Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805013024/su6189sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805013024/su6189Isup2.hkl |
CCDC reference: 274644
Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXTL (Siemens, 1994); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Fe3(C8H9S)6(CO)6] | Dx = 1.378 Mg m−3 |
Mr = 1158.88 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3 | Cell parameters from 10404 reflections |
Hall symbol: -R 3 | θ = 1.8–25.0° |
a = 40.0008 (12) Å | µ = 1.04 mm−1 |
c = 12.093 Å | T = 293 K |
V = 16756.9 (7) Å3 | Prism, black |
Z = 12 | 0.50 × 0.30 × 0.15 mm |
F(000) = 7200 |
Bruker P4 diffractometer | 6567 independent reflections |
Radiation source: fine-focus sealed tube | 5848 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.038 |
Detector resolution: 14.6306 pixels mm-1 | θmax = 25.0°, θmin = 1.8° |
ω scans | h = −47→44 |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −47→47 |
Tmin = 0.695, Tmax = 0.856 | l = −14→14 |
34520 measured reflections |
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)] = 0.049 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.106 | H-atom parameters constrained |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0398P)2 + 59.4153P] where P = (Fo2 + 2Fc2)/3 |
6567 reflections | (Δ/σ)max = 0.001 |
417 parameters | Δρmax = 0.31 e Å−3 |
0 restraints | Δρmin = −0.27 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 | ||
Fe3 | 0.0000 | 0.0000 | 0.72972 (7) | 0.0378 (2) | |
Fe4 | 0.0000 | 0.0000 | 1.0000 | 0.0357 (3) | |
S4 | 0.05041 (2) | 0.03773 (2) | 0.85274 (8) | 0.0390 (2) | |
C30 | 0.08714 (10) | −0.00466 (11) | 0.8945 (3) | 0.0476 (9) | |
H30A | 0.0656 | −0.0209 | 0.9364 | 0.057* | |
C29 | 0.08831 (9) | 0.02652 (10) | 0.8402 (3) | 0.0409 (8) | |
O4 | 0.01324 (9) | 0.06644 (9) | 0.5941 (3) | 0.0723 (9) | |
C32 | 0.14967 (11) | 0.01191 (13) | 0.8245 (3) | 0.0552 (10) | |
C28 | 0.00920 (11) | 0.04142 (11) | 0.6480 (3) | 0.0471 (9) | |
C34 | 0.12014 (10) | 0.05018 (12) | 0.7771 (3) | 0.0556 (10) | |
H34A | 0.1214 | 0.0711 | 0.7396 | 0.067* | |
C31 | 0.11759 (11) | −0.01205 (12) | 0.8874 (3) | 0.0544 (10) | |
