TITL 2009src0289 in P2(1)/n CELL 0.71073 10.2948 12.6066 14.3449 90.000 109.010 90.000 ZERR 4.00 0.0003 0.0004 0.0004 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O SI CL UNIT 52 52 16 24 4 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.06 0.10 0.12 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.030400 2.119800 FVAR 0.52910 MOLE 1 C2 1 0.488014 0.350863 -0.236542 11.00000 0.01273 0.01644 = 0.02135 -0.00074 0.00640 -0.00012 AFIX 43 H2 2 0.583108 0.358647 -0.201055 11.00000 -1.20000 AFIX 0 C3 1 0.438972 0.364415 -0.336152 11.00000 0.01881 0.01382 = 0.01749 -0.00037 0.00974 -0.00136 C4 1 0.298593 0.356285 -0.390383 11.00000 0.02008 0.01516 = 0.01383 -0.00193 0.00528 -0.00080 AFIX 43 H4 2 0.266809 0.365722 -0.459877 11.00000 -1.20000 AFIX 0 C5 1 0.208949 0.334473 -0.340694 11.00000 0.01461 0.01723 = 0.01539 -0.00106 0.00307 -0.00033 AFIX 43 H5 2 0.113006 0.331426 -0.374983 11.00000 -1.20000 AFIX 0 C6 1 0.259512 0.316584 -0.238607 11.00000 0.01389 0.01259 = 0.01673 -0.00155 0.00605 0.00148 C7 1 0.438088 0.310472 -0.081057 11.00000 0.01607 0.02490 = 0.01062 0.00303 0.00334 0.00193 AFIX 23 H7A 2 0.467868 0.378580 -0.046308 11.00000 -1.20000 H7B 2 0.514860 0.259205 -0.058703 11.00000 -1.20000 AFIX 0 C22 1 0.128785 0.403379 0.139051 11.00000 0.01319 0.01821 = 0.01714 -0.00031 0.00554 0.00200 AFIX 43 H22 2 0.050016 0.444099 0.104869 11.00000 -1.20000 AFIX 0 C23 1 0.172826 0.396606 0.239588 11.00000 0.01519 0.02029 = 0.01438 -0.00166 0.00542 0.00037 C24 1 0.289443 0.337794 0.291426 11.00000 0.01866 0.02497 = 0.01180 0.00104 0.00328 0.00006 AFIX 43 H24 2 0.316960 0.332197 0.361207 11.00000 -1.20000 AFIX 0 C25 1 0.362959 0.288603 0.239906 11.00000 0.01802 0.02835 = 0.01509 0.00292 0.00215 0.00599 AFIX 43 H25 2 0.444092 0.250313 0.273805 11.00000 -1.20000 AFIX 0 C26 1 0.317603 0.295047 0.136076 11.00000 0.01245 0.01798 = 0.01495 -0.00007 0.00431 0.00058 C27 1 0.158803 0.349033 -0.019514 11.00000 0.01462 0.01921 = 0.00977 -0.00003 0.00259 0.00220 AFIX 23 H27A 2 0.163664 0.421419 -0.044936 11.00000 -1.20000 H27B 2 0.063270 0.322973 -0.047901 11.00000 -1.20000 AFIX 0 C31 1 0.251343 0.112925 -0.071245 11.00000 0.03177 0.01641 = 0.02199 -0.00077 0.01320 -0.00072 AFIX 137 H31A 2 0.152961 0.099279 -0.102443 11.00000 -1.50000 H31B 2 0.283539 0.077877 -0.006787 11.00000 -1.50000 H31C 2 0.301910 0.085036 -0.113176 11.00000 -1.50000 AFIX 0 N1 3 0.397150 0.325925 -0.189448 11.00000 0.01273 0.01705 = 0.01278 -0.00077 0.00359 0.00019 N3 3 0.537017 0.386605 -0.387842 11.00000 0.02069 0.02235 = 0.01969 -0.00107 0.01009 -0.00232 N21 3 0.200271 0.350562 0.089333 11.00000 0.01350 0.01781 = 0.01179 0.00023 0.00407 0.00125 N23 3 0.092464 0.451590 0.292349 11.00000 0.02039 0.02518 = 0.01504 -0.00336 0.00660 -0.00030 O3A 4 0.657117 0.404716 -0.338661 11.00000 0.02019 0.04165 = 0.02697 0.00215 0.01107 -0.00554 O3B 4 0.494325 0.384846 -0.478084 11.00000 0.03473 0.05545 = 0.01629 -0.00286 0.01262 -0.01509 O6 4 0.184393 0.290071 -0.186596 11.00000 0.01260 0.02117 = 0.01424 -0.00020 0.00555 -0.00215 O23A 4 0.106443 0.420862 0.376761 11.00000 0.03273 0.03842 = 0.01626 0.00064 0.01186 0.00465 O23B 4 0.017182 0.523743 0.250431 11.00000 0.03037 0.03531 = 0.02354 0.00141 0.00976 0.01593 O26 4 0.377303 0.250564 0.080472 11.00000 0.01678 0.02541 = 0.01408 0.00158 0.00578 0.00649 SI1 5 0.280851 0.257612 -0.054864 11.00000 0.01392 0.01625 = 0.01294 0.00075 0.00523 0.00140 CL2 6 0.200377 0.629731 0.031601 11.00000 0.01803 0.02621 = 0.02344 -0.00405 0.00597 -0.00311 MOLE 2 CL1 6 0.688488 0.428931 0.146675 11.00000 0.05400 0.02200 = 0.02878 -0.00258 0.01896 -0.00177 HKLF 4 REM 2009src0289 in P2(1)/n REM R1 = 0.0445 for 3273 Fo > 4sig(Fo) and 0.0622 for all 4039 data REM 236 parameters refined using 0 restraints END WGHT 0.0304 2.1176 REM Highest difference peak 0.516, deepest hole -0.346, 1-sigma level 0.071 Q1 1 0.7226 0.4015 0.0728 11.00000 0.05 0.52 Q2 1 0.3646 0.2809 -0.0781 11.00000 0.05 0.31 Q3 1 0.2678 0.1791 -0.0779 11.00000 0.05 0.30 Q4 1 0.7775 0.4249 0.1757 11.00000 0.05 0.30 Q5 1 0.1358 0.4175 0.2564 11.00000 0.05 0.30 Q6 1 0.2140 0.3207 -0.0369 11.00000 0.05 0.29 Q7 1 0.4758 0.3765 -0.3555 11.00000 0.05 0.28 Q8 1 0.3515 0.0679 -0.0476 11.00000 0.05 0.28 Q9 1 0.2072 0.0715 -0.0135 11.00000 0.05 0.27 Q10 1 0.2412 0.5420 -0.0478 11.00000 0.05 0.26