++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 11:15:39 on 20-MAY-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   13.408   15.847   17.023    73.04    74.73    68.05

   19538 Reflections read from file s92.hkl; mean (I/sigma) =    1.23


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

N (total) =           0   9754   9711   9833   9807  14649  13057  13034  19538
N (int>3sigma) =      0   1232   1158   1248   1193   1819   1610   1613   2429
Mean intensity =    0.0    2.5    2.5    2.4    2.3    2.5    2.2    2.5    2.4
Mean int/sigma =    0.0    1.5    1.4    1.5    1.4    1.5    1.4    1.5    1.5

Lattice type: P chosen          Volume:      3160.03

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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:      13.408   15.847   17.023   73.04   74.73   68.05

Niggli form:     a.a =    179.78      b.b =    251.14      c.c =    289.78
                 b.c =     78.68      a.c =     60.10      a.b =     79.44

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.290 [ 10543]
Cell:   13.408  15.847  17.023   73.04   74.73   68.05    Volume:      3160.03
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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Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All

N (total) =           0   9754   9711   9833   9807  14649  13057  13034  19538
N (int>3sigma) =      0   1232   1158   1248   1193   1819   1610   1613   2429
Mean intensity =    0.0    2.5    2.5    2.4    2.3    2.5    2.2    2.5    2.4
Mean int/sigma =    0.0    1.5    1.4    1.5    1.4    1.5    1.4    1.5    1.5


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.819 [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  0.290 10543   0.0 /  1.5   9.11
[B] P1             #  1  chiral   1   700  0.290 10543   0.0 /  1.5   7.70

Option [A] chosen

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Determination of unit-cell contents

Formula: C20 H20 N4 O10 F1                                 

Formula weight =    495.40

Tentative Z (number of formula units/cell) =   5.0  giving rho = 1.302,
non-H atomic volume =  18.1  and following cell contents and analysis:

 C     100.00    48.49 %              H     100.00     4.07 %
 N      20.00    11.31 %              O      50.00    32.30 %
 F       5.00     3.84 %

F(000) =    1285.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.11


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073  13.4082  15.8474  17.0228  73.042  74.733  68.046
ZERR    5.00   0.0008   0.0010   0.0015   0.008   0.004   0.003
LATT  1
SFAC C H N O F
UNIT 100 100 20 50 5
TREF
HKLF 4
END 

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