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 0.038100 0.138600 FVAR 0.21462 RU1 6 0.055493 0.835195 -0.143305 11.00000 0.01675 0.02415 = 0.01726 0.01160 0.00583 0.00501 P1 4 -0.119251 0.644530 -0.207103 11.00000 0.02388 0.02355 = 0.02026 0.01186 0.00859 0.00410 P2 4 -0.011403 1.011777 0.002604 11.00000 0.01833 0.02482 = 0.01954 0.01191 0.00705 0.00641 S1 5 0.009628 0.665207 -0.428336 11.00000 0.02524 0.02996 = 0.02049 0.01123 0.01131 0.00680 S2 5 0.324703 1.098870 -0.005416 11.00000 0.02463 0.03317 = 0.02893 0.00874 0.01180 -0.00195 O1 3 0.127177 0.683577 -0.303811 11.00000 0.02052 0.03445 = 0.02818 0.01216 0.00856 0.00895 O2 3 -0.053446 0.782358 -0.371148 11.00000 0.02747 0.02916 = 0.02128 0.01354 0.00813 0.00843 O3 3 0.043811 0.647017 -0.545780 11.00000 0.05456 0.04552 = 0.02875 0.01597 0.02496 0.00723 O4 3 0.195215 0.993391 -0.131891 11.00000 0.02857 0.03143 = 0.02348 0.01031 0.01181 -0.00162 O5 3 0.385148 1.194945 -0.036613 11.00000 0.06372 0.04811 = 0.04671 0.01248 0.03192 -0.01607 O6 3 0.419617 1.035003 0.049837 11.00000 0.02929 0.05018 = 0.05345 0.01133 0.00647 0.01324 C1 1 0.167601 0.839653 0.019426 11.00000 0.02436 0.02991 = 0.02471 0.01527 0.01005 0.00782 C2 1 0.247680 0.835855 0.123074 11.00000 0.02849 0.04987 = 0.03367 0.02610 0.00951 0.01223 C3 1 0.330626 0.836876 0.239817 11.00000 0.02395 0.04513 = 0.03155 0.02666 0.00491 0.00480 C4 1 0.399871 0.628897 0.094846 11.00000 0.03862 0.05117 = 0.04408 0.02801 0.00699 0.01032 AFIX 43 H4 2 0.327790 0.614038 0.012505 11.00000 -1.20000 AFIX 0 C5 1 0.485792 0.540800 0.081502 11.00000 0.06199 0.04785 = 0.05844 0.02550 0.01934 0.02116 AFIX 43 H5 2 0.472653 0.466691 -0.009276 11.00000 -1.20000 AFIX 0 C6 1 0.591392 0.562645 0.203004 11.00000 0.05425 0.06470 = 0.09243 0.05953 0.03401 0.03476 AFIX 43 H6 2 0.649771 0.502606 0.194266 11.00000 -1.20000 AFIX 0 C7 1 0.611948 0.670382 0.335584 11.00000 0.03769 0.07906 = 0.05868 0.05125 0.01233 0.02084 AFIX 43 H7 2 0.684437 0.684573 0.417311 11.00000 -1.20000 AFIX 0 C8 1 0.525634 0.758527 0.349072 11.00000 0.03335 0.06233 = 0.04220 0.03655 0.01028 0.01399 AFIX 43 H8 2 0.539322 0.832025 0.440371 11.00000 -1.20000 AFIX 0 C9 1 0.418555 0.739320 0.228486 11.00000 0.02627 0.04441 = 0.03570 0.02768 0.00777 0.00590 C10 1 0.300772 0.897618 0.467780 11.00000 0.04182 0.06454 = 0.03659 0.03397 0.01443 0.01888 AFIX 43 H10 2 0.285171 0.802738 0.440648 11.00000 -1.20000 AFIX 0 C11 1 0.293666 0.995389 0.594536 11.00000 0.05700 0.09210 = 0.03806 0.03893 0.02155 0.02823 AFIX 43 H11 2 0.273460 0.966531 0.653407 11.00000 -1.20000 AFIX 0 C12 1 0.316020 1.134297 0.634529 11.00000 0.05778 0.08291 = 0.03562 0.02149 0.01294 0.02952 AFIX 43 H12 2 0.310149 1.199778 0.720089 11.00000 -1.20000 AFIX 0 C13 1 0.347110 1.177885 0.549203 11.00000 0.05281 0.05128 = 0.04477 0.01676 0.00056 0.01702 AFIX 43 H13 2 0.364439 1.273278 0.578113 11.00000 -1.20000 AFIX 0 C14 1 0.352789 1.082344 0.422300 11.00000 0.03354 0.05092 = 0.03623 0.02621 0.00200 0.00631 AFIX 43 H14 2 0.371196 1.112164 0.363410 11.00000 -1.20000 AFIX 0 C15 1 0.331253 0.940900 0.380591 11.00000 0.02684 0.05091 = 0.02918 0.02529 0.00503 0.01126 C16 1 -0.117570 0.510333 -0.486754 11.00000 0.02358 0.02553 = 0.02309 0.00943 0.00766 0.01087 C17 1 -0.169836 0.402233 -0.630495 11.00000 0.03550 0.03522 = 0.02496 0.00979 0.01469 0.01337 AFIX 43 H17 2 -0.139391 0.412900 -0.695131 11.00000 -1.20000 AFIX 0 C18 1 -0.265544 0.281084 -0.675848 11.00000 0.04241 0.03336 = 0.03117 0.00111 0.01579 0.00595 AFIX 43 H18 2 -0.301923 0.208698 -0.772502 11.00000 -1.20000 AFIX 0 C19 1 -0.309416 0.263876 -0.581068 11.00000 0.04181 0.02663 = 0.05014 0.00691 0.01713 0.00054 AFIX 43 H19 2 -0.372885 0.178849 -0.612857 11.00000 -1.20000 AFIX 0 C20 1 -0.260247 0.371325 -0.439648 11.00000 0.04076 0.03159 = 0.03645 0.01328 0.02024 0.00576 AFIX 43 H20 2 -0.292063 0.359367 -0.376367 11.00000 -1.20000 AFIX 0 C21 1 -0.163337 0.498088 -0.389498 11.00000 0.02379 0.02415 = 0.02754 0.01118 0.00802 0.00592 C22 1 -0.332087 0.752061 -0.286244 11.00000 0.02393 0.03680 = 0.02136 0.00780 0.00354 0.00427 AFIX 43 H22 2 -0.269008 0.789999 -0.312464 11.00000 -1.20000 AFIX 0 C23 1 -0.462372 0.779461 -0.304039 11.00000 0.02779 0.05248 = 0.03285 0.01099 0.00434 0.01248 AFIX 43 H23 2 -0.486509 0.836739 -0.341374 11.00000 -1.20000 AFIX 0 C24 1 -0.554872 0.724296 -0.268018 11.00000 0.02529 0.07560 = 0.04470 0.01140 0.01098 0.01195 AFIX 43 H24 2 -0.640914 0.746873 -0.276414 11.00000 -1.20000 AFIX 0 C25 1 -0.523077 0.634722 -0.218852 11.00000 0.03104 0.07321 = 0.05032 0.01269 0.02349 -0.01132 AFIX 43 H25 2 -0.589661 0.592966 -0.198713 11.00000 -1.20000 AFIX 0 C26 1 -0.393272 0.606356 -0.199193 11.00000 0.04139 0.04434 = 0.03944 0.01576 0.01842 -0.00529 AFIX 43 H26 2 -0.371889 0.545711 -0.165633 11.00000 -1.20000 AFIX 0 