Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806018058/hg2037sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806018058/hg20373sup2.hkl |
CCDC reference: 610800
Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: SET4 (Boer et al., 1984); data reduction: MolEN (Enraf–Nonius, 1990); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1990); software used to prepare material for publication: SHELXL97.
[Fe4(C11H14NS)2(CO)10] | F(000) = 3600 |
Mr = 888.08 | Dx = 1.676 Mg m−3 |
Orthorhombic, Pbca | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ac 2ab | Cell parameters from 25 reflections |
a = 21.924 (4) Å | θ = 12.4–21.0° |
b = 13.520 (2) Å | µ = 1.79 mm−1 |
c = 23.743 (4) Å | T = 213 K |
V = 7038 (2) Å3 | Cuboid, red–brown |
Z = 8 | 0.2 × 0.2 × 0.07 mm |
Enraf–Nonius CAD-4 diffractometer | 3568 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.069 |
Graphite monochromator | θmax = 26.5°, θmin = 2.0° |
ω/2θ scans | h = −1→27 |
Absorption correction: ψ scan (North et al., 1968) | k = −1→16 |
Tmin = 0.725, Tmax = 0.886 | l = −29→1 |
8715 measured reflections | 3 standard reflections every 60 min |
7277 independent reflections | intensity decay: 0.5% |
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)] = 0.066 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.136 | H-atom parameters constrained |
S = 0.99 | w = 1/[σ2(Fo2) + (0.0291P)2] where P = (Fo2 + 2Fc2)/3 |
7277 reflections | (Δ/σ)max < 0.001 |
452 parameters | Δρmax = 0.53 e Å−3 |
0 restraints | Δρmin = −0.56 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
Fe1 | 0.08773 (4) | 0.34052 (9) | 0.24017 (4) | 0.0250 (2) | |
Fe2 | 0.11528 (4) | 0.34229 (8) | 0.34210 (4) | 0.0189 (2) | |
Fe3 | 0.17301 (4) | 0.34180 (8) | 0.43594 (4) | 0.0190 (2) | |
Fe4 | 0.20726 (4) | 0.33514 (8) | 0.53550 (4) | 0.0246 (2) | |
S2 | 0.17070 (9) | 0.59692 (14) | 0.32700 (9) | 0.0327 (5) | |
C1 | 0.0747 (3) | 0.5554 (6) | 0.5063 (3) | 0.035 (2) | |
H1 | 0.0393 | 0.5903 | 0.5165 | 0.053* | |
C2 | 0.0924 (3) | 0.4723 (6) | 0.5319 (3) | 0.0345 (19) | |
H2 | 0.0698 | 0.4410 | 0.5604 | 0.052* | |
C3 | 0.1503 (3) | 0.4355 (5) | 0.5110 (3) | 0.0259 (18) | |
C4 | 0.1716 (3) | 0.4952 (5) | 0.4679 (3) | 0.0228 (16) | |
