++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  S92                                      started at 09:26:01 on 29-MAY-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

    9.359   16.076   17.627    86.86    89.62    84.45

    5888 Reflections read from file s92.hkl; mean (I/sigma) =   10.31


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

N (total) =           0   3005   2935   2968   2911   4454   3922   3920   5888
N (int>3sigma) =      0   1614   1782   1774   1725   2585   2380   2385   3569
Mean intensity =    0.0   72.1   90.3   91.6   92.4   84.6   92.0   93.8   93.8
Mean int/sigma =    0.0    8.6   10.3   10.2   10.3    9.7   10.3   10.4   10.4

Lattice type: P chosen          Volume:      2635.66

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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:       9.359   16.076   17.627   86.86   89.62   84.45

Niggli form:     a.a =     87.59      b.b =    258.43      c.c =    310.73
                 b.c =     15.54      a.c =      1.10      a.b =     14.56

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.063 [  2722]
Cell:    9.359  16.076  17.627   86.86   89.62   84.45    Volume:      2635.66
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   3005   2935   2968   2911   4454   3922   3920   5888
N (int>3sigma) =      0   1614   1782   1774   1725   2585   2380   2385   3569
Mean intensity =    0.0   72.1   90.3   91.6   92.4   84.6   92.0   93.8   93.8
Mean int/sigma =    0.0    8.6   10.3   10.2   10.3    9.7   10.3   10.4   10.4


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.943 [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  0.063  2722   0.0 / 10.4   1.03
[B] P1             #  1  chiral   1   700  0.063  2722   0.0 / 10.4   5.39

Option [A] chosen

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Determination of unit-cell contents

Formula: C35 H29 Fe1 N3 O2                                 

Formula weight =    579.46

Tentative Z (number of formula units/cell) =   4.0  giving rho = 1.460,
non-H atomic volume =  16.1  and following cell contents and analysis:

 C     140.00    72.54 %              H     116.00     5.04 %
 N      12.00     7.25 %              O       8.00     5.52 %
 Fe      4.00     9.64 %

F(000) =    1208.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.61


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File s92.ins set up as follows:

TITL S92 in P-1   
CELL 0.71073   9.3589  16.0758  17.6274  86.856  89.616  84.448
ZERR    4.00   0.0007   0.0020   0.0033   0.012   0.012   0.009
LATT  1
SFAC C H N O FE
UNIT 140 116 12 8 4
TREF
HKLF 4
END 

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