TITL xray072_a.res in P2(1)/m
REM Old TITL
REM SHELXT solution in P2(1)/m
REM R1 0.232, Rweak 0.011, Alpha 0.022, Orientation as input
REM Formula found by SHELXT: C9 I
CELL 1.54178 8.0879 7.0547 8.2312 90 103.02 90
ZERR 2 0.0006 0.0005 0.0006 0 0.002 0
LATT 1
SYMM -X,0.5+Y,-Z
SFAC C H I
UNIT 18 22 2

L.S. 20
PLAN  20
SIZE 0.103 0.186 0.241
TEMP -73.15
CONF
BOND $H
list 4
MORE -1
fmap 2
acta 
OMIT 1 0 0
OMIT 1 0 1
OMIT -1 0 2
OMIT 1 1 3
OMIT 0 3 2
OMIT 2 0 2
OMIT 2 1 0
OMIT -2 0 2
OMIT 3 0 0
WGHT 0.1078 0.5447
FVAR 0.59204
REM <olex2.extras>
REM <HklSrc "%./xray072.hkl">
REM </olex2.extras>

PART 1
I1    3     0.35353  0.25000  0.14389  10.50000  0.05055  0.03961  0.04504 =
 0.00000 -0.02340 -0.00000 
C1    1     0.52942  0.25000  0.51231  10.50000  0.02383  0.02343  0.03456 =
 0.00000  0.00652 -0.00000 
C2    1     0.66876  0.25000  0.64600  10.50000  0.02756  0.02702  0.02706 =
 0.00000  0.00904 -0.00000 
AFIX 43
H2    2     0.65084  0.25000  0.75616  10.50000 -1.20000 
AFIX 0
C3    1     0.83539  0.25000  0.62315  10.50000  0.01354  0.03699  0.02337 =
 0.00000 -0.00927 -0.00000 
C4    1     0.85909  0.25000  0.46175  10.50000  0.02135  0.02983  0.03269 =
 0.00000  0.00802 -0.00000 
AFIX 43
H4    2     0.97166  0.25000  0.44536  10.50000 -1.20000 
AFIX 0
C5    1     0.72588  0.25000  0.32410  10.50000  0.03972  0.02602  0.02840 =
 0.00000  0.01210  0.00000 
C6    1     0.56003  0.25000  0.34925  10.50000  0.02865  0.02459  0.02657 =
 0.00000 -0.00335 -0.00000 
C7    1     0.35455  0.25000  0.54479  10.50000  0.02675  0.03635  0.06138 =
 0.00000  0.01479 -0.00000 
AFIX 33
H7a   2     0.27051  0.25000  0.43843  10.50000 -1.50000 
H7c   2     0.33935  0.13658  0.60861  10.50000 -1.50000 
H7b   2     0.33935  0.36342  0.60861  10.50000 -1.50000 
AFIX 0
C8    1     0.98023  0.25000  0.77192  10.50000  0.02692  0.07240  0.04218 =
 0.00000 -0.00987 -0.00000 
AFIX 33
H8a   2     0.93645  0.25000  0.87366  10.50000 -1.50000 
H8b   2     1.04970  0.13658  0.76991  10.50000 -1.50000 
H8c   2     1.04970  0.36342  0.76991  10.50000 -1.50000 
AFIX 0
C9    1     0.76148  0.25000  0.15172  10.50000  0.06759  0.05246  0.03567 =
 0.00000  0.02529 -0.00000 
AFIX 33
H9a   2     0.65397  0.25000  0.06807  10.50000 -1.50000 
H9b   2     0.82679  0.36342  0.13761  10.50000 -1.50000 
H9c   2     0.82679  0.13658  0.13761  10.50000 -1.50000 
AFIX 0
HKLF 4

END
