++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION    Ver. 5.1/NT   +
+  COPYRIGHT(c) 1997 Bruker Analytical X-ray Systems  All Rights Reserved    +
+  2005src1621                              started at 09:45:17 on 19-JAN-0  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


Original cell in Angstroms and degrees:

   13.734   16.280   42.854    96.23    91.66   107.02

  147428 Reflections read from file 2005src1621.hkl; mean (I/sigma) =    4.03


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

N (total) =           0  73612  73680  73692  73672 110492  98237  98194 147428
N (int>3sigma) =      0  29275  29374  29509  29219  44079  38921  38945  58605
Mean intensity =    0.0  114.8  117.7  117.9  116.5  116.8  114.6  115.5  115.9
Mean int/sigma =    0.0    4.1    4.1    4.2    4.1    4.2    4.1    4.1    4.1

Lattice type: P chosen          Volume:      9089.56

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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:      13.734   16.280   42.854   96.23   91.66  107.02

Niggli form:     a.a =    188.61      b.b =    265.04      c.c =   1836.47
                 b.c =    -75.67      a.c =    -17.04      a.b =    -65.43

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SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option A: FOM = 0.000 deg.   TRICLINIC     P-lattice   R(int) = 0.108 [106367]
Cell:   13.734  16.280  42.854   96.23   91.66  107.02    Volume:      9089.56
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  73612  73680  73692  73672 110492  98237  98194 147428
N (int>3sigma) =      0  29275  29374  29509  29219  44079  38921  38945  58605
Mean intensity =    0.0  114.8  117.7  117.9  116.5  116.8  114.6  115.5  115.9
Mean int/sigma =    0.0    4.1    4.1    4.2    4.1    4.2    4.1    4.1    4.1


Crystal system A and Lattice type P selected

Mean |E*E-1| = 0.994 [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  0.108106367   0.0 /  4.1   2.49
[B] P1             #  1  chiral   1   700  0.108106367   0.0 /  4.1   9.20

Option [A] chosen

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Determination of unit-cell contents

Formula: C60H70N2O4Ti1                                     

Formula weight =    931.08

Tentative Z (number of formula units/cell) =   6.0  giving rho = 1.021,
non-H atomic volume =  22.6  and following cell contents and analysis:

 C     360.00    77.39 %              H     420.00     7.58 %
 N      12.00     3.01 %              O      24.00     6.87 %
 Ti      6.00     5.14 %

F(000) =    2988.0        Mo-K(alpha) radiation        Mu (mm-1) =   0.18


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File 2005src1621.ins set up as follows:

TITL 2005src1621 in P-1   
CELL 0.71073  13.7337  16.2802  42.8540  96.227  91.659 107.015
ZERR    6.00   0.0004   0.0005   0.0014   0.001   0.001   0.001
LATT  1
SFAC C H N O TI
UNIT 360 420 12 24 6
TEMP 0.02
TREF
HKLF 4
END 

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