TITL gore001_a.res in P2(1)
REM Old TITL gore001 in P2(1)
REM SHELXT solution in P2(1)
REM R1 0.084, Rweak 0.040, Alpha 0.004, Orientation as input
REM Flack x = 0.007 ( 0.019 ) from Parsons' quotients
REM Formula found by SHELXT: C10 N O3 S
CELL 1.54178 5.3119 18.1819 6.2695 90 98.887 90
ZERR 2 0.0004 0.0014 0.0005 0 0.002 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H N O S
UNIT 20 34 2 6 2
EQIV $1 1+X,+Y,+Z

L.S. 20
PLAN  4
SIZE 0.16 0.318 0.382
TEMP -173.15
CONF
HTAB N1 O3_$1
BOND $H
list 4
MORE -1
fmap 2 53
acta 
EXTI 0.036
OMIT -1 2 1
OMIT -1 -8 0
OMIT 0 -2 0
OMIT 0 2 0
WGHT 0.0813 0.6412
FVAR 1.72362
REM <olex2.extras>
REM <HklSrc "%./gore001.hkl">
REM </olex2.extras>

S1    5     0.94328  0.69122  0.06509  11.00000  0.02559  0.02193  0.02208 =
 0.00144  0.00694 -0.00282 
O1    4     0.97339  0.67041  0.49939  11.00000  0.02908  0.02830  0.02167 =
 -0.00258  0.00131 -0.00357 
O2    4     0.60706  0.42547  0.47062  11.00000  0.02004  0.01898  0.02942 =
 0.00635  0.00599 -0.00081 
O3    4     0.30243  0.51139  0.35390  11.00000  0.01839  0.02699  0.02769 =
 0.00487  0.00377  0.00035 
N1    3     0.72046  0.52600  0.31251  11.00000  0.01726  0.01843  0.02439 =
 0.00332  0.00355  0.00230 
H1    2     0.86643  0.50397  0.34736  11.00000 -1.20000 
C1    1     0.88729  0.65533  0.31512  11.00000  0.01840  0.01925  0.02484 =
 -0.00179  0.00780  0.00211 
C2    1     0.69226  0.59830  0.21874  11.00000  0.01997  0.02038  0.01723 =
 0.00318  0.00365 -0.00063 
AFIX 13
H2    2     0.51776  0.61701  0.22989  11.00000 -1.20000 
AFIX 0
C3    1     0.74290  0.60887 -0.02005  11.00000  0.01896  0.02383  0.01951 =
 0.00039  0.00653 -0.00104 
C4    1     0.89790  0.54707 -0.09912  11.00000  0.02398  0.02477  0.02129 =
 -0.00095  0.00655 -0.00038 
AFIX 137
H4a   2     0.94941  0.56116 -0.23697  11.00000 -1.50000 
H4b   2     0.79423  0.50229 -0.11894  11.00000 -1.50000 
H4c   2     1.04993  0.53793  0.00758  11.00000 -1.50000 
AFIX 0
C5    1     0.51235  0.62743 -0.18225  11.00000  0.02299  0.03920  0.02390 =
 0.00387  0.00715  0.00319 
AFIX 137
H5a   2     0.41719  0.66727 -0.12585  11.00000 -1.50000 
H5b   2     0.40310  0.58393 -0.20899  11.00000 -1.50000 
H5c   2     0.56659  0.64319 -0.31758  11.00000 -1.50000 
AFIX 0
C6    1     0.52218  0.48905  0.37683  11.00000  0.02371  0.01793  0.01348 =
 0.00062  0.00271 -0.00425 
C7    1     0.42901  0.37061  0.53450  11.00000  0.02113  0.02069  0.02865 =
 0.00407  0.00932 -0.00242 
C8    1     0.60682  0.30961  0.62731  11.00000  0.02738  0.02797  0.06011 =
 0.01779  0.01151  0.00432 
AFIX 137
H8a   2     0.70327  0.29178  0.51647  11.00000 -1.50000 
H8b   2     0.50716  0.26911  0.67488  11.00000 -1.50000 
H8c   2     0.72516  0.32845  0.75066  11.00000 -1.50000 
AFIX 0
C9    1     0.24976  0.34476  0.33897  11.00000  0.03359  0.02785  0.03613 =
 -0.00431  0.00568 -0.00895 
AFIX 137
H9a   2     0.13658  0.38521  0.28291  11.00000 -1.50000 
H9b   2     0.14784  0.30357  0.37931  11.00000 -1.50000 
H9c   2     0.34825  0.32870  0.22749  11.00000 -1.50000 
AFIX 0
C10   1     0.28853  0.40071  0.71091  11.00000  0.02781  0.03036  0.02545 =
 0.00483  0.00736 -0.00378 
AFIX 137
H10a  2     0.41163  0.42255  0.82604  11.00000 -1.50000 
H10b  2     0.19762  0.36057  0.77040  11.00000 -1.50000 
H10c  2     0.16623  0.43830  0.64945  11.00000 -1.50000 
AFIX 0
HKLF 4

END
