++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XL - CRYSTAL STRUCTURE REFINEMENT - SHELXTL Version 2008/4 + + Copyright(c) 2008 Bruker Analytical X-ray Solutions All Rights Reserved + + clav002 started at 11:43:22 on 22-Mar-2013 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL clav002 in P1 CELL 0.71073 10.3632 11.2217 11.5003 117.744 107.588 95.622 ZERR 1.00 0.0008 0.0009 0.0009 0.001 0.001 0.001 LATT -1 SFAC C H O P S Ru UNIT 51 38 6 2 2 1 V = 1082.24 F(000) = 498.0 Mu = 0.58 mm-1 Cell Wt = 973.94 Rho = 1.494 L.S. 10 BOND OMIT 3 0 -4 OMIT -1 1 -2 OMIT 1 2 -2 OMIT 0 0 -1 FMAP 2 ACTA 50 PLAN 20 SIZE 0.151 0.218 0.331 TEMP -23.150 CONF WGHT 0.0381 0.1386 FVAR 0.21444 RU1 6 0.055494 0.835195 -0.143304 11.00000 0.01670 0.02409 = 0.01722 0.01157 0.00580 0.00498 P1 4 -0.119260 0.644522 -0.207093 11.00000 0.02383 0.02347 = 0.02018 0.01183 0.00859 0.00411 P2 4 -0.011381 1.011780 0.002592 11.00000 0.01832 0.02476 = 0.01950 0.01185 0.00702 0.00643 S1 5 0.009623 0.665201 -0.428350 11.00000 0.02519 0.02992 = 0.02039 0.01118 0.01126 0.00680 S2 5 0.324703 1.098861 -0.005439 11.00000 0.02447 0.03311 = 0.02882 0.00873 0.01174 -0.00193 O1 3 0.127144 0.683555 -0.303649 11.00000 0.02033 0.03422 = 0.02806 0.01203 0.00837 0.00879 O2 3 -0.053501 0.782358 -0.371128 11.00000 0.02749 0.02905 = 0.02104 0.01339 0.00823 0.00856 O3 3 0.043768 0.647053 -0.545835 11.00000 0.05470 0.04547 = 0.02850 0.01577 0.02513 0.00729 O4 3 0.195246 0.993339 -0.131915 11.00000 0.02849 0.03122 = 0.02348 0.01017 0.01191 -0.00161 O5 3 0.385153 1.194942 -0.036583 11.00000 0.06359 0.04787 = 0.04659 0.01234 0.03198 -0.01588 O6 3 0.419691 1.034928 0.049760 11.00000 0.02958 0.05010 = 0.05287 0.01107 0.00652 0.01341 C1 1 0.167504 0.839684 0.019510 11.00000 0.02454 0.02985 = 0.02431 0.01507 0.01018 0.00793 C2 1 0.247616 0.835814 0.123027 11.00000 0.02872 0.05018 = 0.03340 0.02617 0.00968 0.01247 C3 1 0.330663 0.836858 0.239738 11.00000 0.02416 0.04521 = 0.03136 0.02668 0.00493 0.00495 C4 1 0.399836 0.628806 0.094668 11.00000 0.03842 0.05140 = 0.04433 0.02820 0.00679 0.01021 AFIX 43 H4 2 0.327730 0.613908 0.012323 11.00000 -1.20000 AFIX 0 C5 1 0.485979 0.540809 0.081380 11.00000 0.06197 0.04804 = 0.05751 0.02539 0.01972 0.02134 AFIX 43 H5 2 0.472933 0.466807 -0.009419 11.00000 -1.20000 AFIX 0 C6 1 0.591393 0.562477 0.202590 11.00000 0.05392 0.06505 = 0.09329 0.06016 0.03415 0.03472 AFIX 43 H6 2 0.649827 0.502489 0.193789 11.00000 -1.20000 AFIX 0 C7 1 0.611912 0.670601 0.335853 11.00000 0.03751 0.07973 = 0.05906 0.05190 0.01232 0.02082 AFIX 43 H7 2 0.684231 0.684745 0.417664 11.00000 -1.20000 AFIX 0 C8 1 0.525675 0.758420 0.348953 11.00000 0.03355 0.06250 = 0.04187 0.03650 0.01059 0.01422 AFIX 43 H8 2 0.539410 0.832022 0.440217 11.00000 -1.20000 AFIX 0 C9 1 0.418494 0.739279 0.228506 11.00000 0.02616 0.04432 = 0.03556 0.02750 0.00800 0.00606 C10 1 0.300717 0.897328 0.467476 11.00000 0.04179 0.06472 = 0.03674 0.03415 0.01479 0.01916 AFIX 43 H10 2 0.285111 0.802424 0.440254 11.00000 -1.20000 AFIX 0 C11 1 0.293619 0.995656 0.594762 11.00000 0.05661 0.09276 = 0.03814 0.03923 0.02139 0.02812 AFIX 43 H11 2 0.273505 0.966848 0.653701 11.00000 -1.20000 AFIX 0 C12 1 0.315805 1.134342 0.634683 11.00000 0.05761 0.08192 = 0.03579 0.02149 0.01323 0.02925 AFIX 43 H12 2 0.309757 1.199840 0.720131 11.00000 -1.20000 AFIX 0 C13 1 0.347091 1.177777 0.549115 11.00000 0.05286 0.05146 = 0.04517 0.01705 0.00014 0.01709 AFIX 43 H13 2 0.364585 1.273170 0.578009 11.00000 -1.20000 AFIX 0 C14 1 0.352695 1.082393 0.422459 11.00000 0.03359 0.05062 = 0.03589 0.02589 0.00201 0.00619 AFIX 43 H14 2 0.371040 1.112200 0.363538 11.00000 -1.20000 AFIX 0 C15 1 0.331202 0.940971 0.380740 11.00000 0.02690 0.05066 = 0.02911 0.02520 0.00499 0.01126 C16 1 -0.117626 0.510336 -0.486707 11.00000 0.02365 0.02559 = 0.02305 0.00949 0.00770 0.01085 C17 1 -0.169738 0.402221 -0.630566 11.00000 0.03535 0.03534 = 0.02491 0.00978 0.01456 0.01325 AFIX 43 H17 2 -0.139184 0.412891 -0.695142 11.00000 -1.20000 AFIX 0 C18 1 -0.265532 0.281047 -0.675910 11.00000 0.04245 0.03275 = 0.03172 0.00120 0.01570 0.00585 AFIX 43 H18 2 -0.301862 0.208603 -0.772538 11.00000 -1.20000 AFIX 0 C19 1 -0.309558 0.263952 -0.581005 11.00000 0.04185 0.02691 = 0.04962 0.00686 0.01719 0.00079 AFIX 43 H19 2 -0.373215 0.179043 -0.612777 11.00000 -1.20000 AFIX 0 C20 1 -0.260225 0.371302 -0.439743 11.00000 0.04076 0.03135 = 0.03658 0.01324 0.02032 0.00587 AFIX 43 H20 2 -0.291923 0.359334 -0.376403 11.00000 -1.20000 AFIX 0 C21 1 -0.163338 0.498069 -0.389556 11.00000 0.02373 0.02427 = 0.02742 0.01109 0.00805 0.00592 C22 1 -0.331962 0.752039 -0.286297 11.00000 0.02386 0.03714 = 0.02128 0.00794 0.00363 0.00438 AFIX 43 H22 2 -0.268864 0.790000 -0.312483 11.00000 -1.20000 AFIX 0 C23 1 -0.462325 0.779450 -0.304072 11.00000 0.02772 0.05189 = 0.03330 0.01071 0.00399 0.01241 AFIX 43 H23 2 -0.486467 0.836597 -0.341575 11.00000 -1.20000 AFIX 0 C24 1 -0.554993 0.724542 -0.267830 11.00000 0.02536 0.07530 = 0.04415 0.01137 0.01124 0.01176 AFIX 43 H24 2 -0.640916 0.747336 -0.275978 11.00000 -1.20000 AFIX 0 C25 1 -0.523066 0.634883 -0.218809 11.00000 0.03103 0.07323 = 0.05007 0.01253 0.02366 -0.01097 AFIX 43 H25 2 -0.589619 0.593061 -0.198690 11.00000 -1.20000 AFIX 0 C26 1 -0.393413 0.606485 -0.199251 11.00000 0.04101 0.04475 = 0.03944 0.01605 0.01814 -0.00536 AFIX 43 H26 2 -0.372088 0.545855 -0.165657 11.00000 -1.20000 AFIX 0 C27 1 -0.294715 0.668182 -0.229590 11.00000 0.02077 0.03074 = 0.02384 0.00655 0.01002 0.00065 C28 1 0.002409 0.474147 -0.123581 11.00000 0.04817 0.04053 = 0.05790 0.03323 0.00463 0.00540 AFIX 43 H28 2 0.018421 0.435821 -0.208315 11.00000 -1.20000 AFIX 0 C29 1 0.056964 0.434105 -0.022651 11.00000 0.05483 0.05229 = 0.09211 0.05167 -0.00353 0.00179 AFIX 43 H29 2 0.108891 0.368096 -0.040296 11.00000 -1.20000 AFIX 0 C30 1 0.033261 0.492953 0.102459 11.00000 0.08824 0.07795 = 0.07251 0.06375 -0.01186 -0.01466 AFIX 43 H30 2 0.070389 0.467390 0.170081 11.00000 -1.20000 AFIX 0 C31 1 -0.042361 0.586223 0.127774 11.00000 0.09333 0.07455 = 0.04473 0.04449 0.00679 -0.00952 AFIX 43 H31 2 -0.057706 0.624685 0.212874 11.00000 -1.20000 AFIX 0 C32 1 -0.097852 0.626468 0.030926 11.00000 0.06546 0.04740 = 0.03348 0.02519 0.01047 -0.00328 AFIX 43 H32 2 -0.151052 0.691279 0.049461 11.00000 -1.20000 AFIX 0 C33 1 -0.073744 0.569210 -0.095902 11.00000 0.03865 0.03476 = 0.03262 0.02341 0.00211 -0.00259 C34 1 0.269350 1.201027 0.133206 11.00000 0.02711 0.02518 = 0.02432 0.01181 0.00671 0.00329 C35 1 0.373271 1.326512 0.245132 11.00000 0.03063 0.03400 = 0.03813 0.01329 0.01023 -0.00056 AFIX 43 H35 2 0.460192 1.348011 0.239252 11.00000 -1.20000 AFIX 0 C36 1 0.350918 1.418489 0.362885 11.00000 0.04548 0.02675 = 0.03463 0.00392 0.00851 -0.00365 AFIX 43 H36 2 0.422677 1.500753 0.437443 11.00000 -1.20000 AFIX 0 C37 1 0.221917 1.389306 0.371153 11.00000 0.04367 0.03272 = 