TITL DIRDIF output for 02SOT056 CELL 0.71073 10.4568 11.6216 11.7872 61.172 70.776 67.863 ZERR 2.00 0.0004 0.0005 0.0006 0.002 0.002 0.002 LATT 1 SFAC C H N O FE UNIT 58 48 4 6 2 FMAP 2 PLAN 10 BOND $H OMIT -3 55 OMIT 0 0 1 OMIT 3 2 0 TEMP -153 SIZE 0.14 0.1 0.02 ACTA L.S. 4 WGHT 0.045800 0.547200 EXTI 0.001609 FVAR 0.38303 C1 1 0.091192 0.112959 0.185317 11.00000 0.02653 0.02393 = 0.02460 -0.00465 -0.00604 -0.00766 AFIX 43 H1 2 0.148557 0.080564 0.248092 11.00000 -1.20000 AFIX 0 C2 1 0.111245 0.057107 0.095649 11.00000 0.02660 0.02093 = 0.03318 -0.01009 -0.00165 -0.00620 AFIX 43 H2 2 0.184033 -0.019527 0.087923 11.00000 -1.20000 AFIX 0 C3 1 0.003686 0.135479 0.019195 11.00000 0.03200 0.02779 = 0.03056 -0.01225 -0.00418 -0.01512 AFIX 43 H3 2 -0.008088 0.121014 -0.049084 11.00000 -1.20000 AFIX 0 C4 1 -0.082978 0.239082 0.062765 11.00000 0.02055 0.02538 = 0.02946 -0.00833 -0.00455 -0.00889 AFIX 43 H4 2 -0.163486 0.306242 0.028956 11.00000 -1.20000 AFIX 0 C5 1 -0.028908 0.225369 0.165652 11.00000 0.02486 0.02270 = 0.02259 -0.00815 -0.00019 -0.00881 AFIX 43 H5 2 -0.066569 0.281545 0.212820 11.00000 -1.20000 AFIX 0 C6 1 0.175189 0.428341 -0.062778 11.00000 0.02260 0.01997 = 0.02270 -0.00801 -0.00295 -0.00805 AFIX 43 H6 2 0.137015 0.489708 -0.021160 11.00000 -1.20000 AFIX 0 C7 1 0.123890 0.433983 -0.163628 11.00000 0.02318 0.02394 = 0.02172 -0.00450 -0.00548 -0.00721 AFIX 43 H7 2 0.045200 0.500172 -0.201589 11.00000 -1.20000 AFIX 0 C8 1 0.210842 0.323419 -0.197611 11.00000 0.02805 0.03308 = 0.01988 -0.01214 -0.00254 -0.01074 AFIX 43 H8 2 0.201196 0.303479 -0.263162 11.00000 -1.20000 AFIX 0 C9 1 0.314279 0.248083 -0.117088 11.00000 0.02206 0.02905 = 0.02121 -0.01266 -0.00124 -0.00717 AFIX 43 H9 2 0.384887 0.167512 -0.117414 11.00000 -1.20000 AFIX 0 C10 1 0.293748 0.314311 -0.035803 11.00000 0.02038 0.02173 = 0.01733 -0.00634 -0.00177 -0.00793 C11 1 0.500053 0.185615 0.072409 11.00000 0.02066 0.02081 = 0.02027 -0.00756 -0.00194 -0.00789 C12 1 0.562894 0.164619 0.178677 11.00000 0.01643 0.01989 = 0.01920 -0.00682 -0.00180 -0.00640 C13 1 0.531835 0.226669 0.263556 11.00000 0.01918 0.02033 = 0.01742 -0.00706 -0.00065 -0.00883 C14 1 0.631659 0.150684 0.348844 11.00000 0.01729 0.01995 = 0.01904 -0.00780 -0.00037 -0.00746 C15 1 0.719899 0.045131 0.312368 11.00000 0.01783 0.02306 = 0.01776 -0.00882 -0.00137 -0.00813 C16 1 0.844502 -0.064969 0.355667 11.00000 0.01776 0.02087 = 0.01776 -0.00662 -0.00042 -0.00888 C17 1 1.013880 -0.161573 0.490105 11.00000 0.02175 0.02768 = 0.02766 -0.00945 -0.00993 -0.00232 AFIX 137 H17A 2 0.993515 -0.250569 0.542927 11.00000 -1.50000 H17B 2 1.047389 -0.138900 0.543370 11.00000 -1.50000 H17C 2 1.086340 -0.164757 0.412931 11.00000 -1.50000 AFIX 0 C18 1 0.412455 0.343951 0.273270 11.00000 0.01771 0.02240 = 0.02290 -0.01190 -0.00492 -0.00523 C19 1 0.407409 0.476406 0.179942 11.00000 0.02442 0.02482 = 0.02061 -0.00952 -0.00419 -0.00672 AFIX 43 H19 2 0.482481 0.493599 0.107081 