data_2011055 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e247 _journal_page_last e248 _publ_section_title ; (Acetonitrile-N)(o-benzoquinone diimine-N,N')chloro-trans- bis(triphenylphosphine-P)ruthenium(II) hexafluorophosphate 0.25-hydrate ; loop_ _publ_author_name 'Venegas-Yazigi, Diego' 'Mirza, Hameed' 'Lever, A. B. P.' 'Lough, Alan J.' 'Costamagna, Juan' "Latorre, Ram\'on" _chemical_formula_moiety 'C44 H39 Cl N3 P2 Ru 1+, P F6 1-, 0.25H2 O' _chemical_formula_sum 'C44 H39.50 Cl F6 N3 O0.25 P3 Ru' _chemical_formula_iupac '[Ru Cl (C2 H3 N) (C6 H6 N2) (C18 H15 P1)2]P F6, 0.25H2 O' _chemical_formula_weight 957.72 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 24.2211(8) _cell_length_b 10.6752(4) _cell_length_c 35.1913(12) _cell_angle_alpha 90.00 _cell_angle_beta 107.747(2) _cell_angle_gamma 90.00 _cell_volume 8666.2(5) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.468 _diffrn_ambient_temperature 150(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 Ru1A .429267(19) .37680(4) .132695(13) .02780(14) Uani d . 1 . . Ru Cl1A .47322(7) .51476(14) .18859(4) .0439(4) Uani d . 1 . . Cl P1A .52261(6) .36450(14) .12180(4) .0302(4) Uani d . 1 . . P P2A .34207(6) .38498(14) .15119(4) .0296(4) Uani d . 1 . . P N1A .4510(2) .2194(4) .16715(14) .0314(12) Uani d . 1 . . N N2A .40124(18) .5090(4) .09032(13) .0285(12) Uani d . 1 . . N H2AA .4074 .5890 .0960 .034 Uiso calc R 1 . . H N3A .39091(18) .2777(4) .08463(13) .0276(12) Uani d . 1 . . N H3AA .3895 .1955 .0859 .033 Uiso calc R 1 . . H C1A .4612(2) .1281(6) .18277(18) .0393(15) Uani d . 1 . . C C2A .4756(3) .0075(6) .20420(18) .061(2) Uani d . 1 . . C H2A1 .5063 -.0345 .1962 .091 Uiso calc R 1 . . H H2A2 .4411 -.0458 .1976 .091 Uiso calc R 1 . . H H2A3 .4891 .0230 .2330 .091 Uiso calc R 1 . . H C3A .3734(2) .4718(5) .05392(18) .0315(15) Uani d . 1 . . C C4A .3497(2) .5469(6) .01925(18) .0399(16) Uani d . 1 . . C H4AA .3534 .6356 .0205 .048 Uiso calc R 1 . . H C5A .3218(3) .4885(6) -.01554(19) .0481(18) Uani d . 1 . . C H5AA .3054 .5379 -.0387 .058 Uiso calc R 1 . . H C6A .3163(3) .3568(6) -.01853(18) .0424(16) Uani d . 1 . . C H6AA .2962 .3204 -.0436 .051 Uiso calc R 1 . . H C7A .3387(2) .2816(5) .01320(18) .0368(16) Uani d . 1 . . C H7AA .3351 .1932 .0103 .044 Uiso calc R 1 . . H C8A .3677(2) .3355(5) .05108(18) .0294(15) Uani d . 1 . . C C11A .5169(2) .3077(5) .07188(16) .0289(14) Uani d . 1 . . C C12A .4924(2) .1900(5) .06033(18) .0379(16) Uani d . 1 . . C H12A .4815 .1399 .0792 .045 Uiso calc R 1 . . H C13A .4836(2) .1450(6) .02252(19) .0463(17) Uani d . 1 . . C H13A .4675 .0640 .0156 .056 Uiso calc R 1 . . H C14A .4983(3) .2175(7) -.00559(19) .0472(18) Uani d . 