supplementary materials


wm2732 scheme

Acta Cryst. (2013). E69, m227-m228    [ doi:10.1107/S1600536813007514 ]

Bis[1,2-bis(methoxycarbonyl)ethene-1,2-dithiolato-[kappa]2S,S']bis([eta]5-pentamethylcyclopentadienyl)tetra-[mu]3-sulfido-tetrairon(4 Fe-Fe) hexafluoridophosphate

S. Inomata, S. Ito and T. Takase

Abstract top

The asymmetric unit of the title compound, [Fe4(C6H6O4S2)2(C10H15)2S4]PF6, contains two different complex cations and two PF6- anions. The two complex cations have similar conformations with the butterfly-like Fe4S4 core surrounded by two pentamethylcyclopentadienyl ligands and the S atoms of two dithiolate ligands. In each Fe4S4 core, there are four short Fe-Fe and two long Fe...Fe contacts, suggesting bonding and non-bonding interactions, respectively. The Fe-S distances range from 2.1287 (13) to 2.2706 (16) Å for one and from 2.1233 (13) to 2.2650 (16) Å for the other Fe4S4 core. The Fe-S distances involving the dithiolate ligands are in a more narrow range [2.1764 (16)-2.1874 (13) Å for one and 2.1743 (14)-2.1779 (16) Å for the other cation]. There are no significant interactions between cations and anions.

Comment top

The structures of polynuclear transition metal clusters depend on the total charge of the clusters (Geiger & Connelly, 1985). Notable examples are illustrated by a series of cyclopentadienyl (Cp)-supported iron-sulfur cubane-type clusters, [Fe4S4Cp4] (Schunn et al., 1966; Wei et al., 1966) and their monocationic and dicationic representatives [Fe4S4Cp4]+ (Toan et al., 1977a) and [Fe4S4Cp4]2+ (Toan et al., 1977b). In this series, the total bond order of iron—iron interactions increases upon changing the charge from 0 to +2. A similar tendency is also known for methylcyclopentadienyl analogues [Fe4S4(MeCp)4]n (n = 0, +1) (Blonk et al., 1992).

Previously, we found a structural change accompanying an one-electron transfer between the mixed-ligand iron-sulfur cubane-type cluster [Fe4S4(Ph2C2S2)2(C5Me5)2] ([Fe4S4(Ph2C2S2)2Cp*2]) and its monocationic derivative [Fe4S4(Ph2C2S2)2Cp*2](PF6) (Inomata et al., 1994). In both clusters the Fe4S4 cores are surrounded by two pentamethylcyclopentadienyl (Cp*) ligands and the S atoms of two diphenyldithiolate ligands. Upon single-electron oxidation, the number of iron—iron bonds increased by three to four accompanied by a complex rearrangement of corresponding bonds. We report here the second structural example of such a monocationic mixed-ligand cluster, [Fe4S4{(MeO2C)2C2S2}2Cp*2]PF6 or [Fe4S4(C6H6O4S2)2(C10H15)2]PF6, (I), which has bis(methoxycarbonyl)dithiolate ligands instead of diphenyldithiolate ligands.

The asymmetric unit of compound (I) consists of two different cations and anions. There are no significant cation···anion interactions. The cations have quite similar conformations. The butterfly-like Fe4S4 cores are surrounded by two Cp* ligands and the S atoms of two dithiolate ligands. In each Fe4S4 core, there are four short Fe—Fe contacts (2.7306 (10) - 2.7601 (11) Å and 2.7223 (10) - 2.7619 (11) Å for each cation), indicating there is a bonding interaction. The remaining two long Fe···Fe distances (3.1989 (10) and 3.2499 (11) Å, 3.1960 (10) and 3.2216 (11) Å for each cation) suggest non-bonding interactions (Table 1). The iron-sulfur distances in the Fe4S4 core range from 2.1287 (13) to 2.2706 (16) Å for one and from 2.1233 (13) to 2.2650 (16) Å for the other cation and are normal. On the other hand, the distances between iron and sulfur involving the dithiolate ligands are in a more narrow range (2.1764 (16) to 2.1874 (13) Å and 2.1743 (14) to 2.1779 (16) Å for each cation). The slight differences in both complex cations are registered by changes of the conformation between methoxycarbonyl groups and dithiolate five-membered chelate rings.

Related literature top

For background to polynuclear transition metal clusters, see: Geiger & Connelly (1985). For structural details of iron–sulfur cubane-type clusters, see: Blonk et al. (1992); Inomata et al. (1994, 1995); Schunn et al. (1966); Toan et al. (1977a,b); Wei et al. (1966).

Experimental top

To a dichloromethane solution containing [Fe4S4{(MeO2C)2C2S2}2Cp*2] (Inomata et al., 1995) (104 mg, 0.101 mmol), was added [Fe(Cp)2]PF6 (107 mg, 0.323 mmol). The reaction mixture was stirred for 0.5 h at room temperature. After removal of the solvent, the residue was washed with water and then hexane to afford the title compound (yield 109 mg; 92%). Single crystals suitable for X-ray structural analysis were grown by layering hexane on the dichloromethane solution of the monocationic cluster at room temperature.

Refinement top

All hydrogen atoms were placed in calculated positions with C—H distances of 0.98 Å. The Uiso(H) values were fixed at 1.2 times the Ueq(C) values of the carbon atoms to which they are covalently bonded.

Computing details top

Data collection: CrystalClear (Rigaku, 2009); cell refinement: CrystalClear (Rigaku, 2009); data reduction: CrystalClear (Rigaku, 2009); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: CrystalStructure (Rigaku, 2006).

Figures top
[Figure 1] Fig. 1. The molecular structures of the two complex cations and the PF6- anions in the title compound, drawn with displacement ellipsoid at the 50% probability level. All hydrogen atoms were omitted for clarity. Solid lines indicate short Fe–Fe contacts.
Bis[1,2-bis(methoxycarbonyl)ethene-1,2-dithiolato-κ2S,S']bis(η5-pentamethylcyclopentadienyl)tetra-µ3-sulfido-tetrairon(4 FeFe) hexafluoridophosphate top
Crystal data top
[Fe4(C6H6O4S2)2(C10H15)2S4]PF6F(000) = 4792.00
Mr = 1179.51Dx = 1.744 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71075 Å
Hall symbol: -P 2ybcCell parameters from 16701 reflections
a = 15.546 (9) Åθ = 3.0–27.5°
b = 23.767 (13) ŵ = 1.74 mm1
c = 24.872 (14) ÅT = 93 K
β = 102.209 (6)°Block, black
V = 8982 (9) Å30.20 × 0.20 × 0.15 mm
Z = 8
Data collection top
Rigaku Saturn
diffractometer
16442 reflections with I > 2σ(I)
Detector resolution: 7.31 pixels mm-1Rint = 0.062
ω scansθmax = 27.5°
Absorption correction: multi-scan
(REQAB; Jacobson, 1998)
h = 2020
Tmin = 0.634, Tmax = 0.770k = 3030
81617 measured reflectionsl = 3231
20169 independent reflections
Refinement top
Refinement on F2H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.075 w = 1/[σ2(Fo2) + (0.0697P)2 + 28.5393P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.186(Δ/σ)max < 0.001
S = 1.14Δρmax = 0.94 e Å3
20169 reflectionsΔρmin = 0.87 e Å3
1064 parameters
Crystal data top
[Fe4(C6H6O4S2)2(C10H15)2S4]PF6V = 8982 (9) Å3
Mr = 1179.51Z = 8
Monoclinic, P21/cMo Kα radiation
a = 15.546 (9) ŵ = 1.74 mm1
b = 23.767 (13) ÅT = 93 K
c = 24.872 (14) Å0.20 × 0.20 × 0.15 mm
β = 102.209 (6)°
Data collection top
Rigaku Saturn
diffractometer
20169 independent reflections
Absorption correction: multi-scan
(REQAB; Jacobson, 1998)
16442 reflections with I > 2σ(I)
Tmin = 0.634, Tmax = 0.770Rint = 0.062
81617 measured reflectionsθmax = 27.5°
Refinement top
R[F2 > 2σ(F2)] = 0.075 w = 1/[σ2(Fo2) + (0.0697P)2 + 28.5393P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.186Δρmax = 0.94 e Å3
S = 1.14Δρmin = 0.87 e Å3
20169 reflectionsAbsolute structure: ?
1064 parametersFlack parameter: ?
? restraintsRogers parameter: ?
H-atom parameters constrained
Special details top

