++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 11:34:11 on 30-JUL-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    7.970   12.128   14.120    79.14    83.06    77.29

   19908 Reflections read from file s92.hkl; mean (I/sigma) =   11.09


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

N (total) =           0   9947   9965   9914   9992  14913  13250  13286  19908
N (int>3sigma) =      0   7565   7621   7622   7642  11404  10231  10246  15285
Mean intensity =    0.0  161.0  161.1  158.3  161.8  160.1  156.6  159.6  158.0
Mean int/sigma =    0.0   11.1   11.1   11.1   11.1   11.1   11.2   11.2   11.1

Lattice type: P chosen          Volume:      1303.17

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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:       7.970   12.128   14.120   79.14   83.06   77.29

Niggli form:     a.a =     63.53      b.b =    147.09      c.c =    199.39
                 b.c =     32.27      a.c =     13.60      a.b =     21.26

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.050 [ 14013]
Cell:    7.970  12.128  14.120   79.14   83.06   77.29    Volume:      1303.17
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   9947   9965   9914   9992  14913  13250  13286  19908
N (int>3sigma) =      0   7565   7621   7622   7642  11404  10231  10246  15285
Mean intensity =    0.0  161.0  161.1  158.3  161.8  160.1  156.6  159.6  158.0
Mean int/sigma =    0.0   11.1   11.1   11.1   11.1   11.1   11.2   11.2   11.1


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.974 [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  0.050 14013   0.0 / 11.1   0.91
[B] P1             #  1  chiral   1   700  0.050 14013   0.0 / 11.1   6.72

Option [A] chosen

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Determination of unit-cell contents

Formula: C27H36N2O6Si                                      

Formula weight =    512.67

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.307,
non-H atomic volume =  18.1  and following cell contents and analysis:

 C      54.00    63.25 %              H      72.00     7.08 %
 N       4.00     5.47 %              O      12.00    18.73 %
 Si      2.00     5.48 %

F(000) =     548.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.13


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073   7.9703  12.1281  14.1205  79.138  83.059  77.293
ZERR    2.00   0.0016   0.0024   0.0028   0.030   0.030   0.030
LATT  1
SFAC C H N O SI
UNIT 54 72 4 12 2
TREF
HKLF 4
END 

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