1 . . C H14A .4918 .1872 -.0320 .057 Uiso calc R 1 . . H C15A .5221(3) .3319(7) .00500(18) .0507(19) Uani d . 1 . . C H15A .5325 .3811 -.0143 .061 Uiso calc R 1 . . H C16A .5318(2) .3794(6) .04318(17) .0398(15) Uani d . 1 . . C H16A .5485 .4602 .0498 .048 Uiso calc R 1 . . H C21A .5709(2) .2545(5) .15606(18) .0322(15) Uani d . 1 . . C C22A .5930(2) .1454(6) .14356(19) .0469(17) Uani d . 1 . . C H22A .5863 .1295 .1160 .056 Uiso calc R 1 . . H C23A .6243(3) .0627(6) .1714(2) .056(2) Uani d . 1 . . C H23A .6386 -.0115 .1628 .068 Uiso calc R 1 . . H C24A .6355(3) .0840(6) .2112(3) .064(2) Uani d . 1 . . C H24A .6569 .0241 .2299 .077 Uiso calc R 1 . . H C25A .6161(3) .1912(7) .2245(2) .056(2) Uani d . 1 . . C H25A .6250 .2072 .2523 .067 Uiso calc R 1 . . H C26A .5832(2) .2758(6) .19692(19) .0444(17) Uani d . 1 . . C H26A .5689 .3493 .2059 .053 Uiso calc R 1 . . H C31A .5666(3) .5061(5) .12592(16) .0329(15) Uani d . 1 . . C C32A .6247(2) .4945(6) .12746(17) .0400(16) Uani d . 1 . . C H32A .6419 .4139 .1291 .048 Uiso calc R 1 . . H C33A .6571(3) .6005(6) .12657(18) .0533(19) Uani d . 1 . . C H33A .6963 .5926 .1269 .064 Uiso calc R 1 . . H C34A .6330(3) .7158(6) .12527(18) .0500(18) Uani d . 1 . . C H34A .6560 .7879 .1253 .060 Uiso calc R 1 . . H C35A .5755(3) .7309(6) .12392(18) .0463(17) Uani d . 1 . . C H35A .5588 .8120 .1223 .056 Uiso calc R 1 . . H C36A .5429(2) .6243(5) .12490(15) .0367(15) Uani d . 1 . . C H36A .5038 .6329 .1249 .044 Uiso calc R 1 . . H C41A .3426(3) .2808(5) .19264(17) .0306(15) Uani d . 1 . . C C42A .3886(3) .2929(6) .22730(18) .0417(17) Uani d . 1 . . C H42A .4176 .3540 .2284 .050 Uiso calc R 1 . . H C43A .3936(3) .2192(6) .26006(19) .0534(19) Uani d . 1 . . C H43A .4253 .2304 .2836 .064 Uiso calc R 1 . . H C44A .3525(3) .1290(6) .25867(19) .0513(18) Uani d . 1 . . C H44A .3561 .0759 .2809 .062 Uiso calc R 1 . . H C45A .3065(3) .1166(6) .2247(2) .0539(18) Uani d . 1 . . C H45A .2781 .0545 .2239 .065 Uiso calc R 1 . . H C46A .3000(3) .1921(5) .19150(19) .0456(18) Uani d . 1 . . C H46A .2672 .1834 .1685 .055 Uiso calc R 1 . . H C51A .2816(2) .3429(6) .10858(17) .0333(15) Uani d . 1 . . C C52A .2701(3) .2177(6) .09561(18) .0400(16) Uani d . 1 . . C H52A .2921 .1518 .1112 .048 Uiso calc R 1 . . H C53A .2279(3) .1903(6) .0609(2) .0459(18) Uani d . 1 . . C H53A .2196 .1052 .0533 .055 Uiso calc R 1 . . H C54A .1975(3) .2827(8) .0368(2) .058(2) Uani d . 1 . . C H54A .1687 .2622 .0125 .070 Uiso calc R 1 . . H C55A .2088(3) .4066(7) .0480(2) .0543(19) Uani d . 1 . . C H55A .1886 .4719 .0311 .065 Uiso calc R 1 . . H C56A .2498(3) .4343(6) .08404(19) .0400(16) Uani d . 