Refinement. Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe10.07715 (5)0.25810 (3)0.13972 (3)0.02379 (16)
Fe20.17209 (5)0.14168 (3)0.12396 (3)0.02310 (15)
Fe30.25495 (5)0.23885 (3)0.16724 (3)0.02406 (16)
Fe40.10372 (5)0.17163 (3)0.21367 (3)0.02498 (16)
Fe50.40860 (5)0.16445 (3)0.41442 (3)0.02296 (15)
Fe60.51419 (5)0.27648 (3)0.39853 (3)0.02344 (15)
Fe70.33413 (5)0.26306 (3)0.36759 (3)0.02417 (16)
Fe80.48134 (5)0.19003 (3)0.32525 (3)0.02368 (15)
S10.16053 (9)0.25894 (5)0.22228 (5)0.0252 (2)
S20.24502 (9)0.15484 (5)0.20734 (5)0.0249 (2)
S30.16987 (9)0.22812 (5)0.08839 (5)0.0241 (2)
S40.03634 (9)0.16770 (5)0.12982 (5)0.0252 (2)
S50.38789 (9)0.21638 (5)0.16024 (5)0.0267 (2)
S60.29811 (9)0.32650 (5)0.17785 (6)0.0271 (2)
S70.10692 (9)0.09201 (6)0.25727 (6)0.0296 (2)
S80.00484 (10)0.20097 (6)0.25752 (6)0.0304 (3)
S90.33870 (9)0.17746 (5)0.32996 (5)0.0249 (2)
S100.43360 (9)0.27930 (5)0.31515 (5)0.0253 (2)
S110.41556 (9)0.25207 (5)0.44758 (5)0.0247 (2)
S120.54640 (9)0.18524 (5)0.40926 (5)0.0245 (2)
S130.28944 (9)0.34880 (5)0.34754 (6)0.0284 (2)
S140.20265 (9)0.24286 (6)0.37925 (6)0.0276 (2)
S150.58474 (9)0.21416 (5)0.28298 (5)0.0262 (2)
S160.47793 (9)0.10758 (5)0.28698 (6)0.0278 (2)
P10.22590 (10)0.06091 (6)0.00440 (7)0.0342 (3)
P20.79528 (11)0.08690 (7)0.53460 (7)0.0398 (3)
F10.2900 (2)0.05306 (19)0.06399 (17)0.0594 (11)
F20.1630 (2)0.06931 (19)0.05418 (16)0.0564 (10)
F30.1453 (2)0.03742 (17)0.02790 (17)0.0511 (9)
F40.2500 (2)0.00156 (17)0.0111 (2)0.0635 (11)
F50.3070 (2)0.08523 (17)0.01850 (16)0.0485 (9)
F60.2040 (2)0.12284 (16)0.02164 (19)0.0586 (11)
F70.8525 (4)0.0881 (2)0.5951 (2)0.105 (2)
F80.7378 (3)0.0907 (2)0.47366 (19)0.0819 (16)
F90.7742 (3)0.15229 (19)0.5407 (2)0.0773 (14)
F100.8811 (2)0.10435 (19)0.5135 (2)0.0659 (12)
F110.8167 (3)0.0239 (2)0.5264 (3)0.129 (3)
F120.7088 (2)0.0706 (2)0.5558 (2)0.0691 (13)
O10.5672 (2)0.23236 (16)0.13678 (16)0.0331 (8)
O20.4382 (2)0.41343 (16)0.12956 (16)0.0352 (9)
O30.5844 (2)0.32126 (15)0.16952 (16)0.0312 (8)
O40.4903 (2)0.40029 (15)0.22064 (15)0.0304 (8)
O50.0196 (3)0.00103 (18)0.31801 (18)0.0441 (10)
O60.0984 (3)0.19614 (19)0.3522 (2)0.0504 (12)
O70.0088 (2)0.06421 (17)0.38207 (16)0.0353 (9)
O80.1459 (2)0.11024 (16)0.32115 (15)0.0320 (8)
O90.0916 (2)0.42316 (17)0.38344 (17)0.0391 (9)
O100.0418 (2)0.28168 (18)0.42666 (16)0.0383 (9)
O110.1559 (2)0.43978 (17)0.31230 (18)0.0380 (9)
O120.0060 (2)0.32613 (18)0.34611 (17)0.0359 (9)
O130.7394 (2)0.19747 (16)0.23000 (16)0.0330 (8)
O140.5351 (2)0.02758 (17)0.19250 (18)0.0390 (9)
O150.6840 (2)0.11810 (16)0.18545 (17)0.0358 (9)
O160.6576 (2)0.02846 (15)0.26018 (15)0.0304 (8)
C10.0520 (3)0.3487 (2)0.1384 (2)0.0327 (12)
C20.0131 (3)0.3207 (2)0.1621 (2)0.0290 (11)
C30.0598 (3)0.2821 (2)0.1229 (2)0.0280 (11)
C40.0237 (3)0.2864 (2)0.0741 (2)0.0306 (11)
C50.0438 (3)0.3280 (2)0.0841 (2)0.0314 (12)
C60.1101 (4)0.3954 (2)0.1658 (3)0.0461 (16)
C70.0340 (4)0.3378 (2)0.2156 (2)0.0414 (14)
C80.1378 (3)0.2477 (2)0.1283 (2)0.0382 (13)
C90.0609 (4)0.2575 (2)0.0209 (2)0.0392 (14)
C100.0918 (4)0.3494 (2)0.0421 (2)0.0468 (17)
C110.2685 (3)0.0860 (2)0.0984 (2)0.0272 (11)
C120.2112 (3)0.1098 (2)0.0519 (2)0.0262 (10)
C130.1226 (3)0.0924 (2)0.0524 (2)0.0266 (10)
C140.1260 (3)0.0584 (2)0.1003 (2)0.0285 (11)
C150.2151 (3)0.0543 (2)0.1283 (2)0.0283 (11)
C160.3666 (3)0.0857 (2)0.1092 (2)0.0334 (12)
C170.2391 (3)0.1419 (2)0.0063 (2)0.0310 (11)
C180.0435 (3)0.1038 (2)0.0084 (2)0.0325 (12)
C190.0515 (3)0.0273 (2)0.1147 (2)0.0322 (12)
C200.2508 (4)0.0182 (2)0.1773 (2)0.0354 (13)
C210.4461 (3)0.2784 (2)0.1631 (2)0.0246 (10)
C220.4050 (3)0.3275 (2)0.1710 (2)0.0262 (10)
C230.0278 (3)0.0968 (2)0.2964 (2)0.0294 (11)
C240.0190 (3)0.1451 (2)0.2953 (2)0.0291 (11)
C250.5377 (3)0.2737 (2)0.1542 (2)0.0274 (11)
C260.4456 (3)0.3849 (2)0.1704 (2)0.0283 (11)
C270.0180 (3)0.0471 (2)0.3319 (2)0.0318 (12)
C280.0912 (4)0.1541 (2)0.3268 (2)0.0324 (12)
C290.6745 (3)0.3204 (2)0.1611 (2)0.0374 (13)
C300.5421 (4)0.4515 (2)0.2211 (2)0.0419 (14)
C310.0156 (4)0.0199 (2)0.4170 (2)0.0444 (15)
C320.2087 (4)0.1119 (2)0.3572 (2)0.0383 (13)
C330.3072 (3)0.1112 (2)0.4383 (2)0.0284 (11)
C340.3604 (3)0.1372 (2)0.4852 (2)0.0289 (11)
C350.4495 (3)0.1203 (2)0.4891 (2)0.0277 (11)
C360.4515 (3)0.0821 (2)0.4438 (2)0.0260 (10)
C370.3647 (3)0.0771 (2)0.4131 (2)0.0269 (11)
C380.2090 (3)0.1103 (2)0.4216 (2)0.0337 (12)
C390.3257 (4)0.1734 (2)0.5250 (2)0.0322 (12)
C400.5267 (3)0.1355 (2)0.5338 (2)0.0325 (12)
C410.5300 (4)0.0489 (2)0.4351 (2)0.0339 (12)
C420.3336 (4)0.0391 (2)0.3645 (2)0.0312 (11)
C430.6137 (3)0.3332 (2)0.3789 (2)0.0267 (10)
C440.6534 (3)0.2943 (2)0.4195 (2)0.0274 (11)
