data_2011222 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 955 _journal_page_last 956 _publ_section_title ; Bis[(R)-1-phenylethyl isocyanido]{5,10,15,20-tetrakis{2,6- [(S)-2,2-dimethyl-1,3-dioxolan-4-ylmethyloxy)phenyl}porphyrin}ruthenium(II) at 110 K ; loop_ _publ_author_name 'Galardon, Erwan' 'Lukas, Michael' 'Le Maux, Paul' 'Toupet, Lo\"ic' 'Roisnel, Thierry' 'Simonneaux, Gerard' _chemical_formula_sum 'C110 H126 N6 O24 Ru' _chemical_formula_iupac '[Ru (C9 H9 N)2 (C92 H108 N4 O24)]' _chemical_formula_weight 2017.24 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 18.5099(2) _cell_length_b 15.0831(2) _cell_length_c 18.5766(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.5023(6) _cell_angle_gamma 90.00 _cell_volume 5186.14(10) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _exptl_crystal_density_diffrn 1.292 _diffrn_ambient_temperature 293(2) 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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ru1 .751749(9) .932404(14) .745875(8) .01592(4) Uani d . 1 . . Ru O1 .80517(9) 1.02513(11) .45832(9) .0266(4) Uani d . 1 . . O O2 .79289(10) .76721(13) .36453(10) .0334(4) Uani d . 1 . . O O3 .87141(11) .87271(14) .32525(11) .0427(5) Uani d . 1 . . O O4 .70496(10) 1.23733(12) .61286(9) .0271(4) Uani d . 1 . . O O5 .50595(12) 1.20616(17) .68425(11) .0496(5) Uani d . 1 . . O O6 .51990(12) 1.32027(16) .60516(15) .0577(6) Uani d . 1 . . O O7 .82490(10) 1.19519(13) .92321(11) .0313(4) Uani d . 1 . . O O8 .66899(10) 1.31709(13) .81340(10) .0361(4) Uani d . 1 . . O O9 .74542(12) 1.40873(13) .87484(13) .0479(5) Uani d . 1 . . O O10 1.02369(9) 1.05688(12) .81714(9) .0273(4) Uani d . 1 . . O O11 1.06698(12) .81458(14) .80523(10) .0408(5) Uani d . 1 . . O O12 1.13681(11) .87915(14) .89287(11) .0397(5) Uani d . 1 . . O O13 .81075(11) .64262(12) .92168(10) .0305(4) Uani d . 1 . . O O14 .99219(12) .56099(14) .79536(11) .0452(5) Uani d . 1 . . O O15 .94537(12) .47732(14) .88687(11) .0425(5) Uani d . 1 . . O O16 .65073(10) .85912(12) 1.00172(9) .0311(4) Uani d . 1 . . O O17 .65515(13) 1.10374(15) 1.10142(12) .0481(5) Uani d . 1 . . O O18 .63013(15) .98279(14) 1.16867(11) .0516(6) Uani d . 1 . . O O19 .68324(10) .65242(13) .58916(11) .0324(4) Uani d . 1 . . O O20 .84952(11) .51425(15) .66895(11) .0421(5) Uani d . 1 . . O O21 .83717(11) .51898(14) .54813(10) .0413(5) Uani d . 1 . . O O22 .48064(9) .81166(13) .65903(10) .0319(4) Uani d . 1 . . O O23 .35161(11) 1.02424(14) .60975(10) .0389(5) Uani d . 1 . . O O24 .31420(9) .92625(15) .69239(9) .0359(4) Uani d . 1 . . O N1 .70220(8) .93131(17) .64645(8) .0163(3) Uani d . 1 . . N N2 .80617(10) 1.04588(13) .71884(9) .0178(4) Uani d . 1 . . N N3 .80014(9) .93353(17) .84604(8) .0174(3) Uani d . 1 . . N N4 .69776(10) .81836(13) .77255(10) .0182(4) Uani d . 1 . . N N5 .89664(12) .85270(15) .68610(11) .0293(5) Uani d . 1 . . N N6 .61961(12) 1.04122(15) .80552(12) .0304(5) Uani d . 1 . . N C1 .65203(12) .87051(15) .62231(12) .0188(4) Uani d . 1 . . C C2 .62579(14) .89745(17) .55176(13) .0242(5) Uani d . 1 . . C H2 .5914 .8681 .5237 .029 Uiso calc R 1 . . H C3 .66069(14) .97329(18) .53442(13) .0242(5) Uani d . 1 . . C H3 .6547 1.0057 .4922 .029 Uiso calc R 1 . . H C4 .70912(12) .99481(15) .59351(12) .0186(4) Uani d . 1 . . C C5 .75597(12) 1.06776(15) .59667(11) .0183(4) Uani d . 1 . . C C6 .80212(12) 1.08928(16) .65429(11) .0190(4) Uani d . 1 . . C C7 .85284(13) 1.16287(16) .65532(12) .0215(5) Uani d . 1 . . C H7 .8612 1.2026 .6180 .026 Uiso calc R 1 . . H C8 .88559(13) 1.16281(16) .72048(12) .0214(5) Uani d . 1 . . C H8 .9206 1.2026 .7364 .026 Uiso calc R 1 . . H C9 .85624(12) 1.08960(16) .76104(12) .0194(4) Uani d . 1 . . C C10 .87507(12) 1.06763(15) .83179(12) .0198(4) Uani d . 1 . . C C11 .84854(12) .99537(16) .87107(12) .0199(5) Uani d . 1 . . C C12 .86776(14) .97419(17) .94447(12) .0222(5) Uani d . 