1 . . C H56A .2561 .5194 .0921 .048 Uiso calc R 1 . . H C61A .3153(3) .5306(5) .16624(17) .0358(16) Uani d . 1 . . C C62A .3354(3) .6455(5) .15829(17) .0416(16) Uani d . 1 . . C H62A .3664 .6497 .1471 .050 Uiso calc R 1 . . H C63A .3103(3) .7553(6) .16657(18) .0496(18) Uani d . 1 . . C H63A .3243 .8344 .1612 .060 Uiso calc R 1 . . H C64A .2650(3) .7488(7) .18252(19) .056(2) Uani d . 1 . . C H64A .2474 .8235 .1880 .067 Uiso calc R 1 . . H C65A .2453(3) .6349(6) .1905(2) .0539(19) Uani d . 1 . . C H65A .2144 .6306 .2018 .065 Uiso calc R 1 . . H C66A .2699(3) .5273(6) .18242(17) .0420(17) Uani d . 1 . . C H66A .2557 .4487 .1880 .050 Uiso calc R 1 . . H P3A .40057(8) .89017(17) .09123(5) .0492(5) Uani d . 1 . . P F1A .3774(2) .9834(4) .05584(14) .1096(17) Uani d . 1 . . F F2A .4272(2) .8034(4) .06564(13) .1001(16) Uani d . 1 . . F F3A .34266(17) .8103(3) .07808(11) .0718(12) Uani d . 1 . . F F4A .46042(17) .9644(4) .10668(12) .0848(13) Uani d . 1 . . F F5A .37453(19) .9762(4) .11806(14) .0984(15) Uani d . 1 . . F F6A .42521(16) .7966(3) .12841(11) .0644(11) Uani d . 1 . . F Ru1B .09781(2) .87410(5) -.138606(13) .03259(15) Uani d . 1 . . Ru Cl1B .04503(7) .74655(15) -.19520(5) .0481(4) Uani d . 1 . . Cl P1B .17937(7) .86774(15) -.16332(4) .0340(4) Uani d . 1 . . P P2B .01158(7) .87895(16) -.11910(5) .0384(4) Uani d . 1 . . P N1B .0719(2) 1.0349(5) -.16963(15) .0403(14) Uani d . 1 . . N N2B .1324(2) .7365(4) -.09859(14) .0346(12) Uani d . 1 . . N H2BA .1258 .6569 -.1047 .042 Uiso calc R 1 . . H N3B .14196(18) .9672(4) -.09112(13) .0306(12) Uani d . 1 . . N H3BA .1426 1.0496 -.0915 .037 Uiso calc R 1 . . H C1B .0591(3) 1.1292(6) -.18465(19) .0471(17) Uani d . 1 . . C C2B .0430(3) 1.2515(6) -.2039(2) .077(2) Uani d . 1 . . C H2B1 .0416 1.3138 -.1837 .115 Uiso calc R 1 . . H H2B2 .0048 1.2455 -.2240 .115 Uiso calc R 1 . . H H2B3 .0719 1.2770 -.2168 .115 Uiso calc R 1 . . H C3B .1653(2) .7721(6) -.06287(18) .0336(15) Uani d . 1 . . C C4B .1943(3) .6934(6) -.03016(19) .0443(17) Uani d . 1 . . C H4BA .1911 .6049 -.0325 .053 Uiso calc R 1 . . H C5B .2258(3) .7463(6) .00347(19) .0479(18) Uani d . 1 . . C H5BA .2444 .6942 .0255 .057 Uiso calc R 1 . . H C6B .2328(3) .8789(7) .00788(18) .0460(16) Uani d . 1 . . C H6BA .2570 .9121 .0324 .055 Uiso calc R 1 . . H C7B .2059(2) .9583(6) -.02206(18) .0377(16) Uani d . 1 . . C H7BA .2105 1.0464 -.0187 .045 Uiso calc R 1 . . H C8B .1706(2) .9063(5) -.05862(18) .0309(15) Uani d . 1 . . C C11B .2456(2) .8986(5) -.12307(16) .0317(15) Uani d . 1 . . C C12B .2606(3) 1.0167(6) -.10687(19) .0416(17) Uani d . 1 . . C H12B .2373 1.0863 -.1188 .050 Uiso calc R 1 . . H C13B .3078(3) 1.0362(7) -.0743(2) .0502(19) Uani d . 