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 ### CCP4 5.99: bp3                version 0.99.7.2  :         ##
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 User: sness  Run date:  7/10/2005 Run time: 22:44:39 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.

                           BP3
 Multivariate likelihood substructure refinement and phasing
                  Developmental Version
                       1 August 2005

        http:://www.bfsc.leidenuniv.nl/software/bp3

 Comment line---  
 Data line--- XTAL crystal1
 Data line--- atom Se
 Data line--- xyz 0.7600 0.0951 0.6501 
 Data line--- occu      0.973
 Data line--- biso 37.903
 Data line--- atom Se
 Data line--- xyz 0.5695 0.0606 0.6830 
 Data line--- occu      0.940
 Data line--- biso 37.903
 Data line--- atom Se
 Data line--- xyz 0.1134 0.0393 0.1843 
 Data line--- occu      0.940
 Data line--- biso 37.903
 Data line--- atom Se
 Data line--- xyz 0.3061 0.0772 0.1557 
 Data line--- occu      1.000
 Data line--- biso 37.903
 Data line--- atom Se
 Data line--- xyz 0.6569 0.0909 0.2432 
 Data line--- occu      0.920
 Data line--- biso 37.903
 Data line--- atom Se
 Data line--- xyz 0.3006 0.0664 0.1031 
 Data line--- occu      0.953
 Data line--- biso 37.903
 Data line--- atom Se
 Data line--- xyz 0.7570 0.0788 0.5981 
 Data line--- occu      0.960
 Data line--- biso 37.903
 Data line--- atom Se
 Data line--- xyz 0.1991 0.1180 0.7494 
 Data line--- occu      0.953
 Data line--- biso 37.903
 Data line---   DNAME PEAK_1_1
 Data line---     COLUMN F+=1_SCALEIT_X1_D1_F_PLUS SF+=1_SCALEIT_X1_D1_SIGF_PLUS F-=1_SCALEIT_X1_D1_F_MINUS SF-=1_SCALEIT_X1_D1_SIGF_MINUS
 Data line---       FORM Se FP=-3 FPP=5.0
 Data line---   DNAME INFL_1_2
 Data line---     COLUMN F+=1_SCALEIT_X1_D2_F_PLUS SF+=1_SCALEIT_X1_D2_SIGF_PLUS F-=1_SCALEIT_X1_D2_F_MINUS SF-=1_SCALEIT_X1_D2_SIGF_MINUS
 Data line---       FORM Se FP=-1 FPP=7.0

Atomic parameters inputted
Atom  SE
Site # 1
     X      Y      Z
  0.760  0.095  0.650
     O        B
    0.973   37.903

Atom  SE
Site # 2
     X      Y      Z
  0.570  0.061  0.683
     O        B
    0.940   37.903

Atom  SE
Site # 3
     X      Y      Z
  0.113  0.039  0.184
     O        B
    0.940   37.903

Atom  SE
Site # 4
     X      Y      Z
  0.306  0.077  0.156
     O        B
    1.000   37.903

Atom  SE
Site # 5
     X      Y      Z
  0.657  0.091  0.243
     O        B
    0.920   37.903

Atom  SE
Site # 6
     X      Y      Z
  0.301  0.066  0.103
     O        B
    0.953   37.903

Atom  SE
Site # 7
     X      Y      Z
  0.757  0.079  0.598
     O        B
    0.960   37.903

Atom  SE
Site # 8
     X      Y      Z
  0.199  0.118  0.749
     O        B
    0.953   37.903

Scattering factors for atom SE
A: 17.000599 5.819600 3.973100 4.354300
B: 2.409800 0.272600 15.237200 43.816299
C: 2.840900
Crystal #1
Wavelength #1
fp =  -3.000 fpp =   5.000
Wavelength #2
fp =  -1.000 fpp =   7.000


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /home/sness/crystal/ccp4-5.99.3/lib/data/syminfo.lib

Number of reflections selected: 19377

Refinement cycle

Number of parameters being refined: 8
Consisting of...
Atomic parameters: 8

Number of reflections selected: 19377

model
 2898.9034 2743.5746 3117.2821 2899.8217 
 2743.5746 2898.9034 2899.8217 3117.2821 
 3117.2821 2899.8217 3257.8447 2961.4471 
 2899.8217 3117.2821 2961.4471 3257.8447 


filtered? 1 bin 0
sigmah = 2898.9034
model
 2924.1994 2767.0712 3093.3731 2877.2207 
 2767.0712 2924.1994 2877.2207 3093.3731 
 3093.3731 2877.2207 3280.4871 2983.1387 
 2877.2207 3093.3731 2983.1387 3280.4871 


model inverse
   0.0004  -0.0004   0.0005  -0.0005 
  -0.0004   0.0004  -0.0005   0.0005 
   0.0005  -0.0005   0.0007  -0.0007 
  -0.0005   0.0005  -0.0007   0.0007 


model
 1988.5536 1874.6847 2143.9708 1984.5543 
 1874.6847 1988.5536 1984.5543 2143.9708 
 2143.9708 1984.5543 2151.5026 1941.9050 
 1984.5543 2143.9708 1941.9050 2151.5026 


filtered? 1 bin 1
sigmah = 1988.5536
model
 2029.0799 1912.1764 2104.9054 1947.7462 
 1912.1764 2029.0799 1947.7462 2104.9054 
 2104.9054 1947.7462 2189.2361 1977.9594 
 1947.7462 2104.9054 1977.9594 2189.2361 


model inverse
   0.0006  -0.0005   0.0008  -0.0007 
  -0.0005   0.0006  -0.0007   0.0008 
   0.0008  -0.0007   0.0010  -0.0009 
  -0.0007   0.0008  -0.0009   0.0010 


model
 1346.7451 1264.4900 1455.8823 1340.7253 
 1264.4900 1346.7451 1340.7253 1455.8823 
 1455.8823 1340.7253 1387.9582 1243.5418 
 1340.7253 1455.8823 1243.5418 1387.9582 


filtered? 1 bin 2
sigmah = 1346.7451
model
 1392.5910 1306.5908 1410.6339 1298.3451 
 1306.5908 1392.5910 1298.3451 1410.6339 
 1410.6339 1298.3451 1432.7125 1286.0993 
 1298.3451 1410.6339 1286.0993 1432.7125 


model inverse
   0.0008  -0.0007   0.0011  -0.0010 
  -0.0007   0.0008  -0.0010   0.0011 
   0.0011  -0.0010   0.0014  -0.0013 
  -0.0010   0.0011  -0.0013   0.0014 


model
 906.1384 847.3366 982.1172 899.7947 
 847.3366 906.1384 899.7947 982.1172 
 982.1172 899.7947 904.8874 805.0409 
 899.7947 982.1172 805.0409 904.8874 


filtered? 1 bin 3
sigmah = 906.1384
model
 945.0008 882.7727 943.1972 863.5516 
 882.7727 945.0008 863.5516 943.1972 
 943.1972 863.5516 943.9520 842.0139 
 863.5516 943.1972 842.0139 943.9520 


model inverse
   0.0012  -0.0011   0.0015  -0.0014 
  -0.0011   0.0012  -0.0014   0.0015 
   0.0015  -0.0014   0.0020  -0.0018 
  -0.0014   0.0015  -0.0018   0.0020 


model
 613.0862 571.0273 666.1385 607.2560 
 571.0273 613.0862 607.2560 666.1385 
 666.1385 607.2560 590.4915 521.7549 
 607.2560 666.1385 521.7549 590.4915 


filtered? 1 bin 4
sigmah = 613.0862
model
 645.1490 600.0521 633.5072 577.0516 
 600.0521 645.1490 577.0516 633.5072 
 633.5072 577.0516 623.7777 553.1025 
 577.0516 633.5072 553.1025 623.7777 


model inverse
   0.0018  -0.0016   0.0022  -0.0020 
  -0.0016   0.0018  -0.0020   0.0022 
   0.0022  -0.0020   0.0027  -0.0025 
  -0.0020   0.0022  -0.0025   0.0027 


model
 421.9453 391.5579 459.4673 416.9250 
 391.5579 421.9453 416.9250 459.4673 
 459.4673 416.9250 396.0388 347.7677 
 416.9250 459.4673 347.7677 396.0388 


filtered? 1 bin 5
sigmah = 421.9453
model
 446.8238 413.9390 433.8657 393.3504 
 413.9390 446.8238 393.3504 433.8657 
 433.8657 393.3504 422.4466 372.5303 
 393.3504 433.8657 372.5303 422.4466 


model inverse
   0.0026  -0.0022   0.0031  -0.0028 
  -0.0022   0.0026  -0.0028   0.0031 
   0.0031  -0.0028   0.0038  -0.0035 
  -0.0028   0.0031  -0.0035   0.0038 


model
 291.8895 269.8857 318.5347 287.7293 
 269.8857 291.8895 287.7293 318.5347 
 318.5347 287.7293 261.1483 227.8806 
 287.7293 318.5347 227.8806 261.1483 


filtered? 1 bin 6
sigmah = 291.8895
model
 312.2361 288.0612 297.1784 268.1831 
 288.0612 312.2361 268.1831 297.1784 
 297.1784 268.1831 283.6179 248.8410 
 268.1831 297.1784 248.8410 283.6179 


model inverse
   0.0037  -0.0032   0.0044  -0.0040 
  -0.0032   0.0037  -0.0040   0.0044 
   0.0044  -0.0040   0.0052  -0.0048 
  -0.0040   0.0044  -0.0048   0.0052 


model
 202.8503 186.9077 221.8115 199.4919 
 186.9077 202.8503 199.4919 221.8115 
 221.8115 199.4919 173.3539 150.3676 
 199.4919 221.8115 150.3676 173.3539 


filtered? 1 bin 7
sigmah = 202.8503
model
 218.9327 201.1804 204.6247 183.8516 
 201.1804 218.9327 183.8516 204.6247 
 204.6247 183.8516 191.7650 167.4570 
 183.8516 204.6247 167.4570 191.7650 


model inverse
   0.0054  -0.0047   0.0062  -0.0056 
  -0.0047   0.0054  -0.0056   0.0062 
   0.0062  -0.0056   0.0072  -0.0066 
  -0.0056   0.0062  -0.0066   0.0072 


model
 139.8710 128.4447 153.2302 137.2333 
 128.4447 139.8710 137.2333 153.2302 
 153.2302 137.2333   0.0035   0.0035 
 137.2333 153.2302   0.0035   0.0035 


filtered? 1 bin 8
sigmah = 139.8710
model
 168.7129 153.5457 108.4097  97.7211 
 153.5457 168.7129  97.7211 108.4097 
 108.4097  97.7211  69.6914  62.1589 
  97.7211 108.4097  62.1589  69.6914 


model inverse
   0.0155  -0.0139   0.0109  -0.0099 
  -0.0139   0.0155  -0.0099   0.0109 
   0.0109  -0.0099   0.0076  -0.0070 
  -0.0099   0.0109  -0.0070   0.0076 


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113437.5195
 114648.5581 113949.8574 112260.4487 111441.6418 9991.6376 9451.1940 11461.0115 10641.6862
 113949.8574 114651.3831 111434.3946 112271.4188 9450.7201 9989.5831 10643.5390 11461.4092
 112260.4487 111434.3946 111317.8867 110075.6620 11346.8438 10527.7370 11010.1558 10059.6400
 111441.6418 112271.4188 110075.6620 111361.2149 10533.7544 11354.4791 10052.7830 11004.7802
 9991.6376 9450.7201 11346.8438 10533.7544 12408.1953 11722.5441 11739.7971 10917.6959
 9451.1940 9989.5831 10527.7370 11354.4791 11722.5441 12407.2512 10918.7595 11739.5616
 11461.0115 10643.5390 11010.1558 10052.7830 11739.7971 10918.7595 13686.9217 12465.2473
 10641.6862 11461.4092 10059.6400 11004.7802 10917.6959 11739.5616 12465.2473 13688.1011


full inverse
   0.0018  -0.0017  -0.0001   0.0000  -0.0016   0.0016   0.0001  -0.0000
  -0.0017   0.0018   0.0000  -0.0001   0.0016  -0.0016  -0.0000   0.0001
  -0.0001   0.0000   0.0010  -0.0009   0.0001  -0.0000  -0.0008   0.0008
   0.0000  -0.0001  -0.0009   0.0010  -0.0000   0.0001   0.0008  -0.0008
  -0.0016   0.0016   0.0001  -0.0000   0.0016  -0.0015   0.0000  -0.0001
   0.0016  -0.0016  -0.0000   0.0001  -0.0015   0.0016  -0.0001   0.0000
   0.0001  -0.0000  -0.0008   0.0008   0.0000  -0.0001   0.0009  -0.0008
  -0.0000   0.0001   0.0008  -0.0008  -0.0001   0.0000  -0.0008   0.0009


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113412.0879
 114633.6017 113951.7346 112254.4819 111434.8882 9995.6952 9450.4013 11457.3748 10642.7765
 113951.7346 114633.7011 111434.8408 112254.5955 9450.3845 9995.6661 10642.8019 11457.3904
 112254.4819 111434.8408 111299.9681 110079.9024 11345.9177 10530.7430 11011.0929 10056.4450
 111434.8882 112254.5955 110079.9024 111300.3366 10530.7965 11345.9837 10056.3866 11011.0444
 9995.6952 9450.3845 11345.9177 10530.7965 12407.3800 11721.5999 11740.3207 10919.0366
 9450.4013 9995.6661 10530.7430 11345.9837 11721.5999 12407.3738 10919.0442 11740.3186
 11457.3748 10642.8019 11011.0929 10056.3866 11740.3207 10919.0442 13686.6812 12464.5049
 10642.7765 11457.3904 10056.4450 11011.0444 10919.0366 11740.3186 12464.5049 13686.6900


full inverse
   0.0018  -0.0018  -0.0000  -0.0000  -0.0018   0.0017   0.0001  -0.0000
  -0.0018   0.0018  -0.0000  -0.0000   0.0017  -0.0018  -0.0000   0.0001
  -0.0000  -0.0000   0.0010  -0.0010   0.0001  -0.0000  -0.0009   0.0009
  -0.0000  -0.0000  -0.0010   0.0010  -0.0000   0.0001   0.0009  -0.0009
  -0.0018   0.0017   0.0001  -0.0000   0.0019  -0.0018  -0.0001  -0.0000
   0.0017  -0.0018  -0.0000   0.0001  -0.0018   0.0019  -0.0000  -0.0001
   0.0001  -0.0000  -0.0009   0.0009  -0.0001  -0.0000   0.0010  -0.0009
  -0.0000   0.0001   0.0009  -0.0009  -0.0000  -0.0001  -0.0009   0.0010


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113422.0342
 114639.6471 113951.3840 112257.7894 111435.9405 9994.1566 9450.5695 11458.6296 10642.6449
 113951.3840 114639.2918 111435.4528 112258.2483 9450.6321 9994.1262 10642.6782 11458.5665
 112257.7894 111435.4528 111309.4555 110078.6916 11347.1054 10530.6351 11010.1270 10056.5506
 111435.9405 112258.2483 110078.6916 111311.7521 10530.9419 11347.5075 10056.1841 11009.8585
 9994.1566 9450.6321 11347.1054 10530.9419 12407.6065 11721.7933 11740.1186 10918.7823
 9450.5695 9994.1262 10530.6351 11347.5075 11721.7933 12407.5468 10918.8491 11740.1044
 11458.6296 10642.6782 11010.1270 10056.1841 11740.1186 10918.8491 13686.8646 12464.7493
 10642.6449 11458.5665 10056.5506 11009.8585 10918.7823 11740.1044 12464.7493 13686.9380


full inverse
   0.0018  -0.0018  -0.0000  -0.0000  -0.0018   0.0017   0.0001  -0.0000
  -0.0018   0.0018  -0.0000  -0.0000   0.0017  -0.0018  -0.0000   0.0001
  -0.0000  -0.0000   0.0010  -0.0009   0.0001  -0.0000  -0.0009   0.0008
  -0.0000  -0.0000  -0.0009   0.0010  -0.0000   0.0001   0.0008  -0.0009
  -0.0018   0.0017   0.0001  -0.0000   0.0018  -0.0017  -0.0000  -0.0001
   0.0017  -0.0018  -0.0000   0.0001  -0.0017   0.0018  -0.0001  -0.0000
   0.0001  -0.0000  -0.0009   0.0008  -0.0000  -0.0001   0.0010  -0.0009
  -0.0000   0.0001   0.0008  -0.0009  -0.0001  -0.0000  -0.0009   0.0010