C5 | 0.2292 (3) | 0.4699 (5) | 0.4447 (3) | 0.0176 (15) | |
H5 | 0.2476 | 0.5037 | 0.4146 | 0.05 (2)* | |
N1 | 0.2545 (2) | 0.3911 (4) | 0.4712 (2) | 0.0171 (12) | |
C6 | 0.3199 (3) | 0.3646 (5) | 0.4596 (3) | 0.0223 (16) | |
H6 | 0.3221 | 0.2916 | 0.4572 | 0.033* | |
C7 | 0.3588 (3) | 0.3961 (6) | 0.5102 (3) | 0.0311 (18) | |
H7A | 0.3565 | 0.4681 | 0.5146 | 0.047* | |
H7B | 0.3424 | 0.3657 | 0.5445 | 0.047* | |
C8 | 0.4254 (3) | 0.3652 (6) | 0.5026 (4) | 0.046 (2) | |
H8A | 0.4497 | 0.3912 | 0.5339 | 0.069* | |
H8B | 0.4282 | 0.2929 | 0.5034 | 0.069* | |
C9 | 0.4511 (3) | 0.4033 (7) | 0.4475 (4) | 0.051 (2) | |
H9A | 0.4927 | 0.3785 | 0.4427 | 0.077* | |
H9B | 0.4528 | 0.4757 | 0.4486 | 0.077* | |
C10 | 0.4122 (3) | 0.3707 (6) | 0.3975 (3) | 0.044 (2) | |
H10A | 0.4131 | 0.2984 | 0.3945 | 0.066* | |
H10B | 0.4290 | 0.3984 | 0.3627 | 0.066* | |
C11 | 0.3462 (3) | 0.4056 (5) | 0.4050 (3) | 0.0299 (18) | |
H11A | 0.3450 | 0.4781 | 0.4059 | 0.045* | |
H11B | 0.3215 | 0.3831 | 0.3731 | 0.045* | |
S1 | 0.12252 (9) | 0.59333 (15) | 0.45261 (9) | 0.0328 (5) | |
C12 | 0.2243 (3) | 0.5522 (6) | 0.2798 (3) | 0.038 (2) | |
H12 | 0.2616 | 0.5839 | 0.2723 | 0.057* | |
C13 | 0.2070 (3) | 0.4678 (6) | 0.2552 (3) | 0.037 (2) | |
H13 | 0.2320 | 0.4336 | 0.2297 | 0.055* | |
C14 | 0.1477 (3) | 0.4333 (5) | 0.2705 (3) | 0.0221 (16) | |
C15 | 0.1228 (3) | 0.4982 (5) | 0.3108 (3) | 0.0242 (17) | |
C16 | 0.0641 (3) | 0.4742 (5) | 0.3302 (3) | 0.0244 (16) | |
H16 | 0.0444 | 0.5093 | 0.3591 | 0.037* | |
N2 | 0.0385 (2) | 0.3960 (4) | 0.3035 (2) | 0.0221 (13) | |
C17 | −0.0267 (3) | 0.3778 (5) | 0.3189 (3) | 0.0284 (18) | |
H17 | −0.0352 | 0.4139 | 0.3543 | 0.043* | |
C18 | −0.0425 (3) | 0.2697 (6) | 0.3283 (3) | 0.036 (2) | |
H18A | −0.0163 | 0.2422 | 0.3578 | 0.054* | |
H18B | −0.0354 | 0.2323 | 0.2936 | 0.054* | |
C19 | −0.1101 (3) | 0.2596 (7) | 0.3459 (4) | 0.049 (2) | |
H19A | −0.1206 | 0.1897 | 0.3506 | 0.074* | |
H19B | −0.1169 | 0.2934 | 0.3819 | 0.074* | |
C20 | −0.1496 (3) | 0.3059 (8) | 0.3002 (4) | 0.066 (3) | |
H20A | −0.1450 | 0.2677 | 0.2655 | 0.099* | |
H20B | −0.1925 | 0.3019 | 0.3118 | 0.099* | |
C21 | −0.1340 (3) | 0.4114 (8) | 0.2886 (5) | 0.072 (3) | |
H21A | −0.1428 | 0.4514 | 0.3220 | 0.108* | |