1 . . C H13B .3174 1.1188 -.0645 .060 Uiso calc R 1 . . H C14B .3412(3) .9376(8) -.0557(2) .0562(19) Uani d . 1 . . C H14B .3740 .9518 -.0331 .067 Uiso calc R 1 . . H C15B .3273(3) .8174(7) -.0699(2) .0511(19) Uani d . 1 . . C H15B .3496 .7482 -.0566 .061 Uiso calc R 1 . . H C16B .2804(3) .7989(5) -.10357(19) .0390(16) Uani d . 1 . . C H16B .2716 .7164 -.1138 .047 Uiso calc R 1 . . H C21B .1778(3) .9788(6) -.20313(18) .0398(16) Uani d . 1 . . C C22B .2225(3) 1.0584(5) -.2036(2) .0471(18) Uani d . 1 . . C H22B .2572 1.0587 -.1817 .056 Uiso calc R 1 . . H C23B .2173(4) 1.1374(6) -.2354(2) .061(2) Uani d . 1 . . C H23B .2487 1.1908 -.2353 .073 Uiso calc R 1 . . H C24B .1675(4) 1.1402(7) -.2671(2) .078(3) Uani d . 1 . . C H24B .1640 1.1964 -.2887 .094 Uiso calc R 1 . . H C25B .1228(4) 1.0609(8) -.2674(2) .072(2) Uani d . 1 . . C H25B .0884 1.0615 -.2894 .087 Uiso calc R 1 . . H C26B .1272(3) .9801(6) -.2359(2) .0518(19) Uani d . 1 . . C H26B .0960 .9255 -.2364 .062 Uiso calc R 1 . . H C31B .1972(3) .7215(5) -.18369(17) .0354(15) Uani d . 1 . . C C32B .2382(3) .7212(6) -.20410(17) .0437(17) Uani d . 1 . . C H32B .2541 .7982 -.2094 .052 Uiso calc R 1 . . H C33B .2557(3) .6114(6) -.21665(18) .0483(17) Uani d . 1 . . C H33B .2836 .6127 -.2306 .058 Uiso calc R 1 . . H C34B .2330(3) .4982(6) -.20916(18) .0517(19) Uani d . 1 . . C H34B .2457 .4221 -.2177 .062 Uiso calc R 1 . . H C35B .1918(3) .4960(6) -.18922(18) .0500(18) Uani d . 1 . . C H35B .1757 .4187 -.1844 .060 Uiso calc R 1 . . H C36B .1740(2) .6085(6) -.17629(17) .0423(16) Uani d . 1 . . C H36B .1460 .6076 -.1624 .051 Uiso calc R 1 . . H C41B -.0427(3) .9910(6) -.1462(2) .0475(18) Uani d . 1 . . C C42B -.0574(3) .9858(7) -.1872(2) .063(2) Uani d . 1 . . C H42B -.0407 .9233 -.1994 .076 Uiso calc R 1 . . H C43B -.0967(3) 1.0712(8) -.2111(2) .078(2) Uani d . 1 . . C H43B -.1064 1.0674 -.2393 .094 Uiso calc R 1 . . H C44B -.1214(3) 1.1614(8) -.1931(3) .084(3) Uani d . 1 . . C H44C -.1464 1.2236 -.2086 .100 Uiso calc R 1 . . H C45B -.1092(4) 1.1590(8) -.1530(3) .088(3) Uani d . 1 . . C H45B -.1289 1.2155 -.1408 .106 Uiso calc R 1 . . H C46B -.0696(3) 1.0784(6) -.1293(2) .063(2) Uani d . 1 . . C H46B -.0607 1.0828 -.1011 .076 Uiso calc R 1 . . H C51B .0312(3) .9242(7) -.0671(2) .0463(18) Uani d . 1 . . C C52B .0457(3) 1.0460(7) -.0547(2) .060(2) Uani d . 1 . . C H52B .0400 1.1108 -.0741 .072 Uiso calc R 1 . . H C53B .0680(3) 1.0750(8) -.0151(3) .074(3) Uani d . 1 . . C H53B .0768 1.1597 -.0073 .089 Uiso calc R 1 . . H C54B .0779(3) .9834(11) .0135(3) .087(3) Uani d . 1 . . C H54B .0927 1.0048 .0410 .104 Uiso calc R 1 . . H C55B .0667(3) .8646(10) .0027(2) .082(3) Uani d . 