Crystal information
Maximum number of reflections: 19448
Number of datasets: 2

Space group information
Space group name: C 2 2 21
Space group number: 20
Point group: PG222
Number of symmetry operators: 8
Number of primitive symmetry operators: 4
Lattice type: C
Crystal system: Orthorhombic

Dataset  1
Anomalous data present
Cell Dimensions
  96.00   120.00   166.13    90.00    90.00    90.00


 $TABLE: Dataset PEAK_1_1 Signal to noise ratio vs. 1/Res^2:
$GRAPHS: F/SigmaF    vs. 1/Res^2:N:4,6:
       : Dano/SigDano vs. 1/Res^2:N:4,7:
$$
 Bin  HiRes  LoRes  1/Res^2    Refls    F/SigmaF   AnoRefls    Dano/SigDano $$
$$
  1   19.86   7.07  0.00314    1100       76.61      1099          3.39
  2    7.07   5.17  0.00722    1877       63.45      1877          2.95
  3    5.17   4.27  0.01152    1946       60.48      1946          2.27
  4    4.27   3.72  0.01594    2287       55.96      2287          1.90
  5    3.72   3.34  0.02037    2603       41.54      2602          1.54
  6    3.34   3.05  0.02465    3086       33.24      3086          1.38
  7    3.05   2.83  0.02892    2654       21.51      2652          1.13
  8    2.83   2.65  0.03317    2195       19.55      2193          1.08
  9    2.65   2.50  0.03754    1339       15.86      1339          0.93
$$


 $TABLE: Dataset PEAK_1_1 Normalization statistics vs. 1/Res^2:
$GRAPHS: SigmaN    vs. 1/Res^2:N:4,6:
       : SigmaH    vs. 1/Res^2:N:4,8:
       : SigmaDano vs. 1/Res^2:N:4,9:
       : Variance  vs. 1/Res^2:N:4,10:
$$
 Bin  HiRes  LoRes  1/Res^2    Refls    SigmaN    SigmaNref      SigmaH      SigmaDano  Variance $$
$$
  1   19.86   7.07  0.00314    1100    28352.67    28352.67     2898.90        530.54       0.00
  2    7.07   5.17  0.00722    1877    25069.82    25069.82     1988.55        411.12       0.00
  3    5.17   4.27  0.01152    1946    33424.41    33424.41     1346.75        344.67       0.00
  4    4.27   3.72  0.01594    2287    34200.78    34200.78      906.14        288.21       0.00
  5    3.72   3.34  0.02037    2603    22958.67    22958.67      613.09        247.81       0.00
  6    3.34   3.05  0.02465    3086    15649.11    15649.11      421.95        235.98       0.00
  7    3.05   2.83  0.02892    2654     8767.31     8767.31      291.89        239.12       0.00
  8    2.83   2.65  0.03317    2195     6900.18     6900.18      202.85        214.57       0.00
  9    2.65   2.50  0.03754    1339     4957.27     4957.27      139.87        195.69       0.00
$$

Dataset  2
Anomalous data present
Cell Dimensions
  96.00   120.00   166.13    90.00    90.00    90.00


 $TABLE: Dataset INFL_1_2 Signal to noise ratio vs. 1/Res^2:
$GRAPHS: F/SigmaF    vs. 1/Res^2:N:4,6:
       : Dano/SigDano vs. 1/Res^2:N:4,7:
$$
 Bin  HiRes  LoRes  1/Res^2    Refls    F/SigmaF   AnoRefls    Dano/SigDano $$
$$
  1   19.86   6.71  0.00349    1334       72.78      1334          1.93
  2    6.71   4.89  0.00807    2175       62.27      2175          1.72
  3    4.89   4.03  0.01299    2237       56.62      2237          1.30
  4    4.03   3.51  0.01785    2643       47.51      2643          1.12
  5    3.51   3.15  0.02277    3043       33.40      3043          1.00
  6    3.15   2.88  0.02743    2611       22.67      2611          0.88
  7    2.88   2.67  0.03234    2082       19.55      2082          0.85
  8    2.67   2.50  0.03721    1134       15.86      1134          0.73
$$


 $TABLE: Dataset INFL_1_2 Normalization statistics vs. 1/Res^2:
$GRAPHS: SigmaN    vs. 1/Res^2:N:4,6:
       : SigmaH    vs. 1/Res^2:N:4,8:
       : SigmaDano vs. 1/Res^2:N:4,9:
       : Variance  vs. 1/Res^2:N:4,10:
$$
 Bin  HiRes  LoRes  1/Res^2    Refls    SigmaN    SigmaNref      SigmaH      SigmaDano  Variance $$
$$
  1   19.86   6.71  0.00349    1334    27510.09    27831.78     3257.84        174.59       0.00
  2    6.71   4.89  0.00807    2175    27005.06    26399.46     2151.50        156.28       0.00
  3    4.89   4.03  0.01299    2237    35030.35    35765.63     1387.96        141.78       0.00
  4    4.03   3.51  0.01785    2643    29035.50    29194.52      904.89        134.79       0.00
  5    3.51   3.15  0.02277    3043    17079.33    18326.46      590.49        156.68       0.00
  6    3.15   2.88  0.02743    2611     9964.07    10694.61      396.04        175.46       0.00
  7    2.88   2.67  0.03234    2082     7079.33     7285.13      261.15        169.82       0.00
  8    2.67   2.50  0.03721    1134     5019.86     5067.08      173.35        148.94       0.00
$$

model
 2898.9034 2743.5746 3117.2821 2899.8217 
 2743.5746 2898.9034 2899.8217 3117.2821 
 3117.2821 2899.8217 3257.8447 2961.4471 
 2899.8217 3117.2821 2961.4471 3257.8447 


filtered? 1 bin 0
sigmah = 2898.9034
model
 2924.1994 2767.0712 3093.3731 2877.2207 
 2767.0712 2924.1994 2877.2207 3093.3731 
 3093.3731 2877.2207 3280.4871 2983.1387 
 2877.2207 3093.3731 2983.1387 3280.4871 


model inverse
   0.0004  -0.0004   0.0005  -0.0005 
  -0.0004   0.0004  -0.0005   0.0005 
   0.0005  -0.0005   0.0007  -0.0007 
  -0.0005   0.0005  -0.0007   0.0007 


model
 1988.5536 1874.6847 2143.9708 1984.5543 
 1874.6847 1988.5536 1984.5543 2143.9708 
 2143.9708 1984.5543 2151.5026 1941.9050 
 1984.5543 2143.9708 1941.9050 2151.5026 


filtered? 1 bin 1
sigmah = 1988.5536
model
 2029.0799 1912.1764 2104.9054 1947.7462 
 1912.1764 2029.0799 1947.7462 2104.9054 
 2104.9054 1947.7462 2189.2361 1977.9594 
 1947.7462 2104.9054 1977.9594 2189.2361 


model inverse
   0.0006  -0.0005   0.0008  -0.0007 
  -0.0005   0.0006  -0.0007   0.0008 
   0.0008  -0.0007   0.0010  -0.0009 
  -0.0007   0.0008  -0.0009   0.0010 


model
 1346.7451 1264.4900 1455.8823 1340.7253 
 1264.4900 1346.7451 1340.7253 1455.8823 
 1455.8823 1340.7253 1387.9582 1243.5418 
 1340.7253 1455.8823 1243.5418 1387.9582 


filtered? 1 bin 2
sigmah = 1346.7451
model
 1392.5910 1306.5908 1410.6339 1298.3451 
 1306.5908 1392.5910 1298.3451 1410.6339 
 1410.6339 1298.3451 1432.7125 1286.0993 
 1298.3451 1410.6339 1286.0993 1432.7125 


model inverse
   0.0008  -0.0007   0.0011  -0.0010 
  -0.0007   0.0008  -0.0010   0.0011 
   0.0011  -0.0010   0.0014  -0.0013 
  -0.0010   0.0011  -0.0013   0.0014 


model
 906.1384 847.3366 982.1172 899.7947 
 847.3366 906.1384 899.7947 982.1172 
 982.1172 899.7947 904.8874 805.0409 
 899.7947 982.1172 805.0409 904.8874 


filtered? 1 bin 3
sigmah = 906.1384
model
 945.0008 882.7727 943.1972 863.5516 
 882.7727 945.0008 863.5516 943.1972 
 943.1972 863.5516 943.9520 842.0139 
 863.5516 943.1972 842.0139 943.9520 


model inverse
   0.0012  -0.0011   0.0015  -0.0014 
  -0.0011   0.0012  -0.0014   0.0015 
   0.0015  -0.0014   0.0020  -0.0018 
  -0.0014   0.0015  -0.0018   0.0020 


model
 613.0862 571.0273 666.1385 607.2560 
 571.0273 613.0862 607.2560 666.1385 
 666.1385 607.2560 590.4915 521.7549 
 607.2560 666.1385 521.7549 590.4915 


filtered? 1 bin 4
sigmah = 613.0862
model
 645.1490 600.0521 633.5072 577.0516 
 600.0521 645.1490 577.0516 633.5072 
 633.5072 577.0516 623.7777 553.1025 
 577.0516 633.5072 553.1025 623.7777 


model inverse
   0.0018  -0.0016   0.0022  -0.0020 
  -0.0016   0.0018  -0.0020   0.0022 
   0.0022  -0.0020   0.0027  -0.0025 
  -0.0020   0.0022  -0.0025   0.0027 


model
 421.9453 391.5579 459.4673 416.9250 
 391.5579 421.9453 416.9250 459.4673 
 459.4673 416.9250 396.0388 347.7677 
 416.9250 459.4673 347.7677 396.0388 


filtered? 1 bin 5
sigmah = 421.9453
model
 446.8238 413.9390 433.8657 393.3504 
 413.9390 446.8238 393.3504 433.8657 
 433.8657 393.3504 422.4466 372.5303 
 393.3504 433.8657 372.5303 422.4466 


model inverse
   0.0026  -0.0022   0.0031  -0.0028 
  -0.0022   0.0026  -0.0028   0.0031 
   0.0031  -0.0028   0.0038  -0.0035 
  -0.0028   0.0031  -0.0035   0.0038 


model
 291.8895 269.8857 318.5347 287.7293 
 269.8857 291.8895 287.7293 318.5347 
 318.5347 287.7293 261.1483 227.8806 
 287.7293 318.5347 227.8806 261.1483 


filtered? 1 bin 6
sigmah = 291.8895
model
 312.2361 288.0612 297.1784 268.1831 
 288.0612 312.2361 268.1831 297.1784 
 297.1784 268.1831 283.6179 248.8410 
 268.1831 297.1784 248.8410 283.6179 


model inverse
   0.0037  -0.0032   0.0044  -0.0040 
  -0.0032   0.0037  -0.0040   0.0044 
   0.0044  -0.0040   0.0052  -0.0048 
  -0.0040   0.0044  -0.0048   0.0052 


model
 202.8503 186.9077 221.8115 199.4919 
 186.9077 202.8503 199.4919 221.8115 
 221.8115 199.4919 173.3539 150.3676 
 199.4919 221.8115 150.3676 173.3539 


filtered? 1 bin 7
sigmah = 202.8503
model
 218.9327 201.1804 204.6247 183.8516 
 201.1804 218.9327 183.8516 204.6247 
 204.6247 183.8516 191.7650 167.4570 
 183.8516 204.6247 167.4570 191.7650 


model inverse
   0.0054  -0.0047   0.0062  -0.0056 
  -0.0047   0.0054  -0.0056   0.0062 
   0.0062  -0.0056   0.0072  -0.0066 
  -0.0056   0.0062  -0.0066   0.0072 


model
 139.8710 128.4447 153.2302 137.2333 
 128.4447 139.8710 137.2333 153.2302 
 153.2302 137.2333   0.0035   0.0035 
 137.2333 153.2302   0.0035   0.0035 


filtered? 1 bin 8
sigmah = 139.8710
model
 168.7129 153.5457 108.4097  97.7211 
 153.5457 168.7129  97.7211 108.4097 
 108.4097  97.7211  69.6914  62.1589 
  97.7211 108.4097  62.1589  69.6914 


model inverse
   0.0155  -0.0139   0.0109  -0.0099 
  -0.0139   0.0155  -0.0099   0.0109 
   0.0109  -0.0099   0.0076  -0.0070 
  -0.0099   0.0109  -0.0070   0.0076 


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113437.5195
 114648.5581 113949.8574 112260.4487 111441.6418 9991.6376 9451.1940 11461.0115 10641.6862
 113949.8574 114651.3831 111434.3946 112271.4188 9450.7201 9989.5831 10643.5390 11461.4092
 112260.4487 111434.3946 111317.8867 110075.6620 11346.8438 10527.7370 11010.1558 10059.6400
 111441.6418 112271.4188 110075.6620 111361.2149 10533.7544 11354.4791 10052.7830 11004.7802
 9991.6376 9450.7201 11346.8438 10533.7544 12408.1953 11722.5441 11739.7971 10917.6959
 9451.1940 9989.5831 10527.7370 11354.4791 11722.5441 12407.2512 10918.7595 11739.5616
 11461.0115 10643.5390 11010.1558 10052.7830 11739.7971 10918.7595 13686.9217 12465.2473
 10641.6862 11461.4092 10059.6400 11004.7802 10917.6959 11739.5616 12465.2473 13688.1011


full inverse
   0.0018  -0.0017  -0.0001   0.0000  -0.0016   0.0016   0.0001  -0.0000
  -0.0017   0.0018   0.0000  -0.0001   0.0016  -0.0016  -0.0000   0.0001
  -0.0001   0.0000   0.0010  -0.0009   0.0001  -0.0000  -0.0008   0.0008
   0.0000  -0.0001  -0.0009   0.0010  -0.0000   0.0001   0.0008  -0.0008
  -0.0016   0.0016   0.0001  -0.0000   0.0016  -0.0015   0.0000  -0.0001
   0.0016  -0.0016  -0.0000   0.0001  -0.0015   0.0016  -0.0001   0.0000
   0.0001  -0.0000  -0.0008   0.0008   0.0000  -0.0001   0.0009  -0.0008
  -0.0000   0.0001   0.0008  -0.0008  -0.0001   0.0000  -0.0008   0.0009


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113412.0879
 114633.6017 113951.7346 112254.4819 111434.8882 9995.6952 9450.4013 11457.3748 10642.7765
 113951.7346 114633.7011 111434.8408 112254.5955 9450.3845 9995.6661 10642.8019 11457.3904
 112254.4819 111434.8408 111299.9681 110079.9024 11345.9177 10530.7430 11011.0929 10056.4450
 111434.8882 112254.5955 110079.9024 111300.3366 10530.7965 11345.9837 10056.3866 11011.0444
 9995.6952 9450.3845 11345.9177 10530.7965 12407.3800 11721.5999 11740.3207 10919.0366
 9450.4013 9995.6661 10530.7430 11345.9837 11721.5999 12407.3738 10919.0442 11740.3186
 11457.3748 10642.8019 11011.0929 10056.3866 11740.3207 10919.0442 13686.6812 12464.5049
 10642.7765 11457.3904 10056.4450 11011.0444 10919.0366 11740.3186 12464.5049 13686.6900


full inverse
   0.0018  -0.0018  -0.0000  -0.0000  -0.0018   0.0017   0.0001  -0.0000
  -0.0018   0.0018  -0.0000  -0.0000   0.0017  -0.0018  -0.0000   0.0001
  -0.0000  -0.0000   0.0010  -0.0010   0.0001  -0.0000  -0.0009   0.0009
  -0.0000  -0.0000  -0.0010   0.0010  -0.0000   0.0001   0.0009  -0.0009
  -0.0018   0.0017   0.0001  -0.0000   0.0019  -0.0018  -0.0001  -0.0000
   0.0017  -0.0018  -0.0000   0.0001  -0.0018   0.0019  -0.0000  -0.0001
   0.0001  -0.0000  -0.0009   0.0009  -0.0001  -0.0000   0.0010  -0.0009
  -0.0000   0.0001   0.0009  -0.0009  -0.0000  -0.0001  -0.0009   0.0010