0.02866 0.00774 0.01039 0.01087 AFIX 43 H37 2 0.204985 1.452477 0.450413 11.00000 -1.20000 AFIX 0 C38 1 0.118637 1.266792 0.262088 11.00000 0.02893 0.02888 = 0.03121 0.01059 0.01253 0.01042 AFIX 43 H38 2 0.031422 1.248188 0.268503 11.00000 -1.20000 AFIX 0 C39 1 0.139175 1.168365 0.141215 11.00000 0.02466 0.02467 = 0.02352 0.01268 0.00523 0.00552 C40 1 -0.120072 1.065825 -0.215181 11.00000 0.03759 0.02918 = 0.03084 0.01654 0.01212 0.01045 AFIX 43 H40 2 -0.056594 1.021154 -0.250271 11.00000 -1.20000 AFIX 0 C41 1 -0.208750 1.114439 -0.289337 11.00000 0.05318 0.04915 = 0.03809 0.03107 0.00919 0.01101 AFIX 43 H41 2 -0.203109 1.104476 -0.373319 11.00000 -1.20000 AFIX 0 C42 1 -0.303996 1.176490 -0.241984 11.00000 0.03457 0.06486 = 0.07385 0.05541 0.01065 0.01782 AFIX 43 H42 2 -0.367839 1.203143 -0.296550 11.00000 -1.20000 AFIX 0 C43 1 -0.306360 1.200022 -0.113754 11.00000 0.04300 0.06485 = 0.08809 0.05568 0.03469 0.03242 AFIX 43 H43 2 -0.368938 1.246686 -0.078908 11.00000 -1.20000 AFIX 0 C44 1 -0.215848 1.154620 -0.035359 11.00000 0.03820 0.04212 = 0.04601 0.02738 0.02155 0.02045 AFIX 43 H44 2 -0.216309 1.172229 0.052802 11.00000 -1.20000 AFIX 0 C45 1 -0.125268 1.083322 -0.088697 11.00000 0.02142 0.02490 = 0.02709 0.01484 0.00492 0.00550 C46 1 -0.241123 0.943986 0.068586 11.00000 0.02636 0.02764 = 0.02654 0.01054 0.01190 0.00615 AFIX 43 H46 2 -0.300905 0.938179 -0.014862 11.00000 -1.20000 AFIX 0 C47 1 -0.298424 0.916314 0.152117 11.00000 0.03440 0.03936 = 0.04323 0.01662 0.02505 0.00642 AFIX 43 H47 2 -0.396718 0.892669 0.125107 11.00000 -1.20000 AFIX 0 C48 1 -0.211088 0.923645 0.273885 11.00000 0.05991 0.05303 = 0.04903 0.03044 0.03891 0.01463 AFIX 43 H48 2 -0.250199 0.904008 0.329061 11.00000 -1.20000 AFIX 0 C49 1 -0.067470 0.959414 0.315054 11.00000 0.05248 0.06858 = 0.03691 0.03524 0.02088 0.01833 AFIX 43 H49 2 -0.008422 0.965299 0.398830 11.00000 -1.20000 AFIX 0 C50 1 -0.008823 0.987141 0.232437 11.00000 0.03510 0.04843 = 0.03351 0.02680 0.01624 0.01511 AFIX 43 H50 2 0.089595 1.010623 0.260298 11.00000 -1.20000 AFIX 0 C51 1 -0.095589 0.980101 0.109171 11.00000 0.02870 0.02737 = 0.02343 0.01264 0.01490 0.00876 HKLF 4 Covalent radii and connectivity table for clav002 in P1 C 0.770 H 0.320 O 0.660 P 1.100 S 1.030 RU 1.330 Ru1 - C1 O4 O1 P2 O2 P1 S1 P1 - C33 C27 C21 Ru1 P2 - C45 C51 C39 Ru1 S1 - O3 O1 O2 C16 Ru1 S2 - O5 O6 O4 C34 O1 - S1 Ru1 O2 - S1 Ru1 O3 - S1 O4 - S2 Ru1 O5 - S2 O6 - S2 C1 - C2 Ru1 C2 - C1 C3 C3 - C2 C9 C15 C4 - C5 C9 C5 - C6 C4 C6 - C7 C5 C7 - C6 C8 C8 - C7 C9 C9 - C4 C8 C3 C10 - C11 C15 C11 - C12 C10 C12 - C11 C13 C13 - C14 C12 C14 - C13 C15 C15 - C10 C14 C3 C16 - C21 C17 S1 C17 - C18 C16 C18 - C17 C19 C19 - C20 C18 C20 - C19 C21 C21 - C16 C20 P1 C22 - C23 C27 C23 - C24 C22 C24 - C23 C25 C25 - C24 C26 C26 - C25 C27 C27 - C26 C22 P1 C28 - C33 C29 C29 - C30 C28 C30 - C31 C29 C31 - C30 C32 C32 - C31 C33 C33 - C28 C32 P1 C34 - C39 C35 S2 C35 - C36 C34 C36 - C35 C37 C37 - C38 C36 C38 - C37 C39 C39 - C34 C38 P2 C40 - C41 C45 C41 - C42 C40 C42 - C41 C43 C43 - C42 C44 C44 - C45 C43 C45 - C44 C40 P2 C46 - C51 C47 C47 - C48 C46 C48 - C49 C47 C49 - C48 C50 C50 - C51 C49 C51 - C46 C50 P2 Floating origin restraints generated 14411 Reflections read, of which 8 rejected -13 =< h =< 13, -14 =< k =< 14, -14 =< l =< 14, Max. 2-theta = 55.05 0 Systematic absence violations 0 Inconsistent equivalents 9688 Unique reflections, of which 0 suppressed R(int) = 0.0168 R(sigma) = 0.0351 Friedel opposites not merged Maximum memory for data reduction = 6145 / 99761 Default effective X-H distances for T = -23.1 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 0.99 0.98 0.97 0.94 0.87 0.90 1.11 0.83 0.94 0.87 0.94 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 511 Memory required = 7664 / 753975 wR2 = 0.0665 before cycle 1 for 9688 data and 559 / 559 parameters GooF = S = 1.019; Restrained GooF = 1.019 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0381 * P )^2 + 0.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21458 0.00016 0.911 OSF Mean shift/esd = 0.120 Maximum = 0.911 for OSF Max. shift = 0.003 A for C6 Max. dU = 0.001 for C29 Least-squares cycle 2 Maximum vector length = 511 Memory required = 7664 / 753975 wR2 = 0.0665 before cycle 2 for 9688 data and 559 / 559 parameters GooF = S = 1.018; Restrained GooF = 1.018 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0381 * P )^2 + 0.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21462 0.00016 0.264 OSF Mean shift/esd = 0.041 Maximum = 0.264 for OSF Max. shift = 0.001 A for C6 Max. dU = 0.000 for C29 Least-squares cycle 3 Maximum vector length = 511 Memory required = 7664 / 753975 wR2 = 0.0664 before cycle 3 for 9688 data and 559 / 559 parameters GooF = S = 1.018; Restrained GooF = 1.017 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0381 * P )^2 + 0.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21462 0.00016 0.012 OSF Mean shift/esd = 0.003 Maximum = -0.043 for y C29 Max. shift = 0.000 A for C29 Max. dU = 0.000 for C29 Least-squares cycle 4 Maximum vector length = 511 Memory required = 7664 / 753975 wR2 = 0.0664 before cycle 4 for 9688 data and 559 / 559 parameters GooF = S = 1.018; Restrained GooF = 1.017 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0381 * P )^2 + 0.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21462 0.00016 -0.004 OSF Mean shift/esd = 0.001 Maximum = -0.006 for U12 C32 Max. shift = 0.000 A for C24 Max. dU = 0.000 for C32 Least-squares cycle 5 Maximum vector length = 511 Memory required = 7664 / 753975 wR2 = 0.0664 before cycle 5 for 9688 data and 559 / 559 parameters GooF = S = 1.018; Restrained GooF = 1.017 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0381 * P )^2 + 0.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21462 0.00016 -0.004 OSF Mean shift/esd = 0.000 Maximum = -0.004 for OSF Max. shift = 0.000 A for C30 Max. dU = 0.000 for C19 Least-squares cycle 6 Maximum vector length = 511 Memory required = 7664 / 753975 wR2 = 0.0664 before cycle 6 for 9688 data and 559 / 559 parameters GooF = S = 1.017; Restrained GooF = 1.017 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0381 * P )^2 + 0.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21462 0.00016 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for U23 P1 Max. shift = 0.000 A for C30 Max. dU = 0.000 for C11 Least-squares cycle 7 Maximum vector length = 511 Memory required = 7664 / 753975 wR2 = 0.0664 before cycle 7 for 9688 data and 559 / 559 parameters GooF = S = 1.017; Restrained GooF = 1.017 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0381 * P )^2 + 0.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21462 0.00016 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for U33 Ru1 Max. shift = 0.000 A for C39 Max. dU = 0.000 for C30 Least-squares cycle 8 Maximum vector length = 511 Memory required = 7664 / 753975 wR2 = 0.0664 before cycle 8 for 9688 data and 559 / 559 parameters GooF = S = 1.017; Restrained GooF = 1.017 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0381 * P )^2 + 0.