C33 | 0.15042 (11) | 0.04252 (13) | 0.7701 (4) | 0.0638 (12) | |
H33A | 0.1718 | 0.0586 | 0.7273 | 0.077* | |
C36 | 0.18389 (12) | 0.00547 (15) | 0.8151 (4) | 0.0796 (15) | |
H36A | 0.1789 | −0.0168 | 0.8575 | 0.119* | |
H36B | 0.2066 | 0.0277 | 0.8429 | 0.119* | |
H36C | 0.1877 | 0.0015 | 0.7390 | 0.119* | |
C35 | 0.11471 (16) | −0.04621 (16) | 0.9492 (5) | 0.0897 (17) | |
H35A | 0.1377 | −0.0476 | 0.9368 | 0.135* | |
H35B | 0.0927 | −0.0695 | 0.9232 | 0.135* | |
H35C | 0.1119 | −0.0432 | 1.0269 | 0.135* | |
Fe1 | 0.583503 (13) | 0.063739 (13) | 0.09011 (4) | 0.03430 (13) | |
Fe2 | 0.5000 | 0.0000 | 0.0000 | 0.03215 (16) | |
S2 | 0.52403 (2) | 0.06084 (2) | 0.11236 (7) | 0.03446 (19) | |
S3 | 0.56308 (2) | 0.04944 (2) | −0.09549 (7) | 0.03480 (19) | |
S1 | 0.54874 (2) | −0.00317 (2) | 0.11838 (7) | 0.03472 (19) | |
C12 | 0.50999 (9) | 0.05612 (10) | 0.2539 (3) | 0.0369 (7) | |
C5 | 0.57431 (9) | −0.03059 (9) | −0.0558 (3) | 0.0398 (8) | |
H5A | 0.5627 | −0.0211 | −0.1030 | 0.048* | |
C4 | 0.57287 (9) | −0.02593 (9) | 0.0574 (3) | 0.0381 (8) | |
C3 | 0.59236 (10) | 0.06811 (11) | 0.2371 (3) | 0.0479 (9) | |
C2 | 0.62654 (10) | 0.06185 (11) | 0.0564 (3) | 0.0487 (9) | |
C1 | 0.60534 (10) | 0.11486 (11) | 0.0659 (3) | 0.0473 (9) | |
C25 | 0.59460 (11) | 0.11468 (12) | −0.2236 (3) | 0.0559 (10) | |
H25A | 0.6148 | 0.1098 | −0.2350 | 0.067* | |
C17 | 0.49210 (10) | 0.02076 (11) | 0.3081 (3) | 0.0425 (8) | |
H17A | 0.4885 | −0.0014 | 0.2722 | 0.051* | |
C22 | 0.53479 (11) | 0.13007 (11) | −0.1934 (3) | 0.0474 (9) | |
C8 | 0.60781 (13) | −0.05931 (14) | 0.0836 (4) | 0.0687 (13) | |
H8A | 0.6190 | −0.0692 | 0.1314 | 0.082* | |
C16 | 0.47965 (10) | 0.01870 (12) | 0.4163 (3) | 0.0500 (9) | |
H16A | 0.4681 | −0.0050 | 0.4526 | 0.060* | |
C6 | 0.59275 (10) | −0.04919 (10) | −0.1005 (3) | 0.0470 (9) | |
C7 | 0.60936 (12) | −0.06429 (12) | −0.0286 (4) | 0.0606 (11) | |
C23 | 0.56653 (12) | 0.15513 (11) | −0.2571 (3) | 0.0549 (10) | |
C20 | 0.56356 (10) | 0.09008 (9) | −0.1587 (3) | 0.0386 (8) | |
C13 | 0.51494 (11) | 0.08841 (11) | 0.3093 (3) | 0.0489 (9) | |
H13A | 0.5272 | 0.1122 | 0.2736 | 0.059* | |
C11 | 0.59443 (13) | −0.05261 (13) | −0.2244 (3) | 0.0657 (12) | |
