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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R050085
 
 Symmetry constraint is: HEXAGONAL   
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.061
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   17.7964 4.996834   1  1  0    2   17.7985  4.996254    0.0021  0.000580
   20.5621 4.328555   2  0  0    2   20.5701  4.326883    0.0080  0.001672
   21.5425 4.133167   1  1  1    2   21.5532  4.131129    0.0107  0.002037
   26.3898 3.382189   1  0  2    2   26.4014  3.380727    0.0116  0.001462
   27.2983 3.271404   2  1  0    2   27.3033  3.270816    0.0050  0.000587
   29.9411 2.987802   2  1  1    2   29.9395  2.987957   -0.0016 -0.000156
   30.2420 2.958695   1  1  2    2   30.2374  2.959137   -0.0046 -0.000441
   31.0380 2.884458   3  0  0    2   31.0366  2.884589   -0.0014 -0.000131
   35.9722 2.498639   2  2  0    2   35.9798  2.498127    0.0076  0.000511
   41.0827 2.198384   1  1  3    2   41.0787  2.198587   -0.0040 -0.000203
   43.8498 2.065664   2  2  2    2   43.8520  2.065565    0.0022  0.000100
   45.1591 2.008689   3  1  2    2   45.1488  2.009125   -0.0103 -0.000436
   45.7233 1.985173   2  3  0    2   45.7200  1.985310   -0.0033 -0.000137
   46.3404 1.960129   1  2  3    2   46.3420  1.960066    0.0016  0.000062
   47.4555 1.916579   2  3  1    2   47.4566  1.916537    0.0011  0.000042
   48.1982 1.888728   4  1  0    2   48.2069  1.888407    0.0087  0.000322
   48.8872 1.863675   4  0  2    2   48.8766  1.864056   -0.0106 -0.000381
   54.2764 1.690455   2  0  4    2   54.2796  1.690363    0.0032  0.000092
   54.6591 1.679507   1  4  2    2   54.6628  1.679401    0.0037  0.000106
   60.0013 1.541953   3  2  3    2   59.9967  1.542060   -0.0046 -0.000107
   61.1102 1.516574   3  3  2    2   61.1023  1.516752   -0.0079 -0.000178
   68.9578 1.361729   5  2  1    2   68.9599  1.361691    0.0021  0.000037
   69.7593 1.348016   2  3  4    2   69.7567  1.348060   -0.0026 -0.000043
   78.2607 1.221361   4  2  4    2   78.2671  1.221278    0.0064  0.000084

 rmse = 0.00006169192
 
     A =     9.9925(4)         B =     9.9925(4)          C =     7.3451(4)      
 Alpha =    90.             Beta =    90.             Gamma =   120.             
 
 Volume =    635.15(4)