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21462 0.00016 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for U22 Ru1 Max. shift = 0.000 A for C36 Max. dU = 0.000 for C31 Least-squares cycle 9 Maximum vector length = 511 Memory required = 7664 / 753975 wR2 = 0.0664 before cycle 9 for 9688 data and 559 / 559 parameters GooF = S = 1.017; Restrained GooF = 1.017 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0381 * P )^2 + 0.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21462 0.00016 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for y P2 Max. shift = 0.000 A for C41 Max. dU = 0.000 for C30 Least-squares cycle 10 Maximum vector length = 511 Memory required = 7664 / 753975 wR2 = 0.0664 before cycle 10 for 9688 data and 559 / 559 parameters GooF = S = 1.017; Restrained GooF = 1.017 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0381 * P )^2 + 0.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21462 0.00016 -0.001 OSF Mean shift/esd = 0.000 Maximum = -0.001 for U23 Ru1 Max. shift = 0.000 A for C36 Max. dU = 0.000 for C30 Largest correlation matrix elements 0.789 U23 C30 / U33 C30 0.742 U23 C29 / U33 C29 0.708 U23 C41 / U22 C41 0.784 U23 C30 / U22 C30 0.736 U23 C43 / U22 C43 0.706 U12 C6 / U13 C6 0.767 U23 C42 / U22 C42 0.734 U23 C29 / U22 C29 0.704 U12 C42 / U13 C42 0.763 U23 C6 / U33 C6 0.732 U23 C31 / U22 C31 0.702 U23 C3 / U22 C3 0.760 U23 C42 / U33 C42 0.728 z C30 / y C30 0.701 U23 C8 / U22 C8 0.759 U23 C6 / U22 C6 0.728 U23 C43 / U33 C43 0.701 U23 C41 / U33 C41 0.750 U23 C7 / U33 C7 0.723 U12 C30 / U13 C30 0.700 U23 C49 / U22 C49 0.748 U23 C7 / U22 C7 0.714 U23 C31 / U33 C31 0.699 U23 C9 / U22 C9 Idealized hydrogen atom generation before cycle 11 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H4 0.3278 0.6140 0.0125 43 0.940 0.000 C4 C5 C9 H5 0.4727 0.4667 -0.0093 43 0.940 0.000 C5 C6 C4 H6 0.6498 0.5026 0.1943 43 0.940 0.000 C6 C7 C5 H7 0.6844 0.6846 0.4173 43 0.940 0.000 C7 C6 C8 H8 0.5393 0.8320 0.4404 43 0.940 0.000 C8 C7 C9 H10 0.2852 0.8027 0.4406 43 0.940 0.000 C10 C11 C15 H11 0.2735 0.9665 0.6534 43 0.940 0.000 C11 C12 C10 H12 0.3101 1.1998 0.7201 43 0.940 0.000 C12 C11 C13 H13 0.3644 1.2733 0.5781 43 0.940 0.000 C13 C14 C12 H14 0.3712 1.1122 0.3634 43 0.940 0.000 C14 C13 C15 H17 -0.1394 0.4129 -0.6951 43 0.940 0.000 C17 C18 C16 H18 -0.3019 0.2087 -0.7725 43 0.940 0.000 C18 C17 C19 H19 -0.3729 0.1788 -0.6129 43 0.940 0.000 C19 C20 C18 H20 -0.2921 0.3594 -0.3764 43 0.940 0.000 C20 C19 C21 H22 -0.2690 0.7900 -0.3125 43 0.940 0.000 C22 C23 C27 H23 -0.4865 0.8367 -0.3414 43 0.940 0.000 C23 C24 C22 H24 -0.6409 0.7469 -0.2764 43 0.940 0.000 C24 C23 C25 H25 -0.5897 0.5930 -0.1987 43 0.940 0.000 C25 C24 C26 H26 -0.3719 0.5457 -0.1656 43 0.940 0.000 C26 C25 C27 H28 0.0186 0.4357 -0.2085 43 0.940 0.000 C28 C33 C29 H29 0.1089 0.3681 -0.0405 43 0.940 0.000 C29 C30 C28 H30 0.0707 0.4672 0.1698 43 0.940 0.000 C30 C31 C29 H31 -0.0578 0.6245 0.2127 43 0.940 0.000 C31 C30 C32 H32 -0.1508 0.6912 0.0494 43 0.940 0.000 C32 C31 C33 H35 0.4602 1.3481 0.2394 43 0.940 0.000 C35 C36 C34 H36 0.4227 1.5007 0.4372 43 0.940 0.000 C36 C35 C37 H37 0.2050 1.4524 0.4505 43 0.940 0.000 C37 C38 C36 H38 0.0314 1.2482 0.2685 43 0.940 0.000 C38 C37 C39 H40 -0.0564 1.0212 -0.2503 43 0.940 0.000 C40 C41 C45 H41 -0.2031 1.1043 -0.3735 43 0.940 0.000 C41 C42 C40 H42 -0.3678 1.2034 -0.2962 43 0.940 0.000 C42 C41 C43 H43 -0.3687 1.2467 -0.0788 43 0.940 0.000 C43 C42 C44 H44 -0.2165 1.1721 0.0525 43 0.940 0.000 C44 C45 C43 H46 -0.3010 0.9384 -0.0146 43 0.940 0.000 C46 C51 C47 H47 -0.3967 0.8922 0.1247 43 0.940 0.000 C47 C48 C46 H48 -0.2501 0.9043 0.3292 43 0.940 0.000 C48 C49 C47 H49 -0.0081 0.9651 0.3986 43 0.940 0.000 C49 C48 C50 H50 0.0896 1.0108 0.2606 43 0.940 0.000 C50 C51 C49 clav002 in P1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Ru1 0.05549 0.83519 -0.14330 1.00000 0.01675 0.02415 0.01726 0.01160 0.00583 0.00501 0.01934 0.00018 0.00001 0.00001 0.00001 0.00000 0.00009 0.00009 0.00009 0.00007 0.00006 0.00007 0.00005 P1 -0.11925 0.64453 -0.20710 1.00000 0.02388 0.02355 0.02026 0.01186 0.00859 0.00410 0.02263 0.00184 0.00007 0.00007 0.00007 0.00000 0.00036 0.00035 0.00034 0.00029 0.00029 0.00029 0.00015 P2 -0.01140 1.01178 0.00260 1.00000 0.01833 0.02482 0.01954 0.01191 0.00705 0.00641 0.02084 0.00189 0.00007 0.00008 0.00007 0.00000 0.00031 0.00034 0.00031 0.00028 0.00026 0.00026 0.00014 S1 0.00963 0.66521 -0.42834 1.00000 0.02524 0.02996 0.02049 0.01123 0.01131 0.00680 0.02557 0.00171 0.00007 0.00007 0.00007 0.00000 0.00031 0.00034 0.00029 0.00026 0.00025 0.00026 0.00013 S2 0.32470 1.09887 -0.00542 1.00000 0.02463 0.03317 0.02893 0.00874 0.01180 -0.00195 0.03279 0.00182 0.00007 0.00008 0.00007 0.00000 0.00034 0.00037 0.00034 0.00030 0.00029 0.00028 0.00016 O1 0.12718 0.68358 -0.30381 1.00000 0.02052 0.03445 0.02818 0.01216 0.00856 0.00895 0.02978 0.00559 0.00021 0.00023 0.00022 0.00000 0.00096 0.00116 0.00105 0.00091 0.00082 0.00084 0.00048 O2 -0.05345 0.78236 -0.37115 1.00000 0.02747 0.02916 0.02128 0.01354 0.00813 0.00843 0.02617 0.00491 0.00019 0.00019 0.00019 0.00000 0.00093 0.00097 0.00090 0.00079 0.00076 0.00077 0.00039 O3 0.04381 0.64702 -0.54578 1.00000 0.05456 0.04552 0.02875 0.01597 0.02496 0.00723 0.04276 0.00619 0.00026 0.00024 0.00022 0.00000 0.00142 0.00127 0.00108 0.00099 0.00106 0.00108 0.00053 O4 0.19521 0.99339 -0.13189 1.00000 0.02857 0.03143 0.02348 0.01031 0.01181 -0.00162 0.03007 0.00511 0.00021 0.00021 0.00020 0.00000 0.00108 0.00110 0.00105 0.00090 0.00089 0.00085 0.00047 O5 0.38515 1.19494 -0.03661 1.00000 0.06372 0.04811 0.04671 0.01248 0.03192 -0.01607 0.05830 0.00661 0.00029 0.00026 0.00027 0.00000 0.00164 0.00146 0.00142 0.00120 0.00130 0.00122 0.00074 O6 0.41962 1.03500 0.04984 1.00000 0.02929 0.05018 0.05345 0.01133 0.00647 0.01324 0.05387 0.00632 0.00023 0.00026 0.00027 0.00000 0.00116 0.00138 0.00149 0.00116 0.00106 0.00102 0.00064 C1 0.16760 0.83965 0.01943 1.00000 0.02436 0.02991 0.02471 0.01527 0.01005 0.00782 0.02576 0.00728 0.00027 0.00029 0.00029 0.00000 0.00128 0.00139 0.00133 0.00116 0.00110 0.00108 0.00054 C2 0.24768 0.83585 0.12307 1.00000 0.02849 0.04987 0.03367 0.02610 0.00951 0.01223 0.03606 0.00839 0.00030 0.00034 0.00032 0.00000 0.00142 0.00177 0.00148 0.00139 0.00119 0.00129 0.00064 C3 0.33063 0.83688 0.23982 1.00000 0.02395 0.04513 0.03155 0.02666 0.00491 0.00480 0.03261 0.00772 0.00028 0.00032 0.00030 0.00000 0.00131 0.00168 0.00141 0.00134 0.00110 0.00117 0.00061 C4 0.39987 0.62890 0.09485 1.00000 0.03862 0.05117 0.04408 0.02801 0.00699 0.01032 0.04594 0.00941 0.00036 0.00037 0.00038 0.00000 0.00175 0.00201 0.00186 0.00166 0.00149 0.00152 0.00079 H4 0.32779 