H11A | 0.5817 | −0.0404 | −0.2594 | 0.099* | |
H11B | 0.5817 | −0.0794 | −0.2447 | 0.099* | |
H11C | 0.6209 | −0.0402 | −0.2478 | 0.099* | |
C9 | 0.59028 (12) | −0.04021 (12) | 0.1273 (4) | 0.0581 (11) | |
H9A | 0.5901 | −0.0369 | 0.2034 | 0.070* | |
C15 | 0.48398 (11) | 0.05071 (14) | 0.4715 (3) | 0.0551 (10) | |
C21 | 0.53362 (10) | 0.09797 (10) | −0.1452 (3) | 0.0402 (8) | |
H21A | 0.5123 | 0.0813 | −0.1028 | 0.048* | |
C24 | 0.59567 (12) | 0.14663 (12) | −0.2719 (4) | 0.0660 (12) | |
H24A | 0.6167 | 0.1629 | −0.3157 | 0.079* | |
C27 | 0.56941 (15) | 0.19091 (13) | −0.3091 (5) | 0.0825 (15) | |
H27A | 0.5931 | 0.2044 | −0.3499 | 0.124* | |
H27B | 0.5690 | 0.2074 | −0.2521 | 0.124* | |
H27C | 0.5480 | 0.1836 | −0.3581 | 0.124* | |
C14 | 0.50191 (13) | 0.08627 (13) | 0.4177 (3) | 0.0596 (11) | |
C26 | 0.50155 (14) | 0.13721 (14) | −0.1759 (4) | 0.0739 (13) | |
H26A | 0.4824 | 0.1171 | −0.1302 | 0.111* | |
H26B | 0.4904 | 0.1373 | −0.2460 | 0.111* | |
H26C | 0.5107 | 0.1617 | −0.1402 | 0.111* | |
C19 | 0.46970 (16) | 0.04669 (18) | 0.5894 (4) | 0.0913 (18) | |
H19A | 0.4583 | 0.0202 | 0.6121 | 0.137* | |
H19B | 0.4508 | 0.0547 | 0.5936 | 0.137* | |
H19C | 0.4910 | 0.0626 | 0.6371 | 0.137* | |
C10 | 0.62861 (16) | −0.08605 (17) | −0.0716 (5) | 0.0937 (18) | |
H10A | 0.6380 | −0.0943 | −0.0105 | 0.141* | |
H10B | 0.6498 | −0.0695 | −0.1187 | 0.141* | |
H10C | 0.6102 | −0.1082 | −0.1128 | 0.141* | |
O1 | 0.61971 (9) | 0.14698 (8) | 0.0517 (3) | 0.0758 (9) | |
O3 | 0.59769 (10) | 0.07060 (10) | 0.3299 (2) | 0.0767 (9) | |
O2 | 0.65347 (8) | 0.06059 (10) | 0.0371 (3) | 0.0804 (10) | |
C18 | 0.5067 (2) | 0.12248 (17) | 0.4723 (4) | 0.108 (2) | |
H18A | 0.4966 | 0.1165 | 0.5462 | 0.161* | |
H18B | 0.4930 | 0.1322 | 0.4306 | 0.161* | |
H18C | 0.5336 | 0.1416 | 0.4749 | 0.161* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe3 | 0.0368 (3) | 0.0368 (3) | 0.0400 (5) | 0.01839 (14) | 0.000 | 0.000 |
Fe4 | 0.0337 (4) | 0.0337 (4) | 0.0399 (7) | 0.01683 (19) | 0.000 | 0.000 |
S4 | 0.0323 (4) | 0.0357 (4) | 0.0468 (5) | 0.0153 (4) | 0.0010 (4) | 0.0002 (4) |
C30 | 0.041 (2) | 0.054 (2) | 0.050 (2) | 0.0259 (18) | 0.0027 (17) | 0.0003 (18) |
