       The date today is 29-dec-98.  Your license expires on 15-dec-07.

 ------------------------  COPYRIGHT NOTICE  ---------------------------------
                   Los Alamos National Laboratory
 This program was prepared by the Regents of the University of California at
 Los Alamos National Laboratory (the University) under  Contract No. 
 W-7405-ENG-36 with the U.S. Department of Energy (DOE).  The University has 
 certain rights in the program pursuant to the contract and the program should
 not be copied or distributed outside your organization.  All rights in the 
 program are reserved by the DOE and the University.  Neither the U.S. 
 Government nor the University makes any warranty, express or implied, or 
 assumes any liability or responsibility for the use of this software.

        *******************************************************
        *                  --- SOLVE ---                      *
        *                                                     *
        *    Automated structure solution for MAD and MIR     *
        *                                                     *
        *  Please see "www.solve.lanl.gov" for on-line help   *
        *******************************************************

               (version 1.12  of 29-Dec-1998 / Size =  6)
   Tom Terwilliger, Los Alamos National Laboratory, "terwilliger@LANL.gov"

 Rescaling standard dataset to put it on approximate absolute scale.  NRES = 
         200;  <F**2> expected =    196000.0    
 ;  <F**2> observed in lowest resolution shell =    342374.7    
   ... Scale factor =   0.5724722    
 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       239     100.0
    2     4.500       317       317     100.0
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       155     100.0
    6     3.600       112       112     100.0
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       190     100.0
   10     3.000       254       254     100.0

 total               1822      1822     100.0

 SCALE_MIR for dataset            1
 Scale derivatives to previously-scaled native.

 Default of "fp_or_fm" ( use either F+ or 
 F- if available) will be used as this flag was not set

 Analysis of this MIR dataset.

 Fnative, sigma, and (Fbar,sigma, delano,sig) for            3
  derivatives written to:
 mir_fbar.scl                                                                   
  

 Fnative, sigma, and (F+,sigma,F-,sig) for            3 derivatives written to:
 mir_fpfm.scl                                                                   
  


  ** Completeness of native data (F >    2.000000     * sigma) 

 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       239     100.0
    2     4.500       317       317     100.0
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       155     100.0
    6     3.600       112       112     100.0
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       190     100.0
   10     3.000       254       254     100.0

 total               1822      1822     100.0

 --------------------------------------------------

  *** Analysis of this scaled deriv data set *** 

  ** Completeness of Fbar data for each  derivative: ** 


 Derivative            1
 native data with ano diffs, treated as deriv 1                                 
  

 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       234      97.9
    2     4.500       317       314      99.1
    3     4.200       120       118      98.3
    4     3.975       120       117      97.5
    5     3.750       155       153      98.7
    6     3.600       112       111      99.1
    7     3.450       143       142      99.3
    8     3.300       172       170      98.8
    9     3.150       190       189      99.5
   10     3.000       254       250      98.4

 total               1822      1798      98.7

 Derivative            2
 deriv 1 HG               ! a label for this deriv                              
  

 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       239     100.0
    2     4.500       317       317     100.0
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       155     100.0
    6     3.600       112       112     100.0
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       190     100.0
   10     3.000       254       254     100.0

 total               1822      1822     100.0

 Derivative            3
 deriv 2 also hg                                                                
  

 Reflections observed:

                    Possible  Found     % complete
 shell     dmin

    1     6.000       239       239     100.0
    2     4.500       317       317     100.0
    3     4.200       120       120     100.0
    4     3.975       120       120     100.0
    5     3.750       155       155     100.0
    6     3.600       112       112     100.0
    7     3.450       143       143     100.0
    8     3.300       172       172     100.0
    9     3.150       190       190     100.0
   10     3.000       254       254     100.0

 total               1822      1822     100.0

 ** R-factors for F-bar data isomorphous differences **


 isomorphous differences derivs            1 - native


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   234     305.488     0.220   0.001   1.000  0.999  1.000
    2     4.500   314     280.360     0.215   0.001   1.000  0.999  1.001
    3     4.200   118     263.511     0.205   0.001   1.000  0.999  1.001
    4     3.975   117     220.624     0.216   0.001   1.000  0.999  1.001
    5     3.750   153     211.107     0.231   0.001   1.000  0.999  1.001
    6     3.600   111     184.180     0.208   0.001   1.000  0.999  1.001
    7     3.450   141     148.888     0.186   0.001   1.000  0.999  1.001
    8     3.300   170     149.013     0.208   0.001   1.000  0.999  1.001
    9     3.150   189     140.679     0.178   0.001   1.000  0.999  1.001
   10     3.000   249     123.569     0.183   0.001   1.000  0.999  1.001

