metal-organic compounds
Bis(4-cobaltoceniumyl-1-ferrocenyl-3-methyl-1,2,3-triazolylidene)gold(I) hexafluoridophosphate–trifluoromethanesulfonate (1.2/1.8)
aUniversity of Innsbruck, Faculty of Chemistry and Pharmacy, Innrain 80-82, 6020 Innsbruck, Austria
*Correspondence e-mail: benno.bildstein@uibk.ac.at
The title compound, [AuCo2Fe2(C5H5)4(C13H11N3)2](PF6)1.2(CF3SO3)1.8, was synthesized by deprotonation of 4-cobaltoceniumyl-1-ferrocenyl-3-methyl-1,2,3-triazolium hexafluoridophosphate trifluoromethanesulfonate with thallium ethoxide, followed by transmetalation with chlorido(triphenylphosphine)gold(I), crystallizing as orange prisms. It is a unique example of a homoleptic dimetallocenyl-substituted triazolylidene complex.
Keywords: homoleptic triazolylidene complex; tricationic; push–pull system; gold; crystal structure.
CCDC reference: 1832896
Structure description
The title compound (Figs. 1 and 2) is the first representative of a homoleptic dimetallocenyl substituted triazolylidene complex. As a result of the divergent electronic properties of the metallocene moieties, the ligand scaffold constitutes a push–pull system.
Structurally, regular ferrocene and cobaltocenium sandwich entities are observed, exhibiting coplanar cyclopentadienyl rings and displaying unexceptional carbon–iron [2.016 (4)–2.054 (14) Å], carbon–cobalt [2.014 (6)–2.048 (5) Å], as well as carbon–carbon [1.392 (15)(16)–1.433 (7)(14) Å] bond distances. The triazolylidene ring also has the anticipated bond lengths similar to its heteroleptic congeners, which have been published recently (Vanicek et al., 2018). The carbene–gold distances of 2.021 (4) and 2.030 (4) Å are in line with expectations for this class of compounds.
Synthesis and crystallization
Bis(4-cobaltoceniumyl-1-ferrocenyl-3-methyltriazolylidene)gold(I)–hexafluoridophosphate–trifluoromethanesulfonate (1/1.2/1.8) was obtained by deprotonating 0.140 g (0.186 mmol, 1 equiv.) of 4-cobaltoceniumyl-1-ferrocenyl-3-methyltriazolium hexafluoridophosphate trifluoromethanesulfonate (Vanicek et al., 2018) with 0.37 ml of a freshly prepared 0.5 M thallium ethoxide THF solution (0.186 mmol, 1 equiv.) in 35 ml of THF (abs) at −80°C with the exclusion of light and under protection from air by an argon atmosphere. The reaction mixture was allowed to warm to −60°C and 0.092 g (0.186 mmol, 1 equiv.) of chlorido(triphenylphosphine)gold(I) was added. After warming to room temperature, the reaction was completed overnight. Precipitated thallium chloride was filtered off via syringe filtration, 300 ml of diethyl ether was added and the orange product was allowed to precipitate at −20°C for 2 h. The orange powder was filtered off through a Büchner funnel and washed thoroughly with three portions of diethyl ether. Meanwhile, the oily product was washed out of the funnel with acetone and the solvent was removed on a rotary evaporator. Drying in vacuo provided an orange oily foam, representing a product mixture containing various hetero- and homoleptic triazolylidene complexes from the 1H, 13C NMR and mass spectra. Single crystals of the title compound were obtained at 4°C via diffusion crystallization in acetone out of diethyl ether.
Refinement
Crystal data, data collection and structure . Specifically, the structure contains a statistical mixture of hexafluoridophosphate and trifluoromethanesulfonate anions with different distributions over three positions. The overall ratio of PF6/CF3SO3 is approximately 1.2/1.8, leading to many nearly overlapping positions. The PF6− anions seem well ordered; however, in one instance they were refined with restrained bond distances. At two of the three positions, the trifluoromethanesulfonate anions show additional positional disorder effects. Most of the C, F and O atoms were therefore refined with isotropic displacement parameters. The P and S atoms could be refined anisotropically, except for P2 and S2B with occupancies of 20% and 15% respectively. EADP/EXYZ commands were used to accommodate overlapping O- and F-atom positions in the case of the trifluoromethanesulfonate S2B.
details are summarized in Table 1Structural data
CCDC reference: 1832896
https://doi.org/10.1107/S2414314618006235/sj4176sup1.cif
contains datablocks global, I. DOI:Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2414314618006235/sj4176Isup2.hkl
Supporting information file. DOI: https://doi.org/10.1107/S2414314618006235/sj4176Isup3.mol
Supporting information file. DOI: https://doi.org/10.1107/S2414314618006235/sj4176Isup6.mol
Supporting information file. DOI: https://doi.org/10.1107/S2414314618006235/sj4176Isup4.cml
