The title compound, C
38H
34Fe
2O
2S
2, is a novel disulfide. The S—S bond distance is 2.0189 (11) Å. There are two chiral C atoms in the molecule, with relative stereochemistry
RS and
SR. Pairs of molecules form centrosymmetric dimers through weak C—H
S interactions which are, in turn, linked into two-dimensional layers by further weak C—H
S interactions.
Supporting information
CCDC reference: 225656
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.003 Å
- R factor = 0.041
- wR factor = 0.099
- Data-to-parameter ratio = 17.2
checkCIF/PLATON results
No syntax errors found
No errors found in this datablock
Data collection: XSCANS (Bruker, 1997); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
(2RS,5SR)-2,5-Diferrocenyl-1,6-dibenzoyl-3,4-dithiahexane
top
Crystal data top
C38H34Fe2O2S2 | Z = 2 |
Mr = 698.47 | F(000) = 724 |
Triclinic, P1 | Dx = 1.479 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.492 (2) Å | Cell parameters from 25 reflections |
b = 11.806 (2) Å | θ = 2.0–25.8° |
c = 12.511 (3) Å | µ = 1.09 mm−1 |
α = 109.01 (3)° | T = 293 K |
β = 93.90 (3)° | Needle, orange |
γ = 99.56 (3)° | 0.35 × 0.25 × 0.25 mm |
V = 1568.9 (7) Å3 | |
Data collection top
Bruker P4 diffractometer | 6778 reflections with I > 2σ(I) |
Radiation source: sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 27.0°, θmin = 1.7° |
ω scans | h = −14→14 |
Absorption correction: ψ scan (SHELXTL; Bruker, 1997) | k = −15→14 |
Tmin = 0.73, Tmax = 0.76 | l = 0→15 |
6839 measured reflections | 3 standard reflections every 97 reflections |
6839 independent reflections | intensity decay: 0.001% |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.099 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.040P)2 + 1.550P] where P = (Fo2 + 2Fc2)/3 |
6840 reflections | (Δ/σ)max < 0.001 |
397 parameters | Δρmax = 0.70 e Å−3 |
0 restraints | Δρmin = −0.68 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Fe1 | 0.28840 (3) | 0.41983 (3) | 0.08023 (3) | 0.04578 (10) | |
Fe2 | 0.36243 (3) | 1.15702 (3) | 0.45364 (3) | 0.04581 (10) | |
S1 | 0.14545 (6) | 0.66716 (6) | 0.24080 (5) | 0.04620 (14) | |
S2 | 0.05749 (6) | 0.80526 (6) | 0.29767 (5) | 0.04617 (14) | |
O1 | 0.38905 (15) | 0.82894 (16) | 0.03496 (15) | 0.0466 (4) | |
O2 | 0.00623 (15) | 0.84705 (16) | 0.56174 (15) | 0.0464 (4) | |
C1 | 0.2213 (2) | 0.3421 (2) | 0.1930 (2) | 0.0466 (5) | |
H1 | 0.1380 | 0.3321 | 0.2070 | 0.056* | |
C2 | 0.2675 (2) | 0.2569 (2) | 0.1099 (2) | 0.0460 (5) | |
H2 | 0.2253 | 0.1765 | 0.0582 | 0.055* | |
C3 | 0.3880 (2) | 0.3098 (2) | 0.1178 (2) | 0.0467 (5) | |
H3 | 0.4438 | 0.2711 | 0.0690 | 0.056* | |
C4 | 0.4191 (2) | 0.4250 (2) | 0.2049 (2) | 0.0459 (5) | |
H4 | 0.4977 | 0.4790 | 0.2286 | 0.055* | |
C5 | 0.3103 (2) | 0.4463 (2) | 0.2514 (2) | 0.0464 (5) | |
H5 | 0.3003 | 0.5189 | 0.3133 | 0.056* | |
C6 | 0.15488 (14) | 0.4699 (2) | 0.0008 (2) | 0.0455 (5) | |
H6 | 0.0754 | 0.4620 | 0.0194 | 0.055* | |
C7 | 0.1979 (2) | 0.3770 (2) | −0.0780 (2) | 0.0458 (5) | |
H7 | 0.1517 | 0.2967 | −0.1260 | 0.055* | |
C8 | 0.3178 (2) | 0.4221 (2) | −0.0779 (2) | 0.0459 (5) | |
H8 | 0.3712 | 0.3775 | −0.1253 | 0.055* | |
C9 | 0.3510 (2) | 0.5428 (2) | 0.0039 (2) | 0.0464 (5) | |
H9 | 0.4306 | 0.5947 | 0.0218 | 0.056* | |
C10 | 0.2490 (2) | 0.5740 (2) | 0.0560 (2) | 0.0461 (5) | |
C11 | 0.2401 (2) | 0.6951 (2) | 0.1331 (2) | 0.0466 (5) | |
H11 | 0.3199 | 0.7374 | 0.1727 | 0.056* | |
C12 | 0.1932 (2) | 0.7741 (2) | 0.0742 (2) | 0.0462 (5) | |
H12A | 0.1625 | 0.8372 | 0.1295 | 0.055* | |
H12B | 0.1275 | 0.7245 | 0.0163 | 0.055* | |
C13 | 0.2858 (2) | 0.8342 (2) | 0.0190 (2) | 0.0465 (5) | |
C14 | 0.2459 (2) | 0.9028 (2) | −0.0532 (2) | 0.0467 (5) | |
C15 | 0.3336 (2) | 0.9692 (2) | −0.0927 (2) | 0.0471 (5) | |
H15 | 0.4132 | 0.9675 | −0.0758 | 0.057* | |
C16 | 0.3023 (2) | 1.0380 (2) | −0.1574 (2) | 0.0477 (5) | |
H16 | 0.3610 | 1.0825 | −0.1838 | 0.057* | |
C17 | 0.1833 (2) | 1.0405 (2) | −0.1827 (2) | 0.0461 (5) | |
H17 | 0.1623 | 1.0866 | −0.2260 | 0.055* | |
C18 | 0.0955 (2) | 0.9741 (2) | −0.1432 (2) | 0.0467 (5) | |
H18 | 0.0159 | 0.9758 | −0.1601 | 0.056* | |