C450.6133 (3)0.3026 (2)0.4661 (2)0.0282 (11)
C460.5495 (3)0.3462 (2)0.4536 (2)0.0307 (11)
C470.5483 (3)0.3649 (2)0.3989 (2)0.0276 (11)
C480.6428 (3)0.3458 (2)0.3264 (2)0.0325 (12)
C490.7296 (3)0.2568 (2)0.4180 (2)0.0350 (12)
C500.6428 (4)0.2744 (2)0.5207 (2)0.0360 (13)
C510.4979 (4)0.3719 (2)0.4914 (2)0.0387 (14)
C520.4998 (4)0.4141 (2)0.3702 (2)0.0392 (13)
C530.1828 (3)0.3524 (2)0.3569 (2)0.0259 (10)
C540.1439 (3)0.3045 (2)0.3713 (2)0.0261 (10)
C550.6124 (3)0.1543 (2)0.2519 (2)0.0264 (10)
C560.5647 (3)0.1066 (2)0.2538 (2)0.0262 (10)
C570.1386 (3)0.4085 (2)0.3535 (2)0.0285 (11)
C580.0551 (3)0.3018 (2)0.3847 (2)0.0282 (11)
C590.6862 (3)0.1601 (2)0.2221 (2)0.0297 (11)
C600.5833 (3)0.0505 (2)0.2305 (2)0.0282 (11)
C610.1148 (4)0.4949 (2)0.3070 (3)0.0434 (15)
C620.0926 (4)0.3320 (2)0.3588 (2)0.0424 (14)
C630.7511 (4)0.1218 (2)0.1529 (2)0.0407 (14)
C640.6837 (4)0.0250 (2)0.2398 (2)0.0361 (13)
H10.09890.40210.20260.055*
H20.09740.42980.14370.055*
H30.17190.38490.16880.055*
H40.08240.31460.22290.050*
H50.05130.37750.21390.050*
H60.01810.33240.24520.050*
H70.16110.22830.09350.046*
H80.18330.27230.13740.046*
H90.12020.21980.15770.046*
H100.02710.26830.00660.047*
H110.12250.26860.00810.047*
H120.05740.21670.02630.047*
H130.13470.37790.05880.056*
H140.04970.36620.01140.056*
H150.12240.31820.02850.056*
H160.38640.10750.08060.040*
H170.38770.04690.10890.040*
H180.39010.10270.14530.040*
H190.18730.15000.02280.037*
H200.28100.11920.00890.037*
H210.26700.17730.02080.037*
H220.00800.08600.01810.039*
H230.05250.08840.02650.039*
H240.03400.14450.00480.039*
H250.07230.00600.14870.039*
H260.02690.00120.08480.039*
H270.00590.05390.12000.039*
H280.31500.02180.18710.042*
H290.23500.02120.16860.042*
H300.22570.03030.20840.042*
H310.71390.30590.19430.045*
H320.69240.35870.15380.045*
H330.67770.29620.12980.045*
H340.60120.44170.21630.050*
H350.54640.47090.25630.050*
H360.51350.47620.19110.050*
H370.07980.01740.41080.053*
H380.00850.02890.45570.053*
H390.00830.01620.40790.053*
H400.18330.09300.39190.046*
H410.26300.09270.33930.046*
H420.22190.15120.36450.046*
H430.18410.13470.44620.040*
H440.18780.07170.42410.040*
H450.19080.12370.38370.040*
H460.37420.18450.55510.039*
H470.28170.15240.53990.039*
H480.29840.20720.50610.039*
H490.57950.11660.52720.039*
H500.51560.12360.56940.039*
H510.53560.17630.53390.039*
H520.51310.02590.40180.041*
H530.55070.02440.46680.041*
H540.57720.07480.43090.041*
H550.26970.04280.35210.037*
H560.34830.00010.37530.037*
H570.36250.04980.33470.037*
H580.69060.32030.32260.039*
H590.66360.38480.32710.039*
H600.59320.34070.29520.039*
H610.74760.23770.45350.042*
H620.77870.27930.41070.042*
H630.71250.22880.38880.042*
H640.60800.28850.54640.043*
H650.70520.28260.53510.043*
H660.63460.23370.51630.043*
H670.46040.40200.47210.046*
H680.53820.38760.52360.046*
H690.46100.34310.50340.046*
H700.51560.41930.33450.047*
H710.51550.44800.39270.047*
H720.43630.40750.36480.047*
H730.05680.49250.28220.052*
H740.15180.52140.29180.052*
H750.10810.50800.34320.052*
H760.12810.29870.34580.051*
H770.12160.36560.34040.051*
H780.08660.33570.39860.051*
H790.72830.14330.11930.049*
H800.76700.08380.14300.049*
H810.80330.14060.17430.049*
H820.65720.05600.25660.043*
H830.74800.02840.24930.043*
H840.66350.02650.19970.043*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0243 (4)0.0269 (3)0.0205 (3)0.0010 (2)0.0056 (2)0.0003 (2)
Fe20.0239 (4)0.0253 (3)0.0202 (3)0.0000 (2)0.0049 (2)0.0006 (2)
Fe30.0241 (4)0.0261 (3)0.0219 (3)0.0013 (2)0.0047 (2)0.0004 (2)
Fe40.0274 (4)0.0279 (3)0.0203 (3)0.0021 (2)0.0065 (3)0.0003 (2)
Fe50.0243 (4)0.0259 (3)0.0190 (3)0.0008 (2)0.0053 (2)0.0001 (2)
Fe60.0236 (4)0.0250 (3)0.0219 (3)0.0002 (2)0.0050 (2)0.0004 (2)
Fe70.0236 (4)0.0269 (3)0.0225 (3)0.0007 (2)0.0061 (3)0.0003 (2)
Fe80.0253 (4)0.0257 (3)0.0208 (3)0.0003 (2)0.0067 (2)0.0003 (2)
S10.0284 (7)0.0277 (6)0.0200 (6)0.0012 (5)0.0062 (5)0.0009 (4)
S20.0262 (6)0.0286 (6)0.0197 (6)0.0003 (5)0.0039 (4)0.0012 (4)
S30.0254 (6)0.0259 (6)0.0214 (6)0.0004 (4)0.0060 (4)0.0005 (4)
S40.0251 (6)0.0281 (6)0.0231 (6)0.0019 (4)0.0066 (5)0.0021 (4)
S50.0265 (7)0.0262 (6)0.0283 (6)0.0011 (5)0.0076 (5)0.0004 (4)
S60.0260 (7)0.0275 (6)0.0285 (6)0.0006 (5)0.0074 (5)0.0012 (4)
S70.0304 (7)0.0302 (6)0.0295 (6)0.0009 (5)0.0092 (5)0.0048 (5)
S80.0365 (8)0.0304 (6)0.0275 (6)0.0014 (5)0.0138 (5)0.0014 (5)
S90.0251 (6)0.0283 (6)0.0211 (6)0.0002 (5)0.0045 (4)0.0012 (4)
S100.0269 (7)0.0269 (6)0.0226 (6)0.0016 (5)0.0064 (5)0.0013 (4)
S110.0252 (6)0.0285 (6)0.0211 (6)0.0012 (4)0.0066 (5)0.0024 (4)
S120.0243 (6)0.0259 (6)0.0237 (6)0.0001 (4)0.0060 (5)0.0020 (4)
