TITL s92 in Pbcn CELL 0.71069 22.689 10.283 6.571 90.00 90.00 90.00 ZERR 8 0 0 0 0 0 0 LATT 1 SYMM 0.5-X, 0.5-Y, 0.5+Z SYMM -X, Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H N O CL UNIT 64 64 8 8 8 L.S. 4 ACTA CONF FMAP 2 PLAN 10 WGHT 0.029300 FVAR 1.80787 CL1 5 0.426876 0.318031 0.121183 11.00000 0.03048 0.03512 = 0.03091 0.00365 0.00419 0.00320 O1 4 0.301676 0.448533 0.419117 11.00000 0.02901 0.01929 = 0.05314 0.00389 0.01207 0.00738 AFIX 147 H1 2 0.272820 0.437897 0.492384 11.00000 -1.50000 AFIX 0 N1 3 0.285388 0.163855 0.189796 11.00000 0.03231 0.03446 = 0.03269 -0.00492 0.00195 -0.00309 C1 1 0.400358 0.366990 0.360974 11.00000 0.02474 0.01927 = 0.02675 0.00110 -0.00034 -0.00505 AFIX 13 H1A 2 0.407448 0.460348 0.378277 11.00000 -1.20000 AFIX 0 C2 1 0.423390 0.292900 0.553524 11.00000 0.02366 0.02072 = 0.02390 0.00264 -0.00198 -0.00144 AFIX 13 H2 2 0.450438 0.342705 0.639813 11.00000 -1.20000 AFIX 0 C3 1 0.358120 0.287592 0.631019 11.00000 0.03168 0.01920 = 0.01765 -0.00552 -0.00073 -0.00103 AFIX 13 H3 2 0.350106 0.349085 0.741549 11.00000 -1.20000 AFIX 0 C4 1 0.336484 0.336012 0.421519 11.00000 0.02438 0.01548 = 0.03146 -0.00489 0.00185 0.00068 C5 1 0.307791 0.237989 0.291544 11.00000 0.02505 0.02388 = 0.02916 0.00460 -0.00062 0.00609 C6 1 0.345754 0.147261 0.688776 11.00000 0.03343 0.02266 = 0.03290 0.00330 -0.00019 -0.00494 AFIX 23 H6A 2 0.343954 0.136654 0.835327 11.00000 -1.20000 H6B 2 0.309129 0.116952 0.629203 11.00000 -1.20000 AFIX 0 C7 1 0.397553 0.077237 0.600826 11.00000 0.03940 0.02109 = 0.02816 0.00245 -0.00731 0.00200 AFIX 43 H7 2 0.400609 -0.012927 0.597490 11.00000 -1.20000 AFIX 0 C8 1 0.438624 0.155809 0.528203 11.00000 0.03467 0.03101 = 0.01883 0.00149 0.00190 0.00348 AFIX 43 H8 2 0.473317 0.127021 0.467781 11.00000 -1.20000 AFIX 0 HKLF 4 REM s92 in Pbcn REM R1 = 0.0474 for 509 Fo > 4sig(Fo) and 0.1023 for all 1166 data REM 101 parameters refined using 0 restraints END WGHT 0.0227 0.0000 REM Highest difference peak 0.376, deepest hole -0.235, 1-sigma level 0.065 Q1 1 0.4257 0.3123 0.2926 11.00000 0.05 0.38 Q2 1 0.3974 0.4550 0.1191 11.00000 0.05 0.35 Q3 1 0.4524 0.4551 0.0975 11.00000 0.05 0.31 Q4 1 0.4378 0.1650 0.3714 11.00000 0.05 0.31 Q5 1 0.4234 0.3063 0.6917 11.00000 0.05 0.28 Q6 1 0.3052 0.2236 0.4559 11.00000 0.05 0.25 Q7 1 0.4298 -0.0390 0.6129 11.00000 0.05 0.24 Q8 1 0.4237 0.3082 -0.0629 11.00000 0.05 0.24 Q9 1 0.3820 0.1742 0.7921 11.00000 0.05 0.21 Q10 1 0.4310 0.4574 0.5239 11.00000 0.05 0.21