C19 | 0.1268 (2) | 0.9053 (2) | −0.0785 (2) | 0.0475 (5) | |
H19 | 0.0681 | 0.8609 | −0.0520 | 0.057* | |
C20 | 0.3141 (2) | 1.3181 (2) | 0.5252 (2) | 0.0459 (5) | |
H20 | 0.2540 | 1.3512 | 0.4918 | 0.055* | |
C21 | 0.2962 (2) | 1.2482 (2) | 0.5958 (2) | 0.0458 (5) | |
H21 | 0.2205 | 1.2214 | 0.6204 | 0.055* | |
C22 | 0.4029 (2) | 1.2231 (2) | 0.6228 (2) | 0.0463 (5) | |
H22 | 0.4184 | 1.1758 | 0.6717 | 0.056* | |
C23 | 0.4857 (2) | 1.2821 (2) | 0.5768 (2) | 0.0469 (5) | |
H23 | 0.5711 | 1.2821 | 0.5851 | 0.056* | |
C24 | 0.4328 (2) | 1.3357 (2) | 0.5158 (2) | 0.0455 (5) | |
H24 | 0.4728 | 1.3833 | 0.4728 | 0.055* | |
C25 | 0.3746 (2) | 0.9778 (2) | 0.3848 (2) | 0.0459 (5) | |
H25 | 0.4082 | 0.9307 | 0.4264 | 0.055* | |
C26 | 0.4403 (2) | 1.0470 (2) | 0.3272 (2) | 0.0462 (5) | |
H26 | 0.5257 | 1.0553 | 0.3213 | 0.055* | |
C27 | 0.3602 (2) | 1.1030 (2) | 0.2811 (2) | 0.0466 (5) | |
H27 | 0.3784 | 1.1558 | 0.2356 | 0.056* | |
C28 | 0.2477 (2) | 1.0636 (2) | 0.3098 (2) | 0.0460 (5) | |
H28 | 0.1740 | 1.0871 | 0.2886 | 0.055* | |
C29 | 0.2570 (2) | 0.9892 (2) | 0.3760 (2) | 0.0466 (5) | |
C30 | 0.1559 (2) | 0.9238 (2) | 0.4151 (2) | 0.0466 (5) | |
H30 | 0.1089 | 0.9842 | 0.4519 | 0.056* | |
C31 | 0.1981 (2) | 0.8710 (2) | 0.5049 (2) | 0.0460 (5) | |
H31A | 0.2428 | 0.8090 | 0.4693 | 0.055* | |
H31B | 0.2523 | 0.9359 | 0.5648 | 0.055* | |
C32 | 0.1020 (2) | 0.8155 (2) | 0.5585 (2) | 0.0471 (5) | |
C33 | 0.1282 (2) | 0.7227 (2) | 0.6073 (2) | 0.0456 (5) | |
C34 | 0.0333 (2) | 0.6488 (2) | 0.6308 (2) | 0.0473 (5) | |
H34 | −0.0444 | 0.6555 | 0.6121 | 0.057* | |
C35 | 0.0545 (2) | 0.5648 (2) | 0.6823 (2) | 0.0460 (5) | |
H35 | −0.0090 | 0.5154 | 0.6980 | 0.055* | |
C36 | 0.1706 (2) | 0.5548 (2) | 0.7103 (2) | 0.0472 (5) | |
H36 | 0.1847 | 0.4986 | 0.7447 | 0.057* | |
C37 | 0.2654 (2) | 0.6287 (2) | 0.6868 (2) | 0.0463 (5) | |
H37 | 0.3431 | 0.6220 | 0.7055 | 0.056* | |
C38 | 0.2442 (2) | 0.7127 (2) | 0.6353 (2) | 0.0471 (5) | |
H38 | 0.3077 | 0.7622 | 0.6195 | 0.056* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Fe1 | 0.0459 (2) | 0.0459 (2) | 0.0457 (2) | 0.00927 (15) | 0.00572 (15) | 0.01579 (15) |
Fe2 | 0.0459 (2) | 0.0461 (2) | 0.0457 (2) | 0.00941 (15) | 0.00576 (15) | 0.01589 (15) |
S1 | 0.0465 (3) | 0.0458 (3) | 0.0463 (3) | 0.0091 (2) | 0.0065 (2) | 0.0157 (3) |
S2 | 0.0457 (3) | 0.0465 (3) | 0.0460 (3) | 0.0090 (2) | 0.0053 (2) | 0.0157 (3) |
O1 | 0.0460 (9) | 0.0478 (9) | 0.0467 (9) | 0.0095 (7) | 0.0067 (7) | 0.0168 (7) |
O2 | 0.0462 (9) | 0.0468 (9) | 0.0468 (9) | 0.0095 (7) | 0.0050 (7) | 0.0170 (7) |
C1 | 0.0490 (13) | 0.0464 (13) | 0.0475 (13) | 0.0107 (10) | 0.0088 (10) | 0.0190 (11) |
C2 | 0.0469 (13) | 0.0468 (13) | 0.0467 (13) | 0.0096 (10) | 0.0088 (10) | 0.0186 (10) |
C3 | 0.0475 (13) | 0.0492 (13) | 0.0473 (13) | 0.0106 (10) | 0.0096 (10) | 0.0203 (11) |
C4 | 0.0472 (13) | 0.0471 (13) | 0.0465 (13) | 0.0103 (10) | 0.0088 (10) | 0.0191 (11) |
C5 | 0.0470 (13) | 0.0464 (13) | 0.0475 (13) | 0.0088 (10) | 0.0074 (10) | 0.0181 (11) |
C6 | 0.0469 (13) | 0.0459 (13) | 0.0457 (13) | 0.0102 (10) | 0.0083 (10) | 0.0172 (10) |
C7 | 0.0452 (13) | 0.0472 (13) | 0.0461 (13) | 0.0085 (10) | 0.0086 (10) | 0.0173 (10) |
C8 | 0.0473 (13) | 0.0464 (13) | 0.0462 (13) | 0.0094 (10) | 0.0091 (10) | 0.0180 (10) |
C9 | 0.0462 (13) | 0.0477 (13) | 0.0471 (13) | 0.0083 (10) | 0.0080 (10) | 0.0190 (11) |
C10 | 0.0463 (13) | 0.0474 (13) | 0.0474 (13) | 0.0101 (10) | 0.0085 (10) | 0.0189 (11) |
C11 | 0.0474 (13) | 0.0475 (13) | 0.0473 (13) | 0.0094 (10) | 0.0090 (10) | 0.0188 (11) |
C12 | 0.0471 (13) | 0.0483 (13) | 0.0457 (13) | 0.0097 (10) | 0.0084 (10) | 0.0189 (11) |
C13 | 0.0478 (13) | 0.0471 (13) | 0.0474 (13) | 0.0093 (10) | 0.0091 (10) | 0.0192 (11) |
C14 | 0.0476 (13) | 0.0470 (13) | 0.0476 (13) | 0.0096 (10) | 0.0082 (10) | 0.0185 (11) |
C15 | 0.0478 (13) | 0.0481 (13) | 0.0465 (13) | 0.0086 (10) | 0.0081 (10) | 0.0177 (11) |
C16 | 0.0488 (13) | 0.0472 (13) | 0.0481 (13) | 0.0098 (10) | 0.0101 (11) | 0.0169 (11) |
C17 | 0.0481 (13) | 0.0453 (13) | 0.0476 (13) | 0.0097 (10) | 0.0101 (10) | 0.0186 (10) |
