++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 11:01:59 on 07-JAN-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    9.988   10.818   10.954    96.54    91.27    99.44

   12313 Reflections read from file s92.hkl; mean (I/sigma) =    2.54


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

N (total) =           0   6137   6155   6116   6152   9204   8217   8215  12313
N (int>3sigma) =      0   1733   1733   1708   1766   2587   2300   2339   3471
Mean intensity =    0.0   11.2   11.3   11.2   11.0   11.2   11.2   11.0   10.9
Mean int/sigma =    0.0    2.8    2.7    2.7    2.8    2.7    2.7    2.7    2.7

Lattice type: P chosen          Volume:      1158.99

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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:       9.988   10.818   10.954   96.54   91.27   99.44

Niggli form:     a.a =     99.76      b.b =    117.04      c.c =    119.99
                 b.c =    -13.50      a.c =     -2.42      a.b =    -17.72

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.232 [  7449]
Cell:    9.988  10.818  10.954   96.54   91.27   99.44    Volume:      1158.99
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   6137   6155   6116   6152   9204   8217   8215  12313
N (int>3sigma) =      0   1733   1733   1708   1766   2587   2300   2339   3471
Mean intensity =    0.0   11.2   11.3   11.2   11.0   11.2   11.2   11.0   10.9
Mean int/sigma =    0.0    2.8    2.7    2.7    2.8    2.7    2.7    2.7    2.7


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.931 [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  0.232  7449   0.0 /  2.7   3.81
[B] P1             #  1  chiral   1   700  0.232  7449   0.0 /  2.7   7.59

Option [A] chosen

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Determination of unit-cell contents

Formula: C20 H45 Si6 O9                                    

Formula weight =    598.10

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.714,
non-H atomic volume =  16.6  and following cell contents and analysis:

 C      40.00    40.16 %              H      90.00     7.58 %
 O      18.00    24.08 %              Si     12.00    28.18 %

F(000) =     642.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.42


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073   9.9881  10.8183  10.9540  96.541  91.269  99.439
ZERR    2.00   0.0013   0.0014   0.0018   0.008   0.007   0.007
LATT  1
SFAC C H O SI
UNIT 40 90 18 12
TREF
HKLF 4
END 

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