 Total:          1796     207.600     0.205   0.001   1.000

 isomorphous differences derivs            2 - native


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   239     314.517    83.472   0.265   1.003  0.875  1.095
    2     4.500   316     284.165    67.902   0.239   1.015  0.905  1.122
    3     4.200   120     268.471    61.696   0.230   1.019  0.927  1.119
    4     3.975   120     224.794    57.352   0.255   1.007  0.910  1.083
    5     3.750   155     212.625    48.669   0.229   1.002  0.923  1.086
    6     3.600   112     185.442    50.041   0.270   1.002  0.876  1.092
    7     3.450   142     149.034    43.935   0.295   0.999  0.915  1.087
    8     3.300   171     150.305    45.678   0.304   1.001  0.895  1.101
    9     3.150   190     141.749    38.305   0.270   0.996  0.899  1.164
   10     3.000   254     126.699    36.589   0.289   0.999  0.901  1.143

 Total:          1819     211.029    54.679   0.259   1.004

 isomorphous differences derivs            3 - native


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   239     314.517    90.595   0.288   1.001  0.877  1.149
    2     4.500   316     283.792    74.547   0.263   1.009  0.932  1.116
    3     4.200   120     268.471    67.740   0.252   1.005  0.934  1.089
    4     3.975   120     224.794    70.073   0.312   1.000  0.933  1.100
    5     3.750   155     212.625    60.657   0.285   1.000  0.920  1.075
    6     3.600   112     185.442    59.711   0.322   1.000  0.913  1.098
    7     3.450   143     149.990    56.840   0.379   0.997  0.914  1.077
    8     3.300   172     151.638    49.321   0.325   0.999  0.898  1.164
    9     3.150   190     141.749    45.934   0.324   0.997  0.896  1.120
   10     3.000   254     126.699    43.331   0.342   1.004  0.899  1.202

 Total:          1821     211.098    62.702   0.297   1.002

  **  R-factors for anomalous differences **



 anomalous differences deriv            1


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   232     301.413    13.704   0.045   1.000  0.980  1.022
    2     4.500   310     275.968    13.424   0.049   1.000  0.983  1.018
    3     4.200   117     262.477    12.290   0.047   1.000  0.976  1.020
    4     3.975   116     218.312     9.928   0.045   1.000  0.989  1.016
    5     3.750   151     209.613     9.943   0.047   0.999  0.982  1.016
    6     3.600   110     182.471     7.931   0.043   1.000  0.986  1.020
    7     3.450   138     145.292     7.488   0.052   1.000  0.979  1.015
    8     3.300   166     145.714     7.726   0.053   0.999  0.978  1.016
    9     3.150   188     139.591     8.197   0.059   0.999  0.982  1.019
   10     3.000   246     121.357     5.709   0.047   0.999  0.981  1.017

 Total:          1774     204.944     9.901   0.048   1.000


 anomalous differences deriv            2


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   234     314.986    27.903   0.089   0.998  0.972  1.035
    2     4.500   309     265.930    24.753   0.093   1.000  0.967  1.031
    3     4.200   117     272.660    25.676   0.094   1.002  0.962  1.043
    4     3.975   117     214.528    18.879   0.088   1.004  0.974  1.036
    5     3.750   152     210.275    19.423   0.092   1.001  0.966  1.034
    6     3.600   111     188.575    17.021   0.090   1.002  0.973  1.032
    7     3.450   140     155.074    15.322   0.099   1.000  0.967  1.040
    8     3.300   171     153.850    15.677   0.102   1.000  0.943  1.039
    9     3.150   187     137.604    14.940   0.109   1.000  0.959  1.035
   10     3.000   249     122.170    11.979   0.098   1.000  0.963  1.037

