TITL 2008lsh058 in P2(1)/n CELL 0.71073 4.6154 5.3698 31.2699 90.000 91.978 90.000 ZERR 4.00 0.0002 0.0002 0.0013 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 32 40 8 4 MERG 2 OMIT -3.00 55.00 OMIT 0 1 5 OMIT 0 4 16 FMAP 2 PLAN 5 ACTA EQIV $1 x+1, y, z EQIV $2 -x+3/2, y+1/2, -z+1/2 HTAB N1 O1_$1 HTAB N2 O1_$1 HTAB N2 O1_$2 HTAB SIZE 0.6 0.08 0.06 BOND $H L.S. 6 TEMP -153.00 WGHT 0.084400 0.457600 FVAR 1.41575 C1 1 0.933903 0.695735 0.140908 11.00000 0.01583 0.02202 = 0.02011 -0.00273 -0.00174 0.00214 C2 1 0.733430 0.513032 0.150084 11.00000 0.03340 0.02582 = 0.01970 0.00116 -0.00007 -0.00473 AFIX 43 H2 2 0.674247 0.491118 0.178637 11.00000 -1.20000 AFIX 0 C3 1 0.618797 0.361981 0.117737 11.00000 0.04418 0.02489 = 0.02724 -0.00118 -0.00115 -0.01221 AFIX 43 H3 2 0.479105 0.239341 0.124430 11.00000 -1.20000 AFIX 0 C4 1 0.704115 0.386287 0.075670 11.00000 0.03235 0.02090 = 0.02269 -0.00152 -0.00442 0.00171 C5 1 0.904606 0.569921 0.067179 11.00000 0.03612 0.03880 = 0.02058 -0.00504 0.00573 -0.00582 AFIX 43 H5 2 0.965364 0.590891 0.038684 11.00000 -1.20000 AFIX 0 C6 1 1.019404 0.724208 0.099048 11.00000 0.03052 0.03984 = 0.02526 -0.00479 0.00744 -0.01503 AFIX 43 H6 2 1.156198 0.849062 0.092253 11.00000 -1.20000 AFIX 0 C7 1 0.916274 0.977710 0.202872 11.00000 0.01405 0.02017 = 0.01678 0.00347 0.00105 -0.00053 C8 1 0.580771 0.219137 0.040724 11.00000 0.05373 0.03106 = 0.02895 -0.00790 -0.00644 -0.00686 AFIX 137 H8A 2 0.643980 0.278299 0.012903 11.00000 -1.50000 H8B 2 0.368571 0.222202 0.041096 11.00000 -1.50000 H8C 2 0.649726 0.048445 0.045497 11.00000 -1.50000 AFIX 0 N1 3 1.064774 0.848539 0.173349 11.00000 0.01221 0.03132 = 0.02199 -0.00637 0.00169 -0.00076 N2 3 1.078920 1.116758 0.230269 11.00000 0.01279 0.03014 = 0.02377 -0.00889 0.00120 0.00028 O1 4 0.646897 0.965834 0.205031 11.00000 0.01172 0.02537 = 0.02062 0.00021 0.00162 -0.00070 H1N 2 1.263209 0.879609 0.173618 11.00000 0.02832 H2AN 2 1.271784 1.124319 0.226284 11.00000 0.02618 H2BN 2 0.989643 1.218773 0.249448 11.00000 0.04113 HKLF 4 REM 2008lsh058 in P2(1)/n REM R1 = 0.0529 for 1338 Fo > 4sig(Fo) and 0.0721 for all 1722 data REM 113 parameters refined using 0 restraints END WGHT 0.0810 0.4946 REM Highest difference peak 0.238, deepest hole -0.314, 1-sigma level 0.071 Q1 1 0.9340 1.2027 0.1741 11.00000 0.05 0.24 Q2 1 0.7263 0.5296 0.0657 11.00000 0.05 0.23 Q3 1 0.3412 0.4025 0.1307 11.00000 0.05 0.23 Q4 1 1.2753 0.5208 0.1050 11.00000 0.05 0.23 Q5 1 0.5197 0.2592 0.1762 11.00000 0.05 0.23