                                                                                            "Herbstein,"  PLATON-GENERAL   Page    1
====================================================================================================================================
PLATON(V- 41108)-Run for: Herbstein, Kaftory, Acta Cryst. B32, 387-396 (1976)                             TIME: Nov  4 13:19:05 2008
====================================================================================================================================
                                                                                                              (C) 1980-2008 A.L.Spek
                                                       ============
====================================================== Crystal Data ================================================================
                                                       ============
                        Input Cell  (Lattice Type: P)   -   Temp =   0K             Reduced Cell     (Acta Cryst.(1976),A32,297-298)
---------------------------------------------------------------------------------   ------------------------------------------------
a =      7.180(3)  Angstrom                alpha =            90 Degree             a  =    7.180     alpha  =   90.00  V  =  1778.9
b =     12.901(6)                           beta =      90.52(9)                    b  =   12.901     beta   =   90.52              
c =     19.205(9)                          gamma =            90                    c  =   19.205     gamma  =   90.00              

V =    1778.9(14) Cubic-Angstrom          d(100) =      7.1797   Angstrom                        Niggli Values                      
                                          d(010) =     12.9010                              51.552   166.436   368.832
Lambda(MoKa) =   0.71073 Angstrom         d(001) =     19.2042                               0.000    -1.252     0.000

                                                ==========================
=============================================== Orthogonalization Matrices =========================================================
                                                ==========================

(See e.g. J.D.Dunitz, Xray Analysis and Structure Determination of Organic Molecules, Cornell Univ. Press, 1979, P236)

(XO)   (   7.18000         0  -0.17430 ) (X)   ,   (X)   (   0.13928         0   0.00126 ) (XO)      Orthogonal Axes AO, BO and CO  
(YO) = (         0  12.90100         0 )*(Y)   ,   (Y) = (         0   0.07751         0 )*(YO)             are defined as:         
(ZO)   (         0         0  19.20421 ) (Z)   ,   (Z)   (         0         0   0.05207 ) (ZO)     AO // A, CO // C*, BO // CO X AO

                                                  ====================
================================================= Space Group Symmetry =============================================================
                                                  ====================

(See e.g. G. Burns & A.M. Glazer, Space Groups for Solid State Scientists, Academic Press, 1990 or Int. Tables A)

Space Group P21/c                  No:  14, Laue:  2/m [Hall: -P 2ybc          ]

Lattice Type mP,  Centric,   Monoclinic, Order   4( 2) [Schoenflies: C2h^5     ]