S130.0255 (7)0.0270 (6)0.0343 (7)0.0014 (5)0.0101 (5)0.0024 (5)
S140.0259 (7)0.0290 (6)0.0289 (6)0.0001 (5)0.0080 (5)0.0014 (4)
S150.0287 (7)0.0261 (6)0.0256 (6)0.0001 (5)0.0100 (5)0.0002 (4)
S160.0296 (7)0.0264 (6)0.0300 (6)0.0018 (5)0.0120 (5)0.0028 (4)
P10.0307 (8)0.0327 (7)0.0378 (8)0.0043 (6)0.0042 (6)0.0039 (6)
P20.0305 (8)0.0413 (8)0.0466 (9)0.0042 (6)0.0063 (7)0.0020 (6)
F10.043 (2)0.080 (3)0.048 (2)0.005 (2)0.0043 (18)0.019 (2)
F20.039 (2)0.088 (3)0.037 (2)0.016 (2)0.0025 (17)0.0132 (19)
F30.040 (2)0.058 (2)0.059 (2)0.0031 (17)0.0181 (18)0.0211 (18)
F40.055 (2)0.044 (2)0.093 (3)0.0044 (19)0.022 (2)0.012 (2)
F50.034 (2)0.060 (2)0.052 (2)0.0122 (17)0.0097 (17)0.0066 (17)
F60.059 (2)0.040 (2)0.079 (3)0.0003 (18)0.020 (2)0.0072 (19)
F70.094 (4)0.139 (5)0.062 (3)0.019 (3)0.027 (3)0.029 (3)
F80.050 (2)0.146 (5)0.049 (2)0.027 (2)0.007 (2)0.005 (2)
F90.069 (3)0.050 (2)0.119 (4)0.015 (2)0.033 (3)0.002 (2)
F100.032 (2)0.070 (2)0.101 (3)0.0088 (19)0.024 (2)0.020 (2)
F110.058 (3)0.038 (2)0.291 (9)0.001 (2)0.038 (4)0.015 (3)
F120.049 (2)0.088 (3)0.074 (3)0.005 (2)0.022 (2)0.039 (2)
O10.034 (2)0.032 (2)0.035 (2)0.0043 (16)0.0100 (17)0.0044 (15)
O20.043 (2)0.029 (2)0.032 (2)0.0027 (17)0.0073 (18)0.0041 (15)
O30.028 (2)0.0302 (19)0.036 (2)0.0039 (15)0.0091 (16)0.0009 (15)
O40.035 (2)0.0291 (19)0.0271 (19)0.0053 (16)0.0074 (16)0.0000 (14)
O50.057 (3)0.037 (2)0.042 (2)0.006 (2)0.019 (2)0.0018 (18)
O60.068 (3)0.040 (2)0.054 (2)0.014 (2)0.039 (2)0.017 (2)
O70.035 (2)0.043 (2)0.029 (2)0.0070 (17)0.0083 (17)0.0103 (16)
O80.033 (2)0.039 (2)0.027 (2)0.0053 (16)0.0148 (16)0.0004 (15)
O90.048 (2)0.039 (2)0.036 (2)0.0118 (18)0.023 (2)0.0049 (17)
O100.040 (2)0.050 (2)0.029 (2)0.0019 (19)0.0160 (18)0.0084 (17)
O110.037 (2)0.038 (2)0.045 (2)0.0100 (17)0.0206 (19)0.0114 (17)
O120.021 (2)0.055 (2)0.034 (2)0.0019 (17)0.0101 (16)0.0026 (17)
O130.026 (2)0.036 (2)0.038 (2)0.0012 (16)0.0097 (17)0.0024 (16)
O140.040 (2)0.032 (2)0.042 (2)0.0044 (17)0.0013 (19)0.0084 (17)
O150.046 (2)0.032 (2)0.036 (2)0.0002 (17)0.0237 (19)0.0039 (16)
O160.032 (2)0.0286 (19)0.031 (2)0.0034 (15)0.0067 (16)0.0008 (14)
C10.034 (3)0.028 (2)0.038 (3)0.010 (2)0.010 (2)0.003 (2)
C20.030 (3)0.034 (2)0.024 (2)0.011 (2)0.009 (2)0.006 (2)
C30.023 (2)0.037 (2)0.023 (2)0.009 (2)0.003 (2)0.003 (2)
C40.028 (3)0.039 (3)0.024 (2)0.011 (2)0.005 (2)0.005 (2)
C50.025 (2)0.034 (2)0.037 (3)0.015 (2)0.011 (2)0.012 (2)
C60.036 (3)0.028 (3)0.072 (4)0.004 (2)0.007 (3)0.005 (2)
C70.050 (4)0.048 (3)0.029 (3)0.016 (2)0.014 (2)0.001 (2)
C80.023 (3)0.046 (3)0.046 (3)0.002 (2)0.009 (2)0.004 (2)
C90.033 (3)0.054 (3)0.026 (2)0.017 (2)0.003 (2)0.001 (2)
C100.046 (4)0.050 (3)0.052 (4)0.019 (3)0.027 (3)0.025 (3)
C110.028 (2)0.026 (2)0.027 (2)0.003 (2)0.006 (2)0.0046 (19)
C120.028 (2)0.027 (2)0.024 (2)0.000 (2)0.006 (2)0.0036 (19)
C130.027 (2)0.027 (2)0.026 (2)0.005 (2)0.004 (2)0.0065 (19)
C140.034 (3)0.028 (2)0.025 (2)0.003 (2)0.010 (2)0.0072 (19)
C150.035 (3)0.024 (2)0.025 (2)0.001 (2)0.003 (2)0.0027 (19)
C160.028 (3)0.033 (2)0.040 (3)0.002 (2)0.008 (2)0.006 (2)
C170.037 (3)0.039 (3)0.020 (2)0.002 (2)0.012 (2)0.002 (2)
C180.031 (3)0.041 (3)0.026 (2)0.002 (2)0.005 (2)0.003 (2)
C190.035 (3)0.030 (2)0.034 (3)0.008 (2)0.013 (2)0.003 (2)
C200.047 (3)0.025 (2)0.035 (3)0.008 (2)0.009 (2)0.006 (2)
C210.023 (2)0.032 (2)0.019 (2)0.003 (2)0.0063 (19)0.0012 (19)
C220.029 (2)0.030 (2)0.019 (2)0.004 (2)0.004 (2)0.0007 (18)
C230.027 (2)0.037 (2)0.025 (2)0.007 (2)0.007 (2)0.000 (2)
C240.031 (3)0.035 (2)0.021 (2)0.009 (2)0.006 (2)0.002 (2)
C250.026 (2)0.029 (2)0.027 (2)0.001 (2)0.003 (2)0.005 (2)
C260.031 (3)0.026 (2)0.031 (2)0.002 (2)0.011 (2)0.001 (2)
C270.026 (3)0.040 (3)0.029 (2)0.008 (2)0.006 (2)0.005 (2)
C280.039 (3)0.035 (2)0.025 (2)0.005 (2)0.010 (2)0.000 (2)
C290.023 (3)0.045 (3)0.046 (3)0.002 (2)0.012 (2)0.002 (2)
C300.041 (3)0.031 (3)0.053 (3)0.013 (2)0.012 (3)0.000 (2)
C310.049 (4)0.051 (3)0.035 (3)0.001 (3)0.014 (2)0.012 (2)
C320.035 (3)0.048 (3)0.035 (3)0.001 (2)0.015 (2)0.004 (2)
C330.023 (2)0.033 (2)0.031 (2)0.004 (2)0.008 (2)0.002 (2)
C340.027 (2)0.040 (3)0.022 (2)0.003 (2)0.009 (2)0.002 (2)
C350.031 (3)0.030 (2)0.023 (2)0.002 (2)0.007 (2)0.0024 (19)
C360.030 (2)0.028 (2)0.019 (2)0.001 (2)0.005 (2)0.0036 (18)
C370.031 (3)0.026 (2)0.025 (2)0.005 (2)0.010 (2)0.0052 (19)
C380.032 (3)0.038 (3)0.033 (3)0.003 (2)0.010 (2)0.001 (2)
C390.037 (3)0.043 (3)0.020 (2)0.004 (2)0.013 (2)0.001 (2)
C400.025 (2)0.048 (3)0.023 (2)0.001 (2)0.003 (2)0.006 (2)
C410.040 (3)0.030 (2)0.035 (3)0.005 (2)0.014 (2)0.001 (2)
C420.038 (3)0.029 (2)0.028 (2)0.007 (2)0.009 (2)0.003 (2)
C430.025 (2)0.027 (2)0.030 (2)0.005 (2)0.010 (2)0.0025 (19)
