Data as prepared for SHELXS86 for structure determination by direct methods

TITL Na2C2O4   P21/a
CELL 1.5418 10.4222 5.2573 3.4832 90.0 93.099  90.0
LATT 1
SYMM 0.5-X,0.5+Y,-Z
SFAC NA C O
UNIT 4 4 8
TREF 200
HKLF 3
END

Results

 
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +                                                          +
 +  SHELXS-86 - CRYSTAL STRUCTURE SOLUTION - MSDOS VERSION  +
 +                                                          +
 +  NAOXA0                 STARTED AT 11:25 ON 12-FEB-1997  +
 +                                                          +
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 TITL Na2C2O4   P21/a
 CELL 1.5418 10.4222 5.2573 3.4832 90.0 93.099  90.0
 LATT 1
 SYMM 0.5-X,0.5+Y,-Z
 SFAC NA C O
 UNIT 4 4 8

 V =    190.57     AT VOL =  11.9     F(000) =   132.0     MU =   3.84 MM-1

 MAX SINGLE PATTERSON VECTOR = 106.0    CELL WT =    268.00    RHO =  2.335

 TREF 200
 HKLF 3

 ** WARNING - IT WOULD BE BETTER TO INPUT F-SQUARED THAN F SO
 ** THAT ZERO AND NEGATIVE INTENSITIES ARE TREATED CORRECTLY


     325  REFLECTIONS READ, OF WHICH     0  REJECTED

    MAXIMUM H, K, L AND 2-THETA =   12.    6.    4.  130.12

     325  UNIQUE REFLECTIONS, OF WHICH    303  OBSERVED

    R(INT) = 0.0000     R(SIGMA) = 0.0605      FRIEDEL OPPOSITES MERGED



 NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS

 RESOLUTION  INF    5.00    3.50    2.50    2.00    1.70    1.50    1.40    1.30    1.20    1.10    1.00    0.90    0.80

 N(OBSERVED)       1.      2.     11.     11.     12.     23.     16.     12.     25.     32.     54.     61.     43.

 N(MEASURED)       1.      2.     11.     11.     12.     23.     16.     14.     25.     32.     54.     66.     58.

 N(THEORY)         1.      2.     11.     11.     12.     23.     16.     14.     25.     32.     54.     66.    125.

 TWO-THETA   0.0    17.7    25.4    35.9    45.3    53.9    61.9    66.8    72.7    79.9    89.0   100.9   117.9   149.0



 OBSERVED E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100

 NUMBER            90    76    61    47    33    24    16    11     7     6


                   CENTRIC ACENTRIC    0KL      H0L      HK0      REST

 MEAN ABS(E*E-1)    0.968    0.736    0.404    0.536    0.615    0.617

 HIGHEST MEMORY FOR DATA REDUCTION =   504 +   438 +  1625


       0.0 MINUTES CPU TIME

    SUMMARY OF PARAMETERS FOR  Na2C2O4   P21/a                        

 ESEL  EMIN  1.200   EMAX  5.000   DELU 0.005   RENORM 0.700   AXIS 0
 OMIT  S  4.00   2THETA(MAX)  180.0
 TREF  NP      200.   NE   171   NTAN  -4   TW  0.100   WN -1.100
 SUBS  TYPE   4   NS  105
 FMAP  CODE  7
 PLAN  NPEAKS    8   DEL1 0.500   DEL2 1.500
 TIME  T 999999.


    90 SUBSET REFLECTIONS AND    600. UNIQUE TPR FOR FILTER

    90 LARGE E-VALUES REFINED USING     600. UNIQUE TPR
    90 REFLECTIONS AND     600. UNIQUE TPR FOR R(ALPHA)


       0.0 MINUTES CPU TIME


       5 NEGATIVE QUARTETS FOUND,    5 USED


       0.0 MINUTES CPU TIME


 HIGHEST MEMORY USED TO DERIVE PHASE RELATIONS =  4848 +   207 +    73


   0 NQR INCLUDED IN FILTER


 ONE-PHASE SEMINVARIANTS

   H   K   L     E

  -2   2   2   1.591
   8   2   2   1.889
   4   0   0   1.702
   6   4   0   1.596
  -6   2   2   1.582

   6   2   0   1.430
   2   4   0   1.446
  10   0   0   2.146
  -2   0   2   1.424
   2   0   2   1.531