C29 | 0.0321 (17) | 0.0422 (19) | 0.047 (2) | 0.0177 (15) | −0.0025 (15) | −0.0068 (16) |
O4 | 0.085 (2) | 0.0627 (19) | 0.069 (2) | 0.0362 (17) | 0.0041 (17) | 0.0175 (16) |
C32 | 0.042 (2) | 0.068 (3) | 0.060 (3) | 0.031 (2) | −0.0077 (19) | −0.018 (2) |
C28 | 0.046 (2) | 0.047 (2) | 0.047 (2) | 0.0216 (18) | −0.0010 (17) | −0.0005 (18) |
C34 | 0.039 (2) | 0.052 (2) | 0.069 (3) | 0.0174 (18) | 0.0106 (19) | 0.005 (2) |
C31 | 0.051 (2) | 0.068 (3) | 0.055 (2) | 0.039 (2) | −0.0043 (19) | −0.005 (2) |
C33 | 0.037 (2) | 0.069 (3) | 0.075 (3) | 0.018 (2) | 0.012 (2) | −0.005 (2) |
C36 | 0.052 (3) | 0.103 (4) | 0.100 (4) | 0.050 (3) | −0.004 (3) | −0.024 (3) |
C35 | 0.090 (4) | 0.105 (4) | 0.105 (4) | 0.072 (4) | 0.015 (3) | 0.025 (3) |
Fe1 | 0.0297 (2) | 0.0373 (3) | 0.0348 (3) | 0.0159 (2) | −0.0014 (2) | −0.0040 (2) |
Fe2 | 0.0308 (3) | 0.0369 (4) | 0.0311 (4) | 0.0187 (3) | −0.0012 (3) | −0.0027 (3) |
S2 | 0.0356 (4) | 0.0398 (4) | 0.0310 (4) | 0.0211 (4) | 0.0012 (3) | −0.0033 (3) |
S3 | 0.0352 (4) | 0.0387 (4) | 0.0323 (4) | 0.0197 (4) | 0.0028 (3) | 0.0011 (3) |
S1 | 0.0348 (4) | 0.0403 (4) | 0.0333 (4) | 0.0219 (4) | −0.0002 (3) | 0.0005 (3) |
C12 | 0.0356 (17) | 0.048 (2) | 0.0304 (17) | 0.0234 (16) | −0.0007 (14) | −0.0052 (15) |
C5 | 0.0373 (18) | 0.0395 (18) | 0.047 (2) | 0.0223 (16) | −0.0010 (15) | −0.0039 (16) |
C4 | 0.0324 (17) | 0.0378 (18) | 0.047 (2) | 0.0194 (15) | 0.0002 (15) | 0.0008 (15) |
C3 | 0.042 (2) | 0.056 (2) | 0.047 (2) | 0.0247 (18) | −0.0094 (17) | −0.0064 (18) |
C2 | 0.0315 (19) | 0.050 (2) | 0.057 (2) | 0.0148 (17) | 0.0014 (17) | −0.0041 (18) |
C1 | 0.040 (2) | 0.045 (2) | 0.052 (2) | 0.0168 (17) | 0.0031 (17) | −0.0083 (18) |
C25 | 0.046 (2) | 0.060 (2) | 0.060 (3) | 0.026 (2) | 0.0139 (19) | 0.021 (2) |
C17 | 0.0369 (18) | 0.050 (2) | 0.039 (2) | 0.0203 (16) | −0.0020 (15) | −0.0032 (16) |
C22 | 0.048 (2) | 0.046 (2) | 0.051 (2) | 0.0262 (18) | −0.0064 (18) | −0.0010 (18) |
C8 | 0.075 (3) | 0.089 (3) | 0.074 (3) | 0.065 (3) | −0.008 (2) | 0.000 (3) |
C16 | 0.043 (2) | 0.067 (3) | 0.035 (2) | 0.0231 (19) | 0.0007 (16) | 0.0074 (18) |