C440.023 (2)0.029 (2)0.029 (2)0.006 (2)0.003 (2)0.002 (2)
C450.027 (2)0.033 (2)0.025 (2)0.005 (2)0.006 (2)0.005 (2)
C460.028 (3)0.028 (2)0.038 (3)0.005 (2)0.010 (2)0.008 (2)
C470.026 (2)0.023 (2)0.033 (2)0.005 (2)0.004 (2)0.002 (2)
C480.032 (3)0.039 (3)0.028 (2)0.005 (2)0.008 (2)0.005 (2)
C490.032 (3)0.033 (3)0.039 (3)0.002 (2)0.006 (2)0.000 (2)
C500.036 (3)0.043 (3)0.027 (2)0.003 (2)0.004 (2)0.004 (2)
C510.037 (3)0.038 (3)0.046 (3)0.010 (2)0.019 (2)0.019 (2)
C520.040 (3)0.028 (2)0.048 (3)0.001 (2)0.006 (2)0.006 (2)
C530.025 (2)0.035 (2)0.019 (2)0.002 (2)0.006 (2)0.0027 (19)
C540.030 (2)0.034 (2)0.016 (2)0.001 (2)0.007 (2)0.0028 (18)
C550.032 (3)0.027 (2)0.022 (2)0.004 (2)0.010 (2)0.0009 (19)
C560.028 (2)0.031 (2)0.020 (2)0.006 (2)0.004 (2)0.0001 (19)
C570.027 (2)0.029 (2)0.030 (2)0.000 (2)0.006 (2)0.001 (2)
C580.028 (2)0.027 (2)0.030 (2)0.000 (2)0.008 (2)0.004 (2)
C590.031 (3)0.029 (2)0.031 (2)0.005 (2)0.011 (2)0.004 (2)
C600.032 (3)0.023 (2)0.032 (2)0.004 (2)0.013 (2)0.001 (2)
C610.039 (3)0.037 (3)0.061 (4)0.005 (2)0.025 (3)0.009 (2)
C620.027 (3)0.053 (3)0.050 (3)0.003 (2)0.013 (2)0.000 (2)
C630.044 (3)0.045 (3)0.041 (3)0.000 (2)0.029 (2)0.000 (2)
C640.041 (3)0.029 (2)0.041 (3)0.008 (2)0.016 (2)0.003 (2)
Geometric parameters (Å, º) top
Fe1—Fe32.7418 (10)C22—C261.506 (7)
Fe1—Fe42.7306 (10)C23—C241.356 (7)
Fe1—S12.1844 (13)C23—C271.501 (8)
Fe1—S32.2347 (16)C24—C281.513 (8)
Fe1—S42.2390 (13)C33—C341.421 (7)
Fe1—C12.187 (5)C33—C371.443 (8)
Fe1—C22.195 (5)C33—C381.494 (7)
Fe1—C32.159 (5)C34—C351.426 (8)
Fe1—C42.119 (5)C34—C391.496 (8)
Fe1—C52.154 (5)C35—C361.452 (7)
Fe2—Fe32.7505 (9)C35—C401.497 (7)
Fe2—Fe42.7601 (11)C36—C371.408 (7)
Fe2—S22.1656 (13)C36—C411.506 (8)
Fe2—S32.2342 (14)C37—C421.504 (7)
Fe2—S42.2333 (16)C43—C441.412 (7)
Fe2—C112.193 (5)C43—C471.437 (8)
Fe2—C122.148 (5)C43—C481.499 (8)
Fe2—C132.134 (4)C44—C451.442 (8)
Fe2—C142.145 (5)C44—C491.488 (8)
Fe2—C152.178 (5)C45—C461.422 (7)
Fe3—S12.2598 (16)C45—C501.496 (7)
Fe3—S22.2517 (14)C46—C471.428 (8)
Fe3—S32.1363 (13)C46—C511.490 (9)
Fe3—S52.1769 (16)C47—C521.490 (7)
Fe3—S62.1874 (13)C53—C541.372 (7)
Fe4—S12.2476 (14)C53—C571.495 (7)
Fe4—S22.2706 (16)C54—C581.488 (8)
Fe4—S42.1287 (13)C55—C561.360 (7)
Fe4—S72.1764 (16)C55—C591.498 (8)
Fe4—S82.1790 (18)C56—C601.507 (7)
Fe5—Fe72.7603 (9)C6—H10.980
Fe5—Fe82.7619 (11)C6—H20.980
Fe5—S92.1735 (13)C6—H30.980
Fe5—S112.2340 (13)C7—H40.980
Fe5—S122.2285 (16)C7—H50.980
Fe5—C332.199 (5)C7—H60.980
Fe5—C342.154 (5)C8—H70.980
Fe5—C352.112 (5)C8—H80.980
Fe5—C362.146 (5)C8—H90.980
Fe5—C372.183 (5)C9—H100.980
Fe6—Fe72.7601 (10)C9—H110.980
Fe6—Fe82.7223 (10)C9—H120.980
Fe6—S102.1854 (13)C10—H130.980
Fe6—S112.2287 (16)C10—H140.980
Fe6—S122.2289 (13)C10—H150.980
Fe6—C432.184 (5)C16—H160.980
Fe6—C442.159 (5)C16—H170.980
Fe6—C452.118 (5)C16—H180.980
Fe6—C462.147 (5)C17—H190.980
Fe6—C472.166 (5)C17—H200.980
Fe7—S92.2468 (14)C17—H210.980
Fe7—S102.2571 (16)C18—H220.980
Fe7—S112.1363 (13)C18—H230.980
Fe7—S132.1765 (13)C18—H240.980
Fe7—S142.1779 (16)C19—H250.980
Fe8—S92.2650 (16)C19—H260.980
Fe8—S102.2442 (14)C19—H270.980
Fe8—S122.1233 (13)C20—H280.980
Fe8—S152.1755 (16)C20—H290.980
Fe8—S162.1743 (14)C20—H300.980
S5—C211.724 (5)C29—H310.980
S6—C221.706 (5)C29—H320.980
S7—C231.727 (6)C29—H330.980
S8—C241.712 (5)C30—H340.980
S13—C531.724 (5)C30—H350.980
S14—C541.715 (5)C30—H360.980
S15—C551.718 (5)C31—H370.980
S16—C561.725 (5)C31—H380.980
P1—F11.612 (4)C31—H390.980
P1—F21.586 (3)C32—H400.980
P1—F31.591 (4)C32—H410.980
P1—F41.598 (4)C32—H420.980
P1—F51.598 (4)C38—H430.980
P1—F61.590 (4)C38—H440.980
P2—F71.578 (5)C38—H450.980
P2—F81.591 (4)C39—H460.980
P2—F91.602 (4)C39—H470.980
P2—F101.588 (5)C39—H480.980
P2—F111.557 (5)C40—H490.980
P2—F121.593 (5)C40—H500.980
O1—C251.203 (6)C40—H510.980
O2—C261.206 (6)C41—H520.980
O3—C251.354 (6)C41—H530.980
O3—C291.459 (7)C41—H540.980
O4—C261.346 (6)C42—H550.980
O4—C301.457 (7)C42—H560.980
O5—C271.198 (7)C42—H570.980
O6—C281.200 (7)C48—H580.980
O7—C271.347 (7)C48—H590.980
O7—C311.466 (8)C48—H600.980
O8—C281.334 (7)C49—H610.980
O8—C321.458 (8)C49—H620.980
O9—C571.199 (7)C49—H630.980
O10—C581.204 (7)C50—H640.980
O11—C571.339 (7)C50—H650.980
O11—C611.451 (7)C50—H660.980
O12—C581.333 (6)C51—H670.980
O12—C621.453 (7)C51—H680.980
O13—C591.201 (6)C51—H690.980
O14—C601.205 (6)C52—H700.980
O15—C591.347 (6)C52—H710.980
O15—C631.452 (8)C52—H720.980
O16—C601.340 (6)C61—H730.980
O16—C641.457 (6)C61—H740.980
C1—C21.436 (8)C61—H750.980
C1—C51.418 (8)C62—H760.980
C1—C61.501 (8)C62—H770.980
C2—C31.420 (7)C62—H780.980
C2—C71.492 (8)C63—H790.980
C3—C41.445 (8)C63—H800.980