C18 | 0.0490 (13) | 0.0449 (13) | 0.0491 (13) | 0.0074 (10) | 0.0094 (10) | 0.0203 (11) |
C19 | 0.0480 (13) | 0.0491 (13) | 0.0472 (13) | 0.0090 (10) | 0.0085 (10) | 0.0189 (11) |
C20 | 0.0454 (13) | 0.0465 (13) | 0.0468 (13) | 0.0088 (10) | 0.0092 (10) | 0.0169 (10) |
C21 | 0.0455 (13) | 0.0464 (13) | 0.0470 (13) | 0.0093 (10) | 0.0092 (10) | 0.0173 (10) |
C22 | 0.0480 (13) | 0.0459 (13) | 0.0465 (13) | 0.0085 (10) | 0.0091 (10) | 0.0179 (10) |
C23 | 0.0484 (13) | 0.0480 (13) | 0.0461 (13) | 0.0098 (10) | 0.0093 (10) | 0.0179 (11) |
C24 | 0.0456 (13) | 0.0471 (13) | 0.0458 (13) | 0.0095 (10) | 0.0081 (10) | 0.0179 (10) |
C25 | 0.0470 (13) | 0.0471 (13) | 0.0450 (12) | 0.0094 (10) | 0.0089 (10) | 0.0170 (10) |
C26 | 0.0463 (13) | 0.0459 (13) | 0.0488 (13) | 0.0100 (10) | 0.0091 (10) | 0.0186 (11) |
C27 | 0.0462 (13) | 0.0469 (13) | 0.0486 (13) | 0.0085 (10) | 0.0081 (10) | 0.0189 (11) |
C28 | 0.0464 (13) | 0.0478 (13) | 0.0467 (13) | 0.0094 (10) | 0.0099 (10) | 0.0193 (11) |
C29 | 0.0478 (13) | 0.0482 (13) | 0.0459 (13) | 0.0104 (10) | 0.0084 (10) | 0.0182 (11) |
C30 | 0.0476 (13) | 0.0472 (13) | 0.0461 (13) | 0.0090 (10) | 0.0077 (10) | 0.0175 (11) |
C31 | 0.0476 (13) | 0.0457 (13) | 0.0464 (13) | 0.0090 (10) | 0.0088 (10) | 0.0177 (10) |
C32 | 0.0489 (13) | 0.0476 (13) | 0.0472 (13) | 0.0091 (11) | 0.0093 (10) | 0.0190 (11) |
C33 | 0.0446 (12) | 0.0471 (13) | 0.0468 (13) | 0.0096 (10) | 0.0085 (10) | 0.0179 (11) |
C34 | 0.0491 (13) | 0.0476 (13) | 0.0467 (13) | 0.0091 (10) | 0.0100 (10) | 0.0178 (11) |
C35 | 0.0476 (13) | 0.0465 (13) | 0.0461 (13) | 0.0097 (10) | 0.0086 (10) | 0.0179 (10) |
C36 | 0.0459 (13) | 0.0508 (13) | 0.0457 (13) | 0.0092 (10) | 0.0069 (10) | 0.0175 (11) |
C37 | 0.0466 (13) | 0.0471 (13) | 0.0474 (13) | 0.0089 (10) | 0.0086 (10) | 0.0187 (11) |
C38 | 0.0475 (13) | 0.0477 (13) | 0.0475 (13) | 0.0109 (10) | 0.0074 (10) | 0.0174 (11) |
Geometric parameters (Å, º) top
Fe1—C3 | 2.008 (3) | C13—C14 | 1.493 (3) |
Fe1—C7 | 2.037 (3) | C14—C19 | 1.390 (4) |
Fe1—C8 | 2.037 (3) | C14—C15 | 1.390 (3) |
Fe1—C6 | 2.0413 (10) | C15—C16 | 1.390 (4) |
Fe1—C1 | 2.045 (3) | C15—H15 | 0.9300 |
Fe1—C9 | 2.046 (3) | C16—C17 | 1.390 (4) |
Fe1—C5 | 2.053 (3) | C16—H16 | 0.9300 |
Fe1—C2 | 2.054 (3) | C17—C18 | 1.390 (3) |
Fe1—C10 | 2.055 (3) | C17—H17 | 0.9300 |
Fe1—C4 | 2.069 (3) | C18—C19 | 1.390 (3) |
Fe2—C22 | 1.993 (3) | C18—H18 | 0.9300 |
Fe2—C24 | 1.997 (3) | C19—H19 | 0.9300 |
Fe2—C20 | 2.009 (3) | C20—C24 | 1.364 (3) |
Fe2—C23 | 2.022 (3) | C20—C21 | 1.396 (3) |
Fe2—C28 | 2.024 (3) | C20—H20 | 0.9800 |
Fe2—C21 | 2.028 (3) | C21—C22 | 1.355 (4) |
Fe2—C29 | 2.031 (3) | C21—H21 | 0.9800 |
Fe2—C27 | 2.039 (3) | C22—C23 | 1.356 (3) |
Fe2—C25 | 2.042 (3) | C22—H22 | 0.9800 |
Fe2—C26 | 2.056 (3) | C23—C24 | 1.316 (4) |
S1—C11 | 1.865 (3) | C23—H23 | 0.9800 |
S1—S2 | 2.0189 (11) | C24—H24 | 0.9800 |
S2—C30 | 1.818 (3) | C25—C29 | 1.381 (3) |
O1—C13 | 1.204 (3) | C25—C26 | 1.417 (3) |
O2—C32 | 1.219 (3) | C25—H25 | 0.9800 |
C1—C2 | 1.395 (4) | C26—C27 | 1.413 (3) |
C1—C5 | 1.409 (4) | C26—H26 | 0.9800 |
C1—H1 | 0.9800 | C27—C28 | 1.410 (3) |
C2—C3 | 1.403 (3) | C27—H27 | 0.9800 |
C2—H2 | 0.9800 | C28—C29 | 1.401 (3) |
C3—C4 | 1.409 (4) | C28—H28 | 0.9800 |
C3—H3 | 0.9800 | C29—C30 | 1.487 (3) |
C4—C5 | 1.440 (3) | C30—C31 | 1.539 (3) |
C4—H4 | 0.9800 | C30—H30 | 0.9800 |
C5—H5 | 0.9800 | C31—C32 | 1.498 (3) |
C6—C7 | 1.400 (3) | C31—H31A | 0.9700 |
C6—C10 | 1.436 (3) | C31—H31B | 0.9700 |
C6—H6 | 0.9546 | C32—C33 | 1.478 (3) |
C7—C8 | 1.392 (3) | C33—C38 | 1.390 (3) |
C7—H7 | 0.9800 | C33—C34 | 1.390 (3) |
C8—C9 | 1.428 (4) | C34—C35 | 1.390 (3) |
C8—H8 | 0.9800 | C34—H34 | 0.9300 |
C9—C10 | 1.423 (3) | C35—C36 | 1.390 (4) |
C9—H9 | 0.9800 | C35—H35 | 0.9300 |
C10—C11 | 1.465 (4) | C36—C37 | 1.390 (3) |
C11—C12 | 1.505 (3) | C36—H36 | 0.9300 |
C11—H11 | 0.9800 | C37—C38 | 1.390 (3) |
C12—C13 | 1.510 (3) | C37—H37 | 0.9300 |
C12—H12A | 0.9700 | C38—H38 | 0.9300 |
C12—H12B | 0.9700 | | |
| | | |
C3—Fe1—C7 | 121.94 (11) | Fe1—C8—H8 | 125.4 |
C3—Fe1—C8 | 107.17 (11) | C10—C9—C8 | 108.3 (2) |
C7—Fe1—C8 | 39.96 (10) | C10—C9—Fe1 | 70.04 (14) |