H21B | −0.1592 | 0.4359 | 0.2576 | 0.108* | |
C22 | −0.0664 (3) | 0.4223 (7) | 0.2731 (4) | 0.050 (3) | |
H22A | −0.0584 | 0.3886 | 0.2372 | 0.076* | |
H22B | −0.0564 | 0.4924 | 0.2684 | 0.076* | |
C23 | 0.2556 (3) | 0.2279 (6) | 0.5475 (3) | 0.0298 (18) | |
O1 | 0.2823 (2) | 0.1567 (4) | 0.5588 (2) | 0.0471 (15) | |
C24 | 0.1456 (4) | 0.2753 (6) | 0.5690 (3) | 0.036 (2) | |
O2 | 0.1030 (3) | 0.2399 (5) | 0.5884 (2) | 0.0599 (19) | |
C25 | 0.2337 (3) | 0.4096 (6) | 0.5923 (3) | 0.0313 (18) | |
O3 | 0.2492 (3) | 0.4596 (5) | 0.6282 (2) | 0.0593 (18) | |
C26 | 0.1726 (3) | 0.2166 (6) | 0.4509 (3) | 0.0333 (19) | |
O4 | 0.1711 (3) | 0.1325 (4) | 0.4580 (2) | 0.0530 (18) | |
C27 | 0.0868 (3) | 0.3329 (5) | 0.4177 (3) | 0.0227 (15) | |
O5 | 0.0409 (2) | 0.3243 (4) | 0.4426 (2) | 0.0391 (14) | |
C28 | 0.1988 (3) | 0.3110 (5) | 0.3607 (3) | 0.0237 (17) | |
O6 | 0.2426 (2) | 0.2811 (4) | 0.3376 (2) | 0.0376 (14) | |
C29 | 0.1062 (3) | 0.2143 (6) | 0.3306 (3) | 0.0300 (18) | |
O7 | 0.1011 (3) | 0.1303 (4) | 0.3270 (2) | 0.0486 (17) | |
C30 | 0.1496 (3) | 0.2739 (6) | 0.2113 (3) | 0.036 (2) | |
O8 | 0.1909 (3) | 0.2302 (5) | 0.1951 (3) | 0.0599 (19) | |
C31 | 0.0364 (4) | 0.2447 (6) | 0.2158 (3) | 0.036 (2) | |
O9 | 0.0088 (3) | 0.1845 (4) | 0.1937 (3) | 0.0568 (18) | |
C32 | 0.0743 (4) | 0.4257 (6) | 0.1839 (3) | 0.041 (2) | |
O10 | 0.0675 (3) | 0.4819 (5) | 0.1493 (3) | 0.068 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0194 (5) | 0.0353 (6) | 0.0203 (5) | 0.0009 (6) | −0.0013 (4) | −0.0033 (6) |
Fe2 | 0.0144 (5) | 0.0241 (5) | 0.0184 (5) | 0.0009 (5) | −0.0013 (4) | −0.0016 (5) |
Fe3 | 0.0181 (5) | 0.0222 (5) | 0.0167 (5) | 0.0015 (5) | −0.0008 (4) | −0.0021 (5) |
Fe4 | 0.0221 (5) | 0.0347 (6) | 0.0169 (5) | −0.0014 (6) | 0.0006 (4) | −0.0001 (5) |
S2 | 0.0310 (10) | 0.0275 (11) | 0.0397 (12) | −0.0087 (9) | −0.0040 (9) | 0.0016 (10) |
C1 | 0.023 (4) | 0.037 (5) | 0.046 (5) | 0.007 (4) | 0.001 (4) | −0.016 (4) |
C2 | 0.020 (4) | 0.047 (5) | 0.036 (5) | 0.000 (4) | 0.000 (4) | −0.019 (4) |
C3 | 0.016 (3) | 0.040 (5) | 0.022 (4) | 0.008 (3) | 0.006 (3) | −0.011 (4) |
C4 | 0.021 (3) | 0.028 (4) | 0.019 (4) | 0.000 (3) | −0.006 (3) | −0.006 (3) |
C5 | 0.016 (3) | 0.014 (3) | 0.023 (4) | −0.003 (3) | −0.001 (3) | 0.000 (3) |
