 ? ? C112 .3388(14) .7591(13) .4332(11) .065(15) Uani ? ? 1.00000 ? ? C113 .3584(13) .8127(17) .4795(10) .081(18) Uani ? ? 1.00000 ? ? C114 .3043(18) .8689(13) .4822(10) .076(17) Uani ? ? 1.00000 ? ? C115 .2270(16) .8662(13) .4347(13) .084(18) Uani ? ? 1.00000 ? ? C116 .2083(14) .8101(15) .3866(10) .077(17) Uani ? ? 1.00000 ? ? C121 .3264(13) .6190(13) .3455(11) .060(15) Uani ? ? 1.00000 ? ? C122 .3845(16) .6157(13) .3185(10) .075(16) Uani ? ? 1.00000 ? ? C123 .4511(13) .5635(17) .3427(14) .10(2) Uani ? ? 1.00000 ? ? C124 .456(2) .5155(18) .3937(16) .11(2) Uani ? ? 1.00000 ? ? C125 .4008(19) .5197(17) .4216(14) .10(2) Uani ? ? 1.00000 ? ? C126 .3352(13) .5701(14) .3970(11) .067(16) Uani ? ? 1.00000 ? ? C131 .1600(12) .6262(13) .3250(11) .051(14) Uani ? ? 1.00000 ? ? C132 .1142(17) .6451(14) .3626(10) .089(18) Uani ? ? 1.00000 ? ? C133 .0551(17) .589(2) .3658(12) .10(2) Uani ? ? 1.00000 ? ? C134 .0444(17) .520(2) .3334(16) .11(3) Uani ? ? 1.00000 ? ? C135 .0879(16) .5022(16) .2997(13) .09(2) Uani ? ? 1.00000 ? ? C136 .1462(13) .5538(18) .2952(10) .073(17) Uani ? ? 1.00000 ? ? P2 .1818(3) .6688(3) .1495(2) .049(3) Uani ? ? 1.00000 ? ? C211 .1394(11) .7121(14) .0696(10) .060(15) Uani ? ? 1.00000 ? ? C212 .1434(12) .6735(12) .0163(13) .071(15) Uani ? ? 1.00000 ? ? C213 .1073(15) .7038(15) -.0448(11) .076(17) Uani ? ? 1.00000 ? ? C214 .0622(14) .7703(17) -.0537(11) .080(18) Uani ? ? 1.00000 ? ? C215 .0549(12) .8076(13) -.0024(13) .070(15) Uani ? ? 1.00000 ? ? C216 .0911(12) .7781(13) .0591(11) .062(15) Uani ? ? 1.00000 ? ? C221 .2682(13) .6124(13) .1445(10) .065(16) Uani ? ? 1.00000 ? ? C222 .2925(13) .5465(14) .1795(9) .058(15) Uani ? ? 1.00000 ? ? C223 .3656(16) .5086(13) .1841(11) .076(17) Uani ? ? 1.00000 ? ? C224 .4146(13) .5379(17) .1561(13) .08(2) Uani ? ? 1.00000 ? ? C225 .3944(17) .6076(17) .1252(12) .09(2) Uani ? ? 1.00000 ? ? C226 .3198(15) .6447(12) .1192(10) .070(16) Uani ? ? 1.00000 ? ? C231 .1006(13) .5942(13) .1378(10) .057(14) Uani ? ? 1.00000 ? ? C232 .0358(16) .6113(12) .1556(9) .061(15) Uani ? ? 1.00000 ? ? C233 -.0290(14) .5615(16) .1432(13) .084(18) Uani ? ? 1.00000 ? ? C234 -.0316(14) .4954(16) .1111(13) .086(19) Uani ? ? 1.00000 ? ? C235 .0316(18) .4794(13) .0924(10) .076(17) Uani ? ? 1.00000 ? ? C236 .0993(13) .5269(15) .1050(10) .064(16) Uani ? ? 1.00000 ? ? P3 -.2560(3) .9079(4) .1334(3) .076(4) Uani ? ? 1.00000 ? ? C311 -.2568(16) .9953(18) .0901(14) .08(2) Uani ? ? 1.00000 ? ? C312 -.2750(17) .9931(16) .0262(18) .11(2) Uani ? ? 1.00000 ? ? C313 -.2743(17) 1.060(3) -.0101(12) .12(2) Uani ? ? 1.00000 ? ? C314 -.248(2) 1.129(2) .022(2) .13(3) Uani ? ? 1.00000 ? ? C315 -.232(3) 1.132(3) .081(2) .20(4) Uani ? ? 1.00000 ? ? C316 -.236(2) 1.067(3) .1150(15) .14(3) Uani ? ? 1.00000 ? ? C321 -.3582(15) .8684(16) .0915(11) .094(8) Uiso ? ? 1.00000 ? ? C322 -.3652(18) .7983(19) .0602(14) .143(11) Uiso ? ? 1.00000 ? ? C323 -.446(2) .765(2) .0216(15) .189(14) Uiso ? ? 1.00000 ? ? C324 -.508(2) .808(3) .0273(17) .215(17) Uiso ? ? 1.00000 ? ? C325 -.501(2) .890(3) .0431(17) .203(15) Uiso ? ? 1.00000 ? ? C326 -.420(3) .921(2) .0807(17) .194(14) Uiso ? ? 1.00000 ? ? C0 -.2581(12) .9452(12) .2083(9) .079(15) Uani ? ? 1.00000 ? ? P4 -.2201(4) .8703(4) .2710(3) .078(4) Uani ? ? 1.00000 ? ? C411 -.2014(18) .927(2) .3433(13) .11(2) Uani ? ? 1.00000 ? ? C412 -.197(2) .883(3) .395(2) .21(4) Uani ? ? 1.00000 ? ? C413 -.177(3) .913(4) .453(2) .23(5) Uani ? ? 1.00000 ? ? C414 -.167(3) .992(3) .4590(17) .30(5) Uani ? ? 1.00000 ? ? C415 -.174(3) 1.0341(18) .409(3) .31(5) Uani ? ? 1.00000 ? ? C416 -.191(3) 1.001(3) .349(2) .24(5) Uani ? ? 1.00000 ? ? C421 -.3103(15) .812(2) .2637(13) .09(2) Uani ? ? 1.00000 ? ? C422 -.3209(17) .740(2) .2380(15) .12(2) Uani ? ? 1.00000 ? ? C423 -.388(2) .692(2) .232(2) .19(3) Uani ? ? 1.00000 ? ? C424 -.445(2) .726(3) .253(2) .16(3) Uani ? ? 1.00000 ? ? C425 -.444(2) .803(3) .271(2) .17(3) Uani ? ? 1.00000 ? ? C426 -.375(2) .8414(18) .2770(13) .12(2) Uani ? ? 1.00000 ? ? C01 .2357(12) .8863(13) .2103(15) .073(16) Uani ? ? 1.00000 ? ? C02 .2807(15) .8712(12) .2711(13) .070(15) Uani ? ? 1.00000 ? ? C03 .3448(13) .8175(14) .2795(11) .070(16) Uani ? ? 1.00000 ? ? C04 .3367(14) .8024(12) .2148(15) .066(16) Uani ? ? 1.00000 ? ? C05 .2690(17) .8413(18) .1758(12) .09(2) Uani ? ? 1.00000 ? ? H4 -.05425 .95559 .23095 .08700 Uiso ? ? 1.00000 ? ? H112 .38214 .72155 .43378 .08100 Uiso ? ? 1.00000 ? ? H113 .41368 .81002 .51305 .09400 Uiso ? ? 1.00000 ? ? H114 .31924 .90781 .51655 .08700 Uiso ? ? 1.00000 ? ? H115 .18568 .90597 .43339 .10700 Uiso ? ? 1.00000 ? ? H116 .15183 .80943 .35133 .09700 Uiso ? ? 1.00000 ? ? H122 .37839 .64916 .28200 .10300 Uiso ? ? 1.00000 ? ? H123 .49453 .55965 .32143 .11800 Uiso ? ? 1.00000 ? ? H124 .50048 .48012 .40960 .13400 Uiso ? ? 1.00000 ? ? H125 .40775 .48422 .45977 .12800 Uiso ? ? 1.00000 ? ? H126 .29343 .57132 .41835 .08800 Uiso ? ? 1.00000 ? ? H132 .12223 .69703 .38679 .11400 Uiso ? ? 1.00000 ? ? H133 .02195 .59987 .39359 .11900 Uiso ? ? 1.00000 ? ? H134 -.00031 .48396 .33572 .12900 Uiso ? ? 1.00000 ? ? H135 .07957 .45098 .27730 .11400 Uiso ? ? 1.00000 ? ? H136 .17984 .53941 .26903 .08500 Uiso ? ? 1.00000 ? ? H212 .17227 .62235 .02223 .09200 Uiso ? ? 1.00000 ? ? H213 .11416 .67834 -.08245 .08900 Uiso ? ? 1.00000 ? ? H214 .03512 .79431 -.09557 .08900 Uiso ? ? 1.00000 ? ? H215 .02217 .85650 -.00776 .07800 Uiso ? ? 1.00000 ? ? H216 .08458 .80464 .09759 .08100 Uiso ? ? 1.00000 ? ? H222 .25730 .52417 .20203 .08000 Uiso ? ? 1.00000 ? ? H223 .38234 .45864 .20829 .09400 Uiso ? ? 1.00000 ? ? H224 .46379 .51015 .15646 .09000 Uiso ? ? 1.00000 ? ? H225 .43468 .63102 .10748 .10600 Uiso ? ? 1.00000 ? ? H226 .30518 .69579 .09531 .08600 Uiso ? ? 1.00000 ? ? H232 .03600 .66116 .17773 .08500 Uiso ? ? 1.00000 ? ? H233 -.07488 .57470 .16003 .10200 Uiso ? ? 1.00000 ? ? H234 -.08080 .46040 .10049 .10800 Uiso ? ? 1.00000 ? ? H235 .02780 .42925 .07014 .09000 Uiso ? ? 1.00000 ? ? H236 .14381 .51147 .08997 .08500 Uiso ? ? 1.00000 ? ? H312 -.29247 .94014 .00407 .12300 Uiso ? ? 1.00000 ? ? H313 -.28911 1.05530 -.05702 .14300 Uiso ? ? 1.00000 ? ? H314 -.24589 1.17554 -.00399 .15600 Uiso ? ? 1.00000 ? ? H315 -.21555 1.18600 .10310 .22500 Uiso ? ? 1.00000 ? ? H316 -.22199 1.07525 .16187 .15500 Uiso ? ? 1.00000 ? ? H322 -.31431 .77296 .06731 .21100 Uiso ? ? 1.00000 ? ? H323 -.44592 .72302 -.00594 .23600 Uiso ? ? 1.00000 ? ? H324 -.55193 .77131 .02187 .33700 Uiso ? ? 1.00000 ? ? H325 -.55445 .91117 .02746 .23300 Uiso ? ? 1.00000 ? ? H0a -.31432 .96213 .20343 .08900 Uiso ? ? 1.00000 ? ? H0b -.22567 .99368 .22087 .08900 Uiso ? ? 1.00000 ? ? H412 -.21331 .82379 .38543 .25900 Uiso ? ? 1.00000 ? ? H413 -.16600 .88018 .49019 .24600 Uiso ? ? 1.00000 ? ? H414 -.15995 1.01626 .49849 .29400 Uiso ? ? 1.00000 ? ? H415 -.16520 1.08861 .41335 .32700 Uiso ? ? 1.00000 ? ? H416 -.18952 1.03648 .31108 .28200 Uiso ? ? 1.00000 ? ? H422 -.27607 .71840 .22482 .14700 Uiso ? ? 1.00000 ? ? H423 -.39568 .63931 .20764 .23200 Uiso ? ? 1.00000 ? ? H424 -.49044 .68987 .25306 .18700 Uiso ? ? 1.00000 ? ? H425 -.48893 .81996 .28273 .18900 Uiso ? ? 1.00000 ? ? H426 -.37184 .89734 .29199 .14800 Uiso ? ? 1.00000 ? ? H01 .18921 .92134 .19531 .08000 Uiso ? ? 1.00000 ? ? H02 .27230 .89547 .30984 .08400 Uiso ? ? 1.00000 ? ? H03 .38513 .79381 .31813 .08700 Uiso ? ? 1.00000 ? ? H04 .37316 .76958 .19982 .07600 Uiso ? ? 1.00000 ? ? H05 .24614 .84041 .12774 .10400 Uiso ? ? 