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       **Program REFINE Version 3.0**  Kurt Bartelmehs and Bob Downs, 1998
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 R040026
 
 Symmetry constraint is: TETRAGONAL  
 
 Wavelength #1 =  1.541838
 Wavelength #2 =  1.540562
 Wavelength #3 =  1.544390
 
 Refinement after correcting for machine error
  
 MACHINE ERROR:   -0.104
  
         OBSERVED                         CALCULATED          DIFFERENCE
    2theta      d     h  k  l  Wave#  2theta       d      2theta       d
   17.7506 5.021928   0  0  1    2   17.7644  5.018031    0.0138  0.003897
   21.1093 4.225885   1  0  1    2   21.1161  4.224524    0.0068  0.001361
   24.0171 3.718188   1  1  1    2   24.0204  3.717675    0.0033  0.000513
   25.5228 3.501243   2  1  0    2   25.5268  3.500697    0.0040  0.000546
   29.0082 3.086477   2  0  1    2   29.0112  3.086168    0.0030  0.000309
   31.2290 2.871126   2  1  1    2   31.2295  2.871085    0.0005  0.000042
   32.4342 2.766793   2  2  0    2   32.4252  2.767544   -0.0090 -0.000751
   35.8532 2.509625   0  0  2    2   35.8622  2.509016    0.0090  0.000609
   36.3687 2.475124   3  1  0    2   36.3650  2.475367   -0.0037 -0.000243
   37.1674 2.423599   2  2  1    2   37.1704  2.423409    0.0030  0.000190
   37.7191 2.389310   1  0  2    2   37.7196  2.389282    0.0005  0.000028
   38.9881 2.314203   3  0  1    2   38.9741  2.315005   -0.0140 -0.000802
   39.4972 2.285460   1  1  2    2   39.5019  2.285201    0.0047  0.000259
   40.7072 2.220099   3  1  1    2   40.7099  2.219958    0.0027  0.000142
   44.4963 2.038996   2  1  2    2   44.4889  2.039321   -0.0074 -0.000325
   47.9745 1.898646   4  1  0    2   47.9779  1.898520    0.0034  0.000127
   49.0682 1.858763   2  2  2    2   49.0661  1.858837   -0.0021 -0.000074
   50.0847 1.823315   4  0  1    2   50.0878  1.823211    0.0031  0.000104
   51.9560 1.761826   3  1  2    2   51.9465  1.762125   -0.0095 -0.000299
   61.4807 1.509276   2  1  3    2   61.4822  1.509243    0.0015  0.000034
   63.3981 1.468092   5  1  1    2   63.4027  1.467997    0.0046  0.000095

 rmse = 0.00005782536
 
     A =     7.8277(3)         B =     7.8277(3)          C =     5.0180(3)      
 Alpha =    90.             Beta =    90.             Gamma =    90.             
 
 Volume =    307.47(3)