C3—Fe1—C6 | 158.60 (10) | C8—C9—Fe1 | 69.20 (14) |
C7—Fe1—C6 | 40.15 (10) | C10—C9—H9 | 125.8 |
C8—Fe1—C6 | 66.72 (10) | C8—C9—H9 | 125.8 |
C3—Fe1—C1 | 66.59 (10) | Fe1—C9—H9 | 125.8 |
C7—Fe1—C1 | 120.48 (10) | C9—C10—C6 | 105.0 (2) |
C8—Fe1—C1 | 154.49 (10) | C9—C10—C11 | 125.9 (2) |
C6—Fe1—C1 | 109.49 (10) | C6—C10—C11 | 128.3 (2) |
C3—Fe1—C9 | 122.46 (10) | C9—C10—Fe1 | 69.36 (14) |
C7—Fe1—C9 | 68.50 (10) | C6—C10—Fe1 | 68.96 (11) |
C8—Fe1—C9 | 40.93 (10) | C11—C10—Fe1 | 133.99 (18) |
C6—Fe1—C9 | 67.40 (10) | C10—C11—C12 | 114.2 (2) |
C1—Fe1—C9 | 163.40 (10) | C10—C11—S1 | 105.90 (17) |
C3—Fe1—C5 | 67.66 (10) | C12—C11—S1 | 112.35 (17) |
C7—Fe1—C5 | 156.85 (10) | C10—C11—H11 | 108.1 |
C8—Fe1—C5 | 162.83 (10) | C12—C11—H11 | 108.1 |
C6—Fe1—C5 | 124.04 (10) | S1—C11—H11 | 108.1 |
C1—Fe1—C5 | 40.24 (10) | C11—C12—C13 | 113.4 (2) |
C9—Fe1—C5 | 126.77 (10) | C11—C12—H12A | 108.9 |
C3—Fe1—C2 | 40.40 (10) | C13—C12—H12A | 108.9 |
C7—Fe1—C2 | 104.55 (11) | C11—C12—H12B | 108.9 |
C8—Fe1—C2 | 119.21 (10) | C13—C12—H12B | 108.9 |
C6—Fe1—C2 | 122.87 (10) | H12A—C12—H12B | 107.7 |
C1—Fe1—C2 | 39.78 (10) | O1—C13—C14 | 121.2 (2) |
C9—Fe1—C2 | 155.99 (10) | O1—C13—C12 | 120.9 (2) |
C5—Fe1—C2 | 68.27 (10) | C14—C13—C12 | 117.9 (2) |
C3—Fe1—C10 | 158.32 (10) | C19—C14—C15 | 120.0 (2) |
C7—Fe1—C10 | 69.48 (10) | C19—C14—C13 | 122.7 (2) |
C8—Fe1—C10 | 68.76 (10) | C15—C14—C13 | 117.3 (2) |
C6—Fe1—C10 | 41.04 (10) | C14—C15—C16 | 120.0 (2) |
C1—Fe1—C10 | 126.23 (10) | C14—C15—H15 | 120.0 |
C9—Fe1—C10 | 40.61 (10) | C16—C15—H15 | 120.0 |
C5—Fe1—C10 | 109.60 (11) | C17—C16—C15 | 120.0 (2) |
C2—Fe1—C10 | 160.55 (10) | C17—C16—H16 | 120.0 |
C3—Fe1—C4 | 40.38 (10) | C15—C16—H16 | 120.0 |
C7—Fe1—C4 | 159.03 (10) | C16—C17—C18 | 120.0 (2) |
C8—Fe1—C4 | 124.64 (10) | C16—C17—H17 | 120.0 |
C6—Fe1—C4 | 159.90 (10) | C18—C17—H17 | 120.0 |
C1—Fe1—C4 | 67.78 (10) | C17—C18—C19 | 120.0 (2) |
C9—Fe1—C4 | 109.15 (10) | C17—C18—H18 | 120.0 |
C5—Fe1—C4 | 40.88 (10) | C19—C18—H18 | 120.0 |
C2—Fe1—C4 | 68.72 (10) | C14—C19—C18 | 120.0 (2) |
C10—Fe1—C4 | 123.24 (10) | C14—C19—H19 | 120.0 |
C22—Fe2—C24 | 66.17 (11) | C18—C19—H19 | 120.0 |
C22—Fe2—C20 | 67.10 (11) | C24—C20—C21 | 106.4 (2) |
C24—Fe2—C20 | 39.81 (10) | C24—C20—Fe2 | 69.64 (15) |
C22—Fe2—C23 | 39.46 (10) | C21—C20—Fe2 | 70.50 (15) |
C24—Fe2—C23 | 38.21 (10) | C24—C20—H20 | 126.8 |
C20—Fe2—C23 | 65.62 (11) | C21—C20—H20 | 126.8 |
C22—Fe2—C28 | 152.01 (10) | Fe2—C20—H20 | 126.8 |
C24—Fe2—C28 | 128.19 (10) | C22—C21—C20 | 107.1 (2) |
C20—Fe2—C28 | 107.36 (11) | C22—C21—Fe2 | 68.95 (15) |
C23—Fe2—C28 | 165.21 (10) | C20—C21—Fe2 | 69.04 (15) |
C22—Fe2—C21 | 39.36 (10) | C22—C21—H21 | 126.5 |
C24—Fe2—C21 | 66.59 (10) | C20—C21—H21 | 126.5 |
C20—Fe2—C21 | 40.45 (10) | Fe2—C21—H21 | 126.5 |
C23—Fe2—C21 | 65.54 (10) | C21—C22—C23 | 107.9 (2) |
C28—Fe2—C21 | 118.41 (11) | C21—C22—Fe2 | 71.69 (16) |
C22—Fe2—C29 | 120.21 (11) | C23—C22—Fe2 | 71.41 (16) |
C24—Fe2—C29 | 166.12 (10) | C21—C22—H22 | 126.0 |
C20—Fe2—C29 | 128.67 (10) | C23—C22—H22 | 126.0 |
C23—Fe2—C29 | 154.07 (10) | Fe2—C22—H22 | 126.0 |
C28—Fe2—C29 | 40.43 (10) | C24—C23—C22 | 109.3 (2) |
C21—Fe2—C29 | 109.70 (11) | C24—C23—Fe2 | 69.88 (16) |
C22—Fe2—C27 | 167.31 (10) | C22—C23—Fe2 | 69.13 (15) |
C24—Fe2—C27 | 106.93 (11) | C24—C23—H23 | 125.3 |
C20—Fe2—C27 | 115.10 (11) | C22—C23—H23 | 125.3 |
C23—Fe2—C27 | 128.72 (10) | Fe2—C23—H23 | 125.3 |
C28—Fe2—C27 | 40.61 (10) | C23—C24—C20 | 109.2 (2) |
C21—Fe2—C27 | 149.56 (10) | C23—C24—Fe2 | 71.91 (16) |
C29—Fe2—C27 | 69.06 (10) | C20—C24—Fe2 | 70.55 (15) |
C22—Fe2—C25 | 112.85 (11) | C23—C24—H24 | 125.4 |
C24—Fe2—C25 | 152.55 (10) | C20—C24—H24 | 125.4 |
C20—Fe2—C25 | 167.48 (10) | Fe2—C24—H24 | 125.4 |
C23—Fe2—C25 | 122.96 (11) | C29—C25—C26 | 109.8 (2) |
C28—Fe2—C25 | 66.43 (11) | C29—C25—Fe2 | 69.79 (15) |
C21—Fe2—C25 | 131.52 (10) | C26—C25—Fe2 | 70.33 (15) |
C29—Fe2—C25 | 39.63 (10) | C29—C25—H25 | 125.1 |
C27—Fe2—C25 | 67.94 (10) | C26—C25—H25 | 125.1 |
C22—Fe2—C26 | 131.98 (11) | Fe2—C25—H25 | 125.1 |
C24—Fe2—C26 | 118.03 (10) | C27—C26—C25 | 107.4 (2) |
C20—Fe2—C26 | 148.98 (10) | C27—C26—Fe2 | 69.17 (15) |