1.00000 ? ? H326 -.41896 .97565 .08989 .25300 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 .0412(9) .0508(13) .0490(11) .0007(11) .0151(8) -.0020(11) Co2 .057(2) .096(3) .074(2) .004(2) .0282(18) -.003(2) Co3 .063(2) .107(3) .075(3) .005(2) .031(2) -.001(2) C21 .060(16) .17(3) .06(2) -.024(16) .016(15) -.020(19) O21 .132(15) .136(16) .088(15) -.026(12) .062(12) -.012(12) C22 .061(15) .09(3) .12(2) -.032(18) .048(15) -.02(2) O22 .164(19) .102(18) .18(2) -.064(16) .060(15) -.049(16) O31 .130(17) .23(2) .066(14) -.029(15) .004(12) .016(15) C31 .062(17) .16(3) .06(2) -.006(17) .012(15) .01(2) C32 .11(2) .06(2) .12(2) -.04(2) .029(17) -.03(2) O32 .123(16) .088(17) .23(2) -.007(15) .057(15) .027(18) C2 .045(13) .037(14) .063(14) -.004(11) .015(11) -.024(11) C3 .068(16) .11(2) .026(13) .024(16) .026(12) .021(13) C4 .042(13) .080(19) .081(17) -.009(13) .034(13) -.014(14) P1 .051(4) .054(4) .050(4) .010(3) .016(3) -.000(3) C111 .047(13) .044(16) .075(17) .006(14) .019(12) -.007(14) C112 .088(18) .054(17) .055(16) .009(15) .031(14) -.011(15) C113 .089(19) .10(2) .045(17) .020(18) .008(15) -.006(16) C114 .12(2) .055(18) .040(16) -.013(17) .019(17) -.025(13) C115 .11(2) .07(2) .08(2) .027(17) .047(18) -.029(16) C116 .10(2) .08(2) .057(18) .031(17) .037(15) .028(15) C121 .062(16) .069(19) .045(17) -.003(13) .014(14) -.001(13) C122 .079(18) .09(2) .048(16) .014(16) .015(15) -.012(14) C123 .040(15) .09(3) .13(3) .027(16) -.003(16) -.03(2) C124 .12(3) .07(2) .10(3) .04(2) -.02(2) -.006(19) C125 .09(2) .09(2) .10(3) .03(2) .001(19) -.009(18) C126 .065(16) .06(2) .064(18) -.002(14) .013(14) -.003(14) C131 .060(15) .043(17) .056(16) .008(13) .028(13) .009(13) C132 .12(2) .10(2) .067(18) -.016(18) .051(17) .014(15) C133 .12(2) .14(3) .09(2) -.01(2) .085(19) -.01(2) C134 .10(2) .11(3) .14(3) .01(2) .07(2) .04(2) C135 .06(2) .13(3) .10(2) -.001(18) .040(17) .008(19) C136 .057(17) .09(2) .076(18) .010(15) .031(15) .003(17) P2 .053(3) .048(4) .047(4) .006(3) .018(3) -.001(3) C211 .036(13) .09(2) .043(16) -.019(13) .007(12) -.009(14) C212 .087(17) .050(17) .068(19) .000(14) .020(16) .015(16) C213 .096(19) .09(2) .042(17) .031(15) .020(14) -.009(15) C214 .083(18) .12(3) .033(17) -.017(17) .009(14) .011(16) C215 .048(13) .08(2) .066(19) -.006(13) .003(14) .046(17) C216 .037(13) .067(19) .08(2) .008(12) .011(12) .014(14) C221 .069(16) .06(2) .072(18) -.009(14) .038(14) .029(14) C222 .075(17) .060(18) .050(15) -.003(14) .038(13) -.004(13) C223 .068(19) .07(2) .10(2) .015(16) .040(16) -.017(14) C224 .041(15) .08(2) .10(2) .021(16) .014(14) -.033(18) C225 .11(2) .09(2) .09(2) -.00(2) .064(19) -.003(17) C226 .075(17) .056(18) .082(19) .015(15) .030(15) -.003(13) C231 .067(16) .047(17) .047(15) -.017(14) .009(13) -.021(12) C232 .090(19) .042(17) .065(16) .016(15) .045(15) .007(12) C233 .068(18) .04(2) .15(2) -.019(15) .052(17) .012(17) C234 .051(17) .06(2) .13(2) .020(16) .013(16) .010(17) C235 .08(2) .052(18) .083(19) -.002(17) .015(16) -.022(13) C236 .065(16) .09(2) .049(16) -.016(15) .029(13) -.000(14) P3 .066(4) .098(6) .066(5) .008(4) .025(4) -.003(4) C311 .12(2) .08(2) .06(2) .021(18) .057(18) .008(18) C312 .17(3) .08(2) .08(3) .01(2) .05(2) .008(19) C313 .12(2) .19(4) .05(2) .02(3) .028(17) .04(3) C314 .15(3) .10(3) .17(4) -.02(2) .09(3) .00(3) C315 .32(5) .19(5) .07(3) -.10(4) .06(3) -.03(3) C316 .22(4) .11(3) .11(3) .00(3) .07(3) .04(3) C0 .082(16) .10(2) .054(16) .029(15) .027(13) -.001(15) P4 .062(4) .109(6) .069(5) .008(4) .031(3) .001(5) C411 .14(2) .15(3) .05(2) .03(2) .051(19) -.01(2) C412 .19(4) .40(7) .08(3) -.09(4) .09(3) -.03(4) C413 .24(4) .39(8) .09(4) .07(5) .09(4) .02(4) C414 .37(6) .27(6) .12(4) .25(6) -.06(4) -.10(4) C415 .51(8) .15(4) .13(4) .19(5) -.03(5) -.02(4) C416 .42(7) .17(5) .12(4) .06(5) .07(4) -.07(4) C421 .06(2) .10(3) .14(2) -.01(2) .056(17) .00(2) C422 .06(2) .10(3) .20(3) .00(2) .04(2) .00(3) C423 .10(3) .20(4) .28(4) -.02(3) .09(3) -.00(3) C424 .10(3) .16(4) .23(4) .01(3) .08(3) .10(4) C425 .06(2) .21(5) .26(4) .02(3) .07(2) .01(4) C426 .08(2) .15(3) .13(3) -.01(2) .03(2) -.01(2) C01 .038(14) .054(18) .09(2) .004(13) -.019(15) -.006(16) C02 .041(13) .060(17) .11(2) .010(14) .030(15) .012(17) C03 .061(16) .09(2) .065(18) -.007(15) .025(14) .003(16) C04 .053(15) .056(17) .11(2) -.029(13) .050(16) -.032(16) C05 .07(2) .10(2) .09(2) -.021(18) .005(17) -.015(18) # 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 C1 . . 2.01(2) ? Ru1 P1 . . 2.292(6) ? Ru1 P2 . . 2.289(5) ? Ru1 C01 . . 2.23(2) ? Ru1 C02 . . 2.20(2) ? Ru1 C03 . . 2.24(2) ? Ru1 C04 . . 2.24(3) ? Ru1 C05 . . 2.17(3) ? Co2 Co3 . . 2.451(5) ? Co2 C21 . . 1.71(3) ? Co2 C22 . . 1.84(3) ? Co2 C3 . . 1.961(18) ? Co2 C4 . . 1.93(2) ? Co2 P3 . . 2.213(7) ? Co3 C31 . . 1.72(2) ? Co3 C32 . . 1.82(3) ? Co3 C3 . . 2.00(2) ? Co3 C4 . . 1.98(2) ? Co3 P4 . . 2.212(8) ? C21 O21 . . 1.17(4) ? C22 O22 . . 1.11(3) ? O31 C31 . . 1.17(3) ? C32 O32 . . 1.11(3) ? C1 C2 . . 1.19(3) ? C2 C3 . . 1.43(3) ? C3 C4 . . 1.32(3) ? C4 H4 . . 1.02(2) ? P1 C111 . . 1.81(2) ? P1 C121 . . 1.84(2) ? P1 C131 . . 1.79(2) ? C111 C112 . . 1.38(3) ? C111 C116 . . 1.36(3) ? C112 C113 . . 1.34(3) ? C112 H112 . . .99(2) ? C113 C114 . . 1.37(4) ? C113 H113 . . .99(2) ? C114 C115 . . 1.39(3) ? C114 H114 . . .98(2) ? C115 C116 . . 1.39(3) ? C115 H115 . . .99(3) ? C116 H116 . . 1.018(19) ? C121 C122 . . 1.36(4) ? C121 C126 . . 1.39(3) ? C122 C123 . . 1.41(3) ? C122 H122 . . .97(2) ? C123 C124 . . 1.39(5) ? C123 H123 . . 1.03(3) ? C124 C125 . . 1.33(5) ? C124 H124 . . .95(3) ? C125 C126 . . 1.38(4) ? C125 H125 . . 1.02(3) ? C126 H126 . . 1.01(3) ? C131 C132 . . 1.40(4) ? C131 C136 . . 1.39(4) ? C132 C133 . . 1.43(4) ? C132 H132 . . 1.03(2) ? C133 C134 . . 1.37(5) ? C133 H133 . . 1.01(3) ? C134 C135 . . 1.29(5) ? C134 H134 . . 1.01(3) ? C135 C136 . . 1.38(4) ? C135 H135 . . 1.00(3) ? C136 H136 . . 1.00(3) ? P2 C211 . . 1.83(2) ? P2 C221 . . 1.83(2) ? P2 C231 . . 1.86(2) ? C211 C212 . . 1.39(4) ? C211 C216 . . 1.38(3) ? C212 C213 . . 1.39(3) ? C212 H212 . . 1.00(2) ? C213 C214 . . 1.36(4) ? C213 H213 . . 1.00(3) ? C214 C215 . . 1.36(4) ? C214 H214 . . .98(2) ? C215 C216 . . 1.39(3) ? C215 H215 . . 1.00(2) ? C216 H216 . . 1.02(2) ? C221 C222 . . 1.36(3) ? C221 C226 . . 1.35(4) ? C222 C223 . . 1.40(4) ? C222 H222 . . 1.00(3) ? C223 C224 . . 1.33(4) ? C223 H223 . . 1.00(2) ? C224 C225 . . 1.36(4) ? C224 H224 . . .98(3) ? C225 C226 . . 1.41(4) ? C225 H225 . . 1.01(3) ? C226 H226 . . 1.01(2) ? C231 C232 . . 1.36(4) ? C231 C236 . . 1.37(3) ? C232 C233 . . 1.36(3) ? C232 H232 . . .99(2) ? C233 C234 . . 1.34(4) ? C233 H233 . . 1.03(3) ? C234 C235 . . 1.34(4) ? C234 H234 . . 1.00(2) ? C235 C236 . . 1.38(4) ? C235 H235 . . .99(2) ? C236 H236 . . .99(3) ? P3 C311 . . 1.78(3) ? P3 C321 . . 1.82(2) ? P3 C0 . . 1.81(2) ? C311 C312 . . 1.35(5) ? C311 C316 . . 1.34(5) ? C312 C313 . . 1.40(5) ? C312 H312 . . 1.03(3) ? C313 C314 . . 1.38(6) ? C313 H313 . . .99(3) ? C314 C315 . . 1.27(7) ? C314 H314 . . .99(4) ? C315 C316 . . 1.37(6) ? C315 H315 . . 1.03(4) ? C316 H316 . . 1.00(3) ? C321 C322 . . 1.38(4) ? C321 C326 . . 1.35(5) ? C322 C323 . . 1.47(4) ? C322 H322 . . .95(3) ? C323 C324 . . 1.36(6) ? C323 H323 . . .95(4) ? C324 C325 . . 1.44(6) ? C324 H324 . . .97(4) ? C325 C326 . . 1.46(5) ? C325 H325 . . .95(4) ? C326 H326 . . .97(4) ? C0 P4 . . 1.84(2) ? C0 H0a . . .99(2) ? C0 H0b . . .99(2) ? P4 C411 . . 1.81(3) ? P4 C421 . . 1.82(3) ? C411 C412 . . 1.36(6) ? C411 C416 . . 1.30(7) ? C412 C413 . . 1.33(7) ? C412 H412 . . 1.05(5) ? C413 C414 . . 1.37(8) ? C413 H413 . . .96(5) ? C414 C415 . . 1.30(7) ? C414 H414 . . .95(4) ? C415 C416 . . 1.40(8) ? C415 H415 . . .95(3) ? C416 H416 . . 1.05(5) ? C421 C422 . . 1.35(5) ? C421 C426 . . 1.36(5) ? C422 C423 . . 1.41(5) ? C422 H422 . . 1.00(3) ? C423 C424 . . 1.38(7) ? C423 H423 . . 1.04(4) ? C424 C425 . . 1.38(7) ? C424 H424 . . 1.01(5) ? C425 C426 . . 1.34(6) ? C425 H425 . . .97(5) ? C426 H426 . . 