Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802018573/ci6145sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802018573/ci6145Isup2.hkl |
CCDC reference: 200734
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.014 Å
- Disorder in solvent or counterion
- R factor = 0.057
- wR factor = 0.144
- Data-to-parameter ratio = 15.0
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level B:
THETM_01 Alert B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5723
Author response: ... Data were collected to theta max. of 25deg., but those with theta greater than 24deg. were found to be unreliable and were not used in the final refinement. |
Alert Level C:
PLAT_202 Alert C Isotropic non-H Atoms in Anion/Solvent = 6 PLAT_302 Alert C Anion/Solvent Disorder ....................... 50.00 Perc. General Notes
ABSTM_02 When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.851 Tmax scaled 0.817 Tmin scaled 0.778
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
2 Alert Level C = Please check
Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1992); cell refinement: CAD-4 EXPRESS; data reduction: CAD4 Processing Program (Hursthouse, 1976); program(s) used to solve structure: SHELXS86 (Sheldrick, 1986); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
[Fe3(C6H12NS3)2(CO)2]·C6H6 | F(000) = 1416 |
Mr = 690.37 | Dx = 1.655 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2yn | Cell parameters from 24 reflections |
a = 14.1644 (12) Å | θ = 10–11° |
b = 11.0663 (15) Å | µ = 2.02 mm−1 |
c = 17.820 (2) Å | T = 293 K |
β = 97.226 (8)° | Rectangular prism, orange–brown |
V = 2771.1 (6) Å3 | 0.74 × 0.13 × 0.10 mm |
Z = 4 |
Enraf-Nonius CAD-4 diffractometer | 1873 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.058 |
Graphite monochromator | θmax = 24.0°, θmin = 1.5° |
scintillation counter; ω/2θ scans | h = −1→16 |
Absorption correction: ψ scan (EMPABS; Sheldrick et al., 1977) | k = −1→12 |
Tmin = 0.914, Tmax = 0.960 | l = −20→20 |
5226 measured reflections | 3 standard reflections every 300 reflections |
4356 independent reflections | intensity decay: none |
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)] = 0.057 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.144 | H-atom parameters constrained |