 Total:          1787     207.020    19.494   0.094   1.000


 anomalous differences deriv            3


 Differences by shell:

  shell   dmin    nobs      Fbar      delta     R     scale   min    max

    1     6.000   235     311.725    29.586   0.095   1.000  0.954  1.048
    2     4.500   312     274.937    25.666   0.093   1.003  0.960  1.051
    3     4.200   117     258.890    21.156   0.082   1.000  0.947  1.057
    4     3.975   117     230.736    19.424   0.084   1.000  0.960  1.060
    5     3.750   152     209.852    18.997   0.091   1.000  0.963  1.033
    6     3.600   110     181.437    19.706   0.109   0.999  0.966  1.050
    7     3.450   141     153.177    13.839   0.090   0.999  0.954  1.024
    8     3.300   170     144.481    14.597   0.101   1.000  0.964  1.033
    9     3.150   188     135.721    13.912   0.103   1.000  0.944  1.036
   10     3.000   251     128.546    13.670   0.106   1.000  0.960  1.038

 Total:          1793     207.539    19.656   0.095   1.000

 Analysis of correlation of origin-removed Patterson maps
 List of maps:
 1  scratch_anomalous_d1.patt                                                       
 2  scratch_anomalous_d2.patt                                                       
 3  scratch_anomalous_d3.patt                                                       
 4  scratch_isomorphous_d1.patt                                                     
 5  scratch_isomorphous_d2.patt                                                     
 6  scratch_isomorphous_d3.patt                                                     
  1    1.00  0.50  0.17  0.01  0.08  0.06
  2    0.50  1.00  0.08  0.02  0.07  0.08
  3    0.17  0.08  1.00  0.01  0.01  0.03
  4    0.01  0.02  0.01  1.00  0.00  0.01
  5    0.08  0.07  0.01  0.00  1.00  0.08
  6    0.06  0.08  0.03  0.01  0.08  1.00

 Script file suitable for running SOLVE written to:
 solve_mir.script

  ****   SOLVE:  Solutions to MIR or SIR datasets  ******

 Derivatives considered:              3  (NSET)
 Cross-vectors tested in HASSP:      20  (ICRMAX, DEFAULT=20)
 HASSP solutions saved per deriv:    30  (NTOPHASSP, DEFAULT=30)
 Fourier peaks saved per map:        30  (NTOPFOUR, DEFAULT=10)
 Sites per derivative:                5  (NSOLSITE, DEFAULT=20)
 Derivative solutions per seed:       5  (NTOPDERIV, DEFAULT=5)
 Seeds per derivative tested:        10  (NSEEDTEST,DEFAULT=10)
 Sorted seeds to use                  5  (NSEEDSOLVE, DEFAULT=5)
 Number of final solutions saved:     5  (NTOPSOLVE, DEFAULT=5)




  Sites per derivative vary with derivative.
 Derivative   Max sites
      1             1

      2             1

      3             2


 Correlated phasing used (CORRELPHASE)
 Standard difference fouriers will be calculated for derivative            1
 Standard difference fouriers will be calculated for derivative            2
 Standard difference fouriers will be calculated for derivative            3

 Datafile with           14 columns of data:
 Title:mir_fbar.scl Fnat,sig,(fbar,sig,delano,sig)n                
 Data: Native F data                                               
 Data: Native sigma of F data                                      
 Data: Fbar                native data with ano diffs, treated as d
 Data: Sig of Fbar         native data with ano diffs, treated as d
 Data: Del Ano (F+ - F-)   native data with ano diffs, treated as d
 Data: sig of Del Ano      native data with ano diffs, treated as d
 Data: Fbar                deriv 1 HG               ! a label for t
 Data: Sig of Fbar         deriv 1 HG               ! a label for t
 Data: Del Ano (F+ - F-)   deriv 1 HG               ! a label for t
 Data: sig of Del Ano      deriv 1 HG               ! a label for t
 Data: Fbar                deriv 2 also hg                         
 Data: Sig of Fbar         deriv 2 also hg                         
 Data: Del Ano (F+ - F-)   deriv 2 also hg                         
 Data: sig of Del Ano      deriv 2 also hg                         