C27 1 -0.294741 0.668232 -0.229454 11.00000 0.02081 0.03089 = 0.02366 0.00640 0.01002 0.00072 C28 1 0.002582 0.473958 -0.123761 11.00000 0.04791 0.04059 = 0.05793 0.03326 0.00463 0.00529 AFIX 43 H28 2 0.018611 0.435659 -0.208486 11.00000 -1.20000 AFIX 0 C29 1 0.057011 0.434081 -0.022858 11.00000 0.05458 0.05243 = 0.09513 0.05314 -0.00476 0.00086 AFIX 43 H29 2 0.108923 0.368059 -0.040521 11.00000 -1.20000 AFIX 0 C30 1 0.033454 0.492814 0.102254 11.00000 0.08817 0.07783 = 0.07135 0.06309 -0.01108 -0.01411 AFIX 43 H30 2 0.070707 0.467247 0.169847 11.00000 -1.20000 AFIX 0 C31 1 -0.042315 0.586129 0.127685 11.00000 0.09331 0.07473 = 0.04561 0.04491 0.00618 -0.01034 AFIX 43 H31 2 -0.057767 0.624517 0.212726 11.00000 -1.20000 AFIX 0 C32 1 -0.097643 0.626277 0.030783 11.00000 0.06515 0.04757 = 0.03348 0.02521 0.01084 -0.00305 AFIX 43 H32 2 -0.150763 0.691158 0.049389 11.00000 -1.20000 AFIX 0 C33 1 -0.073820 0.569275 -0.095854 11.00000 0.03876 0.03447 = 0.03267 0.02328 0.00206 -0.00263 C34 1 0.269338 1.201041 0.133194 11.00000 0.02725 0.02515 = 0.02456 0.01197 0.00668 0.00347 C35 1 0.373219 1.326559 0.245222 11.00000 0.03057 0.03410 = 0.03866 0.01354 0.01012 -0.00076 AFIX 43 H35 2 0.460176 1.348051 0.239403 11.00000 -1.20000 AFIX 0 C36 1 0.350914 1.418405 0.362736 11.00000 0.04535 0.02681 = 0.03457 0.00383 0.00868 -0.00372 AFIX 43 H36 2 0.422670 1.500705 0.437220 11.00000 -1.20000 AFIX 0 C37 1 0.221907 1.389273 0.371172 11.00000 0.04403 0.03233 = 0.02875 0.00761 0.01031 0.01085 AFIX 43 H37 2 0.205027 1.452416 0.450484 11.00000 -1.20000 AFIX 0 C38 1 0.118663 1.266774 0.262070 11.00000 0.02860 0.02898 = 0.03149 0.01082 0.01248 0.01036 AFIX 43 H38 2 0.031448 1.248156 0.268480 11.00000 -1.20000 AFIX 0 C39 1 0.139133 1.168450 0.141279 11.00000 0.02471 0.02458 = 0.02362 0.01266 0.00548 0.00566 C40 1 -0.119986 1.065816 -0.215266 11.00000 0.03766 0.02935 = 0.03083 0.01666 0.01211 0.01050 AFIX 43 H40 2 -0.056435 1.021203 -0.250269 11.00000 -1.20000 AFIX 0 C41 1 -0.208621 1.114349 -0.289456 11.00000 0.05312 0.04899 = 0.03813 0.03104 0.00928 0.01092 AFIX 43 H41 2 -0.203088 1.104311 -0.373502 11.00000 -1.20000 AFIX 0 C42 1 -0.303969 1.176633 -0.241760 11.00000 0.03438 0.06468 = 0.07414 0.05539 0.01066 0.01763 AFIX 43 H42 2 -0.367812 1.203418 -0.296179 11.00000 -1.20000 AFIX 0 C43 1 -0.306180 1.199999 -0.113778 11.00000 0.04308 0.06439 = 0.08783 0.05519 0.03454 0.03243 