  Nr            ***** Symmetry Operation(s) *****

   1               X ,              Y ,              Z               
   2             - X ,        1/2 + Y ,        1/2 - Z               
   3             - X ,            - Y ,            - Z               
   4               X ,        1/2 - Y ,        1/2 + Z               
                                                                                            "Herbstein,"  PLATON-GEOMETRY  Page    2
====================================================================================================================================
(1:19-Rule Rounded) Coordinates of Unique Residue(s) Identified.  Standard Deviations in the Last Digit are in Parentheses.
------------------------------------------------------------------------------------------------------------------------------------
          Site    = Site Symmetry; SSN = Site Symmetry Number; SSOF = SHELX Site Occupation Factor (= S.O.F / SSN).
*******   Move    = Transformation on Input Data: N.IJK (N = SymOp, IJK = Translation) i.e. 1.555 = nomove
SYMBOLS:  Type    = D/A = Potential Donor or Acceptor atom, D-H = H on Donor atom, MET = Metal.
*******   El Type = AK = Alkali Metal, AE = Alkaline Earth, HL = Halogen, AN = Actinide, LN = Lanthanide, TR = Transition Element.
          ARU     = Asymmetric Residue Unit encoded as sklm.nn, with s = symmetry op, klm = translation, nn = residue #.
          RESIDUE = collection of ARU's constituting an isolated unit (= molecule, ion).
          FLAGS   : d = determined, c = calculated, R = riding G = group
------------------------------------------------------------------------------------------------------------------------------------
Atom Types  :      C
Cov.Rad(Ang):   0.68
Atom Volume :  13.87
Atom Number :      6
Atom Weight : 12.010
Scat.Fact.f0:  5.999
Scat.Fact.f':  0.003
Scat.Fact.f":  0.002
Mu/Rho(MoKa):   0.58
Elem. Type  :     --
------------------------------------------------------------------------------------------------------------------------------------
Sources - Cov. Radii : Manual Cambridge Crystallographic Data Base
        - Atom Volume: D.W.M. Hofmann (2002). Acta Cryst. B58, 489-493
        - Atomic Wt. : SHELXL97                                                                                               NOMOVE 
        - Scat. Fact.: SHELXL97 (International Tables)
        - mu/rho     : International Tables C, table 4.2.4.2, p193-199
------------------------------------------------------------------------------------------------------------------------------------
Flags Label         Fractional Coordinates (x,y,z)          Orthogonal Coordinates (XO,YO,ZO)   Site SSN*SSOF =    S.O.F   Move Type
------------------------------------------------------------------------------------------------------------------------------------
-     C(1)         0.7134(5)      0.2155(3)      0.1635(2)    5.094(4)    2.780(4)    3.140(4)        1     1          1    -     - 
-     C(2)         0.6528(5)      0.2877(3)      0.2093(2)    4.651(4)    3.712(4)    4.019(4)        1     1          1    -     - 
-     C(3)         0.5971(4)      0.2590(2)    0.27730(10)    4.239(3)    3.341(3)  5.3253(19)        1     1          1    -     - 
-     C(4)         0.5384(4)      0.3314(2)      0.3268(2)    3.809(3)    4.275(3)    6.276(4)        1     1          1    -     - 
-     C(5)         0.4847(4)      0.3026(2)      0.3933(2)    3.412(3)    3.904(3)    7.553(4)        1     1          1    -     - 
-     C(6)         0.4225(4)      0.3755(3)      0.4443(2)    2.956(3)    4.844(4)    8.532(4)        1     1          1    -     - 
-     C(7)         0.3672(5)      0.3436(3)      0.5080(2)    2.548(4)    4.433(4)    9.756(4)        1     1          1    -     - 
-     C(8)         0.3730(5)      0.2379(3)      0.5265(2)    2.586(4)    3.069(4)   10.111(4)        1     1          1    -     - 
-     C(9)         0.4328(5)      0.1660(3)      0.4806(2)    3.024(4)    2.142(4)    9.230(4)        1     1          1    -     - 
-     C(10)        0.4898(4)      0.1949(2)    0.41210(10)    3.445(3)    2.514(3)  7.9141(19)        1     1          1    -     - 
-     C(11)        0.5491(4)      0.1225(2)      0.3636(2)    3.879(3)    1.580(3)    6.983(4)        1     1          1    -     - 
-     C(12)        0.6031(4)      0.1514(2)      0.2968(2)    4.279(3)    1.953(3)    5.700(4)        1     1          1    -     - 
-     C(13)        0.6697(5)      0.0784(3)      0.2469(2)    4.765(4)    1.011(4)    4.742(4)        1     1          1    -     - 
-     C(14)        0.7228(5)      0.1098(3)      0.1827(2)    5.158(4)    1.417(4)    3.509(4)        1     1          1    -     - 
                                                                                            "Herbstein,"  PLATON-GEOMETRY  Page    3
====================================================================================================================================

   Ordered Structure                                  Unit Cell Contents (Based on Contents of Atom List, that may be Incomplete)
====================================================================================================================================
Resd Site  X(cen) Y(cen) Z(cen)  Mol.Wt S.O.F   Z      C
====================================================================================================================================
  1     1  0.544  0.227  0.345   168.14     1   4     14                                                                          
                              ------------------------------------------------------------------------------------------------------
        Unit Cell Weight =       672.56               56

 Calculated Analysis (%) =                         100.0

          Moiety_Formula = C14

             Sum_Formula = C14

          Formula_Weight =      168.14 [Note: Based on SHELXL97 Atomic Weights]

               Formula_Z =           4

            SpaceGroup_Z =           4  ===>  Z' =  4 /  4 =   1.000

      Calculated Density =   0.6278(5) g cm-3 [= Mg m-3]                              ** WARNING **                               
                                                                           Please Check the Derived Crystal Data.
                  F(000) =       336.0 [     336.14]                       They may be Incorrect for Disordered,
                                                                           Incomplete or Polymeric Structures.
                mu(MoKa) =        0.36 cm-1 =   0.036 mm-1


        Predicted Volume =       776.7[  776.7] Ang**3, 298[298]K - (D.W.M. Hofmann (2002). Acta Cryst. B58, 489-493)

Note on F000: The first number is a pure electron count, the second number between [] is calculated from f,f' & f"
                                                                                            "Herbstein,"  PLATON-MOLSYM    Page    4
====================================================================================================================================
MOLSYM: Search for (additional) Molecular (Point Group) Symmetry - Hydrogen Atoms Excluded ! - Ordered Residues Only !
====================================================================================================================================

For Details on the Molecular Symmetry Determination see: T. Pilati & A. Forni, J.Appl.Cryst. (1998), 31, 503-504 & (2000), 33, 417.

