TITL 2008lsh010 in Pbca CELL 0.71073 11.9225 7.2026 17.4291 90.000 90.000 90.000 ZERR 8.00 0.0007 0.0002 0.0010 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 64 80 16 8 MERG 2 OMIT -3.00 55.00 OMIT 0 2 0 DFIX 0.88 0.02 N2 H2AN N2 H2BN DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 ACTA EQIV $1 x, -y+1/2, z+1/2 EQIV $2 x+1/2, y, -z+3/2 HTAB N2 O1_$1 HTAB N1 N2_$2 HTAB SIZE 0.12 0.08 0.08 BOND $H L.S. 16 TEMP -153.00 WGHT 0.046200 0.455500 FVAR 0.25478 C1 1 0.694065 0.258096 0.672801 11.00000 0.01688 0.02027 = 0.02132 -0.00051 0.00103 -0.00246 C2 1 0.588292 0.339237 0.665657 11.00000 0.01970 0.02087 = 0.02273 0.00376 -0.00377 -0.00310 AFIX 43 H2 2 0.559412 0.367843 0.616251 11.00000 -1.20000 AFIX 0 C3 1 0.525301 0.378159 0.730543 11.00000 0.01435 0.02150 = 0.02663 0.00192 -0.00117 -0.00106 AFIX 43 H3 2 0.453206 0.432747 0.725077 11.00000 -1.20000 AFIX 0 C4 1 0.566146 0.338395 0.803817 11.00000 0.01692 0.01854 = 0.02409 0.00088 0.00071 -0.00301 C5 1 0.670498 0.252559 0.810065 11.00000 0.01887 0.02137 = 0.02244 0.00307 -0.00234 -0.00188 AFIX 43 H5 2 0.698768 0.220836 0.859311 11.00000 -1.20000 AFIX 0 C6 1 0.733543 0.212914 0.745271 11.00000 0.01564 0.01995 = 0.02474 -0.00044 -0.00310 0.00043 AFIX 43 H6 2 0.804480 0.154224 0.750570 11.00000 -1.20000 AFIX 0 C7 1 0.738638 0.177312 0.537424 11.00000 0.02320 0.02127 = 0.02374 0.00174 -0.00072 -0.00016 C8 1 0.837341 0.156886 0.483608 11.00000 0.02844 0.03527 = 0.02377 -0.00123 0.00042 0.00374 AFIX 137 H8A 2 0.818858 0.066927 0.443363 11.00000 -1.50000 H8B 2 0.902807 0.113170 0.512413 11.00000 -1.50000 H8C 2 0.854330 0.277322 0.460168 11.00000 -1.50000 AFIX 0 N1 3 0.766988 0.227435 0.609259 11.00000 0.01706 0.02714 = 0.02038 -0.00110 -0.00178 -0.00089 N2 3 0.501071 0.375797 0.869784 11.00000 0.01940 0.02946 = 0.02403 -0.00087 0.00156 0.00255 O1 4 0.640904 0.151421 0.516360 11.00000 0.02595 0.04230 = 0.02628 -0.00361 -0.00490 -0.00439 H2AN 2 0.463023 0.480895 0.866953 11.00000 0.04020 H2BN 2 0.543176 0.374221 0.912206 11.00000 0.04214 H1N 2 0.839581 0.244221 0.618327 11.00000 0.03643 HKLF 4 REM 2008lsh010 in Pbca REM R1 = 0.0526 for 1195 Fo > 4sig(Fo) and 0.0888 for all 1716 data REM 113 parameters refined using 3 restraints END WGHT 0.0425 0.4831 REM Highest difference peak 0.217, deepest hole -0.245, 1-sigma level 0.058 Q1 1 0.5752 0.3171 0.4760 11.00000 0.05 0.22 Q2 1 0.9251 0.2305 0.5032 11.00000 0.05 0.20 Q3 1 0.8806 0.0523 0.6399 11.00000 0.05 0.18 Q4 1 0.9118 0.2606 0.3626 11.00000 0.05 0.18 Q5 1 0.3771 0.5963 0.8333 11.00000 0.05 0.18