TITL neal054_a.res in P2/m         
REM Old TITL neal054 in P2(1)

REM SHELXT solution in P2/m         
REM R1 0.253,  Rweak 0.124,  Alpha 0.136,  Orientation as input
REM Formula found by SHELXT:  C56 N26 O12 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  0.50000  0.50000 10.25000  0.01769 114.20
I002  5  0.14339  1.00000  0.44101 10.50000  0.08688  40.56
N003  3  0.00000  0.95467  1.00000 10.50000  0.06624  13.19
O004  4  0.41586  0.85179  0.70149 11.00000  0.07681   9.30
N005  3  0.50729  0.61644  0.92385 11.00000  0.10956   9.09
N006  3  0.33145  0.77725  0.93539 11.00000  0.10889   8.60
N007  3  0.74983  0.75380  0.72403 11.00000  0.06974   8.43
O008  4  0.09367  0.62202  0.89219 11.00000  0.17512   7.77
N009  3  0.64593  0.71921  0.82609 11.00000  0.10259   7.59
C00A  1  0.06951  0.88377  1.01808 11.00000  0.06367   7.44
C00B  1  0.46454  0.72307  0.91045 11.00000  0.05056   7.15
N00C  3  0.17704  0.92248  0.95918 11.00000  0.13031   6.87
O00D  4  0.83083  0.61355  0.59915 11.00000  0.11676   6.77
C00E  1  0.71703  0.75825  0.93042 11.00000  0.11799   6.63
C00F  1  0.62410  0.88204  0.86314 11.00000  0.04981   6.40
C00G  1  0.16670  0.58299  0.99502 11.00000  0.10039   6.26
C00H  1  0.41651  0.88556  0.79220 11.00000  0.09808   5.87
C00I  1  0.53788  0.67952  0.63976 11.00000  0.09314   5.85
N00J  3  0.39444  0.50000  0.76128 11.00000  0.15043   5.70
C00K  1  0.23068  0.92564  0.83826 11.00000  0.13821   5.51
C00L  1  0.42002  0.70930  0.57275 11.00000  0.18451   5.37
C00M  1  0.91905  0.64640  0.66553 11.00000  0.09800   5.35
C00N  1  0.46525  0.63084  0.81395 11.00000  0.07733   5.32
C00O  1  0.64261  0.55135  0.77683 11.00000  0.12080   5.18
C00P  1  0.38324  0.80492  0.48012 11.00000  0.13907   5.06
C00Q  1  0.35017  0.67944  0.97680 11.00000  0.11853   4.87
HKLF 4
END