For CSM (i.e. Continuous Symmetry Measure), see: H. Zabrodsky et al. (1993) JACS, 115, 8278-8289

--------------------------------------------------------------------------------
Resd #         Inertial  Moments    Degree Symbol    CSM           RMS    Tol   
--------------------------------------------------------------------------------
    1     1191.     1002.      189.    1   D2h      0.0177        0.0133 0.10   

 Symmetry element     CSM and Max.Diff.  Symmetry element     CSM and Max.Diff. 
--------------------------------------------------------------------------------
  1 [E  ] x,y,z           0.0000 0.0000   2 [C2 ] -x,-y,z         0.0088 0.0161 
  3 [C2 ] -x,y,-z         0.0037 0.0094   4 [C2 ] x,-y,-z         0.0096 0.0145 
  5 [Ci ] -x,-y,-z        0.0087 0.0174   6 [Cs ] x,y,-z          0.0144 0.0196 
  7 [Cs ] x,-y,z          0.0096 0.0161   8 [Cs ] -x,y,z          0.0159 0.0204 
                                                                                            "Herbstein,"  PLATON-NONSYM    Page    5
====================================================================================================================================
NONSYM Search for Additional (Non)Crystallographic Symmetry between Residues (Experimental)
====================================================================================================================================

- Residue numbers with opposite signs indicate potential enantiomeric pairs
- Hydrogen atoms omitted from the analysis
- Residues with more than 6 atoms are analysed only


RES# Coords Center of Gravity        Main axes (hor)   EigenV   Asym Angle a,b,c
--------------------------------------------------------------------------------
  1  0.5440   0.2269   0.3451    0.936  0.116  0.331    1191    4.16  21  83  71
     3.8460   2.9269   6.6278   -0.031  0.967 -0.254    1001    2.60  92  15 105
       Res.Mol.Wt. =   168.14   -0.350  0.228  0.909     189    4.30 110  77  24

                                                                                            "Herbstein,"  PLATON-ADP-Anal  Page    6
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(An)isotropic, Equivalent and Main Axes Displacement Parameters - Unusual Values Marked with a # - [Optional Coordinate Split-up]
------------------------------------------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------------------------------------------
Atom  Label   U11 or Uiso      U22          U33          U23          U13          U12        Ueq(sUeq)     U1     U2     U3  U3/U1
------------------------------------------------------------------------------------------------------------------------------------
   1  C1         0.052(2)     0.090(3)   0.0407(17)  -0.0031(19)   0.0022(14)  -0.0109(18)   0.0609(13) 0.0404 0.0492 0.0931   2.31 
               [   0.7071       0.2228       0.1633]  [   0.7197       0.2082       0.1637]
   2  C2       0.0474(18)   0.0597(17)   0.0467(19)   0.0036(13)   0.0001(14)  -0.0060(16)   0.0513(10) 0.0443 0.0466 0.0629   1.42 
               [   0.6496       0.2902       0.2096]  [   0.6560       0.2852       0.2090]
   3  C3       0.0326(16)   0.0471(17)   0.0397(15)   0.0007(13)  -0.0010(10)  -0.0042(12)    0.0398(9) 0.0313 0.0397 0.0484   1.54 
               [   0.5945       0.2620       0.2775]  [   0.5997       0.2560       0.2771]
   4  C4       0.0377(16)   0.0381(17)   0.0463(17)   0.0007(13)  -0.0029(14)   0.0007(12)   0.0407(10) 0.0362 0.0385 0.0475   1.31 
               [   0.5359       0.3315       0.3279]  [   0.5409       0.3313       0.3257]
   5  C5       0.0301(16)   0.0440(17)   0.0441(15)  -0.0036(13)  -0.0037(10)  -0.0006(12)    0.0394(9) 0.0289 0.0413 0.0480   1.66 
               [   0.4827       0.2997       0.3948]  [   0.4867       0.3055       0.3918]
   6  C6       0.0438(18)   0.0506(17)   0.0580(19)  -0.0106(13)   0.0000(14)   0.0012(14)   0.0508(10) 0.0426 0.0442 0.0656   1.54 
               [   0.4218       0.3727       0.4461]  [   0.4232       0.3783       0.4425]
   7  C7       0.0490(18)     0.080(3)     0.053(2)  -0.0229(19)   0.0047(17)  -0.0017(18)   0.0606(13) 0.0390 0.0495 0.0933   2.39 
               [   0.3648       0.3514       0.5060]  [   0.3696       0.3358       0.5100]
   8  C8         0.060(2)     0.085(3)   0.0417(17)  -0.0058(19)   0.0046(14)  -0.0071(18)   0.0622(13) 0.0404 0.0585 0.0878   2.18 
               [   0.3670       0.2445       0.5261]  [   0.3790       0.2313       0.5269]
   9  C9       0.0508(18)   0.0641(17)   0.0460(17)   0.0073(19)   0.0012(14)  -0.0065(16)   0.0536(10) 0.0422 0.0500 0.0687   1.63 
               [   0.4287       0.1697       0.4811]  [   0.4369       0.1623       0.4801]
  10  C10      0.0342(16)   0.0491(17)   0.0402(15)   0.0016(13)  -0.0041(14)  -0.0024(12)    0.0412(9) 0.0318 0.0417 0.0501   1.58 
               [   0.4875       0.1981       0.4125]  [   0.4921       0.1917       0.4117]
  11  C11      0.0391(16)   0.0378(17)   0.0472(17)   0.0017(13)  -0.0027(14)  -0.0013(12)   0.0414(10) 0.0370 0.0385 0.0487   1.32 
               [   0.5465       0.1230       0.3647]  [   0.5517       0.1220       0.3625]
  12  C12      0.0321(13)   0.0430(17)   0.0435(15)  -0.0048(13)  -0.0018(10)  -0.0032(12)    0.0396(9) 0.0303 0.0402 0.0481   1.58 
               [   0.6038       0.1485       0.2981]  [   0.6024       0.1543       0.2955]
  13  C13      0.0457(18)   0.0503(17)   0.0566(19)  -0.0127(13)  -0.0032(14)  -0.0014(14)   0.0509(10) 0.0388 0.0471 0.0668   1.72 
               [   0.6680       0.0749       0.2490]  [   0.6714       0.0819       0.2448]
  14  C14        0.051(2)     0.076(3)     0.056(2)  -0.0258(19)   0.0027(17)  -0.0023(18)   0.0610(14) 0.0383 0.0508 0.0939   2.45 
               [   0.7205       0.1175       0.1803]  [   0.7251       0.1021       0.1851]

