TITL neal054 in P2(1)
CELL 1.54178 6.2572 11.763 13.0387 90 96.6572 90
ZERR 2 0.0005 0.0009 0.001 0 0.0027 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  30
SIZE 0.028 0.099 0.172
TEMP -173.15
CONF
BOND $H
LIST 6
MORE -1
fmap 2
ACTA 
WGHT 0.0522 1.0934
FVAR 0.17752
REM <olex2.extras>
REM <HklSrc "%./neal054.hkl">
REM </olex2.extras>

I1    5     1.07140  0.20810 -0.02957  11.00000  0.05034  0.04733  0.03001 =
 -0.01120 -0.00010  0.00966 
O1    4    -0.00416  0.58955  0.43818  11.00000  0.02615  0.02643  0.05111 =
 -0.00360  0.00350 -0.00321 
O2    4     0.44225  0.59324  0.60549  11.00000  0.03306  0.01865  0.02023 =
 -0.00324  0.00448  0.00713 
O3    4     0.59559  0.42702  0.56160  11.00000  0.02790  0.01522  0.02685 =
 -0.00040  0.00758  0.00440 
O4    4     0.48098  0.55008  0.16942  11.00000  0.03379  0.04194  0.02025 =
 -0.00204  0.00215  0.00231 
N1    3     0.07941  0.77008  0.48851  11.00000  0.02037  0.01767  0.03777 =
 -0.00070  0.00597 -0.00088 
H1    2     0.14899  0.81540  0.48779  11.00000  0.01464 
N2    3     0.44968  0.55230  0.44097  11.00000  0.02303  0.01584  0.02195 =
 -0.00319  0.00440  0.00191 
C1    1    -0.12451  0.79573  0.52624  11.00000  0.02689  0.02825  0.06497 =
 0.00209  0.01218  0.00223 
AFIX 137
H1a   2    -0.11625  0.87057  0.55948  11.00000 -1.50000 
H1b   2    -0.15577  0.73783  0.57645  11.00000 -1.50000 
H1c   2    -0.23917  0.79611  0.46827  11.00000 -1.50000 
AFIX 0
C2    1     0.12200  0.66948  0.44870  11.00000  0.01709  0.01613  0.03226 =
 0.00477 -0.00122 -0.00300 
C3    1     0.34649  0.66167  0.41317  11.00000  0.01960  0.01763  0.02414 =
 0.00029 -0.00052  0.00061 
H3    2     0.43139  0.72823  0.44095  11.00000  0.01146 
C4    1     0.33876  0.66310  0.29555  11.00000  0.03518  0.02150  0.02660 =
 0.00410 -0.00082 -0.00091 
H4a   2     0.34138  0.73362  0.26999  11.00000  0.01525 
H4b   2     0.22022  0.62254  0.27716  11.00000  0.02311 
C5    1     0.52327  0.58834  0.27346  11.00000  0.02890  0.03126  0.01779 =
 0.00122  0.00318 -0.00641 
H5    2     0.65483  0.63729  0.27984  11.00000  0.03689 
C6    1     0.52440  0.49430  0.35348  11.00000  0.02662  0.02058  0.02072 =
 -0.00242  0.00810 -0.00450 
H6a   2     0.40892  0.43485  0.32569  11.00000  0.02876 
H6b   2     0.67065  0.46713  0.36813  11.00000  0.05313 
C7    1     0.50351  0.51670  0.53849  11.00000  0.01839  0.01608  0.02508 =
 -0.00534  0.00445 -0.00284 
C8    1     0.45224  0.56486  0.71663  11.00000  0.04359  0.03136  0.01870 =
 -0.00372  0.00794  0.00350 
C9    1     0.68328  0.54612  0.76294  11.00000  0.04935  0.04202  0.02508 =
 0.00113 -0.00509 -0.00114 
AFIX 137
H9a   2     0.73742  0.47535  0.73583  11.00000 -1.50000 
H9b   2     0.68953  0.54095  0.83824  11.00000 -1.50000 
H9c   2     0.77215  0.60994  0.74465  11.00000 -1.50000 
AFIX 0
C10   1     0.30825  0.46215  0.72957  11.00000  0.04725  0.04308  0.03533 =
 0.00789  0.02378  0.00274 
AFIX 137
H10a  2     0.16909  0.47297  0.68786  11.00000 -1.50000 
H10b  2     0.28602  0.45428  0.80241  11.00000 -1.50000 
H10c  2     0.37728  0.39333  0.70675  11.00000 -1.50000 
AFIX 0
C11   1     0.35688  0.67038  0.75908  11.00000  0.08078  0.04280  0.03443 =
 -0.01016  0.02068  0.01592 
AFIX 137
H11a  2     0.44306  0.73673  0.74440  11.00000 -1.50000 
H11b  2     0.35678  0.66253  0.83390  11.00000 -1.50000 
H11c  2     0.20891  0.68038  0.72649  11.00000 -1.50000 
AFIX 0
C12   1     0.54818  0.42475  0.03891  11.00000  0.03959  0.04415  0.02119 =
 0.00230  0.00045 -0.00312 
H12   2     0.39563  0.43592  0.01953  11.00000  0.07262 
C13   1     0.67628  0.34973 -0.00640  11.00000  0.04318  0.04930  0.01689 =
 -0.00532  0.00047 -0.00156 
H13   2     0.62166  0.31263 -0.05751  11.00000  0.02343 
C14   1     0.88432  0.32906  0.03821  11.00000  0.04311  0.03080  0.02474 =
 -0.00346  0.01069  0.00353 
C15   1     0.96416  0.38279  0.12965  11.00000  0.02951  0.03200  0.02398 =
 0.00094  0.00237 -0.00475 
H15   2     1.08980  0.36569  0.16093  11.00000  0.02493 
C16   1     0.83246  0.45663  0.17644  11.00000  0.03567  0.03376  0.02207 =
 -0.00103  0.00714 -0.00808 
H16   2     0.87693  0.49653  0.23491  11.00000  0.02863 
C17   1     0.62577  0.47845  0.13209  11.00000  0.03201  0.03666  0.02097 =
 0.00340  0.00673 -0.00860 
HKLF 4

END
