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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R040037
 
 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
   20.4387 4.349730   1  1  0    2   20.4368  4.350131   -0.0019 -0.000401
   21.2534 4.184495   0  2  0    2   21.2625  4.182712    0.0091  0.001783
   25.3085 3.521446   1  1  1    2   25.3023  3.522297   -0.0062 -0.000851
   25.9813 3.431626   0  2  1    2   25.9812  3.431640   -0.0001 -0.000013
   29.7709 3.002304   0  0  2    2   29.7837  3.001044    0.0128  0.001260
   31.6857 2.824883   0  1  2    2   31.6870  2.824773    0.0013  0.000109
   34.7087 2.585180   1  0  2    2   34.7037  2.585542   -0.0050 -0.000362
   35.2556 2.546276   2  0  0    2   35.2532  2.546443   -0.0024 -0.000167
   36.3780 2.470164   1  1  2    2   36.3768  2.470245   -0.0012 -0.000080
   41.5085 2.175647   2  2  0    2   41.5201  2.175065    0.0116  0.000582
   44.2983 2.044768   2  2  1    2   44.2945  2.044933   -0.0038 -0.000165
   45.9557 1.974743   0  4  1    2   45.9517  1.974904   -0.0040 -0.000161
   46.7841 1.941659   2  0  2    2   46.7843  1.941653    0.0002  0.000006
   47.9856 1.895771   1  3  2    2   47.9810  1.895941   -0.0046 -0.000170
   50.1824 1.817744   1  1  3    2   50.1846  1.817671    0.0022  0.000073
   51.9185 1.760923   2  2  2    2   51.9114  1.761148   -0.0071 -0.000226
   55.1975 1.663748   3  1  0    2   55.1986  1.663717    0.0011  0.000031
   57.4674 1.603265   3  1  1    2   57.4674  1.603264    0.0000  0.000001
   59.1912 1.560589   2  4  1    2   59.1918  1.560575    0.0006  0.000014
   60.2089 1.536604   1  5  1    2   60.2116  1.536543    0.0027  0.000062
   73.1823 1.292783   2  0  4    2   73.1831  1.292771    0.0008  0.000012

 rmse = 0.00004859004
 
     A =     5.0928(2)         B =     8.3654(4)          C =     6.0020(3)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =    255.71(2)