++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  2007src0217                              started at 17:20:12 on 14-FEB-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    8.799    9.011    9.387    73.96    78.10    63.85

   11719 Reflections read from file 2007src0217.hkl; mean (I/sigma) =   11.07


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

N (total) =           0   5863   5879   5858   5846   8800   7856   7822  11719
N (int>3sigma) =      0   4834   4921   4919   4817   7337   6461   6502   9708
Mean intensity =    0.0  257.4  219.9  261.4  265.7  246.2  248.8  257.1  250.8
Mean int/sigma =    0.0   11.2   11.1   11.2   11.2   11.2   11.1   11.2   11.1

Lattice type: P chosen          Volume:       638.99

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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:       8.799    9.011    9.387   73.96   78.10   63.85

Niggli form:     a.a =     77.43      b.b =     81.19      c.c =     88.12
                 b.c =     23.38      a.c =     17.03      a.b =     34.95

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.035 [  8778]
Cell:    8.799   9.011   9.387   73.96   78.10   63.85    Volume:       638.99
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   5863   5879   5858   5846   8800   7856   7822  11719
N (int>3sigma) =      0   4834   4921   4919   4817   7337   6461   6502   9708
Mean intensity =    0.0  257.4  219.9  261.4  265.7  246.2  248.8  257.1  250.8
Mean int/sigma =    0.0   11.2   11.1   11.2   11.2   11.2   11.1   11.2   11.1


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.992 [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  0.035  8778   0.0 / 11.1   0.97
[B] P1             #  1  chiral   1   700  0.035  8778   0.0 / 11.1   7.59

Option [A] chosen

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Determination of unit-cell contents

Formula: C7H20N1O11B5                                      

Formula weight =    348.29

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.810,
non-H atomic volume =  13.3  and following cell contents and analysis:

 C      14.00    24.14 %              H      40.00     5.79 %
 B      10.00    15.52 %              N       2.00     4.02 %
 O      22.00    50.53 %

F(000) =     364.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.16


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File 2007src0217.ins set up as follows:

TITL 2007src0217 in P-1   
CELL 0.71073   8.7992   9.0108   9.3873  73.957  78.099  63.845
ZERR    2.00   0.0003   0.0002   0.0003   0.002   0.002   0.002
LATT  1
SFAC C H B N O
UNIT 14 40 10 2 22
TEMP 0.04
TREF
HKLF 4
END 

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