++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 15:35:33 on 06-FEB-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   10.023   10.875   15.397    79.21    77.13    69.25

   23097 Reflections read from file s92.hkl; mean (I/sigma) =    7.91


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

N (total) =           0  11524  11580  11528  11558  17316  15398  15393  23097
N (int>3sigma) =      0   6717   6686   6801   6887  10102   9077   9029  13550
Mean intensity =    0.0   40.4   43.8   46.7   47.9   43.6   49.8   47.4   49.1
Mean int/sigma =    0.0    7.8    7.7    8.0    8.1    7.8    8.1    7.9    8.0

Lattice type: P chosen          Volume:      1519.28

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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:      10.023   10.875   15.397   79.21   77.13   69.25

Niggli form:     a.a =    100.46      b.b =    118.28      c.c =    237.07
                 b.c =     31.35      a.c =     34.37      a.b =     38.61

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.114 [ 16289]
Cell:   10.023  10.875  15.397   79.21   77.13   69.25    Volume:      1519.28
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  11524  11580  11528  11558  17316  15398  15393  23097
N (int>3sigma) =      0   6717   6686   6801   6887  10102   9077   9029  13550
Mean intensity =    0.0   40.4   43.8   46.7   47.9   43.6   49.8   47.4   49.1
Mean int/sigma =    0.0    7.8    7.7    8.0    8.1    7.8    8.1    7.9    8.0


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.972 [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  0.114 16289   0.0 /  8.0   1.27
[B] P1             #  1  chiral   1   700  0.114 16289   0.0 /  8.0   6.96

Option [A] chosen

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Determination of unit-cell contents

Formula: C16H34Cl4N10O4P6                                  

Formula weight =    758.15

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.657,
non-H atomic volume =  19.0  and following cell contents and analysis:

 C      32.00    25.35 %              H      68.00     4.52 %
 N      20.00    18.48 %              O       8.00     8.44 %
 P      12.00    24.51 %              Cl      8.00    18.70 %

F(000) =     780.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.75


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073  10.0230  10.8755  15.3970  79.211  77.133  69.254
ZERR    2.00   0.0004   0.0005   0.0007   0.002   0.002   0.002
LATT  1
SFAC C H N O P CL
UNIT 32 68 20 8 12 8
TREF
HKLF 4
END 

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