++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  2005src1222                              started at 13:21:15 on 26-SEP-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    7.636    9.190   12.329   102.33   105.06   108.49

   14429 Reflections read from file 2005src1222.hkl; mean (I/sigma) =    7.54


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

N (total) =           0   7253   7208   7189   7230  10825   9619   9632  14429
N (int>3sigma) =      0   5170   5107   5103   5192   7690   6873   6849  10261
Mean intensity =    0.0  218.3  208.6  201.1  213.0  209.3  201.8  210.5  206.1
Mean int/sigma =    0.0    7.6    7.5    7.5    7.7    7.6    7.6    7.6    7.6

Lattice type: P chosen          Volume:       749.71

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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:       7.636    9.190   12.329  102.33  105.06  108.49

Niggli form:     a.a =     58.30      b.b =     84.45      c.c =    151.99
                 b.c =    -24.20      a.c =    -24.46      a.b =    -22.26

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.057 [ 11013]
Cell:    7.636   9.190  12.329  102.33  105.06  108.49    Volume:       749.71
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   7253   7208   7189   7230  10825   9619   9632  14429
N (int>3sigma) =      0   5170   5107   5103   5192   7690   6873   6849  10261
Mean intensity =    0.0  218.3  208.6  201.1  213.0  209.3  201.8  210.5  206.1
Mean int/sigma =    0.0    7.6    7.5    7.5    7.7    7.6    7.6    7.6    7.6


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.935 [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  0.057 11013   0.0 /  7.6   1.44
[B] P1             #  1  chiral   1   700  0.057 11013   0.0 /  7.6   5.41

Option [A] chosen

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Determination of unit-cell contents

Formula: C28H38N4O8S2                                      

Formula weight =    622.74

Tentative Z (number of formula units/cell) =   1.0  giving rho = 1.379,
non-H atomic volume =  17.9  and following cell contents and analysis:

 C      28.00    54.00 %              H      38.00     6.15 %
 N       4.00     9.00 %              O       8.00    20.55 %
 S       2.00    10.30 %

F(000) =     330.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.23


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File 2005src1222.ins set up as follows:

TITL 2005src1222 in P-1   
CELL 0.71073   7.6356   9.1896  12.3286 102.333 105.058 108.494
ZERR    1.00   0.0003   0.0004   0.0005   0.002   0.003   0.002
LATT  1
SFAC C H N O S
UNIT 28 38 4 8 2
TEMP 0.04
TREF
HKLF 4
END 

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