 Fnat,sigma taken from columns           1           2
 Fder,sig,Delano,sig deriv            1 from cols:            3           4
           5           6
 Fder,sig,Delano,sig deriv            2 from cols:            7           8
           9          10
 Fder,sig,Delano,sig deriv            3 from cols:           11          12
          13          14

 **********************************************************

 ANALYZE_SOLVE:  analysis of top           1 solutions 



 *************************************************************


 Solution           1

 *********************** Analysis of this solution *************

  ******    Analysis of non-randomness of native Fourier map ******

 A.  Maps with distinct solvent regions havea high standard deviation
 of local r.m.s. electron density.
 For this map the SD of this local r.m.s. is   0.2977482    


 B.  Maps with distinct solvent regions also have a high correlation
 of local r.m.s. electron density with 
 density at neighboring locations. Typical 
 values for poor maps in this
  structure solution are   0.1525736     +/-   4.3500070E-02
 For this map the correlation of r.m.s. density
 in neighboring boxes is   0.2363117    
 The correlation coefficient is used here in scoring.


 ******  Analysis of derivative solutions with the difference Patterson ******
   and with cross-validation difference Fouriers


  -----------------------------------------------
       Derivative #           1



 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.557     0.389     0.115      46.274

 Evaluation of this test soln with    1 sites after optimizing 
 occupancy of each site

 Cross-vectors for sites  1 and  1 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -1.115   0.000  -0.229   4282.63     4282.63          2

 Overall quality of this Patterson soln =  1514.14    
 Overall quality of the fit to patterson = 0.690534E-06
 Avg normalized peak height =  1070.66    


 Cross-validation fouriers calculated with all heavy atoms in 
 all derivs except the site being evaluated and any sites equivalent to it.

  Site    x       y       z       occ       B     -- PEAK  HEIGHT --

    1   0.558   0.390   0.118   0.574  15.000             13.90

  -----------------------------------------------
       Derivative #           2



 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.349     0.000     0.146      96.383

 Evaluation of this test soln with    1 sites after optimizing 
 occupancy of each site

 Cross-vectors for sites  1 and  1 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -0.698   0.000  -0.292   18579.2     18579.2          2

 Overall quality of this Patterson soln =  6568.73    
 Overall quality of the fit to patterson = 0.138107E-05
 Avg normalized peak height =  4644.79    


 Cross-validation fouriers calculated with all heavy atoms in 
 all derivs except the site being evaluated and any sites equivalent to it.

  Site    x       y       z       occ       B     -- PEAK  HEIGHT --

    1   0.350   0.000   0.151   0.718  35.488             22.90

  -----------------------------------------------
       Derivative #           3



 List of sites analyzed for compatibility with difference Patterson

   PEAK         X         Y         Z     OPTIMIZED
                                             RELATIVE OCCUPANCY
      1     0.990     0.028     0.354     100.932

 Evaluation of this test soln with    1 sites after optimizing 
 occupancy of each site

 Cross-vectors for sites  1 and  1 (excluding origin):
  #      U        V      W      HEIGHT   PRED HEIGHT      SYMM#
   1   -1.979   0.000  -0.708   20374.5     20374.5          2

 Overall quality of this Patterson soln =  7203.47    
 Overall quality of the fit to patterson = 0.110485E-04
 Avg normalized peak height =  5093.62    


 Cross-validation fouriers calculated with all heavy atoms in 
 all derivs except the site being evaluated and any sites equivalent to it.

  Site    x       y       z       occ       B     -- PEAK  HEIGHT --

    1   0.990   0.027   0.355   0.843  37.519             22.90

 Summary of scoring for this solution:
                           -- over many solutions--    -- this solution --
 Criteria                       MEAN          SD         VALUE        Z-SCORE
 Pattersons:                   2.54         1.91         6.81         2.24    
 Cross-validation Fourier:    0.908        0.500         37.6         73.5    
 NatFourier CCx100:            15.3         4.35         23.6         1.93    
 Mean figure of meritx100:    0.000E+00     21.5         80.8         3.76    
 Correction for Z-scores:                                            -36.4    

