TITL 2009lsh070 in P2(1)/c CELL 0.71073 10.5164 9.8032 10.9034 90.000 95.691 90.000 ZERR 4.00 0.0003 0.0003 0.0002 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 48 68 4 8 MERG 2 OMIT -3.00 55.00 OMIT 1 2 1 OMIT 2 1 2 DFIX 0.88 0.02 N1 H1N EQIV $1 -x, y-1/2, -z+5/2 HTAB N1 O1_$1 FMAP 2 PLAN 5 SIZE 0.28 0.38 0.44 ACTA HTAB 2.00000 BOND $H L.S. 8 TEMP -153.00 WGHT 0.045100 0.354700 FVAR 1.30562 C1 1 0.112703 0.074651 1.106904 11.00000 0.01700 0.01458 = 0.01990 -0.00274 0.00209 -0.00224 C2 1 0.102772 0.189478 1.031744 11.00000 0.01717 0.01693 = 0.02456 -0.00044 0.00079 0.00216 AFIX 43 H2 2 0.032242 0.249598 1.034349 11.00000 -1.20000 AFIX 0 C3 1 0.196091 0.216819 0.952398 11.00000 0.02000 0.01530 = 0.02368 0.00348 0.00003 -0.00033 AFIX 43 H3 2 0.189006 0.295487 0.901297 11.00000 -1.20000 AFIX 0 C4 1 0.299204 0.129032 0.948206 11.00000 0.01712 0.01659 = 0.01889 -0.00084 0.00174 -0.00237 C5 1 0.308044 0.012649 1.022022 11.00000 0.02000 0.01505 = 0.02442 0.00010 0.00378 0.00201 AFIX 43 H5 2 0.377955 -0.048153 1.018660 11.00000 -1.20000 AFIX 0 C6 1 0.215377 -0.014486 1.100061 11.00000 0.02349 0.01233 = 0.02250 0.00214 0.00324 0.00076 AFIX 43 H6 2 0.221545 -0.094464 1.149494 11.00000 -1.20000 AFIX 0 C7 1 -0.057633 0.125484 1.242787 11.00000 0.01815 0.01812 = 0.02363 -0.00409 0.00156 0.00003 C8 1 -0.145806 0.057244 1.324805 11.00000 0.02693 0.02567 = 0.03323 -0.00201 0.01234 0.00054 AFIX 137 H8A 2 -0.144027 0.107186 1.402817 11.00000 -1.50000 H8B 2 -0.117672 -0.036892 1.341133 11.00000 -1.50000 H8C 2 -0.233052 0.057065 1.283796 11.00000 -1.50000 AFIX 0 C9 1 0.391925 0.263178 0.795145 11.00000 0.02538 0.01323 = 0.02270 0.00335 0.00423 0.00024 AFIX 23 H9A 2 0.387878 0.348178 0.843630 11.00000 -1.20000 H9B 2 0.314998 0.258385 0.735112 11.00000 -1.20000 AFIX 0 C10 1 0.511584 0.261750 0.728506 11.00000 0.02411 0.01630 = 0.01933 0.00042 0.00382 -0.00284 AFIX 23 H10A 2 0.587295 0.260909 0.790186 11.00000 -1.20000 H10B 2 0.514766 0.346552 0.679602 11.00000 -1.20000 AFIX 0 C11 1 0.518495 0.139785 0.643245 11.00000 0.02860 0.01690 = 0.02547 -0.00232 0.00422 -0.00138 AFIX 23 H11A 2 0.442168 0.139953 0.582299 11.00000 -1.20000 H11B 2 0.516437 0.055020 0.692363 11.00000 -1.20000 AFIX 0 C12 1 0.637953 0.139049 0.574807 11.00000 0.03607 0.02021 = 0.02154 -0.00048 0.00778 -0.00119 AFIX 137 H12A 2 0.638720 0.220610 0.522913 11.00000 -1.50000 H12B 2 0.637948 0.057366 0.522991 11.00000 -1.50000 H12C 2 0.714033 0.138700 0.634492 11.00000 -1.50000 AFIX 0 N1 3 0.021368 0.039830 1.189519 11.00000 0.02050 0.01331 = 0.02485 -0.00036 0.00595 -0.00019 O1 4 -0.059465 0.250064 1.226224 11.00000 0.02907 0.01642 = 0.03315 -0.00335 0.00644 0.00290 O2 4 0.397456 0.146504 0.875416 11.00000 0.02055 0.01837 = 0.02479 0.00732 0.00648 0.00197 H1N 2 0.018839 -0.047021 1.209392 11.00000 0.02793 HKLF 4 REM 2009lsh070 in P2(1)/c REM R1 = 0.0392 for 2149 Fo > 4sig(Fo) and 0.0487 for all 2552 data REM 142 parameters refined using 1 restraints END WGHT 0.0449 0.3562 REM Highest difference peak 0.202, deepest hole -0.209, 1-sigma level 0.040 Q1 1 0.4543 0.2626 0.7647 11.00000 0.05 0.20 Q2 1 -0.1008 0.0893 1.2877 11.00000 0.05 0.20 Q3 1 0.1738 0.0489 1.1196 11.00000 0.05 0.19 Q4 1 0.1185 0.1391 1.0797 11.00000 0.05 0.19 Q5 1 0.2580 0.1854 0.9639 11.00000 0.05 0.19