N1 | 0.016 (3) | 0.020 (3) | 0.015 (3) | 0.001 (3) | 0.001 (2) | −0.003 (2) |
C6 | 0.012 (3) | 0.025 (4) | 0.029 (4) | 0.007 (3) | −0.001 (3) | −0.004 (3) |
C7 | 0.026 (4) | 0.036 (5) | 0.032 (4) | 0.001 (4) | −0.002 (3) | 0.006 (4) |
C8 | 0.022 (4) | 0.051 (6) | 0.065 (6) | −0.001 (4) | −0.001 (4) | 0.002 (5) |
C9 | 0.022 (4) | 0.063 (6) | 0.068 (7) | −0.001 (5) | 0.012 (4) | −0.005 (5) |
C10 | 0.031 (4) | 0.044 (5) | 0.057 (6) | −0.001 (4) | 0.020 (4) | −0.011 (4) |
C11 | 0.025 (4) | 0.030 (4) | 0.034 (5) | −0.005 (4) | 0.006 (3) | −0.004 (4) |
S1 | 0.0276 (10) | 0.0279 (10) | 0.0431 (12) | 0.0086 (9) | −0.0052 (9) | −0.0087 (10) |
C12 | 0.022 (4) | 0.048 (5) | 0.043 (5) | −0.007 (4) | 0.005 (4) | 0.012 (4) |
C13 | 0.030 (4) | 0.052 (5) | 0.029 (4) | 0.004 (4) | 0.009 (4) | 0.001 (4) |
C14 | 0.010 (3) | 0.037 (4) | 0.019 (4) | 0.000 (3) | −0.003 (3) | 0.003 (3) |
C15 | 0.019 (4) | 0.028 (4) | 0.026 (4) | −0.005 (3) | 0.001 (3) | 0.005 (3) |
C16 | 0.019 (4) | 0.030 (4) | 0.023 (4) | 0.007 (3) | −0.006 (3) | −0.005 (4) |
N2 | 0.015 (3) | 0.028 (3) | 0.024 (3) | 0.003 (3) | −0.003 (3) | 0.001 (3) |
C17 | 0.009 (3) | 0.039 (4) | 0.037 (5) | 0.002 (3) | 0.000 (3) | −0.004 (4) |
C18 | 0.017 (4) | 0.043 (5) | 0.047 (5) | 0.001 (4) | 0.007 (4) | −0.001 (4) |
C19 | 0.018 (4) | 0.066 (6) | 0.065 (6) | −0.019 (4) | 0.005 (4) | 0.000 (5) |
C20 | 0.012 (4) | 0.093 (8) | 0.093 (8) | −0.018 (5) | 0.001 (5) | 0.004 (7) |
C21 | 0.013 (4) | 0.100 (9) | 0.103 (9) | 0.000 (5) | −0.003 (5) | 0.013 (8) |
C22 | 0.014 (4) | 0.067 (7) | 0.071 (7) | 0.006 (4) | −0.005 (4) | 0.023 (6) |
C23 | 0.032 (4) | 0.037 (5) | 0.021 (4) | −0.007 (4) | 0.000 (3) | −0.005 (4) |
O1 | 0.052 (4) | 0.046 (4) | 0.043 (3) | 0.014 (3) | −0.010 (3) | 0.002 (3) |
C24 | 0.039 (5) | 0.044 (5) | 0.024 (4) | −0.002 (4) | −0.006 (4) | 0.013 (4) |
O2 | 0.038 (4) | 0.101 (6) | 0.041 (4) | −0.017 (4) | 0.011 (3) | 0.017 (4) |
C25 | 0.031 (4) | 0.038 (5) | 0.025 (4) | −0.002 (4) | −0.002 (3) | 0.001 (4) |
O3 | 0.069 (4) | 0.071 (5) | 0.038 (4) | 0.001 (4) | −0.015 (3) | −0.023 (3) |
C26 | 0.032 (5) | 0.039 (5) | 0.028 (5) | 0.000 (4) | −0.007 (4) | −0.005 (4) |
O4 | 0.083 (5) | 0.026 (3) | 0.050 (4) | 0.002 (3) | −0.021 (4) | 0.000 (3) |