1 . . C H12 .8997 1.0055 .9738 .027 Uiso calc R 1 . . H C13 .83086(14) .90051(16) .96264(12) .0221(5) Uani d . 1 . . C H13 .8327 .8715 1.0068 .027 Uiso calc R 1 . . H C14 .78781(12) .87509(15) .90057(11) .0189(4) Uani d . 1 . . C C15 .74154(12) .80193(16) .89757(12) .0205(5) Uani d . 1 . . C C16 .69989(12) .77599(15) .83795(12) .0182(4) Uani d . 1 . . C C17 .65223(13) .70074(16) .83603(13) .0234(5) Uani d . 1 . . C H17 .6435 .6615 .8736 .028 Uiso calc R 1 . . H C18 .62248(13) .69774(16) .76940(12) .0229(5) Uani d . 1 . . C H18 .5901 .6554 .7524 .027 Uiso calc R 1 . . H C19 .65012(12) .77197(15) .72961(12) .0196(4) Uani d . 1 . . C C20 .62945(12) .79549(16) .65957(12) .0197(4) Uani d . 1 . . C C21 .75388(12) 1.13169(16) .53436(12) .0204(5) Uani d . 1 . . C C22 .77841(12) 1.10892(16) .46560(12) .0227(5) Uani d . 1 . . C C23 .77619(13) 1.17047(18) .40931(12) .0271(5) Uani d . 1 . . C H23 .7915 1.1543 .3636 .033 Uiso calc R 1 . . H C24 .75131(13) 1.25490(18) .42168(13) .0283(5) Uani d . 1 . . C H24 .7512 1.2960 .3843 .034 Uiso calc R 1 . . H C25 .72640(13) 1.27991(17) .48866(13) .0282(5) Uani d . 1 . . C H25 .7095 1.3371 .4965 .034 Uiso calc R 1 . . H C26 .72707(13) 1.21742(17) .54456(12) .0230(5) Uani d . 1 . . C C27 .82892(15) .99981(19) .38799(14) .0303(6) Uani d . 1 . . C H27A .8718 1.0327 .3747 .036 Uiso calc R 1 . . H H27B .7914 1.0107 .3523 .036 Uiso calc R 1 . . H C28 .84509(15) .90265(18) .39348(14) .0295(6) Uani d . 1 . . C H28 .8814 .8920 .4312 .035 Uiso calc R 1 . . H C29 .77898(15) .84505(19) .40623(15) .0335(6) Uani d . 1 . . C H29A .7742 .8306 .4569 .040 Uiso calc R 1 . . H H29B .7353 .8745 .3898 .040 Uiso calc R 1 . . H C30 .83208(15) .79575(19) .30314(14) .0338(6) Uani d . 1 . . C C31 .7808(2) .8208(2) .24213(17) .0512(8) Uani d . 1 . . C H31A .8082 .8398 .2013 .061 Uiso calc R 1 . . H H31B .7499 .8681 .2575 .061 Uiso calc R 1 . . H H31C .7520 .7703 .2291 .061 Uiso calc R 1 . . H C32 .88523(17) .7238(2) .28268(16) .0423(7) Uani d . 1 . . C H32A .9118 .7421 .2411 .051 Uiso calc R 1 . . H H32B .8594 .6701 .2720 .051 Uiso calc R 1 . . H H32C .9182 .7135 .3220 .051 Uiso calc R 1 . . H C33 .64633(14) 1.29806(18) .62154(14) .0308(5) Uani d . 1 . . C H33A .6569 1.3528 .5963 .037 Uiso calc R 1 . . H H33B .6407 1.3118 .6722 .037 Uiso calc R 1 . . H C34 .57663(15) 1.2587(2) .59212(17) .0375(6) Uani d . 1 . . C H34 .5810 1.2479 .5403 .045 Uiso calc R 1 . . H C35 .55280(19) 1.1749(2) .6298(2) .0527(8) Uani d . 1 . . C H35A .5275 1.1356 .5968 .063 Uiso calc R 1 . . H H35B .5938 1.1437 .6505 .063 Uiso calc R 1 . . H C36 .47139(18) 1.2806(3) .65633(19) .0563(9) Uani d . 1 . . C C37 .4604(5) 1.3467(5) .7149(4) .151(3) Uani d . 1 . . C H37A .4365 1.3981 .6957 .182 Uiso calc R 1 . . H H37B .5064 1.3636 .7349 .182 Uiso calc R 1 . . H H37C .4312 1.3210 .7519 .182 Uiso calc R 1 . . H C38 .4034(2) 1.2529(4) .6149(3) .0963(19) Uani d . 1 . . C H38A .3798 1.3046 .5960 .116 Uiso calc R 1 . . H H38B .3713 1.2223 .6467 .116 Uiso calc R 1 . . H H38C .4165 1.2144 .5760 .116 Uiso calc R 1 . . H C39 .92581(13) 1.12923(16) .87089(12) .0207(5) Uani d . 1 . . C C40 .89830(13) 1.19600(17) .91483(13) .0249(5) Uani d . 1 . . C C41 .94493(15) 1.25479(18) .95106(13) .0291(5) Uani d . 1 . . C H41 .9265 1.3008 .9788 .035 Uiso calc R 1 . . H C42 1.01880(15) 1.24299(18) .94471(13) .0299(6) Uani d . 1 . . C H42 1.0499 1.2807 .9696 .036 Uiso calc R 1 . . H C43 1.04730(14) 1.17692(17) .90251(13) .0258(5) Uani d . 1 . . C H43 1.0971 1.1702 .8990 .031 Uiso calc R 1 . . H C44 1.00090(13) 1.12031(16) .86514(12) .0208(5) Uani d . 1 . . C C45 .78762(15) 1.2780(2) .93237(15) .0340(6) Uani d . 1 . . C H45A .8125 1.3135 .9684 .041 Uiso calc R 1 . . H H45B .7390 1.2668 .9491 .041 Uiso calc R 1 . . H C46 .78442(15) 1.32804(18) .86213(15) .0357(6) Uani d . 1 . . C H46 .8332 1.3409 .8449 .043 Uiso calc R 1 . . H C47 .73958(16) 1.2817(2) .80340(16) .0382(6) Uani d . 