Supporting information file. DOI: https://doi.org/10.1107/S2414314618006235/sj4176Isup7.cml
Supporting information file. DOI: https://doi.org/10.1107/S2414314618006235/sj4176Isup5.cdx
Supporting information file. DOI: https://doi.org/10.1107/S2414314618006235/sj4176Isup8.cdx
Data collection: APEX2 (Bruker, 2014); cell
SAINT (Bruker, 2014); data reduction: SAINT (Bruker, 2014); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015b) and WinGX (Farrugia 2012).[AuCo2Fe2(C5H5)4(C13H11N3)2](PF6)1.2(CF3O3S)1.8 | Z = 2 |
Mr = 1547.67 | F(000) = 1518 |
Triclinic, P1 | Dx = 1.949 Mg m−3 |
a = 12.1395 (6) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 13.8587 (7) Å | Cell parameters from 9667 reflections |
c = 17.3660 (7) Å | θ = 2.8–26.7° |
α = 85.994 (1)° | µ = 4.13 mm−1 |
β = 80.863 (1)° | T = 173 K |
γ = 66.136 (1)° | Prism, orange |
V = 2637.9 (2) Å3 | 0.17 × 0.08 × 0.06 mm |
Bruker D8 QUEST PHOTON 100 diffractometer | 9826 independent reflections |
Radiation source: Incoatec Microfocus | 9103 reflections with I > 2σ(I) |
Multi layered optics monochromator | Rint = 0.036 |
Detector resolution: 10.4 pixels mm-1 | θmax = 25.5°, θmin = 2.1° |
φ and ω scans | h = −14→14 |
Absorption correction: multi-scan (SADABS; Bruker, 2014) | k = −16→16 |
Tmin = 0.697, Tmax = 0.875 | l = −21→21 |
99685 measured reflections |
Refinement on F2 | 14 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.032 | H-atom parameters constrained |
wR(F2) = 0.080 | w = 1/[σ2(Fo2) + (0.0385P)2 + 8.2499P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.003 |
9826 reflections | Δρmax = 1.15 e Å−3 |
796 parameters | Δρmin = −0.97 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. statistical mixture of PF6/triflate anions with different distribution over three positions. The ratio PF6/triflate is around 1.2/1.8, whereas many nearly overlying positions are formed. The PF6 anions seem well ordered, but must be refined in one case with restrained bond distances. At two of the three positions the triflate anions show additional positional disordered effects. Most of the C-, F- and O-atoms were refined with isotropic displacement parameters.The P- and S-atoms could be refined anisotropically, except for P2 and S2B with occupancies of 20% and 15%. EADP/EXYZ orders were used for overlying O- and F-positions at triflate S2B. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Au1 | 0.29711 (2) | 0.72636 (2) | 0.25524 (2) | 0.02587 (6) | |
Co1 | −0.05618 (6) | 0.81395 (6) | 0.20823 (4) | 0.04671 (17) | |
Co2 | 0.63689 (5) | 0.57749 (6) | 0.12477 (3) | 0.03945 (15) | |
Fe1 | 0.33999 (8) | 1.04602 (7) | 0.36457 (6) | 0.0616 (2) | |
Fe2 | 0.22712 (7) | 0.52340 (5) | 0.50978 (4) | 0.04258 (17) | |
N1 | 0.2489 (4) | 0.9607 (3) | 0.2382 (2) | 0.0384 (9) | |
N2 | 0.1862 (4) | 1.0520 (3) | 0.2043 (3) | 0.0512 (11) | |
N3 | 0.1094 (4) | 1.0309 (3) | 0.1709 (3) | 0.0494 (11) | |
N4 | 0.3356 (3) | 0.5135 (3) | 0.3317 (2) | 0.0359 (8) | |
N5 | 0.3851 (4) | 0.4093 (3) | 0.3233 (3) | 0.0535 (12) | |
N6 | 0.4595 (4) | 0.3954 (3) | 0.2573 (3) | 0.0510 (11) | |
C1 | 0.1979 (8) | 1.0944 (7) | 0.4519 (6) | 0.097 (3) | |
H1 | 0.1544 | 1.0535 | 0.4749 | 0.116* | |
C2 | 0.3046 (9) | 1.0986 (8) | 0.4759 (5) | 0.098 (3) | |
H2 | 0.3443 | 1.0611 | 0.5184 | 0.118* | |
C3 | 0.3383 (11) | 1.1676 (9) | 0.4255 (8) | 0.126 (4) | |
H3 | 0.4062 | 1.1847 | 0.4269 | 0.151* | |
C4 | 0.2549 (11) | 1.2075 (7) | 0.3722 (7) | 0.115 (4) | |
H4 | 0.2560 | 1.2573 | 0.3319 | 0.138* | |
C5 | 0.1714 (8) | 1.1630 (7) | 0.3876 (5) | 0.092 (3) | |
H5 | 0.1058 | 1.1764 | 0.3592 | 0.111* | |
C6 | 0.3868 (6) | 0.8924 (4) | 0.3399 (4) | 0.0559 (14) | |
H6 | 0.3521 | 0.8475 | 0.3676 | 0.067* | |
C7 | 0.4907 (6) | 0.9074 (5) | 0.3558 (5) | 0.0688 (18) | |
H7 | 0.5387 | 0.8735 | 0.3957 | 0.083* | |
C8 | 0.5088 (6) | 0.9821 (6) | 0.3011 (5) | 0.080 (2) | |
H8 | 0.5712 | 1.0074 | 0.2988 | 0.096* | |
C9 | 0.4210 (5) | 1.0126 (5) | 0.2512 (4) | 0.0634 (17) | |
H9 | 0.4130 | 1.0614 | 0.2090 | 0.076* | |
C10 | 0.3457 (5) | 0.9568 (4) | 0.2756 (3) | 0.0460 (12) | |
C11 | 0.2141 (4) | 0.8809 (3) | 0.2264 (3) | 0.0324 (9) | |
C12 | 0.1211 (4) | 0.9299 (3) | 0.1827 (3) | 0.0383 (10) | |
C13 | 0.0476 (5) | 0.8868 (4) | 0.1491 (3) | 0.0422 (11) | |
C14 | −0.0773 (6) | 0.9399 (4) | 0.1376 (4) | 0.0620 (16) | |
H14 | −0.1286 | 1.0112 | 0.1505 | 0.074* | |
C15 | −0.1107 (6) | 0.8679 (5) | 0.1037 (4) | 0.0639 (17) | |
H15 | −0.1883 | 0.8829 | 0.0892 | 0.077* | |
C16 | −0.0092 (5) | 0.7696 (4) | 0.0948 (3) | 0.0501 (13) | |
H16 | −0.0067 | 0.7071 | 0.0738 | 0.060* | |
C17 | 0.0882 (5) | 0.7814 (4) | 0.1229 (3) | 0.0411 (11) | |