U(i,j)-Average     0.0433       0.0582       0.0471      -0.0053      -0.0003      -0.0033       0.0495 0.0418 0.0461 0.0607   1.45

                                                                                            "Herbstein,"  PLATON-ADP-Anal  Page    7
====================================================================================================================================

                                                 =====================
                                      The Displacement Factor has the Form of Exp(-T)

                                                      where

                             T = 8*(pi**2)*Uiso*sin(theta/lambda)**2, for Isotropic Atoms,

  T = 2*(pi**2)*(U11*(h*as)**2+U22*(k*bs)**2+U33*(l*cs)**2+2*U23*k*l*bs*cs+2*U13*h*l*as*cs+2*U12*h*k*as*bs),for Anisotr. Atoms

                                      Ueq = 1/3 Sum(i,j) (Uij*as(i)*as(j)*a(i).a(j))

                                   U1, U2, U3 are the three Main Axes Components of Uij

Reference U(eq): R.X. Fischer & E. Tillmanns, Acta Cryst. (1988). C44, 775-776

Ueq [or U(iso)] Averages per Element
------------------------------------------------------------------------------------------------------------------------------------
          Non-H    C
------------------------------------------------------------------------------------------------------------------------------------
Average  0.0495 0.0495
Minimum  0.0394 0.0394
Maximum  0.0622 0.0622
Ratio    1.5787 1.5787
Number       14     14
                                                                                            "Herbstein,"  PLATON-ADP-Anal  Page    8
====================================================================================================================================
V.Schomaker and K.N.Trueblood Rigid Body Motion Analysis, TLS - Model   (Acta Cryst. (1968), B24, 63-76)  -  see also Dunitz, p244
====================================================================================================================================
Observed Vibration Tensor in Inertial System I(1) = L, I(2) = M, I(3) = N (Difference U(calc) - U(obs) in Parentheses)
====================================================================================================================================
Label     U(L,L)            U(L,M)            U(L,N)            U(M,M)            U(M,N)            U(N,N)         Ueq(obs) Ueq(cal)
------------------------------------------------------------------------------------------------------------------------------------
C(1)     0.04392[-.00041] -0.01229[0.00429] -0.00347[0.00164]  0.08898[-.00211]  0.00593[0.00030]  0.04977[0.00159]  0.0609   0.0606
C(2)     0.05012[-.00148] -0.00788[-.00356] -0.00051[-.00082]  0.05743[0.00339]  0.00287[-.00045]  0.04626[0.00040]  0.0513   0.0520
C(3)     0.04104[0.00254] -0.00350[0.00129]  0.00091[-.00166]  0.04649[-.00254]  0.00222[-.00123]  0.03189[-.00112]  0.0398   0.0394
C(4)     0.04712[0.00146]  0.00176[-.00089]  0.00038[0.00019]  0.03819[0.00025] -0.00097[0.00101]  0.03685[-.00212]  0.0407   0.0406
C(5)     0.04360[-.00003]  0.00318[0.00072]  0.00079[-.00041]  0.04573[-.00187]  0.00015[0.00051]  0.02894[0.00182]  0.0394   0.0394
C(6)     0.05162[-.00304]  0.01096[0.00221]  0.00236[-.00006]  0.05619[0.00477]  0.00221[0.00038]  0.04459[-.00006]  0.0508   0.0514
C(7)     0.04198[0.00150]  0.01212[-.00247]  0.00075[0.00076]  0.08963[-.00269]  0.00588[-.00085]  0.05032[0.00120]  0.0606   0.0606
C(8)     0.04221[0.00173] -0.00765[-.00146] -0.00398[0.00255]  0.08551[0.00140]  0.00473[-.00025]  0.05890[-.00267]  0.0622   0.0624
C(9)     0.05109[-.00167] -0.01234[0.00020] -0.00032[-.00185]  0.05974[0.00111]  0.00209[-.00017]  0.05006[0.00147]  0.0536   0.0539
C(10)    0.04382[0.00014] -0.00377[0.00127] -0.00124[0.00003]  0.04780[-.00394] -0.00057[0.00129]  0.03196[0.00117]  0.0412   0.0403
C(11)    0.04863[0.00077]  0.00050[0.00032]  0.00016[-.00133]  0.03760[0.00085]  0.00075[0.00023]  0.03792[-.00077]  0.0414   0.0417