0.61404 0.01250 1.00000 0.05513 0.00000 0.00000 C5 0.48579 0.54080 0.08150 1.00000 0.06199 0.04785 0.05844 0.02550 0.01934 0.02116 0.05783 0.01113 0.00043 0.00041 0.00046 0.00000 0.00242 0.00205 0.00231 0.00183 0.00194 0.00184 0.00096 H5 0.47265 0.46669 -0.00928 1.00000 0.06940 0.00000 0.00000 C6 0.59139 0.56265 0.20300 1.00000 0.05425 0.06470 0.09243 0.05953 0.03401 0.03476 0.05925 0.01266 0.00042 0.00044 0.00052 0.00000 0.00226 0.00252 0.00321 0.00255 0.00223 0.00200 0.00105 H6 0.64977 0.50261 0.19427 1.00000 0.07110 0.00000 0.00000 C7 0.61195 0.67038 0.33558 1.00000 0.03769 0.07906 0.05868 0.05125 0.01233 0.02084 0.05305 0.01109 0.00037 0.00044 0.00043 0.00000 0.00179 0.00270 0.00227 0.00223 0.00164 0.00178 0.00092 H7 0.68444 0.68457 0.41731 1.00000 0.06366 0.00000 0.00000 C8 0.52563 0.75853 0.34907 1.00000 0.03335 0.06233 0.04220 0.03655 0.01028 0.01399 0.04301 0.00941 0.00032 0.00038 0.00036 0.00000 0.00152 0.00214 0.00175 0.00168 0.00135 0.00147 0.00075 H8 0.53932 0.83202 0.44037 1.00000 0.05161 0.00000 0.00000 C9 0.41855 0.73932 0.22849 1.00000 0.02627 0.04441 0.03570 0.02768 0.00777 0.00590 0.03397 0.00789 0.00029 0.00032 0.00031 0.00000 0.00137 0.00169 0.00150 0.00138 0.00119 0.00121 0.00062 C10 0.30077 0.89762 0.46778 1.00000 0.04182 0.06454 0.03659 0.03397 0.01443 0.01888 0.04420 0.00959 0.00034 0.00040 0.00035 0.00000 0.00178 0.00218 0.00164 0.00164 0.00141 0.00159 0.00077 H10 0.28517 0.80274 0.44065 1.00000 0.05304 0.00000 0.00000 C11 0.29367 0.99539 0.59454 1.00000 0.05700 0.09210 0.03806 0.03893 0.02155 0.02823 0.05880 0.01152 0.00042 0.00050 0.00039 0.00000 0.00229 0.00315 0.00186 0.00209 0.00172 0.00219 0.00102 H11 0.27346 0.96653 0.65341 1.00000 0.07057 0.00000 0.00000 C12 0.31602 1.13430 0.63453 1.00000 0.05778 0.08291 0.03562 0.02149 0.01294 0.02952 0.06369 0.01140 0.00044 0.00050 0.00041 0.00000 0.00236 0.00308 0.00188 0.00198 0.00172 0.00220 0.00112 H12 0.31015 1.19978 0.72009 1.00000 0.07643 0.00000 0.00000 C13 0.34711 1.17788 0.54920 1.00000 0.05281 0.05128 0.04477 0.01676 0.00056 0.01702 0.05823 0.00978 0.00040 0.00041 0.00040 0.00000 0.00218 0.00215 0.00203 0.00173 0.00168 0.00175 0.00100 H13 0.36444 1.27328 0.57811 1.00000 0.06988 0.00000 0.00000 C14 0.35279 1.08234 0.42230 1.00000 0.03354 0.05092 0.03623 0.02621 0.00200 0.00631 0.04234 0.00831 0.00032 0.00035 0.00034 0.00000 0.00158 0.00191 0.00163 0.00152 0.00131 0.00141 0.00074 H14 0.37120 1.11216 0.36341 1.00000 0.05081 0.00000 0.00000 C15 0.33125 0.94090 0.38059 1.00000 0.02684 0.05091 0.02918 0.02529 0.00503 0.01126 0.03528 0.00812 0.00030 0.00034 0.00031 0.00000 0.00138 0.00182 0.00140 0.00137 0.00113 0.00126 0.00064 C16 -0.11757 0.51033 -0.48675 1.00000 0.02358 0.02553 0.02309 0.00943 0.00766 0.01087 0.02562 0.00706 0.00027 0.00027 0.00028 0.00000 0.00129 0.00130 0.00128 0.00109 0.00106 0.00106 0.00055 C17 -0.16984 0.40223 -0.63050 1.00000 0.03550 0.03522 0.02496 0.00979 0.01469 0.01337 0.03353 0.00766 0.00031 0.00030 0.00029 0.00000 0.00150 0.00151 0.00133 0.00119 0.00117 0.00123 0.00061 H17 -0.13939 0.41290 -0.69513 1.00000 0.04023 0.00000 0.00000 C18 -0.26554 0.28108 -0.67585 1.00000 0.04241 0.03336 0.03117 0.00111 0.01579 0.00595 0.04278 0.00878 0.00036 0.00034 0.00035 0.00000 0.00183 0.00171 0.00163 0.00134 0.00140 0.00139 0.00083 H18 -0.30192 0.20870 -0.77250 1.00000 0.05133 0.00000 0.00000 C19 -0.30942 0.26388 -0.58107 1.00000 0.04181 0.02663 0.05014 0.00691 0.01713 0.00054 0.04647 0.00919 0.00036 0.00034 0.00039 0.00000 0.00183 0.00157 0.00203 0.00145 0.00161 0.00136 0.00083 H19 -0.37288 0.17885 -0.61286 1.00000 0.05577 0.00000 0.00000 C20 -0.26025 0.37132 -0.43965 1.00000 0.04076 0.03159 0.03645 0.01328 0.02024 0.00576 0.03730 0.00819 0.00033 0.00031 0.00034 0.00000 0.00166 0.00154 0.00162 0.00133 0.00137 0.00127 0.00066 H20 -0.29206 0.35937 -0.37637 1.00000 0.04476 0.00000 0.00000 C21 -0.16334 0.49809 -0.38950 1.00000 0.02379 0.02415 0.02754 0.01118 0.00802 0.00592 0.02684 0.00785 0.00031 0.00031 0.00032 0.00000 0.00136 0.00136 0.00144 0.00117 0.00113 0.00108 0.00061 C22 -0.33209 0.75206 -0.28624 1.00000 0.02393 0.03680 0.02136 0.00780 0.00354 0.00427 0.03251 0.00706 0.00029 0.00030 0.00028 0.00000 0.00132 0.00153 0.00125 0.00115 0.00105 0.00114 0.00061 H22 -0.26901 0.79000 -0.31246 1.00000 0.03901 0.00000 0.00000 C23 -0.46237 0.77946 -0.30404 1.00000 0.02779 0.05248 0.03285 0.01099 0.00434 0.01248 0.04475 0.00854 0.00033 0.00037 0.00034 0.00000 0.00149 0.00201 0.00160 0.00140 0.00124 0.00140 0.00079 H23 -0.48651 0.83674 -0.34137 1.00000 0.05370 0.00000 0.00000 C24 -0.55487 0.72430 -0.26802 1.00000 0.02529 0.07560 0.04470 0.01140 0.01098 0.01195 0.05848 0.00974 0.00037 0.00045 0.00040 0.00000 0.00164 0.00275 0.00198 0.00193 0.00147 0.00169 0.00109 H24 -0.64091 0.74687 -0.27641 1.00000 0.07018 0.00000 0.00000 C25 -0.52308 0.63472 -0.21885 1.00000 0.03104 0.07321 0.05032 0.01269 0.02349 -0.01132 0.06050 0.00969 0.00036 0.00046 0.00041 0.00000 0.00174 0.00263 0.00209 0.00197 0.00160 0.00171 0.00115 H25 -0.58966 0.59297 -0.19871 1.00000 0.07259 0.00000 0.00000 C26 -0.39327 0.60636 -0.19919 1.00000 0.04139 0.04434 0.03944 0.01576 0.01842 -0.00529 0.04527 0.00861 0.00035 0.00036 0.00035 0.00000 0.00177 0.00181 0.00171 0.00147 0.00144 0.00140 0.00078 H26 -0.37189 0.54571 -0.16563 1.00000 0.05432 0.00000 0.00000 C27 -0.29474 0.66823 -0.22945 1.00000 0.02081 0.03089 0.02366 0.00640 0.01002 0.00072 0.02886 0.00694 0.00027 0.00028 0.00028 0.00000 0.00122 0.00138 0.00127 0.00111 0.00104 0.00104 0.00056 C28 0.00258 0.47396 -0.12376 1.00000 0.04791 0.04059 0.05793 0.03326 0.00463 0.00529 0.05043 0.00953 0.00037 0.00036 0.00042 0.00000 0.00198 0.00184 0.00215 0.00173 0.00165 0.00153 0.00089 H28 0.01861 0.43566 -0.20849 1.00000 0.06051 0.00000 0.00000 C29 0.05701 0.43408 -0.02286 1.00000 0.05458 0.05243 0.09513 0.05314 -0.00476 0.00086 0.07130 0.01162 0.00044 0.00044 0.00055 0.00000 0.00237 0.00236 0.00362 0.00258 0.00226 0.00189 0.00142 H29 0.10892 0.36806 -0.04052 1.00000 0.08556 0.00000 0.00000 C30 0.03345 0.49281 0.10225 1.00000 0.08817 0.07783 0.07135 0.06309 -0.01108 -0.01411 0.08295 0.01273 0.00055 0.00055 0.00055 0.00000 0.00345 0.00318 0.00311 0.00285 0.00257 0.00266 0.00172 H30 0.07071 0.46725 0.16985 1.00000 0.09954 0.00000 0.00000 C31 -0.04232 0.58613 0.12768 1.00000 0.09331 0.07473 0.04561 0.04491 0.00618 -0.01034 0.07377 0.01147 0.00055 0.00050 0.00045 0.00000 0.00336 0.00292 0.00215 0.00221 0.00216 0.00256 0.00140 H31 -0.05777 0.62452 0.21273 1.00000 0.08852 0.00000 0.00000 C32 -0.09764 0.62628 0.03078 1.00000 0.06515 0.04757 0.03348 0.02521 0.01084 -0.00305 0.05084 0.00902 0.00041 0.00038 0.00035 0.00000 0.00232 0.00196 0.00165 0.00155 0.00160 0.00168 0.00090 H32 -0.15076 0.69116 0.04939 1.00000 0.06101 0.00000 0.00000 C33 -0.07382 0.56928 -0.09585 1.00000 0.03876 0.03447 0.03267 0.02328 0.00206 -0.00263 0.03707 0.00773 0.00032 