1.01(3) ? C01 C02 . . 1.33(4) ? C01 C05 . . 1.36(4) ? C01 H01 . . .97(2) ? C02 C03 . . 1.41(3) ? C02 H02 . . 1.02(3) ? C03 C04 . . 1.43(4) ? C03 H03 . . .99(2) ? C04 C05 . . 1.37(3) ? C04 H04 . . 1.00(3) ? C05 H05 . . 1.01(2) ? 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 C1 Ru1 P1 . . . 88.6(5) ? C1 Ru1 P2 . . . 92.3(5) ? C1 Ru1 C01 . . . 88.2(8) ? C1 Ru1 C02 . . . 99.5(9) ? C1 Ru1 C03 . . . 134.7(8) ? C1 Ru1 C04 . . . 147.9(7) ? C1 Ru1 C05 . . . 113.4(9) ? P1 Ru1 P2 . . . 102.3(2) ? P1 Ru1 C01 . . . 134.8(8) ? P1 Ru1 C02 . . . 101.8(7) ? P1 Ru1 C03 . . . 90.2(6) ? P1 Ru1 C04 . . . 117.8(7) ? P1 Ru1 C05 . . . 151.6(6) ? P2 Ru1 C01 . . . 122.9(8) ? P2 Ru1 C02 . . . 153.4(8) ? P2 Ru1 C03 . . . 132.0(7) ? P2 Ru1 C04 . . . 98.9(7) ? P2 Ru1 C05 . . . 94.9(7) ? C01 Ru1 C02 . . . 35.0(9) ? C01 Ru1 C03 . . . 61.9(8) ? C01 Ru1 C04 . . . 60.5(9) ? C01 Ru1 C05 . . . 36.1(12) ? C02 Ru1 C03 . . . 36.9(9) ? C02 Ru1 C04 . . . 59.4(11) ? C02 Ru1 C05 . . . 58.6(11) ? C03 Ru1 C04 . . . 37.3(10) ? C03 Ru1 C05 . . . 61.7(9) ? C04 Ru1 C05 . . . 36.0(9) ? Co3 Co2 C21 . . . 149.1(7) ? Co3 Co2 C22 . . . 93.7(9) ? Co3 Co2 C3 . . . 52.6(7) ? Co3 Co2 C4 . . . 51.9(7) ? Co3 Co2 P3 . . . 99.5(2) ? C21 Co2 C22 . . . 101.5(13) ? C21 Co2 C3 . . . 96.6(10) ? C21 Co2 C4 . . . 104.0(11) ? C21 Co2 P3 . . . 101.3(8) ? C22 Co2 C3 . . . 110.9(10) ? C22 Co2 C4 . . . 142.7(10) ? C22 Co2 P3 . . . 107.7(8) ? C3 Co2 C4 . . . 39.6(9) ? C3 Co2 P3 . . . 132.8(7) ? C4 Co2 P3 . . . 93.5(7) ? Co2 Co3 C31 . . . 148.1(9) ? Co2 Co3 C32 . . . 102.9(9) ? Co2 Co3 C3 . . . 51.0(5) ? Co2 Co3 C4 . . . 50.4(6) ? Co2 Co3 P4 . . . 94.0(2) ? C31 Co3 C32 . . . 99.2(12) ? C31 Co3 C3 . . . 100.0(10) ? C31 Co3 C4 . . . 99.5(11) ? C31 Co3 P4 . . . 101.3(9) ? C32 Co3 C3 . . . 109.1(13) ? C32 Co3 C4 . . . 145.3(13) ? C32 Co3 P4 . . . 106.9(11) ? C3 Co3 C4 . . . 38.7(10) ? C3 Co3 P4 . . . 134.2(7) ? C4 Co3 P4 . . . 97.7(7) ? Co2 C21 O21 . . . 177(2) ? Co2 C22 O22 . . . 176(2) ? Co3 C31 O31 . . . 178(2) ? Co3 C32 O32 . . . 176(2) ? Ru1 C1 C2 . . . 168.0(15) ? C1 C2 C3 . . . 177.0(18) ? Co2 C3 Co3 . . . 76.4(8) ? Co2 C3 C2 . . . 134.5(15) ? Co2 C3 C4 . . . 69.0(11) ? Co3 C3 C2 . . . 133.1(15) ? Co3 C3 C4 . . . 69.5(15) ? C2 C3 C4 . . . 145(2) ? Co2 C4 Co3 . . . 77.7(8) ? Co2 C4 C3 . . . 71.4(12) ? Co2 C4 H4 . . . 145.5(16) ? Co3 C4 C3 . . . 71.9(14) ? Co3 C4 H4 . . . 133.2(17) ? C3 C4 H4 . . . 127(2) ? Ru1 P1 C111 . . . 107.2(7) ? Ru1 P1 C121 . . . 117.5(9) ? Ru1 P1 C131 . . . 122.7(7) ? C111 P1 C121 . . . 102.5(9) ? C111 P1 C131 . . . 104.9(11) ? C121 P1 C131 . . . 99.7(10) ? P1 C111 C112 . . . 123.4(18) ? P1 C111 C116 . . . 121.0(14) ? C112 C111 C116 . . . 115(2) ? C111 C112 C113 . . . 123(2) ? C111 C112 H112 . . . 119(2) ? C113 C112 H112 . . . 117(2) ? C112 C113 C114 . . . 122(2) ? C112 C113 H113 . . . 118(3) ? C114 C113 H113 . . . 120(2) ? C113 C114 C115 . . . 116(2) ? C113 C114 H114 . . . 122(2) ? C115 C114 H114 . . . 122(3) ? C114 C115 C116 . . . 121(2) ? C114 C115 H115 . . . 120(2) ? C116 C115 H115 . . . 119(2) ? C111 C116 C115 . . . 122.4(19) ? C111 C116 H116 . . . 118(2) ? C115 C116 H116 . . . 120(2) ? P1 C121 C122 . . . 122.7(17) ? P1 C121 C126 . . . 119(2) ? C122 C121 C126 . . . 118(2) ? C121 C122 C123 . . . 120(2) ? C121 C122 H122 . . . 119(2) ? C123 C122 H122 . . . 121(3) ? C122 C123 C124 . . . 119(3) ? C122 C123 H123 . . . 120(3) ? C124 C123 H123 . . . 120(3) ? C123 C124 C125 . . . 121(3) ? C123 C124 H124 . . . 119(4) ? C125 C124 H124 . . . 120(3) ? C124 C125 C126 . . . 119(3) ? C124 C125 H125 . . . 118(3) ? C126 C125 H125 . . . 122(3) ? C121 C126 C125 . . . 122(3) ? C121 C126 H126 . . . 120(2) ? C125 C126 H126 . . . 118(3) ? P1 C131 C132 . . . 123.0(18) ? P1 C131 C136 . . . 119(2) ? C132 C131 C136 . . . 118(2) ? C131 C132 C133 . . . 117(2) ? C131 C132 H132 . . . 122(3) ? C133 C132 H132 . . . 121(3) ? C132 C133 C134 . . . 121(3) ? C132 C133 H133 . . . 120(3) ? C134 C133 H133 . . . 119(3) ? C133 C134 C135 . . . 122(3) ? C133 C134 H134 . . . 117(4) ? C135 C134 H134 . . . 121(3) ? C134 C135 C136 . . . 120(3) ? C134 C135 H135 . . . 120(3) ? C136 C135 H135 . . . 120(3) ? C131 C136 C135 . . . 123(3) ? C131 C136 H136 . . . 118(3) ? C135 C136 H136 . . . 119(3) ? Ru1 P2 C211 . . . 112.8(8) ? Ru1 P2 C221 . . . 112.1(7) ? Ru1 P2 C231 . . . 126.4(8) ? C211 P2 C221 . . . 101.7(11) ? C211 P2 C231 . . . 97.1(9) ? C221 P2 C231 . . . 103.4(10) ? P2 C211 C212 . . . 121.4(17) ? P2 C211 C216 . . . 120.3(18) ? C212 C211 C216 . . . 117.4(19) ? C211 C212 C213 . . . 122(2) ? C211 C212 H212 . . . 119(2) ? C213 C212 H212 . . . 119(3) ? C212 C213 C214 . . . 119(2) ? C212 C213 H213 . . . 122(2) ? C214 C213 H213 . . . 119(2) ? C213 C214 C215 . . . 120(2) ? C213 C214 H214 . . . 123(3) ? C215 C214 H214 . . . 117(3) ? C214 C215 C216 . . . 121(2) ? C214 C215 H215 . . . 121(3) ? C216 C215 H215 . . . 118(3) ? C211 C216 C215 . . . 120(2) ? C211 C216 H216 . . . 118(2) ? C215 C216 H216 . . . 122(2) ? P2 C221 C222 . . . 120(2) ? P2 C221 C226 . . . 120.1(17) ? C222 C221 C226 . . . 118(2) ? C221 C222 C223 . . . 121(2) ? C221 C222 H222 . . . 119(2) ? C223 C222 H222 . . . 120(2) ? C222 C223 C224 . . . 121(2) ? C222 C223 H223 . . . 121(3) ? C224 C223 H223 . . . 118(3) ? C223 C224 C225 . . . 119(3) ? C223 C224 H224 . . . 122(3) ? C225 C224 H224 . . . 120(3) ? C224 C225 C226 . . . 120(3) ? C224 C225 H225 . . . 117(3) ? C226 C225 H225 . . . 122(3) ? C221 C226 C225 . . . 121(2) ? C221 C226 H226 . . . 120(2) ? C225 C226 H226 . . . 119(3) ? P2 C231 C232 . . . 118.9(16) ? P2 C231 C236 . . . 122(2) ? C232 C231 C236 . . . 119(2) ? C231 C232 C233 . . . 122(2) ? C231 C232 H232 . . . 119(2) ? C233 C232 H232 . . . 120(3) ? C232 C233 C234 . . . 120(3) ? C232 C233 H233 . . . 119(3) ? C234 C233 H233 . . . 120(2) ? C233 C234 C235 . . . 118(2) ? C233 C234 H234 . . . 120(3) ? C235 C234 H234 . . . 122(3) ? C234 C235 C236 . . . 124(2) ? C234 C235 H235 . . . 115(3) ? C236 C235 H235 . . . 121(3) ? C231 C236 C235 . . . 117(2) ? C231 C236 H236 . . . 123(2) ? C235 C236 H236 . . . 120(2) ? Co2 P3 C311 . . . 115.0(10) ? Co2 P3 C321 . . . 120.4(9) ? Co2 P3 C0 . . . 109.4(6) ? C311 P3 C321 . . . 102.6(12) ? C311 P3 C0 . . . 102.2(13) ? C321 P3 C0 . . . 105.4(11) ? P3 C311 C312 . . . 121(2) ? P3 C311 C316 . . . 126(3) ? C312 C311 C316 . . . 113(3) ? C311 C312 C313 . . . 123(3) ? C311 C312 H312 . . . 117(3) ? C313 C312 H312 . . . 120(4) ? C312 C313 C314 . . . 118(3) ? C312 C313 H313 . . . 120(4) ? C314 C313 H313 . . . 121(4) ? C313 C314 C315 . . . 119(4) ? C313 C314 H314 . . . 118(5) ? C315 C314 H314 . . . 123(4) ? C314 C315 C316 . . . 121(4) ? C314 C315 H315 . . . 117(4) ? C316 C315 H315 . . . 122(4) ? C311 C316 C315 . . . 126(3) ? C311 C316 H316 . . . 120(4) ? C315 C316 H316 . . . 115(4) ? P3 C321 C322 . . . 119(2) ? P3 C321 C326 . . . 114(2) ? C322 C321 C326 . . . 125(2) ? C321 C322 C323 . . . 122(3) ? C321 C322 H322 . . . 114(3) ? C323 C322 H322 . . . 124(3) ? C322 C323 C324 . . . 112(3) ? C322 C323 H323 . . . 117(4) ? C324 C323 H323 . . . 131(4) ? C323 C324 C325 . . . 123(4) ? C323 C324 H324 . . . 105(4) ? C325 C324 H324 . . . 132(5) ? C324 C325 C326 . . . 119(3) ? C324 C325 H325 . . . 107(4) ? C326 C325 H325 . . . 134(4) ? C321 C326 C325 . . . 114(3) ? C321 C326 H326 . . . 132(4) ? C325 C326 H326 . . . 114(4) ? P3 C0 P4 . . . 109.9(12) ? P3 C0 H0a . . . 110.7(12) ? P3 C0 H0b . . . 111.1(18) ? P4 C0 H0a . . . 110.9(17) ? P4 C0 H0b . . . 111.0(12) ? H0a C0 H0b . . . 103(2) ? Co3 P4 C0 . . . 110.1(8) ? Co3 P4 C411 . . . 111.8(10) ? Co3 P4 C421 . . . 122.3(11) ? C0 P4 C411 . . . 102.2(14) ? C0 P4 C421 . . . 104.6(11) ? C411 P4 C421 . . . 103.9(16) ? P4 C411 C412 . . . 114(3) ? P4 C411 C416 . . . 126(3) ? C412 C411 C416 . . . 