TITL 2007src0078 in P2(1)/n CELL 0.71073 7.8088 7.3343 13.4110 90.000 104.984 90.000 ZERR 4.00 0.0004 0.0002 0.0007 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 28 32 16 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 5 eqiv $1 -x+1, -y, -z+1 eqiv $2 x+1/2, -y+1/2, z+1/2 eqiv $3 x-1/2, -y+1/2, z+1/2 htab N1 O1_$1 htab N4 N2_$2 htab N4 O2_$3 size 0.52 0.08 0.03 ACTA HTAB BOND $H L.S. 15 TEMP -153.00 WGHT 0.005000 1.395000 FVAR 0.74820 O1 4 0.353576 0.114885 0.561251 11.00000 0.01518 0.02472 = 0.01971 -0.00276 0.00221 0.00117 O2 4 0.267702 -0.010278 0.221756 11.00000 0.02669 0.03053 = 0.01954 0.00020 0.00984 0.00414 N1 3 0.299762 0.053376 0.389623 11.00000 0.01335 0.02087 = 0.01848 -0.00064 0.00377 0.00221 N4 3 0.014180 0.294447 0.618098 11.00000 0.01927 0.02498 = 0.01855 -0.00145 0.00625 0.00409 C4 1 -0.040872 0.192678 0.352171 11.00000 0.01747 0.01657 = 0.01739 0.00276 0.00655 0.00016 N3 3 -0.185560 0.306942 0.451372 11.00000 0.01560 0.01991 = 0.01753 0.00048 0.00524 0.00211 C6 1 -0.025999 0.268124 0.515114 11.00000 0.01304 0.01490 = 0.02016 0.00143 0.00420 -0.00107 C1 1 0.247682 0.119970 0.474828 11.00000 0.01766 0.01353 = 0.01743 -0.00011 0.00487 -0.00127 N2 3 -0.197809 0.262401 0.348614 11.00000 0.01936 0.02149 = 0.01720 0.00147 0.00554 0.00124 C5 1 0.073149 0.192508 0.451787 11.00000 0.01761 0.01447 = 0.01867 -0.00053 0.00578 -0.00105 C7 1 -0.337515 0.385205 0.478236 11.00000 0.01694 0.02148 = 0.02537 0.00260 0.00833 0.00395 AFIX 137 H7A 2 -0.340077 0.344285 0.547399 11.00000 -1.50000 H7B 2 -0.446197 0.345899 0.428098 11.00000 -1.50000 H7C 2 -0.329318 0.518506 0.477430 11.00000 -1.50000 AFIX 0 C2 1 0.201438 0.049127 0.287967 11.00000 0.01878 0.01578 = 0.01973 0.00116 0.00671 -0.00050 C3 1 0.012472 0.115608 0.261898 11.00000 0.02126 0.01919 = 0.01566 -0.00032 0.00471 -0.00082 AFIX 23 H3A 2 -0.003019 0.210309 0.207689 11.00000 -1.20000 H3B 2 -0.067302 0.012814 0.233284 11.00000 -1.20000 AFIX 0 H1N 2 0.410588 0.014339 0.402206 11.00000 0.02654 H4A 2 0.122134 0.271585 0.655591 11.00000 0.02492 H4B 2 -0.049782 0.373538 0.643682 11.00000 0.03754 HKLF 4 REM 2007src0078 in P2(1)/n REM R1 = 0.0608 for 1357 Fo > 4sig(Fo) and 0.0799 for all 1689 data REM 131 parameters refined using 0 restraints END WGHT 0.0000 1.3910 REM Highest difference peak 0.389, deepest hole -0.322, 1-sigma level 0.068 Q1 1 0.1005 0.0539 0.2761 11.00000 0.05 0.39 Q2 1 0.1690 0.1983 0.4585 11.00000 0.05 0.38 Q3 1 0.0447 0.2314 0.4859 11.00000 0.05 0.27 Q4 1 0.0076 0.1620 0.3117 11.00000 0.05 0.24 Q5 1 -0.4362 0.2317 0.4342 11.00000 0.05 0.23