++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  06skc0002                                started at 16:49:47 on 28-JAN-0  +
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Original cell in Angstroms and degrees:

    8.715   11.483   16.969    81.72    81.81    77.99

   34105 Reflections read from file 06skc0002.hkl; mean (I/sigma) =    5.20


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

N (total) =           0  17055  17042  17047  17069  25572  22728  22772  34105
N (int>3sigma) =      0   9015   9056   9227   9318  13649  12075  11992  18152
Mean intensity =    0.0   87.6   79.4   83.2   83.9   83.4   83.0   85.2   83.7
Mean int/sigma =    0.0    5.4    5.3    5.3    5.4    5.3    5.3    5.3    5.3

Lattice type: P chosen          Volume:      1632.45

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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:       8.715   11.483   16.969   81.72   81.81   77.99

Niggli form:     a.a =     75.95      b.b =    131.85      c.c =    287.95
                 b.c =     28.06      a.c =     21.06      a.b =     20.83

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.067 [ 26601]
Cell:    8.715  11.483  16.969   81.72   81.81   77.99    Volume:      1632.45
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  17055  17042  17047  17069  25572  22728  22772  34105
N (int>3sigma) =      0   9015   9056   9227   9318  13649  12075  11992  18152
Mean intensity =    0.0   87.6   79.4   83.2   83.9   83.4   83.0   85.2   83.7
Mean int/sigma =    0.0    5.4    5.3    5.3    5.4    5.3    5.3    5.3    5.3


Crystal system A and Lattice type P selected

Mean |E*E-1| = 1.164 [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  0.067 26601   0.0 /  5.3   5.73
[B] P1             #  1  chiral   1   700  0.067 26601   0.0 /  5.3  20.32

Option [A] chosen

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Determination of unit-cell contents

Formula: C11H18O4N2                                        

Formula weight =    242.27

Tentative Z (number of formula units/cell) =   4.0  giving rho = 0.986,
non-H atomic volume =  24.0  and following cell contents and analysis:

 C      44.00    54.53 %              H      72.00     7.49 %
 N       8.00    11.57 %              O      16.00    26.42 %

F(000) =     520.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.08


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File 06skc0002p-1.ins set up as follows:

TITL 06skc0002p-1 in P-1   
CELL 0.71073   8.7148  11.4826  16.9691  81.721  81.814  77.987
ZERR    4.00   0.0003   0.0003   0.0005   0.002   0.002   0.002
LATT  1
SFAC C H N O
UNIT 44 72 8 16
TEMP 0.08
TREF
HKLF 4
END 

   34105 Reflections written to new reflection file 06skc0002p-1.hkl

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