C3—C81.492 (8)C63—H810.980
C4—C51.423 (7)C64—H820.980
C4—C91.495 (7)C64—H830.980
C5—C101.495 (10)C64—H840.980
C11—C121.420 (6)Fe1—Fe23.1989 (10)
C11—C151.440 (8)Fe1—Fe32.7418 (10)
C11—C161.492 (7)Fe1—Fe42.7306 (10)
C12—C131.440 (7)Fe2—Fe32.7505 (9)
C12—C171.504 (8)Fe2—Fe42.7601 (11)
C13—C141.432 (7)Fe3—Fe43.2499 (11)
C13—C181.487 (7)Fe5—Fe63.1960 (10)
C14—C151.416 (7)Fe5—Fe72.7603 (9)
C14—C191.480 (8)Fe5—Fe82.7619 (11)
C15—C201.498 (7)Fe6—Fe72.7601 (10)
C21—C221.363 (7)Fe6—Fe82.7223 (10)
C21—C251.489 (8)Fe7—Fe83.2216 (11)
Fe3—Fe1—Fe472.86 (2)Fe1—C1—C569.7 (3)
Fe3—Fe1—S153.16 (4)Fe1—C1—C6129.3 (3)
Fe3—Fe1—S349.57 (3)C2—C1—C5107.5 (4)
Fe3—Fe1—S496.58 (4)C2—C1—C6124.4 (5)
Fe3—Fe1—C1109.63 (15)C5—C1—C6127.7 (5)
Fe3—Fe1—C2135.59 (13)Fe1—C2—C170.6 (3)
Fe3—Fe1—C3173.56 (14)Fe1—C2—C369.6 (3)
Fe3—Fe1—C4141.97 (17)Fe1—C2—C7133.0 (3)
Fe3—Fe1—C5112.46 (16)C1—C2—C3108.7 (4)
Fe4—Fe1—S153.02 (3)C1—C2—C7123.0 (4)
Fe4—Fe1—S396.94 (4)C3—C2—C7127.7 (5)
Fe4—Fe1—S449.52 (3)Fe1—C3—C272.4 (3)
Fe4—Fe1—C1138.76 (16)Fe1—C3—C468.8 (3)
Fe4—Fe1—C2110.68 (15)Fe1—C3—C8128.6 (3)
Fe4—Fe1—C3109.38 (15)C2—C3—C4107.2 (4)
Fe4—Fe1—C4137.71 (16)C2—C3—C8126.9 (5)
Fe4—Fe1—C5174.13 (17)C4—C3—C8125.7 (4)
S1—Fe1—S3102.34 (5)Fe1—C4—C371.7 (2)
S1—Fe1—S4102.13 (5)Fe1—C4—C571.9 (2)
S1—Fe1—C194.23 (14)Fe1—C4—C9128.3 (4)
S1—Fe1—C292.28 (13)C3—C4—C5107.9 (4)
S1—Fe1—C3123.00 (15)C3—C4—C9124.4 (5)
S1—Fe1—C4156.35 (16)C5—C4—C9127.3 (5)
S1—Fe1—C5127.68 (14)Fe1—C5—C172.2 (3)
S3—Fe1—S480.40 (5)Fe1—C5—C469.2 (3)
S3—Fe1—C1116.13 (17)Fe1—C5—C10128.6 (4)
S3—Fe1—C2152.20 (15)C1—C5—C4108.7 (5)
S3—Fe1—C3134.66 (14)C1—C5—C10126.2 (5)
S3—Fe1—C497.07 (17)C4—C5—C10124.9 (5)
S3—Fe1—C588.60 (17)Fe2—C11—C1269.2 (3)
S4—Fe1—C1153.79 (16)Fe2—C11—C1570.2 (3)
S4—Fe1—C2119.78 (15)Fe2—C11—C16133.2 (3)
S4—Fe1—C389.28 (15)C12—C11—C15107.4 (4)
S4—Fe1—C494.26 (15)C12—C11—C16126.2 (5)
S4—Fe1—C5130.18 (14)C15—C11—C16125.7 (4)
C1—Fe1—C238.3 (2)Fe2—C12—C1172.6 (3)
C1—Fe1—C364.6 (2)Fe2—C12—C1369.8 (3)
C1—Fe1—C464.8 (2)Fe2—C12—C17128.9 (3)
C1—Fe1—C538.1 (2)C11—C12—C13108.3 (4)
C2—Fe1—C338.07 (19)C11—C12—C17125.8 (5)
C2—Fe1—C464.6 (2)C13—C12—C17125.5 (4)
C2—Fe1—C563.9 (2)Fe2—C13—C1270.9 (2)
C3—Fe1—C439.5 (2)Fe2—C13—C1470.9 (2)
C3—Fe1—C565.1 (2)Fe2—C13—C18127.5 (3)
C4—Fe1—C538.9 (2)C12—C13—C14107.6 (4)
Fe3—Fe2—Fe472.28 (2)C12—C13—C18125.8 (4)
Fe3—Fe2—S252.91 (3)C14—C13—C18126.4 (5)
Fe3—Fe2—S349.43 (3)Fe2—C14—C1370.0 (2)
Fe3—Fe2—S496.47 (4)Fe2—C14—C1572.2 (2)
Fe3—Fe2—C11109.18 (13)Fe2—C14—C19128.9 (4)
Fe3—Fe2—C12115.51 (14)C13—C14—C15108.0 (5)
Fe3—Fe2—C13147.54 (15)C13—C14—C19126.2 (4)
Fe3—Fe2—C14169.73 (14)C15—C14—C19125.5 (4)
Fe3—Fe2—C15131.92 (14)Fe2—C15—C1171.3 (2)
Fe4—Fe2—S253.25 (4)Fe2—C15—C1469.6 (2)
Fe4—Fe2—S396.12 (4)Fe2—C15—C20130.1 (3)
Fe4—Fe2—S449.08 (3)C11—C15—C14108.7 (4)
Fe4—Fe2—C11142.57 (14)C11—C15—C20124.5 (5)
Fe4—Fe2—C12172.11 (14)C14—C15—C20126.6 (5)
Fe4—Fe2—C13133.12 (16)S5—C21—C22118.6 (4)
Fe4—Fe2—C14107.23 (16)S5—C21—C25116.1 (3)
Fe4—Fe2—C15111.85 (16)C22—C21—C25125.3 (4)
S2—Fe2—S3101.98 (5)S6—C22—C21120.0 (4)
S2—Fe2—S4102.01 (5)S6—C22—C26115.6 (3)
S2—Fe2—C1196.54 (13)C21—C22—C26124.3 (5)
S2—Fe2—C12131.81 (14)S7—C23—C24119.1 (4)
S2—Fe2—C13154.35 (14)S7—C23—C27117.0 (4)
S2—Fe2—C14118.21 (14)C24—C23—C27123.9 (5)
S2—Fe2—C1589.83 (13)S8—C24—C23119.4 (4)
S3—Fe2—S480.53 (5)S8—C24—C28116.4 (4)
S3—Fe2—C11113.25 (15)C23—C24—C28124.2 (5)
S3—Fe2—C1288.68 (14)O1—C25—O3124.1 (5)
S3—Fe2—C13101.65 (14)O1—C25—C21124.4 (4)
S3—Fe2—C14139.81 (14)O3—C25—C21111.6 (4)
S3—Fe2—C15151.14 (17)O2—C26—O4124.6 (4)
S4—Fe2—C11154.08 (13)O2—C26—C22123.5 (4)
S4—Fe2—C12126.15 (14)O4—C26—C22111.9 (4)
S4—Fe2—C1391.59 (15)O5—C27—O7124.6 (5)
S4—Fe2—C1490.46 (16)O5—C27—C23124.8 (5)
S4—Fe2—C15123.03 (16)O7—C27—C23110.6 (4)
C11—Fe2—C1238.16 (18)O6—C28—O8125.2 (6)
C11—Fe2—C1364.78 (19)O6—C28—C24123.6 (5)
C11—Fe2—C1464.7 (2)O8—C28—C24111.2 (4)
C11—Fe2—C1538.5 (2)Fe5—C33—C3469.2 (3)
C12—Fe2—C1339.3 (2)Fe5—C33—C3770.1 (3)
C12—Fe2—C1465.4 (2)Fe5—C33—C38133.0 (3)
C12—Fe2—C1564.4 (2)C34—C33—C37107.1 (4)
C13—Fe2—C1439.1 (2)C34—C33—C38128.1 (5)
C13—Fe2—C1564.56 (18)C37—C33—C38124.2 (4)
C14—Fe2—C1538.2 (2)Fe5—C34—C3372.7 (3)
Fe1—Fe3—Fe271.24 (2)Fe5—C34—C3568.9 (3)
Fe1—Fe3—S150.68 (3)Fe5—C34—C39127.1 (4)
Fe1—Fe3—S295.66 (4)C33—C34—C35108.8 (4)
Fe1—Fe3—S352.77 (4)C33—C34—C39124.4 (4)
Fe1—Fe3—S5160.90 (4)C35—C34—C39126.7 (4)
Fe1—Fe3—S697.96 (4)Fe5—C35—C3472.1 (2)
Fe2—Fe3—S195.97 (4)Fe5—C35—C3671.3 (2)
Fe2—Fe3—S250.10 (3)Fe5—C35—C40125.2 (3)
Fe2—Fe3—S352.60 (3)C34—C35—C36107.7 (4)
Fe2—Fe3—S597.86 (4)C34—C35—C40126.7 (4)
Fe2—Fe3—S6162.40 (4)C36—C35—C40125.5 (5)
S1—Fe3—S278.75 (5)Fe5—C36—C3568.8 (2)