120(4) ? C411 C412 C413 . . . 122(5) ? C411 C412 H412 . . . 116(4) ? C413 C412 H412 . . . 122(5) ? C412 C413 C414 . . . 117(5) ? C412 C413 H413 . . . 121(6) ? C414 C413 H413 . . . 121(4) ? C413 C414 C415 . . . 120(4) ? C413 C414 H414 . . . 120(5) ? C415 C414 H414 . . . 120(6) ? C414 C415 C416 . . . 122(4) ? C414 C415 H415 . . . 120(6) ? C416 C415 H415 . . . 118(6) ? C411 C416 C415 . . . 118(4) ? C411 C416 H416 . . . 122(4) ? C415 C416 H416 . . . 120(5) ? P4 C421 C422 . . . 121(3) ? P4 C421 C426 . . . 123(3) ? C422 C421 C426 . . . 116(3) ? C421 C422 C423 . . . 124(3) ? C421 C422 H422 . . . 118(3) ? C423 C422 H422 . . . 118(4) ? C422 C423 C424 . . . 113(4) ? C422 C423 H423 . . . 120(4) ? C424 C423 H423 . . . 126(4) ? C423 C424 C425 . . . 125(4) ? C423 C424 H424 . . . 114(4) ? C425 C424 H424 . . . 122(5) ? C424 C425 C426 . . . 115(4) ? C424 C425 H425 . . . 116(4) ? C426 C425 H425 . . . 129(5) ? C421 C426 C425 . . . 126(3) ? C421 C426 H426 . . . 119(4) ? C425 C426 H426 . . . 116(4) ? Ru1 C01 C02 . . . 71.3(14) ? Ru1 C01 C05 . . . 69.5(16) ? Ru1 C01 H01 . . . 122.7(17) ? C02 C01 C05 . . . 105(2) ? C02 C01 H01 . . . 126(3) ? C05 C01 H01 . . . 129(3) ? Ru1 C02 C01 . . . 73.7(13) ? Ru1 C02 C03 . . . 73.1(12) ? Ru1 C02 H02 . . . 122(2) ? C01 C02 C03 . . . 114(3) ? C01 C02 H02 . . . 125(2) ? C03 C02 H02 . . . 120(2) ? Ru1 C03 C02 . . . 69.9(12) ? Ru1 C03 C04 . . . 71.3(12) ? Ru1 C03 H03 . . . 120.6(18) ? C02 C03 C04 . . . 102(2) ? C02 C03 H03 . . . 132(3) ? C04 C03 H03 . . . 126(2) ? Ru1 C04 C03 . . . 71.4(16) ? Ru1 C04 C05 . . . 69.1(17) ? Ru1 C04 H04 . . . 125.1(16) ? C03 C04 C05 . . . 108(2) ? C03 C04 H04 . . . 127(2) ? C05 C04 H04 . . . 125(3) ? Ru1 C05 C01 . . . 74.4(18) ? Ru1 C05 C04 . . . 74.9(18) ? Ru1 C05 H05 . . . 120(2) ? C01 C05 C04 . . . 111(2) ? C01 C05 H05 . . . 122(3) ? C04 C05 H05 . . . 127(3) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 C2 3.19(2) . . ? Ru1 C111 3.32(2) . . ? Ru1 C121 3.54(2) . . ? Ru1 C131 3.59(2) . . ? Ru1 C211 3.44(2) . . ? Ru1 C216 3.69(2) . . ? Ru1 C221 3.43(2) . . ? Ru1 H122 3.1750(16) . . ? Ru1 H216 3.1583(14) . . ? Ru1 H01 2.8703(17) . . ? Ru1 H02 2.8783(16) . . ? Ru1 H03 2.8721(14) . . ? Ru1 H04 2.9284(19) . . ? Ru1 H05 2.8082(18) . . ? Co2 O21 2.88(2) . . ? Co2 O22 2.95(2) . . ? Co2 C32 3.36(3) . . ? Co2 C2 3.137(17) . . ? Co2 C311 3.38(3) . . ? Co2 C321 3.51(2) . . ? Co2 C0 3.29(2) . . ? Co2 P4 3.414(9) . . ? Co2 H4 2.830(3) . . ? Co2 H322 3.053(3) . . ? Co3 C22 3.16(3) . . ? Co3 O31 2.887(16) . . ? Co3 O32 2.92(2) . . ? Co3 C2 3.16(2) . . ? Co3 P3 3.562(6) . . ? Co3 C0 3.33(2) . . ? Co3 C411 3.34(4) . . ? Co3 C421 3.54(3) . . ? Co3 H4 2.773(4) . . ? Co3 H422 3.251(3) . . ? C21 C22 2.75(4) . . ? C21 C3 2.75(3) . . ? C21 C4 2.87(3) . . ? C21 P3 3.05(3) . . ? O21 P3 3.95(2) . . ? O21 H124 2.474(17) . 2 ? C22 C32 2.99(4) . . ? C22 P3 3.28(3) . . ? C22 H322 2.38(2) . . ? O22 H233 2.61(2) . . ? O22 H322 2.65(2) . . ? O22 H415 2.61(2) . '2 445' ? O31 P4 3.950(17) . . ? O31 H323 2.474(18) . '4 565' ? C31 C32 2.69(4) . . ? C31 C3 2.86(3) . . ? C31 C4 2.82(3) . . ? C31 P4 3.06(2) . . ? C32 P4 3.25(3) . . ? C32 H422 2.63(3) . . ? C1 C3 2.62(3) . . ? C1 P1 3.012(16) . . ? C1 P2 3.11(2) . . ? C1 C01 2.95(3) . . ? C1 H216 2.695(18) . . ? C1 H232 2.439(17) . . ? C2 C4 2.62(3) . . ? C2 P1 3.921(17) . . ? C2 H232 2.696(18) . . ? C3 P3 3.83(2) . . ? C3 P4 3.88(3) . . ? C3 H4 2.09(2) . . ? C4 P3 3.026(18) . . ? C4 P4 3.16(2) . . ? P1 C112 2.82(2) . . ? P1 C116 2.77(3) . . ? P1 C122 2.82(3) . . ? P1 C126 2.80(2) . . ? P1 C132 2.80(3) . . ? P1 C136 2.75(3) . . ? P1 P2 3.566(7) . . ? P1 C02 3.49(2) . . ? P1 C03 3.21(3) . . ? P1 C04 3.88(3) . . ? P1 H112 2.935(4) . . ? P1 H116 2.842(6) . . ? P1 H122 2.907(6) . . ? P1 H126 2.895(5) . . ? P1 H132 2.974(6) . . ? P1 H136 2.817(5) . . ? P1 H02 3.632(6) . . ? P1 H03 3.137(6) . . ? C111 C113 2.39(3) . . ? C111 C114 2.83(3) . . ? C111 C115 2.41(4) . . ? C111 C121 2.85(3) . . ? C111 C131 2.86(3) . . ? C111 H112 2.05(2) . . ? C111 H116 2.04(2) . . ? C111 H132 2.66(2) . . ? C112 C114 2.37(4) . . ? C112 C115 2.69(4) . . ? C112 C116 2.31(3) . . ? C112 H113 2.00(2) . . ? C113 C115 2.33(3) . . ? C113 C116 2.70(3) . . ? C113 H112 1.99(3) . . ? C113 H114 2.06(3) . . ? C114 C116 2.41(3) . . ? C114 H113 2.05(3) . . ? C114 H115 2.06(3) . . ? C115 H114 2.08(2) . . ? C115 H116 2.10(2) . . ? C116 H115 2.07(3) . . ? C116 H132 2.46(3) . . ? C121 C123 2.40(4) . . ? C121 C124 2.77(4) . . ? C121 C125 2.43(3) . . ? C121 C131 2.78(3) . . ? C121 H112 2.56(2) . . ? C121 H122 2.02(3) . . ? C121 H126 2.09(3) . . ? C122 C124 2.42(4) . . ? C122 C125 2.77(4) . . ? C122 C126 2.36(4) . . ? C122 H123 2.13(3) . . ? C123 C125 2.37(5) . . ? C123 C126 2.72(4) . . ? C123 H122 2.09(3) . . ? C123 H124 2.03(3) . . ? C124 C126 2.33(4) . . ? C124 H123 2.11(4) . . ? C124 H125 2.03(4) . . ? C125 H124 1.98(4) . . ? C125 H126 2.05(3) . . ? C126 H125 2.11(2) . . ? C131 C133 2.41(4) . . ? C131 C134 2.78(4) . . ? C131 C135 2.43(4) . . ? C131 H126 2.680(18) . . ? C131 H132 2.12(3) . . ? C131 H136 2.06(2) . . ? C132 C134 2.44(4) . . ? C132 C135 2.79(4) . . ? C132 C136 2.38(4) . . ? C132 H133 2.12(3) . . ? C133 C135 2.32(5) . . ? C133 C136 2.69(4) . . ? C133 H132 2.15(3) . . ? C133 H134 2.05(3) . . ? C134 C136 2.31(5) . . ? C134 H133 2.06(4) . . ? C134 H135 1.98(4) . . ? C135 H134 2.01(3) . . ? C135 H136 2.07(3) . . ? C136 H135 2.07(3) . . ? P2 C212 2.82(3) . . ? P2 C216 2.80(2) . . ? P2 C222 2.77(2) . . ? P2 C226 2.76(3) . . ? P2 C232 2.78(3) . . ? P2 C236 2.82(3) . . ? P2 C01 3.97(2) . . ? P2 C04 3.44(2) . . ? P2 C05 3.28(3) . . ? P2 H122 3.656(4) . . ? P2 H136 3.493(6) . . ? P2 H212 2.914(6) . . ? P2 H216 2.871(5) . . ? P2 H222 2.858(5) . . ? P2 H226 2.872(6) . . ? P2 H232 2.841(6) . . ? P2 H236 2.980(5) . . ? P2 H04 3.566(5) . . ? P2 H05 3.252(6) . . ? C211 C213 2.43(3) . . ? C211 C214 2.79(3) . . ? C211 C215 2.40(3) . . ? C211 C221 2.84(3) . . ? C211 C231 2.77(3) . . ? C211 H212 2.07(2) . . ? C211 H216 2.07(2) . . ? C212 C214 2.37(3) . . ? C212 C215 2.72(3) . . ? C212 C216 2.37(3) . . ? C212 H213 2.09(3) . . ? C213 C215 2.36(4) . . ? C213 C216 2.76(4) . . ? C213 H212 2.07(2) . . ? C213 H214 2.06(2) . . ? C214 C216 2.40(3) . . ? C214 H213 2.04(3) . . ? C214 H215 2.06(3) . . ? C215 H214 2.01(3) . . ? C215 H216 2.11(3) . . ? C216 H215 2.05(2) . . ? C221 C223 2.40(3) . . ? C221 C224 2.79(3) . . ? C221 C225 2.40(4) . . ? C221 C231 2.90(3) . . ? C221 H212 2.65(2) . . ? C221 H222 2.04(2) . . ? C221 H226 2.05(2) . . ? C222 C224 2.38(4) . . ? C222 C225 2.71(4) . . ? C222 C226 2.32(3) . . ? C222 H223 2.10(2) . . ? C223 C225 2.32(4) . . ? C223 C226 2.72(3) . . ? C223 H222 2.09(3) . . ? C223 H224 2.03(3) . . ? C224 C226 2.41(3) . . ? C224 H223 2.00(3) . . ? C224 H225 2.04(3) . . ? C225 H224 2.04(3) . . ? C225 H226 2.10(3) . . ? C226 H225 2.13(3) . . ? C231 C233 2.38(4) . . ? C231 C234 2.75(3) . . ? C231 C235 2.34(3) . . ? C231 H232 2.03(2) . . ? C231 H236 2.08(2) . . ? C232 C234 2.34(3) . . ? C232 C235 2.66(3) . . ? C232 C236 2.35(4) . . ? C232 H233 2.07(3) . . ? C233 C235 2.30(4) . . ? C233 C236 2.74(4) . . ? C233 H232 2.04(3) . . ? C233 H234 2.03(3) . . ? C234 C236 2.40(4) . . ? C234 H233 2.06(3) . . ? C234 H235 1.98(3) . . ? C235 H234 2.06(3) . . ? C235 H236 2.06(3) . . ? C236 H235 2.07(2) . . ? P3 C312 2.73(4) . . ? P3 C316 2.80(4) . . ? P3 C322 2.76(3) . . ? P3 C325 4.02(4) . . ? P3 C326 2.68(4) . . ? P3 P4 2.991(10) . . ? P3 C421 3.76(3) . . ? P3 H4 3.507(5) . . ? P3 H312 2.794(7) . . ? P3 H316 2.956(7) . . ? P3 H322 2.741(6) . . ? P3 H0a 2.353(7) . . ? P3 H0b 2.356(7) . . ? P3 H326 2.899(6) . . ? C311 C313 2.42(5) . . ? C311 C314 2.80(5) . . ? C311 C315 2.42(5) . . ? C311 C321 2.81(4) . . ? C311 