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113422.0342
 114639.6471 113951.3840 112257.7894 111435.9405 9994.1566 9450.5695 11458.6296 10642.6449
 113951.3840 114639.2918 111435.4528 112258.2483 9450.6321 9994.1262 10642.6782 11458.5665
 112257.7894 111435.4528 111309.4555 110078.6916 11347.1054 10530.6351 11010.1270 10056.5506
 111435.9405 112258.2483 110078.6916 111311.7521 10530.9419 11347.5075 10056.1841 11009.8585
 9994.1566 9450.6321 11347.1054 10530.9419 12407.6065 11721.7933 11740.1186 10918.7823
 9450.5695 9994.1262 10530.6351 11347.5075 11721.7933 12407.5468 10918.8491 11740.1044
 11458.6296 10642.6782 11010.1270 10056.1841 11740.1186 10918.8491 13686.8646 12464.7493
 10642.6449 11458.5665 10056.5506 11009.8585 10918.7823 11740.1044 12464.7493 13686.9380


full inverse
   0.0018  -0.0018  -0.0000  -0.0000  -0.0018   0.0017   0.0001  -0.0000
  -0.0018   0.0018  -0.0000  -0.0000   0.0017  -0.0018  -0.0000   0.0001
  -0.0000  -0.0000   0.0010  -0.0009   0.0001  -0.0000  -0.0009   0.0008
  -0.0000  -0.0000  -0.0009   0.0010  -0.0000   0.0001   0.0008  -0.0009
  -0.0018   0.0017   0.0001  -0.0000   0.0018  -0.0017  -0.0000  -0.0001
   0.0017  -0.0018  -0.0000   0.0001  -0.0017   0.0018  -0.0001  -0.0000
   0.0001  -0.0000  -0.0009   0.0008  -0.0000  -0.0001   0.0010  -0.0009
  -0.0000   0.0001   0.0008  -0.0009  -0.0001  -0.0000  -0.0009   0.0010


Maximum number of iterations: 16
Cycle # 1
Log-likelihood      = 29651102.692
Log-likelihood gain =      0.000
Norm of gradient    =      0.000

Atom  SE
Site # 1
     X      Y      Z
  0.760  0.095  0.650
     O        B
    0.350   37.903

Atom  SE
Site # 2
     X      Y      Z
  0.570  0.061  0.683
     O        B
    0.350   37.903

Atom  SE
Site # 3
     X      Y      Z
  0.113  0.039  0.184
     O        B
    0.350   37.903

Atom  SE
Site # 4
     X      Y      Z
  0.306  0.077  0.156
     O        B
    0.350   37.903

Atom  SE
Site # 5
     X      Y      Z
  0.657  0.091  0.243
     O        B
    0.350   37.903

Atom  SE
Site # 6
     X      Y      Z
  0.301  0.066  0.103
     O        B
    0.350   37.903

Atom  SE
Site # 7
     X      Y      Z
  0.757  0.079  0.598
     O        B
    0.350   37.903

Atom  SE
Site # 8
     X      Y      Z
  0.199  0.118  0.749
     O        B
    0.350   37.903

model
 2898.9034 2743.5746 3117.2821 2899.8217 
 2743.5746 2898.9034 2899.8217 3117.2821 
 3117.2821 2899.8217 3257.8447 2961.4471 
 2899.8217 3117.2821 2961.4471 3257.8447 


filtered? 1 bin 0
sigmah = 2898.9034
model
 2924.1994 2767.0712 3093.3731 2877.2207 
 2767.0712 2924.1994 2877.2207 3093.3731 
 3093.3731 2877.2207 3280.4871 2983.1387 
 2877.2207 3093.3731 2983.1387 3280.4871 


model inverse
   0.0004  -0.0004   0.0005  -0.0005 
  -0.0004   0.0004  -0.0005   0.0005 
   0.0005  -0.0005   0.0007  -0.0007 
  -0.0005   0.0005  -0.0007   0.0007 


model
 1988.5536 1874.6847 2143.9708 1984.5543 
 1874.6847 1988.5536 1984.5543 2143.9708 
 2143.9708 1984.5543 2151.5026 1941.9050 
 1984.5543 2143.9708 1941.9050 2151.5026 


filtered? 1 bin 1
sigmah = 1988.5536
model
 2029.0799 1912.1764 2104.9054 1947.7462 
 1912.1764 2029.0799 1947.7462 2104.9054 
 2104.9054 1947.7462 2189.2361 1977.9594 
 1947.7462 2104.9054 1977.9594 2189.2361 


model inverse
   0.0006  -0.0005   0.0008  -0.0007 
  -0.0005   0.0006  -0.0007   0.0008 
   0.0008  -0.0007   0.0010  -0.0009 
  -0.0007   0.0008  -0.0009   0.0010 


model
 1346.7451 1264.4900 1455.8823 1340.7253 
 1264.4900 1346.7451 1340.7253 1455.8823 
 1455.8823 1340.7253 1387.9582 1243.5418 
 1340.7253 1455.8823 1243.5418 1387.9582 


filtered? 1 bin 2
sigmah = 1346.7451
model
 1392.5910 1306.5908 1410.6339 1298.3451 
 1306.5908 1392.5910 1298.3451 1410.6339 
 1410.6339 1298.3451 1432.7125 1286.0993 
 1298.3451 1410.6339 1286.0993 1432.7125 


model inverse
   0.0008  -0.0007   0.0011  -0.0010 
  -0.0007   0.0008  -0.0010   0.0011 
   0.0011  -0.0010   0.0014  -0.0013 
  -0.0010   0.0011  -0.0013   0.0014 


model
 906.1384 847.3366 982.1172 899.7947 
 847.3366 906.1384 899.7947 982.1172 
 982.1172 899.7947 904.8874 805.0409 
 899.7947 982.1172 805.0409 904.8874 


filtered? 1 bin 3
sigmah = 906.1384
model
 945.0008 882.7727 943.1972 863.5516 
 882.7727 945.0008 863.5516 943.1972 
 943.1972 863.5516 943.9520 842.0139 
 863.5516 943.1972 842.0139 943.9520 


model inverse
   0.0012  -0.0011   0.0015  -0.0014 
  -0.0011   0.0012  -0.0014   0.0015 
   0.0015  -0.0014   0.0020  -0.0018 
  -0.0014   0.0015  -0.0018   0.0020 


model
 613.0862 571.0273 666.1385 607.2560 
 571.0273 613.0862 607.2560 666.1385 
 666.1385 607.2560 590.4915 521.7549 
 607.2560 666.1385 521.7549 590.4915 


filtered? 1 bin 4
sigmah = 613.0862
model
 645.1490 600.0521 633.5072 577.0516 
 600.0521 645.1490 577.0516 633.5072 
 633.5072 577.0516 623.7777 553.1025 
 577.0516 633.5072 553.1025 623.7777 


model inverse
   0.0018  -0.0016   0.0022  -0.0020 
  -0.0016   0.0018  -0.0020   0.0022 
   0.0022  -0.0020   0.0027  -0.0025 
  -0.0020   0.0022  -0.0025   0.0027 


model
 421.9453 391.5579 459.4673 416.9250 
 391.5579 421.9453 416.9250 459.4673 
 459.4673 416.9250 396.0388 347.7677 
 416.9250 459.4673 347.7677 396.0388 


filtered? 1 bin 5
sigmah = 421.9453
model
 446.8238 413.9390 433.8657 393.3504 
 413.9390 446.8238 393.3504 433.8657 
 433.8657 393.3504 422.4466 372.5303 
 393.3504 433.8657 372.5303 422.4466 


model inverse
   0.0026  -0.0022   0.0031  -0.0028 
  -0.0022   0.0026  -0.0028   0.0031 
   0.0031  -0.0028   0.0038  -0.0035 
  -0.0028   0.0031  -0.0035   0.0038 


model
 291.8895 269.8857 318.5347 287.7293 
 269.8857 291.8895 287.7293 318.5347 
 318.5347 287.7293 261.1483 227.8806 
 287.7293 318.5347 227.8806 261.1483 


filtered? 1 bin 6
sigmah = 291.8895
model
 312.2361 288.0612 297.1784 268.1831 
 288.0612 312.2361 268.1831 297.1784 
 297.1784 268.1831 283.6179 248.8410 
 268.1831 297.1784 248.8410 283.6179 


model inverse
   0.0037  -0.0032   0.0044  -0.0040 
  -0.0032   0.0037  -0.0040   0.0044 
   0.0044  -0.0040   0.0052  -0.0048 
  -0.0040   0.0044  -0.0048   0.0052 


model
 202.8503 186.9077 221.8115 199.4919 
 186.9077 202.8503 199.4919 221.8115 
 221.8115 199.4919 173.3539 150.3676 
 199.4919 221.8115 150.3676 173.3539 


filtered? 1 bin 7
sigmah = 202.8503
model
 218.9327 201.1804 204.6247 183.8516 
 201.1804 218.9327 183.8516 204.6247 
 204.6247 183.8516 191.7650 167.4570 
 183.8516 204.6247 167.4570 191.7650 


model inverse
   0.0054  -0.0047   0.0062  -0.0056 
  -0.0047   0.0054  -0.0056   0.0062 
   0.0062  -0.0056   0.0072  -0.0066 
  -0.0056   0.0062  -0.0066   0.0072 


model
 139.8710 128.4447 153.2302 137.2333 
 128.4447 139.8710 137.2333 153.2302 
 153.2302 137.2333   0.0035   0.0035 
 137.2333 153.2302   0.0035   0.0035 


filtered? 1 bin 8
sigmah = 139.8710
model
 168.7129 153.5457 108.4097  97.7211 
 153.5457 168.7129  97.7211 108.4097 
 108.4097  97.7211  69.6914  62.1589 
  97.7211 108.4097  62.1589  69.6914 


model inverse
   0.0155  -0.0139   0.0109  -0.0099 
  -0.0139   0.0155  -0.0099   0.0109 
   0.0109  -0.0099   0.0076  -0.0070 
  -0.0099   0.0109  -0.0070   0.0076 


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113437.5195
 114648.5581 113949.8574 112260.4487 111441.6418 9991.6376 9451.1940 11461.0115 10641.6862
 113949.8574 114651.3831 111434.3946 112271.4188 9450.7201 9989.5831 10643.5390 11461.4092
 112260.4487 111434.3946 111317.8867 110075.6620 11346.8438 10527.7370 11010.1558 10059.6400
 111441.6418 112271.4188 110075.6620 111361.2149 10533.7544 11354.4791 10052.7830 11004.7802
 9991.6376 9450.7201 11346.8438 10533.7544 12408.1953 11722.5441 11739.7971 10917.6959
 9451.1940 9989.5831 10527.7370 11354.4791 11722.5441 12407.2512 10918.7595 11739.5616
 11461.0115 10643.5390 11010.1558 10052.7830 11739.7971 10918.7595 13686.9217 12465.2473
 10641.6862 11461.4092 10059.6400 11004.7802 10917.6959 11739.5616 12465.2473 13688.1011


full inverse
   0.0018  -0.0017  -0.0001   0.0000  -0.0016   0.0016   0.0001  -0.0000
  -0.0017   0.0018   0.0000  -0.0001   0.0016  -0.0016  -0.0000   0.0001
  -0.0001   0.0000   0.0010  -0.0009   0.0001  -0.0000  -0.0008   0.0008
   0.0000  -0.0001  -0.0009   0.0010  -0.0000   0.0001   0.0008  -0.0008
  -0.0016   0.0016   0.0001  -0.0000   0.0016  -0.0015   0.0000  -0.0001
   0.0016  -0.0016  -0.0000   0.0001  -0.0015   0.0016  -0.0001   0.0000
   0.0001  -0.0000  -0.0008   0.0008   0.0000  -0.0001   0.0009  -0.0008
  -0.0000   0.0001   0.0008  -0.0008  -0.0001   0.0000  -0.0008   0.0009


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113412.0879
 114633.6017 113951.7346 112254.4819 111434.8882 9995.6952 9450.4013 11457.3748 10642.7765
 113951.7346 114633.7011 111434.8408 112254.5955 9450.3845 9995.6661 10642.8019 11457.3904
 112254.4819 111434.8408 111299.9681 110079.9024 11345.9177 10530.7430 11011.0929 10056.4450
 111434.8882 112254.5955 110079.9024 111300.3366 10530.7965 11345.9837 10056.3866 11011.0444
 9995.6952 9450.3845 11345.9177 10530.7965 12407.3800 11721.5999 11740.3207 10919.0366
 9450.4013 9995.6661 10530.7430 11345.9837 11721.5999 12407.3738 10919.0442 11740.3186
 11457.3748 10642.8019 11011.0929 10056.3866 11740.3207 10919.0442 13686.6812 12464.5049
 10642.7765 11457.3904 10056.4450 11011.0444 10919.0366 11740.3186 12464.5049 13686.6900


full inverse
   0.0018  -0.0018  -0.0000  -0.0000  -0.0018   0.0017   0.0001  -0.0000
  -0.0018   0.0018  -0.0000  -0.0000   0.0017  -0.0018  -0.0000   0.0001
  -0.0000  -0.0000   0.0010  -0.0010   0.0001  -0.0000  -0.0009   0.0009
  -0.0000  -0.0000  -0.0010   0.0010  -0.0000   0.0001   0.0009  -0.0009
  -0.0018   0.0017   0.0001  -0.0000   0.0019  -0.0018  -0.0001  -0.0000
   0.0017  -0.0018  -0.0000   0.0001  -0.0018   0.0019  -0.0000  -0.0001
   0.0001  -0.0000  -0.0009   0.0009  -0.0001  -0.0000   0.0010  -0.0009
  -0.0000   0.0001   0.0009  -0.0009  -0.0000  -0.0001  -0.0009   0.0010


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113422.0342
 114639.6471 113951.3840 112257.7894 111435.9405 9994.1566 9450.5695 11458.6296 10642.6449
 113951.3840 114639.2918 111435.4528 112258.2483 9450.6321 9994.1262 10642.6782 11458.5665
 112257.7894 111435.4528 111309.4555 110078.6916 11347.1054 10530.6351 11010.1270 10056.5506
 111435.9405 112258.2483 110078.6916 111311.7521 10530.9419 11347.5075 10056.1841 11009.8585
 9994.1566 9450.6321 11347.1054 10530.9419 12407.6065 11721.7933 11740.1186 10918.7823
 9450.5695 9994.1262 10530.6351 11347.5075 11721.7933 12407.5468 10918.8491 11740.1044
 11458.6296 10642.6782 11010.1270 10056.1841 11740.1186 10918.8491 13686.8646 12464.7493
 10642.6449 11458.5665 10056.5506 11009.8585 10918.7823 11740.1044 12464.7493 13686.9380


full inverse
   0.0018  -0.0018  -0.0000  -0.0000  -0.0018   0.0017   0.0001  -0.0000
  -0.0018   0.0018  -0.0000  -0.0000   0.0017  -0.0018  -0.0000   0.0001
  -0.0000  -0.0000   0.0010  -0.0009   0.0001  -0.0000  -0.0009   0.0008
  -0.0000  -0.0000  -0.0009   0.0010  -0.0000   0.0001   0.0008  -0.0009
  -0.0018   0.0017   0.0001  -0.0000   0.0018  -0.0017  -0.0000  -0.0001
   0.0017  -0.0018  -0.0000   0.0001  -0.0017   0.0018  -0.0001  -0.0000
   0.0001  -0.0000  -0.0009   0.0008  -0.0000  -0.0001   0.0010  -0.0009
  -0.0000   0.0001   0.0008  -0.0009  -0.0001  -0.0000  -0.0009   0.0010



