++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  s92                                      started at 08:30:20 on 23-MAY-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   16.173   17.844   26.700    77.52    77.24    83.12

   61449 Reflections read from file s92.hkl; mean (I/sigma) =    5.05


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

N (total) =           0  30747  30785  30682  30661  46107  40966  40958  61449
N (int>3sigma) =      0  12412  12294  12314  12439  18510  16280  16562  24681
Mean intensity =    0.0   58.9   61.7   62.6   62.9   61.1   60.6   62.0   61.6
Mean int/sigma =    0.0    5.3    5.2    5.2    5.3    5.2    5.2    5.3    5.3

Lattice type: P chosen          Volume:      7316.69

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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:      16.173   17.844   26.700   77.52   77.24   83.12

Niggli form:     a.a =    261.58      b.b =    318.42      c.c =    712.89
                 b.c =    102.96      a.c =     95.40      a.b =     34.55

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SEARCH FOR HIGHER METRIC SYMMETRY

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Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.103 [ 37053]
Cell:   16.173  17.844  26.700   77.52   77.24   83.12    Volume:      7316.69
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  30747  30785  30682  30661  46107  40966  40958  61449
N (int>3sigma) =      0  12412  12294  12314  12439  18510  16280  16562  24681
Mean intensity =    0.0   58.9   61.7   62.6   62.9   61.1   60.6   62.0   61.6
Mean int/sigma =    0.0    5.3    5.2    5.2    5.3    5.2    5.2    5.3    5.3


Crystal system A and Lattice type P selected

Mean |E*E-1| = 1.014 [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  0.103 37053   0.0 /  5.3   2.13
[B] P1             #  1  chiral   1   700  0.103 37053   0.0 /  5.3   9.78

Option [A] chosen

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Determination of unit-cell contents

Formula: C42 H40 N3 P1 O6 Cl2                              

Formula weight =    784.64

Tentative Z (number of formula units/cell) =   7.0  giving rho = 1.247,
non-H atomic volume =  19.4  and following cell contents and analysis:

 C     294.00    64.29 %              H     280.00     5.14 %
 N      21.00     5.36 %              O      42.00    12.23 %
 P       7.00     3.95 %              Cl     14.00     9.04 %

F(000) =    2870.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.24


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File s92.ins set up as follows:

TITL s92 in P-1   
CELL 0.71073  16.1733  17.8443  26.7000  77.520  77.237  83.124
ZERR    7.00   0.0032   0.0036   0.0053   0.030   0.030   0.030
LATT  1
SFAC C H N O P CL
UNIT 294 280 21 42 7 14
TREF
HKLF 4
END 

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