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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R040012
 
 Symmetry constraint is: ORTHORHOMBIC
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.038
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   22.9688 3.875122   1  1  1    2   22.9545  3.877509   -0.0143 -0.002387
   28.6207 3.120410   0  0  2    2   28.6220  3.120274    0.0013  0.000136
   31.3883 2.850964   1  0  2    2   31.3966  2.850226    0.0083  0.000738
   31.9895 2.798678   2  1  1    2   31.9888  2.798742   -0.0007 -0.000064
   36.3070 2.474810   2  2  0    2   36.3139  2.474353    0.0069  0.000457
   40.8467 2.209369   1  2  2    2   40.8495  2.209224    0.0028  0.000145
   41.3481 2.183704   0  3  1    2   41.3490  2.183659    0.0009  0.000045
   43.3654 2.086590   3  1  1    2   43.3563  2.087005   -0.0091 -0.000415
   45.4930 1.993746   0  1  3    2   45.4907  1.993840   -0.0023 -0.000094
   48.7053 1.869390   3  0  2    2   48.7071  1.869325    0.0018  0.000065
   49.1612 1.853102   2  3  1    2   49.1655  1.852949    0.0043  0.000153
   55.7501 1.648536   3  2  2    2   55.7506  1.648521    0.0005  0.000015
   57.8036 1.594721   3  3  1    2   57.8007  1.594795   -0.0029 -0.000074
   62.2842 1.490256   1  4  2    2   62.2841  1.490259   -0.0001 -0.000003
   71.4651 1.319577   2  2  4    2   71.4570  1.319707   -0.0081 -0.000130
   72.8897 1.297246   3  0  4    2   72.8950  1.297165    0.0053  0.000081
   78.6337 1.216198   3  2  4    2   78.6358  1.216171    0.0021  0.000027

 rmse = 0.00005826633
 
     A =     7.0040(5)         B =     6.9930(4)          C =     6.2405(2)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =    305.65(2)