C(12)    0.04200[0.00199]  0.00322[0.00100]  0.00068[-.00159]  0.04553[-.00167]  0.00343[-.00151]  0.03111[-.00031]  0.0395   0.0396
C(13)    0.05226[-.00276]  0.01171[0.00220] -0.00188[0.00177]  0.05696[0.00379]  0.00433[0.00050]  0.04345[0.00106]  0.0509   0.0516
C(14)    0.04468[-.00074]  0.01598[-.00512] -0.00124[0.00078]  0.08751[-.00075]  0.00750[0.00022]  0.05077[-.00163]  0.0610   0.0599


R1 = Sum(abs(U(obs)-U(calc)))/Sum(abs(U(obs)))     =   0.05339

R2 = Sqrt(Sum((U(obs)-U(calc))**2)/Sum(U(obs)**2)) =   0.04944

S  = Sqrt(Sum((U(obs)-U(calc))**2)/(6*N-NS*M))     =   0.00208

N  = Number of Atoms in Rigid Group                =        14

NS = Symmetry Factor                               =         1

M  = Number of Rigid-Body Parameters               =        20

     Largest abs(U(obs)-U(calc))                   =   0.00512

                                                      TLS-Mode
                                                                                            "Herbstein,"  PLATON-ADP-Anal  Page    9
====================================================================================================================================
Inertial Tensor I, Eigenvectors and Eigenvalues of I in the Cartesian XO,YO,ZO System and Angular Relation with X,Y,Z System
------------------------------------------------------------------------------------------------------------------------------------
               XO        YO        ZO          Value              X         Y         Z     Origin (Mass-Weighted)
------------------------------------------------------------------------------------------------------------------------------------
I(1)     -0.34953   0.22770   0.90883         189.21          110.46     76.84     24.22   X =  0.54403
I(2)      0.03051  -0.96674   0.25395        1001.44           88.25    165.18     75.31   Y =  0.22687
I(3)      0.93643   0.11649   0.33096        1190.60           20.54     83.31     71.19   Z =  0.34512

Librational Tensor, L(rad**2)                         Eigenvectors and Eigenvalues of L in the Inertial System XI,YI,ZI
------------------------------------------------------------------------------------------------------------------------------------
                                                                  XI        YI        ZI         rad**2    Deg**2       Deg
------------------------------------------------------------------------------------------------------------------------------------
0.00504(.00082)-0.00034(.00012)-0.00021(.00023)       L(1)   0.98915  -0.08487  -0.11989        0.00510     16.73      4.09
                0.00177(.00012)-0.00041(.00010)       L(2)   0.09885  -0.21912   0.97068        0.00373     12.24      3.50
                                0.00366(.00010)       L(3)  -0.10866  -0.97200  -0.20836        0.00164      5.39      2.32

Translational Tensor, T(ang**2)                       Eigenvectors and Eigenvalues of T in the Inertial System XI,YI,ZI
------------------------------------------------------------------------------------------------------------------------------------
                                                                  XI        YI        ZI          Ang^2            Ang
------------------------------------------------------------------------------------------------------------------------------------
0.04189(.00057) 0.00086(.00056)-0.00071(.00061)       T(1)   0.97414   0.22294  -0.03669        0.04211        0.20521
                0.03844(.00081) 0.00046(.00081)       T(2)  -0.22103   0.97399   0.04991        0.03827        0.19563
                                0.02614(.00143)       T(3)   0.04686  -0.04051   0.99808        0.02609        0.16152
Cross Tensor, S(rad*Ang)
------------------------------------------------------------------------------------------------------------------------------------
-0.00052(.00036) 0.00033(.00052) 0.00044(.00026)
-0.00016(.00011) 0.00042(.00023)-0.00025(.00011)
-0.00015(.00017) 0.00001(.00011) 0.00010(.00043)

