TITL S094 IN PNA2(1)
CELL 0.71073 15.0815 24.6147 5.0146 90 90 90
ZERR 8 0.0004 0.0006 0.0001 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5-X,0.5+Y,0.5+Z
SYMM 0.5+X,0.5-Y,+Z
SFAC C H N O F
UNIT 64 88 24 8 16
EQIV $1 2-X,2-Y,-0.5+Z
EQIV $2 1.5-X,-0.5+Y,-0.5+Z


L.S. 4
PLAN  10
SIZE 0.52 0.08 0.04
TEMP -153
HTAB  N11 O21_$1
HTAB  N13 O21
HTAB  N21 O11_$1
HTAB  N23 O11_$2
BOND $H
FMAP 2.0
ACTA 
OMIT -3 60
WGHT 0.05
FVAR 0.31996

F11   5     0.90148  0.97033  0.45923  11.00000  0.02658  0.01820  0.02883 =
 -0.00669  0.00386 -0.00413 
F12   5     0.84148  1.10601  1.09722  11.00000  0.02132  0.01955  0.03235 =
 -0.00744  0.00848 -0.00072 

F21   5     0.71702  0.70933  0.31101  11.00000  0.02480  0.02488  0.03363 =
 -0.01229  0.00332 -0.00631 
F22   5     0.67619  0.83037  1.03096  11.00000  0.02061  0.02361  0.02953 =
 -0.00809  0.00423 -0.00214 

O11   4     0.98107  1.16042  0.88962  11.00000  0.01630  0.01504  0.03217 =
 -0.00250 -0.00047 -0.00036 

O21   4     0.83386  0.87573  0.88279  11.00000  0.01783  0.01797  0.03401 =
 -0.00489 -0.00180 -0.00176 

N11   3     0.99938  1.09494  0.57318  11.00000  0.01738  0.01613  0.02303 =
 0.00129  0.00173 -0.00204 
N12   3     0.98191  1.04592  0.46249  11.00000  0.02122  0.01634  0.02224 =
 -0.00009  0.00190  0.00086 
N13   3     0.80027  0.99921  0.87365  11.00000  0.02036  0.01479  0.03469 =
 -0.00450  0.00854 -0.00343 

N21   3     0.84730  0.81411  0.54790  11.00000  0.01538  0.01842  0.02961 =
 -0.00195  0.00157 -0.00304 
N22   3     0.81936  0.77166  0.39809  11.00000  0.01990  0.01939  0.02661 =
 -0.00403  0.00064 -0.00050 
N23   3     0.61215  0.73813  0.71760  11.00000  0.01838  0.01756  0.03046 =
 -0.00501  0.00233 -0.00485 

C11   1     0.91889  1.01888  0.56824  11.00000  0.01992  0.01537  0.02133 =
 -0.00084 -0.00062 -0.00076 
C12   1     0.86358  1.03422  0.78983  11.00000  0.01508  0.01634  0.02302 =
 -0.00056  0.00069  0.00050 
C13   1     0.88393  1.08486  0.88577  11.00000  0.01489  0.01682  0.02411 =
 -0.00033  0.00236  0.00158 
C14   1     0.95638  1.11637  0.78699  11.00000  0.01362  0.01443  0.02254 =
 0.00080 -0.00049  0.00273 
C15   1     0.73310  1.01141  1.07231  11.00000  0.01954  0.02023  0.02895 =
 -0.00287  0.00631 -0.00224 
C16   1     0.67633  0.96201  1.12085  11.00000  0.03207  0.02276  0.03629 =
 -0.00362  0.01330 -0.00849 
C17   1     0.60286  0.97134  1.32067  11.00000  0.03020  0.02558  0.04262 =
 0.00218  0.01387 -0.00289 
C18   1     0.54842  0.92106  1.37246  11.00000  0.06442  0.03340  0.08581 =
 -0.00588  0.05020 -0.01777 

C21   1     0.74493  0.75081  0.46363  11.00000  0.02014  0.01674  0.02438 =
 -0.00327 -0.00153 -0.00042 
C22   1     0.68718  0.76677  0.67810  11.00000  0.01488  0.01539  0.02427 =
 0.00113 -0.00211  0.00056 
C23   1     0.72027  0.81000  0.81885  11.00000  0.01530  0.01675  0.02220 =
 -0.00130  0.00107  0.00173 
C24   1     0.80268  0.83600  0.75768  11.00000  0.01564  0.01513  0.02542 =
 0.00018 -0.00319  0.00091 
C25   1     0.53896  0.75407  0.89221  11.00000  0.01744  0.02020  0.02580 =
 0.00292  0.00081 -0.00159 
C26   1     0.48608  0.80177  0.78376  11.00000  0.01782  0.02449  0.02738 =
 0.00679  0.00121 -0.00057 
C27   1     0.40381  0.81337  0.95026  11.00000  0.01921  0.02448  0.03279 =
 0.00672  0.00223  0.00118 
C28   1     0.35157  0.86226  0.84910  11.00000  0.02430  0.03278  0.05060 =
 0.01224  0.00278  0.00819 

H11   2     1.04544  1.11124  0.50777  11.00000  0.01921 
H13   2     0.80817  0.96674  0.83423  11.00000  0.02921 
H15a  2     0.69526  1.04097  0.99807  11.00000  0.03645 
H15b  2     0.75925  1.02179  1.22890  11.00000  0.03385 
H16b  2     0.71898  0.93097  1.19932  11.00000  0.05070 
H16a  2     0.65474  0.95091  0.95315  11.00000  0.04325 
H17a  2     0.56347  0.99947  1.23712  11.00000  0.04417 
H17b  2     0.62534  0.98533  1.48382  11.00000  0.04310 
H18a  2     0.52929  0.90741  1.23357  11.00000  0.07880 
H18c  2     0.49906  0.92832  1.50102  11.00000  0.05084 
H18b  2     0.58181  0.88765  1.41548  11.00000  0.09202 

H21   2     0.89776  0.82735  0.49652  11.00000  0.02950 
H23   2     0.59979  0.71364  0.61411  11.00000  0.02133 
H25a  2     0.50066  0.72159  0.91240  11.00000  0.02856 
H25b  2     0.56256  0.76042  1.07030  11.00000  0.01789 
H26a  2     0.46773  0.79295  0.59965  11.00000  0.03096 
H26b  2     0.52732  0.83430  0.78230  11.00000  0.03019 
H27b  2     0.42101  0.81977  1.14486  11.00000  0.02748 
H27a  2     0.36490  0.77956  0.95826  11.00000  0.02622 
H28b  2     0.29771  0.86743  0.95719  11.00000  0.04268 
H28a  2     0.33378  0.85856  0.66935  11.00000  0.04809 
H28c  2     0.38993  0.89687  0.85402  11.00000  0.03678 
HKLF 4
END