0.00031 0.00032 0.00000 0.00158 0.00153 0.00148 0.00130 0.00124 0.00123 0.00067 C34 0.26934 1.20104 0.13319 1.00000 0.02725 0.02515 0.02456 0.01197 0.00668 0.00347 0.02740 0.00790 0.00032 0.00031 0.00031 0.00000 0.00143 0.00145 0.00139 0.00121 0.00116 0.00114 0.00064 C35 0.37322 1.32656 0.24522 1.00000 0.03057 0.03410 0.03866 0.01354 0.01012 -0.00076 0.03868 0.00833 0.00033 0.00033 0.00035 0.00000 0.00154 0.00165 0.00170 0.00141 0.00131 0.00127 0.00068 H35 0.46018 1.34805 0.23940 1.00000 0.04642 0.00000 0.00000 C36 0.35091 1.41840 0.36274 1.00000 0.04535 0.02681 0.03457 0.00383 0.00868 -0.00372 0.04416 0.00872 0.00038 0.00034 0.00036 0.00000 0.00194 0.00155 0.00168 0.00134 0.00147 0.00138 0.00084 H36 0.42267 1.50070 0.43722 1.00000 0.05299 0.00000 0.00000 C37 0.22191 1.38927 0.37117 1.00000 0.04403 0.03233 0.02875 0.00761 0.01031 0.01085 0.03988 0.00808 0.00033 0.00032 0.00032 0.00000 0.00182 0.00155 0.00146 0.00124 0.00131 0.00136 0.00071 H37 0.20503 1.45242 0.45048 1.00000 0.04786 0.00000 0.00000 C38 0.11866 1.26677 0.26207 1.00000 0.02860 0.02898 0.03149 0.01082 0.01248 0.01036 0.03156 0.00760 0.00030 0.00029 0.00030 0.00000 0.00138 0.00139 0.00141 0.00117 0.00115 0.00114 0.00059 H38 0.03145 1.24816 0.26848 1.00000 0.03787 0.00000 0.00000 C39 0.13913 1.16845 0.14128 1.00000 0.02471 0.02458 0.02362 0.01266 0.00548 0.00566 0.02548 0.00680 0.00027 0.00026 0.00027 0.00000 0.00126 0.00125 0.00121 0.00105 0.00103 0.00102 0.00052 C40 -0.11999 1.06582 -0.21527 1.00000 0.03766 0.02935 0.03083 0.01666 0.01211 0.01050 0.03248 0.00778 0.00032 0.00029 0.00030 0.00000 0.00153 0.00140 0.00140 0.00120 0.00121 0.00118 0.00059 H40 -0.05644 1.02120 -0.25027 1.00000 0.03898 0.00000 0.00000 C41 -0.20862 1.11435 -0.28946 1.00000 0.05312 0.04899 0.03813 0.03104 0.00928 0.01092 0.04567 0.00933 0.00038 0.00037 0.00036 0.00000 0.00202 0.00191 0.00173 0.00160 0.00155 0.00159 0.00079 H41 -0.20309 1.10431 -0.37350 1.00000 0.05480 0.00000 0.00000 C42 -0.30397 1.17663 -0.24176 1.00000 0.03438 0.06468 0.07414 0.05539 0.01066 0.01763 0.05172 0.01058 0.00035 0.00041 0.00044 0.00000 0.00170 0.00232 0.00254 0.00215 0.00168 0.00162 0.00093 H42 -0.36781 1.20342 -0.29618 1.00000 0.06207 0.00000 0.00000 C43 -0.30618 1.20000 -0.11378 1.00000 0.04308 0.06439 0.08783 0.05519 0.03454 0.03243 0.05434 0.01168 0.00038 0.00042 0.00047 0.00000 0.00193 0.00233 0.00292 0.00229 0.00198 0.00179 0.00096 H43 -0.36867 1.24673 -0.07881 1.00000 0.06520 0.00000 0.00000 C44 -0.21585 1.15450 -0.03560 1.00000 0.03828 0.04223 0.04581 0.02730 0.02137 0.02035 0.03811 0.00907 0.00033 0.00033 0.00036 0.00000 0.00162 0.00170 0.00173 0.00148 0.00139 0.00137 0.00067 H44 -0.21646 1.17205 0.05250 1.00000 0.04574 0.00000 0.00000 C45 -0.12532 1.08334 -0.08855 1.00000 0.02140 0.02483 0.02697 0.01473 0.00489 0.00532 0.02522 0.00677 0.00026 0.00027 0.00027 0.00000 0.00117 0.00124 0.00126 0.00107 0.00101 0.00098 0.00051 C46 -0.24118 0.94403 0.06872 1.00000 0.02651 0.02773 0.02657 0.01043 0.01188 0.00616 0.02836 0.00717 0.00028 0.00027 0.00029 0.00000 0.00130 0.00132 0.00128 0.00110 0.00108 0.00106 0.00054 H46 -0.30101 0.93843 -0.01458 1.00000 0.03403 0.00000 0.00000 C47 -0.29834 0.91617 0.15195 1.00000 0.03415 0.03935 0.04312 0.01648 0.02478 0.00636 0.03890 0.00858 0.00034 0.00032 0.00034 0.00000 0.00153 0.00165 0.00172 0.00141 0.00138 0.00127 0.00068 H47 -0.39666 0.89220 0.12473 1.00000 0.04668 0.00000 0.00000 C48 -0.21103 0.92372 0.27389 1.00000 0.05971 0.05287 0.04893 0.03032 0.03861 0.01465 0.04760 0.01014 0.00040 0.00037 0.00038 0.00000 0.00214 0.00203 0.00191 0.00170 0.00174 0.00166 0.00081 H48 -0.25011 0.90435 0.32923 1.00000 0.05712 0.00000 0.00000 C49 -0.06725 0.95941 0.31491 1.00000 0.05261 0.06805 0.03683 0.03497 0.02078 0.01820 0.04814 0.01027 0.00039 0.00041 0.00036 0.00000 0.00206 0.00230 0.00170 0.00172 0.00157 0.00176 0.00082 H49 -0.00815 0.96511 0.39856 1.00000 0.05777 0.00000 0.00000 C50 -0.00885 0.98719 0.23258 1.00000 0.03503 0.04806 0.03361 0.02661 0.01600 0.01491 0.03559 0.00878 0.00034 0.00034 0.00032 0.00000 0.00157 0.00180 0.00152 0.00142 0.00131 0.00138 0.00065 H50 0.08958 1.01084 0.26056 1.00000 0.04270 0.00000 0.00000 C51 -0.09557 0.98010 0.10911 1.00000 0.02885 0.02725 0.02376 0.01280 0.01486 0.00885 0.02556 0.00712 0.00028 0.00027 0.00027 0.00000 0.00129 0.00127 0.00121 0.00105 0.00104 0.00103 0.00051 Final Structure Factor Calculation for clav002 in P1 Total number of l.s. parameters = 559 Maximum vector length = 511 Memory required = 7107 / 27090 wR2 = 0.0664 before cycle 11 for 9688 data and 2 / 559 parameters GooF = S = 1.018; Restrained GooF = 1.018 for 3 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0381 * P )^2 + 0.14 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0283 for 9467 Fo > 4sig(Fo) and 0.0295 for all 9688 data wR2 = 0.0664, GooF = S = 1.018, Restrained GooF = 1.018 for all data Flack x parameter = -0.0179 with esd 0.0138 Expected values are 0 (within 3 esd's) for correct and +1 for inverted absolute structure. Note that this rough estimate ignores correlation with other parameters; if the above value differs significantly from zero, it is ESSENTIAL to test the inverted structure or refine x as a full-matrix parameter using TWIN and BASF Occupancy sum of asymmetric unit = 62.00 for non-hydrogen and 38.00 for hydrogen atoms Principal mean square atomic displacements U 0.0247 0.0178 0.0156 Ru1 0.0274 0.0217 0.0188 P1 0.0251 0.0197 0.0178 P2 0.0333 0.0254 0.0180 S1 0.0517 0.0272 0.0194 S2 0.0417 0.0279 0.0197 O1 0.0303 0.0280 0.0202 O2 0.0654 0.0436 0.0192 O3 0.0472 0.0233 0.0198 O4 0.1133 0.0401 0.0215 O5 0.0914 0.0428 0.0275 O6 0.0300 0.0242 0.0231 C1 0.0501 0.0340 0.0241 C2 0.0512 0.0270 0.0197 C3 0.0584 0.0478 0.0316 C4 0.0734 0.0567 0.0434 C5 0.0955 0.0554 0.0268 C6 0.0840 0.0496 0.0255 C7 0.0645 0.0393 0.0252 C8 0.0507 0.0273 0.0240 C9 0.0646 0.0427 0.0254 C10 0.0946 0.0531 0.0287 C11 0.1040 0.0521 0.0351 C12 0.0911 0.0491 0.0344 C13 0.0588 0.0443 0.0239 C14 0.0514 0.0364 0.0181 C15 0.0357 0.0223 0.0189 C16 0.0455 0.0347 0.0204 C17 0.0656 0.0418 0.0209 C18 0.0709 0.0445 0.0240 C19 0.0512 0.0309 0.0299 C20 0.0324 0.0252 0.0230 C21 0.0480 0.0311 0.0185 C22 0.0731 0.0371 0.0240 C23 0.1077 0.0430 0.0247 C24 0.1185 0.0462 0.0168 C25 0.0720 0.0381 0.0257 C26 0.0464 0.0216 0.0186 C27 0.0814 0.0407 0.0292 C28 0.1382 0.0448 0.0309 C29 0.1705 0.0545 0.0238 C30 0.1407 0.0566 0.0240 C31 0.0866 0.0398 0.0261 C32 0.0628 0.0272 0.0212 C33 0.0328 0.0269 0.0224 C34 0.0496 0.0421 0.0244 C35 0.0600 0.0522 0.0203 C36 0.0535 0.0416 0.0246 C37 0.0414 0.0296 0.0237 C38 0.0309 0.0246 0.0209 C39 0.0391 0.0310 0.0274 C40 0.0652 0.0478 0.0240 C41 0.0908 0.0438 0.0206 C42 0.0903 0.0465 0.0262 C43 0.0491 0.0378 0.0275 C44 0.0327 0.0235 0.0195 C45 0.0355 0.0258 0.0238 C46 0.0580 0.0376 0.0211 C47 0.0700 0.0531 0.0197 C48 0.0681 0.0520 0.0243 C49 0.0483 0.0330 0.0255 C50 0.0306 0.0279 0.0182 C51 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.051 0.070 0.085 0.099 0.114 0.132 0.153 0.183 0.238 1.000 Number in group 1016. 