 Overall Z-score value:                                               45.0    


 ****** Overall analysis of phasing for solution            1************


 HEAVY:  Refine heavy atom parameters

 File title:                                                                                 
 CRYSTALLOGRAPHIC PARAMETERS

     A =  76.00     B =  28.00     C =  42.00     alpha =  90.00     beta = 103.00     gamma =  90.00

 PHASES CALCULATED EVERY   5 DEGREES
 RESIDUALS CALCULATED ON EXTRA ZEROTH CYCLE ONLY
 SIGMAS FROM data FILE WILL BE USED
 STATISTICS WILL BE PRINTED ON ZEROTH CYCLE, SHIFTS ON LAST
 PHASING WILL BE DONE TAKING INTO ACCOUNT THE CORRELATIONS AMONG DERIVATIVES
 THE GROUPS OF DERIVATIVES WITH CORRELATIONS WILL BE UPDATED
 THE BETA VALUES FOR EACH DERIV  WILL BE SET TO 1.0
 PHASE-AVERAGED RESIDUALS WILL BE USED FOR PHASING

 TYPE OF REFINEMENT SELECTED:
 UNPHASED ORIGIN-REMOVED  PATTERSON REFINEMENT ONLY

 Bayesian Correlated Phasing will be used

 RESOLUTION LIMITS IN ANGSTROMS:      3.000    20.000
 MINIMUM RATIO OF FDER TO RMS LACK-OF-CLOSURE FOR  INCLUSION IN REFINEMENT OR PHASING=      0.000
 MINIMUM NATIVE F:      0.000
 MINIMUM FIGURE OF MERIT FOR PHASED REFINEMENT:      0.000
 MINIMUM ALLOWED ISOTROPIC B:      0.000
 PARAMETER SHIFTS GREATER THAN     0.0000 TIMES SIGMA  WILL BE SCALED BY     0.5000
 MINIMUM RATIO OF FNAT/SIGMA OR FDER/SIGMA TO INCLUDE:      1.000

 NUMBER OF REFINEMENT CYCLES IS      2
 DERIVATIVES REFINED DURING THESE CYCLES ARE :  0  0
 TYPE OF OUTPUT SELECTED IS: +10 COLUMNS OF HENDRICKSON-LATTMAN COEFFICIENTS


 data COLUMNS FOR NATIVE F AND SIGMA:     1    2
 data COLUMNS FOR BEST AND MOST PROB PHASES AND FIGURE OF MERIT:     0    0    0
 OVERALL SCALE FACTOR FOR ALL data =     1.000
 SCALE FACTOR FOR NATIVE SIGMAS =     1.000


 DERIVATIVE INFORMATION FOR  3 COMPOUNDS


 COMPOUND 1     native data with ano diffs, treated as deriv 1                                  
 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-)    3    4    5    6
 THIS DERIVATIVE WILL BE USED IN PHASING
 ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE
 OVERALL SCALING FOR THIS DERIVATIVE WILL BE REFINED
 ONLY ANO DIFFERENCES WILL BE USED IN REFINEMENT AND PHASING FOR THIS DERIVATIVE.
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     1.001*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000

 COMPOUND 2     deriv 1 HG               ! a label for this deriv                               
 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-)    7    8    9   10
 THIS DERIVATIVE WILL BE USED IN PHASING
 ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE
 OVERALL SCALING FOR THIS DERIVATIVE WILL BE REFINED
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     0.934*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000

 COMPOUND 3     deriv 2 also hg                                                                 
 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-)   11   12   13   14
 THIS DERIVATIVE WILL BE USED IN PHASING
 ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE
 OVERALL SCALING FOR THIS DERIVATIVE WILL BE REFINED
 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE
 DIVIDED BY :     0.923*EXP(     0.000*(SIN theta/LAMBDA)**2 )
 THEN SIGMAS WILL BE MULTIPLIED BY      1.000
 CARRYING OUT STANDARD REFINEMENT
 Total of            2 cycles will be done
 Derivs refined will be            0           0

 SUMMARY OF RESULTS ON FINAL CYCLE: 