C27 | 0.020 (3) | 0.028 (4) | 0.020 (3) | −0.003 (4) | −0.002 (3) | 0.000 (4) |
O5 | 0.019 (2) | 0.066 (4) | 0.032 (3) | −0.011 (3) | 0.008 (2) | −0.008 (3) |
C28 | 0.025 (4) | 0.029 (4) | 0.017 (4) | 0.003 (3) | −0.005 (3) | −0.007 (3) |
O6 | 0.023 (3) | 0.056 (4) | 0.033 (3) | 0.013 (3) | 0.004 (2) | −0.016 (3) |
C29 | 0.030 (4) | 0.036 (5) | 0.023 (4) | 0.011 (4) | −0.007 (4) | −0.001 (4) |
O7 | 0.062 (4) | 0.031 (3) | 0.053 (4) | −0.004 (3) | −0.009 (3) | −0.007 (3) |
C30 | 0.028 (4) | 0.052 (5) | 0.029 (5) | 0.001 (4) | 0.001 (4) | −0.011 (4) |
O8 | 0.040 (4) | 0.090 (5) | 0.049 (4) | 0.025 (4) | −0.006 (3) | −0.028 (4) |
C31 | 0.031 (4) | 0.044 (5) | 0.031 (5) | 0.004 (4) | −0.003 (4) | −0.011 (4) |
O9 | 0.055 (4) | 0.061 (4) | 0.054 (4) | −0.018 (3) | −0.001 (3) | −0.024 (3) |
C32 | 0.038 (5) | 0.050 (6) | 0.034 (5) | −0.002 (4) | −0.015 (4) | 0.003 (4) |
O10 | 0.086 (5) | 0.070 (5) | 0.048 (4) | −0.013 (4) | −0.023 (4) | 0.028 (4) |
Fe1—C30 | 1.766 (8) | C8—H8A | 0.9800 |
Fe1—C32 | 1.788 (8) | C8—H8B | 0.9800 |
Fe1—C31 | 1.810 (8) | C9—C10 | 1.526 (10) |
Fe1—C14 | 1.955 (7) | C9—H9A | 0.9800 |
Fe1—N2 | 1.998 (5) | C9—H9B | 0.9800 |
Fe1—Fe2 | 2.4945 (14) | C10—C11 | 1.533 (9) |
Fe2—C29 | 1.764 (8) | C10—H10A | 0.9800 |
Fe2—C27 | 1.904 (6) | C10—H10B | 0.9800 |
Fe2—C28 | 1.931 (7) | C11—H11A | 0.9800 |
Fe2—N2 | 2.050 (5) | C11—H11B | 0.9800 |
Fe2—C16 | 2.126 (7) | C12—C13 | 1.338 (10) |
Fe2—C14 | 2.216 (7) | C12—H12 | 0.9400 |
Fe2—C15 | 2.241 (7) | C13—C14 | 1.427 (9) |
Fe2—Fe3 | 2.5625 (13) | C13—H13 | 0.9400 |
Fe3—C26 | 1.729 (9) | C14—C15 | 1.410 (9) |
Fe3—C28 | 1.919 (7) | C15—C16 | 1.404 (9) |
Fe3—C27 | 1.942 (6) | C16—N2 | 1.355 (8) |
Fe3—N1 | 2.083 (5) | C16—H16 | 0.9400 |
Fe3—C5 | 2.135 (6) | N2—C17 | 1.495 (8) |
Fe3—C4 | 2.209 (7) | C17—C18 | 1.519 (10) |
Fe3—C3 | 2.242 (7) | C17—C22 | 1.516 (9) |
Fe3—Fe4 | 2.4819 (13) | C17—H17 | 0.9900 |
Fe4—C24 | 1.764 (8) | C18—C19 | 1.545 (9) |
Fe4—C25 | 1.780 (8) | C18—H18A | 0.9800 |
Fe4—C23 | 1.819 (8) | C18—H18B | 0.9800 |
Fe4—C3 | 1.934 (7) | C19—C20 | 1.523 (11) |
Fe4—N1 | 1.994 (5) | C19—H19A | 0.9800 |
S2—C12 | 1.733 (8) | C19—H19B | 0.9800 |
S2—C15 | 1.741 (7) | C20—C21 | 1.492 (13) |
C1—C2 | 1.336 (10) | C20—H20A | 0.9800 |