C6 | 0.042 (2) | 0.046 (2) | 0.055 (2) | 0.0232 (17) | 0.0011 (17) | −0.0075 (18) |
C7 | 0.058 (2) | 0.064 (3) | 0.077 (3) | 0.043 (2) | −0.001 (2) | −0.011 (2) |
C23 | 0.056 (2) | 0.041 (2) | 0.060 (3) | 0.0186 (19) | −0.006 (2) | 0.0074 (18) |
C20 | 0.0398 (18) | 0.0386 (18) | 0.0364 (19) | 0.0188 (15) | −0.0017 (15) | 0.0007 (15) |
C13 | 0.059 (2) | 0.053 (2) | 0.039 (2) | 0.0311 (19) | −0.0019 (18) | −0.0084 (17) |
C11 | 0.072 (3) | 0.070 (3) | 0.063 (3) | 0.041 (2) | 0.010 (2) | −0.013 (2) |
C9 | 0.070 (3) | 0.074 (3) | 0.055 (2) | 0.054 (2) | −0.005 (2) | 0.003 (2) |
C15 | 0.054 (2) | 0.093 (3) | 0.0295 (19) | 0.046 (2) | 0.0027 (17) | −0.002 (2) |
C21 | 0.0386 (18) | 0.0410 (19) | 0.039 (2) | 0.0185 (16) | 0.0012 (15) | 0.0014 (15) |
C24 | 0.054 (2) | 0.061 (3) | 0.072 (3) | 0.021 (2) | 0.017 (2) | 0.031 (2) |
C27 | 0.085 (3) | 0.051 (3) | 0.101 (4) | 0.027 (3) | −0.008 (3) | 0.025 (3) |
C14 | 0.077 (3) | 0.080 (3) | 0.041 (2) | 0.054 (3) | −0.004 (2) | −0.018 (2) |
C26 | 0.078 (3) | 0.078 (3) | 0.089 (4) | 0.057 (3) | 0.008 (3) | 0.012 (3) |
C19 | 0.111 (4) | 0.145 (5) | 0.040 (3) | 0.081 (4) | 0.016 (3) | −0.001 (3) |
C10 | 0.101 (4) | 0.116 (4) | 0.111 (4) | 0.090 (4) | −0.012 (3) | −0.026 (4) |
O1 | 0.073 (2) | 0.0402 (17) | 0.101 (3) | 0.0186 (15) | 0.0104 (18) | −0.0017 (16) |
O3 | 0.085 (2) | 0.104 (3) | 0.0451 (18) | 0.051 (2) | −0.0245 (16) | −0.0178 (17) |
O2 | 0.0415 (17) | 0.096 (2) | 0.104 (3) | 0.0347 (17) | 0.0072 (16) | −0.013 (2) |
C18 | 0.170 (6) | 0.110 (5) | 0.066 (3) | 0.088 (5) | 0.006 (4) | −0.027 (3) |
Fe3—C28i | 1.802 (4) | C5—H5A | 0.9300 |
Fe3—C28ii | 1.802 (4) | C4—C9 | 1.387 (5) |
Fe3—C28 | 1.802 (4) | C3—O3 | 1.138 (4) |
Fe3—S4 | 2.3481 (10) | C2—O2 | 1.128 (4) |
Fe3—S4i | 2.3481 (10) | C1—O1 | 1.128 (4) |
Fe3—S4ii | 2.3481 (10) | C25—C20 | 1.380 (5) |
Fe4—S4i | 2.5440 (9) | C25—C24 | 1.387 (5) |
Fe4—S4ii | 2.5440 (9) | C25—H25A | 0.9300 |
Fe4—S4iii | 2.5440 (9) | C17—C16 | 1.388 (5) |
Fe4—S4 | 2.5440 (9) | C17—H17A | 0.9300 |
Fe4—S4iv | 2.5440 (9) | C22—C21 | 1.390 (5) |
Fe4—S4v | 2.5440 (9) | C22—C23 | 1.391 (5) |
S4—C29 | 1.789 (3) | C22—C26 | 1.508 (5) |
C30—C31 | 1.392 (5) | C8—C9 | 1.375 (5) |
C30—C29 | 1.389 (5) | C8—C7 | 1.378 (6) |