Calculation of the Origin Shift that Symmetrizes S                       -  Trace old-T =    0.10647       Trace new-T =    0.10638
------------------------------------------------------------------------------------------------------------------------------------
Shift Origin in I                 New S-Tensor                 New T-Tensor        Eigenvectors and Values of New-T in I-System
------------------------------------------------------------------------------------------------------------------------------------
Rol(1)  -0.04845     -0.00056  -0.00005   0.00007      0.04187   0.00093  -0.00068 New T(1)  0.97013  0.24011 -0.03461      0.04212
Rol(2)   0.08619     -0.00005   0.00046  -0.00014      0.00093   0.03843   0.00045 New T(2) -0.23831  0.96994  0.04915      0.03822
Rol(3)   0.05619      0.00007  -0.00014   0.00010     -0.00068   0.00045   0.02609 New T(3)  0.04537 -0.03943  0.99819      0.02604

                                           Angular Relationships (Degrees)
                                           ===============================
Libration Axes  -  Inertial  Axes  Libration Axes - Crystal Axes  Translation Axes - Inertial  Axes  Translation Axes - Crystal Axes
----------------------------------------------------------------  -------------------------------------------------------------------
               XI      YI      ZI              X       Y       Z                  XI      YI      ZI               X       Y       Z
L(1)         8.45   94.87   96.89         117.43   72.94   32.66  New T(1)     14.04   76.11   91.98          111.36   90.87   20.86
L(2)        84.33  102.66   13.91          29.80   69.67   69.66  New T(2)    103.79   14.08   87.18           80.86  170.48   87.45
L(3)        96.24  166.41  102.03         100.77   27.04  114.38  New T(3)     87.40   92.26    3.45           23.41   80.52   69.31

                                                                                            "Herbstein,"  PLATON-ADP-Anal  Page   10
====================================================================================================================================
Rigid-Body Model Libration Corrections for Bond Distances and "Hirshfeld Rigid-Bond" Test (Acta Cryst., 1976, A32, 239-244)
====================================================================================================================================

     Bond           Bond Distance   Components of the Correction  Vibration Along the Interatomic Bond        Angle with Lib. Axes

Atom(I)  Atom(J)       Obsd      Calcd  Del(L)  Del(M)  Del(N)    I to J      J to I     Difference Sqrt(Diff)    L(1)   L(2)   L(3)
------------------------------------------------------------------------------------------------------------------------------------
C(1)   - C(2)      1.356(5)     1.3596 -0.0030  0.0028  0.0001  0.0665(22)  0.0589(18)  0.0075(29)     0.0869   153.56 100.70 113.83
C(1)   - C(14)     1.414(6)     1.4202 -0.0002 -0.0062 -0.0004  0.0891(22)  0.0878(23)  0.0013(32)     0.0364    85.11  78.29  12.71
C(2)   - C(3)      1.418(4)     1.4230 -0.0035 -0.0032 -0.0003  0.0452(18)  0.0394(16)  0.0058(24)     0.0763   145.96  89.12  55.94
C(3)   - C(4)      1.400(4)     1.4045 -0.0032  0.0027 -0.0001  0.0453(16)  0.0436(17)  0.0017(23)     0.0409   154.96 101.92 111.72
C(3)   - C(12)     1.438(4)     1.4446 -0.0003 -0.0063 -0.0003  0.0465(16)  0.0456(15)  0.0009(22)     0.0294    85.54  77.36  13.37
C(4)   - C(5)      1.388(5)     1.3926 -0.0034 -0.0031 -0.0003  0.0465(17)  0.0468(16)  0.0003(23)     0.0166   145.49  89.18  55.50
C(5)   - C(6)      1.432(5)     1.4364 -0.0033  0.0027 -0.0000  0.0414(16)  0.0436(18)  0.0021(24)     0.0459   155.80 101.26 111.15
C(5)   - C(10)     1.436(4)     1.4422 -0.0002 -0.0062 -0.0003  0.0457(16)  0.0478(16)  0.0021(23)     0.0456    85.19  76.90  13.99
C(6)   - C(7)      1.354(5)     1.3581 -0.0033 -0.0032 -0.0002  0.0623(18)  0.0651(23)  0.0028(29)     0.0525   143.76  87.36  53.92
C(7)   - C(8)      1.410(6)     1.4158 -0.0002 -0.0061 -0.0003  0.0895(23)  0.0854(22)  0.0041(32)     0.0638    85.12  77.13  13.85
C(8)   - C(9)      1.352(5)     1.3563  0.0030 -0.0028 -0.0001  0.0602(22)  0.0642(17)  0.0040(28)     0.0632    26.31  79.08  66.35
C(9)   - C(10)     1.431(4)     1.4353  0.0035  0.0032  0.0003  0.0427(17)  0.0416(16)  0.0011(24)     0.0338    33.98  91.10 123.93
C(10)  - C(11)     1.389(4)     1.3928  0.0032 -0.0028       0  0.0480(16)  0.0455(17)  0.0024(23)     0.0492    25.45  78.42  67.71
C(11)  - C(12)     1.394(5)     1.3989  0.0034  0.0031  0.0003  0.0465(17)  0.0456(15)  0.0009(22)     0.0302    34.47  90.83 124.48
C(12)  - C(13)     1.429(5)     1.4333  0.0033 -0.0028 -0.0001  0.0401(15)  0.0437(18)  0.0035(23)     0.0593    24.21  80.11  68.12
C(13)  - C(14)     1.356(5)     1.3603  0.0033  0.0032  0.0002  0.0637(18)  0.0699(23)  0.0061(29)     0.0781    36.16  91.82 126.08