AFIX 43 H43 2 -0.368665 1.246729 -0.078809 11.00000 -1.20000 AFIX 0 C44 1 -0.215854 1.154499 -0.035601 11.00000 0.03828 0.04223 = 0.04581 0.02730 0.02137 0.02035 AFIX 43 H44 2 -0.216457 1.172053 0.052498 11.00000 -1.20000 AFIX 0 C45 1 -0.125321 1.083338 -0.088547 11.00000 0.02140 0.02483 = 0.02697 0.01473 0.00489 0.00532 C46 1 -0.241175 0.944031 0.068724 11.00000 0.02651 0.02773 = 0.02657 0.01043 0.01188 0.00616 AFIX 43 H46 2 -0.301010 0.938427 -0.014584 11.00000 -1.20000 AFIX 0 C47 1 -0.298342 0.916173 0.151946 11.00000 0.03415 0.03935 = 0.04312 0.01648 0.02478 0.00636 AFIX 43 H47 2 -0.396657 0.892201 0.124735 11.00000 -1.20000 AFIX 0 C48 1 -0.211031 0.923721 0.273891 11.00000 0.05971 0.05287 = 0.04893 0.03032 0.03861 0.01465 AFIX 43 H48 2 -0.250106 0.904345 0.329230 11.00000 -1.20000 AFIX 0 C49 1 -0.067252 0.959409 0.314913 11.00000 0.05261 0.06805 = 0.03683 0.03497 0.02078 0.01820 AFIX 43 H49 2 -0.008149 0.965113 0.398564 11.00000 -1.20000 AFIX 0 C50 1 -0.008854 0.987192 0.232583 11.00000 0.03503 0.04806 = 0.03361 0.02661 0.01600 0.01491 AFIX 43 H50 2 0.089578 1.010836 0.260562 11.00000 -1.20000 AFIX 0 C51 1 -0.095572 0.980103 0.109113 11.00000 0.02885 0.02725 = 0.02376 0.01280 0.01486 0.00885 HKLF 4 REM clav002 in P1 REM R1 = 0.0283 for 9467 Fo > 4sig(Fo) and 0.0295 for all 9688 data REM 559 parameters refined using 3 restraints END WGHT 0.0363 0.1526 REM Highest difference peak 0.442, deepest hole -0.229, 1-sigma level 0.054 Q1 1 -0.0234 0.8586 -0.1658 11.00000 0.05 0.44 Q2 1 -0.0049 0.7540 -0.2218 11.00000 0.05 0.42 Q3 1 0.1063 0.9187 -0.0646 11.00000 0.05 0.39 Q4 1 0.1412 0.8193 -0.1174 11.00000 0.05 0.37 Q5 1 -0.0561 1.0576 -0.0446 11.00000 0.05 0.33 Q6 1 0.0639 1.0971 0.0924 11.00000 0.05 0.31 Q7 1 0.0218 0.8386 -0.0828 11.00000 0.05 0.30 Q8 1 0.0630 0.7593 -0.1300 11.00000 0.05 0.30 Q9 1 0.0427 0.9146 -0.1449 11.00000 0.05 0.30 Q10 1 0.4216 1.0858 0.0105 11.00000 0.05 0.28 Q11 1 0.0765 0.6238 -0.3929 11.00000 0.05 0.27 Q12 1 0.0790 0.8314 -0.2104 11.00000 0.05 0.27 Q13 1 -0.0582 1.0111 0.0674 11.00000 0.05 0.27 Q14 1 -0.0016 0.9225 -0.0779 11.00000 0.05 0.27 Q15 1 -0.0348 0.5972 0.0476 11.00000 0.05 0.27 Q16 1 -0.0418 0.7432 -0.1672 11.00000 0.05 0.25 Q17 1 0.0793 0.7243 -0.3298 11.00000 0.05 0.25 Q18 1 0.2934 1.3871 0.3838 11.00000 0.05 0.24 Q19 1 -0.2455 0.2920 -0.5004 11.00000 0.05 0.24 Q20 1 -0.4849 0.7119 -0.2879 11.00000 0.05 0.24