TITL s92 in P2(1) CELL 0.71073 5.9385 13.0338 10.4518 90.000 104.583 90.000 ZERR 2.00 0.0008 0.0019 0.0016 0.000 0.006 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O UNIT 34 42 2 6 MERG 4 OMIT -3.00 55.00 FMAP 2 PLAN 5 SIZE 0.01 0.06 0.12 ACTA BOND $H L.S. 12 TEMP -153.00 WGHT 0.090300 0.165500 EXTI 0.179128 FVAR 0.95082 C2 1 0.356514 0.672179 0.320620 11.00000 0.02535 0.02707 = 0.01419 -0.00264 0.00345 0.00121 AFIX 13 H2 2 0.529144 0.668643 0.334180 11.00000 -1.20000 AFIX 0 C4 1 0.059072 0.557756 0.190431 11.00000 0.02843 0.02474 = 0.01683 -0.00074 0.00578 0.00097 AFIX 13 H4 2 -0.099982 0.586505 0.152856 11.00000 -1.20000 AFIX 0 C5 1 0.102316 0.541073 0.340615 11.00000 0.02847 0.02845 = 0.02605 0.00227 0.00748 0.00137 C6 1 0.284566 0.782621 0.349647 11.00000 0.02412 0.02167 = 0.01961 -0.00410 0.00270 -0.00156 C7 1 0.350867 0.858839 0.252589 11.00000 0.03835 0.01445 = 0.02891 -0.00026 0.00663 -0.00591 AFIX 137 H7A 2 0.323092 0.929096 0.278321 11.00000 -1.50000 H7B 2 0.255907 0.845395 0.162952 11.00000 -1.50000 H7C 2 0.515791 0.850525 0.254737 11.00000 -1.50000 AFIX 0 C8 1 0.419851 0.811344 0.491914 11.00000 0.03352 0.03392 = 0.02281 -0.01112 -0.00347 -0.00349 AFIX 137 H8A 2 0.376267 0.764403 0.554893 11.00000 -1.50000 H8B 2 0.381576 0.881874 0.511196 11.00000 -1.50000 H8C 2 0.587377 0.805945 0.499741 11.00000 -1.50000 AFIX 0 C9 1 0.022404 0.789802 0.339902 11.00000 0.02779 0.02585 = 0.02410 -0.00749 0.00225 0.00206 AFIX 137 H9A 2 -0.065188 0.770682 0.250539 11.00000 -1.50000 H9B 2 -0.017085 0.860263 0.358739 11.00000 -1.50000 H9C 2 -0.017646 0.743041 0.404217 11.00000 -1.50000 AFIX 0 C10 1 0.352528 0.646090 0.087566 11.00000 0.02134 0.01828 = 0.01446 -0.00330 0.00206 0.00266 C11 1 0.214771 0.628649 -0.052344 11.00000 0.02207 0.01857 = 0.01640 -0.00110 0.00105 -0.00482 C12 1 0.326423 0.586078 -0.143311 11.00000 0.02607 0.02528 = 0.01641 0.00395 0.00277 -0.00040 AFIX 43 H12 2 0.482897 0.563120 -0.114693 11.00000 -1.20000 AFIX 0 C13 1 0.206526 0.577670 -0.275820 11.00000 0.04339 0.02382 = 0.01476 -0.00142 0.00989 -0.00320 AFIX 43 H13 2 0.280365 0.548122 -0.337751 11.00000 -1.20000 AFIX 0 C14 1 -0.021516 0.612635 -0.317221 11.00000 0.03751 0.03246 = 0.01764 0.00471 0.00215 -0.00489 AFIX 43 H14 2 -0.103060 0.606635 -0.407596 11.00000 -1.20000 AFIX 0 C15 1 -0.130476 0.655943 -0.228361 11.00000 0.02451 0.02465 = 0.01938 0.00140 -0.00253 0.00101 AFIX 43 H15 2 -0.285210 0.680809 -0.258288 11.00000 -1.20000 AFIX 0 C16 1 -0.014649 0.663483 -0.094502 11.00000 0.02582 0.01999 = 0.01878 0.00076 0.00688 -0.00092 AFIX 43 H16 2 -0.090916 0.691922 -0.032989 11.00000 -1.20000 AFIX 0 C17 1 0.086365 0.453532 0.126213 11.00000 0.03082 0.01828 = 0.01955 -0.00172 0.00499 -0.00389 AFIX 23 H17A 2 -0.020391 0.403484 0.151324 11.00000 -1.20000 H17B 2 0.038291 0.461449 0.028916 11.00000 -1.20000 AFIX 0 C18 1 0.326477 0.411213 0.163970 11.00000 0.03126 0.01608 = 0.03146 0.00096 0.00126 -0.00015 AFIX 43 H18 2 0.406323 0.413532 0.254926 11.00000 -1.20000 AFIX 0 C19 1 0.438639 0.370511 0.081487 11.00000 0.03579 0.02513 = 0.05647 -0.00553 0.01799 -0.00272 AFIX 93 H19A 2 0.365239 0.366667 -0.010313 11.00000 -1.20000 H19B 2 0.592415 0.345187 0.114179 11.00000 -1.20000 AFIX 0 N3 3 0.239761 0.635345 0.186163 11.00000 0.02477 0.01831 = 0.01528 -0.00099 0.00200 -0.00132 O1 4 0.283671 0.599193 0.406585 11.00000 0.04401 0.02515 = 0.01603 -0.00084 0.00576 -0.00037 O2 4 -0.002943 0.483886 0.394721 11.00000 0.06930 0.04275 = 0.03032 -0.00363 0.02858 -0.02050 O3 4 0.556143 0.676660 0.110294 11.00000 0.02431 0.02347 = 0.02193 -0.00123 0.00503 0.00282 HKLF 4 REM s92 in P2(1) REM R1 = 0.0735 for 1232 Fo > 4sig(Fo) and 0.0907 for all 1489 data REM 194 parameters refined using 1 restraints END WGHT 0.0806 0.4771 REM Highest difference peak 0.299, deepest hole -0.323, 1-sigma level 0.082 Q1 1 -0.2365 0.4764 0.1809 11.00000 0.05 0.30 Q2 1 0.6450 0.8806 0.2182 11.00000 0.05 0.29 Q3 1 0.1883 0.4017 0.0492 11.00000 0.05 0.27 Q4 1 0.5662 0.3364 0.0189 11.00000 0.05 0.26 Q5 1 0.7102 0.8623 0.2608 11.00000 0.05 0.26