   0   0   2   1.439
  -6   4   2   1.365
   4   0   2   1.394
  -6   0   2   1.250


 126 / 64 PARALLEL REFINEMENTS,  HIGHEST MEMORY =   4448 + 11340 + 11340


    1440.0 MINUTES CPU TIME


 STRUCTURE SOLUTION FOR  Na2C2O4   P21/a                        

   TRY  FILTER RALPHA  NQUAL  M(ABS)  CFOM   SEMINVARIANTS

  645929. 0.043 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1484617. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1974645. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  394929. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1337277. 0.043 0.061 -0.995  0.983  0.072   +--+- ++-+- --+-
 1749233. 0.043 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 2066757. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 2091073. 0.052 0.061 -0.995  0.984  0.073   +--+- ++-+- --+-
 1058929. 0.052 0.061 -0.995  0.984  0.073   +--+- ++-+- --+-
  167529. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1865581. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1971737. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1439445. 0.045 0.071 -0.981  0.959  0.085   +---- +--+- --+-
 1922937. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  406885. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1670753. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  614613. 0.060 0.085 -0.963  0.902  0.104   +++++ +++++ -+++
 1315869. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1875637. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 2052849. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1668861. 0.060 0.085 -0.963  0.902  0.104   +++++ +++++ -+++
 1351217. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  464629. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  429361. 0.045 0.071 -0.981  0.959  0.085   +---- +--+- --+-
  781133. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1521465. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  852825. 0.043 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  497349. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1129825. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1140373. 0.043 0.062 -0.968  0.968  0.079   +---- +--+- --+-
   81377. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  504681. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1662901. 0.047 0.061 -0.995  0.983  0.072   +--+- ++-+- --+-
  769277. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  802381. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1171441. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1914753. 0.042 0.061 -0.995  0.983  0.072*  +--+- ++-+- --+-
  647505. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 2086529. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  225965. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  304293. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1073149. 0.058 0.085 -0.963  0.902  0.104   +++++ +++++ -+++
 1331349. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  590373. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1143773. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  648185. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1144693. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  860361. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  648369. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  277593. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  231733. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1330373. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1770877. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 2031897. 0.048 0.061 -0.995  0.984  0.073   +--+- ++-+- --+-
 2084101. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1307401. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  621793. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1895721. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1680761. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  864761. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
 1899625. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  982649. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-
  502181. 0.045 0.071 -0.981  0.959  0.085   +---- +--+- --+-
  939297. 0.045 0.062 -0.968  0.968  0.079   +---- +--+- --+-

  416869. 0.043 0.061 -0.995  0.983  0.072   +--+- ++-+- --+-
  884401. 0.062 0.061 -0.995  0.983  0.072   +--+- ++-+- --+-
 1596481. 0.046 0.061 -0.995  0.983  0.072   +--+- ++-+- --+-


 CFOM RANGE   FREQUENCY

 0.000 - 0.020      0
 0.020 - 0.040      0
 0.040 - 0.060      0
 0.060 - 0.080    183
 0.080 - 0.100     18
 0.100 - 0.120     50
 0.120 - 0.140      5
 0.140 - 0.160      0
 0.160 - 0.180      0
 0.180 - 0.200      0
 0.200 - 0.220      0
 0.220 - 0.240      0
 0.240 - 0.260      0
 0.260 - 0.280      0
 0.280 - 0.300      0
 0.300 - 0.320      0
 0.320 - 0.340      0
 0.340 - 0.360      0
 0.360 - 0.380      0
 0.380 - 0.400      0
 0.400 - 0.420      0
 0.420 - 0.440      0
 0.440 - 0.460      0
 0.460 - 0.480      0
 0.480 - 0.500      0
 0.500 - 0.520      0
 0.520 - 0.540      0
 0.540 - 0.560      0
 0.560 - 0.580      0
 0.580 - 0.600      0
 0.600 - 9.999      0


      256. PHASE SETS REFINED - BEST SOLUTION IS CODE  1596481.  WITH CFOM =  0.0720


    1440.3 MINUTES CPU TIME



 TANGENT EXPANDED TO   90  OUT OF   90  E GREATER THAN  1.200
 HIGHEST MEMORY USED =   471 +   514


    1440.0 MINUTES CPU TIME


 FMAP AND GRID SET BY PROGRAM

 FMAP   7  -2   7
 GRID    -6.250  -2  -2     6.250   2   2


 FOURIER FOR  Na2C2O4   P21/a                        
 MAXIMUM =  522.97,  MINIMUM = -132.87       HIGHEST MEMORY USED =  8610 +   441 +   441