C1—S1 | 1.728 (8) | C20—H20B | 0.9800 |
C1—H1 | 0.9400 | C21—C22 | 1.534 (10) |
C2—C3 | 1.451 (9) | C21—H21A | 0.9800 |
C2—H2 | 0.9400 | C21—H21B | 0.9800 |
C3—C4 | 1.383 (9) | C22—H22A | 0.9800 |
C4—C5 | 1.420 (8) | C22—H22B | 0.9800 |
C4—S1 | 1.746 (7) | C23—O1 | 1.158 (8) |
C5—N1 | 1.356 (7) | C24—O2 | 1.146 (8) |
C5—H5 | 0.9400 | C25—O3 | 1.140 (8) |
N1—C6 | 1.503 (7) | C26—O4 | 1.150 (9) |
C6—C11 | 1.522 (9) | C27—O5 | 1.174 (7) |
C6—C7 | 1.534 (9) | C28—O6 | 1.178 (7) |
C6—H6 | 0.9900 | C29—O7 | 1.144 (8) |
C7—C8 | 1.530 (9) | C30—O8 | 1.148 (8) |
C7—H7A | 0.9800 | C31—O9 | 1.143 (8) |
C7—H7B | 0.9800 | C32—O10 | 1.130 (9) |
C8—C9 | 1.514 (10) | ||
C30—Fe1—C32 | 99.5 (4) | C4—C5—H5 | 124.0 |
C30—Fe1—C31 | 89.3 (4) | Fe3—C5—H5 | 124.6 |
C32—Fe1—C31 | 96.8 (4) | C5—N1—C6 | 119.6 (5) |
C30—Fe1—C14 | 87.3 (3) | C5—N1—Fe4 | 116.1 (4) |
C32—Fe1—C14 | 88.5 (3) | C6—N1—Fe4 | 123.1 (4) |
C31—Fe1—C14 | 174.1 (3) | C5—N1—Fe3 | 73.3 (3) |
C30—Fe1—N2 | 154.0 (3) | C6—N1—Fe3 | 131.9 (4) |
C32—Fe1—N2 | 103.4 (3) | Fe4—N1—Fe3 | 74.96 (18) |
C31—Fe1—N2 | 100.0 (3) | N1—C6—C11 | 115.5 (5) |
C14—Fe1—N2 | 81.1 (3) | N1—C6—C7 | 108.7 (5) |
C30—Fe1—Fe2 | 101.3 (3) | C11—C6—C7 | 110.8 (6) |
C32—Fe1—Fe2 | 139.3 (3) | N1—C6—H6 | 107.2 |
C31—Fe1—Fe2 | 117.9 (3) | C11—C6—H6 | 107.2 |
C14—Fe1—Fe2 | 58.2 (2) | C7—C6—H6 | 107.2 |
N2—Fe1—Fe2 | 52.90 (15) | C8—C7—C6 | 111.3 (6) |
C29—Fe2—C27 | 92.5 (3) | C8—C7—H7A | 109.4 |
C29—Fe2—C28 | 85.9 (3) | C6—C7—H7A | 109.4 |
C27—Fe2—C28 | 94.6 (3) | C8—C7—H7B | 109.4 |
C29—Fe2—N2 | 100.7 (3) | C6—C7—H7B | 109.4 |
C27—Fe2—N2 | 100.1 (2) | H7A—C7—H7B | 108.0 |
C28—Fe2—N2 | 163.6 (3) | C9—C8—C7 | 111.3 (7) |
C29—Fe2—C16 | 138.0 (3) | C9—C8—H8A | 109.4 |
C27—Fe2—C16 | 90.5 (3) | C7—C8—H8A | 109.4 |
C28—Fe2—C16 | 135.6 (3) | C9—C8—H8B | 109.4 |
N2—Fe2—C16 | 37.8 (2) | C7—C8—H8B | 109.4 |
C29—Fe2—C14 | 117.5 (3) | H8A—C8—H8B | 108.0 |
C27—Fe2—C14 | 149.9 (3) | C8—C9—C10 | 111.5 (6) |
C28—Fe2—C14 | 89.6 (3) | C8—C9—H9A | 109.3 |
N2—Fe2—C14 | 74.0 (2) | C10—C9—H9A | 109.3 |
C16—Fe2—C14 | 66.5 (2) | C8—C9—H9B | 109.3 |
C29—Fe2—C15 | 151.7 (3) | C10—C9—H9B | 109.3 |
C27—Fe2—C15 | 113.5 (3) | H9A—C9—H9B | 108.0 |
C28—Fe2—C15 | 102.2 (3) | C9—C10—C11 | 110.4 (6) |
