TITL 99ale010 in P2(1)/c CELL 0.71073 8.193 8.538 15.437 90.00 94.01 90.00 ZERR 4.00 0.002 0.002 0.003 0.00 0.03 0.00 LATT 1 SYMM -X, .5+Y, .5-Z SFAC C H N O S UNIT 36 36 12 8 8 L.S. 5 TEMP -123 SIZE 0.2 0.15 0.15 ACTA 50 OMIT 0 52 CONF HTAB EQIV $1 x+1, y, z EQIV $2 -x+2, y+1/2, -z+3/2 HTAB N11 O11_$1 HTAB N11 O11_$2 HTAB N13 N11_$2 FMAP 2 PLAN 20 WGHT 0.045000 0.724800 FVAR 0.59329 S11 5 0.729108 0.108052 0.617139 11.00000 0.01559 0.01580 = 0.01803 -0.00017 0.00376 0.00174 S12 5 0.787810 0.333542 0.451200 11.00000 0.04393 0.02595 = 0.02081 0.00337 0.01273 0.00721 O11 4 0.633643 0.026993 0.678366 11.00000 0.01952 0.01877 = 0.02797 0.00388 0.00815 0.00066 O12 4 0.742201 0.032428 0.534341 11.00000 0.02192 0.02522 = 0.02074 -0.00728 0.00201 0.00255 N11 3 1.396556 0.183114 0.790345 11.00000 0.01707 0.01874 = 0.02331 -0.00382 0.00263 0.00020 N12 3 0.656634 0.281248 0.610529 11.00000 0.01897 0.01851 = 0.01956 0.00213 0.00365 0.00391 N13 3 0.673299 0.529996 0.552780 11.00000 0.02024 0.01820 = 0.01811 0.00045 0.00023 0.00155 C11 1 1.240888 0.165914 0.746895 11.00000 0.01926 0.01194 = 0.01825 0.00338 0.00244 -0.00042 C12 1 1.104568 0.228875 0.784176 11.00000 0.02306 0.01662 = 0.01758 -0.00278 0.00440 0.00074 C13 1 0.950005 0.212690 0.743696 11.00000 0.01822 0.01918 = 0.01933 -0.00043 0.00734 0.00343 C14 1 0.928802 0.129853 0.665922 11.00000 0.01644 0.01413 = 0.01801 0.00289 0.00214 0.00086 C15 1 1.062749 0.065788 0.628909 11.00000 0.02033 0.01553 = 0.01527 -0.00013 0.00419 0.00197 C16 1 1.218450 0.082813 0.669070 11.00000 0.01659 0.01726 = 0.01906 0.00131 0.00734 0.00273 C17 1 0.699881 0.375653 0.548138 11.00000 0.01508 0.02127 = 0.01578 -0.00014 -0.00060 0.00084 C18 1 0.721303 0.617086 0.483616 11.00000 0.02883 0.02280 = 0.02501 0.00741 0.00016 0.00011 C19 1 0.785458 0.530755 0.423636 11.00000 0.04620 0.03106 = 0.02642 0.01101 0.01158 0.00406 H10 2 1.477244 0.153241 0.758003 11.00000 0.02870 H11 2 1.411331 0.275839 0.808740 11.00000 0.02603 H12 2 1.119586 0.283642 0.837120 11.00000 0.02616 H13 2 0.857667 0.254945 0.768767 11.00000 0.01970 H15 2 1.048604 0.011265 0.579001 11.00000 0.02046 H16 2 1.306837 0.044081 0.640766 11.00000 0.01819 H17 2 0.634570 0.570555 0.599988 11.00000 0.03073 H18 2 0.704537 0.725457 0.485003 11.00000 0.03076 H19 2 0.826383 0.559154 0.372701 11.00000 0.04246 HKLF 4 REM 99ale010 in P2(1)/c REM R1 = 0.0310 for 1771 Fo > 4sig(Fo) and 0.0335 for all 1893 data REM 181 parameters refined using 0 restraints END WGHT 0.0400 0.7438 REM Highest difference peak 0.235, deepest hole -0.479, 1-sigma level 0.056 Q1 1 0.8579 0.1258 0.6405 11.00000 0.05 0.24 Q2 1 1.1708 0.2195 0.7543 11.00000 0.05 0.20 Q3 1 0.6852 0.3205 0.5867 11.00000 0.05 0.18 Q4 1 1.2371 0.1581 0.6970 11.00000 0.05 0.18 Q5 1 1.2920 0.1748 0.7621 11.00000 0.05 0.18 Q6 1 0.6805 0.2255 0.6057 11.00000 0.05 0.17 Q7 1 0.7969 0.4521 0.4400 11.00000 0.05 0.17 Q8 1 0.8184 0.5799 0.4805 11.00000 0.05 0.17 Q9 1 0.7209 0.3427 0.4963 11.00000 0.05 0.17 Q10 1 0.7522 0.3576 0.5195 11.00000 0.05 0.16 Q11 1 0.6573 -0.1099 0.5385 11.00000 0.05 0.16 Q12 1 1.0399 0.2198 0.7561 11.00000 0.05 0.15 Q13 1 0.7487 0.5495 0.3402 11.00000 0.05 0.14 Q14 1 0.9901 0.1391 0.6367 11.00000 0.05 0.14 Q15 1 0.6982 0.1275 0.4780 11.00000 0.05 0.14 Q16 1 0.6466 0.0203 0.5530 11.00000 0.05 0.13 Q17 1 0.7813 0.5482 0.4053 11.00000 0.05 0.13 Q18 1 1.1724 0.3450 0.8442 11.00000 0.05 0.13 Q19 1 0.6972 0.4409 0.6399 11.00000 0.05 0.13 Q20 1 0.9801 0.0691 0.6589 11.00000 0.05 0.13