       0.0 MINUTES CPU TIME



 PEAK LIST OPTIMISATION
 RE = 0.467 FOR   6 SURVIVING ATOMS AND   90 E-VALUES
  HIGHEST MEMORY USED =  1426 +   810


       0.0 MINUTES CPU TIME



 FOURIER FOR  Na2C2O4   P21/a                        
 MAXIMUM =  474.06,  MINIMUM = -172.75       HIGHEST MEMORY USED =  8610 +   441 +   441


       0.0 MINUTES CPU TIME


 MOLECULE  1     SCALE 1.000 INCHES = 2.540 CM PER ANGSTROM
  
                                                            3
  
                                                                                     2
  
                                                            7
                                       1          3                  2
                                                  6
                                                                           2
              5                                                                      7
                             1
     4              8                   6                   2
  
                                                                                     3
  
           8                                                         8
  
                                                       4
                                                               5
                                   3
                          7
           2                                                                            1          6
  
                          2                  6
                                                        1
           7
 3                                                                               5                           3
  
                                                                                          4
                          8              4
                                                                           8
                                5
                                                            3
                               4
                                                                                     2
                      5                                     7
                                       1          3
                                                                     2
                                                                           2                   6
  
                                                                                     7
                             1                              2
                                        6
                                                                                     3
                                                                           7
                                                                     8
  
                                                       4
  
                                                               5


 ATOM PEAK     X       Y       Z     SOF  HEIGHT  DISTANCES AND ANGLES

 1    474.  0.3574  0.0424  0.8125  1.000  2.53   0 2    3.062
                                                  0 3    2.256  21.6
                                                  0 4    1.255  82.6  61.1
                                                  0 5    2.553 163.5 166.9 111.0
                                                  0 6    1.201  19.7  32.0  88.8 145.9
                                                  0 7    1.988 101.8 121.1 151.0  71.1 105.0
                                                  0 8    2.031 127.9 109.2  57.4  58.8 119.0 129.6
                                                  7 2    3.093  99.2  80.2  29.1  97.1 111.7 123.1  62.3
                                                 17 3    2.436  78.3  94.2 128.5  98.8  88.7  30.1 152.2 109.2
                                                 19 3    2.610  93.7 109.2 141.7  69.9  77.4  67.2  98.5 160.8  87.2
                                                 25 4    2.996  53.9  68.5 117.7 110.0  36.7  86.5 114.3 145.6  87.7  40.7
                                                 28 5    1.193 125.1 103.7  44.1  67.0 124.4 130.5  20.5  42.2 140.2 118.6 131.8
                                                 34 6    3.029  75.1  57.3  36.7 109.8  69.6 172.1  52.8  64.8 151.1 105.5  85.8
                                                 45 8    2.130 152.3 170.5 122.7  22.5 147.8  50.8  78.9 100.2  76.7  73.4 113.1

 2    251.  0.0685  0.0465  0.5993  1.000  2.28   0 1    3.062
                                                  0 3    1.272  40.7
                                                  0 6    1.973  11.8  44.6
                                                  2 1    3.093  81.5 114.9  85.9
                                                  6 2    1.628 158.4 119.9 164.1 106.9
                                                 15 3    2.516 169.9 145.9 169.3  88.6  26.0
                                                 25 4    2.746  61.8  89.7  51.3  83.0 137.8 118.8
                                                 26 4    2.088  72.2 100.1  79.4  17.0 110.2  97.7  91.1
                                                 27 4    3.060 134.7  98.3 129.6 143.9  39.8  55.2 112.4 150.0
                                                 30 5    2.835 117.3  82.8 112.3 161.2  56.0  72.7 104.5 164.1  17.4
                                                 31 5    2.351  95.2 119.8 102.1  19.9  88.9  74.8 102.2  23.0 128.2 145.0
                                                 32 5    2.427  79.4 108.9  69.6  76.9 121.6 100.1  19.3  89.5 106.5 104.4  93.6
                                                 42 7    1.218  86.9  59.0  96.7 101.8  72.0  93.4 147.6  86.9  82.6  81.2  88.3
                                                 43 7    1.705 157.8 147.6 146.6  97.6  42.8  25.7  96.0 111.6  50.1  64.9  90.2
                                                 46 8    1.587  94.0 125.0  85.0  72.1 107.5  84.5  35.4  87.3 101.1 103.9  85.4
                                                 47 8    2.593 122.8  87.8 131.1 111.8  35.7  59.6 164.6 104.2  53.1  60.1  92.2
                                                 48 8    2.790 105.5  80.0  97.6 160.1  73.5  84.5  84.1 175.2  33.8  20.6 158.8