                                                           Sqrt(Sum(DelIJ**2)/Nrb) =     0.0036

                              # - Indicates bonds exceeding the 5.0 sigma test level
                                                                                            "Herbstein,"  PLATON-ADP-Anal  Page   11
====================================================================================================================================
Test Matrix for Rigid-Body Vibrations - /Del(A,B)/ = /Z(A,B)**2 - Z(B,A)**2/ Should be Near Zero (Acta Cryst. A34, 1978, 828)
====================================================================================================================================

Atom-Atom     1  2  3  4  5  6  7  8  9 10 11 12 13 14
------------------------------------------------------------------------------------------------------------------------------------
 1 C(1)   -   0 -8  3  4  0  2  2  0  3  1  2  1  2 -1
 2 C(2)   -  -1  0 -6  3  3  2  3  4  3  4  3  1  0  2
 3 C(3)   -   2 -1  0 -2  3  5  1  2  3  2  1 -1  3  4
 4 C(4)   -   4  2 -1  0  0  5  1  0  0  2  1  3  3  2
 5 C(5)   -   5  4  2 -1  0 -2  1  0  1 -2  3  1  2  3
 6 C(6)   -   6  5  4  2 -1  0 -3  5  4  5  1  3  0  6
 7 C(7)   -   7  6  5  4  2 -1  0 -4  0  5  2  1  6  1
 8 C(8)   -   7  6  5  4  3  2 -1  0 -4  2  2  0  5  2
 9 C(9)   -   6  6  4  4  2  3  2 -1  0 -1  2  4  1  0
10 C(10)  -   5  4  3  2 -1  2  3  2 -1  0 -2  2  3  1
11 C(11)  -   4  4  2  3  2  4  4  4  2 -1  0 -1  4  4
12 C(12)  -   3  2 -1  2  3  4  5  5  4  2 -1  0 -4  3
13 C(13)  -   2  3  2  4  4  6  6  6  5  4  2 -1  0 -6
14 C(14)  -  -1  2  3  4  5  6  7  7  6  5  4  2 -1  0

Remarks
-------
- Upper Triangle Entries Represent /Del(A,B)/*1000 Values

- Lower Triangle Entries Represent Distances (A-B) Angstrom

- Negative Entries Indicate Bonded Atoms
                                                                                            "Herbstein,"  PLATON-GEOMETRY  Page   12
====================================================================================================================================
Analysis of Bond Distance and Angle Values - Identification of Chiral Center(s) and Their (R/S)-Configuration (Cahn-Ingold-Prelog)
====================================================================================================================================
    The Following Tests are done. Faults are Marked Under Note
    -- V : Valency Check Fault for H, C 
    -- S : Bond Too Short 
    -- A : Unusual Bond Angle Values (PLEASE CHECK)
====================================================================================================================================
 *** PLEASE NOTE: R/S ASSIGNMENTS ARE TENTATIVE  *** (CIP Special rules NOT Implemented)
 *** See Angew.Chem.Intern. Ed. Eng.,(1966),5,385 & (1982),21,567 for Authoritative Details for Special Cases