C30—H30A | 0.9300 | C8—H8A | 0.9300 |
C29—C34 | 1.376 (5) | C16—C15 | 1.375 (6) |
O4—C28 | 1.136 (4) | C16—H16A | 0.9300 |
C32—C31 | 1.383 (6) | C6—C7 | 1.401 (6) |
C32—C33 | 1.377 (6) | C6—C11 | 1.509 (5) |
C32—C36 | 1.518 (5) | C7—C10 | 1.514 (5) |
C34—C33 | 1.393 (5) | C23—C24 | 1.379 (6) |
C34—H34A | 0.9300 | C23—C27 | 1.514 (5) |
C31—C35 | 1.511 (6) | C20—C21 | 1.392 (5) |
C33—H33A | 0.9300 | C13—C14 | 1.398 (5) |
C36—H36A | 0.9600 | C13—H13A | 0.9300 |
C36—H36B | 0.9600 | C11—H11A | 0.9600 |
C36—H36C | 0.9600 | C11—H11B | 0.9600 |
C35—H35A | 0.9600 | C11—H11C | 0.9600 |
C35—H35B | 0.9600 | C9—H9A | 0.9300 |
C35—H35C | 0.9600 | C15—C14 | 1.393 (6) |
Fe1—C1 | 1.801 (4) | C15—C19 | 1.514 (5) |
Fe1—C3 | 1.803 (4) | C21—H21A | 0.9300 |
Fe1—C2 | 1.807 (4) | C24—H24A | 0.9300 |
Fe1—S2 | 2.3386 (9) | C27—H27A | 0.9600 |
Fe1—S1 | 2.3436 (9) | C27—H27B | 0.9600 |
Fe1—S3 | 2.3589 (9) | C27—H27C | 0.9600 |
Fe2—S1vi | 2.4726 (8) | C14—C18 | 1.514 (6) |
Fe2—S1 | 2.4726 (8) | C26—H26A | 0.9600 |
Fe2—S2vi | 2.5207 (8) | C26—H26B | 0.9600 |
Fe2—S2 | 2.5207 (8) | C26—H26C | 0.9600 |
Fe2—S3 | 2.5733 (8) | C19—H19A | 0.9600 |
Fe2—S3vi | 2.5733 (8) | C19—H19B | 0.9600 |
S2—C12 | 1.781 (3) | C19—H19C | 0.9600 |
S3—C20 | 1.788 (3) | C10—H10A | 0.9600 |
S1—C4 | 1.784 (3) | C10—H10B | 0.9600 |
C12—C13 | 1.378 (5) | C10—H10C | 0.9600 |
C12—C17 | 1.390 (5) | C18—H18A | 0.9600 |
C5—C6 | 1.392 (5) | C18—H18B | 0.9600 |
C5—C4 | 1.387 (5) | C18—H18C | 0.9600 |
C28i—Fe3—C28ii | 92.80 (17) | C20—S3—Fe2 | 116.82 (11) |
C28i—Fe3—C28 | 92.80 (17) | Fe1—S3—Fe2 | 81.20 (3) |
C28ii—Fe3—C28 | 92.80 (17) | C4—S1—Fe1 | 111.04 (11) |
C28i—Fe3—S4 | 173.78 (13) | C4—S1—Fe2 | 115.38 (11) |
C28ii—Fe3—S4 | 90.39 (12) | Fe1—S1—Fe2 | 83.67 (3) |
C28—Fe3—S4 | 92.38 (12) | C13—C12—C17 | 118.9 (3) |
C28i—Fe3—S4i | 92.38 (12) | C13—C12—S2 | 118.5 (3) |
C28ii—Fe3—S4i | 173.78 (13) | C17—C12—S2 | 122.4 (3) |
C28—Fe3—S4i | 90.39 (12) | C6—C5—C4 | 121.6 (3) |
S4—Fe3—S4i | 84.14 (4) | C6—C5—H5A | 119.2 |
C28i—Fe3—S4ii | 90.39 (12) | C4—C5—H5A | 119.2 |
C28ii—Fe3—S4ii | 92.38 (12) | C9—C4—C5 | 118.9 (3) |
C28—Fe3—S4ii | 173.78 (13) | C9—C4—S1 | 118.0 (3) |