H17 | 0.1674 | 0.7278 | 0.1241 | 0.049* | |
C18 | −0.0429 (7) | 0.8145 (9) | 0.3229 (4) | 0.091 (3) | |
H18 | 0.0009 | 0.8458 | 0.3455 | 0.109* | |
C19 | −0.1668 (7) | 0.8659 (8) | 0.3107 (4) | 0.096 (3) | |
H19 | −0.2202 | 0.9367 | 0.3233 | 0.116* | |
C20 | −0.1947 (6) | 0.7897 (7) | 0.2759 (4) | 0.080 (2) | |
H20 | −0.2711 | 0.8009 | 0.2612 | 0.096* | |
C21 | −0.0893 (6) | 0.6949 (7) | 0.2670 (4) | 0.073 (2) | |
H21 | −0.0826 | 0.6314 | 0.2452 | 0.088* | |
C22 | 0.0041 (7) | 0.7106 (8) | 0.2962 (4) | 0.082 (2) | |
H22 | 0.0847 | 0.6597 | 0.2974 | 0.099* | |
C23 | 0.0288 (7) | 1.1149 (4) | 0.1238 (4) | 0.074 (2) | |
H23A | −0.0509 | 1.1506 | 0.1551 | 0.111* | |
H23B | 0.0189 | 1.0837 | 0.0777 | 0.111* | |
H23C | 0.0649 | 1.1661 | 0.1071 | 0.111* | |
C31 | 0.3660 (7) | 0.4859 (6) | 0.5743 (4) | 0.074 (2) | |
H31 | 0.4256 | 0.5150 | 0.5683 | 0.089* | |
C32 | 0.2541 (7) | 0.5256 (5) | 0.6223 (3) | 0.0680 (18) | |
H32 | 0.2241 | 0.5863 | 0.6543 | 0.082* | |
C33 | 0.1932 (7) | 0.4596 (5) | 0.6148 (4) | 0.0656 (17) | |
H33 | 0.1151 | 0.4680 | 0.6412 | 0.079* | |
C34 | 0.2683 (6) | 0.3788 (5) | 0.5614 (4) | 0.0657 (17) | |
H34 | 0.2498 | 0.3235 | 0.5455 | 0.079* | |
C35 | 0.3762 (6) | 0.3950 (5) | 0.5359 (4) | 0.0726 (19) | |
H35 | 0.4432 | 0.3528 | 0.4997 | 0.087* | |
C36 | 0.2244 (4) | 0.6475 (3) | 0.4379 (3) | 0.0365 (10) | |
H36 | 0.2784 | 0.6822 | 0.4342 | 0.044* | |
C37 | 0.1113 (5) | 0.6749 (4) | 0.4875 (3) | 0.0452 (12) | |
H37 | 0.0760 | 0.7318 | 0.5233 | 0.054* | |
C38 | 0.0602 (5) | 0.6033 (4) | 0.4745 (3) | 0.0506 (13) | |
H38 | −0.0154 | 0.6044 | 0.5001 | 0.061* | |
C39 | 0.1406 (5) | 0.5293 (4) | 0.4168 (3) | 0.0458 (12) | |
H39 | 0.1294 | 0.4721 | 0.3971 | 0.055* | |
C40 | 0.2409 (4) | 0.5585 (3) | 0.3950 (3) | 0.0351 (10) | |
C41 | 0.3741 (4) | 0.5687 (3) | 0.2726 (2) | 0.0295 (9) | |
C42 | 0.4578 (4) | 0.4880 (3) | 0.2247 (3) | 0.0352 (10) | |
C43 | 0.5281 (4) | 0.4953 (4) | 0.1495 (3) | 0.0377 (10) | |
C44 | 0.6498 (5) | 0.4271 (4) | 0.1185 (3) | 0.0529 (14) | |
H44 | 0.7020 | 0.3668 | 0.1439 | 0.064* | |
C45 | 0.6785 (5) | 0.4650 (5) | 0.0442 (3) | 0.0544 (14) | |
H45 | 0.7536 | 0.4343 | 0.0106 | 0.065* | |
C46 | 0.5782 (5) | 0.5555 (5) | 0.0277 (3) | 0.0471 (12) | |
H46 | 0.5736 | 0.5966 | −0.0187 | 0.056* | |
C47 | 0.4854 (4) | 0.5748 (4) | 0.0921 (3) | 0.0354 (10) | |
H47 | 0.4074 | 0.6315 | 0.0965 | 0.043* | |
C48 | 0.6425 (5) | 0.6436 (6) | 0.2236 (3) | 0.0625 (17) | |
H48 | 0.6043 | 0.6358 | 0.2744 | 0.075* | |
C49 | 0.7611 (5) | 0.5771 (6) | 0.1896 (4) | 0.0701 (19) | |
H49 | 0.8164 | 0.5171 | 0.2134 | 0.084* | |
C50 | 0.7824 (5) | 0.6162 (6) | 0.1138 (3) | 0.0650 (18) | |
H50 | 0.8550 | 0.5869 | 0.0779 | 0.078* | |
C51 | 0.6771 (6) | 0.7065 (5) | 0.1003 (4) | 0.0611 (16) | |
H51 | 0.6662 | 0.7478 | 0.0539 | 0.073* | |
C52 | 0.5907 (6) | 0.7235 (5) | 0.1693 (3) | 0.0592 (16) | |
H52 | 0.5120 | 0.7790 | 0.1773 | 0.071* | |
C53 | 0.5188 (7) | 0.2880 (4) | 0.2244 (4) | 0.082 (2) | |
H53A | 0.4879 | 0.2410 | 0.2567 | 0.124* | |
H53B | 0.6070 | 0.2620 | 0.2236 | 0.124* | |
H53C | 0.5009 | 0.2898 | 0.1712 | 0.124* | |
P1 | 0.3445 (10) | 0.8760 (7) | −0.0345 (6) | 0.076 (3) | 0.4 |
F1 | 0.3882 (12) | 0.8736 (12) | 0.0659 (7) | 0.092 (4)* | 0.4 |
F2 | 0.3341 (8) | 0.8927 (7) | −0.1145 (5) | 0.0510 (19)* | 0.4 |
F3 | 0.3694 (14) | 0.7628 (10) | −0.0246 (8) | 0.073 (3)* | 0.4 |
F4 | 0.354 (2) | 0.9909 (19) | −0.0235 (16) | 0.154 (8)* | 0.4 |
F5 | 0.5015 (12) | 0.8239 (11) | −0.0462 (8) | 0.094 (4)* | 0.4 |
F6 | 0.2087 (7) | 0.9386 (6) | 0.0068 (5) | 0.038 (2)* | 0.4 |
S1 | 0.3163 (8) | 0.8598 (6) | −0.0152 (4) | 0.101 (2) | 0.3 |
O1A | 0.452 (3) | 0.763 (3) | −0.047 (2) | 0.163 (11)* | 0.3 |
O2A | 0.334 (2) | 0.7606 (19) | −0.0398 (14) | 0.094 (8)* | 0.3 |
O3A | 0.3595 (14) | 0.8355 (12) | 0.0636 (8) | 0.060 (4)* | 0.3 |
C53A | 0.394 (2) | 0.925 (2) | −0.0715 (15) | 0.071 (6)* | 0.3 |
F1A | 0.3942 (15) | 1.0076 (13) | −0.0505 (10) | 0.077 (4)* | 0.3 |
F2A | 0.5255 (17) | 0.8591 (16) | −0.0750 (12) | 0.099 (5)* | 0.3 |
F3A | 0.3692 (13) | 0.9259 (11) | −0.1323 (8) | 0.072 (3)* | 0.3 |
S1B | 0.3163 (8) | 0.8598 (6) | −0.0152 (4) | 0.101 (2) | 0.3 |
O1B | 0.1899 (10) | 0.9208 (9) | −0.0018 (6) | 0.023 (3)* | 0.3 |
O2B | 0.3142 (17) | 0.7648 (14) | 0.0209 (11) | 0.082 (5)* | 0.3 |
O3B | 0.2927 (17) | 0.8443 (15) | −0.1044 (10) | 0.084 (5)* | 0.3 |
C53B | 0.419 (2) | 0.9188 (18) | −0.0009 (13) | 0.059 (5)* | 0.3 |
F1B | 0.5321 (16) | 0.8820 (14) | −0.0338 (11) | 0.098 (5)* | 0.3 |
F2B | 0.383 (2) | 1.0248 (19) | −0.0113 (16) | 0.121 (7)* | 0.3 |
F3B | 0.4194 (13) | 0.9153 (12) | 0.0689 (8) | 0.079 (4)* | 0.3 |
