TITL s93 in P2(1) CELL 0.71073 8.1183 5.9280 9.0398 90.000 113.000 90.000 ZERR 1.00 0.0007 0.0005 0.0007 0.000 0.007 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H O UNIT 16 24 8 SHEL 7 0.84 TEMP -153 SIZE 0.2 0.1 0.1 ACTA FMAP 2 PLAN 20 BOND L.S. 4 WGHT 0.022700 EXTI 0.048164 FVAR 0.57207 H2B 2 0.668342 -0.180365 0.944737 11.00000 0.04957 H2C 2 0.491678 -0.061899 0.954180 11.00000 0.03451 H4 2 0.685451 0.511966 0.740551 11.00000 0.02588 H5 2 0.640256 0.267629 0.526895 11.00000 0.01745 H6 2 0.939338 0.019831 0.594881 11.00000 0.01982 H7A 2 0.924460 0.657482 0.691935 11.00000 0.01771 H7B 2 1.123266 0.567853 0.776234 11.00000 0.03475 H8 2 0.999103 0.431731 0.955210 11.00000 0.02401 MOLE 1 C1 1 0.378332 0.186464 0.685489 11.00000 0.01836 0.02878 = 0.02690 -0.00297 0.00902 -0.00113 C2 1 0.549006 -0.116809 0.877994 11.00000 0.02694 0.02681 = 0.02384 -0.00114 0.01285 -0.00237 C3 1 0.557490 0.078079 0.776939 11.00000 0.02039 0.02464 = 0.01674 -0.00512 0.00961 -0.00071 C4 1 0.745287 0.365520 0.775283 11.00000 0.02178 0.01949 = 0.02466 -0.00001 0.01230 0.00036 C5 1 0.717516 0.203415 0.633212 11.00000 0.02203 0.01729 = 0.01864 0.00187 0.00875 -0.00204 C6 1 0.910957 0.164921 0.653747 11.00000 0.02052 0.02209 = 0.01901 0.00298 0.01185 -0.00301 C7 1 1.000333 0.526874 0.732953 11.00000 0.02694 0.01969 = 0.03333 -0.00072 0.01382 -0.00351 C8 1 0.947111 0.388099 0.848208 11.00000 0.02137 0.02094 = 0.01946 -0.00618 0.00777 -0.00128 O1 3 0.680826 0.241047 0.876436 11.00000 0.02131 0.02890 = 0.01844 -0.00533 0.00981 -0.00371 O2 3 0.640583 0.005831 0.669958 11.00000 0.02312 0.02070 = 0.01938 -0.00284 0.01302 -0.00280 O3 3 1.006385 0.165047 0.822529 11.00000 0.02056 0.02185 = 0.01941 0.00013 0.00802 0.00322 O4 3 0.966750 0.369183 0.601239 11.00000 0.02630 0.01972 = 0.02251 0.00279 0.01160 -0.00015 MOLE 0 H1A 2 0.387939 0.312024 0.620639 11.00000 0.03595 H1B 2 0.326173 0.237880 0.770997 11.00000 0.03072 H1C 2 0.298907 0.078616 0.622772 11.00000 0.02750 H2A 2 0.477741 -0.225420 0.810158 11.00000 0.01955 HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 REM s93 in P2(1) REM R1 = 0.0374 for 1063 Fo > 4sig(Fo) and 0.0609 for all 1360 data REM 158 parameters refined using 1 restraints END WGHT 0.0188 0.0000 REM Highest difference peak 0.178, deepest hole -0.184, 1-sigma level 0.044 Q1 1 0.2367 0.2676 0.8284 11.00000 0.05 0.18 Q2 1 0.4066 0.3841 0.8564 11.00000 0.05 0.17 Q3 1 0.4022 0.1870 0.8801 11.00000 0.05 0.16 Q4 1 0.2828 0.0076 0.8473 11.00000 0.05 0.15 Q5 1 0.3208 0.3326 0.7247 11.00000 0.05 0.15 Q6 1 0.9586 -0.0065 0.8559 11.00000 0.05 0.15 Q7 1 0.3250 -0.1260 0.5955 11.00000 0.05 0.14 Q8 1 0.6512 0.3298 0.9021 11.00000 0.05 0.14 Q9 1 0.7461 0.0122 0.8434 11.00000 0.05 0.14 Q10 1 0.6165 0.1742 0.8253 11.00000 0.05 0.14 Q11 1 0.6540 0.3954 0.6472 11.00000 0.05 0.14 Q12 1 0.8201 -0.0870 0.7599 11.00000 0.05 0.14 Q13 1 0.1942 0.2882 0.6974 11.00000 0.05 0.14 Q14 1 0.4643 -0.1788 1.0506 11.00000 0.05 0.14 Q15 1 0.7403 0.1263 0.8209 11.00000 0.05 0.14 Q16 1 0.7923 0.5769 0.7086 11.00000 0.05 0.13 Q17 1 0.8588 0.4010 0.8391 11.00000 0.05 0.13 Q18 1 0.6898 0.5516 0.6331 11.00000 0.05 0.13 Q19 1 0.4976 0.2832 0.8396 11.00000 0.05 0.13 Q20 1 1.1036 -0.0200 0.9184 11.00000 0.05 0.13