++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 11:34:55 on 05-DEC-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   14.368   18.091   18.340   106.26   109.92   101.91

   35459 Reflections read from file s92.hkl; mean (I/sigma) =    5.80


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

N (total) =           0  17789  17731  17710  17704  26615  23646  23690  35459
N (int>3sigma) =      0   8899   8953   8922   8860  13387  11944  11942  17875
Mean intensity =    0.0   25.6   24.7   25.5   21.4   25.3   25.1   24.5   25.2
Mean int/sigma =    0.0    5.9    5.9    5.9    5.7    5.9    5.9    5.9    5.9

Lattice type: P chosen          Volume:      4055.21

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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:      14.368   18.091   18.340  106.26  109.92  101.91

Niggli form:     a.a =    206.45      b.b =    327.30      c.c =    336.34
                 b.c =    -92.90      a.c =    -89.78      a.b =    -53.63

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.071 [ 18466]
Cell:   14.368  18.091  18.340  106.26  109.92  101.91    Volume:      4055.21
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  17789  17731  17710  17704  26615  23646  23690  35459
N (int>3sigma) =      0   8899   8953   8922   8860  13387  11944  11942  17875
Mean intensity =    0.0   25.6   24.7   25.5   21.4   25.3   25.1   24.5   25.2
Mean int/sigma =    0.0    5.9    5.9    5.9    5.7    5.9    5.9    5.9    5.9


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.979 [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  0.071 18466   0.0 /  5.9   1.72
[B] P1             #  1  chiral   1   700  0.071 18466   0.0 /  5.9   7.72

Option [A] chosen

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Determination of unit-cell contents

Formula: C48 H100 O28 Si8                                  

Formula weight =   1350.00

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.106,
non-H atomic volume =  24.1  and following cell contents and analysis:

 C      96.00    42.70 %              H     200.00     7.47 %
 O      56.00    33.19 %              Si     16.00    16.65 %

F(000) =    1448.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.20


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073  14.3683  18.0913  18.3397 106.259 109.920 101.908
ZERR    2.00   0.0003   0.0004   0.0004   0.001   0.001   0.001
LATT  1
SFAC C H O SI
UNIT 96 200 56 16
TREF
HKLF 4
END 

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