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tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) r   3409 tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) (Geo)

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    #  Species Formula
  3399 Fe(III)F6 d5 (Geo)F6Fe
  3400 Fe(CO)4(PEt3)C10H15O4PFe
  3401 FeSSFe
  3402 FeCpS(CO)2 (CEYTFE) (Geo)C9H10O2SFe
  3403 FeCpS(CO)2 (CEYTFE)C9H10O2SFe
  3404 Dicarbonyl ethylenediamine bis(phenylthiolato) iron (Geo)C16H18N2O2S2Fe
  3405 bis(beta-dimethylcysteinyl)-iron (LERJIB) (Geo)C10H18N2O4S2Fe
  3406 FeP4S2 (JIYFAY) (Geo)C12H34P4S2Fe
  3407 tris(N-Methylformothiohydroxamato)-iron(iii) (TFORHI10) (Geo)C6H12N3O3S3Fe
  3408 Tris(N,N-dimethylthiocarbamato)-iron(III) (Geo)C9H18N3O3S3Fe
  3409 tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) (Geo) C15H12N3O3S3Fe
  3410 FeS4C2 (CIBGAV10) (Geo)C12H14O2S4Fe
  3411 FeS4C2 (CIBGAV10)C12H14O2S4Fe
  3412 Diisothiocyanato-bisthiazoline iron(II) (Geo)C14H16N6S6Fe
  3413 Iron(I) chloride (Geo)ClFe
  3414 Iron(I) chlorideClFe
  3415 Fe(II)(H2O)5.ClH10O5ClFe
  3416 Fe(II)(H2O)5.Cl (Geo)H10O5ClFe
  3417 Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF) (Geo)C12H10N2O5ClFe
  3418 FeCl2Cl2Fe
  3419 FeCl2 (Geo)Cl2Fe


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF SEXTET PM7
tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO)
 <Fe-S> <><> <><><> <Fe-O> GR=CCDC
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.43274900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.45350094 +1   99.3462449 +1    0.0000000 +0     1     2     0
  S     2.33887501 +1  178.8146477 +1 -135.7489979 +1     1     2     3
  O     1.98650700 +1   80.2316809 +1   51.9240596 +1     1     2     4
  O     2.01689923 +1   81.5942835 +1  162.9928788 +1     1     2     5
  O     2.04158507 +1   99.2320212 +1  104.2739517 +1     1     2     6
  N     1.32111301 +1  121.5958980 +1   22.3913076 +1     5     1     2
  C     1.36786366 +1  119.6878314 +1  -21.9891816 +1     8     5     1
  C     1.40048293 +1  118.3619981 +1 -177.5072796 +1     9     8     5
  C     1.39000033 +1  119.9250599 +1   -0.5641686 +1    10     9     8
  C     1.39674140 +1  119.7950264 +1   -0.0414247 +1    11    10     9
  C     1.35960774 +1  117.0884675 +1 -178.5098099 +1     8     5     9
  N     1.32011462 +1  120.8550123 +1  -83.7847579 +1     6     1     2
  C     1.36977189 +1  120.8851865 +1  -17.3273508 +1    14     6     1
  C     1.40423583 +1  117.8812465 +1 -177.7015245 +1    15    14     6
  C     1.38736944 +1  120.3981389 +1   -0.1972679 +1    16    15    14
  C     1.39792897 +1  119.6963935 +1    0.0303522 +1    17    16    15
  C     1.36233326 +1  115.9254743 +1 -178.0426079 +1    14     6    15
  N     1.30912868 +1  124.1485563 +1  174.5691213 +1     7     1     2
  C     1.36833970 +1  118.8537248 +1    3.2667067 +1    20     7     1
  C     1.39829844 +1  118.7950074 +1 -179.3643183 +1    21    20     7
  C     1.39121239 +1  119.7184145 +1   -0.2071297 +1    22    21    20
  C     1.39619705 +1  119.7759339 +1   -0.0394882 +1    23    22    21
  C     1.39336471 +1  119.8989216 +1    0.2452943 +1    24    23    22
  H     1.09351051 +1  119.4644920 +1 -179.6723908 +1    10     9    11
  H     1.09068511 +1  120.1546665 +1 -179.7407499 +1    11    10    12
  H     1.08944847 +1  120.6528181 +1 -179.4757524 +1    12    11    10
  H     1.09777517 +1  117.4506330 +1   -2.3544599 +1    13     8     5
  H     1.09365248 +1  119.0502256 +1  179.9374937 +1    16    15    17
  H     1.09027781 +1  120.3021209 +1 -179.9908334 +1    17    16    18
  H     1.08860284 +1  120.6637597 +1 -179.8485223 +1    18    17    16
  H     1.09717173 +1  117.3104427 +1   -2.1288692 +1    19    14     6
  H     1.09354739 +1  119.6623892 +1  179.9549638 +1    22    21    23
  H     1.09011829 +1  120.1562021 +1 -179.9507868 +1    23    22    24
  H     1.08938194 +1  120.6270070 +1  179.9156186 +1    24    23    25
  H     1.09632485 +1  123.5133259 +1  179.7442570 +1    25    24    23