++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 13:37:58 on 08-MAY-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    8.956    9.049   24.078    85.02    88.26    87.54

   13804 Reflections read from file s92.hkl; mean (I/sigma) =   10.59


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

N (total) =           0   6883   6866   6855   6961  10302   9208   9184  13804
N (int>3sigma) =      0   5216   5226   5170   5159   7806   6927   6918  10394
Mean intensity =    0.0  105.1  112.5  106.8  101.1  108.1  106.2  109.3  108.7
Mean int/sigma =    0.0   10.6   10.7   10.6   10.5   10.7   10.6   10.6   10.6

Lattice type: P chosen          Volume:      1941.43

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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:       8.956    9.049   24.078   85.02   88.26   87.54

Niggli form:     a.a =     80.21      b.b =     81.88      c.c =    579.75
                 b.c =     18.93      a.c =      6.54      a.b =      3.48

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.048 [  7273]
Cell:    8.956   9.049  24.078   85.02   88.26   87.54    Volume:      1941.43
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   6883   6866   6855   6961  10302   9208   9184  13804
N (int>3sigma) =      0   5216   5226   5170   5159   7806   6927   6918  10394
Mean intensity =    0.0  105.1  112.5  106.8  101.1  108.1  106.2  109.3  108.7
Mean int/sigma =    0.0   10.6   10.7   10.6   10.5   10.7   10.6   10.6   10.6


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.932 [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  0.048  7273   0.0 / 10.6   1.08
[B] P1             #  1  chiral   1   700  0.048  7273   0.0 / 10.6   4.94

Option [A] chosen

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Determination of unit-cell contents

Formula: C18H28N2O2SSi                                     

Formula weight =    364.57

Tentative Z (number of formula units/cell) =   4.0  giving rho = 1.247,
non-H atomic volume =  20.2  and following cell contents and analysis:

 C      72.00    59.30 %              H     112.00     7.74 %
 N       8.00     7.69 %              O       8.00     8.78 %
 Si      4.00     7.70 %              S       4.00     8.79 %

F(000) =     784.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.24


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073   8.9559   9.0489  24.0779  85.016  88.263  87.538
ZERR    4.00   0.0004   0.0004   0.0013   0.002   0.001   0.002
LATT  1
SFAC C H N O SI S
UNIT 72 112 8 8 4 4
TREF
HKLF 4
END 

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