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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R060513
 
 Symmetry constraint is: TETRAGONAL  
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.054
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   15.1757 5.854316   0  0  2    2   15.1856  5.850504    0.0099  0.003811
   22.0868 4.031073   2  2  2    2   22.0863  4.031170   -0.0005 -0.000097
   25.3489 3.518112   4  2  0    2   25.3505  3.517896    0.0016  0.000216
   27.3510 3.264446   4  0  2    2   27.3540  3.264091    0.0030  0.000355
   29.4194 3.039042   4  3  1    2   29.4242  3.038557    0.0048  0.000485
   29.6656 3.014332   4  2  2    2   29.6605  3.014843   -0.0051 -0.000511
   30.5900 2.925152   0  0  4    2   30.5889  2.925252   -0.0011 -0.000100
   30.7856 2.906978   3  2  3    2   30.7752  2.907940   -0.0104 -0.000962
   33.2209 2.698881   5  3  0    2   33.2307  2.698103    0.0098  0.000779
   34.6718 2.589013   2  2  4    2   34.6714  2.589043   -0.0004 -0.000030
   36.1365 2.487203   6  2  0    2   36.1316  2.487528   -0.0049 -0.000324
   36.7203 2.448930   5  0  3    2   36.7200  2.448950   -0.0003 -0.000019
   38.8116 2.321465   4  1  4    2   38.8104  2.321532   -0.0012 -0.000067
   41.3207 2.185923   7  1  1    2   41.3241  2.185750    0.0034  0.000173
   44.5530 2.034354   7  3  1    2   44.5538  2.034319    0.0008  0.000035
   45.1241 2.009894   6  3  3    2   45.1241  2.009895    0.0000 -0.000002
   45.7267 1.984767   6  5  1    2   45.7176  1.985140   -0.0091 -0.000373
   51.6201 1.770920   7  1  4    2   51.6211  1.770889    0.0010  0.000031
   55.4350 1.657618   4  3  6    2   55.4353  1.657609    0.0003  0.000008
   56.7566 1.622079   5  2  6    2   56.7600  1.621989    0.0034  0.000090
   58.0336 1.589354   7  7  0    2   58.0388  1.589223    0.0052  0.000131
   67.0119 1.396380   7  7  4    2   67.0082  1.396448   -0.0037 -0.000068

 rmse = 0.00004355431
 
     A =    15.7325(5)         B =    15.7325(5)          C =    11.7010(6)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =   2896.1(2)