S = 0.98 | w = 1/[σ2(Fo2) + (0.036P)2] where P = (Fo2 + 2Fc2)/3 |
4356 reflections | (Δ/σ)max = 0.001 |
291 parameters | Δρmax = 0.59 e Å−3 |
0 restraints | Δρmin = −0.47 e Å−3 |
Experimental. Data were collected to θmax of 25° giving maximum h k l indices of 16, 13 and 21, and 4865 unique reflections, but those with θ greater than 24° were found to be unreliable and were not used in the final refinement, leaving data to maximum indices of 16, 12 and 20 and 4356 unique reflections with 1899 observed. |
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. Data were corrected for Lorentz-polarization effects, (Hursthouse, 1976), absorption using EMPABS, (Sheldrick et al., 1977), and negative intensities were eliminated using BAYES, (French et al., 1978), before structure solution and 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. 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 | Occ. (<1) | |
Fe1 | 0.40244 (10) | 0.91111 (11) | 0.63558 (7) | 0.0442 (4) | |
S1 | 0.35667 (19) | 0.7549 (2) | 0.70546 (13) | 0.0526 (7) | |
S2 | 0.4050 (2) | 0.8431 (2) | 0.51728 (13) | 0.0545 (7) | |
S3 | 0.4500 (2) | 1.0903 (2) | 0.68099 (14) | 0.0597 (7) | |
N4 | 0.5399 (5) | 0.8531 (7) | 0.6593 (4) | 0.050 (2) | |
C14 | 0.4738 (7) | 0.7026 (9) | 0.7429 (5) | 0.061 (3) | |
H14A | 0.4944 | 0.7438 | 0.7902 | 0.073* | |
H14B | 0.4714 | 0.6167 | 0.7534 | 0.073* | |
C41 | 0.5450 (8) | 0.7256 (9) | 0.6877 (6) | 0.074 (3) | |
H41A | 0.6087 | 0.7095 | 0.7125 | 0.089* | |
H41B | 0.5326 | 0.6707 | 0.6452 | 0.089* | |
C24 | 0.5299 (7) | 0.8001 (10) | 0.5235 (5) | 0.068 (3) | |
H24A | 0.5355 | 0.7130 | 0.5286 | 0.082* | |
H24B | 0.5548 | 0.8234 | 0.4773 | 0.082* | |
C42 | 0.5879 (7) | 0.8599 (11) | 0.5902 (5) | 0.074 (3) | |
H42A | 0.6495 | 0.8207 | 0.5997 | 0.089* | |
H42B | 0.5983 | 0.9439 | 0.5782 | 0.089* | |
C34 | 0.5772 (7) | 1.0631 (9) | 0.7032 (6) | 0.066 (3) | |
H34A | 0.6099 | 1.0868 | 0.6608 | 0.079* | |
H34B | 0.6026 | 1.1103 | 0.7470 | 0.079* | |
C43 | 0.5920 (8) | 0.9311 (9) | 0.7192 (6) | 0.075 (3) | |
H43A | 0.6594 | 0.9131 | 0.7232 | 0.090* | |
H43B | 0.5705 | 0.9122 | 0.7674 | 0.090* | |
C1 | 0.2916 (9) | 0.9729 (9) | 0.6158 (6) | 0.069 (3) | |
O1 | 0.2190 (6) | 1.0200 (8) | 0.6028 (7) | 0.129 (4) | |