S1—Fe3—S3103.06 (5)Fe5—C36—C3772.4 (2)
S1—Fe3—S5148.17 (5)Fe5—C36—C41129.2 (4)
S1—Fe3—S687.00 (5)C35—C36—C37107.3 (4)
S2—Fe3—S3102.34 (5)C35—C36—C41126.2 (4)
S2—Fe3—S588.46 (5)C37—C36—C41126.2 (4)
S2—Fe3—S6147.04 (5)Fe5—C37—C3371.4 (3)
S3—Fe3—S5108.13 (6)Fe5—C37—C3669.6 (2)
S3—Fe3—S6109.82 (5)Fe5—C37—C42129.0 (3)
S5—Fe3—S688.34 (5)C33—C37—C36109.2 (4)
Fe1—Fe4—Fe271.26 (2)C33—C37—C42124.2 (4)
Fe1—Fe4—S150.93 (3)C36—C37—C42126.4 (5)
Fe1—Fe4—S295.53 (4)Fe6—C43—C4470.0 (3)
Fe1—Fe4—S453.14 (3)Fe6—C43—C4770.0 (3)
Fe1—Fe4—S7166.99 (4)Fe6—C43—C48132.6 (3)
Fe1—Fe4—S894.25 (4)C44—C43—C47109.2 (4)
Fe2—Fe4—S195.99 (4)C44—C43—C48126.0 (5)
Fe2—Fe4—S249.84 (3)C47—C43—C48124.2 (4)
Fe2—Fe4—S452.45 (4)Fe6—C44—C4372.0 (3)
Fe2—Fe4—S7101.91 (5)Fe6—C44—C4568.8 (2)
Fe2—Fe4—S8156.96 (4)Fe6—C44—C49129.7 (3)
S1—Fe4—S278.61 (5)C43—C44—C45106.7 (4)
S1—Fe4—S4103.64 (5)C43—C44—C49127.1 (5)
S1—Fe4—S7142.01 (5)C45—C44—C49125.8 (4)
S1—Fe4—S887.79 (5)Fe6—C45—C4471.8 (2)
S2—Fe4—S4101.96 (5)Fe6—C45—C4671.6 (2)
S2—Fe4—S787.78 (5)Fe6—C45—C50128.4 (4)
S2—Fe4—S8152.40 (5)C44—C45—C46109.0 (4)
S4—Fe4—S7113.87 (5)C44—C45—C50124.4 (4)
S4—Fe4—S8104.56 (6)C46—C45—C50126.2 (5)
S7—Fe4—S888.46 (6)Fe6—C46—C4569.5 (2)
Fe7—Fe5—Fe871.38 (2)Fe6—C46—C4771.4 (3)
Fe7—Fe5—S952.56 (3)Fe6—C46—C51128.3 (4)
Fe7—Fe5—S1149.28 (3)C45—C46—C47107.6 (5)
Fe7—Fe5—S1296.31 (4)C45—C46—C51127.2 (5)
Fe7—Fe5—C33110.00 (14)C47—C46—C51125.0 (4)
Fe7—Fe5—C34114.40 (15)Fe6—C47—C4371.4 (2)
Fe7—Fe5—C35144.57 (15)Fe6—C47—C4669.9 (2)
Fe7—Fe5—C36172.18 (13)Fe6—C47—C52131.4 (3)
Fe7—Fe5—C37134.36 (13)C43—C47—C46107.5 (4)
Fe8—Fe5—S953.02 (4)C43—C47—C52124.8 (5)
Fe8—Fe5—S1195.46 (4)C46—C47—C52127.1 (5)
Fe8—Fe5—S1248.94 (3)S13—C53—C54118.9 (4)
Fe8—Fe5—C33141.45 (14)S13—C53—C57118.7 (4)
Fe8—Fe5—C34174.23 (15)C54—C53—C57122.1 (5)
Fe8—Fe5—C35135.87 (16)S14—C54—C53119.0 (4)
Fe8—Fe5—C36108.88 (16)S14—C54—C58115.7 (3)
Fe8—Fe5—C37112.17 (15)C53—C54—C58125.2 (4)
S9—Fe5—S11101.51 (5)S15—C55—C56118.9 (4)
S9—Fe5—S12101.71 (5)S15—C55—C59115.9 (3)
S9—Fe5—C3395.87 (13)C56—C55—C59125.1 (4)
S9—Fe5—C34130.06 (14)S16—C56—C55119.6 (4)
S9—Fe5—C35156.50 (14)S16—C56—C60115.4 (4)
S9—Fe5—C36121.00 (13)C55—C56—C60125.0 (5)
S9—Fe5—C3791.73 (13)O9—C57—O11124.2 (4)
S11—Fe5—S1280.94 (5)O9—C57—C53123.9 (5)
S11—Fe5—C33114.74 (15)O11—C57—C53111.9 (4)
S11—Fe5—C3488.67 (15)O10—C58—O12124.7 (5)
S11—Fe5—C3599.01 (14)O10—C58—C54123.4 (4)
S11—Fe5—C36137.49 (13)O12—C58—C54111.9 (4)
S11—Fe5—C37151.92 (16)O13—C59—O15125.2 (5)
S12—Fe5—C33153.63 (14)O13—C59—C55124.1 (5)
S12—Fe5—C34128.22 (14)O15—C59—C55110.7 (4)
S12—Fe5—C3592.68 (16)O14—C60—O16125.2 (4)
S12—Fe5—C3689.33 (15)O14—C60—C56124.3 (4)
S12—Fe5—C37120.75 (15)O16—C60—C56110.3 (4)
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C33—Fe5—C3564.9 (2)C1—C6—H2109.5
C33—Fe5—C3664.7 (2)C1—C6—H3109.5
C33—Fe5—C3738.5 (2)H1—C6—H2109.5
C34—Fe5—C3539.0 (2)H1—C6—H3109.5
C34—Fe5—C3665.4 (2)H2—C6—H3109.5
C34—Fe5—C3764.2 (2)C2—C7—H4109.5
C35—Fe5—C3639.9 (2)C2—C7—H5109.5
C35—Fe5—C3764.86 (19)C2—C7—H6109.5
C36—Fe5—C3737.96 (18)H4—C7—H5109.5
Fe7—Fe6—Fe871.97 (2)H4—C7—H6109.5
Fe7—Fe6—S1052.76 (4)H5—C7—H6109.5
Fe7—Fe6—S1149.31 (3)C3—C8—H7109.5
Fe7—Fe6—S1296.31 (4)C3—C8—H8109.5
Fe7—Fe6—C43137.19 (13)C3—C8—H9109.5
Fe7—Fe6—C44174.94 (14)H7—C8—H8109.5
Fe7—Fe6—C45141.21 (16)H7—C8—H9109.5
Fe7—Fe6—C46111.99 (15)H8—C8—H9109.5
Fe7—Fe6—C47110.24 (14)C4—C9—H10109.5
Fe8—Fe6—S1053.06 (3)C4—C9—H11109.5
Fe8—Fe6—S1196.70 (4)C4—C9—H12109.5
Fe8—Fe6—S1249.57 (3)H10—C9—H11109.5
Fe8—Fe6—C43110.93 (14)H10—C9—H12109.5
Fe8—Fe6—C44110.25 (15)H11—C9—H12109.5
Fe8—Fe6—C45138.98 (15)C5—C10—H13109.5
Fe8—Fe6—C46175.26 (17)C5—C10—H14109.5
Fe8—Fe6—C47138.22 (15)C5—C10—H15109.5
S10—Fe6—S11101.81 (5)H13—C10—H14109.5
S10—Fe6—S12102.28 (5)H13—C10—H15109.5
S10—Fe6—C4393.42 (13)H14—C10—H15109.5
S10—Fe6—C44124.58 (15)C11—C16—H16109.5
S10—Fe6—C45156.70 (16)C11—C16—H17109.5
S10—Fe6—C46126.85 (14)C11—C16—H18109.5
S10—Fe6—C4793.71 (13)H16—C16—H17109.5
S11—Fe6—S1281.05 (5)H16—C16—H18109.5
S11—Fe6—C43152.28 (15)H17—C16—H18109.5
S11—Fe6—C44133.61 (15)C12—C17—H19109.5
S11—Fe6—C4596.38 (16)C12—C17—H20109.5
S11—Fe6—C4687.96 (17)C12—C17—H21109.5
S11—Fe6—C47116.51 (16)H19—C17—H20109.5
S12—Fe6—C43118.38 (14)H19—C17—H21109.5
S12—Fe6—C4488.47 (14)H20—C17—H21109.5
S12—Fe6—C4594.77 (15)C13—C18—H22109.5
S12—Fe6—C46130.87 (14)C13—C18—H23109.5
S12—Fe6—C47153.44 (15)C13—C18—H24109.5
C43—Fe6—C4437.94 (19)H22—C18—H23109.5
C43—Fe6—C4564.3 (2)H22—C18—H24109.5
C43—Fe6—C4664.4 (2)H23—C18—H24109.5
C43—Fe6—C4738.6 (2)C14—C19—H25109.5
C44—Fe6—C4539.4 (2)C14—C19—H26109.5
C44—Fe6—C4665.6 (2)C14—C19—H27109.5
C44—Fe6—C4764.97 (19)H25—C19—H26109.5
C45—Fe6—C4639.0 (2)H25—C19—H27109.5