1 . . C H55B .0752 .8006 .0224 .099 Uiso calc R 1 . . H C56B .0423(3) .8334(7) -.0376(2) .063(2) Uani d . 1 . . C H56B .0333 .7484 -.0449 .075 Uiso calc R 1 . . H C61B -.0307(3) .7355(6) -.12137(17) .0443(17) Uani d . 1 . . C C62B -.0086(3) .6188(6) -.12428(17) .0497(17) Uani d . 1 . . C H62B .0290 .6109 -.1271 .060 Uiso calc R 1 . . H C63B -.0414(3) .5106(7) -.1231(2) .068(2) Uani d . 1 . . C H63B -.0262 .4295 -.1248 .082 Uiso calc R 1 . . H C64B -.0967(3) .5248(8) -.1192(2) .072(2) Uani d . 1 . . C H64B -.1194 .4527 -.1188 .087 Uiso calc R 1 . . H C65B -.1188(3) .6419(8) -.1161(2) .077(2) Uani d . 1 . . C H65B -.1563 .6506 -.1131 .092 Uiso calc R 1 . . H C66B -.0860(3) .7458(7) -.1173(2) .062(2) Uani d . 1 . . C H66B -.1014 .8266 -.1153 .074 Uiso calc R 1 . . H P3B .14362(10) 1.34789(17) -.09423(6) .0624(6) Uani d . 1 . . P F1B .10757(16) 1.4494(3) -.12532(11) .0649(11) Uani d . 1 . . F F2B .16072(17) 1.2776(3) -.12912(11) .0760(12) Uani d . 1 . . F F3B .08728(19) 1.2631(4) -.10349(12) .0866(14) Uani d . 1 . . F F4B .19994(17) 1.4333(3) -.08616(12) .0780(12) Uani d . 1 . . F F5B .1274(2) 1.4147(4) -.05896(12) .0958(15) Uani d . 1 . . F F6B .1798(2) 1.2439(4) -.06402(12) .1004(16) Uani d . 1 . . F O1S .0479(6) .4928(13) .0031(4) .177(7) Uani d P .50 . . O 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 Ru1A .0281(3) .0299(3) .0268(3) .0010(3) .0105(2) .0006(3) Cl1A .0437(10) .0508(10) .0373(10) -.0055(8) .0126(9) -.0049(8) P1A .0295(9) .0307(9) .0325(9) .0018(8) .0125(8) .0019(8) P2A .0307(9) .0313(9) .0290(9) -.0003(8) .0124(8) -.0010(8) N1A .035(3) .033(3) .028(3) .005(3) .014(3) .004(3) N2A .031(3) .023(3) .032(3) -.001(2) .010(3) .000(2) N3A .030(3) .025(3) .030(3) .006(2) .011(3) .007(2) C1A .039(4) .039(4) .040(4) .000(4) .012(3) -.008(4) C2A .083(6) .045(5) .048(5) .000(4) .011(4) .011(4) C3A .021(4) .045(4) .030(4) .003(3) .010(3) .009(3) C4A .042(4) .044(4) .034(4) .004(3) .012(4) .008(3) C5A .059(5) .057(5) .031(4) .007(4) .017(4) .013(4) C6A .054(4) .036(4) .034(4) .006(3) .009(3) -.010(3) C7A .048(4) .030(4) .032(4) .005(3) .012(4) .002(3) C8A .036(4) .024(4) .031(4) .004(3) .014(3) -.005(3) C11A .020(3) .036(4) .029(4) .004(3) .007(3) -.002(3) C12A .034(4) .036(4) .050(5) .000(3) .023(4) -.007(3) C13A .041(4) .049(4) .050(5) -.001(3) .017(4) -.021(4) C14A .040(4) .064(5) .037(4) .001(4) .010(4) -.017(4) C15A .053(5) .072(6) .028(4) .008(4) .012(4) .007(4) C16A .032(4) .049(4) .040(4) -.001(3) .011(3) .007(4) C21A .028(4) .032(4) .041(4) -.001(3) .016(3) .007(3) C22A .036(4) .056(5) .047(4) .013(4) .011(4) .013(4) C23A .041(5) .056(5) .066(6) .011(4) .007(4) .004(4) C24A .049(5) .048(5) .088(7) .014(4) .011(5) .027(5) C25A .042(5) .080(6) .036(4) .003(4) -.002(4) .016(4) C26A .031(4) .059(5) .041(4) .003(3) .007(4) .000(4) C31A .036(4) .032(4) .032(4) .004(3) .013(3) -.001(3) C32A .031(4) .041(4) .048(4) .001(3) .013(4) .002(3) C33A .043(4) .063(5) .058(5) -.012(4) .022(4) .003(4) C34A .053(5) .047(5) .048(5) -.017(4) .013(4) .001(4) C35A .058(5) .028(4) .051(5) -.002(4) .012(4) -.001(3) C36A .039(4) .034(4) .037(4) -.008(4) .012(3) -.002(3) C41A .037(4) .034(4) .026(4) .001(3) .017(3) .001(3) C42A .054(5) .051(4) .025(4) -.008(4) .020(4) .002(3) C43A .058(5) .072(5) .030(4) .000(4) .014(4) .011(4) C44A .066(5) .056(5) .036(4) .008(4) .022(4) .020(4) C45A .071(5) .043(4) .054(5) -.011(4) .028(4) .008(4) C46A .055(5) .041(4) .046(5) -.003(4) .023(4) .004(3) C51A .030(4) .037(4) .036(4) -.003(3) .015(3) -.002(3) C52A .034(4) .051(5) .034(4) -.002(3) .009(4) -.003(3) C53A .045(5) .047(4) .048(5) -.004(4) .016(4) -.013(4) C54A .037(5) .100(7) .034(4) -.018(5) .005(4) -.006(5) C55A .046(5) .066(6) .045(5) -.004(4) .005(4) .012(4) C56A .036(4) .044(4) .036(4) -.010(3) .005(4) -.004(3) C61A .039(4) .033(4) .037(4) .005(3) .013(3) .000(3) C62A .044(4) .039(4) .046(4) -.001(3) .019(3) -.003(3) C63A .077(5) .027(4) .045(4) .002(4) .018(4) -.006(3) C64A .055(5) .055(5) .059(5) .022(4) .019(4) -.014(4) C65A .037(4) .047(5) .084(5) .004(4) .028(4) -.009(4) C66A .039(4) .036(4) .056(5) .005(3) .022(4) .003(3) P3A .0592(13) .0344(11) .0512(12) -.0032(10) .0125(10) .0021(10) F1A .114(4) .075(3) .105(4) -.029(3) -.018(3) .053(3) F2A .119(4) .108(4) .094(4) -.004(3) .063(3) -.027(3) F3A .078(3) .059(3) .068(3) -.020(2) .007(2) .006(2) F4A .082(3) .071(3) .086(3) -.029(2) .005(3) .019(2) F5A .092(3) .064(3) .130(4) .025(3) .020(3) -.027(3) F6A .065(3) .059(3) .070(3) .004(2) .021(2) .018(2) Ru1B .0300(3) .0370(3) .0302(3) .0032(3) .0084(2) -.0028(3) Cl1B .0403(10) .0594(11) .0407(11) -.0003(8) .0066(9) -.0126(9) P1B .0358(10) .0343(9) .0342(10) .0031(8) .0144(8) -.0018(8) P2B .0311(10) .0472(11) .0370(10) .0000(9) .0105(8) -.0063(9) N1B .040(3) .044(4) .034(3) .011(3) .007(3) .000(3) N2B .041(3) .027(3) .039(3) .005(2) .017(3) .003(3) N3B .032(3) .029(3) .030(3) .000(2) .007(3) .001(2) C1B .046(4) .044(5) .043(4) .006(4) .000(4) -.006(4) C2B .102(6) .054(5) .049(5) .005(4) -.014(5) .017(4) C3B .029(4) .046(4) .028(4) .007(3) .011(3) -.002(3) C4B .056(5) .039(4) .035(4) .005(4) .010(4) .006(4) C5B .055(5) .043(5) .040(5) .011(4) .007(4) .001(3) C6B .047(4) .056(5) .028(4) .007(4) .001(3) -.006(4) C7B .037(4) .039(4) .037(4) .003(3) .011(4) -.005(3) C8B .036(4) .033(4) .026(4) .003(3) .014(3) -.002(3) C11B .033(4) .039(4) .027(3) -.001(3) .014(3) -.002(3) C12B .047(4) .037(4) .044(4) -.001(3) .018(4) -.010(3) C13B .057(5) .053(5) .044(5) -.022(4) .021(4) -.021(4) C14B .038(5) .083(6) .045(5) -.009(5) .010(4) -.003(5) C15B .042(5) .067(5) .044(5) .008(4) .012(4) .015(4) C16B .043(4) .035(4) .043(4) .002(3) .021(4) .001(3) C21B .038(4) .052(4) .031(4) .010(4) .012(4) -.009(3) C22B .064(5) .031(4) .053(5) .009(4) .026(4) .002(3) C23B .091(6) .044(5) .063(5) .008(5) .045(5) .013(4) C24B .129(8) .071(6) .051(6) .040(6) .052(6) .027(5) C25B .070(6) .102(7) .047(5) .017(5) .020(5) .012(5) C26B .065(5) .058(5) .039(5) -.002(4) .025(4) .003(4) C31B .036(4) .035(4) .033(4) .002(3) .007(3) -.006(3) C32B .046(4) .041(4) .046(4) -.002(3) .017(4) -.010(3) C33B .049(4) .053(5) .051(4) -.003(4) .028(4) -.007(4) C34B .052(5) .056(5) .050(5) .013(4) .020(4) -.011(4) C35B .060(5) .038(4) .052(5) .005(4) .017(4) -.001(4) C36B .039(4) .045(4) .045(4) .005(3) .015(3) -.005(4) C41B .025(4) .064(5) .052(5) -.001(3) .011(4) -.002(4) C42B .043(5) .068(5) .070(6) .021(4) .005(5) -.004(5) C43B .050(5) .107(7) .062(6) .024(5) -.007(5) .009(5) C44B .053(5) .088(7) .113(8) .033(5) .029(6) .018(6) C45B .079(7) .104(8) .088(7) .025(5) .034(6) -.007(6) C46B .047(5) .065(5) .077(6) .027(4) .018(5) -.004(5) C51B .032(4) .062(5) .047(5) .001(4) .014(4) .003(4) C52B .049(5) .079(6) .061(6) -.020(4) .032(4) -.034(4) C53B .057(6) .087(7) .089(7) -.023(5) .040(6) -.053(6) C54B .059(6) .160(10) .052(6) -.022(7) .031(5) -.052(7) C55B .060(6) .144(9) .042(6) .007(6) .015(4) -.003(6) C56B .053(5) .081(6) .063(6) -.016(4) .032(5) -.024(5) C61B .038(4) .061(5) .031(4) -.015(4) .006(3) -.012(4) C62B .047(4) .045(4) .052(4) -.005(4) .007(4) .003(4) C63B .067(6) .058(5) .075(6) -.028(4) .014(5) -.018(4) C64B .061(6) .076(6) .082(6) -.036(5) .025(5) -.004(5) C65B .061(5) .083(7) .091(6) -.016(5) .029(5) -.008(5) C66B .048(5) .067(5) .075(6) -.019(4) .027(5) -.013(4) P3B .0909(17) .0377(12) .0473(13) -.0015(12) .0045(12) -.0021(10) F1B .067(3) .049(2) .073(3) .010(2) .012(2) .010(2) F2B .093(3) .058(3) .069(3) .011(2) .013(3) -.008(2) F3B .121(4) .061(3) .075(3) -.032(3) .025(3) -.009(2) F4B .079(3) .053(3) .084(3) -.011(2) -.002(3) -.001(2) F5B .161(4) .064(3) .065(3) -.019(3) .039(3) -.021(2) F6B .153(4) .051(3) .068(3) .008(3) -.010(3) .014(2) O1S .184(14) .184(15) .193(15) .125(12) .104(13) .100(12) 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 Ru1A N3A . 1.971(4) Y Ru1A N2A . 2.015(4) Y Ru1A N1A . 2.044(5) Y Ru1A P2A . 2.3937(15) Y Ru1A P1A . 2.4092(15) Y Ru1A Cl1A . 2.4280(15) ? P1A C11A . 1.824(5) ? P1A C21A . 1.828(6) ? P1A C31A . 1.829(6) ? P2A C51A . 