TITL s92 in P-1 CELL 0.71073 8.8031 9.6811 10.8622 83.989 71.839 78.348 ZERR 2.00 0.0018 0.0019 0.0022 0.030 0.030 0.030 LATT 1 SFAC C H N O S UNIT 32 40 6 8 2 MERG 2 FMAP 2 ACTA PLAN 25 L.S. 1 WGHT 0.080500 0.301300 FVAR 0.91543 S11 5 0.266712 0.258087 0.690964 11.00000 0.02382 0.02767 = 0.03007 0.00107 -0.00672 -0.00193 O11 4 0.210442 0.328679 0.586453 11.00000 0.02884 0.03292 = 0.03766 0.00398 -0.01418 -0.00056 O12 4 0.155896 0.259411 0.819277 11.00000 0.02682 0.03906 = 0.03328 -0.00095 -0.00183 -0.00305 O32 4 0.177708 0.545446 0.009287 11.00000 0.02781 0.04570 = 0.03615 -0.00449 -0.01170 -0.00371 N12 3 0.331051 0.093916 0.646875 11.00000 0.03233 0.02707 = 0.02546 0.00209 -0.00903 -0.00525 O31 4 0.035561 0.617240 -0.133045 11.00000 0.04194 0.04091 = 0.05229 0.01531 -0.02511 -0.01529 N11 3 0.850713 0.460509 0.701747 11.00000 0.03014 0.04048 = 0.03939 0.00195 -0.01388 -0.00598 C35 1 0.065593 0.544891 -0.030570 11.00000 0.03022 0.02902 = 0.03254 -0.00544 -0.01236 0.00050 C12 1 0.696032 0.384047 0.582388 11.00000 0.02958 0.03447 = 0.02754 0.00273 -0.00335 -0.00708 C17 1 0.413202 -0.010449 0.716179 11.00000 0.03386 0.02395 = 0.03035 0.00286 -0.01353 -0.00829 C16 1 0.591817 0.394143 0.814789 11.00000 0.03357 0.03091 = 0.03016 -0.00294 -0.01252 -0.00118 C13 1 0.558515 0.339314 0.579342 11.00000 0.03491 0.03267 = 0.02607 0.00102 -0.00765 -0.00666 C14 1 0.437384 0.320437 0.694604 11.00000 0.02637 0.02184 = 0.03043 0.00092 -0.00838 -0.00118 C15 1 0.455131 0.347323 0.812054 11.00000 0.02822 0.02751 = 0.02819 -0.00117 -0.00564 0.00152 C11 1 0.715153 0.412117 0.700071 11.00000 0.02714 0.02070 = 0.03730 0.00275 -0.01271 0.00085 C34 1 0.157852 0.702491 -0.208721 11.00000 0.04171 0.04494 = 0.06146 0.01476 -0.01562 -0.01359 C32 1 -0.045271 0.928724 -0.202743 11.00000 0.05657 0.03716 = 0.07262 -0.00363 -0.00078 -0.00718 C33 1 0.075309 0.815283 -0.284452 11.00000 0.04527 0.04023 = 0.04677 0.00557 -0.01182 -0.00738 C31 1 -0.121798 1.040948 -0.286553 11.00000 0.05791 0.04488 = 0.16362 0.03483 -0.01923 -0.00009 N13 3 0.527719 -0.104595 0.640836 11.00000 0.03770 0.02628 = 0.02992 0.00224 -0.01455 -0.00380 C18 1 0.606888 -0.211384 0.700526 11.00000 0.04845 0.02822 = 0.03573 0.00197 -0.01802 -0.00063 C19 1 0.578174 -0.225162 0.832360 11.00000 0.05991 0.02824 = 0.03950 0.00559 -0.02624 -0.00456 C21 1 0.374765 -0.017247 0.850139 11.00000 0.04657 0.03090 = 0.02924 0.00145 -0.01075 -0.00571 C20 1 0.460113 -0.126748 0.908242 11.00000 0.06263 