S4—Fe3—S4ii | 84.14 (4) | C5—C4—S1 | 123.1 (3) |
S4i—Fe3—S4ii | 84.14 (4) | O3—C3—Fe1 | 179.5 (6) |
S4i—Fe4—S4ii | 76.41 (3) | O2—C2—Fe1 | 178.9 (4) |
S4i—Fe4—S4iii | 103.59 (3) | O1—C1—Fe1 | 178.6 (4) |
S4ii—Fe4—S4iii | 180.00 (4) | C20—C25—C24 | 119.9 (4) |
S4i—Fe4—S4 | 76.41 (3) | C20—C25—H25A | 120.0 |
S4ii—Fe4—S4 | 76.41 (3) | C24—C25—H25A | 120.0 |
S4iii—Fe4—S4 | 103.59 (3) | C16—C17—C12 | 119.5 (3) |
S4i—Fe4—S4iv | 180.00 (4) | C16—C17—H17A | 120.2 |
S4ii—Fe4—S4iv | 103.59 (3) | C12—C17—H17A | 120.2 |
S4iii—Fe4—S4iv | 76.41 (3) | C21—C22—C23 | 119.7 (3) |
S4—Fe4—S4iv | 103.59 (3) | C21—C22—C26 | 119.4 (3) |
S4i—Fe4—S4v | 103.59 (3) | C23—C22—C26 | 121.0 (4) |
S4ii—Fe4—S4v | 103.59 (3) | C9—C8—C7 | 122.1 (4) |
S4iii—Fe4—S4v | 76.41 (3) | C9—C8—H8A | 119.0 |
S4—Fe4—S4v | 180.00 (4) | C7—C8—H8A | 119.0 |
S4iv—Fe4—S4v | 76.41 (3) | C15—C16—C17 | 121.8 (4) |
C29—S4—Fe3 | 110.38 (12) | C15—C16—H16A | 119.1 |
C29—S4—Fe4 | 115.47 (12) | C17—C16—H16A | 119.1 |
Fe3—S4—Fe4 | 83.74 (3) | C5—C6—C7 | 118.8 (4) |
C31—C30—C29 | 121.4 (4) | C5—C6—C11 | 119.6 (3) |
C31—C30—H30A | 119.3 | C7—C6—C11 | 121.6 (3) |
C29—C30—H30A | 119.3 | C8—C7—C6 | 118.9 (4) |
C34—C29—C30 | 118.9 (3) | C8—C7—C10 | 119.6 (4) |
C34—C29—S4 | 118.9 (3) | C6—C7—C10 | 121.5 (4) |
C30—C29—S4 | 122.2 (3) | C24—C23—C22 | 118.3 (3) |
C31—C32—C33 | 118.6 (4) | C24—C23—C27 | 120.3 (4) |
C31—C32—C36 | 121.8 (4) | C22—C23—C27 | 121.4 (4) |
C33—C32—C36 | 119.6 (4) | C25—C20—C21 | 118.3 (3) |
O4—C28—Fe3 | 176.6 (4) | C25—C20—S3 | 119.2 (3) |
C29—C34—C33 | 119.4 (4) | C21—C20—S3 | 122.5 (3) |
C29—C34—H34A | 120.3 | C12—C13—C14 | 121.6 (4) |
C33—C34—H34A | 120.3 | C12—C13—H13A | 119.2 |
C32—C31—C30 | 119.6 (4) | C14—C13—H13A | 119.2 |
C32—C31—C35 | 121.6 (4) | C6—C11—H11A | 109.5 |
C30—C31—C35 | 118.8 (4) | C6—C11—H11B | 109.5 |
C32—C33—C34 | 122.1 (4) | H11A—C11—H11B | 109.5 |
C32—C33—H33A | 118.9 | C6—C11—H11C | 109.5 |
C34—C33—H33A | 118.9 | H11A—C11—H11C | 109.5 |
C32—C36—H36A | 109.5 | H11B—C11—H11C | 109.5 |
C32—C36—H36B | 109.5 | C8—C9—C4 | 119.7 (4) |
H36A—C36—H36B | 109.5 | C8—C9—H9A | 120.1 |
C32—C36—H36C | 109.5 | C4—C9—H9A | 120.1 |
H36A—C36—H36C | 109.5 | C16—C15—C14 | 119.0 (3) |
