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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R040172
 
 Symmetry constraint is: TETRAGONAL  
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.043
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   18.6551 4.763414   1  0  1    2   18.6612  4.761858    0.0061  0.001556
   28.7581 3.106323   1  1  2    2   28.7615  3.105959    0.0034  0.000364
   29.0760 3.073029   1  0  3    2   29.0814  3.072469    0.0054  0.000560
   31.4691 2.844260   0  0  4    2   31.4755  2.843696    0.0064  0.000564
   34.2088 2.622190   2  0  0    2   34.2151  2.621720    0.0063  0.000471
   39.2387 2.296495   2  1  1    2   39.2361  2.296643   -0.0026 -0.000148
   39.9584 2.256731   1  1  4    2   39.9638  2.256438    0.0054  0.000293
   43.3625 2.086952   1  0  5    2   43.3616  2.086993   -0.0009 -0.000040
   45.4827 1.994382   1  2  3    2   45.4836  1.994346    0.0009  0.000036
   47.1504 1.927591   2  0  4    2   47.1517  1.927540    0.0013  0.000051
   49.1458 1.853824   2  2  0    2   49.1455  1.853836   -0.0003 -0.000011
   53.0119 1.727263   3  0  1    2   53.0028  1.727538   -0.0091 -0.000275
   54.3473 1.687900   1  1  6    2   54.3458  1.687943   -0.0015 -0.000043
   56.3368 1.632873   1  2  5    2   56.3389  1.632817    0.0021  0.000056
   57.9268 1.591745   3  1  2    2   57.9227  1.591849   -0.0041 -0.000104
   59.5191 1.552876   2  2  4    2   59.5147  1.552979   -0.0044 -0.000104
   64.5901 1.442577   3  2  1    2   64.5926  1.442527    0.0025  0.000050
   65.6529 1.421758   0  0  8    2   65.6482  1.421848   -0.0047 -0.000090
   67.5664 1.386046   3  0  5    2   67.5694  1.385992    0.0030  0.000054
   69.1664 1.357818   2  3  3    2   69.1664  1.357819    0.0000 -0.000001
   70.4834 1.335624   1  2  7    2   70.4834  1.335623    0.0000  0.000000
   72.0235 1.310788   4  0  0    2   72.0189  1.310860   -0.0046 -0.000072
   75.1457 1.263850   1  4  1    2   75.1459  1.263846    0.0002  0.000003
   77.6902 1.228666   1  0  9    2   77.6894  1.228676   -0.0008 -0.000010
   82.1776 1.172520   4  2  0    2   82.1820  1.172469    0.0044  0.000051
   86.1563 1.128252   2  2  8    2   86.1594  1.128219    0.0031  0.000033

 rmse = 0.00004411516
 
     A =     5.24343(8)        B =     5.24343(8)         C =    11.3747(2)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =    312.734(10)