++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  2005src0633                              started at 09:41:24 on 13-MAY-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    8.545   15.851   16.004    99.75    96.41    91.17

   48359 Reflections read from file 2005src0633.hkl; mean (I/sigma) =    6.23


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

N (total) =           0  24243  24212  24179  24194  36317  32317  32254  48359
N (int>3sigma) =      0  13251  12701  13078  13174  19515  17641  17421  26188
Mean intensity =    0.0   76.4   74.3   76.0   76.5   75.5   75.6   73.7   75.2
Mean int/sigma =    0.0    6.4    6.2    6.3    6.3    6.3    6.4    6.3    6.3

Lattice type: P chosen          Volume:      2121.38

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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:       8.545   15.851   16.004   99.75   96.41   91.17

Niggli form:     a.a =     73.02      b.b =    251.26      c.c =    256.13
                 b.c =    -42.96      a.c =    -15.28      a.b =     -2.76

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.065 [ 38568]
Cell:    8.545  15.851  16.004   99.75   96.41   91.17    Volume:      2121.38
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  24243  24212  24179  24194  36317  32317  32254  48359
N (int>3sigma) =      0  13251  12701  13078  13174  19515  17641  17421  26188
Mean intensity =    0.0   76.4   74.3   76.0   76.5   75.5   75.6   73.7   75.2
Mean int/sigma =    0.0    6.4    6.2    6.3    6.3    6.3    6.4    6.3    6.3


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.958 [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  0.065 38568   0.0 /  6.3   1.60
[B] P1             #  1  chiral   1   700  0.065 38568   0.0 /  6.3   6.64

Option [A] chosen

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Determination of unit-cell contents

Formula: C30H29B2F15LiO4P                                  

Formula weight =    798.06

Tentative Z (number of formula units/cell) =   3.0  giving rho = 1.874,
non-H atomic volume =  13.3  and following cell contents and analysis:

 C      90.00    45.15 %              H      87.00     3.66 %
 Li      3.00     0.87 %              B       6.00     2.71 %
 O      12.00     8.02 %              F      45.00    35.71 %
 P       3.00     3.88 %

F(000) =    1212.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.24


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File 2005src0633.ins set up as follows:

TITL 2005src0633 in P-1   
CELL 0.71073   8.5452  15.8511  16.0041  99.750  96.414  91.167
ZERR    3.00   0.0020   0.0049   0.0031   0.017   0.020   0.017
LATT  1
SFAC C H LI B O F P
UNIT 90 87 3 6 12 45 3
TEMP 0.04
TREF
HKLF 4
END 

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