C23—Fe2—C26 | 111.59 (11) | C25—C26—Fe2 | 69.21 (14) |
C28—Fe2—C26 | 67.14 (10) | C27—C26—H26 | 126.3 |
C21—Fe2—C26 | 169.49 (10) | C25—C26—H26 | 126.3 |
C29—Fe2—C26 | 68.12 (10) | Fe2—C26—H26 | 126.3 |
C27—Fe2—C26 | 40.36 (10) | C28—C27—C26 | 106.1 (2) |
C25—Fe2—C26 | 40.46 (10) | C28—C27—Fe2 | 69.09 (15) |
C11—S1—S2 | 109.66 (9) | C26—C27—Fe2 | 70.47 (15) |
C30—S2—S1 | 106.68 (9) | C28—C27—H27 | 126.9 |
C2—C1—C5 | 110.6 (2) | C26—C27—H27 | 126.9 |
C2—C1—Fe1 | 70.48 (15) | Fe2—C27—H27 | 126.9 |
C5—C1—Fe1 | 70.19 (15) | C29—C28—C27 | 110.3 (2) |
C2—C1—H1 | 124.7 | C29—C28—Fe2 | 70.09 (15) |
C5—C1—H1 | 124.7 | C27—C28—Fe2 | 70.29 (15) |
Fe1—C1—H1 | 124.7 | C29—C28—H28 | 124.8 |
C1—C2—C3 | 105.4 (2) | C27—C28—H28 | 124.8 |
C1—C2—Fe1 | 69.74 (15) | Fe2—C28—H28 | 124.8 |
C3—C2—Fe1 | 68.05 (14) | C25—C29—C28 | 106.3 (2) |
C1—C2—H2 | 127.3 | C25—C29—C30 | 127.6 (2) |
C3—C2—H2 | 127.3 | C28—C29—C30 | 125.6 (2) |
Fe1—C2—H2 | 127.3 | C25—C29—Fe2 | 70.58 (15) |
C2—C3—C4 | 111.7 (2) | C28—C29—Fe2 | 69.48 (15) |
C2—C3—Fe1 | 71.55 (15) | C30—C29—Fe2 | 130.44 (18) |
C4—C3—Fe1 | 72.13 (15) | C29—C30—C31 | 112.2 (2) |
C2—C3—H3 | 124.1 | C29—C30—S2 | 112.55 (18) |
C4—C3—H3 | 124.1 | C31—C30—S2 | 110.55 (18) |
Fe1—C3—H3 | 124.1 | C29—C30—H30 | 107.1 |
C3—C4—C5 | 105.1 (2) | C31—C30—H30 | 107.1 |
C3—C4—Fe1 | 67.49 (15) | S2—C30—H30 | 107.1 |
C5—C4—Fe1 | 68.94 (14) | C32—C31—C30 | 115.8 (2) |
C3—C4—H4 | 127.4 | C32—C31—H31A | 108.3 |
C5—C4—H4 | 127.4 | C30—C31—H31A | 108.3 |
Fe1—C4—H4 | 127.4 | C32—C31—H31B | 108.3 |
C1—C5—C4 | 107.2 (2) | C30—C31—H31B | 108.3 |
C1—C5—Fe1 | 69.57 (15) | H31A—C31—H31B | 107.4 |
C4—C5—Fe1 | 70.18 (15) | O2—C32—C33 | 121.7 (2) |
C1—C5—H5 | 126.4 | O2—C32—C31 | 120.55 (19) |
C4—C5—H5 | 126.4 | C33—C32—C31 | 117.7 (2) |
Fe1—C5—H5 | 126.4 | C38—C33—C34 | 120.0 (2) |
C7—C6—C10 | 110.61 (19) | C38—C33—C32 | 121.7 (2) |
C7—C6—Fe1 | 69.75 (11) | C34—C33—C32 | 118.2 (2) |
C10—C6—Fe1 | 70.00 (11) | C35—C34—C33 | 120.0 (2) |
C7—C6—H6 | 124.3 | C35—C34—H34 | 120.0 |
C10—C6—H6 | 124.9 | C33—C34—H34 | 120.0 |
Fe1—C6—H6 | 123.2 | C36—C35—C34 | 120.0 (2) |
C8—C7—C6 | 106.9 (2) | C36—C35—H35 | 120.0 |
C8—C7—Fe1 | 70.04 (15) | C34—C35—H35 | 120.0 |
C6—C7—Fe1 | 70.10 (12) | C35—C36—C37 | 120.0 (2) |
C8—C7—H7 | 126.5 | C35—C36—H36 | 120.0 |
C6—C7—H7 | 126.5 | C37—C36—H36 | 120.0 |
Fe1—C7—H7 | 126.5 | C38—C37—C36 | 120.0 (2) |
C7—C8—C9 | 109.2 (2) | C38—C37—H37 | 120.0 |
C7—C8—Fe1 | 70.00 (15) | C36—C37—H37 | 120.0 |
C9—C8—Fe1 | 69.87 (14) | C37—C38—C33 | 120.0 (2) |
C7—C8—H8 | 125.4 | C37—C38—H38 | 120.0 |
C9—C8—H8 | 125.4 | C33—C38—H38 | 120.0 |
| | | |
C11—S1—S2—C30 | −86.69 (13) | C22—Fe2—C20—C24 | 79.73 (16) |
C3—Fe1—C1—C2 | −39.02 (15) | C23—Fe2—C20—C24 | 36.52 (15) |
C7—Fe1—C1—C2 | 75.44 (18) | C28—Fe2—C20—C24 | −129.54 (15) |
C8—Fe1—C1—C2 | 41.7 (3) | C21—Fe2—C20—C24 | 116.8 (2) |
C6—Fe1—C1—C2 | 118.34 (16) | C29—Fe2—C20—C24 | −169.07 (15) |
C9—Fe1—C1—C2 | −165.5 (3) | C27—Fe2—C20—C24 | −86.58 (17) |
C5—Fe1—C1—C2 | −121.6 (2) | C25—Fe2—C20—C24 | 172.1 (4) |
C10—Fe1—C1—C2 | 161.25 (15) | C26—Fe2—C20—C24 | −55.2 (3) |
C4—Fe1—C1—C2 | −82.98 (16) | C22—Fe2—C20—C21 | −37.05 (15) |
C3—Fe1—C1—C5 | 82.56 (16) | C24—Fe2—C20—C21 | −116.8 (2) |
C7—Fe1—C1—C5 | −162.97 (15) | C23—Fe2—C20—C21 | −80.27 (16) |
C8—Fe1—C1—C5 | 163.3 (2) | C28—Fe2—C20—C21 | 113.68 (16) |
C6—Fe1—C1—C5 | −120.07 (15) | C29—Fe2—C20—C21 | 74.15 (19) |
C9—Fe1—C1—C5 | −43.9 (4) | C27—Fe2—C20—C21 | 156.64 (15) |
C2—Fe1—C1—C5 | 121.6 (2) | C25—Fe2—C20—C21 | 55.3 (5) |
C10—Fe1—C1—C5 | −77.17 (18) | C26—Fe2—C20—C21 | −171.99 (19) |
C4—Fe1—C1—C5 | 38.60 (15) | C24—C20—C21—C22 | −2.1 (3) |
C5—C1—C2—C3 | 0.2 (3) | Fe2—C20—C21—C22 | 58.68 (18) |
Fe1—C1—C2—C3 | 59.03 (17) | C24—C20—C21—Fe2 | −60.74 (18) |
C5—C1—C2—Fe1 | −58.86 (18) | C24—Fe2—C21—C22 | −80.42 (16) |
C3—Fe1—C2—C1 | 116.9 (2) | C20—Fe2—C21—C22 | −118.9 (2) |
C7—Fe1—C2—C1 | −120.48 (16) | C23—Fe2—C21—C22 | −38.48 (15) |
C8—Fe1—C2—C1 | −160.83 (15) | C28—Fe2—C21—C22 | 157.45 (15) |
C6—Fe1—C2—C1 | −81.06 (18) | C29—Fe2—C21—C22 | 113.97 (16) |
C9—Fe1—C2—C1 | 169.9 (2) | C27—Fe2—C21—C22 | −164.08 (19) |
