******************************************************************************
       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
 ******************************************************************************
 
 R050363
 
 Symmetry constraint is: ORTHORHOMBIC
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.065
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   25.3735 3.516128   2  1  0    2   25.3813  3.515069    0.0078  0.001059
   30.8461 2.902332   2  1  1    2   30.8385  2.903035   -0.0076 -0.000703
   36.2571 2.479862   1  0  2    2   36.2716  2.478905    0.0145  0.000957
   37.3180 2.411641   0  2  1    2   37.3246  2.411232    0.0066  0.000409
   37.9764 2.371259   3  1  1    2   37.9786  2.371129    0.0022  0.000130
   38.4085 2.345525   2  2  0    2   38.3943  2.346359   -0.0142 -0.000834
   38.6195 2.333173   1  2  1    2   38.6348  2.332283    0.0153  0.000890
   39.2647 2.296244   4  0  0    2   39.2440  2.297407   -0.0207 -0.001163
   39.9559 2.258035   1  1  2    2   39.9745  2.257024    0.0186  0.001011
   42.3431 2.135896   2  2  1    2   42.3596  2.135100    0.0165  0.000796
   46.0950 1.970151   3  0  2    2   46.0793  1.970788   -0.0157 -0.000637
   48.0555 1.894145   3  2  1    2   48.0415  1.894666   -0.0140 -0.000521
   54.2310 1.691869   2  3  0    2   54.2417  1.691559    0.0107  0.000310
   55.2499 1.663018   4  2  1    2   55.2399  1.663297   -0.0100 -0.000278
   55.7135 1.650257   5  1  1    2   55.7244  1.649959    0.0109  0.000298
   59.9765 1.542616   2  1  3    2   59.9935  1.542218    0.0170  0.000398
   62.0649 1.495574   5  0  2    2   62.0533  1.495825   -0.0116 -0.000251
   63.6824 1.461390   5  2  1    2   63.6667  1.461712   -0.0157 -0.000322
   70.4425 1.336655   3  3  2    2   70.4335  1.336804   -0.0090 -0.000149
   74.4373 1.274436   1  0  4    2   74.4176  1.274724   -0.0197 -0.000288
   76.9350 1.239132   7  1  1    2   76.9522  1.238898    0.0172  0.000234
   79.2326 1.208836   2  1  4    2   79.2449  1.208679    0.0123  0.000157

 rmse = 0.00017063624
 
     A =     9.189(1)          B =     5.4580(9)          C =     5.1486(5)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =    258.24(4)