Fe2 | 0.33136 (10) | 0.69828 (12) | 0.58149 (7) | 0.0455 (4) | |
Fe3 | 0.23887 (10) | 0.52547 (12) | 0.49710 (7) | 0.0518 (4) | |
S4 | 0.17006 (19) | 0.6872 (2) | 0.54539 (14) | 0.0570 (7) | |
S5 | 0.39107 (18) | 0.5158 (2) | 0.55223 (14) | 0.0535 (7) | |
S6 | 0.1667 (3) | 0.3880 (3) | 0.42039 (16) | 0.0873 (11) | |
N7 | 0.2024 (5) | 0.4255 (7) | 0.5862 (4) | 0.048 (2) | |
C47 | 0.1181 (7) | 0.6135 (9) | 0.6231 (6) | 0.071 (3) | |
H47A | 0.1167 | 0.6696 | 0.6648 | 0.085* | 0.541 (15) |
H47B | 0.0534 | 0.5884 | 0.6060 | 0.085* | 0.541 (15) |
H47C | 0.1553 | 0.6333 | 0.6710 | 0.085* | 0.459 (15) |
H47D | 0.0537 | 0.6426 | 0.6244 | 0.085* | 0.459 (15) |
C74A | 0.1801 (13) | 0.5015 (15) | 0.6496 (9) | 0.046 (5)* | 0.541 (15) |
H74A | 0.2391 | 0.5288 | 0.6781 | 0.056* | 0.541 (15) |
H74B | 0.1466 | 0.4530 | 0.6831 | 0.056* | 0.541 (15) |
C74B | 0.1170 (16) | 0.4798 (19) | 0.6118 (12) | 0.053 (7)* | 0.459 (15) |
H74C | 0.1069 | 0.4419 | 0.6592 | 0.063* | 0.459 (15) |
H74D | 0.0628 | 0.4598 | 0.5750 | 0.063* | 0.459 (15) |
C57 | 0.3757 (7) | 0.4138 (8) | 0.6320 (5) | 0.062 (3) | |
H57A | 0.4273 | 0.3557 | 0.6393 | 0.074* | 0.541 (15) |
H57B | 0.3754 | 0.4599 | 0.6783 | 0.074* | 0.541 (15) |
H57C | 0.3823 | 0.3305 | 0.6166 | 0.074* | 0.459 (15) |
H57D | 0.4244 | 0.4303 | 0.6741 | 0.074* | 0.459 (15) |
C75A | 0.2799 (12) | 0.3483 (17) | 0.6121 (10) | 0.051 (6)* | 0.541 (15) |
H75A | 0.2868 | 0.2887 | 0.5733 | 0.061* | 0.541 (15) |
H75B | 0.2649 | 0.3054 | 0.6566 | 0.061* | 0.541 (15) |
C75B | 0.2808 (13) | 0.432 (2) | 0.6560 (11) | 0.049 (6)* | 0.459 (15) |
H75C | 0.2784 | 0.5104 | 0.6803 | 0.059* | 0.459 (15) |
H75D | 0.2691 | 0.3705 | 0.6924 | 0.059* | 0.459 (15) |
C67 | 0.1251 (8) | 0.2859 (10) | 0.4893 (6) | 0.079 (4) | |
H67A | 0.0646 | 0.2510 | 0.4686 | 0.095* | 0.541 (15) |
H67B | 0.1704 | 0.2206 | 0.5002 | 0.095* | 0.541 (15) |
H67C | 0.0593 | 0.3038 | 0.4946 | 0.095* | 0.459 (15) |
H67D | 0.1284 | 0.2032 | 0.4718 | 0.095* | 0.459 (15) |
C76A | 0.1141 (16) | 0.350 (2) | 0.5586 (11) | 0.077 (7)* | 0.541 (15) |
H76A | 0.1027 | 0.2926 | 0.5975 | 0.092* | 0.541 (15) |
H76B | 0.0591 | 0.4030 | 0.5499 | 0.092* | 0.541 (15) |
C76B | 0.1870 (18) | 0.300 (2) | 0.5669 (12) | 0.066 (8)* | 0.459 (15) |