 3    184.  0.1597 -0.1124  0.6541  1.000  2.58   0 1    2.256
                                                  0 2    1.272 117.7
                                                  0 4    1.983  33.7 151.1
                                                  0 6    1.392  27.2  95.5  58.1
                                                  3 1    2.436 117.7 111.2  89.8 144.8
                                                  4 1    2.610 100.0 119.0  80.2  99.8  87.2
                                                  6 2    2.516 150.4  34.1 169.1 129.6  80.5 104.2
                                                 25 4    3.020  67.4  65.4  94.7  40.4 174.9  91.2  95.2
                                                 26 4    2.629  79.5  51.4 105.1  73.3 105.4 166.1  72.9  75.8
                                                 28 5    2.791  24.5 142.0  10.8  47.5 100.5  81.8 173.9  84.1 101.0
                                                 30 5    2.958 149.8  72.0 133.3 131.8  79.9  54.2  50.1  95.2 121.5 136.0
                                                 32 5    3.083  81.5  48.2 111.2  54.4 158.8  98.9  78.3  17.3  67.3 100.5  87.2
                                                 34 6    2.625  76.3 142.4  53.6  84.1  87.8  26.5 130.3  92.9 155.7  55.8  80.4
                                                 35 6    2.692  91.2 129.0  65.5 118.3  26.5  93.0 104.0 158.6 100.8  75.8 104.3
                                                 42 7    1.226 134.3  58.4 132.3 137.1  54.3 122.2  37.0 123.2  63.8 139.6  75.8
                                                 43 7    2.860 132.2  18.6 164.7 106.8 105.4 101.8  25.2  70.1  69.7 153.9  53.4
                                                 46 8    2.540  95.1  30.8 127.1  69.1 141.7 107.1  61.7  34.7  59.4 116.4  80.5
                                                 47 8    2.844 153.8  65.7 136.2 157.7  46.8  99.9  33.7 128.9  85.2 146.7  56.1
                                                 48 8    2.859 130.9  74.0 124.4 112.3  97.3  45.6  62.5  78.1 125.2 123.1  19.8

 4    178.  0.3444 -0.1921  0.7556  1.000  2.95   0 1    1.255
                                                  0 3    1.983  85.2
                                                  0 6    1.718  44.3  43.4
                                                  0 8    1.720  84.6 141.7 110.1
                                                  4 1    2.996 116.8  59.1  79.1  93.5
                                                  7 2    2.088 133.9 118.8 154.0  94.3 109.3
                                                 10 2    2.746 109.5 121.8 114.3  32.3  64.3  91.1
                                                 11 2    3.060 123.3 147.2 167.6  64.5 111.7  30.0  67.6
                                                 18 3    2.629 155.5  95.4 138.3 108.6  83.7  28.4  91.1  51.8
                                                 20 3    3.020 128.1 103.1 113.8  57.2  44.0  86.8  24.9  73.4  75.8
                                                 28 5    0.921  64.4 145.5 102.4  28.1 119.4  94.8  60.4  67.3 119.1  85.2
                                                 34 6    2.157 123.0  78.6  93.7  76.4  19.4 101.1  45.5  95.6  80.9  24.7 103.8
                                                 35 6    2.597 131.0  70.6 109.9 139.3  86.6  48.3 119.4  77.7  30.9  99.2 142.0
                                                 38 7    2.361 156.9 117.1 158.8  81.0  82.2  31.0  65.3  33.6  27.8  56.1  95.5
                                                 42 7    2.951  91.4  17.9  55.7 159.5  70.3 102.9 134.6 132.6  82.8 112.1 155.7
                                                 45 8    3.000  36.7 121.3  80.8  61.3 139.5 104.2  93.3  86.9 132.5 118.1  34.1