972. 919. 976. 973. 958. 982. 959. 968. 965. GooF 1.063 1.022 0.991 1.044 1.032 1.015 1.025 0.960 0.985 1.032 K 0.992 1.017 1.015 1.013 1.013 1.010 1.006 0.993 0.994 1.019 Resolution(A) 0.77 0.80 0.83 0.87 0.92 0.98 1.05 1.16 1.33 1.67 inf Number in group 1008. 930. 995. 946. 965. 995. 949. 960. 976. 964. GooF 1.093 1.049 1.028 0.977 0.918 0.931 0.904 0.863 0.886 1.410 K 1.036 1.028 1.024 1.009 1.005 0.989 0.991 0.986 0.989 1.032 R1 0.061 0.051 0.046 0.038 0.031 0.026 0.022 0.019 0.016 0.023 Recommended weighting scheme: WGHT 0.0363 0.1526 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -3 -3 14 26.05 71.39 4.70 0.060 0.78 1 -1 2 3278.60 2725.93 4.56 0.372 4.22 -3 0 4 65.11 34.41 4.33 0.042 2.38 0 -3 -1 112.29 143.16 4.00 0.085 2.62 5 -3 1 32.67 16.49 3.95 0.029 1.81 -2 2 -2 60.86 45.94 3.94 0.048 3.19 3 4 -1 669.76 561.23 3.91 0.169 1.86 1 -8 13 2.82 26.23 3.87 0.036 0.82 -3 -4 1 658.59 557.16 3.85 0.168 1.86 0 -1 -2 1151.64 985.48 3.82 0.223 3.53 -6 4 -2 714.24 858.63 3.74 0.209 1.43 -2 4 2 114.41 153.31 3.71 0.088 1.91 -2 -3 6 1139.48 980.08 3.64 0.223 1.91 -10 5 8 63.83 111.11 3.63 0.075 0.80 0 0 -3 33.84 23.18 3.60 0.034 3.12 4 -1 -3 1089.59 928.02 3.58 0.217 2.26 -2 -4 1 22.01 12.67 3.51 0.025 2.14 3 -7 -7 290.69 216.25 3.43 0.105 0.83 -2 -2 4 1153.79 1002.84 3.41 0.225 2.76 2 -4 -2 131.90 162.17 3.32 0.091 1.91 8 9 -3 295.03 214.90 3.31 0.104 0.78 1 14 -5 49.93 92.83 3.30 0.069 0.77 -3 3 0 247.57 291.47 3.26 0.122 2.64 4 -1 -2 1633.63 1421.49 3.21 0.268 2.48 -5 11 3 15.63 44.33 3.21 0.047 0.78 -2 -1 5 739.71 853.11 3.21 0.208 2.20 5 -3 -9 234.24 176.47 3.20 0.095 0.94 -7 -3 -5 265.72 201.36 3.18 0.101 0.80 -1 -3 10 138.29 189.47 3.18 0.098 1.10 12 -1 -2 249.87 181.41 3.17 0.096 0.85 -4 3 4 188.87 225.30 3.16 0.107 1.62 1 -5 1 14.98 2.44 3.15 0.011 2.15 1 4 0 467.11 539.85 3.15 0.165 2.17 6 9 -14 558.15 444.85 3.13 0.150 0.78 3 -1 0 2033.99 1772.78 3.11 0.300 3.29 1 -5 2 39.15 52.48 3.07 0.052 2.23 9 8 -7 63.34 92.16 3.07 0.068 0.84 2 2 -3 1164.02 1027.75 3.05 0.228 3.28 0 -2 -1 7626.54 6775.57 3.05 0.586 3.56 2 1 -3 1336.60 1182.66 3.01 0.245 3.48 -3 13 -10 136.12 86.87 3.01 0.066 0.79 -2 -3 5 1155.92 1020.55 3.00 0.227 2.22 7 7 -7 443.74 533.97 3.00 0.164 1.03 10 -6 -7 109.63 155.60 3.00 0.089 0.80 12 1 -4 525.80 425.14 2.98 0.147 0.85 5 12 -7 7.38 29.88 2.98 0.039 0.82 -4 0 2 109.72 133.68 2.98 0.082 2.56 -10 -2 5 20.41 42.06 2.96 0.046 1.00 4 -3 -10 210.58 158.42 2.95 0.090 0.86 -10 8 1 179.10 237.99 2.95 0.110 0.87 Bond lengths and angles Ru1 - Distance Angles C1 1.8553 (0.0026) O4 2.1047 (0.0020) 98.94 (0.10) O1 2.2375 (0.0021) 100.18 (0.10) 85.95 (0.08) P2 2.2582 (0.0007) 86.59 (0.09) 85.67 (0.06) 169.96 (0.06) O2 2.2642 (0.0018) 163.91 (0.09) 82.26 (0.07) 63.82 (0.07) 109.50 (0.05) P1 2.3177 (0.0007) 92.25 (0.08) 167.82 (0.05) 87.37 (0.06) 99.86 (0.03) 85.66 (0.05) S1 2.7692 (0.0007) 131.51 (0.09) 88.75 (0.05) 32.29 (0.05) 141.88 (0.02) 32.43 (0.05) 80.19 (0.02) Ru1 - C1 O4 O1 P2 O2 P1 P1 - Distance Angles C33 1.8142 (0.0028) C27 1.8221 (0.0027) 109.29 (0.14) C21 1.8367 (0.0030) 104.67 (0.15) 98.13 (0.13) Ru1 2.3177 (0.0007) 114.67 (0.10) 116.28 (0.09) 112.01 (0.10) P1 - C33 C27 C21 P2 - Distance Angles C45 1.8328 (0.0025) C51 1.8379 (0.0026) 106.96 (0.12) C39 1.8484 (0.0026) 101.86 (0.12) 102.29 (0.12) Ru1 2.2582 (0.0007) 113.54 (0.09) 117.99 (0.09) 112.44 (0.09) P2 - C45 C51 C39 S1 - Distance Angles O3 1.4276 (0.0021) O1 1.4829 (0.0022) 115.70 (0.14) O2 1.4870 (0.0020) 114.93 (0.13) 106.49 (0.11) C16 1.7715 (0.0028) 108.29 (0.13) 104.35 (0.12) 106.18 (0.11) Ru1 2.7692 (0.0007) 147.96 (0.10) 53.71 (0.09) 54.75 (0.07) 103.75 (0.09) S1 - O3 O1 O2 C16 S2 - Distance Angles O5 1.4308 (0.0024) O6 1.4385 (0.0025) 115.83 (0.17) O4 1.4912 (0.0020) 109.68 (0.14) 112.51 (0.14) C34 1.7790 (0.0032) 105.44 (0.15) 105.76 (0.15) 106.93 (0.13) S2 - O5 O6 O4 O1 - Distance Angles S1 1.4829 (0.0022) Ru1 2.2375 (0.0021) 94.01 (0.10) O1 - S1 O2 - Distance Angles S1 1.4870 (0.0020) Ru1 2.2642 (0.0018) 92.82 (0.09) O2 - S1 O3 - Distance Angles S1 1.4276 (0.0021) O3 - O4 - Distance Angles S2 1.4912 (0.0020) Ru1 2.1047 (0.0020) 126.57 (0.12) O4 - S2 O5 - Distance Angles S2 1.4308 (0.0024) O5 - O6 - Distance Angles S2 1.4385 (0.0025) O6 - C1 - Distance Angles C2 1.2521 (0.0038) Ru1 1.8553 (0.0026) 175.29 (0.26) C1 - C2 C2 - Distance Angles C1 1.2521 (0.0038) C3 1.3520 (0.0038) 176.61 (0.33) C2 - C1 C3 - Distance Angles C2 1.3520 (0.0038) C9 1.4765 (0.0041) 121.26 (0.28) C15 1.4887 (0.0043) 117.61 (0.27) 121.12 (0.24) C3 - C2 C9 C4 - Distance Angles C5 1.3811 (0.0051) C9 1.3911 (0.0047) 120.90 (0.32) C4 - C5 C5 - Distance Angles C6 1.3837 (0.0057) C4 1.3811 (0.0051) 119.38 (0.39) C5 - C6 C6 - Distance Angles C7 1.3670 (0.0059) C5 1.3837 (0.0057) 120.88 (0.34) C6 - C7 C7 - Distance Angles C6 1.3670 (0.0059) C8 1.3845 (0.0048) 119.77 (0.32) C7 - C6 C8 - Distance Angles C7 1.3845 (0.0048) C9 1.3949 (0.0040) 120.64 (0.34) C8 - C7 C9 - Distance Angles C4 1.3911 (0.0047) C8 1.3949 (0.0040) 118.43 (0.30) C3 1.4765 (0.0041) 120.01 (0.26) 121.49 (0.29) C9 - C4 C8 C10 - Distance Angles C11 1.3877 (0.0051) C15 1.3985 (0.0043) 119.69 (0.36) C10 - C11 C11 - Distance Angles C12 1.3756 (0.0061) C10 1.3877 (0.0051) 120.38 (0.37) C11 - C12 C12 - Distance Angles C11 1.3756 (0.0061) C13 1.3831 (0.0060) 120.19 (0.37) C12 - C11 C13 - Distance Angles C14 1.3749 (0.0051) C12 1.3831 (0.0060) 120.31 (0.38) C13 - C14 C14 - Distance Angles C13 1.3749 (0.0051) C15 1.3987 (0.0045) 120.18 (0.33) C14 - C13 C15 - Distance Angles C10 1.3985 (0.0043) C14 1.3987 (0.0045) 119.22 (0.31) C3 1.4887 (0.0043) 120.75 (0.29) 119.88 (0.27) C15 - C10 C14 C16 - Distance Angles C21 1.3949 (0.0041) C17 1.4002 (0.0037) 121.38 (0.26) S1 1.7715 (0.0028) 119.72 (0.20) 118.90 (0.22) C16 - C21 C17 C17 - Distance Angles C18 1.3664 (0.0046) C16 1.4002 (0.0037) 119.32 (0.28) C17 - C18 C18 - Distance Angles C17 1.3664 (0.0046) C19 1.3822 (0.0050) 120.68 (0.29) C18 - C17 C19 - Distance Angles C20 1.3826 (0.0045) C18 1.3822 (0.0050) 120.21 (0.31) C19 - C20 C20 - Distance Angles C19 1.3826 (0.0045) C21 1.4039 (0.0042) 120.74 (0.31) C20 - C19 C21 - Distance Angles C16 1.3949 (0.0041) C20 1.4039 (0.0042) 117.61 (0.27) P1 1.8367 (0.0030) 123.41 (0.22) 118.60 (0.24) C21 - C16 C20 C22 - Distance Angles C23 1.3901 (0.0041) C27 1.3971 (0.0041) 120.11 (0.29) C22 - C23 C23 - Distance Angles C24 1.3551 (0.0054) C22 1.3901 (0.0041) 120.56 (0.35) C23 - C24 C24 - Distance Angles C23 1.3551 (0.0054) C25 1.3857 (0.0061) 120.24 (0.34) C24 - C23 C25 - Distance Angles C24 1.3857 (0.0061) C26 1.3889 (0.0053) 120.30 (0.33) C25 - C24 C26 - Distance Angles C25 1.3889 (0.0053) C27 1.3952 (0.0040) 119.74 (0.35) C26 - C25 C27 - Distance