 NUMBER OF REFLECTIONS READ =    1822
 NUMBER OF F .GT. FMIN      =    1822
 NUMBER OF F IN RES. LIMITS =    1822
 NUMBER OF F .GT. MIN <M>   =    1822
 NUMBER OF F USED TO REFINE =       0



 FIGURE OF MERIT <      0.1  0.2  0.3  0.4  0.5  0.6  0.7  0.8  0.9  1.0
 # OF REFLECTIONS       20   32   37   44   48   64  129  216  425  807

 FIGURE OF MERIT WITH RESOLUTION
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 N:                1822    106    152    202    220    247    278    298    319
 MEAN FIG MERIT:   0.81   0.82   0.83   0.80   0.80   0.81   0.83   0.79   0.79







 COMPOUND  1          native data with ano diffs, treated as deriv 1                                  
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09

 CENTRIC REFLNS:   257.    31.    36.    30.    30.    35.    34.    33.    28.
 RMS HA F:          0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS RESIDUAL:      0.3    0.5    0.3    0.3    0.4    0.4    0.2    0.2    0.2
 RMS(FH)/RMS(E):   0.00   0.00   0.00   0.00   0.00   0.00   0.01   0.01   0.01
 CENTRIC R FACT:   0.99   1.00   0.99   0.99   1.00   1.00   0.99   0.99   0.99

 ACENTRIC REFLN:  1541.    72.   114.   171.   185.   208.   242.   262.   287.
 RMS DERIV FPH:   250.4  451.1  300.7  330.5  306.8  249.5  193.5  171.0  143.9
 RMS SIGMA FPH:     6.3   11.2    7.5    8.2    7.7    6.2    4.9    4.3    3.6
 RMS SIGMA FP:      6.3   11.2    7.5    8.2    7.7    6.3    4.9    4.3    3.6
 RMS HA F:          0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS RESIDUAL:      0.7    0.6    0.5    0.5    0.5    0.5    1.1    0.4    0.8
 RMS(FH)/RMS(E):   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00

 ANOM DIFFS:      1539.    72.   114.   171.   185.   208.   241.   262.   286.
 RMS OBS DIFF:     13.6   20.3   17.3   19.5   15.5   12.9   11.0   10.3    8.2
 RMS CALC DIFF:     5.5    6.4    6.2    6.3    5.7    5.6    5.3    5.0    4.6
 RMS RESIDUAL:     12.3   18.8   16.1   18.0   14.8   11.7    9.4    8.8    6.9
 RATIO ISO/ANO:    0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:              0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 ANOMALOUS LOC:            0.0    5.8    7.3    0.0    0.0    0.0    1.9    0.0
 RMS FPH :               451.1  300.7  330.5  306.8  249.5  193.5  171.0  143.9
 RMS FH  :                 0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
 RMS SIGMA:               15.9   10.6   11.6   10.9    8.8    6.9    6.1    5.1







 COMPOUND  2          deriv 1 HG               ! a label for this deriv                               
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09

 CENTRIC REFLNS:   263.    33.    36.    31.    31.    36.    34.    33.    29.
 RMS HA F:         95.0  142.6  117.1  104.1   93.8   81.0   69.9   61.5   50.1
 RMS RESIDUAL:     41.7   51.9   47.7   49.8   39.1   45.7   31.6   30.5   27.9
 RMS(FH)/RMS(E):   2.28   2.74   2.45   2.09   2.40   1.77   2.21   2.02   1.79
 CENTRIC R FACT:   0.44   0.33   0.45   0.41   0.36   0.54   0.54   0.54   0.49

 ACENTRIC REFLN:  1559.    73.   116.   171.   189.   211.   244.   265.   290.
 RMS DERIV FPH:   272.4  486.1  346.1  351.5  335.0  265.1  211.4  186.8  157.5
 RMS SIGMA FPH:    13.6   24.1   17.2   17.4   16.7   13.3   10.7    9.3    7.9
 RMS SIGMA FP:      6.3   11.4    7.7    8.2    7.8    6.3    4.9    4.4    3.7
 RMS HA F:         83.3  134.3  121.8  104.9   90.9   79.7   70.3   60.0   54.2
 RMS RESIDUAL:     37.5   44.0   39.2   45.9   42.1   38.5   35.7   34.8   28.6
 RMS(FH)/RMS(E):   2.22   3.05   3.11   2.28   2.16   2.07   1.97   1.73   1.90