H76C | 0.1556 | 0.2603 | 0.6057 | 0.079* | 0.459 (15) |
H76D | 0.2478 | 0.2602 | 0.5652 | 0.079* | 0.459 (15) |
C2 | 0.2663 (8) | 0.6038 (10) | 0.4178 (6) | 0.069 (3) | |
O2 | 0.2819 (7) | 0.6534 (8) | 0.3642 (4) | 0.117 (4) | |
C81A | 0.0452 (17) | 1.119 (2) | 0.3078 (13) | 0.059 (7)* | 0.61 (3) |
H81A | 0.0253 | 1.1800 | 0.2734 | 0.070* | 0.61 (3) |
C82A | 0.1288 (18) | 1.080 (3) | 0.3086 (15) | 0.082 (8)* | 0.61 (3) |
H82A | 0.1698 | 1.1166 | 0.2787 | 0.099* | 0.61 (3) |
C83A | 0.1600 (17) | 0.982 (2) | 0.3539 (15) | 0.080 (7)* | 0.61 (3) |
H83A | 0.2179 | 0.9445 | 0.3497 | 0.096* | 0.61 (3) |
C84A | 0.1037 (18) | 0.944 (2) | 0.4035 (16) | 0.072 (9)* | 0.61 (3) |
H84A | 0.1285 | 0.8900 | 0.4405 | 0.086* | 0.61 (3) |
C85A | 0.0073 (15) | 0.9827 (19) | 0.4034 (10) | 0.054 (6)* | 0.61 (3) |
H85A | −0.0338 | 0.9466 | 0.4335 | 0.064* | 0.61 (3) |
C86A | −0.0199 (16) | 1.0778 (19) | 0.3551 (12) | 0.062 (6)* | 0.61 (3) |
H86A | −0.0796 | 1.1131 | 0.3540 | 0.075* | 0.61 (3) |
C81B | 0.013 (2) | 1.117 (3) | 0.3223 (17) | 0.043 (9)* | 0.39 (3) |
H81B | −0.0331 | 1.1738 | 0.3065 | 0.052* | 0.39 (3) |
C82B | 0.097 (3) | 1.086 (3) | 0.282 (2) | 0.067 (11)* | 0.39 (3) |
H82B | 0.1050 | 1.1281 | 0.2380 | 0.081* | 0.39 (3) |
C83B | 0.160 (2) | 1.000 (3) | 0.307 (2) | 0.071 (11)* | 0.39 (3) |
H83B | 0.2118 | 0.9855 | 0.2809 | 0.086* | 0.39 (3) |
C84B | 0.147 (3) | 0.927 (4) | 0.376 (2) | 0.080 (12)* | 0.39 (3) |
H84B | 0.1875 | 0.8646 | 0.3929 | 0.096* | 0.39 (3) |
C85B | 0.069 (3) | 0.960 (3) | 0.4126 (17) | 0.047 (10)* | 0.39 (3) |
H85B | 0.0562 | 0.9186 | 0.4555 | 0.057* | 0.39 (3) |
C86B | 0.017 (2) | 1.047 (3) | 0.3871 (16) | 0.045 (8)* | 0.39 (3) |
H86B | −0.0287 | 1.0683 | 0.4180 | 0.054* | 0.39 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0621 (9) | 0.0286 (7) | 0.0429 (7) | −0.0003 (7) | 0.0108 (7) | 0.0012 (6) |
S1 | 0.0786 (19) | 0.0424 (15) | 0.0400 (13) | −0.0059 (14) | 0.0196 (13) | −0.0030 (12) |
S2 | 0.087 (2) | 0.0389 (15) | 0.0382 (13) | −0.0060 (14) | 0.0087 (13) | 0.0057 (11) |
S3 | 0.087 (2) | 0.0354 (14) | 0.0577 (16) | −0.0029 (15) | 0.0127 (14) | −0.0044 (13) |
N4 | 0.059 (5) | 0.042 (5) | 0.049 (5) | 0.001 (4) | 0.006 (4) | 0.003 (4) |
C14 | 0.084 (8) | 0.050 (7) | 0.047 (6) | −0.012 (6) | 0.000 (5) | 0.014 (5) |
