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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R060526
 
 Symmetry constraint is: TETRAGONAL  
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.060
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   10.4102 8.540127   1  1  0    2   10.4141  8.536916    0.0039  0.003211
   13.8278 6.426849   1  0  1    2   13.8309  6.425427    0.0031  0.001422
   14.7225 6.036622   2  0  0    2   14.7228  6.036511    0.0003  0.000111
   20.2240 4.400268   1  2  1    2   20.2274  4.399528    0.0034  0.000741
   20.8537 4.268411   2  2  0    2   20.8535  4.268458   -0.0002 -0.000047
   23.3380 3.818178   3  1  0    2   23.3402  3.817825    0.0022  0.000353
   25.0844 3.555527   3  0  1    2   25.0850  3.555439    0.0006  0.000088
   25.7298 3.467575   1  1  2    2   25.7293  3.467637   -0.0005 -0.000062
   29.1853 3.063548   2  3  1    2   29.1853  3.063545    0.0000  0.000003
   29.6333 3.018149   4  0  0    2   29.6322  3.018256   -0.0011 -0.000106
   32.8139 2.731964   1  4  1    2   32.8151  2.731870    0.0012  0.000094
   39.1768 2.300971   4  3  1    2   39.1770  2.300962    0.0002  0.000009
   41.0568 2.199689   4  2  2    2   41.0553  2.199764   -0.0015 -0.000075
   43.7455 2.070333   3  5  0    2   43.7417  2.070506   -0.0038 -0.000173
   47.9653 1.897348   0  0  4    2   47.9640  1.897399   -0.0013 -0.000050
   49.8502 1.829845   4  5  1    2   49.8495  1.829867   -0.0007 -0.000022
   50.2094 1.817577   3  5  2    2   50.2098  1.817564    0.0004  0.000012
   53.6948 1.707392   7  1  0    2   53.6951  1.707383    0.0003  0.000009
   56.8386 1.620088   2  7  1    2   56.8369  1.620132   -0.0017 -0.000044
   57.3655 1.606438   4  0  4    2   57.3687  1.606357    0.0032  0.000081
   68.7128 1.365981   8  2  2    2   68.7154  1.365935    0.0026  0.000046
   79.4741 1.205713   6  1  5    2   79.4727  1.205731   -0.0014 -0.000018

 rmse = 0.00001808921
 
     A =    12.0730(1)         B =    12.0730(1)          C =     7.5895(1)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =   1106.24(2)