BPIII: Warning in method:  Minimizer::reinitializehessian  **reinitializing hessian**

Cycle # 2
Log-likelihood      = 29651102.692
Log-likelihood gain =      0.000
Norm of gradient    =      0.000

Atom  SE
Site # 1
     X      Y      Z
  0.760  0.095  0.650
     O        B
    0.350   37.903

Atom  SE
Site # 2
     X      Y      Z
  0.570  0.061  0.683
     O        B
    0.350   37.903

Atom  SE
Site # 3
     X      Y      Z
  0.113  0.039  0.184
     O        B
    0.350   37.903

Atom  SE
Site # 4
     X      Y      Z
  0.306  0.077  0.156
     O        B
    0.350   37.903

Atom  SE
Site # 5
     X      Y      Z
  0.657  0.091  0.243
     O        B
    0.350   37.903

Atom  SE
Site # 6
     X      Y      Z
  0.301  0.066  0.103
     O        B
    0.350   37.903

Atom  SE
Site # 7
     X      Y      Z
  0.757  0.079  0.598
     O        B
    0.350   37.903

Atom  SE
Site # 8
     X      Y      Z
  0.199  0.118  0.749
     O        B
    0.350   37.903

Refinement cycle

Number of parameters being refined: 57
Consisting of...
Luzzati parameters: 17
Atomic parameters: 40

Number of reflections selected: 19377

model
 2898.9034 2743.5746 3117.2821 2899.8217 
 2743.5746 2898.9034 2899.8217 3117.2821 
 3117.2821 2899.8217 3257.8447 2961.4471 
 2899.8217 3117.2821 2961.4471 3257.8447 


filtered? 1 bin 0
sigmah = 2898.9034
model
 2924.1994 2767.0712 3093.3731 2877.2207 
 2767.0712 2924.1994 2877.2207 3093.3731 
 3093.3731 2877.2207 3280.4871 2983.1387 
 2877.2207 3093.3731 2983.1387 3280.4871 


model inverse
   0.0004  -0.0004   0.0005  -0.0005 
  -0.0004   0.0004  -0.0005   0.0005 
   0.0005  -0.0005   0.0007  -0.0007 
  -0.0005   0.0005  -0.0007   0.0007 


model
 1988.5536 1874.6847 2143.9708 1984.5543 
 1874.6847 1988.5536 1984.5543 2143.9708 
 2143.9708 1984.5543 2151.5026 1941.9050 
 1984.5543 2143.9708 1941.9050 2151.5026 


filtered? 1 bin 1
sigmah = 1988.5536
model
 2029.0799 1912.1764 2104.9054 1947.7462 
 1912.1764 2029.0799 1947.7462 2104.9054 
 2104.9054 1947.7462 2189.2361 1977.9594 
 1947.7462 2104.9054 1977.9594 2189.2361 


model inverse
   0.0006  -0.0005   0.0008  -0.0007 
  -0.0005   0.0006  -0.0007   0.0008 
   0.0008  -0.0007   0.0010  -0.0009 
  -0.0007   0.0008  -0.0009   0.0010 


model
 1346.7451 1264.4900 1455.8823 1340.7253 
 1264.4900 1346.7451 1340.7253 1455.8823 
 1455.8823 1340.7253 1387.9582 1243.5418 
 1340.7253 1455.8823 1243.5418 1387.9582 


filtered? 1 bin 2
sigmah = 1346.7451
model
 1392.5910 1306.5908 1410.6339 1298.3451 
 1306.5908 1392.5910 1298.3451 1410.6339 
 1410.6339 1298.3451 1432.7125 1286.0993 
 1298.3451 1410.6339 1286.0993 1432.7125 


model inverse
   0.0008  -0.0007   0.0011  -0.0010 
  -0.0007   0.0008  -0.0010   0.0011 
   0.0011  -0.0010   0.0014  -0.0013 
  -0.0010   0.0011  -0.0013   0.0014 


model
 906.1384 847.3366 982.1172 899.7947 
 847.3366 906.1384 899.7947 982.1172 
 982.1172 899.7947 904.8874 805.0409 
 899.7947 982.1172 805.0409 904.8874 


filtered? 1 bin 3
sigmah = 906.1384
model
 945.0008 882.7727 943.1972 863.5516 
 882.7727 945.0008 863.5516 943.1972 
 943.1972 863.5516 943.9520 842.0139 
 863.5516 943.1972 842.0139 943.9520 


model inverse
   0.0012  -0.0011   0.0015  -0.0014 
  -0.0011   0.0012  -0.0014   0.0015 
   0.0015  -0.0014   0.0020  -0.0018 
  -0.0014   0.0015  -0.0018   0.0020 


model
 613.0862 571.0273 666.1385 607.2560 
 571.0273 613.0862 607.2560 666.1385 
 666.1385 607.2560 590.4915 521.7549 
 607.2560 666.1385 521.7549 590.4915 


filtered? 1 bin 4
sigmah = 613.0862
model
 645.1490 600.0521 633.5072 577.0516 
 600.0521 645.1490 577.0516 633.5072 
 633.5072 577.0516 623.7777 553.1025 
 577.0516 633.5072 553.1025 623.7777 


model inverse
   0.0018  -0.0016   0.0022  -0.0020 
  -0.0016   0.0018  -0.0020   0.0022 
   0.0022  -0.0020   0.0027  -0.0025 
  -0.0020   0.0022  -0.0025   0.0027 


model
 421.9453 391.5579 459.4673 416.9250 
 391.5579 421.9453 416.9250 459.4673 
 459.4673 416.9250 396.0388 347.7677 
 416.9250 459.4673 347.7677 396.0388 


filtered? 1 bin 5
sigmah = 421.9453
model
 446.8238 413.9390 433.8657 393.3504 
 413.9390 446.8238 393.3504 433.8657 
 433.8657 393.3504 422.4466 372.5303 
 393.3504 433.8657 372.5303 422.4466 


model inverse
   0.0026  -0.0022   0.0031  -0.0028 
  -0.0022   0.0026  -0.0028   0.0031 
   0.0031  -0.0028   0.0038  -0.0035 
  -0.0028   0.0031  -0.0035   0.0038 


model
 291.8895 269.8857 318.5347 287.7293 
 269.8857 291.8895 287.7293 318.5347 
 318.5347 287.7293 261.1483 227.8806 
 287.7293 318.5347 227.8806 261.1483 


filtered? 1 bin 6
sigmah = 291.8895
model
 312.2361 288.0612 297.1784 268.1831 
 288.0612 312.2361 268.1831 297.1784 
 297.1784 268.1831 283.6179 248.8410 
 268.1831 297.1784 248.8410 283.6179 


model inverse
   0.0037  -0.0032   0.0044  -0.0040 
  -0.0032   0.0037  -0.0040   0.0044 
   0.0044  -0.0040   0.0052  -0.0048 
  -0.0040   0.0044  -0.0048   0.0052 


model
 202.8503 186.9077 221.8115 199.4919 
 186.9077 202.8503 199.4919 221.8115 
 221.8115 199.4919 173.3539 150.3676 
 199.4919 221.8115 150.3676 173.3539 


filtered? 1 bin 7
sigmah = 202.8503
model
 218.9327 201.1804 204.6247 183.8516 
 201.1804 218.9327 183.8516 204.6247 
 204.6247 183.8516 191.7650 167.4570 
 183.8516 204.6247 167.4570 191.7650 


model inverse
   0.0054  -0.0047   0.0062  -0.0056 
  -0.0047   0.0054  -0.0056   0.0062 
   0.0062  -0.0056   0.0072  -0.0066 
  -0.0056   0.0062  -0.0066   0.0072 


model
 139.8710 128.4447 153.2302 137.2333 
 128.4447 139.8710 137.2333 153.2302 
 153.2302 137.2333   0.0035   0.0035 
 137.2333 153.2302   0.0035   0.0035 


filtered? 1 bin 8
sigmah = 139.8710
model
 168.7129 153.5457 108.4097  97.7211 
 153.5457 168.7129  97.7211 108.4097 
 108.4097  97.7211  69.6914  62.1589 
  97.7211 108.4097  62.1589  69.6914 


model inverse
   0.0155  -0.0139   0.0109  -0.0099 
  -0.0139   0.0155  -0.0099   0.0109 
   0.0109  -0.0099   0.0076  -0.0070 
  -0.0099   0.0109  -0.0070   0.0076 


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113437.5195
 114648.5581 113949.8574 112260.4487 111441.6418 9991.6376 9451.1940 11461.0115 10641.6862
 113949.8574 114651.3831 111434.3946 112271.4188 9450.7201 9989.5831 10643.5390 11461.4092
 112260.4487 111434.3946 111317.8867 110075.6620 11346.8438 10527.7370 11010.1558 10059.6400
 111441.6418 112271.4188 110075.6620 111361.2149 10533.7544 11354.4791 10052.7830 11004.7802
 9991.6376 9450.7201 11346.8438 10533.7544 12408.1953 11722.5441 11739.7971 10917.6959
 9451.1940 9989.5831 10527.7370 11354.4791 11722.5441 12407.2512 10918.7595 11739.5616
 11461.0115 10643.5390 11010.1558 10052.7830 11739.7971 10918.7595 13686.9217 12465.2473
 10641.6862 11461.4092 10059.6400 11004.7802 10917.6959 11739.5616 12465.2473 13688.1011


full inverse
   0.0018  -0.0017  -0.0001   0.0000  -0.0016   0.0016   0.0001  -0.0000
  -0.0017   0.0018   0.0000  -0.0001   0.0016  -0.0016  -0.0000   0.0001
  -0.0001   0.0000   0.0010  -0.0009   0.0001  -0.0000  -0.0008   0.0008
   0.0000  -0.0001  -0.0009   0.0010  -0.0000   0.0001   0.0008  -0.0008
  -0.0016   0.0016   0.0001  -0.0000   0.0016  -0.0015   0.0000  -0.0001
   0.0016  -0.0016  -0.0000   0.0001  -0.0015   0.0016  -0.0001   0.0000
   0.0001  -0.0000  -0.0008   0.0008   0.0000  -0.0001   0.0009  -0.0008
  -0.0000   0.0001   0.0008  -0.0008  -0.0001   0.0000  -0.0008   0.0009


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113412.0879
 114633.6017 113951.7346 112254.4819 111434.8882 9995.6952 9450.4013 11457.3748 10642.7765
 113951.7346 114633.7011 111434.8408 112254.5955 9450.3845 9995.6661 10642.8019 11457.3904
 112254.4819 111434.8408 111299.9681 110079.9024 11345.9177 10530.7430 11011.0929 10056.4450
 111434.8882 112254.5955 110079.9024 111300.3366 10530.7965 11345.9837 10056.3866 11011.0444
 9995.6952 9450.3845 11345.9177 10530.7965 12407.3800 11721.5999 11740.3207 10919.0366
 9450.4013 9995.6661 10530.7430 11345.9837 11721.5999 12407.3738 10919.0442 11740.3186
 11457.3748 10642.8019 11011.0929 10056.3866 11740.3207 10919.0442 13686.6812 12464.5049
 10642.7765 11457.3904 10056.4450 11011.0444 10919.0366 11740.3186 12464.5049 13686.6900


full inverse
   0.0018  -0.0018  -0.0000  -0.0000  -0.0018   0.0017   0.0001  -0.0000
  -0.0018   0.0018  -0.0000  -0.0000   0.0017  -0.0018  -0.0000   0.0001
  -0.0000  -0.0000   0.0010  -0.0010   0.0001  -0.0000  -0.0009   0.0009
  -0.0000  -0.0000  -0.0010   0.0010  -0.0000   0.0001   0.0009  -0.0009
  -0.0018   0.0017   0.0001  -0.0000   0.0019  -0.0018  -0.0001  -0.0000
   0.0017  -0.0018  -0.0000   0.0001  -0.0018   0.0019  -0.0000  -0.0001
   0.0001  -0.0000  -0.0009   0.0009  -0.0001  -0.0000   0.0010  -0.0009
  -0.0000   0.0001   0.0009  -0.0009  -0.0000  -0.0001  -0.0009   0.0010


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113422.0342
 114639.6471 113951.3840 112257.7894 111435.9405 9994.1566 9450.5695 11458.6296 10642.6449
 113951.3840 114639.2918 111435.4528 112258.2483 9450.6321 9994.1262 10642.6782 11458.5665
 112257.7894 111435.4528 111309.4555 110078.6916 11347.1054 10530.6351 11010.1270 10056.5506
 111435.9405 112258.2483 110078.6916 111311.7521 10530.9419 11347.5075 10056.1841 11009.8585
 9994.1566 9450.6321 11347.1054 10530.9419 12407.6065 11721.7933 11740.1186 10918.7823
 9450.5695 9994.1262 10530.6351 11347.5075 11721.7933 12407.5468 10918.8491 11740.1044
 11458.6296 10642.6782 11010.1270 10056.1841 11740.1186 10918.8491 13686.8646 12464.7493
 10642.6449 11458.5665 10056.5506 11009.8585 10918.7823 11740.1044 12464.7493 13686.9380


full inverse
   0.0018  -0.0018  -0.0000  -0.0000  -0.0018   0.0017   0.0001  -0.0000
  -0.0018   0.0018  -0.0000  -0.0000   0.0017  -0.0018  -0.0000   0.0001
  -0.0000  -0.0000   0.0010  -0.0009   0.0001  -0.0000  -0.0009   0.0008
  -0.0000  -0.0000  -0.0009   0.0010  -0.0000   0.0001   0.0008  -0.0009
  -0.0018   0.0017   0.0001  -0.0000   0.0018  -0.0017  -0.0000  -0.0001
   0.0017  -0.0018  -0.0000   0.0001  -0.0017   0.0018  -0.0001  -0.0000
   0.0001  -0.0000  -0.0009   0.0008  -0.0000  -0.0001   0.0010  -0.0009
  -0.0000   0.0001   0.0008  -0.0009  -0.0001  -0.0000  -0.0009   0.0010


Crystal information
Maximum number of reflections: 19448
Number of datasets: 2

Space group information
Space group name: C 2 2 21
Space group number: 20
Point group: PG222
Number of symmetry operators: 8
Number of primitive symmetry operators: 4
Lattice type: C
Crystal system: Orthorhombic

Dataset  1
Anomalous data present
Cell Dimensions
  96.00   120.00   166.13    90.00    90.00    90.00


 $TABLE: Dataset PEAK_1_1 Signal to noise ratio vs. 1/Res^2:
$GRAPHS: F/SigmaF    vs. 1/Res^2:N:4,6:
       : Dano/SigDano vs. 1/Res^2:N:4,7:
$$
 Bin  HiRes  LoRes  1/Res^2    Refls    F/SigmaF   AnoRefls    Dano/SigDano $$
$$
  1   19.86   7.07  0.00314    1100       76.61      1099          3.39
  2    7.07   5.17  0.00722    1877       63.45      1877          2.95
  3    5.17   4.27  0.01152    1946       60.48      1946          2.27
  4    4.27   3.72  0.01594    2287       55.96      2287          1.90
  5    3.72   3.34  0.02037    2603       41.54      2602          1.54
  6    3.34   3.05  0.02465    3086       33.24      3086          1.38
  7    3.05   2.83  0.02892    2654       21.51      2652          1.13
  8    2.83   2.65  0.03317    2195       19.55      2193          1.08
  9    2.65   2.50  0.03754    1339       15.86      1339          0.93
$$


