TITL 2008lsh082 in P2(1)/c CELL 0.71073 8.9722 6.8630 15.3273 90.000 90.092 90.000 ZERR 4.00 0.0006 0.0005 0.0008 0.000 0.005 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 40 48 8 8 MERG 2 OMIT -3.00 50.00 OMIT 1 0 4 DFIX 0.88 N1 H1N N2 H2N FMAP 2 PLAN 5 ACTA SIZE 0.2 0.06 0.02 EQIV $1 -x, y+1/2, -z+1/2 EQIV $2 -x, -y+1, -z HTAB N1 O2_$1 HTAB N2 O1_$2 HTAB BOND $H L.S. 6 TEMP -153.00 WGHT 0.133800 0.851600 FVAR 0.19424 C1 1 -0.107691 0.603822 0.174223 11.00000 0.01898 0.02639 = 0.01292 -0.00302 -0.00159 0.00075 C2 1 0.005949 0.500508 0.134807 11.00000 0.02141 0.02411 = 0.01780 0.00258 -0.00217 0.00058 AFIX 43 H2 2 0.014210 0.363819 0.143318 11.00000 -1.20000 AFIX 0 C3 1 0.108787 0.598903 0.082237 11.00000 0.01989 0.02819 = 0.01011 -0.00114 -0.00452 0.00253 C4 1 0.096769 0.798752 0.071494 11.00000 0.02614 0.03437 = 0.02277 0.00102 0.00169 -0.00236 AFIX 43 H4 2 0.166802 0.866370 0.036285 11.00000 -1.20000 AFIX 0 C5 1 -0.017087 0.899845 0.111984 11.00000 0.03529 0.02054 = 0.02978 -0.00082 0.00371 0.00280 AFIX 43 H5 2 -0.025367 1.036654 0.103877 11.00000 -1.20000 AFIX 0 C6 1 -0.118987 0.803875 0.164140 11.00000 0.02546 0.03679 = 0.02375 -0.00844 0.00203 0.00126 AFIX 43 H6 2 -0.195869 0.874298 0.192736 11.00000 -1.20000 AFIX 0 C7 1 -0.295094 0.346058 0.199224 11.00000 0.01965 0.02535 = 0.02127 0.00293 -0.00017 0.00135 C8 1 -0.400584 0.260184 0.264566 11.00000 0.02356 0.02969 = 0.02022 0.00265 0.00257 -0.00312 AFIX 137 H8A 2 -0.499462 0.246189 0.238040 11.00000 -1.50000 H8B 2 -0.407178 0.346259 0.315430 11.00000 -1.50000 H8C 2 -0.364044 0.131990 0.282924 11.00000 -1.50000 AFIX 0 C9 1 0.291905 0.332617 0.056366 11.00000 0.02310 0.02382 = 0.02163 0.00180 -0.00221 -0.00183 C10 1 0.402998 0.255731 -0.009065 11.00000 0.02381 0.02230 = 0.01988 0.00279 0.00182 0.00295 AFIX 137 H10A 2 0.498335 0.230949 0.020188 11.00000 -1.50000 H10B 2 0.417367 0.352193 -0.055439 11.00000 -1.50000 H10C 2 0.365381 0.134162 -0.034401 11.00000 -1.50000 AFIX 0 N1 3 -0.215852 0.503576 0.226102 11.00000 0.02473 0.02609 = 0.01872 -0.00327 0.00457 0.00076 N2 3 0.222285 0.500607 0.034811 11.00000 0.02193 0.02451 = 0.01711 0.00437 0.00123 0.00027 O1 4 -0.282780 0.275548 0.124816 11.00000 0.02658 0.02858 = 0.01576 -0.00303 0.00285 -0.00671 O2 4 0.269423 0.243678 0.125328 11.00000 0.03021 0.03037 = 0.02299 0.01350 0.00529 0.00705 H1N 2 -0.232260 0.555107 0.276969 11.00000 0.03982 H2N 2 0.244864 0.552030 -0.016722 11.00000 0.05327 HKLF 4 REM 2008lsh082 in P2(1)/c REM R1 = 0.0856 for 1118 Fo > 4sig(Fo) and 0.1262 for all 1662 data REM 137 parameters refined using 2 restraints END WGHT 0.1341 0.8458 REM Highest difference peak 0.874, deepest hole -0.316, 1-sigma level 0.095 Q1 1 -0.2175 0.9910 0.2129 11.00000 0.05 0.87 Q2 1 0.2172 0.9904 0.0254 11.00000 0.05 0.84 Q3 1 -0.2920 0.1542 0.1936 11.00000 0.05 0.67 Q4 1 0.2938 0.1460 0.0483 11.00000 0.05 0.65 Q5 1 0.0012 1.0137 0.1215 11.00000 0.05 0.60