1.805(6) ? P2A C61A . 1.824(5) ? P2A C41A . 1.831(5) ? N1A C1A . 1.110(7) ? N2A C3A . 1.314(6) ? N3A C8A . 1.299(6) ? C1A C2A . 1.479(8) ? C3A C4A . 1.427(7) ? C3A C8A . 1.461(7) ? C4A C5A . 1.357(8) ? C5A C6A . 1.413(8) ? C6A C7A . 1.348(7) ? C7A C8A . 1.425(7) ? C11A C12A . 1.396(7) ? C11A C16A . 1.400(7) ? C12A C13A . 1.369(7) ? C13A C14A . 1.385(8) ? C14A C15A . 1.354(8) ? C15A C16A . 1.387(8) ? C21A C26A . 1.395(7) ? C21A C22A . 1.408(7) ? C22A C23A . 1.363(8) ? C23A C24A . 1.364(9) ? C24A C25A . 1.373(9) ? C25A C26A . 1.386(8) ? C31A C36A . 1.383(7) ? C31A C32A . 1.397(7) ? C32A C33A . 1.382(7) ? C33A C34A . 1.357(8) ? C34A C35A . 1.389(8) ? C35A C36A . 1.391(7) ? C41A C42A . 1.385(7) ? C41A C46A . 1.393(7) ? C42A C43A . 1.370(7) ? C43A C44A . 1.375(8) ? C44A C45A . 1.370(8) ? C45A C46A . 1.388(8) ? C51A C56A . 1.374(8) ? C51A C52A . 1.412(7) ? C52A C53A . 1.365(8) ? C53A C54A . 1.361(8) ? C54A C55A . 1.383(9) ? C55A C56A . 1.384(8) ? C61A C62A . 1.379(7) ? C61A C66A . 1.383(7) ? C62A C63A . 1.391(7) ? C63A C64A . 1.378(8) ? C64A C65A . 1.366(8) ? C65A C66A . 1.363(7) ? P3A F1A . 1.559(4) ? P3A F2A . 1.561(4) ? P3A F5A . 1.580(4) ? P3A F3A . 1.585(4) ? P3A F4A . 1.595(4) ? P3A F6A . 1.609(4) ? Ru1B N3B . 1.958(4) Y Ru1B N1B . 2.029(5) Y Ru1B N2B . 2.030(4) Y Ru1B P2B . 2.3897(16) Y Ru1B P1B . 2.3899(15) Y Ru1B Cl1B . 2.4295(16) Y P1B C11B . 1.817(6) ? P1B C31B . 1.824(6) ? P1B C21B . 1.826(6) ? P2B C51B . 1.812(7) ? P2B C41B . 1.817(7) ? P2B C61B . 1.831(6) ? N1B C1B . 1.135(7) ? N2B C3B . 1.323(7) ? N3B C8B . 1.315(6) ? C1B C2B . 1.468(8) ? C3B C4B . 1.425(8) ? C3B C8B . 1.442(7) ? C4B C5B . 1.323(8) ? C5B C6B . 1.428(8) ? C6B C7B . 1.355(7) ? C7B C8B . 1.423(7) ? C11B C12B . 1.385(7) ? C11B C16B . 1.401(7) ? C12B C13B . 1.365(8) ? C13B C14B . 1.366(8) ? C14B C15B . 1.381(8) ? C15B C16B . 1.384(8) ? C21B C22B . 1.381(8) ? C21B C26B . 1.402(8) ? C22B C23B . 1.375(8) ? C23B C24B . 1.373(10) ? C24B C25B . 1.372(10) ? C25B C26B . 1.383(9) ? C31B C36B . 1.389(7) ? C31B C32B . 1.391(7) ? C32B C33B . 1.364(7) ? C33B C34B . 1.386(8) ? C34B C35B . 1.384(7) ? C35B C36B . 1.398(7) ? C41B C46B . 1.374(8) ? C41B C42B . 1.377(8) ? C42B C43B . 1.398(9) ? C43B C44B . 1.384(9) ? C44B C45B . 1.348(10) ? C45B C46B . 1.368(9) ? C51B C52B . 1.382(8) ? C51B C56B . 1.384(8) ? C52B C53B . 1.369(9) ? C53B C54B . 1.371(10) ? C54B C55B . 1.328(10) ? C55B C56B . 1.401(9) ? C61B C62B . 1.372(8) ? C61B C66B . 1.394(8) ? C62B C63B . 1.412(8) ? C63B C64B . 1.392(9) ? C64B C65B . 1.378(9) ? C65B C66B . 1.371(8) ? P3B F5B . 1.581(4) ? P3B F3B . 1.586(4) ? P3B F4B . 1.592(4) ? P3B F1B . 1.597(4) ? P3B F2B . 1.598(4) ? P3B F6B . 1.600(4) ?