C5—Fe1—C2—C1 | 36.32 (15) | C25—Fe2—C21—C22 | 74.83 (19) |
C10—Fe1—C2—C1 | −51.2 (4) | C26—Fe2—C21—C22 | 37.9 (6) |
C4—Fe1—C2—C1 | 80.42 (16) | C22—Fe2—C21—C20 | 118.9 (2) |
C7—Fe1—C2—C3 | 122.58 (16) | C24—Fe2—C21—C20 | 38.53 (15) |
C8—Fe1—C2—C3 | 82.23 (17) | C23—Fe2—C21—C20 | 80.47 (16) |
C6—Fe1—C2—C3 | 161.99 (15) | C28—Fe2—C21—C20 | −83.60 (17) |
C1—Fe1—C2—C3 | −116.9 (2) | C29—Fe2—C21—C20 | −127.08 (16) |
C9—Fe1—C2—C3 | 53.0 (3) | C27—Fe2—C21—C20 | −45.1 (3) |
C5—Fe1—C2—C3 | −80.62 (16) | C25—Fe2—C21—C20 | −166.22 (15) |
C10—Fe1—C2—C3 | −168.1 (3) | C26—Fe2—C21—C20 | 156.8 (5) |
C4—Fe1—C2—C3 | −36.52 (15) | C20—C21—C22—C23 | 3.9 (3) |
C1—C2—C3—C4 | 1.1 (3) | Fe2—C21—C22—C23 | 62.61 (19) |
Fe1—C2—C3—C4 | 61.26 (18) | C20—C21—C22—Fe2 | −58.74 (18) |
C1—C2—C3—Fe1 | −60.15 (17) | C24—Fe2—C22—C21 | 81.58 (16) |
C7—Fe1—C3—C2 | −73.99 (18) | C20—Fe2—C22—C21 | 38.05 (15) |
C8—Fe1—C3—C2 | −115.15 (16) | C23—Fe2—C22—C21 | 117.0 (2) |
C6—Fe1—C3—C2 | −45.3 (3) | C28—Fe2—C22—C21 | −45.9 (3) |
C1—Fe1—C3—C2 | 38.43 (15) | C29—Fe2—C22—C21 | −84.56 (17) |
C9—Fe1—C3—C2 | −157.36 (15) | C27—Fe2—C22—C21 | 140.8 (4) |
C5—Fe1—C3—C2 | 82.26 (16) | C25—Fe2—C22—C21 | −128.36 (16) |
C10—Fe1—C3—C2 | 169.3 (2) | C26—Fe2—C22—C21 | −171.34 (15) |
C4—Fe1—C3—C2 | 121.1 (2) | C24—Fe2—C22—C23 | −35.40 (15) |
C7—Fe1—C3—C4 | 164.88 (14) | C20—Fe2—C22—C23 | −78.93 (16) |
C8—Fe1—C3—C4 | 123.71 (15) | C28—Fe2—C22—C23 | −162.9 (2) |
C6—Fe1—C3—C4 | −166.5 (2) | C21—Fe2—C22—C23 | −117.0 (2) |
C1—Fe1—C3—C4 | −82.70 (16) | C29—Fe2—C22—C23 | 158.45 (15) |
C9—Fe1—C3—C4 | 81.50 (17) | C27—Fe2—C22—C23 | 23.8 (5) |
C5—Fe1—C3—C4 | −38.87 (15) | C25—Fe2—C22—C23 | 114.66 (16) |
C2—Fe1—C3—C4 | −121.1 (2) | C26—Fe2—C22—C23 | 71.7 (2) |
C10—Fe1—C3—C4 | 48.2 (3) | C21—C22—C23—C24 | −4.3 (3) |
C2—C3—C4—C5 | −1.9 (3) | Fe2—C22—C23—C24 | 58.45 (19) |
Fe1—C3—C4—C5 | 59.02 (17) | C21—C22—C23—Fe2 | −62.78 (19) |
C2—C3—C4—Fe1 | −60.92 (18) | C22—Fe2—C23—C24 | −121.0 (2) |
C7—Fe1—C4—C3 | −38.2 (3) | C20—Fe2—C23—C24 | −38.02 (15) |
C8—Fe1—C4—C3 | −75.01 (18) | C28—Fe2—C23—C24 | 26.3 (5) |
C6—Fe1—C4—C3 | 165.6 (3) | C21—Fe2—C23—C24 | −82.65 (17) |
C1—Fe1—C4—C3 | 79.50 (16) | C29—Fe2—C23—C24 | −167.6 (2) |
C9—Fe1—C4—C3 | −117.95 (15) | C27—Fe2—C23—C24 | 65.5 (2) |
C5—Fe1—C4—C3 | 117.5 (2) | C25—Fe2—C23—C24 | 152.39 (15) |
C2—Fe1—C4—C3 | 36.54 (15) | C26—Fe2—C23—C24 | 108.34 (16) |
C10—Fe1—C4—C3 | −160.79 (14) | C24—Fe2—C23—C22 | 121.0 (2) |
C3—Fe1—C4—C5 | −117.5 (2) | C20—Fe2—C23—C22 | 83.01 (17) |
C7—Fe1—C4—C5 | −155.7 (3) | C28—Fe2—C23—C22 | 147.3 (4) |
C8—Fe1—C4—C5 | 167.48 (14) | C21—Fe2—C23—C22 | 38.38 (15) |
C6—Fe1—C4—C5 | 48.1 (3) | C29—Fe2—C23—C22 | −46.5 (3) |
C1—Fe1—C4—C5 | −38.01 (15) | C27—Fe2—C23—C22 | −173.48 (15) |
C9—Fe1—C4—C5 | 124.54 (15) | C25—Fe2—C23—C22 | −86.57 (18) |
C2—Fe1—C4—C5 | −80.97 (16) | C26—Fe2—C23—C22 | −130.63 (16) |
C10—Fe1—C4—C5 | 81.70 (17) | C22—C23—C24—C20 | 3.0 (3) |
C2—C1—C5—C4 | −1.3 (3) | Fe2—C23—C24—C20 | 61.02 (19) |
Fe1—C1—C5—C4 | −60.36 (17) | C22—C23—C24—Fe2 | −58.00 (19) |
C2—C1—C5—Fe1 | 59.04 (18) | C21—C20—C24—C23 | −0.6 (3) |
C3—C4—C5—C1 | 1.9 (3) | Fe2—C20—C24—C23 | −61.88 (19) |
Fe1—C4—C5—C1 | 59.98 (17) | C21—C20—C24—Fe2 | 61.31 (18) |
C3—C4—C5—Fe1 | −58.07 (17) | C22—Fe2—C24—C23 | 36.53 (16) |
C3—Fe1—C5—C1 | −79.66 (16) | C20—Fe2—C24—C23 | 118.8 (2) |
C7—Fe1—C5—C1 | 39.9 (3) | C28—Fe2—C24—C23 | −171.73 (15) |
C8—Fe1—C5—C1 | −155.2 (3) | C21—Fe2—C24—C23 | 79.67 (17) |
C6—Fe1—C5—C1 | 79.92 (18) | C29—Fe2—C24—C23 | 156.9 (4) |
C9—Fe1—C5—C1 | 165.67 (15) | C27—Fe2—C24—C23 | −132.10 (16) |
C2—Fe1—C5—C1 | −35.92 (15) | C25—Fe2—C24—C23 | −57.5 (3) |
C10—Fe1—C5—C1 | 123.40 (15) | C26—Fe2—C24—C23 | −89.85 (17) |
C4—Fe1—C5—C1 | −118.1 (2) | C22—Fe2—C24—C20 | −82.27 (17) |
C3—Fe1—C5—C4 | 38.40 (15) | C23—Fe2—C24—C20 | −118.8 (2) |
C7—Fe1—C5—C4 | 158.0 (2) | C28—Fe2—C24—C20 | 69.46 (19) |
C8—Fe1—C5—C4 | −37.2 (4) | C21—Fe2—C24—C20 | −39.14 (15) |
C6—Fe1—C5—C4 | −162.02 (14) | C29—Fe2—C24—C20 | 38.1 (5) |
C1—Fe1—C5—C4 | 118.1 (2) | C27—Fe2—C24—C20 | 109.10 (16) |
C9—Fe1—C5—C4 | −76.26 (18) | C25—Fe2—C24—C20 | −176.3 (2) |
C2—Fe1—C5—C4 | 82.14 (16) | C26—Fe2—C24—C20 | 151.35 (15) |