C45—Fe6—C4764.92 (19)H26—C19—H27109.5
C46—Fe6—C4738.7 (2)C15—C20—H28109.5
Fe5—Fe7—Fe670.75 (2)C15—C20—H29109.5
Fe5—Fe7—S950.18 (3)C15—C20—H30109.5
Fe5—Fe7—S1096.41 (4)H28—C20—H29109.5
Fe5—Fe7—S1152.42 (3)H28—C20—H30109.5
Fe5—Fe7—S13167.60 (5)H29—C20—H30109.5
Fe5—Fe7—S1494.49 (4)O3—C29—H31109.5
Fe6—Fe7—S995.81 (4)O3—C29—H32109.5
Fe6—Fe7—S1050.43 (3)O3—C29—H33109.5
Fe6—Fe7—S1152.28 (4)H31—C29—H32109.5
Fe6—Fe7—S13102.21 (4)H31—C29—H33109.5
Fe6—Fe7—S14155.98 (5)H32—C29—H33109.4
S9—Fe7—S1080.11 (5)O4—C30—H34109.5
S9—Fe7—S11102.27 (5)O4—C30—H35109.5
S9—Fe7—S13142.09 (5)O4—C30—H36109.5
S9—Fe7—S1488.23 (5)H34—C30—H35109.5
S10—Fe7—S11102.45 (5)H34—C30—H36109.5
S10—Fe7—S1386.10 (5)H35—C30—H36109.5
S10—Fe7—S14153.08 (5)O7—C31—H37109.5
S11—Fe7—S13115.18 (5)O7—C31—H38109.5
S11—Fe7—S14103.71 (6)O7—C31—H39109.5
S13—Fe7—S1488.50 (6)H37—C31—H38109.5
Fe5—Fe8—Fe671.29 (2)H37—C31—H39109.5
Fe5—Fe8—S950.05 (3)H38—C31—H39109.5
Fe5—Fe8—S1096.67 (4)O8—C32—H40109.5
Fe5—Fe8—S1252.31 (4)O8—C32—H41109.5
Fe5—Fe8—S15156.34 (4)O8—C32—H42109.5
Fe5—Fe8—S16100.19 (5)H40—C32—H41109.5
Fe6—Fe8—S996.43 (4)H40—C32—H42109.5
Fe6—Fe8—S1051.11 (3)H41—C32—H42109.5
Fe6—Fe8—S1253.04 (3)C33—C38—H43109.5
Fe6—Fe8—S1594.10 (4)C33—C38—H44109.5
Fe6—Fe8—S16163.16 (4)C33—C38—H45109.5
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S9—Fe8—S12102.11 (5)H43—C38—H45109.5
S9—Fe8—S15153.04 (5)H44—C38—H45109.5
S9—Fe8—S1688.30 (5)C34—C39—H46109.5
S10—Fe8—S12103.78 (5)C34—C39—H47109.5
S10—Fe8—S1587.56 (5)C34—C39—H48109.5
S10—Fe8—S16145.71 (5)H46—C39—H47109.5
S12—Fe8—S15104.05 (5)H46—C39—H48109.5
S12—Fe8—S16110.18 (5)H47—C39—H48109.5
S15—Fe8—S1688.75 (5)C35—C40—H49109.5
Fe1—S1—Fe376.17 (4)C35—C40—H50109.5
Fe1—S1—Fe476.05 (4)C35—C40—H51109.5
Fe3—S1—Fe492.27 (5)H49—C40—H50109.5
Fe2—S2—Fe376.99 (4)H49—C40—H51109.5
Fe2—S2—Fe476.91 (4)H50—C40—H51109.5
Fe3—S2—Fe491.88 (5)C36—C41—H52109.5
Fe1—S3—Fe291.42 (5)C36—C41—H53109.5
Fe1—S3—Fe377.67 (5)C36—C41—H54109.5
Fe2—S3—Fe377.97 (4)H52—C41—H53109.5
Fe1—S4—Fe291.33 (5)H52—C41—H54109.5
Fe1—S4—Fe477.34 (4)H53—C41—H54109.5
Fe2—S4—Fe478.47 (5)C37—C42—H55109.5
Fe3—S5—C21106.63 (19)C37—C42—H56109.5
Fe3—S6—C22106.32 (18)C37—C42—H57109.5
Fe4—S7—C23106.26 (19)H55—C42—H56109.5
Fe4—S8—C24106.5 (2)H55—C42—H57109.5
Fe5—S9—Fe777.27 (4)H56—C42—H57109.5
Fe5—S9—Fe876.93 (4)C43—C48—H58109.5
Fe7—S9—Fe891.13 (5)C43—C48—H59109.5
Fe6—S10—Fe776.80 (5)C43—C48—H60109.5
Fe6—S10—Fe875.83 (4)H58—C48—H59109.5
Fe7—S10—Fe891.40 (5)H58—C48—H60109.5
Fe5—S11—Fe691.48 (5)H59—C48—H60109.5
Fe5—S11—Fe778.30 (4)C44—C49—H61109.5
Fe6—S11—Fe778.41 (5)C44—C49—H62109.5
Fe5—S12—Fe691.62 (5)C44—C49—H63109.5
Fe5—S12—Fe878.75 (5)H61—C49—H62109.5
Fe6—S12—Fe877.40 (4)H61—C49—H63109.5
Fe7—S13—C53106.56 (18)H62—C49—H63109.5
Fe7—S14—C54106.8 (2)C45—C50—H64109.5
Fe8—S15—C55106.3 (2)C45—C50—H65109.5
Fe8—S16—C56105.81 (18)C45—C50—H66109.5
F1—P1—F2179.4 (2)H64—C50—H65109.5
F1—P1—F390.2 (2)H64—C50—H66109.5
F1—P1—F489.1 (2)H65—C50—H66109.5
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F1—P1—F689.1 (2)C46—C51—H68109.5
F2—P1—F390.1 (2)C46—C51—H69109.5
F2—P1—F491.5 (2)H67—C51—H68109.5
F2—P1—F590.4 (2)H67—C51—H69109.5
F2—P1—F690.3 (2)H68—C51—H69109.5
F3—P1—F490.3 (2)C47—C52—H70109.5
F3—P1—F5179.1 (2)C47—C52—H71109.5
F3—P1—F689.8 (2)C47—C52—H72109.5
F4—P1—F590.4 (2)H70—C52—H71109.5
F4—P1—F6178.2 (2)H70—C52—H72109.5
F5—P1—F689.5 (2)H71—C52—H72109.5
F7—P2—F8175.7 (3)O11—C61—H73109.5
F7—P2—F988.7 (3)O11—C61—H74109.5
F7—P2—F1088.1 (3)O11—C61—H75109.5
F7—P2—F1192.8 (4)H73—C61—H74109.5
F7—P2—F1291.9 (3)H73—C61—H75109.5
F8—P2—F987.1 (3)H74—C61—H75109.5
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F8—P2—F1191.3 (3)O12—C62—H77109.5
F8—P2—F1289.2 (2)O12—C62—H78109.5
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F9—P2—F11177.7 (4)H76—C62—H78109.5
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F10—P2—F1189.4 (3)O15—C63—H79109.5
F10—P2—F12179.0 (2)O15—C63—H80109.5
F11—P2—F1291.6 (3)O15—C63—H81109.5
C25—O3—C29115.0 (4)H79—C63—H80109.5
C26—O4—C30114.2 (4)H79—C63—H81109.5
C27—O7—C31115.1 (4)H80—C63—H81109.5
C28—O8—C32114.2 (4)O16—C64—H82109.5
C57—O11—C61114.5 (5)O16—C64—H83109.5
C58—O12—C62116.0 (4)O16—C64—H84109.5
C59—O15—C63114.5 (4)H82—C64—H83109.5
C60—O16—C64114.8 (3)H82—C64—H84109.5
Fe1—C1—C271.2 (3)H83—C64—H84109.5
Selected bond lengths (Å) top
Fe1—Fe23.1989 (10)Fe5—Fe63.1960 (10)
Fe1—Fe32.7418 (10)Fe5—Fe72.7603 (9)
Fe1—Fe42.7306 (10)Fe5—Fe82.7619 (11)
Fe2—Fe32.7505 (9)Fe6—Fe72.7601 (10)
Fe2—Fe42.7601 (11)Fe6—Fe82.7223 (10)
Fe3—Fe43.2499 (11)Fe7—Fe83.2216 (11)
references
References top

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