******************************************************************************
       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
 ******************************************************************************
 
 R050517
 
 Symmetry constraint is: ORTHORHOMBIC
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.055
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   17.5596 5.062235   0  1  1    2   17.5657  5.060487    0.0061  0.001748
   19.2555 4.618760   0  0  2    2   19.2571  4.618378    0.0016  0.000382
   21.0358 4.230687   1  1  1    2   21.0415  4.229545    0.0057  0.001142
   22.4828 3.960894   1  0  2    2   22.4817  3.961080   -0.0011 -0.000186
   25.0820 3.555107   2  0  1    2   25.0823  3.555065    0.0003  0.000043
   26.9348 3.314113   1  1  2    2   26.9372  3.313824    0.0024  0.000289
   27.4831 3.249095   2  1  0    2   27.4837  3.249030    0.0006  0.000065
   29.5655 3.024389   0  2  0    2   29.5639  3.024554   -0.0016 -0.000165
   31.3153 2.858972   1  0  3    2   31.3147  2.859025   -0.0006 -0.000053
   33.2956 2.693035   1  2  1    2   33.2958  2.693023    0.0002  0.000012
   33.7582 2.657121   2  1  2    2   33.7554  2.657332   -0.0028 -0.000211
   34.7324 2.584672   1  1  3    2   34.7298  2.584857   -0.0026 -0.000185
   35.5082 2.529870   0  2  2    2   35.5028  2.530243   -0.0054 -0.000373
   36.3362 2.474011   3  0  1    2   36.3359  2.474031   -0.0003 -0.000021
   39.1208 2.303835   2  2  1    2   39.1241  2.303647    0.0033  0.000187
   40.1990 2.244409   3  0  2    2   40.2014  2.244279    0.0024  0.000130
   40.8148 2.211910   1  0  4    2   40.8140  2.211951   -0.0008 -0.000040
   47.2118 1.925689   4  0  0    2   47.2065  1.925892   -0.0053 -0.000203
   48.5650 1.875086   3  1  3    2   48.5699  1.874908    0.0049  0.000178
   49.6843 1.835386   0  2  4    2   49.6837  1.835407   -0.0006 -0.000021
   56.6636 1.624539   4  2  0    2   56.6645  1.624515    0.0009  0.000024

 rmse = 0.00002699645
 
     A =     7.7035(2)         B =     6.0491(3)          C =     9.2367(4)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =    430.43(2)