TITL neal054_d.res in P2(1) REM Old TITL neal054 in P2(1) REM SHELXT solution in P2(1) REM R1 0.098, Rweak 0.039, Alpha 0.221, Orientation as input REM Flack x = 0.134 ( 0.017 ) from Parsons' quotients REM Formula found by SHELXT: C18 N4 O6 I CELL 1.54178 6.252 11.7415 13.0366 90 96.74 90 ZERR 2 0.0004 0.0007 0.0007 0 0.002 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O I UNIT 34 46 4 8 2 L.S. 20 PLAN 5 SIZE 0.028 0.099 0.172 TEMP -173.15 CONF BOND $H LIST 6 fmap 2 MORE -1 WGHT 0.0993 0.2501 FVAR 0.57939 REM REM REM I1 5 1.07196 0.20812 -0.02950 11.00000 0.04176 0.03809 0.02668 = -0.00942 0.00154 0.00789 O3 4 0.59811 0.42745 0.56120 11.00000 0.02070 0.01431 0.02327 = -0.00211 0.00588 0.00671 N1 3 0.07755 0.76993 0.48961 11.00000 0.01986 0.01365 0.02591 = -0.00585 0.00580 -0.00092 AFIX 43 H1 2 0.17724 0.82319 0.49376 11.00000 -1.20000 AFIX 0 O1 4 -0.00697 0.58851 0.43809 11.00000 0.01902 0.02163 0.04280 = -0.00757 0.00253 -0.00169 O2 4 0.44227 0.59315 0.60556 11.00000 0.02683 0.01394 0.01959 = -0.00157 0.00375 0.00561 O4 4 0.47990 0.55059 0.16913 11.00000 0.03164 0.03542 0.01580 = -0.00421 0.00287 0.00112 C5 1 0.52188 0.58775 0.27369 11.00000 0.02898 0.01859 0.01371 = 0.00057 0.00518 -0.00835 AFIX 13 H5 2 0.65964 0.63179 0.28382 11.00000 -1.20000 AFIX 0 C4 1 0.33709 0.66248 0.29424 11.00000 0.02192 0.02416 0.02135 = -0.00058 -0.00289 0.00111 AFIX 23 H4a 2 0.19856 0.63120 0.26153 11.00000 -1.20000 H4b 2 0.35527 0.74066 0.26817 11.00000 -1.20000 AFIX 0 C8 1 0.45371 0.56479 0.71648 11.00000 0.03464 0.02670 0.01435 = -0.00685 0.00633 -0.00153 C9 1 0.68293 0.54493 0.76323 11.00000 0.04118 0.03005 0.02599 = -0.00303 -0.00130 -0.00118 AFIX 137 H9a 2 0.73732 0.47471 0.73498 11.00000 -1.50000 H9b 2 0.68776 0.53789 0.83837 11.00000 -1.50000 H9c 2 0.77267 0.60928 0.74672 11.00000 -1.50000 AFIX 0 C11 1 0.35823 0.67004 0.75923 11.00000 0.06490 0.03612 0.03381 = -0.00971 0.01444 0.01221 AFIX 137 H11a 2 0.45215 0.73542 0.75100 11.00000 -1.50000 H11b 2 0.34493 0.65877 0.83269 11.00000 -1.50000 H11c 2 0.21552 0.68436 0.72178 11.00000 -1.50000 AFIX 0 N2 3 0.44910 0.55151 0.44105 11.00000 0.01624 0.01825 0.01594 = -0.00286 0.00620 0.00246 C7 1 0.50458 0.51719 0.53916 11.00000 0.00815 0.01084 0.02446 = -0.00856 0.00384 -0.00468 C16 1 0.83072 0.45691 0.17594 11.00000 0.02618 0.02789 0.02273 = -0.00722 0.00537 -0.00734 AFIX 43 H16 2 0.88363 0.49339 0.23888 11.00000 -1.20000 AFIX 0 C10 1 0.30929 0.46070 0.72988 11.00000 0.03148 0.04035 0.02530 = 0.00414 0.01532 0.00447 AFIX 137 H10a 2 0.17359 0.46863 0.68452 11.00000 -1.50000 H10b 2 0.27920 0.45607 0.80187 11.00000 -1.50000 H10c 2 0.38325 0.39123 0.71179 11.00000 -1.50000 AFIX 0 C2 1 0.11982 0.66949 0.44973 11.00000 0.01256 0.01051 0.02829 = 0.00374 -0.00012 -0.00552 C12 1 0.54802 0.42431 0.03778 11.00000 0.04104 0.03305 0.01680 = 0.00365 -0.00021 -0.00369 AFIX 43 H12 2 0.40688 0.44016 0.00558 11.00000 -1.20000 AFIX 0 C14 1 0.88235 0.33052 0.03814 11.00000 0.02370 0.02912 0.03127 = -0.00163 0.01110 0.00646 C6 1 0.52482 0.49490 0.35317 11.00000 0.02334 0.01541 0.01853 = -0.00343 0.01015 0.00241 AFIX 23 H6a 2 0.42767 0.43167 0.32814 11.00000 -1.20000 H6b 2 0.67222 0.46457 0.37109 11.00000 -1.20000 AFIX 0 C13 1 0.67563 0.34995 -0.00663 11.00000 0.03526 0.03397 0.01464 = -0.00775 0.00643 -0.00328 AFIX 43 H13 2 0.62213 0.31147 -0.06846 11.00000 -1.20000 AFIX 0 C1 1 -0.12443 0.79449 0.52604 11.00000 0.01975 0.01739 0.06122 = 0.00006 0.01360 0.00085 AFIX 137 H1a 2 -0.23964 0.79047 0.46830 11.00000 -1.50000 H1b 2 -0.12012 0.87115 0.55596 11.00000 -1.50000 H1c 2 -0.15197 0.73870 0.57884 11.00000 -1.50000 AFIX 0 C15 1 0.96343 0.38314 0.13046 11.00000 0.02955 0.02634 0.02203 = 0.00010 0.00363 -0.01003 AFIX 43 H15 2 1.10618 0.36862 0.16124 11.00000 -1.20000 AFIX 0 C3 1 0.34695 0.66144 0.41329 11.00000 0.01426 0.01128 0.02656 = -0.00252 0.00026 0.00124 AFIX 13 H3 2 0.44001 0.72512 0.44364 11.00000 -1.20000 AFIX 0 C17 1 0.62558 0.47867 0.13271 11.00000 0.02942 0.02367 0.01567 = -0.00096 0.00533 -0.00238 HKLF 4 END