C10—Fe1—C5—C4 | −118.54 (15) | C22—Fe2—C25—C29 | 110.32 (16) |
C3—Fe1—C6—C7 | −39.1 (3) | C24—Fe2—C25—C29 | −167.7 (2) |
C8—Fe1—C6—C7 | 38.36 (15) | C20—Fe2—C25—C29 | 23.2 (5) |
C1—Fe1—C6—C7 | −114.51 (15) | C23—Fe2—C25—C29 | 153.83 (15) |
C9—Fe1—C6—C7 | 82.98 (16) | C28—Fe2—C25—C29 | −39.18 (15) |
C5—Fe1—C6—C7 | −156.94 (15) | C21—Fe2—C25—C29 | 68.70 (19) |
C2—Fe1—C6—C7 | −72.40 (17) | C27—Fe2—C25—C29 | −83.38 (16) |
C10—Fe1—C6—C7 | 122.2 (2) | C26—Fe2—C25—C29 | −121.0 (2) |
C4—Fe1—C6—C7 | 167.0 (3) | C22—Fe2—C25—C26 | −128.64 (15) |
C3—Fe1—C6—C10 | −161.4 (2) | C24—Fe2—C25—C26 | −46.7 (3) |
C7—Fe1—C6—C10 | −122.2 (2) | C20—Fe2—C25—C26 | 144.3 (4) |
C8—Fe1—C6—C10 | −83.89 (16) | C23—Fe2—C25—C26 | −85.14 (17) |
C1—Fe1—C6—C10 | 123.25 (15) | C28—Fe2—C25—C26 | 81.86 (16) |
C9—Fe1—C6—C10 | −39.27 (14) | C21—Fe2—C25—C26 | −170.27 (15) |
C5—Fe1—C6—C10 | 80.82 (17) | C29—Fe2—C25—C26 | 121.0 (2) |
C2—Fe1—C6—C10 | 165.35 (14) | C27—Fe2—C25—C26 | 37.65 (15) |
C4—Fe1—C6—C10 | 44.8 (3) | C29—C25—C26—C27 | −0.1 (3) |
C10—C6—C7—C8 | −2.6 (3) | Fe2—C25—C26—C27 | −58.86 (18) |
Fe1—C6—C7—C8 | −60.69 (18) | C29—C25—C26—Fe2 | 58.74 (19) |
C10—C6—C7—Fe1 | 58.11 (15) | C22—Fe2—C26—C27 | −165.43 (15) |
C3—Fe1—C7—C8 | −78.32 (18) | C24—Fe2—C26—C27 | −83.28 (17) |
C6—Fe1—C7—C8 | 117.4 (2) | C20—Fe2—C26—C27 | −46.7 (3) |
C1—Fe1—C7—C8 | −158.15 (15) | C23—Fe2—C26—C27 | −124.97 (15) |
C9—Fe1—C7—C8 | 37.42 (15) | C28—Fe2—C26—C27 | 39.10 (15) |
C5—Fe1—C7—C8 | 173.1 (2) | C21—Fe2—C26—C27 | 163.0 (5) |
C2—Fe1—C7—C8 | −118.38 (16) | C29—Fe2—C26—C27 | 82.98 (16) |
C10—Fe1—C7—C8 | 81.05 (16) | C25—Fe2—C26—C27 | 119.1 (2) |
C4—Fe1—C7—C8 | −50.1 (3) | C22—Fe2—C26—C25 | 75.52 (19) |
C3—Fe1—C7—C6 | 164.26 (14) | C24—Fe2—C26—C25 | 157.66 (15) |
C8—Fe1—C7—C6 | −117.4 (2) | C20—Fe2—C26—C25 | −165.78 (19) |
C1—Fe1—C7—C6 | 84.42 (17) | C23—Fe2—C26—C25 | 115.97 (16) |
C9—Fe1—C7—C6 | −80.00 (16) | C28—Fe2—C26—C25 | −79.96 (16) |
C5—Fe1—C7—C6 | 55.7 (3) | C21—Fe2—C26—C25 | 43.9 (6) |
C2—Fe1—C7—C6 | 124.20 (15) | C29—Fe2—C26—C25 | −36.08 (15) |
C10—Fe1—C7—C6 | −36.37 (15) | C27—Fe2—C26—C25 | −119.1 (2) |
C4—Fe1—C7—C6 | −167.6 (3) | C25—C26—C27—C28 | −1.3 (3) |
C6—C7—C8—C9 | 1.7 (3) | Fe2—C26—C27—C28 | −60.23 (18) |
Fe1—C7—C8—C9 | −59.07 (18) | C25—C26—C27—Fe2 | 58.89 (18) |
C6—C7—C8—Fe1 | 60.73 (16) | C22—Fe2—C27—C28 | 175.2 (4) |
C3—Fe1—C8—C7 | 119.57 (16) | C24—Fe2—C27—C28 | −129.62 (15) |
C6—Fe1—C8—C7 | −38.54 (15) | C20—Fe2—C27—C28 | −87.70 (16) |
C1—Fe1—C8—C7 | 48.1 (3) | C23—Fe2—C27—C28 | −165.65 (15) |
C9—Fe1—C8—C7 | −120.3 (2) | C21—Fe2—C27—C28 | −57.2 (3) |
C5—Fe1—C8—C7 | −170.8 (3) | C29—Fe2—C27—C28 | 36.32 (15) |
C2—Fe1—C8—C7 | 77.34 (17) | C25—Fe2—C27—C28 | 79.04 (16) |
C10—Fe1—C8—C7 | −83.00 (16) | C26—Fe2—C27—C28 | 116.8 (2) |
C4—Fe1—C8—C7 | 160.49 (15) | C22—Fe2—C27—C26 | 58.4 (5) |
C3—Fe1—C8—C9 | −120.08 (15) | C24—Fe2—C27—C26 | 113.61 (15) |
C7—Fe1—C8—C9 | 120.3 (2) | C20—Fe2—C27—C26 | 155.52 (15) |
C6—Fe1—C8—C9 | 81.81 (16) | C23—Fe2—C27—C26 | 77.58 (18) |
C1—Fe1—C8—C9 | 168.5 (2) | C28—Fe2—C27—C26 | −116.8 (2) |
C5—Fe1—C8—C9 | −50.4 (4) | C21—Fe2—C27—C26 | −173.96 (18) |
C2—Fe1—C8—C9 | −162.32 (14) | C29—Fe2—C27—C26 | −80.45 (16) |
C10—Fe1—C8—C9 | 37.34 (15) | C25—Fe2—C27—C26 | −37.74 (15) |
C4—Fe1—C8—C9 | −79.16 (18) | C26—C27—C28—C29 | 2.4 (3) |
C7—C8—C9—C10 | −0.2 (3) | Fe2—C27—C28—C29 | −58.77 (19) |
Fe1—C8—C9—C10 | −59.31 (18) | C26—C27—C28—Fe2 | 61.13 (18) |
C7—C8—C9—Fe1 | 59.15 (18) | C22—Fe2—C28—C29 | −56.3 (3) |
C3—Fe1—C9—C10 | −161.82 (15) | C24—Fe2—C28—C29 | −168.90 (15) |
C7—Fe1—C9—C10 | 83.14 (16) | C20—Fe2—C28—C29 | −129.98 (15) |
C8—Fe1—C9—C10 | 119.7 (2) | C23—Fe2—C28—C29 | 170.7 (4) |
C6—Fe1—C9—C10 | 39.68 (15) | C21—Fe2—C28—C29 | −87.49 (17) |
C1—Fe1—C9—C10 | −42.8 (4) | C27—Fe2—C28—C29 | 121.5 (2) |
C5—Fe1—C9—C10 | −76.80 (18) | C25—Fe2—C28—C29 | 38.41 (15) |
C2—Fe1—C9—C10 | 160.4 (2) | C26—Fe2—C28—C29 | 82.60 (16) |
C4—Fe1—C9—C10 | −119.10 (15) | C22—Fe2—C28—C27 | −177.7 (2) |
C3—Fe1—C9—C8 | 78.48 (18) | C24—Fe2—C28—C27 | 69.63 (19) |
C7—Fe1—C9—C8 | −36.57 (15) | C20—Fe2—C28—C27 | 108.55 (16) |
