++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 10:13:49 on 10-DEC-9  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   10.661   11.852   13.501    76.85    81.35    72.12

   21965 Reflections read from file s92.hkl; mean (I/sigma) =    8.53


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All

N (total) =           0  11005  10979  10972  10991  16478  14640  14651  21965
N (int>3sigma) =      0   7622   7775   7523   7548  11460  10108  10237  15245
Mean intensity =    0.0   60.7   61.2   54.5   57.1   58.8   56.6   58.3   58.4
Mean int/sigma =    0.0    8.6    8.8    8.5    8.4    8.6    8.5    8.7    8.6

Lattice type: P chosen          Volume:      1575.06

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DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix): 
    1.0000  0.0000  0.0000    0.0000  1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:      10.661   11.852   13.501   76.85   81.35   72.12

Niggli form:     a.a =    113.66      b.b =    140.48      c.c =    182.29
                 b.c =     36.40      a.c =     21.64      a.b =     38.80

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.047 [ 14893]
Cell:   10.661  11.852  13.501   76.85   81.35   72.12    Volume:      1575.06
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000

Option A selected

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SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All

N (total) =           0  11005  10979  10972  10991  16478  14640  14651  21965
N (int>3sigma) =      0   7622   7775   7523   7548  11460  10108  10237  15245
Mean intensity =    0.0   60.7   61.2   54.5   57.1   58.8   56.6   58.3   58.4
Mean int/sigma =    0.0    8.6    8.8    8.5    8.4    8.6    8.5    8.7    8.6


Crystal system A and Lattice type P selected

Mean |E*E-1| = 1.006 [expected .968 centrosym and .736 non-centrosym]

Chiral flag NOT set
Systematic absences not required for triclinic

Option  Space Group  No.  Type  Axes  CSD  R(int) N(eq)  Syst. Abs.   CFOM

[A] P-1            #  2  centro   1  8646  0.047 14893   0.0 /  8.6   1.32
[B] P1             #  1  chiral   1   700  0.047 14893   0.0 /  8.6   8.62

Option [A] chosen

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Determination of unit-cell contents

Formula: C23H30O6N4S                                       

Formula weight =    490.57

Tentative Z (number of formula units/cell) =   3.0  giving rho = 1.552,
non-H atomic volume =  15.4  and following cell contents and analysis:

 C      69.00    56.31 %              H      90.00     6.16 %
 N      12.00    11.42 %              O      18.00    19.57 %
 S       3.00     6.54 %

F(000) =     780.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.21


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073  10.6612  11.8523  13.5014  76.852  81.352  72.116
ZERR    3.00   0.0021   0.0024   0.0027   0.030   0.030   0.030
LATT  1
SFAC C H N O S
UNIT 69 90 12 18 3
TREF
HKLF 4
END 

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