P2 | 0.1628 (7) | 0.4061 (9) | 0.1531 (4) | 0.0445 (19)* | 0.2 |
F7 | 0.1686 (18) | 0.4546 (16) | 0.2361 (11) | 0.119 (7)* | 0.2 |
F8 | 0.216 (2) | 0.363 (2) | 0.0692 (12) | 0.094 (7)* | 0.2 |
F9 | 0.305 (2) | 0.386 (3) | 0.135 (2) | 0.202 (16)* | 0.2 |
F10 | 0.025 (2) | 0.430 (3) | 0.1822 (18) | 0.123 (9)* | 0.2 |
F11 | 0.239 (4) | 0.309 (3) | 0.206 (3) | 0.153 (17)* | 0.2 |
F12 | 0.119 (3) | 0.521 (2) | 0.113 (2) | 0.101 (12)* | 0.2 |
S2 | 0.1531 (2) | 0.4602 (2) | 0.15495 (14) | 0.0562 (6) | 0.65 |
O4 | 0.2742 (8) | 0.4450 (10) | 0.1396 (5) | 0.086 (3) | 0.65 |
O5 | 0.0910 (13) | 0.4842 (9) | 0.2327 (6) | 0.127 (4) | 0.65 |
O6 | 0.0814 (14) | 0.5195 (11) | 0.1027 (10) | 0.104 (6) | 0.65 |
C54 | 0.1445 (13) | 0.3373 (8) | 0.1429 (7) | 0.112 (6) | 0.65 |
F4A | 0.0326 (12) | 0.3493 (10) | 0.1622 (8) | 0.229 (7) | 0.65 |
F5A | 0.1733 (8) | 0.3092 (6) | 0.0690 (4) | 0.130 (3) | 0.65 |
F6A | 0.2163 (13) | 0.2677 (6) | 0.1874 (6) | 0.184 (6) | 0.65 |
S2B | 0.1136 (13) | 0.4051 (12) | 0.1147 (9) | 0.081 (3)* | 0.15 |
O4B | 0.075 (4) | 0.528 (3) | 0.082 (2) | 0.039 (8)* | 0.15 |
O5B | 0.1733 (8) | 0.3092 (6) | 0.0690 (4) | 0.130 (3) | 0.15 |
O6B | 0.0326 (12) | 0.3493 (10) | 0.1622 (8) | 0.229 (7) | 0.15 |
C54B | 0.209 (3) | 0.3722 (16) | 0.1826 (15) | 0.11 (2)* | 0.15 |
F4B | 0.2163 (13) | 0.2677 (6) | 0.1874 (6) | 0.184 (6) | 0.15 |
F5B | 0.1686 (18) | 0.4546 (16) | 0.2361 (11) | 0.119 (7)* | 0.15 |
F6B | 0.305 (2) | 0.386 (3) | 0.135 (2) | 0.202 (16)* | 0.15 |
P3 | 0.7881 (5) | 0.1575 (5) | 0.3563 (5) | 0.128 (2) | 0.6 |
F13 | 0.8969 (18) | 0.0396 (15) | 0.3758 (12) | 0.217 (8)* | 0.6 |
F14 | 0.6805 (14) | 0.2834 (12) | 0.3404 (10) | 0.179 (5)* | 0.6 |
F15 | 0.750 (2) | 0.1998 (19) | 0.4445 (15) | 0.246 (11)* | 0.6 |
F16 | 0.8041 (9) | 0.1167 (9) | 0.2766 (6) | 0.118 (3)* | 0.6 |
F17 | 0.8940 (9) | 0.2015 (8) | 0.3482 (6) | 0.104 (3)* | 0.6 |
F18 | 0.6711 (10) | 0.1305 (9) | 0.3665 (7) | 0.132 (3)* | 0.6 |
S3 | 0.8416 (13) | 0.1643 (19) | 0.3200 (9) | 0.319 (15) | 0.4 |
O7 | 0.7946 (16) | 0.1717 (15) | 0.2465 (10) | 0.110 (5)* | 0.4 |
O8 | 0.8867 (18) | 0.2320 (15) | 0.3144 (12) | 0.112 (6)* | 0.4 |
O9 | 0.914 (2) | 0.0664 (19) | 0.3175 (14) | 0.142 (7)* | 0.4 |
C55 | 0.712 (3) | 0.188 (3) | 0.3978 (18) | 0.102 (7)* | 0.4 |
F7A | 0.7831 (18) | 0.1487 (17) | 0.4649 (11) | 0.137 (6)* | 0.4 |
F8A | 0.6929 (15) | 0.0853 (13) | 0.4124 (10) | 0.128 (5)* | 0.4 |
F9A | 0.6562 (14) | 0.2606 (13) | 0.3942 (9) | 0.108 (4)* | 0.4 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Au1 | 0.02331 (9) | 0.02233 (9) | 0.03010 (9) | −0.00691 (6) | −0.00328 (6) | −0.00339 (6) |
Co1 | 0.0280 (3) | 0.0628 (4) | 0.0456 (4) | −0.0115 (3) | −0.0106 (3) | −0.0057 (3) |
Co2 | 0.0273 (3) | 0.0622 (4) | 0.0283 (3) | −0.0163 (3) | −0.0031 (2) | −0.0089 (3) |
Fe1 | 0.0478 (5) | 0.0529 (5) | 0.0876 (6) | −0.0211 (4) | −0.0017 (4) | −0.0362 (4) |
Fe2 | 0.0494 (4) | 0.0345 (4) | 0.0410 (4) | −0.0178 (3) | 0.0018 (3) | 0.0057 (3) |
N1 | 0.041 (2) | 0.0247 (19) | 0.045 (2) | −0.0096 (16) | 0.0007 (17) | −0.0080 (16) |
N2 | 0.064 (3) | 0.025 (2) | 0.057 (3) | −0.011 (2) | −0.002 (2) | −0.0044 (18) |
N3 | 0.063 (3) | 0.026 (2) | 0.046 (2) | −0.005 (2) | −0.008 (2) | 0.0018 (17) |
N4 | 0.036 (2) | 0.0230 (18) | 0.040 (2) | −0.0055 (15) | 0.0024 (16) | −0.0015 (15) |
N5 | 0.062 (3) | 0.026 (2) | 0.055 (3) | −0.007 (2) | 0.012 (2) | −0.0004 (18) |
N6 | 0.056 (3) | 0.025 (2) | 0.051 (3) | 0.0006 (19) | 0.006 (2) | −0.0030 (18) |
C1 | 0.095 (6) | 0.093 (6) | 0.095 (6) | −0.041 (5) | 0.038 (5) | −0.047 (5) |
C2 | 0.100 (6) | 0.115 (7) | 0.082 (6) | −0.039 (6) | −0.006 (5) | −0.048 (5) |
C3 | 0.122 (9) | 0.121 (8) | 0.155 (10) | −0.064 (7) | 0.011 (8) | −0.093 (8) |
C4 | 0.124 (8) | 0.060 (5) | 0.152 (10) | −0.034 (5) | 0.022 (7) | −0.057 (6) |
C5 | 0.072 (5) | 0.074 (5) | 0.100 (6) | 0.003 (4) | 0.008 (4) | −0.054 (5) |
C6 | 0.064 (4) | 0.043 (3) | 0.067 (4) | −0.025 (3) | −0.012 (3) | −0.011 (3) |
C7 | 0.048 (3) | 0.053 (4) | 0.106 (5) | −0.012 (3) | −0.023 (3) | −0.022 (4) |
C8 | 0.046 (4) | 0.061 (4) | 0.137 (7) | −0.024 (3) | −0.004 (4) | −0.024 (4) |
C9 | 0.043 (3) | 0.046 (3) | 0.095 (5) | −0.019 (3) | 0.015 (3) | −0.017 (3) |
C10 | 0.040 (3) | 0.031 (2) | 0.063 (3) | −0.011 (2) | 0.000 (2) | −0.017 (2) |
C11 | 0.033 (2) | 0.025 (2) | 0.034 (2) | −0.0079 (18) | 0.0008 (18) | −0.0062 (17) |
C12 | 0.045 (3) | 0.023 (2) | 0.038 (2) | −0.0051 (19) | −0.004 (2) | −0.0018 (18) |
C13 | 0.047 (3) | 0.031 (2) | 0.039 (3) | −0.003 (2) | −0.017 (2) | 0.0025 (19) |
C14 | 0.060 (4) | 0.041 (3) | 0.075 (4) | 0.000 (3) | −0.038 (3) | 0.001 (3) |
