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 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 REM clav002 in P1 REM R1 = 0.0284 for 9471 Fo > 4sig(Fo) and 0.0296 for all 9692 data REM 559 parameters refined using 3 restraints END WGHT 0.0381 0.1386 REM Highest difference peak 0.447, deepest hole -0.230, 1-sigma level 0.055 Q1 1 -0.0226 0.8580 -0.1655 11.00000 0.05 0.45 Q2 1 -0.0045 0.7544 -0.2215 11.00000 0.05 0.42 Q3 1 0.1058 0.9181 -0.0650 11.00000 0.05 0.39 Q4 1 0.1406 0.8199 -0.1174 11.00000 0.05 0.37 Q5 1 -0.0562 1.0576 -0.0448 11.00000 0.05 0.33 Q6 1 0.0636 1.0973 0.0925 11.00000 0.05 0.31 Q7 1 0.0229 0.8388 -0.0832 11.00000 0.05 0.31 Q8 1 0.0628 0.7600 -0.1307 11.00000 0.05 0.30 Q9 1 0.0430 0.9138 -0.1444 11.00000 0.05 0.30 Q10 1 0.4209 1.0861 0.0109 11.00000 0.05 0.29 Q11 1 -0.0357 0.5976 0.0477 11.00000 0.05 0.28 Q12 1 0.0782 0.8313 -0.2099 11.00000 0.05 0.28 Q13 1 -0.0586 1.0105 0.0679 11.00000 0.05 0.27 Q14 1 -0.0020 0.9228 -0.0774 11.00000 0.05 0.27 Q15 1 0.0765 0.6240 -0.3926 11.00000 0.05 0.27 Q16 1 -0.2458 0.2923 -0.5003 11.00000 0.05 0.25 Q17 1 -0.0422 0.7430 -0.1667 11.00000 0.05 0.25 Q18 1 0.0805 0.7237 -0.3303 11.00000 0.05 0.25 Q19 1 0.2926 1.3865 0.3843 11.00000 0.05 0.25 Q20 1 -0.4856 0.7118 -0.2879 11.00000 0.05 0.24