 $TABLE: Dataset PEAK_1_1 Normalization statistics vs. 1/Res^2:
$GRAPHS: SigmaN    vs. 1/Res^2:N:4,6:
       : SigmaH    vs. 1/Res^2:N:4,8:
       : SigmaDano vs. 1/Res^2:N:4,9:
       : Variance  vs. 1/Res^2:N:4,10:
$$
 Bin  HiRes  LoRes  1/Res^2    Refls    SigmaN    SigmaNref      SigmaH      SigmaDano  Variance $$
$$
  1   19.86   7.07  0.00314    1100    28352.67    28352.67     2898.90        530.54       0.00
  2    7.07   5.17  0.00722    1877    25069.82    25069.82     1988.55        411.12       0.00
  3    5.17   4.27  0.01152    1946    33424.41    33424.41     1346.75        344.67       0.00
  4    4.27   3.72  0.01594    2287    34200.78    34200.78      906.14        288.21       0.00
  5    3.72   3.34  0.02037    2603    22958.67    22958.67      613.09        247.81       0.00
  6    3.34   3.05  0.02465    3086    15649.11    15649.11      421.95        235.98       0.00
  7    3.05   2.83  0.02892    2654     8767.31     8767.31      291.89        239.12       0.00
  8    2.83   2.65  0.03317    2195     6900.18     6900.18      202.85        214.57       0.00
  9    2.65   2.50  0.03754    1339     4957.27     4957.27      139.87        195.69       0.00
$$

Dataset  2
Anomalous data present
Cell Dimensions
  96.00   120.00   166.13    90.00    90.00    90.00


 $TABLE: Dataset INFL_1_2 Signal to noise ratio vs. 1/Res^2:
$GRAPHS: F/SigmaF    vs. 1/Res^2:N:4,6:
       : Dano/SigDano vs. 1/Res^2:N:4,7:
$$
 Bin  HiRes  LoRes  1/Res^2    Refls    F/SigmaF   AnoRefls    Dano/SigDano $$
$$
  1   19.86   6.71  0.00349    1334       72.78      1334          1.93
  2    6.71   4.89  0.00807    2175       62.27      2175          1.72
  3    4.89   4.03  0.01299    2237       56.62      2237          1.30
  4    4.03   3.51  0.01785    2643       47.51      2643          1.12
  5    3.51   3.15  0.02277    3043       33.40      3043          1.00
  6    3.15   2.88  0.02743    2611       22.67      2611          0.88
  7    2.88   2.67  0.03234    2082       19.55      2082          0.85
  8    2.67   2.50  0.03721    1134       15.86      1134          0.73
$$


 $TABLE: Dataset INFL_1_2 Normalization statistics vs. 1/Res^2:
$GRAPHS: SigmaN    vs. 1/Res^2:N:4,6:
       : SigmaH    vs. 1/Res^2:N:4,8:
       : SigmaDano vs. 1/Res^2:N:4,9:
       : Variance  vs. 1/Res^2:N:4,10:
$$
 Bin  HiRes  LoRes  1/Res^2    Refls    SigmaN    SigmaNref      SigmaH      SigmaDano  Variance $$
$$
  1   19.86   6.71  0.00349    1334    27510.09    27831.78     3257.84        174.59       0.00
  2    6.71   4.89  0.00807    2175    27005.06    26399.46     2151.50        156.28       0.00
  3    4.89   4.03  0.01299    2237    35030.35    35765.63     1387.96        141.78       0.00
  4    4.03   3.51  0.01785    2643    29035.50    29194.52      904.89        134.79       0.00
  5    3.51   3.15  0.02277    3043    17079.33    18326.46      590.49        156.68       0.00
  6    3.15   2.88  0.02743    2611     9964.07    10694.61      396.04        175.46       0.00
  7    2.88   2.67  0.03234    2082     7079.33     7285.13      261.15        169.82       0.00
  8    2.67   2.50  0.03721    1134     5019.86     5067.08      173.35        148.94       0.00
$$

model
 2898.9034 2743.5746 3117.2821 2899.8217 
 2743.5746 2898.9034 2899.8217 3117.2821 
 3117.2821 2899.8217 3257.8447 2961.4471 
 2899.8217 3117.2821 2961.4471 3257.8447 


filtered? 1 bin 0
sigmah = 2898.9034
model
 2924.1994 2767.0712 3093.3731 2877.2207 
 2767.0712 2924.1994 2877.2207 3093.3731 
 3093.3731 2877.2207 3280.4871 2983.1387 
 2877.2207 3093.3731 2983.1387 3280.4871 


model inverse
   0.0004  -0.0004   0.0005  -0.0005 
  -0.0004   0.0004  -0.0005   0.0005 
   0.0005  -0.0005   0.0007  -0.0007 
  -0.0005   0.0005  -0.0007   0.0007 


model
 1988.5536 1874.6847 2143.9708 1984.5543 
 1874.6847 1988.5536 1984.5543 2143.9708 
 2143.9708 1984.5543 2151.5026 1941.9050 
 1984.5543 2143.9708 1941.9050 2151.5026 


filtered? 1 bin 1
sigmah = 1988.5536
model
 2029.0799 1912.1764 2104.9054 1947.7462 
 1912.1764 2029.0799 1947.7462 2104.9054 
 2104.9054 1947.7462 2189.2361 1977.9594 
 1947.7462 2104.9054 1977.9594 2189.2361 


model inverse
   0.0006  -0.0005   0.0008  -0.0007 
  -0.0005   0.0006  -0.0007   0.0008 
   0.0008  -0.0007   0.0010  -0.0009 
  -0.0007   0.0008  -0.0009   0.0010 


model
 1346.7451 1264.4900 1455.8823 1340.7253 
 1264.4900 1346.7451 1340.7253 1455.8823 
 1455.8823 1340.7253 1387.9582 1243.5418 
 1340.7253 1455.8823 1243.5418 1387.9582 


filtered? 1 bin 2
sigmah = 1346.7451
model
 1392.5910 1306.5908 1410.6339 1298.3451 
 1306.5908 1392.5910 1298.3451 1410.6339 
 1410.6339 1298.3451 1432.7125 1286.0993 
 1298.3451 1410.6339 1286.0993 1432.7125 


model inverse
   0.0008  -0.0007   0.0011  -0.0010 
  -0.0007   0.0008  -0.0010   0.0011 
   0.0011  -0.0010   0.0014  -0.0013 
  -0.0010   0.0011  -0.0013   0.0014 


model
 906.1384 847.3366 982.1172 899.7947 
 847.3366 906.1384 899.7947 982.1172 
 982.1172 899.7947 904.8874 805.0409 
 899.7947 982.1172 805.0409 904.8874 


filtered? 1 bin 3
sigmah = 906.1384
model
 945.0008 882.7727 943.1972 863.5516 
 882.7727 945.0008 863.5516 943.1972 
 943.1972 863.5516 943.9520 842.0139 
 863.5516 943.1972 842.0139 943.9520 


model inverse
   0.0012  -0.0011   0.0015  -0.0014 
  -0.0011   0.0012  -0.0014   0.0015 
   0.0015  -0.0014   0.0020  -0.0018 
  -0.0014   0.0015  -0.0018   0.0020 


model
 613.0862 571.0273 666.1385 607.2560 
 571.0273 613.0862 607.2560 666.1385 
 666.1385 607.2560 590.4915 521.7549 
 607.2560 666.1385 521.7549 590.4915 


filtered? 1 bin 4
sigmah = 613.0862
model
 645.1490 600.0521 633.5072 577.0516 
 600.0521 645.1490 577.0516 633.5072 
 633.5072 577.0516 623.7777 553.1025 
 577.0516 633.5072 553.1025 623.7777 


model inverse
   0.0018  -0.0016   0.0022  -0.0020 
  -0.0016   0.0018  -0.0020   0.0022 
   0.0022  -0.0020   0.0027  -0.0025 
  -0.0020   0.0022  -0.0025   0.0027 


model
 421.9453 391.5579 459.4673 416.9250 
 391.5579 421.9453 416.9250 459.4673 
 459.4673 416.9250 396.0388 347.7677 
 416.9250 459.4673 347.7677 396.0388 


filtered? 1 bin 5
sigmah = 421.9453
model
 446.8238 413.9390 433.8657 393.3504 
 413.9390 446.8238 393.3504 433.8657 
 433.8657 393.3504 422.4466 372.5303 
 393.3504 433.8657 372.5303 422.4466 


model inverse
   0.0026  -0.0022   0.0031  -0.0028 
  -0.0022   0.0026  -0.0028   0.0031 
   0.0031  -0.0028   0.0038  -0.0035 
  -0.0028   0.0031  -0.0035   0.0038 


model
 291.8895 269.8857 318.5347 287.7293 
 269.8857 291.8895 287.7293 318.5347 
 318.5347 287.7293 261.1483 227.8806 
 287.7293 318.5347 227.8806 261.1483 


filtered? 1 bin 6
sigmah = 291.8895
model
 312.2361 288.0612 297.1784 268.1831 
 288.0612 312.2361 268.1831 297.1784 
 297.1784 268.1831 283.6179 248.8410 
 268.1831 297.1784 248.8410 283.6179 


model inverse
   0.0037  -0.0032   0.0044  -0.0040 
  -0.0032   0.0037  -0.0040   0.0044 
   0.0044  -0.0040   0.0052  -0.0048 
  -0.0040   0.0044  -0.0048   0.0052 


model
 202.8503 186.9077 221.8115 199.4919 
 186.9077 202.8503 199.4919 221.8115 
 221.8115 199.4919 173.3539 150.3676 
 199.4919 221.8115 150.3676 173.3539 


filtered? 1 bin 7
sigmah = 202.8503
model
 218.9327 201.1804 204.6247 183.8516 
 201.1804 218.9327 183.8516 204.6247 
 204.6247 183.8516 191.7650 167.4570 
 183.8516 204.6247 167.4570 191.7650 


model inverse
   0.0054  -0.0047   0.0062  -0.0056 
  -0.0047   0.0054  -0.0056   0.0062 
   0.0062  -0.0056   0.0072  -0.0066 
  -0.0056   0.0062  -0.0066   0.0072 


model
 139.8710 128.4447 153.2302 137.2333 
 128.4447 139.8710 137.2333 153.2302 
 153.2302 137.2333   0.0035   0.0035 
 137.2333 153.2302   0.0035   0.0035 


filtered? 1 bin 8
sigmah = 139.8710
model
 168.7129 153.5457 108.4097  97.7211 
 153.5457 168.7129  97.7211 108.4097 
 108.4097  97.7211  69.6914  62.1589 
  97.7211 108.4097  62.1589  69.6914 


model inverse
   0.0155  -0.0139   0.0109  -0.0099 
  -0.0139   0.0155  -0.0099   0.0109 
   0.0109  -0.0099   0.0076  -0.0070 
  -0.0099   0.0109  -0.0070   0.0076 


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113437.5195
 114648.5581 113949.8574 112260.4487 111441.6418 9991.6376 9451.1940 11461.0115 10641.6862
 113949.8574 114651.3831 111434.3946 112271.4188 9450.7201 9989.5831 10643.5390 11461.4092
 112260.4487 111434.3946 111317.8867 110075.6620 11346.8438 10527.7370 11010.1558 10059.6400
 111441.6418 112271.4188 110075.6620 111361.2149 10533.7544 11354.4791 10052.7830 11004.7802
 9991.6376 9450.7201 11346.8438 10533.7544 12408.1953 11722.5441 11739.7971 10917.6959
 9451.1940 9989.5831 10527.7370 11354.4791 11722.5441 12407.2512 10918.7595 11739.5616
 11461.0115 10643.5390 11010.1558 10052.7830 11739.7971 10918.7595 13686.9217 12465.2473
 10641.6862 11461.4092 10059.6400 11004.7802 10917.6959 11739.5616 12465.2473 13688.1011


full inverse
   0.0018  -0.0017  -0.0001   0.0000  -0.0016   0.0016   0.0001  -0.0000
  -0.0017   0.0018   0.0000  -0.0001   0.0016  -0.0016  -0.0000   0.0001
  -0.0001   0.0000   0.0010  -0.0009   0.0001  -0.0000  -0.0008   0.0008
   0.0000  -0.0001  -0.0009   0.0010  -0.0000   0.0001   0.0008  -0.0008
  -0.0016   0.0016   0.0001  -0.0000   0.0016  -0.0015   0.0000  -0.0001
   0.0016  -0.0016  -0.0000   0.0001  -0.0015   0.0016  -0.0001   0.0000
   0.0001  -0.0000  -0.0008   0.0008   0.0000  -0.0001   0.0009  -0.0008
  -0.0000   0.0001   0.0008  -0.0008  -0.0001   0.0000  -0.0008   0.0009


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113412.0879
 114633.6017 113951.7346 112254.4819 111434.8882 9995.6952 9450.4013 11457.3748 10642.7765
 113951.7346 114633.7011 111434.8408 112254.5955 9450.3845 9995.6661 10642.8019 11457.3904
 112254.4819 111434.8408 111299.9681 110079.9024 11345.9177 10530.7430 11011.0929 10056.4450
 111434.8882 112254.5955 110079.9024 111300.3366 10530.7965 11345.9837 10056.3866 11011.0444
 9995.6952 9450.3845 11345.9177 10530.7965 12407.3800 11721.5999 11740.3207 10919.0366
 9450.4013 9995.6661 10530.7430 11345.9837 11721.5999 12407.3738 10919.0442 11740.3186
 11457.3748 10642.8019 11011.0929 10056.3866 11740.3207 10919.0442 13686.6812 12464.5049
 10642.7765 11457.3904 10056.4450 11011.0444 10919.0366 11740.3186 12464.5049 13686.6900


full inverse
   0.0018  -0.0018  -0.0000  -0.0000  -0.0018   0.0017   0.0001  -0.0000
  -0.0018   0.0018  -0.0000  -0.0000   0.0017  -0.0018  -0.0000   0.0001
  -0.0000  -0.0000   0.0010  -0.0010   0.0001  -0.0000  -0.0009   0.0009
  -0.0000  -0.0000  -0.0010   0.0010  -0.0000   0.0001   0.0009  -0.0009
  -0.0018   0.0017   0.0001  -0.0000   0.0019  -0.0018  -0.0001  -0.0000
   0.0017  -0.0018  -0.0000   0.0001  -0.0018   0.0019  -0.0000  -0.0001
   0.0001  -0.0000  -0.0009   0.0009  -0.0001  -0.0000   0.0010  -0.0009
  -0.0000   0.0001   0.0009  -0.0009  -0.0000  -0.0001  -0.0009   0.0010


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113422.0342
 114639.6471 113951.3840 112257.7894 111435.9405 9994.1566 9450.5695 11458.6296 10642.6449
 113951.3840 114639.2918 111435.4528 112258.2483 9450.6321 9994.1262 10642.6782 11458.5665
 112257.7894 111435.4528 111309.4555 110078.6916 11347.1054 10530.6351 11010.1270 10056.5506
 111435.9405 112258.2483 110078.6916 111311.7521 10530.9419 11347.5075 10056.1841 11009.8585
 9994.1566 9450.6321 11347.1054 10530.9419 12407.6065 11721.7933 11740.1186 10918.7823
 9450.5695 9994.1262 10530.6351 11347.5075 11721.7933 12407.5468 10918.8491 11740.1044
 11458.6296 10642.6782 11010.1270 10056.1841 11740.1186 10918.8491 13686.8646 12464.7493
 10642.6449 11458.5665 10056.5506 11009.8585 10918.7823 11740.1044 12464.7493 13686.9380


full inverse
   0.0018  -0.0018  -0.0000  -0.0000  -0.0018   0.0017   0.0001  -0.0000
  -0.0018   0.0018  -0.0000  -0.0000   0.0017  -0.0018  -0.0000   0.0001
  -0.0000  -0.0000   0.0010  -0.0009   0.0001  -0.0000  -0.0009   0.0008
  -0.0000  -0.0000  -0.0009   0.0010  -0.0000   0.0001   0.0008  -0.0009
  -0.0018   0.0017   0.0001  -0.0000   0.0018  -0.0017  -0.0000  -0.0001
   0.0017  -0.0018  -0.0000   0.0001  -0.0017   0.0018  -0.0001  -0.0000
   0.0001  -0.0000  -0.0009   0.0008  -0.0000  -0.0001   0.0010  -0.0009
  -0.0000   0.0001   0.0008  -0.0009  -0.0001  -0.0000  -0.0009   0.0010