C15 | 0.064 (4) | 0.058 (4) | 0.066 (4) | −0.010 (3) | −0.044 (3) | 0.008 (3) |
C16 | 0.066 (4) | 0.047 (3) | 0.040 (3) | −0.021 (3) | −0.020 (2) | 0.001 (2) |
C17 | 0.043 (3) | 0.037 (3) | 0.038 (3) | −0.011 (2) | −0.005 (2) | 0.002 (2) |
C18 | 0.084 (5) | 0.197 (10) | 0.036 (3) | −0.104 (6) | −0.002 (3) | −0.003 (4) |
C19 | 0.065 (4) | 0.165 (8) | 0.077 (5) | −0.068 (5) | 0.025 (4) | −0.062 (5) |
C20 | 0.046 (4) | 0.135 (7) | 0.072 (4) | −0.050 (4) | 0.009 (3) | −0.034 (4) |
C21 | 0.061 (4) | 0.119 (6) | 0.059 (4) | −0.057 (4) | −0.006 (3) | 0.015 (4) |
C22 | 0.071 (4) | 0.148 (8) | 0.052 (4) | −0.069 (5) | −0.027 (3) | 0.044 (5) |
C23 | 0.097 (5) | 0.032 (3) | 0.075 (4) | −0.004 (3) | −0.028 (4) | 0.017 (3) |
C31 | 0.083 (5) | 0.081 (5) | 0.071 (4) | −0.044 (4) | −0.029 (4) | 0.034 (4) |
C32 | 0.108 (6) | 0.057 (4) | 0.043 (3) | −0.040 (4) | −0.014 (3) | 0.017 (3) |
C33 | 0.083 (4) | 0.056 (4) | 0.053 (3) | −0.030 (3) | 0.001 (3) | 0.019 (3) |
C34 | 0.086 (5) | 0.042 (3) | 0.068 (4) | −0.028 (3) | −0.010 (3) | 0.018 (3) |
C35 | 0.069 (4) | 0.055 (4) | 0.072 (4) | −0.006 (3) | −0.011 (3) | 0.025 (3) |
C36 | 0.041 (3) | 0.028 (2) | 0.035 (2) | −0.0117 (19) | 0.0022 (19) | 0.0032 (18) |
C37 | 0.047 (3) | 0.037 (3) | 0.039 (3) | −0.008 (2) | 0.006 (2) | −0.002 (2) |
C38 | 0.039 (3) | 0.058 (3) | 0.048 (3) | −0.018 (2) | 0.009 (2) | 0.003 (2) |
C39 | 0.046 (3) | 0.044 (3) | 0.049 (3) | −0.023 (2) | −0.001 (2) | 0.001 (2) |
C40 | 0.036 (2) | 0.028 (2) | 0.036 (2) | −0.0107 (19) | 0.0014 (19) | 0.0015 (18) |
C41 | 0.023 (2) | 0.029 (2) | 0.035 (2) | −0.0087 (17) | −0.0050 (17) | −0.0006 (17) |
C42 | 0.030 (2) | 0.027 (2) | 0.039 (2) | −0.0018 (18) | −0.0017 (18) | −0.0031 (18) |
C43 | 0.032 (2) | 0.037 (2) | 0.038 (2) | −0.0072 (19) | −0.0015 (19) | −0.0084 (19) |
C44 | 0.039 (3) | 0.048 (3) | 0.052 (3) | 0.000 (2) | 0.004 (2) | −0.013 (2) |
C45 | 0.046 (3) | 0.067 (4) | 0.043 (3) | −0.018 (3) | 0.013 (2) | −0.022 (3) |
C46 | 0.051 (3) | 0.068 (3) | 0.029 (2) | −0.029 (3) | −0.007 (2) | −0.010 (2) |
C47 | 0.033 (2) | 0.044 (3) | 0.031 (2) | −0.015 (2) | −0.0095 (18) | −0.0068 (19) |
C48 | 0.055 (3) | 0.111 (5) | 0.038 (3) | −0.049 (4) | −0.001 (3) | −0.021 (3) |
C49 | 0.046 (3) | 0.124 (6) | 0.051 (3) | −0.040 (4) | −0.019 (3) | −0.006 (4) |
C50 | 0.044 (3) | 0.118 (6) | 0.047 (3) | −0.047 (4) | 0.005 (2) | −0.021 (3) |
C51 | 0.060 (4) | 0.086 (5) | 0.053 (3) | −0.047 (4) | 0.001 (3) | −0.011 (3) |
C52 | 0.055 (3) | 0.081 (4) | 0.054 (3) | −0.041 (3) | 0.006 (3) | −0.028 (3) |
C53 | 0.107 (6) | 0.024 (3) | 0.077 (4) | 0.002 (3) | 0.021 (4) | −0.009 (3) |
P1 | 0.089 (5) | 0.035 (3) | 0.048 (4) | 0.016 (3) | 0.030 (3) | 0.011 (2) |
S1 | 0.122 (5) | 0.057 (3) | 0.078 (5) | −0.005 (3) | 0.026 (3) | 0.008 (3) |
S1B | 0.122 (5) | 0.057 (3) | 0.078 (5) | −0.005 (3) | 0.026 (3) | 0.008 (3) |
S2 | 0.0739 (17) | 0.0406 (13) | 0.0530 (14) | −0.0293 (12) | 0.0118 (11) | −0.0005 (10) |
O4 | 0.077 (5) | 0.134 (9) | 0.069 (5) | −0.062 (6) | −0.025 (4) | 0.014 (5) |
O5 | 0.159 (11) | 0.118 (8) | 0.082 (6) | −0.055 (8) | 0.066 (7) | −0.052 (6) |
O6 | 0.093 (8) | 0.062 (6) | 0.162 (15) | −0.021 (5) | −0.079 (10) | 0.041 (7) |
C54 | 0.189 (17) | 0.039 (6) | 0.099 (10) | −0.059 (9) | 0.044 (10) | −0.010 (7) |
F4A | 0.239 (13) | 0.198 (11) | 0.284 (14) | −0.170 (11) | 0.147 (11) | −0.125 (10) |
F5A | 0.181 (8) | 0.096 (5) | 0.107 (5) | −0.062 (5) | 0.028 (5) | −0.038 (4) |
F6A | 0.301 (16) | 0.062 (4) | 0.148 (8) | −0.050 (7) | 0.009 (8) | 0.031 (5) |
O5B | 0.181 (8) | 0.096 (5) | 0.107 (5) | −0.062 (5) | 0.028 (5) | −0.038 (4) |
O6B | 0.239 (13) | 0.198 (11) | 0.284 (14) | −0.170 (11) | 0.147 (11) | −0.125 (10) |
F4B | 0.301 (16) | 0.062 (4) | 0.148 (8) | −0.050 (7) | 0.009 (8) | 0.031 (5) |
P3 | 0.084 (3) | 0.150 (5) | 0.165 (5) | −0.049 (3) | −0.013 (3) | −0.093 (4) |
S3 | 0.182 (11) | 0.64 (4) | 0.252 (14) | −0.287 (18) | 0.144 (11) | −0.35 (2) |
Au1—C41 | 2.021 (4) | C31—C32 | 1.394 (10) |
Au1—C11 | 2.030 (4) | C31—C35 | 1.419 (10) |
Co1—C14 | 2.014 (6) | C31—H31 | 0.9500 |
Co1—C15 | 2.021 (5) | C32—C33 | 1.413 (9) |
Co1—C18 | 2.023 (6) | C32—H32 | 0.9500 |
Co1—C20 | 2.024 (6) | C33—C34 | 1.413 (9) |
Co1—C17 | 2.025 (5) | C33—H33 | 0.9500 |
Co1—C21 | 2.025 (7) | C34—C35 | 1.415 (10) |
Co1—C16 | 2.028 (5) | C34—H34 | 0.9500 |
Co1—C22 | 2.030 (7) | C35—H35 | 0.9500 |
Co1—C19 | 2.032 (6) | C36—C40 | 1.413 (6) |
Co1—C13 | 2.033 (5) | C36—C37 | 1.422 (7) |
Co2—C46 | 2.018 (5) | C36—H36 | 0.9500 |
Co2—C49 | 2.018 (5) | C37—C38 | 1.411 (8) |
Co2—C50 | 2.022 (5) | C37—H37 | 0.9500 |
Co2—C45 | 2.022 (5) | C38—C39 | 1.425 (7) |
Co2—C47 | 2.024 (4) | C38—H38 | 0.9500 |
Co2—C48 | 2.025 (5) | C39—C40 | 1.423 (7) |