1 . . C H47A .7576 1.2956 .7559 .046 Uiso calc R 1 . . H H47B .7399 1.2179 .8099 .046 Uiso calc R 1 . . H C48 .68002(16) 1.40735(18) .83336(16) .0370(6) Uani d . 1 . . C C49 .61788(18) 1.4346(3) .88111(18) .0549(8) Uani d . 1 . . C H49A .6239 1.4954 .8953 .066 Uiso calc R 1 . . H H49B .6172 1.3976 .9231 .066 Uiso calc R 1 . . H H49C .5732 1.4281 .8551 .066 Uiso calc R 1 . . H C50 .6879(2) 1.4669(2) .76862(19) .0510(8) Uani d . 1 . . C H50A .6950 1.5270 .7843 .061 Uiso calc R 1 . . H H50B .6449 1.4635 .7394 .061 Uiso calc R 1 . . H H50C .7287 1.4482 .7409 .061 Uiso calc R 1 . . H C51 1.08808(14) 1.00826(19) .83257(15) .0300(6) Uani d . 1 . . C H51A 1.1235 1.0472 .8548 .036 Uiso calc R 1 . . H H51B 1.1082 .9859 .7881 .036 Uiso calc R 1 . . H C52 1.07227(13) .9307(2) .88318(12) .0306(5) Uani d . 1 . . C H52 1.0545 .9522 .9295 .037 Uiso calc R 1 . . H C53 1.02099(16) .86499(19) .85092(15) .0362(6) Uani d . 1 . . C H53A .9994 .8280 .8876 .043 Uiso calc R 1 . . H H53B .9830 .8942 .8235 .043 Uiso calc R 1 . . H C54 1.13543(18) .8084(2) .84080(15) .0410(7) Uani d . 1 . . C C55 1.1937(2) .8196(3) .7858(2) .0598(10) Uani d . 1 . . C H55A 1.2401 .8156 .8089 .072 Uiso calc R 1 . . H H55B 1.1888 .8765 .7631 .072 Uiso calc R 1 . . H H55C 1.1894 .7738 .7501 .072 Uiso calc R 1 . . H C56 1.1410(2) .7190(2) .88039(17) .0517(8) Uani d . 1 . . C H56A 1.1870 .7150 .9045 .062 Uiso calc R 1 . . H H56B 1.1365 .6715 .8463 .062 Uiso calc R 1 . . H H56C 1.1030 .7147 .9151 .062 Uiso calc R 1 . . H C57 .73211(13) .74937(16) .96532(12) .0222(5) Uani d . 1 . . C C58 .76776(13) .66943(17) .97646(13) .0249(5) Uani d . 1 . . C C59 .75841(14) .62213(18) 1.04077(14) .0299(5) Uani d . 1 . . C H59 .7824 .5688 1.0485 .036 Uiso calc R 1 . . H C60 .71304(15) .65611(19) 1.09219(13) .0326(6) Uani d . 1 . . C H60 .7071 .6248 1.1349 .039 Uiso calc R 1 . . H C61 .67604(15) .73482(19) 1.08289(13) .0319(6) Uani d . 1 . . C H61 .6457 .7564 1.1185 .038 Uiso calc R 1 . . H C62 .68543(13) .78119(17) 1.01862(12) .0251(5) Uani d . 1 . . C C63 .85663(16) .56721(18) .93646(15) .0350(6) Uani d . 1 . . C H63A .8281 .5175 .9532 .042 Uiso calc R 1 . . H H63B .8922 .5819 .9732 .042 Uiso calc R 1 . . H C64 .89305(16) .54426(19) .86774(16) .0366(6) Uani d . 1 . . C H64 .8580 .5210 .8327 .044 Uiso calc R 1 . . H C65 .94026(17) .6135(2) .83365(16) .0414(7) Uani d . 1 . . C H65A .9127 .6510 .8011 .050 Uiso calc R 1 . . H H65B .9636 .6503 .8698 .050 Uiso calc R 1 . . H C66 .99778(15) .4774(2) .83113(14) .0355(6) Uani d . 1 . . C C67 .98115(17) .4029(2) .77913(16) .0441(7) Uani d . 1 . . C H67A 1.0163 .4027 .7414 .053 Uiso calc R 1 . . H H67B .9338 .4114 .7587 .053 Uiso calc R 1 . . H H67C .9828 .3473 .8042 .053 Uiso calc R 1 . . H C68 1.07179(18) .4695(2) .86531(19) .0503(8) Uani d . 1 . . C H68A 1.1078 .4697 .8284 .060 Uiso calc R 1 . . H H68B 1.0748 .4151 .8920 .060 Uiso calc R 1 . . H H68C 1.0798 .5187 .8972 .060 Uiso calc R 1 . . H C69 .61380(15) .90606(19) 1.05763(14) .0363(6) Uani d . 1 . . C H69A .5846 .8650 1.0851 .044 Uiso calc R 1 . . H H69B .5819 .9501 1.0364 .044 Uiso calc R 1 . . H C70 .66775(17) .9509(2) 1.10689(14) .0399(7) Uani d . 1 . . C H70 .7057 .9091 1.1215 .048 Uiso calc R 1 . . H C71 .70140(18) 1.0350(2) 1.07491(18) .0449(7) Uani d . 1 . . C H71A .7507 1.0431 1.0917 .054 Uiso calc R 1 . . H H71B .7008 1.0332 1.0227 .054 Uiso calc R 1 . . H C72 .63349(17) 1.0766(2) 1.17161(16) .0398(6) Uani d . 1 . . C C73 .55921(19) 1.1119(3) 1.1865(2) .0647(10) Uani d . 1 . . C H73A .5447 1.0942 1.2338 .078 Uiso calc R 1 . . H H73B .5257 1.0887 1.1515 .078 Uiso calc R 1 . . H H73C .5598 1.1755 1.1836 .078 Uiso calc R 1 . . H C74 .6878(2) 1.1033(3) 1.2285(2) .0609(10) Uani d . 1 . . C H74A .6714 1.0839 1.2748 .073 Uiso calc R 1 . . H H74B .6930 1.1666 1.2286 .073 Uiso calc R 1 . . H H74C .7336 1.0763 1.2183 .073 Uiso calc R 1 . . H C75 .58028(13) .73079(17) .62228(12) .0223(5) Uani d . 