 ANOM DIFFS:      1557.    73.   116.   171.   189.   211.   243.   265.   289.
 RMS OBS DIFF:     31.1   50.4   43.7   42.2   36.5   29.3   23.3   22.7   18.5
 RMS CALC DIFF:    12.5   19.3   17.1   16.2   13.1   12.2   10.5    9.3    8.8
 RMS RESIDUAL:     28.8   46.7   41.1   40.0   34.1   26.7   21.0   20.4   16.3
 RATIO ISO/ANO:    9.09   9.61   9.45   9.29   9.13   8.99   8.86   8.74   8.62

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             44.3   44.8   45.5   35.2   42.7   29.5   28.8   27.0
 ANOMALOUS LOC:            0.0   22.3   19.8    6.9    2.6    0.0    8.3    4.7
 RMS FPH :               486.1  346.1  351.5  335.0  265.1  211.4  186.8  157.5
 RMS FH  :               134.3  121.8  104.9   90.9   79.7   70.3   60.0   54.2
 RMS SIGMA:               26.6   18.9   19.2   18.4   14.7   11.8   10.3    8.7







 COMPOUND  3          deriv 2 also hg                                                                 
 DMIN:           TOTAL    9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09

 CENTRIC REFLNS:   263.    33.    36.    31.    31.    36.    34.    33.    29.
 RMS HA F:        108.8  163.8  139.2  124.4   91.9   97.1   79.9   65.7   55.4
 RMS RESIDUAL:     43.5   60.1   44.2   46.2   44.9   41.0   39.8   29.6   35.2
 RMS(FH)/RMS(E):   2.50   2.73   3.15   2.69   2.04   2.37   2.01   2.22   1.57
 CENTRIC R FACT:   0.42   0.45   0.37   0.42   0.38   0.45   0.39   0.49   0.47

 ACENTRIC REFLN:  1559.    73.   116.   171.   189.   211.   244.   265.   290.
 RMS DERIV FPH:   276.0  489.6  348.2  359.0  327.8  283.9  215.5  183.0  162.6
 RMS SIGMA FPH:    13.8   24.5   17.3   17.8   16.4   14.2   10.7    9.2    8.1
 RMS SIGMA FP:      6.3   11.4    7.7    8.2    7.8    6.3    4.9    4.4    3.7
 RMS HA F:         95.2  161.5  134.8  124.1  103.0   89.7   80.9   68.1   57.9
 RMS RESIDUAL:     40.0   48.8   44.4   48.9   40.9   43.9   38.4   32.9   33.0
 RMS(FH)/RMS(E):   2.38   3.31   3.04   2.54   2.52   2.04   2.11   2.07   1.76

 ANOM DIFFS:      1558.    73.   116.   171.   189.   210.   244.   265.   290.
 RMS OBS DIFF:     31.6   53.5   42.0   39.1   39.3   29.7   25.1   22.3   19.9
 RMS CALC DIFF:    14.1   22.6   19.1   19.0   15.4   12.7   12.0   10.6    9.0
 RMS RESIDUAL:     28.2   45.5   39.8   33.7   35.3   27.1   21.9   19.9   18.4
 RATIO ISO/ANO:    9.09   9.61   9.45   9.29   9.13   8.99   8.86   8.74   8.62

 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF
 SIGMAS IN data (AS INPUT TO NEXT CYCLE)
 CENTRIC LOC:             53.0   41.1   41.9   40.3   37.9   38.4   28.0   34.3
 ANOMALOUS LOC:            0.0   19.8    0.0   13.2    0.0    4.0    7.7    8.5
 RMS FPH :               489.6  348.2  359.0  327.8  283.9  215.5  183.0  162.6
 RMS FH  :               161.5  134.8  124.1  103.0   89.7   80.9   68.1   57.9
 RMS SIGMA:               27.0   18.9   19.6   18.1   15.6   11.8   10.2    8.9

 Analysis of correlated modeling and non-isomorphism errors
 obtained using phased residuals.
 The derivatives were grouped into 3 sets  where the members of a set
 had some mutual correlation.