N2—Fe2—C15 | 65.1 (2) | C9—C10—H10A | 109.6 |
C16—Fe2—C15 | 37.4 (2) | C11—C10—H10A | 109.6 |
C14—Fe2—C15 | 36.9 (2) | C9—C10—H10B | 109.6 |
C29—Fe2—Fe1 | 79.2 (2) | C11—C10—H10B | 109.6 |
C27—Fe2—Fe1 | 146.55 (19) | H10A—C10—H10B | 108.1 |
C28—Fe2—Fe1 | 116.7 (2) | C6—C11—C10 | 110.1 (6) |
N2—Fe2—Fe1 | 51.03 (15) | C6—C11—H11A | 109.6 |
C16—Fe2—Fe1 | 75.60 (19) | C10—C11—H11A | 109.6 |
C14—Fe2—Fe1 | 48.60 (17) | C6—C11—H11B | 109.6 |
C15—Fe2—Fe1 | 72.88 (18) | C10—C11—H11B | 109.6 |
C29—Fe2—Fe3 | 100.8 (2) | H11A—C11—H11B | 108.2 |
C27—Fe2—Fe3 | 48.87 (19) | C1—S1—C4 | 89.7 (4) |
C28—Fe2—Fe3 | 48.1 (2) | C13—C12—S2 | 112.8 (6) |
N2—Fe2—Fe3 | 142.67 (16) | C13—C12—H12 | 123.6 |
C16—Fe2—Fe3 | 112.24 (19) | S2—C12—H12 | 123.6 |
C14—Fe2—Fe3 | 120.67 (17) | C12—C13—C14 | 115.3 (7) |
C15—Fe2—Fe3 | 104.72 (18) | C12—C13—H13 | 122.4 |
Fe1—Fe2—Fe3 | 164.40 (5) | C14—C13—H13 | 122.4 |
C26—Fe3—C28 | 88.9 (3) | C15—C14—C13 | 108.8 (6) |
C26—Fe3—C27 | 88.8 (3) | C15—C14—Fe1 | 112.9 (5) |
C28—Fe3—C27 | 93.8 (3) | C13—C14—Fe1 | 136.8 (6) |
C26—Fe3—N1 | 103.6 (3) | C15—C14—Fe2 | 72.5 (4) |
C28—Fe3—N1 | 101.0 (2) | C13—C14—Fe2 | 132.0 (5) |
C27—Fe3—N1 | 160.8 (2) | Fe1—C14—Fe2 | 73.2 (2) |
C26—Fe3—C5 | 141.0 (3) | C16—C15—C14 | 115.7 (6) |
C28—Fe3—C5 | 95.6 (3) | C16—C15—S2 | 131.1 (6) |
C27—Fe3—C5 | 129.3 (3) | C14—C15—S2 | 113.2 (5) |
N1—Fe3—C5 | 37.5 (2) | C16—C15—Fe2 | 66.9 (4) |
C26—Fe3—C4 | 148.0 (3) | C14—C15—Fe2 | 70.6 (4) |
C28—Fe3—C4 | 121.9 (3) | S2—C15—Fe2 | 133.8 (4) |
C27—Fe3—C4 | 96.9 (3) | N2—C16—C15 | 114.1 (6) |
N1—Fe3—C4 | 64.8 (2) | N2—C16—Fe2 | 68.1 (4) |
C5—Fe3—C4 | 38.1 (2) | C15—C16—Fe2 | 75.7 (4) |
C26—Fe3—C3 | 112.9 (3) | N2—C16—H16 | 123.0 |
C28—Fe3—C3 | 158.0 (3) | C15—C16—H16 | 123.0 |
C27—Fe3—C3 | 89.8 (3) | Fe2—C16—H16 | 124.7 |
N1—Fe3—C3 | 72.0 (2) | C16—N2—C17 | 114.3 (6) |
C5—Fe3—C3 | 65.9 (2) | C16—N2—Fe1 | 114.9 (4) |
C4—Fe3—C3 | 36.2 (2) | C17—N2—Fe1 | 129.7 (5) |
C26—Fe3—Fe4 | 76.8 (2) | C16—N2—Fe2 | 74.1 (4) |
C28—Fe3—Fe4 | 142.1 (2) | C17—N2—Fe2 | 128.2 (4) |
C27—Fe3—Fe4 | 120.32 (19) | Fe1—N2—Fe2 | 76.08 (18) |
N1—Fe3—Fe4 | 50.90 (14) | N2—C17—C18 | 114.3 (5) |
C5—Fe3—Fe4 | 76.22 (18) | N2—C17—C22 | 108.0 (6) |
C4—Fe3—Fe4 | 73.21 (18) | C18—C17—C22 | 110.9 (6) |