                                                                                       =A.N.G.L.E.S=   =B.O.N.D.S=
Flag Label  - Connected to  (May be Incomplete for Polymeric Structures)            nra min max  Aver  min   max nrb tnr Hyb RS Note
------------------------------------------------------------------------------------------------------------------------------------
-    C(1)   - C(2)    C(14)   ------- ------- ------- ------- ------- ------- ------- 1 121 121 120.5 1.356 1.414  2   1          ?
-    C(2)   - C(1)    C(3)    ------- ------- ------- ------- ------- ------- ------- 1 121 121 120.9 1.356 1.418  2   3          ?
-    C(3)   - C(2)    C(4)    C(12)   ------- ------- ------- ------- ------- ------- 3 118 123 120.0 1.400 1.438  3   5 sp2       
-    C(4)   - C(3)    C(5)    ------- ------- ------- ------- ------- ------- ------- 1 122 122 122.3 1.388 1.400  2   4          ?
-    C(5)   - C(4)    C(6)    C(10)   ------- ------- ------- ------- ------- ------- 3 118 123 120.0 1.388 1.436  3   5 sp2       
-    C(6)   - C(5)    C(7)    ------- ------- ------- ------- ------- ------- ------- 1 121 121 120.9 1.354 1.432  2   3          ?
-    C(7)   - C(6)    C(8)    ------- ------- ------- ------- ------- ------- ------- 1 121 121 120.9 1.354 1.410  2   1          ?
-    C(8)   - C(7)    C(9)    ------- ------- ------- ------- ------- ------- ------- 1 121 121 120.5 1.352 1.410  2   1          ?
-    C(9)   - C(8)    C(10)   ------- ------- ------- ------- ------- ------- ------- 1 121 121 121.1 1.352 1.431  2   3          ?
-    C(10)  - C(5)    C(9)    C(11)   ------- ------- ------- ------- ------- ------- 3 118 122 120.0 1.389 1.436  3   5 sp2       
-    C(11)  - C(10)   C(12)   ------- ------- ------- ------- ------- ------- ------- 1 122 122 121.8 1.389 1.394  2   4          ?
-    C(12)  - C(3)    C(11)   C(13)   ------- ------- ------- ------- ------- ------- 3 118 123 120.0 1.394 1.438  3   5 sp2       
-    C(13)  - C(12)   C(14)   ------- ------- ------- ------- ------- ------- ------- 1 121 121 120.8 1.356 1.429  2   3          ?
-    C(14)  - C(1)    C(13)   ------- ------- ------- ------- ------- ------- ------- 1 121 121 120.8 1.356 1.414  2   1          ?
                                                                                            "Herbstein,"  PLATON-SUMMARY   Page   13
====================================================================================================================================


                                                          ===========
********************************************************* N O T I C E **************************************************
                                                          ===========

- PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13

- Output Values (Esd) may have been set to 99, 999 or 9999 to Avoid Format Overflow

- Derived Parameter SU's (= Esd's) may be Incorrect in Cases where Covariances in the Atom Parameters should have been taken
  into Account (e.g. Those Involving Atoms That were Refined with Constraints)

- ROUNDING, in particular of the Input Coordinate Data, may give deviating values for derived geometry parameters.
  However, differences should be within the associated esd-range.

- PLATON is NOT a Finished Program. The Implementation of Additional Options is Planned. Some of the More Advanced
  Features are Experimental and may Contain Loose Ends.

- The Communication of Glitches Encountered will be Appreciated: E-mail: a.l.spek@chem.uu.nl

- Recent versions of PLATON may be obtained by Anonymous FTP from xraysoft.chem.uu.nl

- More INFO can be found on http://www.cryst.chem.uu.nl/platon/


                                                                                            "Herbstein,"  PLATON-SUMMARY   Page   14
====================================================================================================================================
Page - Index
================================================================================

Page   1 --- GENERAL 
Page   2 --- GEOMETRY
Page   4 --- MOLSYM  
Page   5 --- NONSYM  
Page   6 --- ADP-Anal
Page  12 --- GEOMETRY
Page  13 --- SUMMARY 



Summary and Remarks : N = NOTE, W = WARNING, E = ERROR
================================================================================

W: NOMOVE option used.
:: >>> WARNING: 'CONNECTED INPUT SET' is assumed 'TRUE' 
:: >>> Network Analysis may be INCORRECT when FALSE
N: No-Hydrogen atoms in this structure
--------------------------------------------------------------------------------
W: Low density (check!) of ......................................   0.628 gcm-3
W: Number of (Carbon) Atoms with no sp(x) assignment .....................   10
N: Number of Ignored Lines on INPUT ......................................    1
          of which blank in column 1 .....................................    0

================================================================================

:: Input Xtal Data from File anthracene.spf - Data Type SPF  

:: NORMAL END of PLATON :    14 Pages on FILE anthracene.lis

:: SPF File     on :anthracene.eld