Co2—C44 | 2.035 (6) | C39—H39 | 0.9500 |
Co2—C51 | 2.037 (6) | C41—C42 | 1.384 (6) |
Co2—C52 | 2.042 (6) | C42—C43 | 1.464 (6) |
Co2—C43 | 2.048 (5) | C43—C47 | 1.423 (7) |
Fe1—C10 | 2.021 (5) | C43—C44 | 1.433 (7) |
Fe1—C1 | 2.025 (7) | C44—C45 | 1.405 (8) |
Fe1—C6 | 2.027 (5) | C44—H44 | 0.9500 |
Fe1—C5 | 2.031 (7) | C45—C46 | 1.401 (8) |
Fe1—C2 | 2.033 (8) | C45—H45 | 0.9500 |
Fe1—C8 | 2.037 (7) | C46—C47 | 1.411 (7) |
Fe1—C7 | 2.041 (6) | C46—H46 | 0.9500 |
Fe1—C3 | 2.043 (8) | C47—H47 | 0.9500 |
Fe1—C9 | 2.050 (7) | C48—C52 | 1.411 (9) |
Fe1—C4 | 2.054 (8) | C48—C49 | 1.415 (9) |
Fe2—C40 | 2.016 (4) | C48—H48 | 0.9500 |
Fe2—C33 | 2.027 (5) | C49—C50 | 1.413 (9) |
Fe2—C32 | 2.036 (6) | C49—H49 | 0.9500 |
Fe2—C34 | 2.038 (5) | C50—C51 | 1.419 (9) |
Fe2—C39 | 2.041 (5) | C50—H50 | 0.9500 |
Fe2—C31 | 2.043 (7) | C51—C52 | 1.425 (8) |
Fe2—C36 | 2.046 (4) | C51—H51 | 0.9500 |
Fe2—C35 | 2.047 (6) | C52—H52 | 0.9500 |
Fe2—C38 | 2.047 (6) | C53—H53A | 0.9800 |
Fe2—C37 | 2.051 (5) | C53—H53B | 0.9800 |
N1—N2 | 1.337 (6) | C53—H53C | 0.9800 |
N1—C11 | 1.371 (6) | P1—F2 | 1.409 (14) |
N1—C10 | 1.412 (7) | P1—F3 | 1.476 (16) |
N2—N3 | 1.307 (7) | P1—F6 | 1.594 (12) |
N3—C12 | 1.354 (6) | P1—F4 | 1.67 (3) |
N3—C23 | 1.476 (7) | P1—F5 | 1.726 (17) |
N4—N5 | 1.330 (5) | P1—F1 | 1.896 (19) |
N4—C41 | 1.372 (6) | S1—O2A | 1.39 (3) |
N4—C40 | 1.426 (6) | S1—O3A | 1.510 (18) |
N5—N6 | 1.315 (6) | S1—O1A | 1.69 (4) |
N6—C42 | 1.360 (6) | S1—C53A | 1.72 (3) |
N6—C53 | 1.476 (6) | O1A—O2A | 1.43 (4) |
C1—C5 | 1.405 (12) | C53A—F3A | 1.14 (3) |
C1—C2 | 1.446 (12) | C53A—F1A | 1.22 (3) |
C1—H1 | 0.9500 | C53A—F2A | 1.48 (3) |
C2—C3 | 1.392 (15) | S1B—O1B | 1.411 (14) |
C2—H2 | 0.9500 | S1B—O2B | 1.43 (2) |
C3—C4 | 1.400 (15) | S1B—O3B | 1.66 (2) |
C3—H3 | 0.9500 | S1B—C53B | 1.80 (2) |
C4—C5 | 1.369 (13) | C53B—F3B | 1.21 (2) |
C4—H4 | 0.9500 | C53B—F1B | 1.30 (3) |
C5—H5 | 0.9500 | C53B—F2B | 1.36 (3) |
C6—C10 | 1.404 (8) | P2—F8 | 1.55 (2) |
C6—C7 | 1.428 (8) | P2—F10 | 1.57 (2) |
C6—H6 | 0.9500 | P2—F12 | 1.61 (3) |
C7—C8 | 1.414 (11) | P2—F9 | 1.61 (2) |
C7—H7 | 0.9500 | P2—F11 | 1.62 (3) |
C8—C9 | 1.395 (10) | P2—F7 | 1.655 (18) |
C8—H8 | 0.9500 | S2—O6 | 1.351 (12) |
C9—C10 | 1.420 (8) | S2—O4 | 1.382 (8) |
C9—H9 | 0.9500 | S2—O5 | 1.427 (8) |
C11—C12 | 1.375 (6) | S2—C54 | 1.777 (10) |
C12—C13 | 1.463 (7) | C54—F4A | 1.290 (14) |
C13—C17 | 1.421 (7) | C54—F6A | 1.309 (14) |
C13—C14 | 1.432 (7) | C54—F5A | 1.319 (12) |
C14—C15 | 1.412 (9) | S2B—O5B | 1.452 (16) |
C14—H14 | 0.9500 | S2B—O6B | 1.585 (17) |
C15—C16 | 1.418 (8) | S2B—O4B | 1.66 (5) |
C15—H15 | 0.9500 | S2B—C54B | 1.69 (2) |
C16—C17 | 1.419 (7) | C54B—F6B | 1.389 (19) |
C16—H16 | 0.9500 | C54B—F5B | 1.399 (18) |
C17—H17 | 0.9500 | C54B—F4B | 1.412 (18) |
C18—C22 | 1.400 (12) | P3—F16 | 1.486 (12) |
C18—C19 | 1.423 (11) | P3—F18 | 1.590 (13) |
C18—H18 | 0.9500 | P3—F15 | 1.61 (3) |
C19—C20 | 1.428 (10) | P3—F17 | 1.615 (11) |
C19—H19 | 0.9500 | P3—F13 | 1.69 (2) |
C20—C21 | 1.412 (11) | P3—F14 | 1.740 (16) |
C20—H20 | 0.9500 | S3—O8 | 1.26 (2) |
C21—C22 | 1.410 (9) | S3—O9 | 1.28 (3) |
C21—H21 | 0.9500 | S3—O7 | 1.46 (2) |
C22—H22 | 0.9500 | S3—C55 | 1.84 (3) |
C23—H23A | 0.9800 | C55—F9A | 0.96 (3) |
C23—H23B | 0.9800 | C55—F7A | 1.50 (4) |
C23—H23C | 0.9800 | C55—F8A | 1.54 (3) |
C41—Au1—C11 | 173.35 (17) | C17—C16—H16 | 126.2 |
C14—Co1—C15 | 41.0 (2) | Co1—C16—H16 | 126.7 |
C14—Co1—C18 | 123.1 (4) | C16—C17—C13 | 108.7 (4) |
C15—Co1—C18 | 159.1 (4) | C16—C17—Co1 | 69.6 (3) |
C14—Co1—C20 | 124.3 (3) | C13—C17—Co1 | 69.8 (3) |
C15—Co1—C20 | 107.4 (3) | C16—C17—H17 | 125.7 |
C18—Co1—C20 | 68.6 (3) | C13—C17—H17 | 125.7 |
C14—Co1—C17 | 69.3 (2) | Co1—C17—H17 | 126.5 |
C15—Co1—C17 | 68.9 (2) | C22—C18—C19 | 109.2 (6) |
C18—Co1—C17 | 123.2 (2) | C22—C18—Co1 | 70.0 (4) |
C20—Co1—C17 | 156.2 (3) | C19—C18—Co1 | 69.8 (4) |
C14—Co1—C21 | 160.4 (3) | C22—C18—H18 | 125.4 |
C15—Co1—C21 | 123.0 (3) | C19—C18—H18 | 125.4 |
C18—Co1—C21 | 68.3 (3) | Co1—C18—H18 | 126.4 |
C20—Co1—C21 | 40.8 (3) | C18—C19—C20 | 106.3 (8) |
C17—Co1—C21 | 120.1 (3) | C18—C19—Co1 | 69.1 (4) |
C14—Co1—C16 | 69.3 (2) | C20—C19—Co1 | 69.1 (4) |
C15—Co1—C16 | 41.0 (2) | C18—C19—H19 | 126.8 |
C18—Co1—C16 | 158.9 (3) | C20—C19—H19 | 126.8 |
C20—Co1—C16 | 120.8 (3) | Co1—C19—H19 | 126.5 |
C17—Co1—C16 | 41.0 (2) | C21—C20—C19 | 108.3 (6) |
C21—Co1—C16 | 105.6 (3) | C21—C20—Co1 | 69.6 (4) |
C14—Co1—C22 | 158.0 (3) | C19—C20—Co1 | 69.7 (4) |
C15—Co1—C22 | 159.1 (3) | C21—C20—H20 | 125.8 |
C18—Co1—C22 | 40.4 (3) | C19—C20—H20 | 125.8 |
C20—Co1—C22 | 68.6 (3) | Co1—C20—H20 | 126.4 |
C17—Co1—C22 | 106.0 (3) | C22—C21—C20 | 108.2 (8) |