 5    174.  0.5801  0.1434  1.1160  1.000  2.14   0 1    2.553
                                                  0 7    2.681  44.6
                                                  0 8    2.296  49.2  93.6
                                                  1 1    1.193 113.0 148.6  66.8
                                                  8 2    2.835  78.4  60.3 108.1 147.3
                                                 12 2    2.351 111.1  93.1 121.4 117.8  35.0
                                                 13 2    2.427  79.9  38.6 124.6 135.2  75.6  93.6
                                                 16 3    2.791 162.6 143.6 118.1  51.7 118.9  85.5 105.1
                                                 19 3    2.958  56.0  54.6  83.6 139.4  25.2  55.2  84.3 140.3
                                                 21 3    3.083 102.4  59.0 147.1 127.2  75.6  81.1  23.0  84.9  92.8
                                                 24 4    0.921 173.4 133.4 132.9  71.5  95.2  62.3 100.4  23.7 117.4  77.5
                                                 28 5    2.359  27.7  70.2  24.9  85.2 102.0 128.7  99.8 136.0  77.2 122.5 156.2
                                                 33 6    2.117 133.6 145.0  93.2  27.9 147.0 112.1 113.0  29.0 160.4 100.0  52.4
                                                 37 6    2.540 126.0  84.9 154.5 102.4  93.2  84.1  46.8  58.8 115.2  26.5  55.6
                                                 39 7    2.615 110.5  76.3 143.1 134.0  36.2  27.8  66.6  86.6  61.4  53.5  64.0
                                                 41 7    2.909  86.5 130.3  37.5  31.3 128.7 117.2 149.1  80.9 110.7 155.6  96.2
                                                 45 8    1.005  54.3  20.1  99.0 134.9  77.2 106.2  26.1 127.8  74.5  49.0 126.4

 6    156.  0.2435  0.0570  0.8449  1.000  2.03   0 1    1.201
                                                  0 2    1.973 148.5
                                                  0 3    1.392 120.8  39.9
                                                  0 4    1.718  46.9 117.4  78.5
                                                  0 7    2.576  48.2 121.3 135.5  92.0
                                                  0 8    2.817  39.1 147.0 107.6  35.0  84.7
                                                  5 1    3.029 117.2  82.1 120.3 160.4  78.3 126.2
                                                 17 3    2.692  64.8  96.2 110.6  96.9  26.8 103.9  82.0
                                                 19 3    2.625  76.0 128.3 161.8 114.1  59.9  81.0  46.4  81.8
                                                 25 4    2.157 123.8  83.2 114.9 150.2  94.8 117.0  20.3 102.1  47.8
                                                 26 4    2.597 105.3  52.2  75.8 115.7  69.6 141.6  77.0  44.0 107.8  93.8
                                                 28 5    2.117  27.7 142.5 103.5  25.1  75.9  17.0 135.5  90.5  89.2 131.3 124.9
                                                 32 5    2.540 139.6  63.6  99.1 165.8  99.3 137.2  22.6  97.0  65.4  20.6  76.7
                                                 34 6    2.842  87.1  99.3  66.7  49.2 135.0  50.7 129.8 146.2 110.5 109.5 141.5
                                                 42 7    2.438 121.7  29.8  20.0  88.7 118.9 122.1 110.8  92.5 156.9 112.8  55.8
                                                 46 8    2.421 154.9  40.8  78.4 156.6 107.0 156.8  41.9  94.4  87.7  43.6  61.3

 7    144.  0.4099  0.3860  0.6412  1.000  2.84   0 1    1.988
                                                  0 5    2.681  64.3
                                                  0 6    2.576  26.8  86.8
                                                  8 2    2.774  90.0  62.6  87.8
                                                  9 2    1.218 154.1 127.8 143.7 115.9
                                                 13 2    1.705 119.9  62.6 146.5  89.4  65.2
                                                 17 3    1.226  95.6 149.6  81.9 144.2  62.7 117.3
                                                 19 3    2.597  67.9  68.1  61.0  27.1 136.0 113.7 127.6
                                                 21 3    2.860 129.7  67.5 154.3  80.3  61.4  13.8 120.4 106.5
                                                 23 4    2.361 135.7 122.0 112.3  64.1  62.0  96.3  88.4  74.9  83.0
                                                 26 4    2.951  76.1 140.4  55.6 120.9  88.2 147.1  29.8  98.8 149.2  87.1
                                                 28 5    2.909  18.2  49.7  44.9  90.8 149.0 101.8 105.1  74.7 112.0 148.9  91.2
                                                 29 5    2.615 140.3 103.7 124.2  53.4  64.0  79.0 106.0  72.5  65.2  20.5 107.6
                                                 36 6    2.438 111.3 172.4  90.7 124.5  53.5 117.8  22.9 116.7 114.8  65.5  35.6
                                                 40 7    2.476 141.8  89.1 166.1 102.0  38.7  26.5  95.2 129.1  25.3  81.1 124.2
                                                 44 8    2.695 123.6  83.1 116.8  33.7  82.2  74.9 127.2  57.3  61.9  39.1 122.4
                                                 45 8    1.771  68.7  11.2  93.4  71.9 119.2  54.3 142.5  79.3  61.3 127.0 142.7