Maximum number of iterations: 114
Cycle # 1
Log-likelihood      = 29651102.692
Log-likelihood gain =      0.000
Norm of gradient    =      0.000

 $TABLE: Cycle 1 Dataset PEAK_1_1 Luzzati parameters vs. 1/Res^2 - iso, ano:
$GRAPHS: Luzzati anom parameters vs. 1/Res^2:N:4,5:
$$
 Bin   HiRes  LoRes  1/Res^2  Anomalous  $$
$$
  1   19.86    7.07  0.00314    0.77500    
  2    7.07    5.17  0.00722    0.77500    
  3    5.17    4.27  0.01152    0.77500    
  4    4.27    3.72  0.01594    0.77500    
  5    3.72    3.34  0.02037    0.77500    
  6    3.34    3.05  0.02465    0.77500    
  7    3.05    2.83  0.02892    0.77500    
  8    2.83    2.65  0.03317    0.77500    
  9    2.65    2.50  0.03754    0.77500    
$$


 $TABLE: Cycle 1 Dataset INFL_1_2 Luzzati parameters vs. 1/Res^2 - iso, ano:
$GRAPHS: Luzzati anom parameters vs. 1/Res^2:N:4,5:
$$
 Bin   HiRes  LoRes  1/Res^2  Anomalous  $$
$$
  1   19.86    6.71  0.00349    0.77500    
  2    6.71    4.89  0.00807    0.77500    
  3    4.89    4.03  0.01299    0.77500    
  4    4.03    3.51  0.01785    0.77500    
  5    3.51    3.15  0.02277    0.77500    
  6    3.15    2.88  0.02743    0.77500    
  7    2.88    2.67  0.03234    0.77500    
  8    2.67    2.50  0.03721    0.77500    
$$


Atom  SE
Site # 1
     X      Y      Z
  0.760  0.095  0.650
     O        B
    0.350   37.903

Atom  SE
Site # 2
     X      Y      Z
  0.570  0.061  0.683
     O        B
    0.350   37.903

Atom  SE
Site # 3
     X      Y      Z
  0.113  0.039  0.184
     O        B
    0.350   37.903

Atom  SE
Site # 4
     X      Y      Z
  0.306  0.077  0.156
     O        B
    0.350   37.903

Atom  SE
Site # 5
     X      Y      Z
  0.657  0.091  0.243
     O        B
    0.350   37.903

Atom  SE
Site # 6
     X      Y      Z
  0.301  0.066  0.103
     O        B
    0.350   37.903

Atom  SE
Site # 7
     X      Y      Z
  0.757  0.079  0.598
     O        B
    0.350   37.903

Atom  SE
Site # 8
     X      Y      Z
  0.199  0.118  0.749
     O        B
    0.350   37.903

model
 2898.9034 2743.5746 3117.2821 2899.8217 
 2743.5746 2898.9034 2899.8217 3117.2821 
 3117.2821 2899.8217 3257.8447 2961.4471 
 2899.8217 3117.2821 2961.4471 3257.8447 


filtered? 1 bin 0
sigmah = 2898.9034
model
 2924.1994 2767.0712 3093.3731 2877.2207 
 2767.0712 2924.1994 2877.2207 3093.3731 
 3093.3731 2877.2207 3280.4871 2983.1387 
 2877.2207 3093.3731 2983.1387 3280.4871 


model inverse
   0.0004  -0.0004   0.0005  -0.0005 
  -0.0004   0.0004  -0.0005   0.0005 
   0.0005  -0.0005   0.0007  -0.0007 
  -0.0005   0.0005  -0.0007   0.0007 


model
 1988.5536 1874.6847 2143.9708 1984.5543 
 1874.6847 1988.5536 1984.5543 2143.9708 
 2143.9708 1984.5543 2151.5026 1941.9050 
 1984.5543 2143.9708 1941.9050 2151.5026 


filtered? 1 bin 1
sigmah = 1988.5536
model
 2029.0799 1912.1764 2104.9054 1947.7462 
 1912.1764 2029.0799 1947.7462 2104.9054 
 2104.9054 1947.7462 2189.2361 1977.9594 
 1947.7462 2104.9054 1977.9594 2189.2361 


model inverse
   0.0006  -0.0005   0.0008  -0.0007 
  -0.0005   0.0006  -0.0007   0.0008 
   0.0008  -0.0007   0.0010  -0.0009 
  -0.0007   0.0008  -0.0009   0.0010 


model
 1346.7451 1264.4900 1455.8823 1340.7253 
 1264.4900 1346.7451 1340.7253 1455.8823 
 1455.8823 1340.7253 1387.9582 1243.5418 
 1340.7253 1455.8823 1243.5418 1387.9582 


filtered? 1 bin 2
sigmah = 1346.7451
model
 1392.5910 1306.5908 1410.6339 1298.3451 
 1306.5908 1392.5910 1298.3451 1410.6339 
 1410.6339 1298.3451 1432.7125 1286.0993 
 1298.3451 1410.6339 1286.0993 1432.7125 


model inverse
   0.0008  -0.0007   0.0011  -0.0010 
  -0.0007   0.0008  -0.0010   0.0011 
   0.0011  -0.0010   0.0014  -0.0013 
  -0.0010   0.0011  -0.0013   0.0014 


model
 906.1384 847.3366 982.1172 899.7947 
 847.3366 906.1384 899.7947 982.1172 
 982.1172 899.7947 904.8874 805.0409 
 899.7947 982.1172 805.0409 904.8874 


filtered? 1 bin 3
sigmah = 906.1384
model
 945.0008 882.7727 943.1972 863.5516 
 882.7727 945.0008 863.5516 943.1972 
 943.1972 863.5516 943.9520 842.0139 
 863.5516 943.1972 842.0139 943.9520 


model inverse
   0.0012  -0.0011   0.0015  -0.0014 
  -0.0011   0.0012  -0.0014   0.0015 
   0.0015  -0.0014   0.0020  -0.0018 
  -0.0014   0.0015  -0.0018   0.0020 


model
 613.0862 571.0273 666.1385 607.2560 
 571.0273 613.0862 607.2560 666.1385 
 666.1385 607.2560 590.4915 521.7549 
 607.2560 666.1385 521.7549 590.4915 


filtered? 1 bin 4
sigmah = 613.0862
model
 645.1490 600.0521 633.5072 577.0516 
 600.0521 645.1490 577.0516 633.5072 
 633.5072 577.0516 623.7777 553.1025 
 577.0516 633.5072 553.1025 623.7777 


model inverse
   0.0018  -0.0016   0.0022  -0.0020 
  -0.0016   0.0018  -0.0020   0.0022 
   0.0022  -0.0020   0.0027  -0.0025 
  -0.0020   0.0022  -0.0025   0.0027 


model
 421.9453 391.5579 459.4673 416.9250 
 391.5579 421.9453 416.9250 459.4673 
 459.4673 416.9250 396.0388 347.7677 
 416.9250 459.4673 347.7677 396.0388 


filtered? 1 bin 5
sigmah = 421.9453
model
 446.8238 413.9390 433.8657 393.3504 
 413.9390 446.8238 393.3504 433.8657 
 433.8657 393.3504 422.4466 372.5303 
 393.3504 433.8657 372.5303 422.4466 


model inverse
   0.0026  -0.0022   0.0031  -0.0028 
  -0.0022   0.0026  -0.0028   0.0031 
   0.0031  -0.0028   0.0038  -0.0035 
  -0.0028   0.0031  -0.0035   0.0038 


model
 291.8895 269.8857 318.5347 287.7293 
 269.8857 291.8895 287.7293 318.5347 
 318.5347 287.7293 261.1483 227.8806 
 287.7293 318.5347 227.8806 261.1483 


filtered? 1 bin 6
sigmah = 291.8895
model
 312.2361 288.0612 297.1784 268.1831 
 288.0612 312.2361 268.1831 297.1784 
 297.1784 268.1831 283.6179 248.8410 
 268.1831 297.1784 248.8410 283.6179 


model inverse
   0.0037  -0.0032   0.0044  -0.0040 
  -0.0032   0.0037  -0.0040   0.0044 
   0.0044  -0.0040   0.0052  -0.0048 
  -0.0040   0.0044  -0.0048   0.0052 


model
 202.8503 186.9077 221.8115 199.4919 
 186.9077 202.8503 199.4919 221.8115 
 221.8115 199.4919 173.3539 150.3676 
 199.4919 221.8115 150.3676 173.3539 


filtered? 1 bin 7
sigmah = 202.8503
model
 218.9327 201.1804 204.6247 183.8516 
 201.1804 218.9327 183.8516 204.6247 
 204.6247 183.8516 191.7650 167.4570 
 183.8516 204.6247 167.4570 191.7650 


model inverse
   0.0054  -0.0047   0.0062  -0.0056 
  -0.0047   0.0054  -0.0056   0.0062 
   0.0062  -0.0056   0.0072  -0.0066 
  -0.0056   0.0062  -0.0066   0.0072 


model
 139.8710 128.4447 153.2302 137.2333 
 128.4447 139.8710 137.2333 153.2302 
 153.2302 137.2333   0.0035   0.0035 
 137.2333 153.2302   0.0035   0.0035 


filtered? 1 bin 8
sigmah = 139.8710
model
 168.7129 153.5457 108.4097  97.7211 
 153.5457 168.7129  97.7211 108.4097 
 108.4097  97.7211  69.6914  62.1589 
  97.7211 108.4097  62.1589  69.6914 


model inverse
   0.0155  -0.0139   0.0109  -0.0099 
  -0.0139   0.0155  -0.0099   0.0109 
   0.0109  -0.0099   0.0076  -0.0070 
  -0.0099   0.0109  -0.0070   0.0076 


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113437.5195
 114648.5581 113949.8574 112260.4487 111441.6418 9991.6376 9451.1940 11461.0115 10641.6862
 113949.8574 114651.3831 111434.3946 112271.4188 9450.7201 9989.5831 10643.5390 11461.4092
 112260.4487 111434.3946 111317.8867 110075.6620 11346.8438 10527.7370 11010.1558 10059.6400
 111441.6418 112271.4188 110075.6620 111361.2149 10533.7544 11354.4791 10052.7830 11004.7802
 9991.6376 9450.7201 11346.8438 10533.7544 12408.1953 11722.5441 11739.7971 10917.6959
 9451.1940 9989.5831 10527.7370 11354.4791 11722.5441 12407.2512 10918.7595 11739.5616
 11461.0115 10643.5390 11010.1558 10052.7830 11739.7971 10918.7595 13686.9217 12465.2473
 10641.6862 11461.4092 10059.6400 11004.7802 10917.6959 11739.5616 12465.2473 13688.1011


full inverse
   0.0018  -0.0017  -0.0001   0.0000  -0.0016   0.0016   0.0001  -0.0000
  -0.0017   0.0018   0.0000  -0.0001   0.0016  -0.0016  -0.0000   0.0001
  -0.0001   0.0000   0.0010  -0.0009   0.0001  -0.0000  -0.0008   0.0008
   0.0000  -0.0001  -0.0009   0.0010  -0.0000   0.0001   0.0008  -0.0008
  -0.0016   0.0016   0.0001  -0.0000   0.0016  -0.0015   0.0000  -0.0001
   0.0016  -0.0016  -0.0000   0.0001  -0.0015   0.0016  -0.0001   0.0000
   0.0001  -0.0000  -0.0008   0.0008   0.0000  -0.0001   0.0009  -0.0008
  -0.0000   0.0001   0.0008  -0.0008  -0.0001   0.0000  -0.0008   0.0009


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113412.0879
 114633.6017 113951.7346 112254.4819 111434.8882 9995.6952 9450.4013 11457.3748 10642.7765
 113951.7346 114633.7011 111434.8408 112254.5955 9450.3845 9995.6661 10642.8019 11457.3904
 112254.4819 111434.8408 111299.9681 110079.9024 11345.9177 10530.7430 11011.0929 10056.4450
 111434.8882 112254.5955 110079.9024 111300.3366 10530.7965 11345.9837 10056.3866 11011.0444
 9995.6952 9450.3845 11345.9177 10530.7965 12407.3800 11721.5999 11740.3207 10919.0366
 9450.4013 9995.6661 10530.7430 11345.9837 11721.5999 12407.3738 10919.0442 11740.3186
 11457.3748 10642.8019 11011.0929 10056.3866 11740.3207 10919.0442 13686.6812 12464.5049
 10642.7765 11457.3904 10056.4450 11011.0444 10919.0366 11740.3186 12464.5049 13686.6900


full inverse
   0.0018  -0.0018  -0.0000  -0.0000  -0.0018   0.0017   0.0001  -0.0000
  -0.0018   0.0018  -0.0000  -0.0000   0.0017  -0.0018  -0.0000   0.0001
  -0.0000  -0.0000   0.0010  -0.0010   0.0001  -0.0000  -0.0009   0.0009
  -0.0000  -0.0000  -0.0010   0.0010  -0.0000   0.0001   0.0009  -0.0009
  -0.0018   0.0017   0.0001  -0.0000   0.0019  -0.0018  -0.0001  -0.0000
   0.0017  -0.0018  -0.0000   0.0001  -0.0018   0.0019  -0.0000  -0.0001
   0.0001  -0.0000  -0.0009   0.0009  -0.0001  -0.0000   0.0010  -0.0009
  -0.0000   0.0001   0.0009  -0.0009  -0.0000  -0.0001  -0.0009   0.0010


filtered? 1 bin 0
sigmah = 11595.6137
model
 11696.7978 11068.2847 12373.4922 11508.8828 
 11068.2847 11696.7978 11508.8828 12373.4922 
 12373.4922 11508.8828 13121.9485 11932.5548 
 11508.8828 12373.4922 11932.5548 13121.9485 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0002  -0.0002 
  -0.0001   0.0001  -0.0002   0.0002 


full
sigman + sigf^2 = 113422.0342
 114639.6471 113951.3840 112257.7894 111435.9405 9994.1566 9450.5695 11458.6296 10642.6449
 113951.3840 114639.2918 111435.4528 112258.2483 9450.6321 9994.1262 10642.6782 11458.5665
 112257.7894 111435.4528 111309.4555 110078.6916 11347.1054 10530.6351 11010.1270 10056.5506
 111435.9405 112258.2483 110078.6916 111311.7521 10530.9419 11347.5075 10056.1841 11009.8585
 9994.1566 9450.6321 11347.1054 10530.9419 12407.6065 11721.7933 11740.1186 10918.7823
 9450.5695 9994.1262 10530.6351 11347.5075 11721.7933 12407.5468 10918.8491 11740.1044
 11458.6296 10642.6782 11010.1270 10056.1841 11740.1186 10918.8491 13686.8646 12464.7493
 10642.6449 11458.5665 10056.5506 11009.8585 10918.7823 11740.1044 12464.7493 13686.9380


full inverse
   0.0018  -0.0018  -0.0000  -0.0000  -0.0018   0.0017   0.0001  -0.0000
  -0.0018   0.0018  -0.0000  -0.0000   0.0017  -0.0018  -0.0000   0.0001
  -0.0000  -0.0000   0.0010  -0.0009   0.0001  -0.0000  -0.0009   0.0008
  -0.0000  -0.0000  -0.0009   0.0010  -0.0000   0.0001   0.0008  -0.0009
  -0.0018   0.0017   0.0001  -0.0000   0.0018  -0.0017  -0.0000  -0.0001
   0.0017  -0.0018  -0.0000   0.0001  -0.0017   0.0018  -0.0001  -0.0000
   0.0001  -0.0000  -0.0009   0.0008  -0.0000  -0.0001   0.0010  -0.0009
  -0.0000   0.0001   0.0008  -0.0009  -0.0001  -0.0000  -0.0009   0.0010