C0 2.80(4) . . ? C311 H312 2.03(3) . . ? C311 H316 2.04(3) . . ? C312 C314 2.39(5) . . ? C312 C315 2.67(5) . . ? C312 C316 2.25(5) . . ? C312 H313 2.09(4) . . ? C313 C315 2.29(5) . . ? C313 C316 2.64(4) . . ? C313 H312 2.11(5) . . ? C313 H314 2.05(5) . . ? C314 C316 2.29(6) . . ? C314 H313 2.08(4) . . ? C314 H315 1.96(5) . . ? C315 H314 1.99(4) . . ? C315 H316 2.01(5) . . ? C316 H315 2.11(4) . . ? C316 H0b 2.64(4) . . ? C321 C323 2.49(4) . . ? C321 C324 2.70(4) . . ? C321 C325 2.35(5) . . ? C321 C0 2.89(3) . . ? C321 P4 3.88(2) . . ? C321 H322 1.97(3) . . ? C321 H326 2.12(3) . . ? C322 C324 2.34(5) . . ? C322 C325 2.75(5) . . ? C322 C326 2.42(5) . . ? C322 H323 2.08(3) . . ? C323 C325 2.46(6) . . ? C323 C326 2.94(5) . . ? C323 H322 2.15(4) . . ? C323 H324 1.86(4) . . ? C324 C326 2.49(5) . . ? C324 H323 2.11(5) . . ? C324 H325 1.94(5) . . ? C325 H324 2.21(4) . . ? C325 H326 2.05(4) . . ? C326 H325 2.23(4) . . ? C0 C411 2.85(3) . . ? C0 C421 2.90(4) . . ? C0 H316 2.64(2) . . ? C0 H416 2.686(19) . . ? P4 C412 2.67(5) . . ? P4 C413 3.95(4) . . ? P4 C415 4.04(5) . . ? P4 C416 2.78(5) . . ? P4 C422 2.77(3) . . ? P4 C426 2.79(4) . . ? P4 H4 3.638(7) . . ? P4 H0a 2.384(6) . . ? P4 H0b 2.383(7) . . ? P4 H412 2.652(7) . . ? P4 H416 2.980(6) . . ? P4 H422 2.845(6) . . ? P4 H426 2.893(7) . . ? C411 C413 2.36(5) . . ? C411 C414 2.69(5) . . ? C411 C415 2.30(6) . . ? C411 C421 2.86(4) . . ? C411 H412 2.05(4) . . ? C411 H416 2.06(4) . . ? C412 C414 2.31(7) . . ? C412 C415 2.63(6) . . ? C412 C416 2.31(7) . . ? C412 H413 2.01(5) . . ? C413 C415 2.31(7) . . ? C413 C416 2.73(7) . . ? C413 H412 2.09(5) . . ? C413 H414 2.01(6) . . ? C414 C416 2.36(6) . . ? C414 H413 2.04(6) . . ? C414 H415 1.96(5) . . ? C415 H414 1.95(7) . . ? C415 H416 2.12(7) . . ? C416 H415 2.02(5) . . ? C421 C423 2.44(5) . . ? C421 C424 2.72(5) . . ? C421 C425 2.40(5) . . ? C421 H412 2.65(2) . . ? C421 H422 2.03(3) . . ? C421 H426 2.04(3) . . ? C422 C424 2.33(6) . . ? C422 C425 2.73(6) . . ? C422 C426 2.29(5) . . ? C422 H423 2.13(3) . . ? C423 C425 2.44(7) . . ? C423 C426 2.74(5) . . ? C423 H422 2.07(5) . . ? C423 H424 2.01(5) . . ? C424 C426 2.29(5) . . ? C424 H423 2.15(5) . . ? C424 H425 2.00(5) . . ? C425 H424 2.09(5) . . ? C425 H426 2.00(5) . . ? C426 H425 2.08(4) . . ? C01 C03 2.30(3) . . ? C01 C04 2.25(3) . . ? C01 H02 2.10(3) . . ? C01 H05 2.08(3) . . ? C02 C04 2.20(4) . . ? C02 C05 2.14(4) . . ? C02 H01 2.05(2) . . ? C02 H03 2.19(2) . . ? C03 C05 2.26(3) . . ? C03 H02 2.12(3) . . ? C03 H04 2.18(3) . . ? C04 H03 2.17(3) . . ? C04 H05 2.12(2) . . ? C05 H01 2.11(3) . . ? C05 H04 2.10(3) . . ? H112 H113 2.2511(3) . . ? H113 H114 2.3750(3) . . ? H115 H116 2.3877(3) . . ? H115 H414 2.1957(3) . '3 576' ? H116 H132 2.2184(3) . . ? H123 H124 2.3758(3) . . ? H124 H125 2.2849(3) . . ? H125 H126 2.3970(3) . . ? H133 H134 2.3306(3) . . ? H134 H135 2.3054(3) . . ? H135 H136 2.3757(3) . . ? H136 H222 2.3744(3) . . ? H212 H213 2.3981(4) . . ? H213 H214 2.3795(3) . . ? H214 H215 2.3240(3) . . ? H215 H216 2.3894(4) . . ? H222 H02 2.2624(4) . '2 545' ? H223 H224 2.3153(3) . . ? H224 H225 2.3167(3) . . ? H232 H233 2.3573(3) . . ? H233 H234 2.3551(3) . . ? H234 H235 2.2995(3) . . ? H235 H236 2.3761(3) . . ? H313 H314 2.3657(3) . . ? H314 H315 2.2742(4) . . ? H315 H316 2.3399(3) . . ? H316 H0b 1.9444(2) . . ? H323 H324 2.3121(3) . . ? H0a H0b 1.5515(2) . . ? H0b H416 2.0285(3) . . ? H412 H413 2.3969(4) . . ? H413 H414 2.3424(4) . . ? H414 H415 2.2534(3) . . ? H415 H416 2.3553(4) . . ? H423 H424 2.3995(3) . . ? H424 H425 2.3275(4) . . ? H425 H426 2.3844(3) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 2768 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 20 _reflns_limit_k_min 0 _reflns_limit_k_max 20 _reflns_limit_l_min -26 _reflns_limit_l_max 25 _reflns_number_observed ? _reflns_d_resolution_high .836 _reflns_d_resolution_low 15.905 _diffrn_reflns_av_sigmaI/netI .499 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 3 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .285 _refine_ls_wR_factor_all .098 _refine_ls_goodness_of_fit_all 1.029 _refine_ls_shift/su_mean .002 data_br651 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C92 H78 Cl8 P4 Ru2' _chemical_formula_moiety ? _chemical_formula_weight 1793.3 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/n_1 _symmetry_space_group_name_Hall -p_2yn loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 12.4080(10) _cell_length_b 15.398(2) _cell_length_c 21.246(3) _cell_angle_alpha 90.00000 _cell_angle_beta 97.833(2) _cell_angle_gamma 90.00000 _cell_volume 4021.4(9) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.481 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 3403 _cell_measurement_theta_min 2 _cell_measurement_theta_max 28 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu .768 _exptl_crystal_description prism _exptl_crystal_size_max .17 _exptl_crystal_size_mid .17 _exptl_crystal_size_min .10 _exptl_crystal_size_rad ? _exptl_crystal_colour brown _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 .700 _exptl_absorpt_correction_T_max .942 _diffrn_reflns_number 48326 _reflns_number_total 9240 _reflns_Friedel_coverage 0 _reflns_number_gt 5146 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 27.51 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .111 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .054 _refine_ls_wR_factor_ref .054 _refine_ls_goodness_of_fit_ref 1.256 _refine_ls_number_reflns 5146 _refine_ls_number_parameters 489 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .057 _refine_diff_density_min -.679 _refine_diff_density_max 1.539 _refine_ls_extinction_method none _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack .00000 # 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 ? 0 184 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 156 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cl ? 0 16 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1' P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1' Ru ? 0 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 .30583(4) .71609(3) .46348(2) .0232(2) Uani ? ? 1.00000 ? ? P1 .18702(13) .82774(10) .47437(7) .0277(9) Uani ? ? 1.00000 ? ? C111 .1764(5) .8435(4) .5598(3) .031(3) Uani ? ? 1.00000 ? ? C112 .1566(5) .7717(4) .5965(3) .033(3) Uani ? ? 1.00000 ? ? C113 .1544(5) .7805(4) .6615(3) .040(4) Uani ? ? 1.00000 ? ? C114 .1738(6) .8600(4) .6908(3) .048(4) Uani ? ? 1.00000 ? ? C115 .1947(6) .9311(4) .6548(3) .047(4) Uani ? ? 1.00000 ? ? C116 .1956(6) .9233(4) .5902(3) .042(4) Uani ? ? 1.00000 ? ? C121 .0456(5) .8198(3) .4372(3) .029(3) Uani ? ? 1.00000 ? ? C122 -.0328(5) .7751(4) .4659(3) .040(4) Uani ? ? 1.00000 ? ? C123 -.1374(5) .7654(4) .4351(3) .052(4) Uani ? ? 1.00000 ? ? C124 -.1663(5) .7992(5) .3756(3) .055(5) Uani ? ? 1.00000 ? ? C125 -.0897(5) .8428(4) .3464(3) .042(4) Uani ? ? 1.00000 ? ? C126 .0140(5) .8532(4) .3768(3) .034(4) Uani ? ? 1.00000 ? ? C131 .2213(5) .9384(4) .4518(3) .035(4) Uani ? ? 1.00000 ? ? C132 .3291(6) .9579(4) .4456(3) .043(4) Uani ? ? 1.00000 ? ? C133 .3588(6) 1.0438(4) .4331(3) .057(5) Uani ? ? 1.00000 ? ? C134 .2821(6) 1.1083(4) .4269(3) .054(5) Uani ? ? 1.00000 ? ? C135 .1745(7) 1.0886(4) .4326(3) .056(5) Uani ? ? 1.00000 ? ? C136 .1446(5) 1.0059(4) .4461(3) .041(4) Uani ? ? 1.00000 ? ? P2 .29170(11) .71266(9) .35437(6) .0222(7) Uani ? ? 1.00000 ? ? C211 .3559(4) .6163(3) .3232(3) .024(3) Uani ? ? 1.00000 ? ? C212 .3642(5) .5398(4) .3583(3) .029(3) Uani ? ? 1.00000 ? ? C213 .4064(5) .4652(3) .3353(3) .033(3) Uani ? ? 1.00000 ? ? C214 .4415(5) .4660(4) .2768(3) .035(4) Uani ? ? 1.00000 ? ? C215 .4325(5) .5411(4) .2403(3) .036(4) Uani ? ? 