C3—Fe3—Fe4 | 48.00 (18) | N2—C17—H17 | 107.8 |
C26—Fe3—Fe2 | 100.3 (3) | C18—C17—H17 | 107.8 |
C28—Fe3—Fe2 | 48.5 (2) | C22—C17—H17 | 107.8 |
C27—Fe3—Fe2 | 47.58 (19) | C17—C18—C19 | 110.1 (6) |
N1—Fe3—Fe2 | 140.56 (15) | C17—C18—H18A | 109.6 |
C5—Fe3—Fe2 | 111.58 (18) | C19—C18—H18A | 109.6 |
C4—Fe3—Fe2 | 106.81 (18) | C17—C18—H18B | 109.6 |
C3—Fe3—Fe2 | 125.43 (18) | C19—C18—H18B | 109.6 |
Fe4—Fe3—Fe2 | 167.87 (5) | H18A—C18—H18B | 108.2 |
C24—Fe4—C25 | 99.6 (4) | C20—C19—C18 | 108.5 (7) |
C24—Fe4—C23 | 90.6 (3) | C20—C19—H19A | 110.0 |
C25—Fe4—C23 | 98.2 (3) | C18—C19—H19A | 110.0 |
C24—Fe4—C3 | 87.9 (3) | C20—C19—H19B | 110.0 |
C25—Fe4—C3 | 92.4 (3) | C18—C19—H19B | 110.0 |
C23—Fe4—C3 | 169.4 (3) | H19A—C19—H19B | 108.4 |
C24—Fe4—N1 | 156.5 (3) | C21—C20—C19 | 113.2 (8) |
C25—Fe4—N1 | 101.3 (3) | C21—C20—H20A | 108.9 |
C23—Fe4—N1 | 96.9 (3) | C19—C20—H20A | 108.9 |
C3—Fe4—N1 | 80.7 (2) | C21—C20—H20B | 108.9 |
C24—Fe4—Fe3 | 102.4 (2) | C19—C20—H20B | 108.9 |
C25—Fe4—Fe3 | 143.1 (3) | H20A—C20—H20B | 107.8 |
C23—Fe4—Fe3 | 110.8 (2) | C20—C21—C22 | 111.0 (8) |
C3—Fe4—Fe3 | 59.5 (2) | C20—C21—H21A | 109.4 |
N1—Fe4—Fe3 | 54.14 (15) | C22—C21—H21A | 109.4 |
C12—S2—C15 | 90.0 (4) | C20—C21—H21B | 109.4 |
C2—C1—S1 | 114.1 (6) | C22—C21—H21B | 109.4 |
C2—C1—H1 | 122.9 | H21A—C21—H21B | 108.0 |
S1—C1—H1 | 122.9 | C17—C22—C21 | 110.1 (7) |
C1—C2—C3 | 112.8 (7) | C17—C22—H22A | 109.6 |
C1—C2—H2 | 123.6 | C21—C22—H22A | 109.6 |
C3—C2—H2 | 123.6 | C17—C22—H22B | 109.6 |
C4—C3—C2 | 110.3 (7) | C21—C22—H22B | 109.6 |
C4—C3—Fe4 | 114.5 (5) | H22A—C22—H22B | 108.2 |
C2—C3—Fe4 | 134.6 (6) | O1—C23—Fe4 | 173.6 (7) |
C4—C3—Fe3 | 70.6 (4) | O2—C24—Fe4 | 175.3 (7) |
C2—C3—Fe3 | 131.3 (5) | O3—C25—Fe4 | 177.7 (7) |
Fe4—C3—Fe3 | 72.5 (2) | O4—C26—Fe3 | 176.4 (8) |
C3—C4—C5 | 116.4 (6) | O5—C27—Fe2 | 139.7 (5) |
C3—C4—S1 | 112.9 (5) | O5—C27—Fe3 | 136.7 (5) |
C5—C4—S1 | 130.6 (6) | Fe2—C27—Fe3 | 83.6 (3) |
C3—C4—Fe3 | 73.2 (4) | O6—C28—Fe3 | 138.6 (6) |
C5—C4—Fe3 | 68.1 (4) | O6—C28—Fe2 | 137.8 (5) |
S1—C4—Fe3 | 130.6 (3) | Fe3—C28—Fe2 | 83.5 (3) |
N1—C5—C4 | 112.0 (6) | O7—C29—Fe2 | 175.3 (7) |
N1—C5—Fe3 | 69.2 (3) | O8—C30—Fe1 | 176.8 (7) |
C4—C5—Fe3 | 73.8 (4) | O9—C31—Fe1 | 170.5 (7) |
N1—C5—H5 | 124.0 | O10—C32—Fe1 | 177.2 (8) |