TITL 2007may0014 in P2(1)/c New: Pbca CELL 0.71073 14.2845 5.4226 22.7593 90.000 90.000 90.000 ZERR 8.00 0.0008 0.0002 0.0014 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 80 72 8 8 8 MERG 2 OMIT -3.00 55.00 DFIX 0.84 0.02 O1 H1O EQIV $1 -x + 3/2, y - 1/2, z HTAB O1 O1_$1 FMAP 2 PLAN 5 SIZE 0.01 0.02 0.22 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.000000 10.093901 FVAR 0.39163 C1 1 0.623794 1.012302 -0.095323 11.00000 0.02241 0.05239 = 0.02249 0.00146 -0.00084 -0.00306 AFIX 23 H1A 2 0.589556 0.879427 -0.116014 11.00000 -1.20000 H1B 2 0.591108 1.169698 -0.103384 11.00000 -1.20000 AFIX 0 C2 1 0.621608 0.962480 -0.030216 11.00000 0.02342 0.03022 = 0.02857 0.00268 0.00006 0.00421 C3 1 0.661657 1.127958 0.009338 11.00000 0.01986 0.03441 = 0.02998 -0.00183 0.00244 -0.00076 AFIX 43 H3 2 0.690333 1.274915 -0.004534 11.00000 -1.20000 AFIX 0 C4 1 0.659446 1.077078 0.069021 11.00000 0.02089 0.02310 = 0.03350 -0.00707 -0.00065 -0.00216 AFIX 43 H4 2 0.685703 1.188992 0.096585 11.00000 -1.20000 AFIX 0 C5 1 0.617844 0.858060 0.087712 11.00000 0.02520 0.02612 = 0.02446 0.00018 0.00227 0.00315 C6 1 0.580662 0.754878 -0.007184 11.00000 0.02812 0.03148 = 0.02930 -0.00379 -0.00117 0.00202 AFIX 43 H6 2 0.552562 0.642081 -0.033811 11.00000 -1.20000 AFIX 0 C7 1 0.616569 0.789125 0.150192 11.00000 0.02452 0.02649 = 0.03121 0.00039 0.00051 0.00395 C8 1 0.659960 0.900845 0.197435 11.00000 0.03144 0.03364 = 0.02610 -0.00065 0.00110 0.00414 AFIX 43 H8 2 0.696490 1.046638 0.194267 11.00000 -1.20000 AFIX 0 C9 1 0.644381 0.776038 0.250763 11.00000 0.03347 0.04354 = 0.02283 -0.00786 -0.00513 0.00491 AFIX 43 H9 2 0.669326 0.827495 0.287464 11.00000 -1.20000 AFIX 0 C10 1 0.589404 0.572922 0.243682 11.00000 0.04745 0.03738 = 0.02367 0.00483 -0.00006 0.00091 AFIX 43 H10 2 0.571151 0.467620 0.275013 11.00000 -1.20000 AFIX 0 N1 3 0.577473 0.699410 0.050813 11.00000 0.03411 0.02514 = 0.02494 -0.00126 -0.00196 -0.00357 O1 4 0.716352 1.026089 -0.117790 11.00000 0.03744 0.05991 = 0.03252 -0.00252 0.00500 0.00156 H1O 2 0.737584 0.879006 -0.119253 11.00000 -1.50000 S1 5 0.556985 0.528640 0.172369 11.00000 0.04467 0.03573 = 0.02652 0.00182 0.00242 -0.00695 HKLF 4 1.0 0.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 REM 2007may0014 in P2(1)/c New: Pbca REM R1 = 0.1062 for 1065 Fo > 4sig(Fo) and 0.2077 for all 1999 data REM 121 parameters refined using 1 restraints END WGHT 0.0000 10.5269 REM Highest difference peak 0.536, deepest hole -0.402, 1-sigma level 0.107 Q1 1 0.6370 1.2749 -0.1024 11.00000 0.05 0.54 Q2 1 0.6624 1.0904 0.2017 11.00000 0.05 0.40 Q3 1 0.4555 0.7896 -0.1082 11.00000 0.05 0.39 Q4 1 0.5536 0.5447 -0.0419 11.00000 0.05 0.39 Q5 1 0.6198 1.0935 -0.0144 11.00000 0.05 0.39