 Set 1 contains derivatives  1

 Set 2 contains derivatives  2

 Set 3 contains derivatives  3

 SUMMARY OF CORRELATED ERRORS AMONG DERIVATIVES

 DERIVATIVE:            1
 CENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 RMS errors correlated and uncorrelated with others in group:
      Correlated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
    Uncorrelated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0

 Correlation of errors with other derivs:
 DERIV 2:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.01   0.01
 DERIV 3:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.01   0.00

 ACENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 Errors correlated and uncorrelated with others in group:
      Correlated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
    Uncorrelated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0

 Correlation of errors with other derivs:
 DERIV 2:           0.00   0.00   0.01   0.00   0.00   0.00   0.02   0.01   0.00
 DERIV 3:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00

 DERIVATIVE:            2
 CENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 RMS errors correlated and uncorrelated with others in group:
      Correlated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
    Uncorrelated:   38.2   44.3   44.8   45.5   35.2   42.7   29.5   28.8   27.0

 Correlation of errors with other derivs:
 DERIV 1:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.01   0.01
 DERIV 3:           0.46   0.41   0.52   0.53   0.33   0.36   0.52   0.72   0.46

 ACENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 Errors correlated and uncorrelated with others in group:
      Correlated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
    Uncorrelated:   48.6   49.5   48.5   58.9   53.4   50.3   47.7   46.9   38.5

 Correlation of errors with other derivs:
 DERIV 1:           0.00   0.00   0.01   0.00   0.00   0.00   0.02   0.01   0.00
 DERIV 3:           0.18   0.15   0.23   0.19   0.18   0.22   0.16   0.14   0.20

 DERIVATIVE:            3
 CENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 RMS errors correlated and uncorrelated with others in group:
      Correlated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
    Uncorrelated:   40.0   53.0   41.1   41.9   40.3   37.9   38.4   28.0   34.3

 Correlation of errors with other derivs:
 DERIV 1:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.01   0.00
 DERIV 2:           0.46   0.41   0.52   0.53   0.33   0.36   0.52   0.72   0.46

 ACENTRIC REFLECTIONS:
 DMIN:            ALL      9.91   6.56   5.22   4.46   3.96   3.60   3.32   3.09
 Errors correlated and uncorrelated with others in group:
      Correlated:    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0
    Uncorrelated:   52.3   57.4   56.7   63.2   51.8   58.0   51.7   44.3   44.9

 Correlation of errors with other derivs:
 DERIV 1:           0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00   0.00
 DERIV 2:           0.18   0.15   0.23   0.19   0.18   0.22   0.16   0.14   0.20


 PARAMETER SHIFTS FOR DERIV  1 : native data with ano diffs, treated as deriv 1                                  

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          1.0008          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    FEL1     0.5739  0.5581  0.3897  0.1185   15.0000


 PARAMETER SHIFTS FOR DERIV  2 : deriv 1 HG               ! a label for this deriv                               

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.9343          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Hg       0.7179  0.3497  0.0000  0.1509   35.4882


 PARAMETER SHIFTS FOR DERIV  3 : deriv 2 also hg                                                                 

                         SCALE FACTOR     OVERALL B
 CURRENT VALUES:          0.9232          0.0000



                    SITE  ATOM       OCCUP     X       Y       Z         B


 CURRENT VALUES:      1    Hg       0.8433  0.9901  0.0274  0.3550   37.5189



 *************************************************************
 *************************************************************


 *** Summary of solutions and their relationships to each other ***


 ----------------------------------------------------------
 solution #           1 with overall quality =   45.00660    
 Derivative            1 with            1 sites.
 Overall scale =    1.000844     and  overall b of   0.0000000E+00
  0.5581045      0.3896696      0.1184879      0.5739444       15.00000    
 Derivative            2 with            1 sites.
 Overall scale =   0.9342917     and  overall b of   0.0000000E+00
  0.3497216      0.0000000E+00  0.1508542      0.7179185       35.48824    
 Derivative            3 with            1 sites.
 Overall scale =   0.9231561     and  overall b of   0.0000000E+00
  0.9901400      2.7426625E-02  0.3550484      0.8433234       37.51894    