BPIII: Warning in method:  Minimizer::reinitializehessian  **reinitializing hessian**

Cycle # 2
Log-likelihood      = 29651102.692
Log-likelihood gain =      0.000
Norm of gradient    =      0.000

 $TABLE: Cycle 2 Dataset PEAK_1_1 Luzzati parameters vs. 1/Res^2 - iso, ano:
$GRAPHS: Luzzati anom parameters vs. 1/Res^2:N:4,5:
$$
 Bin   HiRes  LoRes  1/Res^2  Anomalous  $$
$$
  1   19.86    7.07  0.00314    0.77500    
  2    7.07    5.17  0.00722    0.77500    
  3    5.17    4.27  0.01152    0.77500    
  4    4.27    3.72  0.01594    0.77500    
  5    3.72    3.34  0.02037    0.77500    
  6    3.34    3.05  0.02465    0.77500    
  7    3.05    2.83  0.02892    0.77500    
  8    2.83    2.65  0.03317    0.77500    
  9    2.65    2.50  0.03754    0.77500    
$$


 $TABLE: Cycle 2 Dataset INFL_1_2 Luzzati parameters vs. 1/Res^2 - iso, ano:
$GRAPHS: Luzzati anom parameters vs. 1/Res^2:N:4,5:
$$
 Bin   HiRes  LoRes  1/Res^2  Anomalous  $$
$$
  1   19.86    6.71  0.00349    0.77500    
  2    6.71    4.89  0.00807    0.77500    
  3    4.89    4.03  0.01299    0.77500    
  4    4.03    3.51  0.01785    0.77500    
  5    3.51    3.15  0.02277    0.77500    
  6    3.15    2.88  0.02743    0.77500    
  7    2.88    2.67  0.03234    0.77500    
  8    2.67    2.50  0.03721    0.77500    
$$


Atom  SE
Site # 1
     X      Y      Z
  0.760  0.095  0.650
     O        B
    0.350   37.903

Atom  SE
Site # 2
     X      Y      Z
  0.570  0.061  0.683
     O        B
    0.350   37.903

Atom  SE
Site # 3
     X      Y      Z
  0.113  0.039  0.184
     O        B
    0.350   37.903

Atom  SE
Site # 4
     X      Y      Z
  0.306  0.077  0.156
     O        B
    0.350   37.903

Atom  SE
Site # 5
     X      Y      Z
  0.657  0.091  0.243
     O        B
    0.350   37.903

Atom  SE
Site # 6
     X      Y      Z
  0.301  0.066  0.103
     O        B
    0.350   37.903

Atom  SE
Site # 7
     X      Y      Z
  0.757  0.079  0.598
     O        B
    0.350   37.903

Atom  SE
Site # 8
     X      Y      Z
  0.199  0.118  0.749
     O        B
    0.350   37.903

Generating phases and phase probability statistics

Number of reflections selected: 19406

Crystal information
Maximum number of reflections: 19448
Number of datasets: 2

Space group information
Space group name: C 2 2 21
Space group number: 20
Point group: PG222
Number of symmetry operators: 8
Number of primitive symmetry operators: 4
Lattice type: C
Crystal system: Orthorhombic

Dataset  1
Anomalous data present
Cell Dimensions
  96.00   120.00   166.13    90.00    90.00    90.00


 $TABLE: Dataset PEAK_1_1 Signal to noise ratio vs. 1/Res^2:
$GRAPHS: F/SigmaF    vs. 1/Res^2:N:4,6:
       : Dano/SigDano vs. 1/Res^2:N:4,7:
$$
 Bin  HiRes  LoRes  1/Res^2    Refls    F/SigmaF   AnoRefls    Dano/SigDano $$
$$
  1   19.86   7.07  0.00313    1113       76.50      1099          3.39
  2    7.07   5.17  0.00722    1878       63.44      1877          2.95
  3    5.17   4.27  0.01152    1955       60.45      1946          2.27
  4    4.27   3.72  0.01594    2289       55.96      2287          1.90
  5    3.72   3.34  0.02037    2603       41.54      2602          1.54
  6    3.34   3.05  0.02465    3086       33.24      3086          1.38
  7    3.05   2.83  0.02892    2654       21.51      2652          1.13
  8    2.83   2.65  0.03317    2196       19.55      2193          1.08
  9    2.65   2.50  0.03755    1342       15.84      1339          0.93
$$


 $TABLE: Dataset PEAK_1_1 Normalization statistics vs. 1/Res^2:
$GRAPHS: SigmaN    vs. 1/Res^2:N:4,6:
       : SigmaH    vs. 1/Res^2:N:4,8:
       : SigmaDano vs. 1/Res^2:N:4,9:
       : Variance  vs. 1/Res^2:N:4,10:
$$
 Bin  HiRes  LoRes  1/Res^2    Refls    SigmaN    SigmaNref      SigmaH      SigmaDano  Variance $$
$$
  1   19.86   7.07  0.00313    1113    31039.67    31039.67     2902.19        530.54       0.00
  2    7.07   5.17  0.00722    1878    25151.76    25151.76     1988.60        411.12       0.00
  3    5.17   4.27  0.01152    1955    35036.95    35036.95     1346.29        344.67       0.00
  4    4.27   3.72  0.01594    2289    34487.74    34487.74      906.22        288.21       0.00
  5    3.72   3.34  0.02037    2603    22958.67    22958.67      613.09        247.81       0.00
  6    3.34   3.05  0.02465    3086    15649.11    15649.11      421.95        235.98       0.00
  7    3.05   2.83  0.02892    2654     8767.31     8767.31      291.89        239.12       0.00
  8    2.83   2.65  0.03317    2196     6902.47     6902.47      202.85        214.57       0.00
  9    2.65   2.50  0.03755    1342     4946.59     4946.59      139.82        195.69       0.00
$$

Dataset  2
Anomalous data present
Cell Dimensions
  96.00   120.00   166.13    90.00    90.00    90.00


 $TABLE: Dataset INFL_1_2 Signal to noise ratio vs. 1/Res^2:
$GRAPHS: F/SigmaF    vs. 1/Res^2:N:4,6:
       : Dano/SigDano vs. 1/Res^2:N:4,7:
$$
 Bin  HiRes  LoRes  1/Res^2    Refls    F/SigmaF   AnoRefls    Dano/SigDano $$
$$
  1   19.86   6.71  0.00349    1334       72.78      1334          1.93
  2    6.71   4.89  0.00807    2175       62.27      2175          1.72
  3    4.89   4.03  0.01299    2237       56.62      2237          1.30
  4    4.03   3.51  0.01785    2643       47.51      2643          1.12
  5    3.51   3.15  0.02277    3043       33.40      3043          1.00
  6    3.15   2.88  0.02743    2611       22.67      2611          0.88
  7    2.88   2.67  0.03234    2082       19.55      2082          0.85
  8    2.67   2.50  0.03721    1134       15.86      1134          0.73
$$


 $TABLE: Dataset INFL_1_2 Normalization statistics vs. 1/Res^2:
$GRAPHS: SigmaN    vs. 1/Res^2:N:4,6:
       : SigmaH    vs. 1/Res^2:N:4,8:
       : SigmaDano vs. 1/Res^2:N:4,9:
       : Variance  vs. 1/Res^2:N:4,10:
$$
 Bin  HiRes  LoRes  1/Res^2    Refls    SigmaN    SigmaNref      SigmaH      SigmaDano  Variance $$
$$
  1   19.86   6.71  0.00349    1334    27510.09    30034.96     3257.84        174.59       0.00
  2    6.71   4.89  0.00807    2175    27005.06    26549.42     2151.50        156.28       0.00
  3    4.89   4.03  0.01299    2237    35030.35    37250.42     1387.96        141.78       0.00
  4    4.03   3.51  0.01785    2643    29035.50    29282.41      904.89        134.79       0.00
  5    3.51   3.15  0.02277    3043    17079.33    18326.46      590.49        156.68       0.00
  6    3.15   2.88  0.02743    2611     9964.07    10694.61      396.04        175.46       0.00
  7    2.88   2.67  0.03234    2082     7079.33     7286.88      261.15        169.82       0.00
  8    2.67   2.50  0.03721    1134     5019.86     5057.59      173.35        148.94       0.00
$$

Number of reflections selected: 19406

model
 2902.1945 2744.8852 3123.3783 2903.1453 
 2744.8852 2902.1945 2903.1453 3123.3783 
 3123.3783 2903.1453 3257.8447 2961.4471 
 2903.1453 3123.3783 2961.4471 3257.8447 


filtered? 1 bin 0
sigmah = 2902.1945
model
 2929.7462 2769.7703 3097.3980 2879.1193 
 2769.7703 2929.7462 2879.1193 3097.3980 
 3097.3980 2879.1193 3282.4052 2984.5753 
 2879.1193 3097.3980 2984.5753 3282.4052 


model inverse
   0.0004  -0.0004   0.0005  -0.0005 
  -0.0004   0.0004  -0.0005   0.0005 
   0.0005  -0.0005   0.0007  -0.0007 
  -0.0005   0.0005  -0.0007   0.0007 


model
 1988.6033 1874.6713 2144.1069 1984.6021 
 1874.6713 1988.6033 1984.6021 2144.1069 
 2144.1069 1984.6021 2151.5026 1941.9050 
 1984.6021 2144.1069 1941.9050 2151.5026 


filtered? 1 bin 1
sigmah = 1988.6033
model
 2029.1856 1912.1914 2104.9895 1947.7634 
 1912.1914 2029.1856 1947.7634 2104.9895 
 2104.9895 1947.7634 2189.2847 1977.9915 
 1947.7634 2104.9895 1977.9915 2189.2847 


model inverse
   0.0006  -0.0005   0.0008  -0.0007 
  -0.0005   0.0006  -0.0007   0.0008 
   0.0008  -0.0007   0.0010  -0.0009 
  -0.0007   0.0008  -0.0009   0.0010 


model
 1346.2897 1263.6779 1455.8978 1340.2413 
 1263.6779 1346.2897 1340.2413 1455.8978 
 1455.8978 1340.2413 1387.9582 1243.5418 
 1340.2413 1455.8978 1243.5418 1387.9582 


filtered? 1 bin 2
sigmah = 1346.2897
model
 1392.2650 1305.7532 1410.5443 1297.8825 
 1305.7532 1392.2650 1297.8825 1410.5443 
 1410.5443 1297.8825 1432.7957 1286.0796 
 1297.8825 1410.5443 1286.0796 1432.7957 


model inverse
   0.0008  -0.0007   0.0011  -0.0010 
  -0.0007   0.0008  -0.0010   0.0011 
   0.0011  -0.0010   0.0014  -0.0013 
  -0.0010   0.0011  -0.0013   0.0014 


model
 906.2247 847.3667 982.2766 899.8754 
 847.3667 906.2247 899.8754 982.2766 
 982.2766 899.8754 904.8874 805.0409 
 899.8754 982.2766 805.0409 904.8874 


filtered? 1 bin 3
sigmah = 906.2247
model
 945.1432 882.8347 943.3007 863.5970 
 882.8347 945.1432 863.5970 943.3007 
 943.3007 863.5970 944.0079 842.0526 
 863.5970 943.3007 842.0526 944.0079 


model inverse
   0.0012  -0.0011   0.0015  -0.0014 
  -0.0011   0.0012  -0.0014   0.0015 
   0.0015  -0.0014   0.0020  -0.0018 
  -0.0014   0.0015  -0.0018   0.0020 


model
 613.0862 571.0273 666.1385 607.2560 
 571.0273 613.0862 607.2560 666.1385 
 666.1385 607.2560 590.4915 521.7549 
 607.2560 666.1385 521.7549 590.4915 


filtered? 1 bin 4
sigmah = 613.0862
model
 645.1490 600.0521 633.5072 577.0516 
 600.0521 645.1490 577.0516 633.5072 
 633.5072 577.0516 623.7777 553.1025 
 577.0516 633.5072 553.1025 623.7777 


model inverse
   0.0018  -0.0016   0.0022  -0.0020 
  -0.0016   0.0018  -0.0020   0.0022 
   0.0022  -0.0020   0.0027  -0.0025 
  -0.0020   0.0022  -0.0025   0.0027 


model
 421.9453 391.5579 459.4673 416.9250 
 391.5579 421.9453 416.9250 459.4673 
 459.4673 416.9250 396.0388 347.7677 
 416.9250 459.4673 347.7677 396.0388 


filtered? 1 bin 5
sigmah = 421.9453
model
 446.8238 413.9390 433.8657 393.3504 
 413.9390 446.8238 393.3504 433.8657 
 433.8657 393.3504 422.4466 372.5303 
 393.3504 433.8657 372.5303 422.4466 


model inverse
   0.0026  -0.0022   0.0031  -0.0028 
  -0.0022   0.0026  -0.0028   0.0031 
   0.0031  -0.0028   0.0038  -0.0035 
  -0.0028   0.0031  -0.0035   0.0038 


model
 291.8895 269.8857 318.5347 287.7293 
 269.8857 291.8895 287.7293 318.5347 
 318.5347 287.7293 261.1483 227.8806 
 287.7293 318.5347 227.8806 261.1483 


filtered? 1 bin 6
sigmah = 291.8895
model
 312.2361 288.0612 297.1784 268.1831 
 288.0612 312.2361 268.1831 297.1784 
 297.1784 268.1831 283.6179 248.8410 
 268.1831 297.1784 248.8410 283.6179 


model inverse
   0.0037  -0.0032   0.0044  -0.0040 
  -0.0032   0.0037  -0.0040   0.0044 
   0.0044  -0.0040   0.0052  -0.0048 
  -0.0040   0.0044  -0.0048   0.0052 


model
 202.8466 186.8971 221.8161 199.4867 
 186.8971 202.8466 199.4867 221.8161 
 221.8161 199.4867 173.3539 150.3676 
 199.4867 221.8161 150.3676 173.3539 


filtered? 1 bin 7
sigmah = 202.8466
model
 218.9321 201.1699 204.6264 183.8463 
 201.1699 218.9321 183.8463 204.6264 
 204.6264 183.8463 191.7677 167.4570 
 183.8463 204.6264 167.4570 191.7677 


model inverse
   0.0054  -0.0047   0.0062  -0.0055 
  -0.0047   0.0054  -0.0055   0.0062 
   0.0062  -0.0055   0.0072  -0.0066 
  -0.0055   0.0062  -0.0066   0.0072 


model
 139.8222 128.3739 153.2069 137.1792 
 128.3739 139.8222 137.1792 153.2069 
 153.2069 137.1792   0.0035   0.0035 
 137.1792 153.2069   0.0035   0.0035 


filtered? 1 bin 8
sigmah = 139.8222
model
 168.6654 153.4690 108.3880  97.6788 
 153.4690 168.6654  97.6788 108.3880 
 108.3880  97.6788  69.6831  62.1362 
  97.6788 108.3880  62.1362  69.6831 


model inverse
   0.0155  -0.0139   0.0109  -0.0099 
  -0.0139   0.0155  -0.0099   0.0109 
   0.0109  -0.0099   0.0076  -0.0070 
  -0.0099   0.0109  -0.0070   0.0076 


filtered? 1 bin 0
sigmah = 23217.5563
model
 23437.9695 22158.1626 24779.1838 23032.9542 
 22158.1626 23437.9695 23032.9542 24779.1838 
 24779.1838 23032.9542 26259.2412 23876.6022 
 23032.9542 24779.1838 23876.6022 26259.2412 


model inverse
   0.0001  -0.0000   0.0001  -0.0001 
  -0.0000   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 