1 . . C C76 .60962(14) .65535(18) .58999(13) .0265(5) Uani d . 1 . . C C77 .56599(15) .5876(2) .56175(16) .0352(6) Uani d . 1 . . C H77 .5863 .5373 .5412 .042 Uiso calc R 1 . . H C78 .49210(15) .59790(19) .56529(15) .0351(6) Uani d . 1 . . C H78 .4626 .5537 .5462 .042 Uiso calc R 1 . . H C79 .45997(15) .67152(19) .59612(15) .0330(6) Uani d . 1 . . C H79 .4099 .6768 .5977 .040 Uiso calc R 1 . . H C80 .50500(13) .73811(17) .62493(13) .0241(5) Uani d . 1 . . C C81 .71811(15) .57283(18) .56808(15) .0306(6) Uani d . 1 . . C H81A .7057 .5576 .5188 .037 Uiso calc R 1 . . H H81B .7045 .5241 .5992 .037 Uiso calc R 1 . . H C82 .79772(14) .59273(18) .57537(14) .0316(5) Uani d . 1 . . C H82 .8097 .6464 .5483 .038 Uiso calc R 1 . . H C83 .82375(16) .6015(2) .65288(15) .0380(6) Uani d . 1 . . C H83A .8622 .6450 .6571 .046 Uiso calc R 1 . . H H83B .7845 .6181 .6844 .046 Uiso calc R 1 . . H C84 .88143(16) .4830(2) .60483(16) .0349(6) Uani d . 1 . . C C85 .95815(16) .5139(3) .59708(18) .0497(8) Uani d . 1 . . C H85A .9776 .4912 .5530 .060 Uiso calc R 1 . . H H85B .9865 .4927 .6370 .060 Uiso calc R 1 . . H H85C .9594 .5775 .5962 .060 Uiso calc R 1 . . H C86 .8731(2) .3832(2) .6031(2) .0535(9) Uani d . 1 . . C H86A .8941 .3604 .5598 .064 Uiso calc R 1 . . H H86B .8227 .3682 .6041 .064 Uiso calc R 1 . . H H86C .8971 .3578 .6442 .064 Uiso calc R 1 . . H C87 .40431(14) .82652(19) .65648(15) .0314(6) Uani d . 1 . . C H87A .3792 .7808 .6832 .038 Uiso calc R 1 . . H H87B .3869 .8258 .6071 .038 Uiso calc R 1 . . H C88 .39150(13) .91597(18) .68989(14) .0328(6) Uani d . 1 . . C H88 .4129 .9193 .7382 .039 Uiso calc R 1 . . H C89 .41659(16) .9933(2) .64310(18) .0405(7) Uani d . 1 . . C H89A .4387 1.0394 .6723 .049 Uiso calc R 1 . . H H89B .4510 .9736 .6074 .049 Uiso calc R 1 . . H C90 .29628(15) 1.00936(18) .66027(14) .0326(6) Uani d . 1 . . C C91 .29431(18) 1.0800(2) .71827(16) .0461(7) Uani d . 1 . . C H91A .2558 1.0674 .7510 .055 Uiso calc R 1 . . H H91B .2864 1.1369 .6965 .055 Uiso calc R 1 . . H H91C .3395 1.0805 .7440 .055 Uiso calc R 1 . . H C92 .22475(16) 1.0017(2) .62220(15) .0417(7) Uani d . 1 . . C H92A .1874 .9919 .6568 .050 Uiso calc R 1 . . H H92B .2261 .9528 .5891 .050 Uiso calc R 1 . . H H92C .2150 1.0555 .5962 .050 Uiso calc R 1 . . H C93 .83983(13) .87185(15) .70733(11) .0202(5) Uani d . 1 . . C C94 .96926(14) .8555(2) .65743(14) .0324(6) Uani d . 1 . . C H94 1.0029 .8347 .6948 .039 Uiso calc R 1 . . H C95 .97579(13) .79524(19) .59258(13) .0302(5) Uani d . 1 . . C C96 1.04274(15) .7584(2) .57695(15) .0391(7) Uani d . 1 . . C H96 1.0817 .7687 .6078 .047 Uiso calc R 1 . . H C97 1.05212(16) .7066(2) .51595(15) .0434(7) Uani d . 1 . . C H97 1.0972 .6823 .5062 .052 Uiso calc R 1 . . H C98 .99486(16) .6913(2) .46995(15) .0373(6) Uani d . 1 . . C H98 1.0014 .6576 .4286 .045 Uiso calc R 1 . . H C99 .92757(15) .72583(19) .48536(14) .0338(6) Uani d . 1 . . C H99 .8885 .7143 .4549 .041 Uiso calc R 1 . . H C100 .91815(14) .77820(19) .54669(14) .0312(5) Uani d . 1 . . C H100 .8729 .8017 .5567 .037 Uiso calc R 1 . . H C101 .98705(19) .9512(2) .6402(2) .0522(9) Uani d . 1 . . C H10A .9822 .9866 .6829 .063 Uiso calc R 1 . . H H10B .9545 .9726 .6037 .063 Uiso calc R 1 . . H H10C 1.0358 .9550 .6232 .063 Uiso calc R 1 . . H C102 .66865(14) 1.00265(17) .78342(13) .0241(5) Uani d . 1 . . C C103 .55441(15) 1.07346(19) .83821(15) .0353(6) Uani d . 1 . . C H103 .5267 1.1061 .8017 .042 Uiso calc R 1 . . H C104 .50877(15) .9956(2) .86348(15) .0335(6) Uani d . 1 . . C C105 .53375(16) .9098(2) .86944(16) .0383(7) Uani d . 1 . . C H105 .5812 .8970 .8571 .046 Uiso calc R 1 . . H C106 .48923(18) .8422(2) .89358(19) .0490(8) Uani d . 1 . . C H106 .5070 .7847 .8975 .059 Uiso calc R 1 . . H C107 .41818(18) .8601(2) .91188(19) .0513(8) Uani d . 1 . . C H107 .3883 .8148 .9279 .062 Uiso calc R 1 . . H C108 .39232(17) .9450(3) .9062(2) .0559(9) Uani d . 