******************************************************************************
       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
 ******************************************************************************
 
 R040140
 
 Symmetry constraint is: ORTHORHOMBIC
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.031
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   13.4505 6.592478   2  6  0    2   13.4546  6.590450    0.0041  0.002027
   14.4668 6.130573   1  1  1    2   14.4542  6.135901   -0.0126 -0.005328
   15.1249 5.864731   1  3  1    2   15.1201  5.866599   -0.0048 -0.001868
   18.8336 4.715496   0 12  0    2   18.8185  4.719248   -0.0151 -0.003752
   19.2749 4.608346   4  0  0    2   19.2965  4.603222    0.0216  0.005124
   20.1804 4.403250   1  9  1    2   20.1664  4.406277   -0.0140 -0.003026
   20.3893 4.358538   3  3  1    2   20.3916  4.358060    0.0023  0.000478
   21.1810 4.197143   2 12  0    2   21.1683  4.199641   -0.0127 -0.002498
   21.4860 4.138162   4  6  0    2   21.4901  4.137390    0.0041  0.000772
   22.7125 3.917091   3  7  1    2   22.7038  3.918578   -0.0087 -0.001486
   23.0499 3.860435   4  8  0    2   23.0582  3.859055    0.0083  0.001380
   24.0353 3.704146   2 14  0    2   24.0404  3.703368    0.0051  0.000779
   27.7143 3.219674   1 15  1    2   27.7056  3.220672   -0.0087 -0.000998
   28.1990 3.165364   5  3  1    2   28.2047  3.164736    0.0057  0.000627
   30.9948 2.885633   3 15  1    2   30.9829  2.886714   -0.0119 -0.001081
   31.2706 2.860784   5  9  1    2   31.2846  2.859535    0.0140  0.001248
   36.3600 2.470839   1 21  1    2   36.3553  2.471148   -0.0047 -0.000310
   37.1326 2.421141   7  3  1    2   37.1373  2.420847    0.0047  0.000295
   41.4289 2.179258   6  6  2    2   41.4334  2.179030    0.0045  0.000228
   53.3914 1.715500  10 12  0    2   53.3965  1.715349    0.0051  0.000151
   62.3517 1.488646   4 36  0    2   62.3556  1.488563    0.0039  0.000083
   63.7626 1.459049  12 12  0    2   63.7545  1.459214   -0.0081 -0.000166

 rmse = 0.00006575175
 
     A =    18.413(1)        B =    56.631(4)         C =     6.551(2)     
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =   6831(2)