full
sigman + sigf^2 = 248377.7572
 255343.8799 253923.8518 240948.5542 239273.4426 20785.9682 19686.9001 22574.5133 20923.0783
 253923.8518 255343.8612 239273.4360 240948.5469 19686.9027 20785.9704 20923.0768 22574.5112
 240948.5542 239273.4360 228072.8143 225536.0542 21831.5189 20176.4051 22504.0282 20596.5214
 239273.4426 240948.5469 225536.0542 228072.8149 20176.4048 21831.5190 20596.5211 22504.0285
 20785.9682 19686.9027 21831.5189 20176.4048 24448.3373 23054.8833 23995.7434 22337.1807
 19686.9001 20785.9704 20176.4051 21831.5190 23054.8833 24448.3371 22337.1809 23995.7435
 22574.5133 20923.0768 22504.0282 20596.5211 23995.7434 22337.1809 26866.7228 24416.4578
 20923.0783 22574.5112 20596.5214 22504.0285 22337.1807 23995.7435 24416.4578 26866.7228


full inverse
   0.0009  -0.0008  -0.0000   0.0000  -0.0008   0.0008   0.0001  -0.0000
  -0.0008   0.0009   0.0000  -0.0000   0.0008  -0.0008  -0.0000   0.0001
  -0.0000   0.0000   0.0005  -0.0005   0.0001  -0.0000  -0.0004   0.0004
   0.0000  -0.0000  -0.0005   0.0005  -0.0000   0.0001   0.0004  -0.0004
  -0.0008   0.0008   0.0001  -0.0000   0.0009  -0.0007  -0.0000  -0.0001
   0.0008  -0.0008  -0.0000   0.0001  -0.0007   0.0009  -0.0001  -0.0000
   0.0001  -0.0000  -0.0004   0.0004  -0.0000  -0.0001   0.0005  -0.0004
  -0.0000   0.0001   0.0004  -0.0004  -0.0001  -0.0000  -0.0004   0.0005


filtered? 1 bin 0
sigmah = 23217.5563
model
 23437.9695 22158.1626 24779.1838 23032.9542 
 22158.1626 23437.9695 23032.9542 24779.1838 
 24779.1838 23032.9542 26259.2412 23876.6022 
 23032.9542 24779.1838 23876.6022 26259.2412 


model inverse
   0.0001  -0.0000   0.0001  -0.0001 
  -0.0000   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 


full
sigman + sigf^2 = 248372.8556
 255340.6356 253924.0768 240947.1099 239272.9083 20786.3878 19686.6202 22574.1422 20923.3963
 253924.0768 255340.5808 239272.8889 240947.0887 19686.6276 20786.3942 20923.3919 22574.1361
 240947.1099 239272.8889 228070.7844 225536.8223 21831.2704 20176.5100 22504.2455 20596.3565
 239272.9083 240947.0887 225536.8223 228070.7863 20176.5093 21831.2708 20596.3557 22504.2465
 20786.3878 19686.6276 21831.2704 20176.5093 24448.1935 23054.8733 23995.7861 22337.2778
 19686.6202 20786.3942 20176.5100 21831.2708 23054.8733 24448.1927 22337.2783 23995.7863
 22574.1422 20923.3919 22504.2455 20596.3557 23995.7861 22337.2783 26866.7425 24416.3134
 20923.3963 22574.1361 20596.3565 22504.2465 22337.2778 23995.7863 24416.3134 26866.7427


full inverse
   0.0009  -0.0009  -0.0000   0.0000  -0.0008   0.0008   0.0001  -0.0000
  -0.0009   0.0009   0.0000  -0.0000   0.0008  -0.0008  -0.0000   0.0001
  -0.0000   0.0000   0.0005  -0.0005   0.0001  -0.0000  -0.0004   0.0004
   0.0000  -0.0000  -0.0005   0.0005  -0.0000   0.0001   0.0004  -0.0004
  -0.0008   0.0008   0.0001  -0.0000   0.0009  -0.0007  -0.0000  -0.0001
   0.0008  -0.0008  -0.0000   0.0001  -0.0007   0.0009  -0.0001  -0.0000
   0.0001  -0.0000  -0.0004   0.0004  -0.0000  -0.0001   0.0005  -0.0004
  -0.0000   0.0001   0.0004  -0.0004  -0.0001  -0.0000  -0.0004   0.0005


filtered? 1 bin 1
sigmah = 15908.8262
model
 16233.4845 15297.5310 16839.9164 15582.1069 
 15297.5310 16233.4845 15582.1069 16839.9164 
 16839.9164 15582.1069 17514.2773 15823.9321 
 15582.1069 16839.9164 15823.9321 17514.2773 


model inverse
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 
   0.0001  -0.0001   0.0001  -0.0001 
  -0.0001   0.0001  -0.0001   0.0001 


full
sigman + sigf^2 = 201266.6052
 201633.2691 200579.3201 204193.6479 202975.7308 13152.9441 12336.9616 16462.9316 15260.3742
 200579.3201 201633.1211 202975.7223 204193.6360 12336.9790 13152.9602 15260.3594 16462.9134
 204193.6479 202975.7223 216392.9990 214635.2677 16468.7546 15269.7638 14098.7209 12734.7149
 202975.7308 204193.6360 214635.2677 216393.0022 15269.7608 16468.7529 12734.7156 14098.7248
 13152.9441 12336.9790 16468.7546 15269.7608 17141.4651 16114.2466 15960.6582 14771.5190
 12336.9616 13152.9602 15269.7638 16468.7529 16114.2466 17141.4620 14771.5228 15960.6575
 16462.9316 15260.3594 14098.7209 12734.7156 15960.6582 14771.5228 18367.9611 16625.9446
 15260.3742 16462.9134 12734.7149 14098.7248 14771.5190 15960.6575 16625.9446 18367.9657


full inverse
   0.0011  -0.0011   0.0000  -0.0000  -0.0011   0.0011   0.0000  -0.0000
  -0.0011   0.0011  -0.0000   0.0000   0.0011  -0.0011  -0.0000   0.0000
   0.0000  -0.0000   0.0007  -0.0007   0.0001  -0.0000  -0.0006   0.0006
  -0.0000   0.0000  -0.0007   0.0007  -0.0000   0.0001   0.0006  -0.0006
  -0.0011   0.0011   0.0001  -0.0000   0.0011  -0.0011   0.0000  -0.0000
   0.0011  -0.0011  -0.0000   0.0001  -0.0011   0.0011  -0.0000   0.0000
   0.0000  -0.0000  -0.0006   0.0006   0.0000  -0.0000   0.0007  -0.0007
  -0.0000   0.0000   0.0006  -0.0006  -0.0000   0.0000  -0.0007   0.0007


 $TABLE: Figure of merit vs. 1/Res^2-centric, acentric, overall:
$GRAPHS: Figure of merit vs. 1/Res^2 :N:4,6,8,10:
$$
 Bin   HiRes  LoRes  1/Res^2   Refls  Centr    Refls  Acentr   Refls   All  $$
$$
  1   19.86    7.07  0.00313    262  0.00001    838  0.00772   1100  0.00588
  2    7.07    5.17  0.00722    285  0.00001   1568  0.00045   1853  0.00038
  3    5.17    4.27  0.01152    250  0.00001   1659  0.00259   1909  0.00225
  4    4.27    3.72  0.01594    240  0.00001   2003  0.00038   2243  0.00034
  5    3.72    3.34  0.02037    253  0.00001   2219  0.00001   2472  0.00001
  6    3.34    3.05  0.02465    262  0.00001   2466  0.00001   2728  0.00001
  7    3.05    2.83  0.02892    255  0.00001   1857  0.00001   2112  0.00001
  8    2.83    2.65  0.03317    246  0.00001   1387  0.00020   1633  0.00017
  9    2.65    2.50  0.03755    196  0.00001    745  0.00017    941  0.00013
$$
TOTAL
      19.86    2.50            2249  0.00001  14742  0.00086  16991  0.00075


 $TABLE: Dataset PEAK_1_1  R Kraut vs. 1/Res^2-centric, acentric, overall, anom:
$GRAPHS: R Kraut vs. 1/Res^2:N:4,6,8,10,12:
$$
 Bin   HiRes  LoRes   1/Res^2   Refls   Centr   Refls  Acentr   Refls    All    Refls   Anom  $$
$$

  1   19.86    7.07   0.0031    262   0.0000    838   0.0000   1100   0.0000   1100   0.0000
  2    7.07    5.17   0.0072    285   0.0000   1568   0.0000   1853   0.0000   1853   0.0000
  3    5.17    4.27   0.0115    250   0.0000   1659   0.0000   1909   0.0000   1909   0.0000
  4    4.27    3.72   0.0159    240   0.0000   2003   0.0000   2243   0.0000   2243   0.0000
  5    3.72    3.34   0.0204    253   0.0000   2219   0.0000   2472   0.0000   2472   0.0000
  6    3.34    3.05   0.0247    262   0.0000   2466   0.0000   2728   0.0000   2728   0.0000
  7    3.05    2.83   0.0289    255   0.0000   1857   0.0000   2112   0.0000   2112   0.0000
  8    2.83    2.65   0.0332    246   0.0000   1387   0.0000   1633   0.0000   1633   0.0000
  9    2.65    2.50   0.0375    196   0.0000    745   0.0000    941   0.0000    941   0.0000
$$
TOTAL
      19.86    2.50            2249   0.0000  14742   0.0000  16991   0.0000  16991   0.0000


 $TABLE: Dataset PEAK_1_1  R Cullis vs. 1/Res^2-centric, acentric, overall, anom:
$GRAPHS: R Cullis vs. 1/Res^2:N:4,6,8,10,12:
$$
 Bin   HiRes  LoRes   1/Res^2   Refls   Centr   Refls  Acentr   Refls    All    Refls   Anom  $$
$$

  1   19.86    7.07   0.0031    262   0.0000    838   0.0000   1100   0.0000   1100   0.0000
  2    7.07    5.17   0.0072    285   0.0000   1568   0.0000   1853   0.0000   1853   0.0000
  3    5.17    4.27   0.0115    250   0.0000   1659   0.0000   1909   0.0000   1909   0.0000
  4    4.27    3.72   0.0159    240   0.0000   2003   0.0000   2243   0.0000   2243   0.0000
  5    3.72    3.34   0.0204    253   0.0000   2219   0.0000   2472   0.0000   2472   0.0000
  6    3.34    3.05   0.0247    262   0.0000   2466   0.0000   2728   0.0000   2728   0.0000
  7    3.05    2.83   0.0289    255   0.0000   1857   0.0000   2112   0.0000   2112   0.0000
  8    2.83    2.65   0.0332    246   0.0000   1387   0.0000   1633   0.0000   1633   0.0000
  9    2.65    2.50   0.0375    196   0.0000    745   0.0000    941   0.0000    941   0.0000
$$
TOTAL
      19.86    2.50            2249   0.0000  14742   0.0000  16991   0.0000  16991   0.0000


 $TABLE: Dataset PEAK_1_1  Phasing Power vs. 1/Res^2-centric, acentric, overall, anom:
$GRAPHS: Phasing Power vs. 1/Res^2:N:4,6,8,10,12:
$$
 Bin   HiRes  LoRes   1/Res^2   Refls   Centr   Refls  Acentr   Refls    All    Refls   Anom  $$
$$

  1   19.86    7.07   0.0031    262   0.0000    838   0.0000   1100   0.0000   1100   0.0000
  2    7.07    5.17   0.0072    285   0.0000   1568   0.0000   1853   0.0000   1853   0.0000
  3    5.17    4.27   0.0115    250   0.0000   1659   0.0000   1909   0.0000   1909   0.0000
  4    4.27    3.72   0.0159    240   0.0000   2003   0.0000   2243   0.0000   2243   0.0000
  5    3.72    3.34   0.0204    253   0.0000   2219   0.0000   2472   0.0000   2472   0.0000
  6    3.34    3.05   0.0247    262   0.0000   2466   0.0000   2728   0.0000   2728   0.0000
  7    3.05    2.83   0.0289    255   0.0000   1857   0.0000   2112   0.0000   2112   0.0000
  8    2.83    2.65   0.0332    246   0.0000   1387   0.0000   1633   0.0000   1633   0.0000
  9    2.65    2.50   0.0375    196   0.0000    745   0.0000    941   0.0000    941   0.0000
$$
TOTAL
      19.86    2.50            2249   0.0000  14742   0.0000  16991   0.0000  16991   0.0000


 $TABLE: Dataset INFL_1_2  R Kraut vs. 1/Res^2-centric, acentric, overall, anom:
$GRAPHS: R Kraut vs. 1/Res^2:N:4,6,8,10,12:
$$
 Bin   HiRes  LoRes   1/Res^2   Refls   Centr   Refls  Acentr   Refls    All    Refls   Anom  $$
$$

  1   19.86    6.71   0.0035      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  2    6.71    4.89   0.0081      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  3    4.89    4.03   0.0130      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  4    4.03    3.51   0.0179      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  5    3.51    3.15   0.0228      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  6    3.15    2.88   0.0274      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  7    2.88    2.67   0.0323      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  8    2.67    2.50   0.0372      0   0.0000      0   0.0000      0   0.0000      0   0.0000
$$
TOTAL
      19.86    2.50               0   0.0000      0   0.0000      0   0.0000      0   0.0000


 $TABLE: Dataset INFL_1_2  R Cullis vs. 1/Res^2-centric, acentric, overall, anom:
$GRAPHS: R Cullis vs. 1/Res^2:N:4,6,8,10,12:
$$
 Bin   HiRes  LoRes   1/Res^2   Refls   Centr   Refls  Acentr   Refls    All    Refls   Anom  $$
$$

  1   19.86    6.71   0.0035      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  2    6.71    4.89   0.0081      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  3    4.89    4.03   0.0130      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  4    4.03    3.51   0.0179      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  5    3.51    3.15   0.0228      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  6    3.15    2.88   0.0274      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  7    2.88    2.67   0.0323      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  8    2.67    2.50   0.0372      0   0.0000      0   0.0000      0   0.0000      0   0.0000
$$
TOTAL
      19.86    2.50               0   0.0000      0   0.0000      0   0.0000      0   0.0000


 $TABLE: Dataset INFL_1_2  Phasing Power vs. 1/Res^2-centric, acentric, overall, anom:
$GRAPHS: Phasing Power vs. 1/Res^2:N:4,6,8,10,12:
$$
 Bin   HiRes  LoRes   1/Res^2   Refls   Centr   Refls  Acentr   Refls    All    Refls   Anom  $$
$$

  1   19.86    6.71   0.0035      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  2    6.71    4.89   0.0081      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  3    4.89    4.03   0.0130      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  4    4.03    3.51   0.0179      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  5    3.51    3.15   0.0228      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  6    3.15    2.88   0.0274      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  7    2.88    2.67   0.0323      0   0.0000      0   0.0000      0   0.0000      0   0.0000
  8    2.67    2.50   0.0372      0   0.0000      0   0.0000      0   0.0000      0   0.0000
$$
TOTAL
      19.86    2.50               0   0.0000      0   0.0000      0   0.0000      0   0.0000


Atom  SE
Site # 1
     X      Y      Z
  0.760  0.095  0.650
     O        B
    0.350   37.903

Atom  SE
Site # 2
     X      Y      Z
  0.570  0.061  0.683
     O        B
    0.350   37.903

Atom  SE
Site # 3
     X      Y      Z
  0.113  0.039  0.184
     O        B
    0.350   37.903

Atom  SE
Site # 4
     X      Y      Z
  0.306  0.077  0.156
     O        B
    0.350   37.903

Atom  SE
Site # 5
     X      Y      Z
  0.657  0.091  0.243
     O        B
    0.350   37.903

Atom  SE
Site # 6
     X      Y      Z
  0.301  0.066  0.103
     O        B
    0.350   37.903

Atom  SE
Site # 7
     X      Y      Z
  0.757  0.079  0.598
     O        B
    0.350   37.903

Atom  SE
Site # 8
     X      Y      Z
  0.199  0.118  0.749
     O        B
    0.350   37.903

Writing out script for further refinement, crank xml and pdb file

 bp3:  Normal termination
Times: User:    8117.9s System:  262.3s Elapsed:   280:32  