11.00000 -1.20000 AFIX 0 C20 1 0.294462 0.583978 0.191462 11.00000 0.03624 0.01944 = 0.02791 -0.00928 -0.01366 -0.00400 AFIX 43 H20 2 0.291638 0.673799 0.125762 11.00000 -1.20000 AFIX 0 C21 1 0.186055 0.560747 0.298306 11.00000 0.02427 0.02754 = 0.04498 -0.01929 -0.01078 -0.00020 AFIX 43 H21 2 0.108268 0.634261 0.306059 11.00000 -1.20000 AFIX 0 C22 1 0.191394 0.429914 0.393894 11.00000 0.02578 0.03005 = 0.04440 -0.01725 0.00511 -0.00658 AFIX 43 H22 2 0.118103 0.413722 0.468589 11.00000 -1.20000 AFIX 0 C23 1 0.303572 0.322076 0.381062 11.00000 0.02597 0.02172 = 0.03557 -0.00913 0.00206 -0.00695 AFIX 43 H23 2 0.305887 0.232323 0.446740 11.00000 -1.20000 AFIX 0 C24 1 0.633332 0.183859 0.454242 11.00000 0.01510 0.02398 = 0.02309 -0.01346 -0.00321 -0.00297 C25 1 0.645067 0.312050 0.423739 11.00000 0.01878 0.02384 = 0.02549 -0.00999 -0.00540 -0.00427 AFIX 43 H25 2 0.658130 0.375457 0.334458 11.00000 -1.20000 AFIX 0 C26 1 0.637711 0.347068 0.523350 11.00000 0.02057 0.02725 = 0.04020 -0.02019 -0.00831 -0.00192 AFIX 43 H26 2 0.645903 0.434256 0.501973 11.00000 -1.20000 AFIX 0 C27 1 0.618538 0.255621 0.653318 11.00000 0.01954 0.03794 = 0.03116 -0.02313 -0.00357 -0.00287 AFIX 43 H27 2 0.612367 0.280213 0.721375 11.00000 -1.20000 AFIX 0 C28 1 0.608344 0.128306 0.684226 11.00000 0.02033 0.03365 = 0.02281 -0.01376 -0.00186 -0.00299 AFIX 43 H28 2 0.596321 0.065056 0.773660 11.00000 -1.20000 AFIX 0 C29 1 0.615517 0.092236 0.585880 11.00000 0.02014 0.02354 = 0.02534 -0.01188 -0.00171 -0.00416 AFIX 43 H29 2 0.608252 0.004434 0.608210 11.00000 -1.20000 AFIX 0 N1 3 0.373819 0.278954 0.057618 11.00000 0.01941 0.02855 = 0.02375 -0.01701 -0.00463 -0.00321 N2 3 0.676559 0.055921 0.209718 11.00000 0.01589 0.02039 = 0.02032 -0.01005 -0.00229 -0.00232 O1 4 0.560555 0.120424 0.004716 11.00000 0.02560 0.03298 = 0.02854 -0.01985 -0.00764 0.00050 O2 4 0.900732 -0.151655 0.312889 11.00000 0.02453 0.02438 = 0.02782 -0.01397 -0.00731 -0.00140 O3 4 0.887166 -0.058685 0.447304 11.00000 0.01999 0.02394 = 0.02357 -0.01166 -0.00783 -0.00093 FE1 5 0.119145 0.254653 -0.003826 11.00000 0.01973 0.02025 = 0.01990 -0.00811 -0.00364 -0.00559 H1N 2 0.343948 0.313473 0.107276 11.00000 0.02261 H2N 2 0.715831 0.002733 0.169066 11.00000 0.03461 HKLF 4 REM DIRDIF output for 02SOT056 REM R1 = 0.0435 for 3995 Fo > 4sig(Fo) and 0.0651 for all 5111 data REM 326 parameters refined using 0 restraints END WGHT 0.0418 0.5991 REM Highest difference peak 0.461, deepest hole -0.505, 1-sigma level 0.070 Q1 1 0.3469 0.7633 -0.0010 11.00000 0.05 0.46 Q2 1 0.1744 0.3851 -0.1842 11.00000 0.05 0.34 Q3 1 0.6204 0.1431 0.5147 11.00000 0.05 0.30 Q4 1 0.4667 0.1614 0.6268 11.00000 0.05 0.30 Q5 1 0.6805 0.0873 0.3415 11.00000 0.05 0.29 Q6 1 -0.0624 0.3787 -0.1404 11.00000 0.05 0.27 Q7 1 0.1162 0.0978 0.1251 11.00000 0.05 0.26 Q8 1 -0.0151 0.3713 -0.0136 11.00000 0.05 0.26 Q9 1 0.0227 0.2634 -0.1407 11.00000 0.05 0.25 Q10 1 0.1179 0.0985 0.2196 11.00000 0.05 0.24