++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 11:58:04 on 15-MAY-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   10.457   11.622   11.787    61.17    70.78    67.86

   16615 Reflections read from file s92.hkl; mean (I/sigma) =    8.50


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

N (total) =           0   8302   8289   8357   8340  12474  11112  11099  16615
N (int>3sigma) =      0   5955   5968   5977   5941   8950   7897   7965  11829
Mean intensity =    0.0   65.6   59.7   64.4   68.0   63.3   65.8   64.8   65.7
Mean int/sigma =    0.0    8.6    8.7    8.7    8.5    8.7    8.5    8.6    8.5

Lattice type: P chosen          Volume:      1143.03

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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:      10.457   11.622   11.787   61.17   70.78   67.86

Niggli form:     a.a =    109.34      b.b =    135.06      c.c =    138.94
                 b.c =     66.05      a.c =     40.58      a.b =     45.79

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.044 [ 11502]
Cell:   10.457  11.622  11.787   61.17   70.78   67.86    Volume:      1143.03
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   8302   8289   8357   8340  12474  11112  11099  16615
N (int>3sigma) =      0   5955   5968   5977   5941   8950   7897   7965  11829
Mean intensity =    0.0   65.6   59.7   64.4   68.0   63.3   65.8   64.8   65.7
Mean int/sigma =    0.0    8.6    8.7    8.7    8.5    8.7    8.5    8.6    8.5


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.894 [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  0.044 11502   0.0 /  8.5   1.72
[B] P1             #  1  chiral   1   700  0.044 11502   0.0 /  8.5   3.82

Option [A] chosen

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Determination of unit-cell contents

Formula: C29H24O3N2Fe                                      

Formula weight =    504.35

Tentative Z (number of formula units/cell) =   2.0  giving rho = 1.465,
non-H atomic volume =  16.3  and following cell contents and analysis:

 C      58.00    69.06 %              H      48.00     4.80 %
 N       4.00     5.56 %              O       6.00     9.52 %
 Fe      2.00    11.07 %

F(000) =     524.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.70


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073  10.4568  11.6216  11.7872  61.172  70.776  67.863
ZERR    2.00   0.0004   0.0005   0.0006   0.002   0.002   0.002
LATT  1
SFAC C H N O FE
UNIT 58 48 4 6 2
TREF
HKLF 4
END 

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