1 . . C H108 .3447 .9572 .9183 .067 Uiso calc R 1 . . H C109 .43711(17) 1.0132(2) .88250(19) .0473(8) Uani d . 1 . . C H109 .4193 1.0708 .8793 .057 Uiso calc R 1 . . H C110 .57418(19) 1.1377(2) .89899(19) .0501(8) Uani d . 1 . . C H11A .6029 1.1852 .8801 .060 Uiso calc R 1 . . H H11B .6012 1.1068 .9355 .060 Uiso calc R 1 . . H H11C .5308 1.1614 .9195 .060 Uiso calc R 1 . . H 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 .01537(7) .01588(7) .01646(7) -.00036(6) -.00208(5) -.00057(7) O1 .0313(9) .0287(9) .0200(8) .0036(7) .0018(7) -.0025(7) O2 .0332(10) .0344(10) .0325(9) -.0033(8) .0046(8) -.0064(8) O3 .0417(11) .0411(12) .0457(11) -.0139(9) .0183(9) -.0199(9) O4 .0311(9) .0272(9) .0231(8) .0079(7) .0014(7) .0001(7) O5 .0422(12) .0671(15) .0398(11) .0058(11) .0095(9) .0042(11) O6 .0340(11) .0513(14) .0881(18) .0116(10) .0162(11) .0147(13) O7 .0267(9) .0286(10) .0387(10) .0017(8) -.0004(8) -.0070(8) O8 .0385(10) .0307(10) .0391(10) .0041(8) -.0024(8) -.0013(8) O9 .0482(12) .0296(11) .0658(14) .0078(9) -.0116(10) -.0116(9) O10 .0242(9) .0280(9) .0294(9) .0021(7) -.0049(7) -.0047(7) O11 .0519(12) .0371(11) .0332(10) .0070(9) -.0003(9) -.0058(8) O12 .0411(11) .0384(11) .0393(10) .0120(9) -.0074(8) .0009(9) O13 .0341(10) .0275(10) .0299(9) .0093(8) .0007(8) .0024(8) O14 .0566(13) .0395(12) .0397(11) .0105(10) .0060(10) .0083(9) O15 .0508(12) .0352(11) .0417(11) .0135(9) .0116(9) .0046(9) O16 .0348(10) .0336(10) .0249(8) .0075(8) .0027(7) -.0002(7) O17 .0548(13) .0387(12) .0509(13) .0056(10) .0076(10) .0047(10) O18 .0892(18) .0324(12) .0338(11) -.0029(12) .0213(11) -.0059(9) O19 .0198(9) .0281(10) .0493(12) -.0021(7) .0011(8) -.0147(8) O20 .0425(12) .0461(13) .0376(11) -.0001(10) -.0064(9) .0024(9) O21 .0416(11) .0471(12) .0350(10) .0196(9) -.0097(8) -.0109(9) O22 .0163(8) .0350(10) .0444(10) .0006(7) -.0026(7) -.0088(8) O23 .0450(11) .0380(11) .0340(10) .0057(9) .0112(8) .0056(8) O24 .0264(8) .0392(10) .0422(9) .0091(9) .0078(7) .0089(10) N1 .0148(7) .0175(8) .0166(7) -.0010(11) -.0033(6) -.0008(10) N2 .0161(9) .0209(10) .0164(8) .0005(8) .0000(7) -.0006(7) N3 .0177(8) .0172(8) .0171(7) .0000(11) -.0006(6) -.0007(10) N4 .0168(9) .0174(10) .0205(9) .0003(8) -.0021(7) .0003(7) N5 .0274(11) .0360(12) .0245(10) .0067(9) .0017(8) .0001(9) N6 .0265(11) .0322(12) .0325(11) .0087(9) .0025(9) -.0015(9) C1 .0149(10) .0200(11) .0214(10) .0007(9) -.0026(8) -.0029(8) C2 .0212(12) .0298(12) .0215(11) -.0042(10) -.0048(9) .0000(9) C3 .0260(12) .0278(12) .0187(11) .0008(10) -.0078(10) .0026(9) C4 .0164(10) .0210(11) .0183(10) .0018(9) -.0019(8) .0008(8) C5 .0175(10) .0203(11) .0172(10) .0009(9) .0007(8) -.0007(8) C6 .0204(11) .0190(11) .0177(10) .0004(9) .0005(8) .0003(8) C7 .0249(12) .0187(11) .0209(10) -.0057(9) .0012(9) .0011(9) C8 .0223(11) .0204(12) .0215(10) -.0031(9) -.0010(9) .0009(9) C9 .0182(11) .0198(11) .0203(10) -.0008(9) -.0003(8) -.0022(9) C10 .0205(11) .0185(11) .0202(10) -.0011(9) -.0032(8) -.0037(8) C11 .0195(11) .0233(12) .0170(10) -.0021(9) -.0025(8) -.0024(9) C12 .0258(12) .0230(12) .0178(10) -.0032(10) -.0051(9) .0000(9) C13 .0259(12) .0246(11) .0159(10) -.0001(10) -.0034(9) .0017(8) C14 .0189(11) .0207(11) .0169(10) .0015(9) -.0009(8) -.0004(8) C15 .0210(11) .0195(11) .0209(10) .0036(9) .0006(9) .0019(9) C16 .0175(10) .0173(11) .0196(10) -.0001(9) .0007(8) .0007(8) C17 .0237(12) .0207(12) .0259(11) -.0010(10) -.0015(9) .0044(9) C18 .0222(12) .0202(12) .0262(11) -.0041(9) -.0014(9) -.0023(9) C19 .0189(11) .0175(11) .0224(10) .0001(9) -.0018(8) -.0023(8) C20 .0162(10) .0206(11) .0225(10) -.0003(9) -.0004(8) -.0018(9) C21 .0195(11) .0238(12) .0180(10) -.0023(9) -.0017(8) .0045(9) C22 .0199(11) .0263(12) .0219(10) -.0014(9) -.0031(8) .0011(9) C23 .0241(12) .0400(15) .0173(10) -.0032(11) -.0002(9) .0035(10) C24 .0233(12) .0352(14) .0264(12) -.0002(10) -.0023(9) .0107(10) C25 .0295(12) .0249(12) .0302(12) .0046(10) -.0026(10) .0065(10) C26 .0215(11) .0255(12) .0218(10) .0008(9) .0000(9) .0026(9) C27 .0301(13) .0357(15) .0251(12) .0017(11) .0049(10) -.0041(11) C28 .0276(13) .0311(14) .0300(12) -.0013(10) .0049(10) -.0056(10) C29 .0297(13) .0327(14) .0383(14) .0001(11) .0053(11) -.0050(11) C30 .0375(14) .0333(14) .0306(13) -.0059(12) .0021(11) -.0071(11) C31 .059(2) .055(2) .0394(16) -.0081(17) -.0052(14) .0074(15) C32 .0493(17) .0371(16) .0407(15) -.0014(13) .0103(13) -.0079(13) C33 .0338(13) .0259(12) .0327(13) .0049(11) .0041(11) -.0042(10) C34 .0280(13) .0410(16) .0436(16) .0035(12) .0051(12) -.0011(13) C35 .0456(18) .0463(19) .066(2) -.0066(15) .0190(16) -.0046(16) C36 .0425(18) .073(2) .0534(19) .0156(17) .0201(15) .0119(18) C37 .228(8) .106(5) .122(5) .072(6) .088(5) -.018(4) C38 .039(2) .131(5) .119(4) -.006(2) -.004(2) .072(4) C39 .0241(12) .0208(12) .0172(10) -.0054(9) -.0026(9) .0015(9) C40 .0266(12) .0243(12) .0237(11) -.0023(10) -.0038(9) .0002(9) C41 .0353(14) .0258(13) .0262(12) -.0040(11) -.0041(10) -.0077(10) C42 .0348(14) .0268(13) .0278(12) -.0106(11) -.0094(10) -.0011(10) C43 .0249(12) .0281(13) .0242(11) -.0065(10) -.0066(9) .0039(10) C44 .0217(11) .0216(11) .0191(10) -.0028(9) -.0031(8) .0029(9) C45 .0327(14) .0325(15) .0369(14) .0042(12) -.0012(11) -.0122(12) C46 .0346(14) .0276(13) .0450(15) .0012(11) .0018(12) -.0052(11) C47 .0417(15) .0334(15) .0395(15) .0089(12) -.0011(12) -.0035(12) C48 .0352(14) .0303(14) .0456(15) .0058(11) -.0001(12) -.0029(11) C49 .0547(18) .0522(18) .0580(17) .007(2) .0140(15) -.005(2) C50 .062(2) .0365(16) .0542(19) .0113(15) .0124(16) .0046(14) C51 .0223(12) .0324(14) .0354(13) .0012(11) .0010(10) -.0023(11) C52 .0339(12) .0315(12) .0263(10) .0076(13) .0002(9) .0005(13) C53 .0407(15) .0308(14) .0371(14) -.0026(12) .0052(12) -.0011(11) C54 .0574(18) .0344(15) .0314(14) .0113(14) .0085(13) .0028(11) C55 .067(2) .055(2) .058(2) .0202(18) .0272(18) .0118(17) C56 .077(2) .0366(16) .0416(16) .0184(16) .0076(16) .0077(13) C57 .0244(12) .0208(11) .0212(10) -.0047(9) -.0039(9) .0011(9) C58 .0254(12) .0254(12) .0238(11) -.0027(9) -.0030(9) .0028(9) C59 .0317(13) .0255(13) .0323(13) -.0034(10) -.0081(10) .0073(10) C60 .0337(14) .0401(15) .0240(12) -.0110(12) -.0017(10) .0106(11) C61 .0343(14) .0388(15) .0225(11) -.0056(12) .0021(10) .0043(11) C62 .0240(11) .0303(13) .0211(11) -.0027(10) -.0008(9) .0019(9) C63 .0397(15) .0238(13) .0415(15) .0064(11) -.0054(12) -.0002(11) C64 .0371(15) .0305(14) .0420(15) .0037(12) -.0049(12) -.0060(12) C65 .0450(16) .0384(16) .0406(15) .0068(13) -.0016(13) .0030(12) C66 .0375(15) .0408(15) .0281(13) .0058(12) .0016(11) .0066(11) C67 .0458(17) .0492(18) .0374(15) .0079(14) .0032(13) -.0014(12) C68 .0492(18) .0528(19) .0487(18) -.0014(15) -.0107(15) .0075(15) C69 .0352(14) .0402(16) .0336(13) .0064(11) .0062(11) -.0028(11) C70 .0471(16) .044(2) .0283(12) .0040(13) .0046(11) -.0048(12) C71 .0455(17) .0412(17) .0483(17) -.0015(14) .0104(14) -.0015(14) C72 .0437(16) .0342(15) .0414(15) .0009(13) .0032(13) -.0037(12) C73 .0449(19) .075(3) .074(3) .0161(18) .0067(17) -.001(2) C74 .052(2) .073(3) .058(2) -.0031(19) -.0014(17) -.0157(19) C75 .0215(12) .0254(13) .0200(10) -.0018(10) -.0046(9) .0031(9) C76 .0265(12) .0260(13) .0270(12) -.0020(10) -.0012(10) -.0050(10) C77 .0310(14) .0313(15) .0434(15) -.0026(11) -.0030(12) -.0127(12) C78 .0330(14) .0290(14) .0432(15) -.0090(11) -.0076(12) -.0093(12) C79 .0224(13) .0363(15) .0400(14) -.0058(11) -.0066(11) -.0043(12) C80 .0225(12) .0239(12) .0259(11) -.0018(10) -.0045(9) -.0024(9) C81 .0342(14) .0255(13) .0322(13) .0050(11) .0002(11) -.0064(10) C82 .0309(13) .0314(13) .0324(13) .0060(11) -.0007(10) -.0029(11) C83 .0366(15) .0412(16) .0363(14) -.0012(12) -.0031(12) -.0080(12) C84 .0329(14) .0352(16) .0366(15) .0059(12) -.0039(12) .0017(12) C85 .0354(15) .063(2) .0505(18) .0017(15) -.0027(13) .0239(16) C86 .057(2) .0386(18) .064(2) .0058(16) -.0085(18) -.0019(17) C87 .0201(12) .0341(15) .0399(14) .0012(11) -.0004(10) .0003(12) C88 .0254(12) .0391(17) .0341(12) .0032(10) .0027(10) -.0009(11) C89 .0367(15) .0336(15) .0513(17) .0009(12) .0108(13) .0032(13) C90 .0379(14) .0333(14) .0265(12) .0097(11) .0030(10) .0023(10) C91 .0482(18) .052(2) .0382(15) .0088(15) -.0015(13) -.0095(14) C92 .0432(16) .0509(18) .0311(13) .0128(14) -.0004(12) -.0020(12) C93 .0263(12) .0190(11) .0152(10) .0030(9) -.0035(9) -.0014(8) C94 .0219(12) .0463(17) .0291(12) .0049(11) .0027(10) -.0023(11) C95 .0267(12) .0390(15) .0250(11) .0041(11) .0034(10) .0037(10) C96 .0273(13) .0589(19) .0311(13) .0134(13) .0010(11) .0015(13) C97 .0346(15) .059(2) .0365(14) .0227(14) .0087(12) .0039(14) C98 .0426(16) .0402(16) .0293(12) .0117(13) .0069(11) .0006(11) C99 .0341(14) .0376(15) .0298(12) .0042(12) .0029(11) .0006(11) C100 .0252(12) .0383(14) .0301(12) .0056(11) .0038(10) .0033(11) C101 .0437(17) .055(3) .0577(19) -.0137(15) .0121(15) -.0146(16) C102 .0283(13) .0219(12) .0220(11) -.0036(10) -.0035(10) -.0001(9) C103 .0298(13) .0369(15) .0394(14) .0138(11) .0079(11) -.0014(12) C104 .0306(14) .0393(16) .0307(13) .0092(12) .0028(11) -.0020(11) C105 .0331(14) .0381(18) .0439(15) .0090(12) .0070(12) -.0024(12) C106 .0422(17) .0408(17) .064(2) .0049(14) .0127(15) .0007(15) C107 .0414(17) .053(2) .060(2) -.0055(15) .0143(15) .0018(16) C108 .0377(16) .061(2) .069(2) .0084(16) .0214(15) .0030(19) C109 .0354(16) .0472(18) .060(2) .0114(14) .0144(14) -.0022(15) C110 .056(2) .0392(17) .0551(19) .0015(15) .0212(16) -.0136(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 C102 . 1.998(3) yes Ru1 C93 . 2.006(2) yes Ru1 N2 . 2.051(2) yes Ru1 N4 . 2.0522(19) yes Ru1 N1 . 2.0549(15) yes Ru1 N3 . 2.0581(15) yes O1 C22 . 1.363(3) no O1 C27 . 1.434(3) no O2 C30 . 1.424(3) no O2 C29 . 1.431(3) no O3 C30 . 1.429(3) no O3 C28 . 1.435(3) no O4 C26 . 1.370(3) no O4 C33 . 1.430(3) no O5 C36 . 1.390(4) no O5 C35 . 1.419(4) no O6 C34 . 1.425(4) no O6 C36 . 1.443(4) no O7 C40 . 1.369(3) no O7 C45 . 1.438(3) no O8 C47 . 1.425(3) no O8 C48 . 1.425(3) no O9 C48 . 1.429(4) no O9 C46 . 1.436(3) no O10 C44 . 1.377(3) no O10 C51 . 1.426(3) no O11 C53 . 1.427(3) no O11 C54 . 1.427(4) no O12 C52 . 1.435(3) no O12 C54 . 1.441(4) no O13 C58 . 1.359(3) no O13 C63 . 1.444(3) no O14 C66 . 1.429(3) no O14 C65 . 1.439(4) no O15 C66 . 1.425(3) no O15 C64 . 1.441(3) no O16 C62 . 1.375(3) no O16 C69 . 1.435(3) no O17 C72 . 1.427(4) no O17 C71 . 1.434(4) no O18 C72 . 1.418(4) no O18 C70 . 1.431(3) no O19 C76 . 1.364(3) no O19 C81 . 1.420(3) no O20 C84 . 1.415(4) no O20 C83 . 1.430(4) no O21 C82 . 1.426(3) no O21 C84 . 1.435(3) no O22 C80 . 1.357(3) no O22 C87 . 1.431(3) no O23 C90 . 1.413(3) no O23 C89 . 1.426(4) no O24 C90 . 1.426(3) no O24 C88 . 1.440(3) no N1 C1 . 1.377(3) no N1 C4 . 1.380(3) no N2 C6 . 1.368(3) no N2 C9 . 1.377(3) no N3 C14 . 1.364(3) no N3 C11 . 1.372(3) no N4 C16 . 1.373(3) no N4 C19 . 1.375(3) no N5 C93 . 1.163(3) yes N5 C94 . 1.451(3) yes N6 C102 . 1.157(3) yes N6 C103 . 1.440(3) yes C1 C20 . 1.393(3) no C1 C2 . 1.452(3) no C2 C3 . 1.354(4) no C2 H2 . .9300 no C3 C4 . 1.448(3) no C3 H3 . .9300 no C4 C5 . 1.402(3) no C5 C6 . 1.402(3) no C5 C21 . 1.507(3) no C6 C7 . 1.454(3) no C7 C8 . 1.349(3) no C7 H7 . .9300 no C8 C9 . 1.446(3) no C8 H8 . .9300 no C9 C10 . 1.397(3) no C10 C11 . 1.403(3) no C10 C39 . 1.504(3) no C11 C12 . 1.442(3) no C12 C13 . 1.349(3) no C12 H12 . .9300 no C13 C14 . 1.448(3) no C13 H13 . .9300 no C14 C15 . 1.398(3) no C15 C16 . 1.400(3) no C15 C57 . 1.499(3) no C16 C17 . 1.438(3) no C17 C18 . 1.351(3) no C17 H17 . .9300 no C18 C19 . 1.438(3) no C18 H18 . .9300 no C19 C20 . 1.399(3) no C20 C75 . 1.500(3) no C21 C26 . 1.398(3) no C21 C22 . 1.402(3) no C22 C23 . 1.399(3) no C23 C24 . 