 8    144.  0.4595 -0.2220  1.1253  1.000  2.16   0 1    2.031
                                                  0 4    1.720  38.0
                                                  0 5    2.296  72.0 105.9
                                                  0 6    2.817  21.9  35.0  89.3
                                                  1 1    2.130 101.1 128.4  31.0 119.9
                                                  7 2    2.803  77.8  48.0 112.4  82.6 109.5
                                                 10 2    1.587 137.8 112.3 140.3 116.1 118.2 101.4
                                                 11 2    2.790 106.6  81.7 105.0 115.9  86.8  33.8  91.3
                                                 14 2    2.593 172.1 143.2 109.8 151.4  82.4 108.0  36.8  80.6
                                                 20 3    2.540 117.7  88.1 163.2  97.5 141.1  83.8  24.2  85.9  58.7
                                                 22 3    2.859 106.1  95.7  80.2 123.6  61.0  52.7 106.1  26.0  81.8 108.2
                                                 24 4    3.000  84.9 118.7  13.0 101.3  20.6 118.5 128.3 103.6  96.8 152.3  77.7
                                                 28 5    1.005  24.6  25.5  81.0  38.0 103.2  53.7 137.8  82.3 161.6 113.6  85.7
                                                 34 6    2.421  85.3  60.0 151.9  65.2 171.4  77.4  54.3  97.0  90.6  32.5 123.0
                                                 38 7    2.695  96.3  59.9 135.8  93.4 122.9  25.5  75.9  36.2  87.6  59.4  61.9
                                                 41 7    1.771 161.2 151.2  90.4 172.9  60.5 104.0  60.7  71.0  24.2  81.0  63.2
                                                 45 8    2.646  52.2  83.9  22.0  71.9  48.9  96.1 161.6 100.0 130.8 169.3  79.8