0.03281 = 0.02933 0.00573 -0.01845 -0.01011 H12 2 0.777531 0.396177 0.505234 11.00000 0.03879 H13 2 0.548795 0.319468 0.496662 11.00000 0.03278 H18 2 0.691514 -0.275711 0.645469 11.00000 0.04755 H17 2 0.373664 0.090866 0.564764 11.00000 0.03023 H16 2 0.606540 0.411627 0.894017 11.00000 0.03248 H10 2 0.858292 0.463495 0.779560 11.00000 0.04381 H33A 2 0.012918 0.779094 -0.339706 11.00000 0.06329 H20 2 0.431024 -0.132672 0.999562 11.00000 0.04078 H15 2 0.372452 0.335802 0.891141 11.00000 0.03585 H21 2 0.286555 0.053129 0.898484 11.00000 0.03877 H19 2 0.637776 -0.304176 0.866423 11.00000 0.04886 H32B 2 0.010667 0.961758 -0.143115 11.00000 0.05431 H11 2 0.935220 0.442235 0.636543 11.00000 0.04962 H34A 2 0.167759 0.756264 -0.131133 11.00000 0.06359 H34B 2 0.262240 0.637812 -0.268878 11.00000 0.07057 H33B 2 0.166515 0.865050 -0.353854 11.00000 0.05546 H32A 2 -0.125252 0.883709 -0.137439 11.00000 0.06910 H31C 2 -0.034630 1.081443 -0.353547 11.00000 0.08336 H31B 2 -0.183838 1.005541 -0.325472 11.00000 0.14145 H31A 2 -0.197898 1.105811 -0.240205 11.00000 0.17054 HKLF 4 REM s92 in P-1 REM R1 = 0.0476 for 3055 Fo > 4sig(Fo) and 0.0644 for all 3860 data REM 297 parameters refined using 0 restraints END WGHT 0.0722 0.2045 REM Highest difference peak 0.427, deepest hole -0.474, 1-sigma level 0.059 Q1 1 -0.0030 0.6891 -0.0733 11.00000 0.05 0.43 Q2 1 -0.0122 0.8924 -0.3039 11.00000 0.05 0.41 Q3 1 0.0733 0.7919 -0.1012 11.00000 0.05 0.32 Q4 1 0.4446 0.3362 0.7405 11.00000 0.05 0.28 Q5 1 0.0007 0.8989 -0.1328 11.00000 0.05 0.26 Q6 1 0.2381 0.7168 -0.1658 11.00000 0.05 0.25 Q7 1 0.2645 0.2325 0.5963 11.00000 0.05 0.23 Q8 1 0.1506 0.3157 0.8971 11.00000 0.05 0.21 Q9 1 0.4863 0.3462 0.6464 11.00000 0.05 0.20 Q10 1 -0.0257 0.9553 -0.4015 11.00000 0.05 0.19 Q11 1 -0.1531 1.1217 -0.1809 11.00000 0.05 0.19 Q12 1 0.2611 0.2719 0.7985 11.00000 0.05 0.19 Q13 1 0.7062 0.3995 0.6457 11.00000 0.05 0.18 Q14 1 0.4944 -0.2016 0.8630 11.00000 0.05 0.18 Q15 1 -0.0712 0.9824 -0.3837 11.00000 0.05 0.18 Q16 1 0.6140 -0.1897 0.7612 11.00000 0.05 0.18 Q17 1 0.4088 0.0205 0.7852 11.00000 0.05 0.18 Q18 1 0.1378 0.5354 -0.3146 11.00000 0.05 0.17 Q19 1 0.3386 0.2641 0.4867 11.00000 0.05 0.17 Q20 1 0.0841 0.5341 -0.2270 11.00000 0.05 0.17 Q21 1 -0.0874 0.9609 -0.4540 11.00000 0.05 0.16 Q22 1 0.0801 0.5794 0.0289 11.00000 0.05 0.16 Q23 1 0.2860 0.4630 0.8191 11.00000 0.05 0.16 Q24 1 0.2779 0.5393 -0.1390 11.00000 0.05 0.16 Q25 1 0.1863 0.5519 0.0851 11.00000 0.05 0.16