1.00000 ? ? C216 .3907(5) .6166(4) .2639(3) .032(3) Uani ? ? 1.00000 ? ? C221 .1636(4) .7083(3) .3000(2) .022(3) Uani ? ? 1.00000 ? ? C222 .0723(5) .6702(4) .3185(3) .029(3) Uani ? ? 1.00000 ? ? C223 -.0221(5) .6610(4) .2763(3) .034(4) Uani ? ? 1.00000 ? ? C224 -.0259(5) .6900(4) .2146(3) .034(3) Uani ? ? 1.00000 ? ? C225 .0647(5) .7260(4) .1951(3) .031(3) Uani ? ? 1.00000 ? ? C226 .1589(5) .7356(4) .2368(3) .029(3) Uani ? ? 1.00000 ? ? C231 .3660(5) .8027(3) .3239(2) .025(3) Uani ? ? 1.00000 ? ? C232 .3127(5) .8798(3) .3045(3) .030(3) Uani ? ? 1.00000 ? ? C233 .3698(5) .9519(4) .2859(3) .035(4) Uani ? ? 1.00000 ? ? C234 .4801(6) .9471(4) .2883(3) .045(4) Uani ? ? 1.00000 ? ? C235 .5348(5) .8718(4) .3071(3) .046(4) Uani ? ? 1.00000 ? ? C236 .4782(5) .7991(4) .3255(3) .038(4) Uani ? ? 1.00000 ? ? C1 .1825(4) .6339(3) .4688(2) .023(3) Uani ? ? 1.00000 ? ? C2 .1123(5) .5838(3) .4798(2) .026(3) Uani ? ? 1.00000 ? ? C3 .0331(5) .5264(4) .4936(3) .029(3) Uani ? ? 1.00000 ? ? C01 .4235(5) .6257(4) .5187(3) .037(4) Uani ? ? 1.00000 ? ? C02 .4783(5) .6701(4) .4745(3) .036(4) Uani ? ? 1.00000 ? ? C03 .4807(5) .7592(4) .4880(3) .036(4) Uani ? ? 1.00000 ? ? C04 .4251(5) .7708(4) .5406(3) .036(4) Uani ? ? 1.00000 ? ? C05 .3894(5) .6894(4) .5605(3) .039(4) Uani ? ? 1.00000 ? ? C10 .1581(6) .3974(4) .3942(3) .057(5) Uani ? ? 1.00000 ? ? Cl11 .26969(16) .37375(13) .45230(9) .0612(12) Uani ? ? 1.00000 ? ? Cl12 .09837(18) .30653(12) .35930(9) .0651(13) Uani ? ? 1.00000 ? ? C20 .2152(6) .4702(5) .6121(3) .064(5) Uani ? ? 1.00000 ? ? Cl21 .1752(3) .53998(14) .66773(12) .112(2) Uani ? ? 1.00000 ? ? Cl22 .33448(18) .41595(16) .63478(10) .0640(15) Uani ? ? .883(4) ? ? Cl22' .214(2) .3835(15) .6121(10) .121(19) Uani ? ? .117(4) ? ? H112 .14448 .71603 .57673 .04500 Uiso ? ? 1.00000 ? ? H113 .13993 .73046 .68619 .05100 Uiso ? ? 1.00000 ? ? H114 .17344 .86514 .73598 .06000 Uiso ? ? 1.00000 ? ? H115 .20797 .98664 .67579 .05900 Uiso ? ? 1.00000 ? ? H116 .20888 .97328 .56524 .05200 Uiso ? ? 1.00000 ? ? H122 -.01306 .75107 .50845 .05100 Uiso ? ? 1.00000 ? ? H123 -.19198 .73298 .45505 .05900 Uiso ? ? 1.00000 ? ? H124 -.24064 .79076 .35408 .06900 Uiso ? ? 1.00000 ? ? H125 -.11121 .86686 .30387 .05300 Uiso ? ? 1.00000 ? ? H126 .06785 .88278 .35550 .04400 Uiso ? ? 1.00000 ? ? H132 .38349 .91169 .44900 .05500 Uiso ? ? 1.00000 ? ? H133 .43398 1.05709 .42917 .07500 Uiso ? ? 1.00000 ? ? H134 .30406 1.16781 .41890 .06800 Uiso ? ? 1.00000 ? ? H135 .12180 1.13437 .42744 .07000 Uiso ? ? 1.00000 ? ? H136 .06964 .99301 .45093 .04900 Uiso ? ? 1.00000 ? ? H212 .33796 .53907 .39866 .03500 Uiso ? ? 1.00000 ? ? H213 .41091 .41278 .36044 .04000 Uiso ? ? 1.00000 ? ? H214 .47183 .41409 .26032 .04500 Uiso ? ? 1.00000 ? ? H215 .45682 .54136 .19868 .04300 Uiso ? ? 1.00000 ? ? H216 .38516 .66915 .23874 .04000 Uiso ? ? 1.00000 ? ? H222 .07491 .65029 .36209 .03800 Uiso ? ? 1.00000 ? ? H223 -.08464 .63402 .28983 .04500 Uiso ? ? 1.00000 ? ? H224 -.09251 .68477 .18516 .04200 Uiso ? ? 1.00000 ? ? H225 .06175 .74496 .15163 .04000 Uiso ? ? 1.00000 ? ? H226 .22273 .76062 .22235 .03300 Uiso ? ? 1.00000 ? ? H232 .23524 .88279 .30356 .03900 Uiso ? ? 1.00000 ? ? H233 .33077 1.00359 .27131 .04300 Uiso ? ? 1.00000 ? ? H234 .52058 .99696 .27670 .05600 Uiso ? ? 1.00000 ? ? H235 .61347 .86772 .30747 .05600 Uiso ? ? 1.00000 ? ? H236 .51706 .74660 .33923 .04900 Uiso ? ? 1.00000 ? ? H01 .41161 .56402 .52096 .04400 Uiso ? ? 1.00000 ? ? H02 .51069 .64180 .44075 .04800 Uiso ? ? 1.00000 ? ? H03 .51328 .80407 .46471 .05000 Uiso ? ? 1.00000 ? ? H04 .41273 .82484 .56100 .04600 Uiso ? ? 1.00000 ? ? H05 .34993 .67964 .59566 .04900 Uiso ? ? 1.00000 ? ? H10a .18097 .43461 .36214 .06700 Uiso ? ? 1.00000 ? ? H10b .10397 .42991 .41376 .06700 Uiso ? ? 1.00000 ? ? H20a .22225 .50182 .57324 .07300 Uiso ? ? .883(4) ? ? H20b .15801 .42722 .60017 .07300 Uiso ? ? .883(4) ? ? H20'a .28876 .48096 .60921 .07300 Uiso ? ? .117(4) ? ? H20'b .17299 .48692 .57124 .07300 Uiso ? ? .117(4) ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru .0267(3) .0229(2) .0193(2) -.0024(2) .00099(17) -.0001(2) P1 .0372(10) .0229(8) .0241(9) -.0020(7) .0084(7) -.0010(7) C111 .040(4) .028(3) .026(3) .004(3) .007(3) -.001(3) C112 .040(4) .036(4) .027(3) -.003(3) .010(3) -.002(3) C113 .048(4) .046(4) .029(4) .002(3) .013(3) .006(3) C114 .057(5) .059(5) .029(4) .014(4) .010(3) -.012(3) C115 .067(5) .040(4) .036(4) .014(4) .012(4) -.010(3) C116 .060(5) .035(4) .032(4) .012(3) .007(3) -.000(3) C121 .036(4) .018(3) .036(4) .005(3) .012(3) .002(3) C122 .039(4) .045(4) .038(4) .005(3) .007(3) .011(3) C123 .040(4) .059(5) .057(5) -.005(4) .013(4) .013(4) C124 .033(4) .066(5) .062(5) .001(4) -.009(4) .016(4) C125 .042(4) .038(4) .047(4) .012(3) .010(3) .017(3) C126 .036(4) .029(3) .038(4) .004(3) .006(3) .011(3) C131 .056(5) .027(3) .024(3) -.009(3) .010(3) -.002(3) C132 .063(5) .030(4) .035(4) -.006(3) .010(3) -.002(3) C133 .081(6) .041(4) .050(5) -.033(4) .017(4) -.005(4) C134 .093(6) .022(4) .048(5) -.014(4) .012(4) .000(3) C135 .107(7) .019(3) .043(4) .006(4) .011(4) .002(3) C136 .057(5) .025(3) .043(4) .002(3) .012(4) .003(3) P2 .0250(8) .0202(7) .0211(8) -.0006(7) .0026(6) .0014(7) C211 .024(3) .022(3) .024(3) .001(2) -.000(3) -.001(2) C212 .037(4) .030(3) .021(3) -.002(3) .004(3) .001(3) C213 .042(4) .022(3) .034(4) .003(3) .003(3) .002(3) C214 .042(4) .024(3) .039(4) .004(3) .006(3) -.011(3) C215 .040(4) .035(4) .033(4) .003(3) .012(3) -.007(3) C216 .043(4) .027(3) .028(4) .000(3) .007(3) .003(3) C221 .024(3) .018(3) .022(3) .001(2) -.001(2) -.003(2) C222 .032(4) .027(3) .027(3) .000(3) .000(3) -.002(3) C223 .030(4) .037(4) .035(4) -.009(3) .002(3) .002(3) C224 .036(4) .033(4) .029(4) -.000(3) -.010(3) -.002(3) C225 .040(4) .029(3) .021(3) -.002(3) -.001(3) .003(3) C226 .029(4) .034(4) .025(3) -.003(3) .003(3) -.000(3) C231 .030(3) .025(3) .018(3) -.003(2) .002(3) .004(2) C232 .034(4) .028(3) .028(3) .002(3) .006(3) .001(3) C233 .039(4) .030(3) .037(4) .001(3) .007(3) .007(3) C234 .058(5) .027(4) .050(5) -.008(3) .009(4) .010(3) C235 .026(4) .054(4) .059(5) -.009(3) .006(3) .014(4) C236 .031(4) .041(4) .040(4) -.002(3) .002(3) .010(3) C1 .028(4) .029(3) .013(3) -.003(3) -.000(2) -.002(2) C2 .030(4) .027(3) .021(3) .002(3) .000(3) .001(2) C3 .033(4) .030(4) .025(3) -.001(3) .003(3) .003(3) C01 .033(4) .038(4) .036(4) .005(3) -.010(3) .006(3) C02 .024(4) .055(4) .028(4) .004(3) .001(3) .002(3) C03 .031(4) .045(4) .030(4) -.007(3) -.005(3) -.001(3) C04 .034(4) .041(4) .031(4) -.009(3) -.007(3) -.002(3) C05 .036(4) .057(4) .020(3) -.003(3) -.006(3) .003(3) C10 .055(5) .046(4) .065(5) .004(4) -.005(4) -.006(4) Cl11 .0612(14) .0676(13) .0510(12) -.0120(10) -.0060(10) .0220(10) Cl12 .0869(16) .0507(12) .0542(13) -.0119(10) -.0036(11) -.0044(9) C20 .063(6) .078(6) .048(5) .013(4) .002(4) .020(4) Cl21 .204(3) .0566(15) .0891(19) .0364(17) .069(2) .0115(13) Cl22 .0434(15) .103(2) .0447(14) .0115(12) .0012(10) .0093(12) Cl22' .20(3) .113(18) .062(14) .072(18) .053(16) .023(12) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Ru P1 . . 2.2968(17) ? Ru P2 . . 2.3015(15) ? Ru C1 . . 2.001(6) ? Ru C01 . . 2.231(6) ? Ru C02 . . 2.236(6) ? Ru C03 . . 2.262(6) ? Ru C04 . . 2.219(6) ? Ru C05 . . 2.217(6) ? P1 C111 . . 1.854(6) ? P1 C121 . . 1.828(6) ? P1 C131 . . 1.835(6) ? C111 C112 . . 1.394(8) ? C111 C116 . . 1.393(8) ? C112 C113 . . 1.392(8) ? C112 H112 . . .957(6) ? C113 C114 . . 1.380(9) ? C113 H113 . . .962(6) ? C114 C115 . . 1.379(9) ? C114 H114 . . .964(6) ? C115 C116 . . 1.381(9) ? C115 H115 . . .968(6) ? C116 H116 . . .961(6) ? C121 C122 . . 1.398(9) ? C121 C126 . . 1.388(8) ? C122 C123 . . 1.380(9) ? C122 H122 . . .976(6) ? C123 C124 . . 