C6—Fe1—C9—C8 | −80.02 (16) | C23—Fe2—C28—C27 | 49.2 (5) |
C1—Fe1—C9—C8 | −162.5 (3) | C21—Fe2—C28—C27 | 151.04 (15) |
C5—Fe1—C9—C8 | 163.49 (15) | C29—Fe2—C28—C27 | −121.5 (2) |
C2—Fe1—C9—C8 | 40.7 (3) | C25—Fe2—C28—C27 | −83.06 (16) |
C10—Fe1—C9—C8 | −119.7 (2) | C26—Fe2—C28—C27 | −38.87 (15) |
C4—Fe1—C9—C8 | 121.19 (15) | C26—C25—C29—C28 | 1.6 (3) |
C8—C9—C10—C6 | −1.4 (3) | Fe2—C25—C29—C28 | 60.62 (18) |
Fe1—C9—C10—C6 | −60.15 (15) | C26—C25—C29—C30 | 174.3 (2) |
C8—C9—C10—C11 | −171.2 (2) | Fe2—C25—C29—C30 | −126.6 (3) |
Fe1—C9—C10—C11 | 130.1 (3) | C26—C25—C29—Fe2 | −59.06 (18) |
C8—C9—C10—Fe1 | 58.79 (17) | C27—C28—C29—C25 | −2.4 (3) |
C7—C6—C10—C9 | 2.4 (3) | Fe2—C28—C29—C25 | −61.34 (18) |
Fe1—C6—C10—C9 | 60.41 (17) | C27—C28—C29—C30 | −175.4 (2) |
C7—C6—C10—C11 | 171.9 (2) | Fe2—C28—C29—C30 | 125.7 (3) |
Fe1—C6—C10—C11 | −130.1 (3) | C27—C28—C29—Fe2 | 58.90 (19) |
C7—C6—C10—Fe1 | −57.97 (15) | C22—Fe2—C29—C25 | −90.07 (17) |
C3—Fe1—C10—C9 | 45.5 (3) | C24—Fe2—C29—C25 | 155.9 (4) |
C7—Fe1—C10—C9 | −80.52 (16) | C20—Fe2—C29—C25 | −173.71 (15) |
C8—Fe1—C10—C9 | −37.63 (15) | C23—Fe2—C29—C25 | −57.8 (3) |
C6—Fe1—C10—C9 | −116.1 (2) | C28—Fe2—C29—C25 | 116.8 (2) |
C1—Fe1—C10—C9 | 166.08 (15) | C21—Fe2—C29—C25 | −132.19 (15) |
C5—Fe1—C10—C9 | 124.13 (15) | C27—Fe2—C29—C25 | 80.30 (16) |
C2—Fe1—C10—C9 | −155.8 (3) | C26—Fe2—C29—C25 | 36.81 (15) |
C4—Fe1—C10—C9 | 80.69 (17) | C22—Fe2—C29—C28 | 153.15 (15) |
C3—Fe1—C10—C6 | 161.6 (2) | C24—Fe2—C29—C28 | 39.1 (5) |
C7—Fe1—C10—C6 | 35.61 (14) | C20—Fe2—C29—C28 | 69.51 (19) |
C8—Fe1—C10—C6 | 78.51 (15) | C23—Fe2—C29—C28 | −174.6 (2) |
C1—Fe1—C10—C6 | −77.78 (17) | C21—Fe2—C29—C28 | 111.03 (16) |
C9—Fe1—C10—C6 | 116.1 (2) | C27—Fe2—C29—C28 | −36.48 (15) |
C5—Fe1—C10—C6 | −119.74 (15) | C25—Fe2—C29—C28 | −116.8 (2) |
C2—Fe1—C10—C6 | −39.6 (4) | C26—Fe2—C29—C28 | −79.97 (16) |
C4—Fe1—C10—C6 | −163.17 (14) | C22—Fe2—C29—C30 | 33.3 (3) |
C3—Fe1—C10—C11 | −75.0 (4) | C24—Fe2—C29—C30 | −80.7 (5) |
C7—Fe1—C10—C11 | 159.0 (3) | C20—Fe2—C29—C30 | −50.3 (3) |
C8—Fe1—C10—C11 | −158.1 (3) | C23—Fe2—C29—C30 | 65.6 (4) |
C6—Fe1—C10—C11 | 123.4 (3) | C28—Fe2—C29—C30 | −119.8 (3) |
C1—Fe1—C10—C11 | 45.6 (3) | C21—Fe2—C29—C30 | −8.8 (3) |
C9—Fe1—C10—C11 | −120.4 (3) | C27—Fe2—C29—C30 | −156.3 (3) |
C5—Fe1—C10—C11 | 3.7 (3) | C25—Fe2—C29—C30 | 123.4 (3) |
C2—Fe1—C10—C11 | 83.8 (4) | C26—Fe2—C29—C30 | 160.2 (3) |
C4—Fe1—C10—C11 | −39.7 (3) | C25—C29—C30—C31 | 19.7 (4) |
C9—C10—C11—C12 | 91.9 (3) | C28—C29—C30—C31 | −168.8 (2) |
C6—C10—C11—C12 | −75.5 (3) | Fe2—C29—C30—C31 | −76.3 (3) |
Fe1—C10—C11—C12 | −172.78 (19) | C25—C29—C30—S2 | −105.7 (3) |
C9—C10—C11—S1 | −144.0 (2) | C28—C29—C30—S2 | 65.8 (3) |
C6—C10—C11—S1 | 48.6 (3) | Fe2—C29—C30—S2 | 158.26 (15) |
Fe1—C10—C11—S1 | −48.6 (3) | S1—S2—C30—C29 | 72.71 (19) |
S2—S1—C11—C10 | −150.97 (15) | S1—S2—C30—C31 | −53.59 (18) |
S2—S1—C11—C12 | −25.7 (2) | C29—C30—C31—C32 | 173.5 (2) |
C10—C11—C12—C13 | −79.5 (3) | S2—C30—C31—C32 | −59.9 (3) |
S1—C11—C12—C13 | 159.88 (18) | C30—C31—C32—O2 | −24.4 (4) |
C11—C12—C13—O1 | −8.6 (4) | C30—C31—C32—C33 | 156.0 (2) |
C11—C12—C13—C14 | 173.0 (2) | O2—C32—C33—C38 | −160.2 (2) |
O1—C13—C14—C19 | 176.4 (2) | C31—C32—C33—C38 | 19.5 (4) |
C12—C13—C14—C19 | −5.2 (4) | O2—C32—C33—C34 | 16.3 (4) |
O1—C13—C14—C15 | −5.6 (4) | C31—C32—C33—C34 | −164.0 (2) |
C12—C13—C14—C15 | 172.8 (2) | C38—C33—C34—C35 | 0.0 (4) |
C19—C14—C15—C16 | 0.0 (4) | C32—C33—C34—C35 | −176.6 (2) |
C13—C14—C15—C16 | −178.0 (2) | C33—C34—C35—C36 | 0.0 (4) |
C14—C15—C16—C17 | 0.0 (4) | C34—C35—C36—C37 | 0.0 (4) |
C15—C16—C17—C18 | 0.0 (4) | C35—C36—C37—C38 | 0.0 (4) |
C16—C17—C18—C19 | 0.0 (4) | C36—C37—C38—C33 | 0.0 (4) |
C15—C14—C19—C18 | 0.0 (4) | C34—C33—C38—C37 | 0.0 (4) |
C13—C14—C19—C18 | 177.9 (2) | C32—C33—C38—C37 | 176.5 (2) |
C17—C18—C19—C14 | 0.0 (4) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C12—H12A···S2 | 0.97 | 2.60 | 3.240 (3) | 124 |
C31—H31A···S1 | 0.97 | 2.84 | 3.337 (3) | 113 |
C35—H35···S1i | 0.93 | 2.79 | 3.692 (3) | 163 |
C7—H7···S2ii | 0.98 | 2.91 | 3.708 (3) | 139 |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x, −y+1, −z. |