++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  2007src1070                              started at 18:14:32 on 07-AUG-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    8.291    8.956   15.007    95.40    95.11   101.33

   23788 Reflections read from file 2007src1070.hkl; mean (I/sigma) =   18.59


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

N (total) =           0  11893  11903  11810  11892  17803  15809  15883  23788
N (int>3sigma) =      0  11143  11198  11113  11172  16727  14815  14932  22314
Mean intensity =    0.0  607.9  575.8  588.9  584.3  590.9  582.7  577.5  584.0
Mean int/sigma =    0.0   18.5   18.6   18.6   18.6   18.6   18.7   18.5   18.6

Lattice type: P chosen          Volume:      1081.05

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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:       8.291    8.956   15.007   95.40   95.11  101.33

Niggli form:     a.a =     68.74      b.b =     80.20      c.c =    225.22
                 b.c =    -12.65      a.c =    -11.08      a.b =    -14.59

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.021 [ 18817]
Cell:    8.291   8.956  15.007   95.40   95.11  101.33    Volume:      1081.05
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  11893  11903  11810  11892  17803  15809  15883  23788
N (int>3sigma) =      0  11143  11198  11113  11172  16727  14815  14932  22314
Mean intensity =    0.0  607.9  575.8  588.9  584.3  590.9  582.7  577.5  584.0
Mean int/sigma =    0.0   18.5   18.6   18.6   18.6   18.6   18.7   18.5   18.6


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.932 [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  0.021 18817   0.0 / 18.6   0.68
[B] P1             #  1  chiral   1   700  0.021 18817   0.0 / 18.6   4.51

Option [A] chosen

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Determination of unit-cell contents

Formula: C3H6Cl9N7OP6                                      

Formula weight =    661.02

Tentative Z (number of formula units/cell) =   2.0  giving rho = 2.031,
non-H atomic volume =  20.8  and following cell contents and analysis:

 C       6.00     5.45 %              H      12.00     0.91 %
 N      14.00    14.84 %              O       2.00     2.42 %
 P      12.00    28.11 %              Cl     18.00    48.27 %

F(000) =     648.0        Mo-K(alpha) radiation        Mu (mm-1) =   1.62


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File 2007src1070.ins set up as follows:

TITL 2007src1070 in P-1   
CELL 0.71073   8.2907   8.9556  15.0072  95.402  95.110 101.334
ZERR    2.00   0.0001   0.0001   0.0001   0.001   0.001   0.001
LATT  1
SFAC C H N O P CL
UNIT 6 12 14 2 12 18
TEMP 0.1
TREF
HKLF 4
END 

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