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 <olex2.extras>
REM <HklSrc "%./neal054.hkl">
REM </olex2.extras>

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