1.370(10) ? C123 H123 . . .982(7) ? C124 C125 . . 1.378(10) ? C124 H124 . . .981(6) ? C125 C126 . . 1.369(8) ? C125 H125 . . .979(6) ? C126 H126 . . .970(6) ? C131 C132 . . 1.395(10) ? C131 C136 . . 1.403(9) ? C132 C133 . . 1.409(9) ? C132 H132 . . .976(6) ? C133 C134 . . 1.369(10) ? C133 H133 . . .970(8) ? C134 C135 . . 1.390(12) ? C134 H134 . . .978(6) ? C135 C136 . . 1.368(9) ? C135 H135 . . .958(7) ? C136 H136 . . .970(7) ? P2 C211 . . 1.850(5) ? P2 C221 . . 1.834(5) ? P2 C231 . . 1.831(6) ? C211 C212 . . 1.390(7) ? C211 C216 . . 1.387(8) ? C212 C213 . . 1.380(8) ? C212 H212 . . .957(6) ? C213 C214 . . 1.372(9) ? C213 H213 . . .965(5) ? C214 C215 . . 1.389(8) ? C214 H214 . . .969(6) ? C215 C216 . . 1.394(8) ? C215 H215 . . .973(6) ? C216 H216 . . .966(6) ? C221 C222 . . 1.381(8) ? C221 C226 . . 1.401(8) ? C222 C223 . . 1.383(8) ? C222 H222 . . .971(6) ? C223 C224 . . 1.379(8) ? C223 H223 . . .958(6) ? C224 C225 . . 1.368(9) ? C224 H224 . . .969(6) ? C225 C226 . . 1.375(8) ? C225 H225 . . .964(5) ? C226 H226 . . .967(6) ? C231 C232 . . 1.393(7) ? C231 C236 . . 1.389(8) ? C232 C233 . . 1.402(8) ? C232 H232 . . .960(6) ? C233 C234 . . 1.366(9) ? C233 H233 . . .961(6) ? C234 C235 . . 1.376(9) ? C234 H234 . . .967(6) ? C235 C236 . . 1.406(9) ? C235 H235 . . .977(6) ? C236 H236 . . .965(6) ? C1 C2 . . 1.210(8) ? C2 C3 . . 1.382(8) ? C3 C3 . '3 566' 1.212(8) ? C01 C02 . . 1.410(9) ? C01 C05 . . 1.426(9) ? C01 H01 . . .964(6) ? C02 C03 . . 1.401(9) ? C02 H02 . . .972(6) ? C03 C04 . . 1.401(9) ? C03 H03 . . .970(6) ? C04 C05 . . 1.415(9) ? C04 H04 . . .960(6) ? C05 H05 . . .958(6) ? C10 Cl11 . . 1.763(7) ? C10 Cl12 . . 1.705(7) ? C10 H10a . . .961(7) ? C10 H10b . . .975(8) ? C20 Cl21 . . 1.719(8) ? C20 Cl22 . . 1.710(8) ? C20 Cl22' . . 1.34(2) ? C20 H20a . . .973(8) ? C20 H20b . . .978(8) ? C20 H20'a . . .938(8) ? C20 H20'b . . .986(7) ? Cl22 Cl22' . . 1.59(3) ? Cl22 H20'a . . 1.239(2) ? Cl22' H20b . . .98(3) ? H20a H20'b . . .64881(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 P2 . . . 99.02(5) ? P1 Ru C1 . . . 87.81(16) ? P1 Ru C01 . . . 142.84(16) ? P1 Ru C02 . . . 147.64(16) ? P1 Ru C03 . . . 111.47(16) ? P1 Ru C04 . . . 90.81(16) ? P1 Ru C05 . . . 105.70(17) ? P2 Ru C1 . . . 95.09(15) ? P2 Ru C01 . . . 118.03(17) ? P2 Ru C02 . . . 92.21(15) ? P2 Ru C03 . . . 100.26(16) ? P2 Ru C04 . . . 134.73(17) ? P2 Ru C05 . . . 153.45(17) ? C1 Ru C01 . . . 91.5(2) ? C1 Ru C02 . . . 121.5(2) ? C1 Ru C03 . . . 152.8(2) ? C1 Ru C04 . . . 129.6(2) ? C1 Ru C05 . . . 95.4(2) ? C01 Ru C02 . . . 36.8(2) ? C01 Ru C03 . . . 61.5(2) ? C01 Ru C04 . . . 61.7(2) ? C01 Ru C05 . . . 37.4(2) ? C02 Ru C03 . . . 36.3(2) ? C02 Ru C04 . . . 60.7(2) ? C02 Ru C05 . . . 61.6(2) ? C03 Ru C04 . . . 36.4(2) ? C03 Ru C05 . . . 61.8(2) ? C04 Ru C05 . . . 37.2(2) ? Ru P1 C111 . . . 109.18(19) ? Ru P1 C121 . . . 119.84(19) ? Ru P1 C131 . . . 119.6(2) ? C111 P1 C121 . . . 103.9(3) ? C111 P1 C131 . . . 100.6(3) ? C121 P1 C131 . . . 101.1(3) ? P1 C111 C112 . . . 119.1(4) ? P1 C111 C116 . . . 122.6(5) ? C112 C111 C116 . . . 118.2(5) ? C111 C112 C113 . . . 120.4(5) ? C111 C112 H112 . . . 119.6(5) ? C113 C112 H112 . . . 120.0(6) ? C112 C113 C114 . . . 120.5(6) ? C112 C113 H113 . . . 119.6(6) ? C114 C113 H113 . . . 119.9(6) ? C113 C114 C115 . . . 119.3(6) ? C113 C114 H114 . . . 119.8(6) ? C115 C114 H114 . . . 120.9(6) ? C114 C115 C116 . . . 120.6(6) ? C114 C115 H115 . . . 118.7(6) ? C116 C115 H115 . . . 120.7(6) ? C111 C116 C115 . . . 120.9(6) ? C111 C116 H116 . . . 118.9(6) ? C115 C116 H116 . . . 120.2(6) ? P1 C121 C122 . . . 121.9(4) ? P1 C121 C126 . . . 120.5(5) ? C122 C121 C126 . . . 117.4(5) ? C121 C122 C123 . . . 120.8(6) ? C121 C122 H122 . . . 119.3(6) ? C123 C122 H122 . . . 119.9(6) ? C122 C123 C124 . . . 120.4(6) ? C122 C123 H123 . . . 120.7(6) ? C124 C123 H123 . . . 118.8(6) ? C123 C124 C125 . . . 119.4(6) ? C123 C124 H124 . . . 119.4(7) ? C125 C124 H124 . . . 121.2(7) ? C124 C125 C126 . . . 120.4(6) ? C124 C125 H125 . . . 118.8(6) ? C126 C125 H125 . . . 120.8(6) ? C121 C126 C125 . . . 121.4(6) ? C121 C126 H126 . . . 118.7(6) ? C125 C126 H126 . . . 119.9(6) ? P1 C131 C132 . . . 118.9(4) ? P1 C131 C136 . . . 122.1(5) ? C132 C131 C136 . . . 118.7(5) ? C131 C132 C133 . . . 119.9(6) ? C131 C132 H132 . . . 119.9(6) ? C133 C132 H132 . . . 120.1(7) ? C132 C133 C134 . . . 120.2(7) ? C132 C133 H133 . . . 119.6(7) ? C134 C133 H133 . . . 120.2(6) ? C133 C134 C135 . . . 119.7(6) ? C133 C134 H134 . . . 119.4(8) ? C135 C134 H134 . . . 120.9(7) ? C134 C135 C136 . . . 120.8(6) ? C134 C135 H135 . . . 118.6(6) ? C136 C135 H135 . . . 120.6(8) ? C131 C136 C135 . . . 120.5(6) ? C131 C136 H136 . . . 119.2(6) ? C135 C136 H136 . . . 120.2(6) ? Ru P2 C211 . . . 113.70(17) ? Ru P2 C221 . . . 125.14(19) ? Ru P2 C231 . . . 111.48(17) ? C211 P2 C221 . . . 97.1(2) ? C211 P2 C231 . . . 102.6(3) ? C221 P2 C231 . . . 103.9(2) ? P2 C211 C212 . . . 119.4(4) ? P2 C211 C216 . . . 121.7(4) ? C212 C211 C216 . . . 118.8(5) ? C211 C212 C213 . . . 121.2(5) ? C211 C212 H212 . . . 118.8(5) ? C213 C212 H212 . . . 119.9(5) ? C212 C213 C214 . . . 119.8(5) ? C212 C213 H213 . . . 119.7(6) ? C214 C213 H213 . . . 120.5(6) ? C213 C214 C215 . . . 120.1(5) ? C213 C214 H214 . . . 120.5(5) ? C215 C214 H214 . . . 119.4(6) ? C214 C215 C216 . . . 120.0(6) ? C214 C215 H215 . . . 120.0(6) ? C216 C215 H215 . . . 120.0(6) ? C211 C216 C215 . . . 120.0(5) ? C211 C216 H216 . . . 119.9(6) ? C215 C216 H216 . . . 120.1(6) ? P2 C221 C222 . . . 120.7(4) ? P2 C221 C226 . . . 120.8(4) ? C222 C221 C226 . . . 118.2(5) ? C221 C222 C223 . . . 121.0(5) ? C221 C222 H222 . . . 118.9(5) ? C223 C222 H222 . . . 120.1(6) ? C222 C223 C224 . . . 120.0(6) ? C222 C223 H223 . . . 119.9(6) ? C224 C223 H223 . . . 120.1(6) ? C223 C224 C225 . . . 119.8(5) ? C223 C224 H224 . . . 120.2(6) ? C225 C224 H224 . . . 120.1(6) ? C224 C225 C226 . . . 120.7(5) ? C224 C225 H225 . . . 119.2(5) ? C226 C225 H225 . . . 120.2(6) ? C221 C226 C225 . . . 120.4(5) ? C221 C226 H226 . . . 119.6(5) ? C225 C226 H226 . . . 120.0(5) ? P2 C231 C232 . . . 120.5(4) ? P2 C231 C236 . . . 120.8(4) ? C232 C231 C236 . . . 118.4(5) ? C231 C232 C233 . . . 121.4(5) ? C231 C232 H232 . . . 118.7(5) ? C233 C232 H232 . . . 119.9(5) ? C232 C233 C234 . . . 119.3(5) ? C232 C233 H233 . . . 119.7(6) ? C234 C233 H233 . . . 120.9(6) ? C233 C234 C235 . . . 120.5(6) ? C233 C234 H234 . . . 120.1(6) ? C235 C234 H234 . . . 119.4(7) ? C234 C235 C236 . . . 120.5(6) ? C234 C235 H235 . . . 120.6(7) ? C236 C235 H235 . . . 118.9(6) ? C231 C236 C235 . . . 119.9(5) ? C231 C236 H236 . . . 119.9(6) ? C235 C236 H236 . . . 120.2(6) ? Ru C1 C2 . . . 172.2(4) ? C1 C2 C3 . . . 178.8(6) ? C2 C3 C3 . . '3 566' 177.3(6) ? Ru C01 C02 . . . 71.8(3) ? Ru C01 C05 . . . 70.8(3) ? Ru C01 H01 . . . 123.2(4) ? C02 C01 C05 . . . 107.0(5) ? C02 C01 H01 . . . 127.0(6) ? C05 C01 H01 . . . 125.9(6) ? Ru C02 C01 . . . 71.4(3) ? Ru C02 C03 . . . 72.9(4) ? Ru C02 H02 . . . 123.4(4) ? C01 C02 C03 . . . 109.7(5) ? C01 C02 H02 . . . 124.0(6) ? C03 C02 H02 . . . 126.3(6) ? Ru C03 C02 . . . 70.9(3) ? Ru C03 C04 . . . 70.1(3) ? Ru C03 H03 . . . 123.0(4) ? C02 C03 C04 . . . 106.8(5) ? C02 C03 H03 . . . 126.2(6) ? C04 C03 H03 . . . 126.9(6) ? Ru C04 C03 . . . 73.5(3) ? Ru C04 C05 . . . 71.3(3) ? Ru C04 H04 . . . 122.1(4) ? C03 C04 C05 . . . 109.5(5) ? C03 C04 H04 . . . 126.7(6) ? C05 C04 H04 . . . 123.8(6) ? Ru C05 C01 . . . 71.8(3) ? Ru C05 C04 . . . 71.5(3) ? Ru C05 H05 . . . 122.0(5) ? C01 C05 C04 . . . 106.9(5) ? C01 C05 H05 . . . 127.2(6) ? C04 C05 H05 . . . 125.9(6) ? Cl11 C10 Cl12 . . . 112.8(4) ? Cl11 C10 H10a . . . 109.9(6) ? Cl11 C10 H10b . . . 109.1(6) ? Cl12 C10 H10a . . . 