TITL s92 in P2(1)/c CELL 0.71073 11.754 13.880 7.205 90.00 107.18 90.00 ZERR 4.00 0.002 0.003 0.001 0.00 0.03 0.00 LATT 1 SYMM -X, .5+Y, .5-Z SFAC C H N O S UNIT 48 48 8 8 4 ACTA FMAP 2 L.S. 4 PLAN 5 WGHT 0.061600 0.112700 FVAR 0.38711 S1 5 0.23319 0.02773 0.00906 11.00000 0.01857 0.02276 = 0.02527 0.00254 0.00696 0.00155 O1 4 0.21904 -0.07562 -0.00361 11.00000 0.02316 0.02107 = 0.04098 0.00636 0.00972 -0.00034 O2 4 0.21808 0.07274 0.17972 11.00000 0.02588 0.03988 = 0.02233 0.00007 0.00759 0.00168 N1 3 0.36209 0.04621 -0.01595 11.00000 0.01899 0.02072 = 0.03095 0.00125 0.00723 0.00164 N2 3 0.52131 0.13905 -0.01937 11.00000 0.01956 0.01902 = 0.02331 0.00049 0.00596 0.00178 C1 1 -0.05043 0.14997 -0.50490 11.00000 0.02996 0.03014 = 0.02803 0.00348 -0.00106 -0.00162 C2 1 0.05609 0.11936 -0.52992 11.00000 0.03586 0.03483 = 0.02383 0.00273 0.01031 -0.00351 C3 1 0.14408 0.08236 -0.37403 11.00000 0.02527 0.02774 = 0.02818 -0.00080 0.01150 -0.00040 C4 1 0.12572 0.07880 -0.19278 11.00000 0.01983 0.01820 = 0.02333 -0.00122 0.00595 -0.00083 C5 1 0.01948 0.11034 -0.16645 11.00000 0.02273 0.02900 = 0.02717 -0.00240 0.00836 0.00247 C6 1 -0.06894 0.14529 -0.32514 11.00000 0.02328 0.03245 = 0.03377 -0.00228 0.00401 0.00417 C7 1 0.40682 0.13647 -0.01403 11.00000 0.01820 0.02329 = 0.01897 0.00183 0.00434 0.00200 C8 1 0.35225 0.22679 -0.00998 11.00000 0.02001 0.02676 = 0.01975 0.00019 0.00490 0.00320 C9 1 0.41315 0.30988 -0.01643 11.00000 0.02475 0.02301 = 0.01784 -0.00142 0.00279 0.00409 C10 1 0.53161 0.30966 -0.02609 11.00000 0.02475 0.02270 = 0.01529 -0.00058 0.00200 -0.00057 C11 1 0.58225 0.22150 -0.02525 11.00000 0.01827 0.02533 = 0.02198 -0.00060 0.00391 -0.00125 C12 1 0.59788 0.40051 -0.03549 11.00000 0.02806 0.02450 = 0.03001 -0.00177 0.00395 -0.00274 H1 2 -0.11184 0.17636 -0.61660 11.00000 0.02693 H2A 2 0.55875 0.07903 -0.01242 11.00000 0.03848 H2 2 0.06945 0.11979 -0.65594 11.00000 0.04215 H3 2 0.21416 0.05957 -0.39272 11.00000 0.02732 H5 2 0.00784 0.10702 -0.04005 11.00000 0.02553 H6 2 -0.14394 0.16972 -0.30617 11.00000 0.03860 H8 2 0.27058 0.22804 -0.00418 11.00000 0.02532 H9 2 0.37724 0.36922 -0.01211 11.00000 0.02808 H11 2 0.65918 0.21283 -0.03198 11.00000 0.02765 H12 2 0.61974 0.43490 0.08881 11.00000 0.03859 H13 2 0.66791 0.38778 -0.07742 11.00000 0.05280 H14 2 0.54959 0.44967 -0.12786 11.00000 0.03971 HKLF 4 1 0.0000 0.0000 1.0000 0.0000-1.0000 0.0000 1.0000 0.0000 0.0000 REM s92 in P2(1)/c REM R1 = 0.0396 for 1596 Fo > 4sig(Fo) and 0.0527 for all 1983 data REM 202 parameters refined using 0 restraints END WGHT 0.0616 0.1127 Q1 1 0.2072 -0.0205 0.1641 11.00000 0.05 0.24 Q2 1 0.2230 -0.1197 0.1771 11.00000 0.05 0.21 Q3 1 0.1123 -0.0336 -0.2049 11.00000 0.05 0.20 Q4 1 0.2107 0.1319 -0.0038 11.00000 0.05 0.20 Q5 1 0.7048 0.2058 -0.0227 11.00000 0.05 0.19