C21—Co1—C22 | 40.7 (3) | C22—C21—Co1 | 69.8 (4) |
C16—Co1—C22 | 122.0 (3) | C20—C21—Co1 | 69.6 (4) |
C14—Co1—C19 | 108.0 (4) | C22—C21—H21 | 125.9 |
C15—Co1—C19 | 122.4 (3) | C20—C21—H21 | 125.9 |
C18—Co1—C19 | 41.1 (3) | Co1—C21—H21 | 126.3 |
C20—Co1—C19 | 41.2 (3) | C18—C22—C21 | 107.9 (7) |
C17—Co1—C19 | 160.5 (2) | C18—C22—Co1 | 69.6 (4) |
C21—Co1—C19 | 69.1 (4) | C21—C22—Co1 | 69.5 (4) |
C16—Co1—C19 | 157.6 (3) | C18—C22—H22 | 126.0 |
C22—Co1—C19 | 69.0 (4) | C21—C22—H22 | 126.0 |
C14—Co1—C13 | 41.5 (2) | Co1—C22—H22 | 126.5 |
C15—Co1—C13 | 69.2 (2) | N3—C23—H23A | 109.5 |
C18—Co1—C13 | 107.7 (2) | N3—C23—H23B | 109.5 |
C20—Co1—C13 | 161.7 (3) | H23A—C23—H23B | 109.5 |
C17—Co1—C13 | 41.01 (19) | N3—C23—H23C | 109.5 |
C21—Co1—C13 | 156.2 (2) | H23A—C23—H23C | 109.5 |
C16—Co1—C13 | 69.3 (2) | H23B—C23—H23C | 109.5 |
C22—Co1—C13 | 121.0 (2) | C32—C31—C35 | 108.8 (6) |
C19—Co1—C13 | 124.3 (3) | C32—C31—Fe2 | 69.7 (4) |
C46—Co2—C49 | 155.6 (2) | C35—C31—Fe2 | 69.8 (4) |
C46—Co2—C50 | 119.1 (2) | C32—C31—H31 | 125.6 |
C49—Co2—C50 | 41.0 (3) | C35—C31—H31 | 125.6 |
C46—Co2—C45 | 40.6 (2) | Fe2—C31—H31 | 126.4 |
C49—Co2—C45 | 121.4 (3) | C31—C32—C33 | 107.8 (6) |
C50—Co2—C45 | 105.9 (2) | C31—C32—Fe2 | 70.3 (4) |
C46—Co2—C47 | 40.87 (19) | C33—C32—Fe2 | 69.3 (4) |
C49—Co2—C47 | 162.6 (2) | C31—C32—H32 | 126.1 |
C50—Co2—C47 | 155.1 (2) | C33—C32—H32 | 126.1 |
C45—Co2—C47 | 68.4 (2) | Fe2—C32—H32 | 125.8 |
C46—Co2—C48 | 160.5 (3) | C32—C33—C34 | 108.3 (6) |
C49—Co2—C48 | 41.0 (3) | C32—C33—Fe2 | 70.0 (3) |
C50—Co2—C48 | 68.7 (2) | C34—C33—Fe2 | 70.1 (3) |
C45—Co2—C48 | 158.4 (3) | C32—C33—H33 | 125.8 |
C47—Co2—C48 | 125.2 (2) | C34—C33—H33 | 125.8 |
C46—Co2—C44 | 68.5 (2) | Fe2—C33—H33 | 125.7 |
C49—Co2—C44 | 108.6 (3) | C33—C34—C35 | 107.7 (6) |
C50—Co2—C44 | 123.7 (3) | C33—C34—Fe2 | 69.3 (3) |
C45—Co2—C44 | 40.5 (2) | C35—C34—Fe2 | 70.1 (3) |
C47—Co2—C44 | 68.7 (2) | C33—C34—H34 | 126.2 |
C48—Co2—C44 | 123.9 (3) | C35—C34—H34 | 126.2 |
C46—Co2—C51 | 104.6 (2) | Fe2—C34—H34 | 126.1 |
C49—Co2—C51 | 69.1 (3) | C34—C35—C31 | 107.4 (6) |
C50—Co2—C51 | 40.9 (3) | C34—C35—Fe2 | 69.4 (4) |
C45—Co2—C51 | 121.6 (2) | C31—C35—Fe2 | 69.6 (4) |
C47—Co2—C51 | 119.8 (2) | C34—C35—H35 | 126.3 |
C48—Co2—C51 | 68.8 (3) | C31—C35—H35 | 126.3 |
C44—Co2—C51 | 159.1 (2) | Fe2—C35—H35 | 126.3 |
C46—Co2—C52 | 122.7 (3) | C40—C36—C37 | 106.6 (4) |
C49—Co2—C52 | 68.7 (3) | C40—C36—Fe2 | 68.5 (3) |
C50—Co2—C52 | 68.6 (3) | C37—C36—Fe2 | 69.9 (3) |
C45—Co2—C52 | 158.8 (3) | C40—C36—H36 | 126.7 |
C47—Co2—C52 | 107.4 (2) | C37—C36—H36 | 126.7 |
C48—Co2—C52 | 40.6 (3) | Fe2—C36—H36 | 126.5 |
C44—Co2—C52 | 159.3 (2) | C38—C37—C36 | 108.4 (4) |
C51—Co2—C52 | 40.9 (2) | C38—C37—Fe2 | 69.7 (3) |
C46—Co2—C43 | 68.9 (2) | C36—C37—Fe2 | 69.5 (3) |
C49—Co2—C43 | 125.8 (2) | C38—C37—H37 | 125.8 |
C50—Co2—C43 | 161.8 (3) | C36—C37—H37 | 125.8 |
C45—Co2—C43 | 68.7 (2) | Fe2—C37—H37 | 126.6 |
C47—Co2—C43 | 40.89 (19) | C37—C38—C39 | 109.0 (4) |
C48—Co2—C43 | 109.5 (2) | C37—C38—Fe2 | 70.0 (3) |
C44—Co2—C43 | 41.10 (19) | C39—C38—Fe2 | 69.4 (3) |
C51—Co2—C43 | 156.8 (2) | C37—C38—H38 | 125.5 |
C52—Co2—C43 | 122.7 (2) | C39—C38—H38 | 125.5 |
C10—Fe1—C1 | 122.1 (3) | Fe2—C38—H38 | 126.7 |
C10—Fe1—C6 | 40.6 (2) | C40—C39—C38 | 105.8 (5) |
C1—Fe1—C6 | 110.1 (3) | C40—C39—Fe2 | 68.5 (3) |
C10—Fe1—C5 | 109.9 (3) | C38—C39—Fe2 | 69.8 (3) |
C1—Fe1—C5 | 40.5 (4) | C40—C39—H39 | 127.1 |
C6—Fe1—C5 | 128.9 (3) | C38—C39—H39 | 127.1 |
C10—Fe1—C2 | 157.7 (4) | Fe2—C39—H39 | 126.1 |
C1—Fe1—C2 | 41.7 (4) | C36—C40—C39 | 110.1 (4) |
C6—Fe1—C2 | 122.1 (4) | C36—C40—N4 | 124.8 (4) |
C5—Fe1—C2 | 68.2 (4) | C39—C40—N4 | 124.5 (4) |
C10—Fe1—C8 | 67.6 (3) | C36—C40—Fe2 | 70.8 (3) |
C1—Fe1—C8 | 164.6 (4) | C39—C40—Fe2 | 70.4 (3) |
C6—Fe1—C8 | 68.6 (3) | N4—C40—Fe2 | 132.0 (3) |
C5—Fe1—C8 | 152.1 (4) | N4—C41—C42 | 101.7 (4) |
C2—Fe1—C8 | 124.9 (4) | N4—C41—Au1 | 125.9 (3) |
C10—Fe1—C7 | 68.1 (2) | C42—C41—Au1 | 131.4 (3) |
C1—Fe1—C7 | 128.4 (4) | N6—C42—C41 | 107.6 (4) |
C6—Fe1—C7 | 41.1 (2) | N6—C42—C43 | 123.5 (4) |
C5—Fe1—C7 | 166.7 (4) | C41—C42—C43 | 128.8 (4) |
C2—Fe1—C7 | 108.3 (4) | C47—C43—C44 | 106.6 (4) |
C8—Fe1—C7 | 40.6 (3) | C47—C43—C42 | 125.0 (4) |
C10—Fe1—C3 | 161.6 (5) | C44—C43—C42 | 128.5 (5) |
C1—Fe1—C3 | 68.4 (4) | C47—C43—Co2 | 68.6 (3) |
C6—Fe1—C3 | 155.1 (5) | C44—C43—Co2 | 69.0 (3) |
C5—Fe1—C3 | 67.2 (4) | C42—C43—Co2 | 127.1 (3) |
C2—Fe1—C3 | 39.9 (4) | C45—C44—C43 | 108.1 (5) |
C8—Fe1—C3 | 106.0 (4) | C45—C44—Co2 | 69.2 (3) |
C7—Fe1—C3 | 119.0 (4) | C43—C44—Co2 | 69.9 (3) |
C10—Fe1—C9 | 40.8 (2) | C45—C44—H44 | 126.0 |
C1—Fe1—C9 | 155.2 (4) | C43—C44—H44 | 126.0 |