109.5(6) ? Cl12 C10 H10b . . . 108.8(6) ? H10a C10 H10b . . . 106.5(6) ? Cl21 C20 Cl22 . . . 115.6(4) ? Cl21 C20 Cl22' . . . 128.4(12) ? Cl21 C20 H20a . . . 109.8(6) ? Cl21 C20 H20b . . . 109.5(6) ? Cl21 C20 H20'a . . . 108.0(6) ? Cl21 C20 H20'b . . . 105.9(6) ? Cl22 C20 Cl22' . . . 61.4(12) ? Cl22 C20 H20a . . . 108.0(6) ? Cl22 C20 H20b . . . 108.2(6) ? Cl22 C20 H20'a . . . 45.0(3) ? Cl22 C20 H20'b . . . 135.3(7) ? Cl22' C20 H20a . . . 120.1(11) ? Cl22' C20 H20b . . . 46.8(12) ? Cl22' C20 H20'a . . . 100.9(14) ? Cl22' C20 H20'b . . . 104.8(11) ? H20a C20 H20b . . . 105.3(6) ? H20a C20 H20'a . . . 69.8(5) ? H20a C20 H20'b . . . 38.7(3) ? H20b C20 H20'a . . . 141.3(9) ? H20b C20 H20'b . . . 70.6(5) ? H20'a C20 H20'b . . . 107.5(7) ? C20 Cl22 Cl22' . . . 47.6(9) ? C20 Cl22 H20'a . . . 32.3(3) ? Cl22' Cl22 H20'a . . . 76.4(8) ? C20 Cl22' Cl22 . . . 71.0(12) ? C20 Cl22' H20b . . . 47.0(11) ? Cl22 Cl22' H20b . . . 118(2) ? C20 H20a H20'b . . . 71.7(4) ? C20 H20b Cl22' . . . 86.3(16) ? C20 H20'a Cl22 . . . 102.7(5) ? C20 H20'b H20a . . . 69.6(5) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru C111 3.392(6) . . ? Ru C112 3.684(6) . . ? Ru C121 3.577(6) . . ? Ru C131 3.579(6) . . ? Ru C132 3.757(6) . . ? Ru C211 3.484(5) . . ? Ru C212 3.650(6) . . ? Ru C221 3.677(5) . . ? Ru C231 3.426(5) . . ? Ru C2 3.204(6) . . ? Ru H112 3.3332(6) . . ? Ru H132 3.1898(6) . . ? Ru H212 3.1041(6) . . ? Ru H222 3.4921(5) . . ? Ru H01 2.8740(5) . . ? Ru H02 2.8875(5) . . ? Ru H03 2.9057(5) . . ? Ru H04 2.8472(5) . . ? Ru H05 2.8429(6) . . ? P1 C112 2.809(6) . . ? P1 C116 2.856(6) . . ? P1 C122 2.827(7) . . ? P1 C126 2.801(6) . . ? P1 C132 2.791(7) . . ? P1 C136 2.841(6) . . ? P1 C1 2.988(6) . . ? C111 C113 2.418(8) . . ? C111 C114 2.799(9) . . ? C111 C115 2.414(8) . . ? C111 C121 2.899(8) . . ? C111 C131 2.838(8) . . ? C111 H112 2.044(6) . . ? C111 H116 2.039(6) . . ? C112 C114 2.407(9) . . ? C112 C115 2.762(8) . . ? C112 C116 2.392(8) . . ? C112 H113 2.045(6) . . ? C112 H122 2.638(6) . . ? C113 C115 2.381(9) . . ? C113 C116 2.758(9) . . ? C113 H112 2.045(6) . . ? C113 H114 2.039(6) . . ? C114 C116 2.398(9) . . ? C114 H113 2.038(7) . . ? C114 H115 2.030(7) . . ? C115 H114 2.049(7) . . ? C115 H116 2.042(6) . . ? C116 H115 2.051(6) . . ? C121 C123 2.416(9) . . ? C121 C124 2.791(9) . . ? C121 C125 2.404(8) . . ? C121 C131 2.828(8) . . ? C121 H122 2.060(6) . . ? C121 H126 2.039(6) . . ? C121 H136 2.696(5) . . ? C122 C124 2.387(9) . . ? C122 C125 2.747(9) . . ? C122 C126 2.381(9) . . ? C122 H123 2.062(6) . . ? C123 C125 2.373(10) . . ? C123 C126 2.745(10) . . ? C123 Cl22' 2.63(2) . '3 566' ? C123 H122 2.050(6) . . ? C123 H124 2.039(7) . . ? C124 C126 2.384(9) . . ? C124 Cl22' 2.89(2) . '3 566' ? C124 H123 2.034(7) . . ? C124 H125 2.039(7) . . ? C125 H124 2.064(7) . . ? C125 H126 2.034(6) . . ? C126 H125 2.050(6) . . ? C131 C133 2.427(10) . . ? C131 C134 2.794(8) . . ? C131 C135 2.406(8) . . ? C131 H116 2.494(6) . . ? C131 H132 2.063(7) . . ? C131 H136 2.059(7) . . ? C132 C134 2.408(8) . . ? C132 C135 2.768(10) . . ? C132 C136 2.407(10) . . ? C132 H133 2.068(6) . . ? C133 C135 2.386(11) . . ? C133 C136 2.771(10) . . ? C133 H132 2.078(6) . . ? C133 H134 2.035(7) . . ? C134 C136 2.399(10) . . ? C134 H133 2.037(8) . . ? C134 H135 2.031(8) . . ? C135 H134 2.070(8) . . ? C135 H136 2.037(7) . . ? C136 H116 2.598(6) . . ? C136 H135 2.030(6) . . ? P2 C212 2.807(6) . . ? P2 C216 2.835(6) . . ? P2 C222 2.803(6) . . ? P2 C226 2.821(5) . . ? P2 C232 2.808(6) . . ? P2 C236 2.808(6) . . ? C211 C213 2.414(7) . . ? C211 C214 2.782(8) . . ? C211 C215 2.408(8) . . ? C211 C221 2.762(7) . . ? C211 C231 2.873(7) . . ? C211 H212 2.033(5) . . ? C211 H216 2.047(5) . . ? C212 C214 2.381(9) . . ? C212 C215 2.754(9) . . ? C212 C216 2.391(8) . . ? C212 H213 2.039(6) . . ? C213 C215 2.392(8) . . ? C213 C216 2.775(8) . . ? C213 H212 2.035(6) . . ? C213 H214 2.041(6) . . ? C214 C216 2.410(8) . . ? C214 H213 2.039(6) . . ? C214 H215 2.055(6) . . ? C215 H214 2.046(6) . . ? C215 H216 2.056(6) . . ? C216 H215 2.060(6) . . ? C221 C223 2.404(8) . . ? C221 C224 2.782(7) . . ? C221 C225 2.409(7) . . ? C221 C231 2.886(7) . . ? C221 H222 2.036(5) . . ? C221 H226 2.059(5) . . ? C222 C224 2.391(8) . . ? C222 C225 2.749(8) . . ? C222 C226 2.387(8) . . ? C222 H223 2.037(6) . . ? C223 C225 2.376(9) . . ? C223 C226 2.754(9) . . ? C223 H222 2.050(6) . . ? C223 H224 2.045(6) . . ? C224 C226 2.384(8) . . ? C224 H223 2.035(6) . . ? C224 H225 2.022(6) . . ? C225 H224 2.035(6) . . ? C225 H226 2.038(6) . . ? C226 H225 2.038(5) . . ? C231 C233 2.437(8) . . ? C231 C234 2.796(8) . . ? C231 C235 2.419(9) . . ? C231 H226 2.681(5) . . ? C231 H232 2.037(5) . . ? C231 H236 2.049(5) . . ? C232 C234 2.389(9) . . ? C232 C235 2.752(9) . . ? C232 C236 2.389(8) . . ? C232 H226 2.671(5) . . ? C232 H233 2.056(5) . . ? C233 C235 2.380(9) . . ? C233 C236 2.783(8) . . ? C233 H232 2.056(6) . . ? C233 H234 2.030(6) . . ? C234 C236 2.415(8) . . ? C234 H233 2.034(7) . . ? C234 H235 2.053(7) . . ? C235 H234 2.033(7) . . ? C235 H236 2.067(7) . . ? C236 H235 2.064(6) . . ? C1 C3 2.592(8) . . ? C1 H222 2.483(5) . . ? C2 C3 2.594(8) . '3 566' ? C2 H222 2.683(5) . . ? C2 H20a 2.580(5) . . ? C2 H20'b 2.484(5) . . ? C3 H10b 2.504(6) . . ? C3 H20'b 2.307(5) . . ? C01 C03 2.298(9) . . ? C01 C04 2.282(8) . . ? C01 H02 2.113(6) . . ? C01 H05 2.145(6) . . ? C02 C04 2.250(9) . . ? C02 C05 2.280(9) . . ? C02 H01 2.134(6) . . ? C02 H03 2.123(6) . . ? C03 C05 2.300(9) . . ? C03 H02 2.125(6) . . ? C03 H04 2.120(6) . . ? C04 H03 2.130(6) . . ? C04 H05 2.124(6) . . ? C05 H01 2.138(6) . . ? C05 H04 2.106(6) . . ? Cl11 Cl12 2.890(3) . . ? Cl11 H10a 2.2770(18) . . ? Cl11 H10b 2.278(2) . . ? Cl12 H10a 2.220(2) . . ? Cl12 H10b 2.2206(19) . . ? Cl21 Cl22 2.902(4) . . ? Cl21 Cl22' 2.76(2) . . ? Cl21 H20a 2.244(3) . . ? Cl21 H20b 2.244(2) . . ? Cl21 H20'a 2.199(3) . . ? Cl21 H20'b 2.204(3) . . ? Cl22 H20a 2.214(2) . . ? Cl22 H20b 2.220(2) . . ? Cl22 H20'b 2.509(2) . . ? Cl22' H123 2.28(2) . '3 566' ? Cl22' H124 2.79(2) . '3 566' ? Cl22' H20a 2.01(2) . . ? Cl22' H20'a 1.77(3) . . ? Cl22' H20'b 1.85(2) . . ? H112 H113 2.3445(3) . . ? H112 H122 2.33318(16) . . ? H113 H114 2.3394(3) . . ? H114 H115 2.3385(2) . . ? H115 H116 2.3593(3) . . ? H122 H123 2.36787(17) . . ? H123 H124 2.3249(3) . . ? H124 H125 2.35736(15) . . ? H124 H235 2.27446(14) . '1 455' ? H125 H126 2.35273(17) . . ? H132 H133 2.3779(3) . . ? H132 H03 2.30315(19) . . ? H133 H134 2.3360(2) . . ? H134 H135 2.35036(18) . . ? H135 H136 2.3439(3) . . ? H212 H213 2.3368(2) . . ? H213 H214 2.3526(3) . . ? H214 H215 2.3503(2) . . ? H215 H216 2.3650(2) . . ? H222 H223 2.34744(17) . . ? H223 H224 2.3466(3) . . ? H224 H225 2.32416(15) . . ? H225 H226 2.34253(17) . . ? H232 H233 2.3571(2) . . ? H233 H234 2.34453(19) . . ? H234 H235 2.3475(2) . . ? H235 H236 2.3632(2) . . ? H10a H10b 1.55128(13) . . ? H20a H20b 1.55129(13) . . ? H20a H20'a 1.09378(8) . . ? H20b H20'a 1.80796(13) . . ? H20b H20'b 1.13513(11) . . ? H20'a H20'b 1.55139(11) . . ? _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 1828 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 16 _reflns_limit_k_min 0 _reflns_limit_k_max 20 _reflns_limit_l_min -27 _reflns_limit_l_max 27 _reflns_number_observed ? _reflns_d_resolution_high .769 _reflns_d_resolution_low 12.397 _diffrn_reflns_av_sigmaI/netI .187 _diffrn_reflns_theta_min 1.64 _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 atomblock _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .122 _refine_ls_wR_factor_all .063 _refine_ls_goodness_of_fit_all 1.075 _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 #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end