++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  04src1116                                started at 09:25:16 on 01-DEC-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    9.198   12.711   18.081    88.34    80.74    86.26

   39692 Reflections read from file 04src1116.hkl; mean (I/sigma) =    6.20


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

N (total) =           0  19843  19844  19821  19863  29754  26457  26452  39692
N (int>3sigma) =      0  10419  10368  10295  10318  15541  13735  13874  20682
Mean intensity =    0.0   82.7   81.7   81.0   84.2   81.8   80.6   79.9   81.4
Mean int/sigma =    0.0    6.3    6.2    6.2    6.4    6.3    6.3    6.3    6.3

Lattice type: P chosen          Volume:      2081.65

-------------------------------------------------------------------------------

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:       9.198   12.711   18.081   88.34   80.74   86.26

Niggli form:     a.a =     84.60      b.b =    161.58      c.c =    326.94
                 b.c =      6.65      a.c =     26.77      a.b =      7.62

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.075 [ 30066]
Cell:    9.198  12.711  18.081   88.34   80.74   86.26    Volume:      2081.65
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000

Option A selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


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

N (total) =           0  19843  19844  19821  19863  29754  26457  26452  39692
N (int>3sigma) =      0  10419  10368  10295  10318  15541  13735  13874  20682
Mean intensity =    0.0   82.7   81.7   81.0   84.2   81.8   80.6   79.9   81.4
Mean int/sigma =    0.0    6.3    6.2    6.2    6.4    6.3    6.3    6.3    6.3


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.913 [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  0.075 30066   0.0 /  6.3   1.90
[B] P1             #  1  chiral   1   700  0.075 30066   0.0 /  6.3   4.88

Option [A] chosen

-------------------------------------------------------------------------------

Determination of unit-cell contents

Formula: C72H66N36O32Cl8Mn4                                

Formula weight =   2450.97

Tentative Z (number of formula units/cell) =   1.0  giving rho = 1.955,
non-H atomic volume =  13.7  and following cell contents and analysis:

 C      72.00    35.28 %              H      66.00     2.71 %
 N      36.00    20.58 %              O      32.00    20.89 %
 Cl      8.00    11.57 %              Mn      4.00     8.97 %

F(000) =    1242.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.97


-------------------------------------------------------------------------------

File 04src1116.ins set up as follows:

TITL 04src1116 in P-1   
CELL 0.71073   9.1978  12.7114  18.0814  88.343  80.737  86.262
ZERR    1.00   0.0008   0.0037   0.0045   0.021   0.012   0.014
LATT  1
SFAC C H N O CL MN
UNIT 72 66 36 32 8 4
TEMP 0.04
TREF
HKLF 4
END 

-------------------------------------------------------------------------------