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   6.2520  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, 1/2+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  1.07172  0.20801  0.97052 11.00000  0.03257  64.68
N002  3  0.59766  0.43055  0.56121 11.00000  0.00242  12.22
O003  4  0.08118  0.77122  0.48736 11.00000  0.03221  11.43
O004  4 -0.00710  0.58785  0.43753 11.00000  0.02798  11.15
O005  4  0.44305  0.59278  0.60425 11.00000  0.01795  10.08
O006  4  0.47990  0.54888  0.17102 11.00000  0.02658   8.83
N007  3  0.52013  0.59215  0.27537 11.00000  0.02166   8.75
O008  4  0.33739  0.65860  0.29129 11.00000  0.06623   8.35
N009  3  0.45438  0.56544  0.71739 11.00000  0.04305   7.69
O00A  4  0.68409  0.54572  0.76268 11.00000  0.06115   7.63
N00B  3  0.35099  0.75665  0.41641 11.00000  0.05367   7.15
C00C  1  0.36651  0.67034  0.75993 11.00000  0.03802   6.39
C00D  1  0.44118  0.55131  0.44047 11.00000  0.01185   6.35
C00E  1  0.50764  0.51922  0.54016 11.00000  0.02003   6.23
C00F  1  0.83571  0.45065  1.17804 11.00000  0.03420   6.20
C00G  1  0.37527  0.43500  0.86707 11.00000  0.04874   6.07
C00H  1  0.30375  0.46011  0.72467 11.00000  0.04004   6.03
C00I  1  0.12164  0.66473  0.44797 11.00000  0.01845   5.95
C00J  1  0.53613  0.42429  1.03820 11.00000  0.02905   5.31
C00K  1  0.88417  0.32861  1.03813 11.00000  0.01828   5.14
C00L  1  0.52010  0.49892  0.34912 11.00000  0.02429   4.94
C00M  1  0.04219  0.51366  0.89768 11.00000  0.17066   4.82
C00N  1  0.18161  0.55640  0.99493 11.00000  0.17973   4.68
C00O  1  0.39168  0.47493  0.97375 11.00000  0.14513   4.68
C00P  1  0.66809  0.35291  0.99510 11.00000  0.04447   4.54
C00Q  1 -0.14163  0.79199  0.52107 11.00000  0.03129   4.35
C00R  1  0.96723  0.38226  1.13323 11.00000  0.03266   3.60
C00S  1  0.30295  0.28050  0.79137 11.00000  0.23002   3.45
C00T  1  0.19341  0.43585  0.82378 11.00000  0.13199   3.42
HKLF 4
END