C41 | 0.092 (9) | 0.055 (8) | 0.071 (7) | 0.002 (6) | 0.000 (7) | 0.023 (6) |
C24 | 0.095 (9) | 0.058 (7) | 0.058 (7) | −0.004 (7) | 0.032 (6) | −0.008 (6) |
C42 | 0.076 (8) | 0.086 (9) | 0.065 (7) | 0.013 (7) | 0.026 (6) | 0.021 (7) |
C34 | 0.074 (8) | 0.058 (7) | 0.061 (7) | −0.020 (6) | −0.009 (6) | 0.010 (6) |
C43 | 0.089 (9) | 0.051 (7) | 0.081 (8) | 0.002 (6) | −0.004 (7) | 0.017 (6) |
C1 | 0.069 (8) | 0.039 (7) | 0.096 (9) | −0.011 (6) | −0.001 (7) | −0.012 (6) |
O1 | 0.062 (6) | 0.074 (7) | 0.244 (12) | 0.023 (5) | −0.002 (7) | −0.001 (7) |
Fe2 | 0.0684 (10) | 0.0311 (7) | 0.0387 (7) | −0.0036 (7) | 0.0131 (7) | −0.0003 (6) |
Fe3 | 0.0777 (11) | 0.0412 (8) | 0.0377 (7) | −0.0092 (8) | 0.0126 (7) | −0.0001 (7) |
S4 | 0.0692 (18) | 0.0381 (15) | 0.0641 (16) | 0.0054 (13) | 0.0097 (14) | 0.0122 (13) |
S5 | 0.0628 (18) | 0.0411 (15) | 0.0600 (16) | 0.0003 (13) | 0.0205 (13) | −0.0134 (13) |
S6 | 0.131 (3) | 0.076 (2) | 0.0520 (17) | −0.034 (2) | −0.0005 (18) | −0.0125 (16) |
N7 | 0.060 (5) | 0.036 (5) | 0.050 (5) | 0.009 (4) | 0.011 (4) | 0.008 (4) |
C47 | 0.075 (8) | 0.061 (8) | 0.085 (8) | 0.012 (6) | 0.047 (6) | 0.020 (6) |
C57 | 0.085 (8) | 0.029 (5) | 0.067 (7) | 0.001 (6) | −0.006 (6) | −0.007 (5) |
C67 | 0.096 (9) | 0.061 (8) | 0.076 (8) | −0.026 (7) | −0.013 (7) | 0.002 (6) |
C2 | 0.101 (9) | 0.055 (7) | 0.053 (7) | −0.012 (7) | 0.014 (6) | −0.002 (6) |
O2 | 0.203 (10) | 0.111 (7) | 0.043 (4) | −0.052 (7) | 0.038 (5) | 0.011 (5) |
Fe1—C1 | 1.708 (13) | S5—C57 | 1.850 (10) |
Fe1—N4 | 2.043 (8) | S6—C67 | 1.820 (10) |
Fe1—S3 | 2.214 (3) | N7—C75A | 1.422 (17) |
Fe1—S2 | 2.243 (3) | N7—C76B | 1.45 (2) |
Fe1—S1 | 2.272 (3) | N7—C74B | 1.47 (2) |
Fe1—Fe2 | 2.6917 (18) | N7—C74A | 1.474 (17) |
S1—C14 | 1.805 (10) | N7—C76A | 1.53 (2) |
S1—Fe2 | 2.281 (3) | N7—C75B | 1.56 (2) |
S2—C24 | 1.822 (10) | C47—C74B | 1.49 (2) |
S2—Fe2 | 2.295 (3) | C47—C74A | 1.558 (18) |
S3—C34 | 1.820 (10) | C57—C75B | 1.47 (2) |
N4—C42 | 1.481 (11) | C57—C75A | 1.540 (18) |
N4—C43 | 1.493 (12) | C67—C76A | 1.45 (2) |
N4—C41 | 1.498 (11) | C67—C76B | 1.55 (2) |
C14—C41 | 1.516 (13) | C2—O2 | 1.148 (11) |
C24—C42 | 1.510 (12) | C81A—C82A | 1.26 (3) |
C34—C43 | 1.498 (13) | C81A—C86A | 1.40 (3) |
C1—O1 | 1.150 (12) | C82A—C83A | 1.39 (3) |