Angles C26 1.3952 (0.0040) C22 1.3971 (0.0041) 118.89 (0.27) P1 1.8221 (0.0027) 125.37 (0.25) 115.70 (0.20) C27 - C26 C22 C28 - Distance Angles C33 1.3689 (0.0049) C29 1.4150 (0.0052) 118.85 (0.40) C28 - C33 C29 - Distance Angles C30 1.3875 (0.0074) C28 1.4150 (0.0052) 119.74 (0.43) C29 - C30 C30 - Distance Angles C31 1.3466 (0.0076) C29 1.3875 (0.0074) 120.57 (0.38) C30 - C31 C31 - Distance Angles C30 1.3466 (0.0076) C32 1.3804 (0.0051) 121.01 (0.46) C31 - C30 C32 - Distance Angles C31 1.3804 (0.0051) C33 1.4043 (0.0048) 119.37 (0.42) C32 - C31 C33 - Distance Angles C28 1.3689 (0.0049) C32 1.4043 (0.0048) 120.45 (0.31) P1 1.8142 (0.0028) 119.71 (0.26) 119.04 (0.26) C33 - C28 C32 C34 - Distance Angles C39 1.4050 (0.0041) C35 1.4064 (0.0042) 119.39 (0.28) S2 1.7790 (0.0032) 127.51 (0.22) 113.09 (0.24) C34 - C39 C35 C35 - Distance Angles C36 1.3714 (0.0048) C34 1.4064 (0.0042) 121.69 (0.30) C35 - C36 C36 - Distance Angles C35 1.3714 (0.0048) C37 1.3878 (0.0048) 119.69 (0.29) C36 - C35 C37 - Distance Angles C38 1.3796 (0.0040) C36 1.3878 (0.0048) 119.38 (0.29) C37 - C38 C38 - Distance Angles C37 1.3796 (0.0040) C39 1.4103 (0.0037) 122.43 (0.27) C38 - C37 C39 - Distance Angles C34 1.4050 (0.0041) C38 1.4103 (0.0037) 117.38 (0.24) P2 1.8484 (0.0026) 125.54 (0.21) 117.00 (0.20) C39 - C34 C38 C40 - Distance Angles C41 1.3876 (0.0042) C45 1.3962 (0.0038) 119.91 (0.29) C40 - C41 C41 - Distance Angles C42 1.3681 (0.0053) C40 1.3876 (0.0042) 120.80 (0.32) C41 - C42 C42 - Distance Angles C41 1.3681 (0.0053) C43 1.3776 (0.0056) 119.83 (0.30) C42 - C41 C43 - Distance Angles C42 1.3776 (0.0056) C44 1.3992 (0.0045) 120.31 (0.33) C43 - C42 C44 - Distance Angles C45 1.3885 (0.0040) C43 1.3992 (0.0044) 119.80 (0.31) C44 - C45 C45 - Distance Angles C44 1.3885 (0.0040) C40 1.3962 (0.0038) 119.15 (0.25) P2 1.8328 (0.0025) 122.27 (0.22) 118.57 (0.21) C45 - C44 C40 C46 - Distance Angles C51 1.3922 (0.0037) C47 1.3963 (0.0040) 120.01 (0.27) C46 - C51 C47 - Distance Angles C48 1.3784 (0.0050) C46 1.3963 (0.0040) 120.20 (0.29) C47 - C48 C48 - Distance Angles C49 1.3731 (0.0050) C47 1.3784 (0.0050) 120.32 (0.29) C48 - C49 C49 - Distance Angles C48 1.3731 (0.0050) C50 1.3943 (0.0044) 120.05 (0.30) C49 - C48 C50 - Distance Angles C51 1.3928 (0.0039) C49 1.3943 (0.0044) 120.36 (0.30) C50 - C51 C51 - Distance Angles C46 1.3922 (0.0037) C50 1.3928 (0.0039) 119.07 (0.25) P2 1.8379 (0.0026) 123.01 (0.20) 117.87 (0.21) C51 - C46 C50 Selected torsion angles -6.20 ( 0.15) C1 - Ru1 - P1 - C33 150.64 ( 0.32) O4 - Ru1 - P1 - C33 93.89 ( 0.14) O1 - Ru1 - P1 - C33 -93.13 ( 0.13) P2 - Ru1 - P1 - C33 157.82 ( 0.14) O2 - Ru1 - P1 - C33 125.58 ( 0.13) S1 - Ru1 - P1 - C33 123.01 ( 0.13) C1 - Ru1 - P1 - C27 -80.14 ( 0.33) O4 - Ru1 - P1 - C27 -136.90 ( 0.11) O1 - Ru1 - P1 - C27 36.09 ( 0.10) P2 - Ru1 - P1 - C27 -72.97 ( 0.11) O2 - Ru1 - P1 - C27 -105.20 ( 0.10) S1 - Ru1 - P1 - C27 -125.29 ( 0.14) C1 - Ru1 - P1 - C21 31.55 ( 0.34) O4 - Ru1 - P1 - C21 -25.20 ( 0.12) O1 - Ru1 - P1 - C21 147.78 ( 0.11) P2 - Ru1 - P1 - C21 38.72 ( 0.11) O2 - Ru1 - P1 - C21 6.49 ( 0.11) S1 - Ru1 - P1 - C21 174.86 ( 0.12) C1 - Ru1 - P2 - C45 75.61 ( 0.11) O4 - Ru1 - P2 - C45 42.16 ( 0.37) O1 - Ru1 - P2 - C45 -4.59 ( 0.11) O2 - Ru1 - P2 - C45 -93.45 ( 0.09) P1 - Ru1 - P2 - C45 -6.80 ( 0.11) S1 - Ru1 - P2 - C45 -58.85 ( 0.13) C1 - Ru1 - P2 - C51 -158.09 ( 0.11) O4 - Ru1 - P2 - C51 168.45 ( 0.34) O1 - Ru1 - P2 - C51 121.71 ( 0.11) O2 - Ru1 - P2 - C51 32.85 ( 0.10) P1 - Ru1 - P2 - C51 119.49 ( 0.10) S1 - Ru1 - P2 - C51 59.87 ( 0.12) C1 - Ru1 - P2 - C39 -39.38 ( 0.11) O4 - Ru1 - P2 - C39 -72.83 ( 0.36) O1 - Ru1 - P2 - C39 -119.58 ( 0.10) O2 - Ru1 - P2 - C39 151.56 ( 0.09) P1 - Ru1 - P2 - C39 -121.80 ( 0.09) S1 - Ru1 - P2 - C39 -97.30 ( 0.23) C1 - Ru1 - S1 - O3 3.55 ( 0.21) O4 - Ru1 - S1 - O3 -80.84 ( 0.23) O1 - Ru1 - S1 - O3 84.91 ( 0.21) P2 - Ru1 - S1 - O3 81.02 ( 0.22) O2 - Ru1 - S1 - O3 178.42 ( 0.21) P1 - Ru1 - S1 - O3 -16.47 ( 0.15) C1 - Ru1 - S1 - O1 84.39 ( 0.12) O4 - Ru1 - S1 - O1 165.75 ( 0.11) P2 - Ru1 - S1 - O1 161.85 ( 0.14) O2 - Ru1 - S1 - O1 -100.74 ( 0.11) P1 - Ru1 - S1 - O1 -178.32 ( 0.15) C1 - Ru1 - S1 - O2 -77.47 ( 0.11) O4 - Ru1 - S1 - O2 -161.85 ( 0.14) O1 - Ru1 - S1 - O2 3.89 ( 0.10) P2 - Ru1 - S1 - O2 97.40 ( 0.09) P1 - Ru1 - S1 - O2 81.40 ( 0.14) C1 - Ru1 - S1 - C16 -177.74 ( 0.11) O4 - Ru1 - S1 - C16 97.87 ( 0.14) O1 - Ru1 - S1 - C16 -96.38 ( 0.09) P2 - Ru1 - S1 - C16 -100.27 ( 0.13) O2 - Ru1 - S1 - C16 -2.87 ( 0.09) P1 - Ru1 - S1 - C16 144.46 ( 0.12) O3 - S1 - O1 - Ru1 15.38 ( 0.12) O2 - S1 - O1 - Ru1 -96.69 ( 0.11) C16 - S1 - O1 - Ru1 167.54 ( 0.12) C1 - Ru1 - O1 - S1 -94.08 ( 0.11) O4 - Ru1 - O1 - S1 -60.64 ( 0.39) P2 - Ru1 - O1 - S1 -10.73 ( 0.08) O2 - Ru1 - O1 - S1 75.73 ( 0.09) P1 - Ru1 - O1 - S1 -144.70 ( 0.12) O3 - S1 - O2 - Ru1 -15.18 ( 0.12) O1 - S1 - O2 - Ru1 95.62 ( 0.11) C16 - S1 - O2 - Ru1 4.54 ( 0.40) C1 - Ru1 - O2 - S1 99.96 ( 0.10) O4 - Ru1 - O2 - S1 10.68 ( 0.08) O1 - Ru1 - O2 - S1 -177.45 ( 0.07) P2 - Ru1 - O2 - S1 -78.51 ( 0.08) P1 - Ru1 - O2 - S1 -175.62 ( 0.16) O5 - S2 - O4 - Ru1 53.92 ( 0.20) O6 - S2 - O4 - Ru1 -61.77 ( 0.19) C34 - S2 - O4 - Ru1 -14.94 ( 0.18) C1 - Ru1 - O4 - S2 -114.62 ( 0.16) O1 - Ru1 - O4 - S2 70.91 ( 0.15) P2 - Ru1 - O4 - S2 -178.72 ( 0.17) O2 - Ru1 - O4 - S2 -171.50 ( 0.17) P1 - Ru1 - O4 - S2 -146.83 ( 0.15) S1 - Ru1 - O4 - S2 -85.84 ( 3.08) O4 - Ru1 - C1 - C2 1.62 ( 3.10) O1 - Ru1 - C1 - C2 -170.90 ( 3.09) P2 - Ru1 - C1 - C2 7.22 ( 3.33) O2 - Ru1 - C1 - C2 89.34 ( 3.08) P1 - Ru1 - C1 - C2 10.47 ( 3.14) S1 - Ru1 - C1 - C2 -178.57 (99.99) Ru1 - C1 - C2 - C3 169.86 ( 5.51) C1 - C2 - C3 - C9 -10.71 ( 5.78) C1 - C2 - C3 - C15 0.27 ( 0.58) C9 - C4 - C5 - C6 -0.26 ( 0.61) C4 - C5 - C6 - C7 0.43 ( 0.59) C5 - C6 - C7 - C8 -0.60 ( 0.53) C6 - C7 - C8 - C9 -0.44 ( 0.50) C5 - C4 - C9 - C8 176.68 ( 0.31) C5 - C4 - C9 - C3 0.60 ( 0.47) C7 - C8 - C9 - C4 -176.48 ( 0.29) C7 - C8 - C9 - C3 -10.82 ( 0.44) C2 - C3 - C9 - C4 169.78 ( 0.28) C15 - C3 - C9 - C4 166.21 ( 0.29) C2 - C3 - C9 - C8 -13.19 ( 0.43) C15 - C3 - C9 - C8 0.18 ( 0.53) C15 - C10 - C11 - C12 -0.61 ( 0.58) C10 - C11 - C12 - C13 1.47 ( 0.57) C11 - C12 - C13 - C14 -1.89 ( 0.51) C12 - C13 - C14 - C15 -0.60 ( 0.45) C11 - C10 - C15 - C14 -176.14 ( 0.30) C11 - C10 - C15 - C3 1.46 ( 0.45) C13 - C14 - C15 - C10 177.04 ( 0.29) C13 - C14 - C15 - C3 125.11 ( 0.32) C2 - C3 - C15 - C10 -55.46 ( 0.40) C9 - C3 - C15 - C10 -50.40 ( 0.40) C2 - C3 - C15 - C14 129.03 ( 0.29) C9 - C3 - C15 - C14 176.51 ( 0.22) O3 - S1 - C16 - C21 52.73 ( 0.25) O1 - S1 - C16 - C21 -59.56 ( 0.24) O2 - S1 - C16 - C21 -2.77 ( 0.23) Ru1 - S1 - C16 - C21 -3.33 ( 0.25) O3 - S1 - C16 - C17 -127.11 ( 0.22) O1 - S1 - C16 - C17 120.60 ( 0.21) O2 - S1 - C16 - C17 177.39 ( 0.19) Ru1 - S1 - C16 - C17 -1.34 ( 0.42) C21 - C16 - C17 - C18 178.50 ( 0.23) S1 - C16 - C17 - C18 -0.86 ( 0.48) C16 - C17 - C18 - C19 2.13 ( 0.53) C17 - C18 - C19 - C20 -1.23 ( 0.52) C18 - C19 - C20 - C21 2.18 ( 0.42) C17 - C16 - C21 - C20 -177.66 ( 0.22) S1 - C16 - C21 - C20 -170.72 ( 0.22) C17 - C16 - C21 - P1 9.44 ( 0.34) S1 - C16 - C21 - P1 -0.89 ( 0.46) C19 - C20 - C21 - C16 172.35 ( 0.26) C19 - C20 - C21 - P1 -136.56 ( 0.25) C33 - P1 - C21 - C16 110.96 ( 0.25) C27 - P1 - C21 - C16 -11.73 ( 0.28) Ru1 - P1 - C21 - C16 50.62 ( 0.28) C33 - P1 - C21 - C20 -61.86 ( 0.27) C27 - P1 - C21 - C20 175.44 ( 0.21) Ru1 - P1 - C21 - C20 -0.66 ( 0.47) C27 - C22 - C23 - C24 -2.86 ( 0.54) C22 - C23 - C24 - C25 3.27 ( 0.56) C23 - C24 - C25 - C26 -0.14 ( 0.53) C24 - C25 - C26 - C27 -3.31 ( 0.45) C25 - C26 - C27 - C22 179.00 ( 0.25) C25 - C26 - C27 - P1 3.73 ( 0.41) C23 - C22 - C27 - C26 -178.36 ( 0.22) C23 - C22 - C27 - P1 -15.42 ( 0.30) C33 - P1 - C27 - C26 93.30 ( 0.27) C21 - P1 - C27 - C26 -147.18 ( 0.23) Ru1 - P1 - C27 - C26 166.83 ( 0.20) C33 - P1 - C27 - C22 -84.45 ( 0.22) C21 - P1 - C27 - C22 35.07 ( 0.23) Ru1 - P1 - C27 - C22 -0.65 ( 0.55) C33 - C28 - C29 - C30 0.85 ( 0.65) C28 - C29 - C30 - C31 -0.37 ( 0.69) C29 - C30 - C31 - C32 -0.31 ( 0.61) C30 - C31 - C32 - C33 -0.02 ( 0.49) C29 - C28 - C33 - C32 169.62 ( 0.26) C29 - C28 - C33 - P1 0.50 ( 0.51) C31 - C32 - C33 - C28 -169.21 ( 0.29) C31 - C32 - C33 - P1 143.69 ( 0.25) C27 - P1 - C33 - C28 39.43 ( 0.29) C21 - P1 - C33 - C28 -83.70 ( 0.26) Ru1 - P1 - C33 - C28 -46.52 ( 0.28) C27 - P1 - C33 - C32 -150.78 ( 0.26) C21 - P1 - C33 - C32 86.09 ( 0.26) Ru1 - P1 - C33 - C32 133.28 ( 0.28) O5 - S2 - C34 - C39 -103.52 ( 0.28) O6 - S2 - C34 - C39 16.59 ( 0.31) O4 - S2 - C34 - C39 -47.65 ( 0.28) O5 - S2 - C34 - C35 75.55 ( 0.27) O6 - S2 - C34 - C35 -164.34 ( 0.23) O4 - S2 - C34 - C35 0.05 ( 0.49) C39 - C34 - C35 - C36 -179.10 ( 0.28) S2 - C34 - C35 - C36 -1.35 ( 0.54) C34 - C35 - C36 - C37 1.15 ( 0.52) C35 - C36 - C37 - C38 0.32 ( 0.47) C36 - C37 - C38 - C39 1.36 ( 0.41) C35 - C34 - C39 - C38 -179.62 ( 0.23) S2 - C34 - C39 - C38 178.03 ( 0.23) C35 - C34 - C39 - P2 -2.95 ( 0.40) S2 - C34 - C39 - P2 -1.57 ( 0.42) C37 - C38 - C39 - C34 -178.53 ( 0.24) C37 - C38 - C39 - P2 -99.84 ( 0.25) C45 - P2 - C39 - C34 149.61 ( 0.24) C51 - P2 - C39 - C34 22.05 ( 0.27) Ru1 - P2 - C39 - C34 76.84 ( 0.23) C45 - P2 - C39 - C38 -33.70 ( 0.23) C51 - P2 - C39 - C38 -161.27 ( 0.18) Ru1 - P2 - C39 - C38 -1.50 ( 0.50) C45 - C40 - C41 - C42 4.28 ( 0.56) C40 - C41 - C42 - C43 -2.97 ( 0.58) C41 - C42 - C43 - C44 -1.11 ( 0.54) C42 - C43 - C44 - C45 3.84 ( 0.46) C43 - C44 - C45 - C40 -176.41 ( 0.25) C43 - C44 - C45 - P2 -2.57 ( 0.43) C41 - C40 - C45 - C44 177.67 ( 0.24) C41 - C40 - C45 - P2 25.25 ( 0.27) C51 - P2 - C45 - C44 -81.70 ( 0.26) C39 - P2 - C45 - C44 157.16 ( 0.22) Ru1 - P2 - C45 - C44 -155.01 ( 0.21) C51 - P2 - C45 - C40 98.04 ( 0.23) C39 - P2 - C45 - C40 -23.09 ( 0.24) Ru1 - P2 - C45 - C40 -0.26 ( 0.44) C51 - C46 - C47 - C48 0.36 ( 0.52) C46 - C47 - C48 - C49 -0.49 ( 0.56) C47 - C48 - C49 - C50 0.52 ( 0.54) C48 - C49 - C50 - C51 0.29 ( 0.40) C47 - C46 - C51 - C50 177.54 ( 0.22) C47 - C46 - C51 - P2 -0.42 ( 0.45) C49 - C50 - C51 - C46 -177.82 ( 0.26) C49 - C50 - C51 - P2 31.06 ( 0.26) C45 - P2 - C51 - C46 137.70 ( 0.22) C39 - P2 - C51 - C46 -98.37 ( 0.22) Ru1 - P2 - C51 - C46 -151.66 ( 0.22) C45 - P2 - C51 - C50 -45.02 ( 0.25) C39 - P2 - C51 - C50 78.92 ( 0.23) Ru1 - P2 - C51 - C50 FMAP and GRID set by program FMAP 2 3 64 GRID -1.639 -2 -2 1.639 2 2 R1 = 0.0239 for 4968 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.44 at 0.9766 0.8586 0.8342 [ 0.88 A from RU1 ] Deepest hole -0.23 at 0.1630 0.0258 0.1806 [ 1.41 A from H50 ] Mean = 0.00, Rms deviation from mean = 0.05 e/A^3, Highest memory used = 6559 / 48151 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 -0.0234 0.8586 -0.1658 1.00000 0.05 0.44 0.88 RU1 1.85 P2 2.01 O2 2.27 P1 Q2 1 -0.0049 0.7540 -0.2218 1.00000 0.05 0.42 0.90 RU1 1.72 P1 1.82 O2 1.92 O1 Q3 1 0.1063 0.9187 -0.0646 1.00000 0.05 0.39 0.89 RU1 1.63 C1 1.74 O4 1.80 P2 Q4 1 0.1412 0.8193 -0.1174 1.00000 0.05 0.37 0.91 RU1 1.41 C1 1.91 O1 2.07 O4 Q5 1 -0.0561 1.0576 -0.0446 1.00000 0.05 0.33 0.90 C45 0.96 P2 1.92 C40 2.07 C44 Q6 1 0.0639 1.0971 0.0924 1.00000 0.05 0.31 0.87 C39 1.02 P2 1.85 C38 2.10 H38 Q7 1 0.0218 0.8386 -0.0828 1.00000 0.05 0.30 0.86 RU1 1.60 C1 1.85 P2 2.03 P1 Q8 1 0.0630 0.7593 -0.1300 1.00000 0.05 0.30 0.94 RU1 1.48 C1 1.86 P1 2.12 O1 Q9 1 0.0427 0.9146 -0.1449 1.00000 0.05 0.30 0.92 RU1 1.66 O4 1.83 P2 2.12 O2 Q10 1 0.4216 1.0858 0.0105 1.00000 0.05 0.28 0.88 O6 1.00 S2 1.59 O5 2.21 O4 Q11 1 0.0765 0.6238 -0.3929 1.00000 0.05 0.27 0.86 O1 0.96 S1 1.83 O3 1.93 C16 Q12 1 0.0790 0.8314 -0.2104 1.00000 0.05 0.27 0.86 RU1 1.72 O4 1.72 O2 1.73 O1 Q13 1 -0.0582 1.0111 0.0674 1.00000 0.05 0.27 0.86 C51 1.01 P2 1.96 C50 1.98 C46 Q14 1 -0.0016 0.9225 -0.0779 1.00000 0.05 0.27 1.04 P2 1.25 RU1 2.30 C1 2.34 C45 Q15 1 -0.0348 0.5972 0.0476 1.00000 0.05 0.27 0.77 C32 1.01 C31 1.44 C33 1.67 H32 Q16 1 -0.0418 0.7432 -0.1672 1.00000 0.05 0.25 1.10 P1 1.23 RU1 2.25 C1 2.44 C27 Q17 1 0.0793 0.7243 -0.3298 1.00000 0.05 0.25 0.79 O1 0.98 S1 1.62 O2 2.03 RU1 Q18 1 0.2934 1.3871 0.3838 1.00000 0.05 0.24 0.72 C37 0.81 C36 1.41 H37 1.50 H36 Q19 1 -0.2455 0.2920 -0.5004 1.00000 0.05 0.24 0.84 C19 0.90 C20 1.46 H19 1.52 H20 Q20 1 -0.4849 0.7119 -0.2879 1.00000 0.05 0.24 0.83 C24 0.89 C23 1.52 C25 1.60 C22 Shortest distances between peaks (including symmetry equivalents) 1 9 0.77 1 14 0.86 2 16 0.87 4 8 0.93 3 9 0.93 7 14 0.97 9 14 0.99 8 16 1.00 11 17 1.01 7 16 1.01 7 8 1.02 2 8 1.05 1 7 1.06 9 12 1.08 3 7 1.09 3 14 1.09 2 12 1.10 1 2 1.12 4 12 1.15 3 4 1.15 1 16 1.28 1 12 1.31 1 3 1.33 12 17 1.34 2 7 1.34 6 13 1.38 7 9 1.38 3 12 1.41 4 7 1.42 2 4 1.46 5 6 1.51 8 12 1.52 2 9 1.53 3 8 1.53 5 14 1.59 5 13 1.60 1 8 1.62 4 9 1.62 2 17 1.66 14 16 1.71 7 12 1.71 1 4 1.79 2 3 1.80 4 16 1.80 13 14 1.81 2 14 1.83 12 16 1.84 8 9 1.85 6 14 1.87 12 14 1.88 9 16 1.90 8 14 1.90 3 16 1.94 4 14 2.00 4 17 2.00 5 9 2.07 1 5 2.14 3 6 2.18 8 17 2.21 11 12 2.29 2 11 2.30 7 13 2.34 9 17 2.38 3 5 2.39 1 17 2.42 6 9 2.46 16 17 2.49 6 7 2.54 5 7 2.55 1 13 2.58 3 13 2.59 4 11 2.69 1 6 2.70 3 17 2.70 8 11 2.74 9 13 2.74 7 17 2.80 Time profile in seconds ----------------------- 0.01: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.00: Analyse other restraints etc. 0.04: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.02: Set up l.s. refinement 0.00: Generate idealized H-atoms 0.96: Structure factors and derivatives 8.03: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.02: Apply other restraints 1.16: Solve l.s. equations 0.00: Generate HTAB table 0.02: Other dependent quantities, CIF, tables 0.03: Analysis of variance 0.03: Merge reflections for Fourier and .fcf 0.02: Fourier summations 0.01: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + clav002 finished at 11:43:34 Total CPU time: 10.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++