H36B—C36—H36C | 109.5 | C16—C15—C19 | 119.5 (4) |
C31—C35—H35A | 109.5 | C14—C15—C19 | 121.5 (4) |
C31—C35—H35B | 109.5 | C22—C21—C20 | 121.7 (3) |
H35A—C35—H35B | 109.5 | C22—C21—H21A | 119.2 |
C31—C35—H35C | 109.5 | C20—C21—H21A | 119.2 |
H35A—C35—H35C | 109.5 | C23—C24—C25 | 122.2 (4) |
H35B—C35—H35C | 109.5 | C23—C24—H24A | 118.9 |
C1—Fe1—C3 | 95.14 (17) | C25—C24—H24A | 118.9 |
C1—Fe1—C2 | 94.56 (16) | C23—C27—H27A | 109.5 |
C3—Fe1—C2 | 94.67 (17) | C23—C27—H27B | 109.5 |
C1—Fe1—S2 | 88.78 (12) | H27A—C27—H27B | 109.5 |
C3—Fe1—S2 | 92.12 (12) | C23—C27—H27C | 109.5 |
C2—Fe1—S2 | 172.13 (12) | H27A—C27—H27C | 109.5 |
C1—Fe1—S1 | 173.89 (12) | H27B—C27—H27C | 109.5 |
C3—Fe1—S1 | 86.71 (13) | C15—C14—C13 | 119.1 (4) |
C2—Fe1—S1 | 91.08 (12) | C15—C14—C18 | 121.8 (4) |
S2—Fe1—S1 | 85.33 (3) | C13—C14—C18 | 119.1 (4) |
C1—Fe1—S3 | 91.92 (12) | C22—C26—H26A | 109.5 |
C3—Fe1—S3 | 171.31 (13) | C22—C26—H26B | 109.5 |
C2—Fe1—S3 | 89.81 (13) | H26A—C26—H26B | 109.5 |
S2—Fe1—S3 | 82.94 (3) | C22—C26—H26C | 109.5 |
S1—Fe1—S3 | 85.76 (3) | H26A—C26—H26C | 109.5 |
S1vi—Fe2—S1 | 180.00 (5) | H26B—C26—H26C | 109.5 |
S1vi—Fe2—S2vi | 78.91 (3) | C15—C19—H19A | 109.5 |
S1—Fe2—S2vi | 101.09 (3) | C15—C19—H19B | 109.5 |
S1vi—Fe2—S2 | 101.09 (3) | H19A—C19—H19B | 109.5 |
S1—Fe2—S2 | 78.91 (3) | C15—C19—H19C | 109.5 |
S2vi—Fe2—S2 | 180.00 (5) | H19A—C19—H19C | 109.5 |
S1vi—Fe2—S3 | 101.31 (3) | H19B—C19—H19C | 109.5 |
S1—Fe2—S3 | 78.69 (3) | C7—C10—H10A | 109.5 |
S2vi—Fe2—S3 | 104.72 (3) | C7—C10—H10B | 109.5 |
S2—Fe2—S3 | 75.28 (3) | H10A—C10—H10B | 109.5 |
S1vi—Fe2—S3vi | 78.69 (3) | C7—C10—H10C | 109.5 |
S1—Fe2—S3vi | 101.31 (3) | H10A—C10—H10C | 109.5 |
S2vi—Fe2—S3vi | 75.28 (3) | H10B—C10—H10C | 109.5 |
S2—Fe2—S3vi | 104.72 (3) | C14—C18—H18A | 109.5 |
S3—Fe2—S3vi | 180.00 (7) | C14—C18—H18B | 109.5 |
C12—S2—Fe1 | 112.01 (11) | H18A—C18—H18B | 109.5 |
C12—S2—Fe2 | 117.88 (12) | C14—C18—H18C | 109.5 |
Fe1—S2—Fe2 | 82.72 (3) | H18A—C18—H18C | 109.5 |
C20—S3—Fe1 | 109.96 (11) | H18B—C18—H18C | 109.5 |
Symmetry codes: (i) −y, x−y, z; (ii) −x+y, −x, z; (iii) x−y, x, −z+2; (iv) y, −x+y, −z+2; (v) −x, −y, −z+2; (vi) −x+1, −y, −z. |