1.374(4) no C23 H23 . .9300 no C24 C25 . 1.383(4) no C24 H24 . .9300 no C25 C26 . 1.402(3) no C25 H25 . .9300 no C27 C28 . 1.499(4) no C27 H27A . .9700 no C27 H27B . .9700 no C28 C29 . 1.521(4) no C28 H28 . .9800 no C29 H29A . .9700 no C29 H29B . .9700 no C30 C32 . 1.516(4) no C30 C31 . 1.519(4) no C31 H31A . .9600 no C31 H31B . .9600 no C31 H31C . .9600 no C32 H32A . .9600 no C32 H32B . .9600 no C32 H32C . .9600 no C33 C34 . 1.518(4) no C33 H33A . .9700 no C33 H33B . .9700 no C34 C35 . 1.512(5) no C34 H34 . .9800 no C35 H35A . .9700 no C35 H35B . .9700 no C36 C37 . 1.492(7) no C36 C38 . 1.526(6) no C37 H37A . .9600 no C37 H37B . .9600 no C37 H37C . .9600 no C38 H38A . .9600 no C38 H38B . .9600 no C38 H38C . .9600 no C39 C40 . 1.395(3) no C39 C44 . 1.401(3) no C40 C41 . 1.405(3) no C41 C42 . 1.385(4) no C41 H41 . .9300 no C42 C43 . 1.376(4) no C42 H42 . .9300 no C43 C44 . 1.392(3) no C43 H43 . .9300 no C45 C46 . 1.508(4) no C45 H45A . .9700 no C45 H45B . .9700 no C46 C47 . 1.534(4) no C46 H46 . .9800 no C47 H47A . .9700 no C47 H47B . .9700 no C48 C50 . 1.509(4) no C48 C49 . 1.515(4) no C49 H49A . .9600 no C49 H49B . .9600 no C49 H49C . .9600 no C50 H50A . .9600 no C50 H50B . .9600 no C50 H50C . .9600 no C51 C52 . 1.531(4) no C51 H51A . .9700 no C51 H51B . .9700 no C52 C53 . 1.494(4) no C52 H52 . .9800 no C53 H53A . .9700 no C53 H53B . .9700 no C54 C55 . 1.502(4) no C54 C56 . 1.538(4) no C55 H55A . .9600 no C55 H55B . .9600 no C55 H55C . .9600 no C56 H56A . .9600 no C56 H56B . .9600 no C56 H56C . .9600 no C57 C58 . 1.389(4) no C57 C62 . 1.404(3) no C58 C59 . 1.404(3) no C59 C60 . 1.376(4) no C59 H59 . .9300 no C60 C61 . 1.381(4) no C60 H60 . .9300 no C61 C62 . 1.396(3) no C61 H61 . .9300 no C63 C64 . 1.490(4) no C63 H63A . .9700 no C63 H63B . .9700 no C64 C65 . 1.505(4) no C64 H64 . .9800 no C65 H65A . .9700 no C65 H65B . .9700 no C66 C68 . 1.510(4) no C66 C67 . 1.512(4) no C67 H67A . .9600 no C67 H67B . .9600 no C67 H67C . .9600 no C68 H68A . .9600 no C68 H68B . .9600 no C68 H68C . .9600 no C69 C70 . 1.509(4) no C69 H69A . .9700 no C69 H69B . .9700 no C70 C71 . 1.536(4) no C70 H70 . .9800 no C71 H71A . .9700 no C71 H71B . .9700 no C72 C73 . 1.502(5) no C72 C74 . 1.507(5) no C73 H73A . .9600 no C73 H73B . .9600 no C73 H73C . .9600 no C74 H74A . .9600 no C74 H74B . .9600 no C74 H74C . .9600 no C75 C76 . 1.398(4) no C75 C80 . 1.399(3) no C76 C77 . 1.401(4) no C77 C78 . 1.378(4) no C77 H77 . .9300 no C78 C79 . 1.386(4) no C78 H78 . .9300 no C79 C80 . 1.408(4) no C79 H79 . .9300 no C81 C82 . 1.509(4) no C81 H81A . .9700 no C81 H81B . .9700 no C82 C83 . 1.520(4) no C82 H82 . .9800 no C83 H83A . .9700 no C83 H83B . .9700 no C84 C85 . 1.502(4) no C84 C86 . 1.514(4) no C85 H85A . .9600 no C85 H85B . .9600 no C85 H85C . .9600 no C86 H86A . .9600 no C86 H86B . .9600 no C86 H86C . .9600 no C87 C88 . 1.505(4) no C87 H87A . .9700 no C87 H87B . .9700 no C88 C89 . 1.530(4) no C88 H88 . .9800 no C89 H89A . .9700 no C89 H89B . .9700 no C90 C92 . 1.500(4) no C90 C91 . 1.516(4) no C91 H91A . .9600 no C91 H91B . .9600 no C91 H91C . .9600 no C92 H92A . .9600 no C92 H92B . .9600 no C92 H92C . .9600 no C94 C101 . 1.516(5) no C94 C95 . 1.515(4) no C94 H94 . .9800 no C95 C100 . 1.384(4) no C95 C96 . 1.391(4) no C96 C97 . 1.389(4) no C96 H96 . .9300 no C97 C98 . 1.375(4) no C97 H97 . .9300 no C98 C99 . 1.383(4) no C98 H98 . .9300 no C99 C100 . 1.398(4) no C99 H99 . .9300 no C100 H100 . .9300 no C101 H10A . .9600 no C101 H10B . .9600 no C101 H10C . .9600 no C103 C104 . 1.523(4) no C103 C110 . 1.530(4) no C103 H103 . .9800 no C104 C105 . 1.379(4) no C104 C109 . 1.401(4) no C105 C106 . 1.388(4) no C105 H105 . .9300 no C106 C107 . 1.388(5) no C106 H106 . .9300 no C107 C108 . 1.370(5) no C107 H107 . .9300 no C108 C109 . 1.395(5) no C108 H108 . .9300 no C109 H109 . .9300 no C110 H11A . .9600 no C110 H11B . .9600 no C110 H11C . .9600 no