 ATOM CODE   X       Y       Z    HEIGHT  SYMMETRY TRANSFORMATION

 1     1  0.6426 -0.0423  1.1875   2.34   1.0000-X    0.0000-Y    2.0000-Z  
 1     2  0.1426  0.5424  0.1875   3.26   0.5000-X    0.5000+Y    1.0000-Z  
 1     3  0.1426 -0.4576  0.1875   4.47   0.5000-X   -0.5000+Y    1.0000-Z  
 1     4  0.1426 -0.4576  1.1875   1.20   0.5000-X   -0.5000+Y    2.0000-Z  
 1     5  0.1426  0.5424  1.1875   0.00   0.5000-X    0.5000+Y    2.0000-Z  
 2     6 -0.0685 -0.0465  0.4007   2.59   0.0000-X    0.0000-Y    1.0000-Z  
 2     7  0.4315 -0.4535  0.4007   4.71   0.5000-X   -0.5000+Y    1.0000-Z  
 2     8  0.4315  0.5465  1.4007   0.24   0.5000-X    0.5000+Y    2.0000-Z  
 2     9  0.4315  0.5465  0.4007   3.51   0.5000-X    0.5000+Y    1.0000-Z  
 2    10  0.4315 -0.4535  1.4007   1.45   0.5000-X   -0.5000+Y    2.0000-Z  
 2    11  0.5685 -0.5465  0.5993   4.62   0.5000+X   -0.5000-Y    0.0000+Z  
 2    12  0.5685  0.4535  1.5993   0.15   0.5000+X    0.5000-Y    1.0000+Z  
 2    13  0.5685  0.4535  0.5993   3.42   0.5000+X    0.5000-Y    0.0000+Z  
 2    14  0.5685 -0.5465  1.5993   1.36   0.5000+X   -0.5000-Y    1.0000+Z  
 3    15 -0.1597  0.1124  0.3459   2.28   0.0000-X    0.0000-Y    1.0000-Z  
 3    16  0.8403  0.1124  1.3459   2.28   1.0000-X    0.0000-Y    2.0000-Z  
 3    17  0.3403  0.3876  0.3459   3.58   0.5000-X    0.5000+Y    1.0000-Z  
 3    18  0.3403 -0.6124  0.3459   4.78   0.5000-X   -0.5000+Y    1.0000-Z  
 3    19  0.3403  0.3876  1.3459   0.31   0.5000-X    0.5000+Y    2.0000-Z  
 3    20  0.3403 -0.6124  1.3459   1.52   0.5000-X   -0.5000+Y    2.0000-Z  
 3    21  0.6597  0.6124  0.6541   3.35   0.5000+X    0.5000-Y    0.0000+Z  
 3    22  0.6597 -0.3876  0.6541   4.55   0.5000+X   -0.5000-Y    0.0000+Z  
 4    23  0.3444  0.8079  0.7556   1.75   0.0000+X    1.0000+Y    0.0000+Z  
 4    24  0.6556  0.1921  1.2444   1.91   1.0000-X    0.0000-Y    2.0000-Z  
 4    25  0.1556  0.3079  1.2444   0.14   0.5000-X    0.5000+Y    2.0000-Z  
 4    26  0.1556  0.3079  0.2444   3.40   0.5000-X    0.5000+Y    1.0000-Z  
 4    27 -0.1556 -0.3079  0.7556   1.46  -0.5000+X   -0.5000-Y    0.0000+Z  
 5    28  0.4199 -0.1434  0.8840   2.72   1.0000-X    0.0000-Y    2.0000-Z  
 5    29  0.4199  0.8566  0.8840   1.52   1.0000-X    1.0000-Y    2.0000-Z  
 5    30 -0.0801 -0.3566  0.8840   1.35   0.5000-X   -0.5000+Y    2.0000-Z  
 5    31  0.0801  0.3566  0.1160   3.52  -0.5000+X    0.5000-Y   -1.0000+Z  
 5    32  0.0801  0.3566  1.1160   0.25  -0.5000+X    0.5000-Y    0.0000+Z  
 6    33  0.7565 -0.0570  1.1551   2.83   1.0000-X    0.0000-Y    2.0000-Z  
 6    34  0.2565 -0.4430  1.1551   1.66   0.5000-X   -0.5000+Y    2.0000-Z  
 6    35  0.2565 -0.4430  0.1551   4.93   0.5000-X   -0.5000+Y    1.0000-Z  
 6    36  0.2565  0.5570  0.1551   3.72   0.5000-X    0.5000+Y    1.0000-Z  
 6    37  0.7435  0.4430  0.8449   3.20   0.5000+X    0.5000-Y    0.0000+Z  
 7    38  0.4099 -0.6140  0.6412   4.05   0.0000+X   -1.0000+Y    0.0000+Z  
 7    39  0.5901  0.6141  1.3588   0.82   1.0000-X    1.0000-Y    2.0000-Z  
 7    40  0.5901  0.6141  0.3588   4.08   1.0000-X    1.0000-Y    1.0000-Z  
 7    41  0.5901 -0.3859  1.3588   2.02   1.0000-X    0.0000-Y    2.0000-Z  
 7    42  0.0901 -0.1140  0.3588   3.32   0.5000-X   -0.5000+Y    1.0000-Z  
 7    43 -0.0901  0.1141  0.6412   1.54  -0.5000+X    0.5000-Y    0.0000+Z  
 8    44  0.4595  0.7780  1.1253   0.95   0.0000+X    1.0000+Y    0.0000+Z  
 8    45  0.5405  0.2220  0.8747   2.71   1.0000-X    0.0000-Y    2.0000-Z  
 8    46  0.0405  0.2780  0.8747   1.01   0.5000-X    0.5000+Y    2.0000-Z  
 8    47 -0.0405 -0.2780  0.1253   3.86  -0.5000+X   -0.5000-Y   -1.0000+Z  
 8    48 -0.0405 -0.2780  1.1253   0.59  -0.5000+X   -0.5000-Y    0.0000+Z  


       0.0 MINUTES CPU TIME


 +++++++++++++++++++++++++++++++++++++++
 +  FINISHED AT 11:26 ON  12-FEB-1997  +
 +++++++++++++++++++++++++++++++++++++++