Fe2—S5 | 2.276 (3) | C83A—C84A | 1.33 (3) |
Fe2—S4 | 2.298 (3) | C84A—C85A | 1.43 (3) |
Fe2—Fe3 | 2.6721 (18) | C85A—C86A | 1.38 (3) |
Fe3—C2 | 1.743 (11) | C81B—C82B | 1.50 (5) |
Fe3—N7 | 2.054 (7) | C81B—C86B | 1.38 (4) |
Fe3—S6 | 2.209 (3) | C82B—C83B | 1.34 (5) |
Fe3—S5 | 2.256 (3) | C83B—C84B | 1.50 (5) |
Fe3—S4 | 2.260 (3) | C84B—C85B | 1.40 (5) |
S4—C47 | 1.838 (9) | C85B—C86B | 1.26 (4) |
C1—Fe1—N4 | 174.7 (4) | N7—Fe3—Fe2 | 95.9 (2) |
C1—Fe1—S3 | 87.0 (3) | S6—Fe3—Fe2 | 175.95 (11) |
N4—Fe1—S3 | 88.1 (2) | S5—Fe3—Fe2 | 54.20 (7) |
C1—Fe1—S2 | 93.6 (4) | S4—Fe3—Fe2 | 54.77 (8) |
N4—Fe1—S2 | 87.8 (2) | C47—S4—Fe3 | 99.7 (3) |
S3—Fe1—S2 | 127.13 (11) | C47—S4—Fe2 | 106.9 (4) |
C1—Fe1—S1 | 95.7 (4) | Fe3—S4—Fe2 | 71.79 (9) |
N4—Fe1—S1 | 88.7 (2) | C57—S5—Fe3 | 99.5 (3) |
S3—Fe1—S1 | 125.14 (11) | C57—S5—Fe2 | 106.4 (3) |
S2—Fe1—S1 | 107.43 (10) | Fe3—S5—Fe2 | 72.26 (9) |
C1—Fe1—Fe2 | 89.1 (3) | C67—S6—Fe3 | 100.0 (3) |
N4—Fe1—Fe2 | 95.9 (2) | C75A—N7—C76B | 65.5 (12) |
S3—Fe1—Fe2 | 175.77 (10) | C75A—N7—C74B | 140.8 (12) |
S2—Fe1—Fe2 | 54.52 (7) | C76B—N7—C74B | 111.2 (14) |
S1—Fe1—Fe2 | 53.91 (7) | C75A—N7—C74A | 108.9 (11) |
C14—S1—Fe1 | 97.7 (3) | C76B—N7—C74A | 133.7 (13) |
C14—S1—Fe2 | 107.2 (3) | C74B—N7—C74A | 42.9 (9) |
Fe1—S1—Fe2 | 72.48 (8) | C75A—N7—C76A | 110.1 (13) |
C24—S2—Fe1 | 99.3 (3) | C76B—N7—C76A | 46.1 (11) |
C24—S2—Fe2 | 106.6 (3) | C74B—N7—C76A | 69.6 (12) |
Fe1—S2—Fe2 | 72.75 (8) | C74A—N7—C76A | 108.1 (12) |
C34—S3—Fe1 | 100.3 (3) | C75A—N7—C75B | 47.7 (9) |
C42—N4—C43 | 109.2 (8) | C76B—N7—C75B | 107.8 (13) |
C42—N4—C41 | 108.7 (8) | C74B—N7—C75B | 105.3 (12) |
C43—N4—C41 | 107.7 (7) | C74A—N7—C75B | 64.0 (10) |
C42—N4—Fe1 | 109.7 (6) | C76A—N7—C75B | 138.7 (12) |
C43—N4—Fe1 | 109.8 (6) | C75A—N7—Fe3 | 108.4 (8) |
C41—N4—Fe1 | 111.7 (6) | C76B—N7—Fe3 | 112.4 (10) |
C41—C14—S1 | 111.2 (7) | C74B—N7—Fe3 | 108.4 (9) |
N4—C41—C14 | 111.7 (9) | C74A—N7—Fe3 | 112.6 (8) |
C42—C24—S2 | 111.2 (7) | C76A—N7—Fe3 | 108.6 (9) |
N4—C42—C24 | 111.8 (8) | C75B—N7—Fe3 | 111.6 (8) |
C43—C34—S3 | 108.2 (7) | C74B—C47—C74A | 41.2 (9) |
N4—C43—C34 | 112.5 (8) | C74B—C47—S4 | 109.6 (10) |
O1—C1—Fe1 | 176.6 (10) | C74A—C47—S4 | 108.5 (8) |
S5—Fe2—S1 | 116.63 (11) | N7—C74A—C47 | 112.9 (12) |
