++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  06skc0037                                started at 11:37:47 on 31-AUG-0  +
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Original cell in Angstroms and degrees:

    5.822    7.464    9.806    79.05    77.62    81.68

    7640 Reflections read from file 06skc0037.hkl; mean (I/sigma) =    4.38


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

N (total) =           0   3830   3810   3794   3819   5717   5099   5083   7640
N (int>3sigma) =      0   2117   2070   2129   2121   3158   2840   2802   4230
Mean intensity =    0.0  227.0  234.5  223.4  239.7  228.3  230.8  209.5  227.1
Mean int/sigma =    0.0    4.5    4.3    4.5    4.4    4.4    4.5    4.4    4.4

Lattice type: P chosen          Volume:       406.22

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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:       5.822    7.464    9.806   79.05   77.62   81.68

Niggli form:     a.a =     33.89      b.b =     55.72      c.c =     96.15
                 b.c =     13.91      a.c =     12.24      a.b =      6.29

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.108 [  5746]
Cell:    5.822   7.464   9.806   79.05   77.62   81.68    Volume:       406.22
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   3830   3810   3794   3819   5717   5099   5083   7640
N (int>3sigma) =      0   2117   2070   2129   2121   3158   2840   2802   4230
Mean intensity =    0.0  227.0  234.5  223.4  239.7  228.3  230.8  209.5  227.1
Mean int/sigma =    0.0    4.5    4.3    4.5    4.4    4.4    4.5    4.4    4.4


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.907 [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  0.108  5746   0.0 /  4.4   2.64
[B] P1             #  1  chiral   1   700  0.108  5746   0.0 /  4.4   5.33

Option [A] chosen

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Determination of unit-cell contents

Formula: C10H16O5N1                                        

Formula weight =    230.24

Tentative Z (number of formula units/cell) =   1.0  giving rho = 0.941,
non-H atomic volume =  25.4  and following cell contents and analysis:

 C      10.00    52.16 %              H      16.00     7.00 %
 N       1.00     6.09 %              O       5.00    34.75 %

F(000) =     123.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.08


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File 06skc0037p-1.ins set up as follows:

TITL 06skc0037p-1 in P-1   
CELL 0.71073   5.8219   7.4643   9.8058  79.046  77.621  81.676
ZERR    1.00   0.0003   0.0006   0.0007   0.003   0.004   0.004
LATT  1
SFAC C H N O
UNIT 10 16 1 5
TEMP 0.04
TREF
HKLF 4
END 

    7640 Reflections written to new reflection file 06skc0037p-1.hkl

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