TITL neal054_c.res in P2 REM Old TITL neal054 in P2(1) REM SHELXT solution in P2 REM R1 0.217, Rweak 0.103, Alpha 0.144, Orientation as input REM Flack x = 0.379 ( 0.020 ) from Parsons' quotients REM Formula found by SHELXT: C47 N33 O11 I3 CELL 1.54178 6.2520 11.7415 13.0366 90.000 96.740 90.000 ZERR 2.000 0.0004 0.0007 0.0007 0.000 0.002 0.000 LATT -1 SYMM -X, Y, -Z SFAC C H N O I UNIT 34 46 4 8 2 TEMP -173.15 SIZE 0.028 0.099 0.172 L.S. 10 BOND $H LIST 6 FMAP 2 PLAN 20 I001 5 1.00000 0.90402 0.50000 10.50000 0.02026 106.30 I002 5 0.85717 0.40039 0.55968 11.00000 0.08068 36.53 O003 4 1.00000 0.46680 0.00000 10.50000 0.03221 19.31 N004 3 0.59706 0.24081 0.30027 11.00000 0.01555 13.99 O005 4 0.24485 0.15574 0.27996 11.00000 0.04638 10.96 O006 4 0.91110 0.28248 -0.02772 11.00000 0.03527 9.74 N007 3 0.67485 0.63412 0.04040 11.00000 0.02600 9.51 O008 4 0.94100 0.82130 0.07066 11.00000 0.08308 9.50 N009 3 0.49266 0.12180 -0.09025 11.00000 0.03020 9.24 N00A 3 0.52017 0.78548 0.07780 11.00000 0.02983 9.21 N00B 3 0.63750 0.28797 -0.13069 11.00000 0.02743 8.67 N00C 3 0.38314 0.67759 0.18111 11.00000 0.04687 8.63 O00D 4 0.84010 0.96695 0.02989 11.00000 0.03911 8.13 N00E 3 0.62627 0.17154 -0.08689 11.00000 0.07866 7.87 N00F 3 0.65528 0.21798 0.01818 11.00000 0.05534 7.71 N00G 3 0.40383 0.78496 0.24345 11.00000 0.03045 7.59 N00H 3 0.53593 0.05608 -0.10257 11.00000 0.05213 7.39 N00I 3 1.00000 0.52520 0.50000 10.50000 0.01760 7.30 N00J 3 0.70798 0.33632 0.15869 11.00000 0.04113 6.97 N00K 3 0.59857 0.87851 0.25688 11.00000 0.04588 6.92 N00L 3 0.77400 0.03072 0.56216 11.00000 0.04790 6.80 N00M 3 0.74034 0.45371 0.05007 11.00000 0.06134 6.52 C00N 1 0.22874 0.31878 0.30403 11.00000 0.07772 6.49 C00O 1 0.74980 0.67898 0.10517 11.00000 0.11178 6.36 C00P 1 1.00000 0.91878 0.00000 10.50000 0.07912 6.07 C00Q 1 0.54839 0.76867 0.17078 11.00000 0.02566 6.02 C00R 1 1.00000 0.99156 0.00000 10.50000 0.04118 6.00 C00S 1 0.57019 0.85031 0.13186 11.00000 0.05202 5.87 O00T 4 0.55999 0.51088 0.18598 11.00000 0.05302 5.72 C00U 1 0.52471 0.66674 0.33807 11.00000 0.09532 5.72 C00V 1 0.38086 0.20963 0.26385 11.00000 0.06740 5.51 C00W 1 0.61535 0.55192 0.03488 11.00000 0.03479 5.26 C00X 1 0.83700 0.29675 0.06816 11.00000 0.02383 5.16 C00Y 1 0.66510 0.00844 0.45871 11.00000 0.13522 4.98 C00Z 1 0.55480 0.34097 0.22611 11.00000 0.05810 4.97 C010 1 0.61722 0.71524 0.01635 11.00000 0.02482 4.96 C011 1 0.67925 0.16491 0.48931 11.00000 0.05889 4.96 N012 3 0.44977 0.06787 0.35407 11.00000 0.03091 4.88 C013 1 0.77431 0.56115 0.46349 11.00000 0.04396 4.86 C014 1 0.68938 0.66774 0.60305 11.00000 0.03332 4.75 C015 1 0.52845 0.09906 0.47936 11.00000 0.08822 4.61 N016 3 0.58087 0.70166 0.42215 11.00000 0.06887 4.53 C017 1 0.41338 0.20666 0.32125 11.00000 0.08363 4.52 C018 1 0.77941 0.82991 0.59150 11.00000 0.04784 4.46 C019 1 0.50000 0.05678 0.00000 10.50000 0.08711 4.43 C01A 1 0.51329 0.90669 0.27614 11.00000 0.08621 4.32 C01B 1 0.94416 0.57650 0.49923 11.00000 0.06006 4.14 C01C 1 0.61334 0.61953 0.52226 11.00000 0.04726 4.12 C01D 1 0.87471 0.72886 0.67256 11.00000 0.07096 4.11 C01E 1 0.58345 0.75319 0.51753 11.00000 0.04933 4.07 HKLF 4 END