S5—Fe2—S2 | 107.48 (10) | N7—C74B—C47 | 116.8 (15) |
S1—Fe2—S2 | 105.37 (10) | C75B—C57—C75A | 47.4 (9) |
S5—Fe2—S4 | 105.88 (11) | C75B—C57—S5 | 109.8 (9) |
S1—Fe2—S4 | 108.38 (11) | C75A—C57—S5 | 107.2 (8) |
S2—Fe2—S4 | 113.33 (10) | N7—C75A—C57 | 114.4 (13) |
S5—Fe2—Fe3 | 53.54 (8) | C57—C75B—N7 | 110.2 (14) |
S1—Fe2—Fe3 | 138.41 (9) | C76A—C67—C76B | 45.7 (10) |
S2—Fe2—Fe3 | 116.15 (8) | C76A—C67—S6 | 110.4 (11) |
S4—Fe2—Fe3 | 53.44 (8) | C76B—C67—S6 | 110.3 (10) |
S5—Fe2—Fe1 | 136.53 (9) | C67—C76A—N7 | 111.7 (15) |
S1—Fe2—Fe1 | 53.61 (7) | N7—C76B—C67 | 111.0 (16) |
S2—Fe2—Fe1 | 52.73 (7) | O2—C2—Fe3 | 177.7 (10) |
S4—Fe2—Fe1 | 117.44 (9) | C82A—C81A—C86A | 125 (2) |
Fe3—Fe2—Fe1 | 164.28 (7) | C81A—C82A—C83A | 120 (2) |
C2—Fe3—N7 | 176.5 (4) | C84A—C83A—C82A | 117 (3) |
C2—Fe3—S6 | 88.5 (3) | C83A—C84A—C85A | 124 (2) |
N7—Fe3—S6 | 88.0 (2) | C86A—C85A—C84A | 114.7 (18) |
C2—Fe3—S5 | 94.5 (4) | C85A—C86A—C81A | 118.0 (18) |
N7—Fe3—S5 | 87.5 (2) | C86B—C81B—C82B | 109 (3) |
S6—Fe3—S5 | 125.40 (13) | C83B—C82B—C81B | 122 (3) |
C2—Fe3—S4 | 93.8 (4) | C82B—C83B—C84B | 120 (3) |
N7—Fe3—S4 | 88.3 (2) | C85B—C84B—C83B | 116 (3) |
S6—Fe3—S4 | 126.39 (14) | C86B—C85B—C84B | 119 (3) |
S5—Fe3—S4 | 107.83 (11) | C85B—C86B—C81B | 133 (3) |
C2—Fe3—Fe2 | 87.5 (3) | ||
Fe2—S1—C14—C41 | 42.9 (8) | S4—C47—C74B—N7 | 41.9 (19) |
Fe1—S1—C14—C41 | −31.1 (7) | C47—C74B—N7—Fe3 | −47.6 (18) |
S1—C14—C41—N4 | 49.3 (10) | Fe2—S5—C57—C75A | 92.8 (9) |
C14—C41—N4—Fe1 | −41.7 (10) | Fe3—S5—C57—C75A | 18.7 (9) |
Fe2—S2—C24—C42 | −93.0 (7) | S5—C57—C75A—N7 | −48.4 (14) |
Fe1—S2—C24—C42 | −18.4 (8) | C57—C75A—N7—Fe3 | 54.1 (14) |
S2—C24—C42—N4 | 44.8 (11) | Fe2—S5—C57—C75B | 42.8 (11) |
C24—C42—N4—Fe1 | −50.1 (10) | Fe3—S5—C57—C75B | −31.4 (10) |
Fe1—S3—C34—C43 | −27.2 (8) | S5—C57—C75B—N7 | 50.6 (15) |
S3—C34—C43—N4 | 49.8 (11) | C57—C75B—N7—Fe3 | −46.2 (15) |
C34—C43—N4—Fe1 | −48.0 (10) | Fe3—S6—C67—C76A | 25.3 (12) |
Fe2—S4—C47—C74A | −45.4 (10) | S6—C67—C76A—N7 | −49.2 (18) |
Fe3—S4—C47—C74A | 28.4 (10) | C67—C76A—N7—Fe3 | 49.2 (18) |
S4—C47—C74A—N7 | −47.3 (15) | Fe3—S6—C67—C76B | −23.6 (13) |
C47—C74A—N7—Fe3 | 42.7 (14) | S6—C67—C76B—N7 | 45.4 (19) |
Fe2—S4—C47—C74B | −89.1 (12) | C67—C76B—N7—Fe3 | −45.5 (19) |
Fe3—S4—C47—C74B | −15.3 (12) |