C6—Fe1—C9 | 68.9 (2) | Co2—C44—H44 | 126.5 |
C5—Fe1—C9 | 119.6 (3) | C46—C45—C44 | 108.7 (4) |
C2—Fe1—C9 | 160.3 (4) | C46—C45—Co2 | 69.5 (3) |
C8—Fe1—C9 | 39.9 (3) | C44—C45—Co2 | 70.2 (3) |
C7—Fe1—C9 | 68.2 (3) | C46—C45—H45 | 125.6 |
C3—Fe1—C9 | 123.4 (4) | C44—C45—H45 | 125.6 |
C10—Fe1—C4 | 126.4 (4) | Co2—C45—H45 | 126.2 |
C1—Fe1—C4 | 67.4 (4) | C45—C46—C47 | 108.0 (5) |
C6—Fe1—C4 | 164.2 (4) | C45—C46—Co2 | 69.9 (3) |
C5—Fe1—C4 | 39.2 (4) | C47—C46—Co2 | 69.8 (3) |
C2—Fe1—C4 | 67.2 (5) | C45—C46—H46 | 126.0 |
C8—Fe1—C4 | 118.2 (4) | C47—C46—H46 | 126.0 |
C7—Fe1—C4 | 152.7 (4) | Co2—C46—H46 | 125.9 |
C3—Fe1—C4 | 40.0 (4) | C46—C47—C43 | 108.6 (4) |
C9—Fe1—C4 | 106.5 (4) | C46—C47—Co2 | 69.3 (3) |
C40—Fe2—C33 | 163.2 (2) | C43—C47—Co2 | 70.5 (3) |
C40—Fe2—C32 | 156.0 (2) | C46—C47—H47 | 125.7 |
C33—Fe2—C32 | 40.7 (3) | C43—C47—H47 | 125.7 |
C40—Fe2—C34 | 128.2 (2) | Co2—C47—H47 | 126.0 |
C33—Fe2—C34 | 40.7 (3) | C52—C48—C49 | 108.4 (5) |
C32—Fe2—C34 | 68.4 (3) | C52—C48—Co2 | 70.4 (3) |
C40—Fe2—C39 | 41.05 (19) | C49—C48—Co2 | 69.3 (3) |
C33—Fe2—C39 | 123.9 (3) | C52—C48—H48 | 125.8 |
C32—Fe2—C39 | 159.8 (3) | C49—C48—H48 | 125.8 |
C34—Fe2—C39 | 108.4 (3) | Co2—C48—H48 | 126.2 |
C40—Fe2—C31 | 123.9 (2) | C50—C49—C48 | 107.7 (6) |
C33—Fe2—C31 | 67.7 (3) | C50—C49—Co2 | 69.7 (3) |
C32—Fe2—C31 | 40.0 (3) | C48—C49—Co2 | 69.8 (3) |
C34—Fe2—C31 | 68.1 (3) | C50—C49—H49 | 126.2 |
C39—Fe2—C31 | 159.2 (3) | C48—C49—H49 | 126.2 |
C40—Fe2—C36 | 40.72 (18) | Co2—C49—H49 | 126.0 |
C33—Fe2—C36 | 152.9 (2) | C49—C50—C51 | 108.6 (5) |
C32—Fe2—C36 | 118.9 (2) | C49—C50—Co2 | 69.4 (3) |
C34—Fe2—C36 | 165.2 (2) | C51—C50—Co2 | 70.1 (3) |
C39—Fe2—C36 | 69.3 (2) | C49—C50—H50 | 125.7 |
C31—Fe2—C36 | 108.5 (2) | C51—C50—H50 | 125.7 |
C40—Fe2—C35 | 111.7 (2) | Co2—C50—H50 | 126.4 |
C33—Fe2—C35 | 68.2 (3) | C50—C51—C52 | 107.2 (6) |
C32—Fe2—C35 | 68.1 (3) | C50—C51—Co2 | 69.0 (4) |
C34—Fe2—C35 | 40.5 (3) | C52—C51—Co2 | 69.8 (3) |
C39—Fe2—C35 | 123.4 (3) | C50—C51—H51 | 126.4 |
C31—Fe2—C35 | 40.6 (3) | C52—C51—H51 | 126.4 |
C36—Fe2—C35 | 127.6 (2) | Co2—C51—H51 | 126.4 |
C40—Fe2—C38 | 67.98 (19) | C48—C52—C51 | 108.1 (6) |
C33—Fe2—C38 | 105.2 (3) | C48—C52—Co2 | 69.0 (4) |
C32—Fe2—C38 | 122.1 (3) | C51—C52—Co2 | 69.3 (3) |
C34—Fe2—C38 | 120.2 (3) | C48—C52—H52 | 125.9 |
C39—Fe2—C38 | 40.8 (2) | C51—C52—H52 | 125.9 |
C31—Fe2—C38 | 159.2 (3) | Co2—C52—H52 | 127.2 |
C36—Fe2—C38 | 68.3 (2) | N6—C53—H53A | 109.5 |
C35—Fe2—C38 | 157.0 (3) | N6—C53—H53B | 109.5 |
C40—Fe2—C37 | 67.96 (18) | H53A—C53—H53B | 109.5 |
C33—Fe2—C37 | 117.5 (2) | N6—C53—H53C | 109.5 |
C32—Fe2—C37 | 104.7 (2) | H53A—C53—H53C | 109.5 |
C34—Fe2—C37 | 153.5 (2) | H53B—C53—H53C | 109.5 |
C39—Fe2—C37 | 68.7 (2) | F2—P1—F3 | 102.4 (10) |
C31—Fe2—C37 | 124.0 (3) | F2—P1—F6 | 103.1 (8) |
C36—Fe2—C37 | 40.61 (19) | F3—P1—F6 | 106.3 (9) |
C35—Fe2—C37 | 162.6 (3) | F2—P1—F4 | 94.0 (11) |
C38—Fe2—C37 | 40.3 (2) | F3—P1—F4 | 158.9 (14) |
N2—N1—C11 | 113.9 (4) | F6—P1—F4 | 82.3 (10) |
N2—N1—C10 | 117.0 (4) | F2—P1—F5 | 96.1 (7) |
C11—N1—C10 | 129.0 (4) | F3—P1—F5 | 80.3 (8) |
N3—N2—N1 | 103.6 (4) | F6—P1—F5 | 157.6 (11) |
N2—N3—C12 | 112.5 (4) | F4—P1—F5 | 85.0 (11) |
N2—N3—C23 | 117.9 (5) | F2—P1—F1 | 163.8 (10) |
C12—N3—C23 | 129.5 (5) | F3—P1—F1 | 88.3 (8) |
N5—N4—C41 | 115.1 (4) | F6—P1—F1 | 85.0 (7) |
N5—N4—C40 | 118.8 (4) | F4—P1—F1 | 73.0 (11) |
C41—N4—C40 | 125.8 (4) | F5—P1—F1 | 73.6 (8) |
N6—N5—N4 | 103.2 (4) | O2A—S1—O3A | 102.1 (13) |
N5—N6—C42 | 112.4 (4) | O2A—S1—O1A | 54.4 (16) |
N5—N6—C53 | 117.8 (5) | O3A—S1—O1A | 84.4 (13) |
C42—N6—C53 | 129.3 (5) | O2A—S1—C53A | 117.5 (14) |
C5—C1—C2 | 106.2 (9) | O3A—S1—C53A | 109.2 (13) |
C5—C1—Fe1 | 69.9 (4) | O1A—S1—C53A | 76.2 (16) |
C2—C1—Fe1 | 69.4 (5) | O2A—O1A—S1 | 52.0 (16) |
C5—C1—H1 | 126.9 | S1—O2A—O1A | 73.6 (19) |
C2—C1—H1 | 126.9 | F3A—C53A—F1A | 116 (2) |
Fe1—C1—H1 | 125.3 | F3A—C53A—F2A | 107 (2) |
C3—C2—C1 | 107.4 (10) | F1A—C53A—F2A | 98 (2) |
C3—C2—Fe1 | 70.4 (5) | F3A—C53A—S1 | 103.9 (19) |
C1—C2—Fe1 | 68.8 (4) | F1A—C53A—S1 | 122 (2) |
C3—C2—H2 | 126.3 | F2A—C53A—S1 | 107.7 (17) |
C1—C2—H2 | 126.3 | O1B—S1B—O2B | 97.3 (10) |
Fe1—C2—H2 | 126.0 | O1B—S1B—O3B | 85.0 (10) |
C2—C3—C4 | 108.2 (10) | O2B—S1B—O3B | 100.1 (12) |
C2—C3—Fe1 | 69.7 (5) | O1B—S1B—C53B | 119.1 (10) |
C4—C3—Fe1 | 70.4 (5) | O2B—S1B—C53B | 125.5 (12) |
C2—C3—H3 | 125.9 | O3B—S1B—C53B | 120.8 (10) |
C4—C3—H3 | 125.9 | F3B—C53B—F1B | 107 (2) |
Fe1—C3—H3 | 125.6 | F3B—C53B—F2B | 98 (2) |
C5—C4—C3 | 108.9 (11) | F1B—C53B—F2B | 103 (2) |
C5—C4—Fe1 | 69.5 (5) | F3B—C53B—S1B | 104.7 (16) |
C3—C4—Fe1 | 69.6 (6) | F1B—C53B—S1B | 122.3 (17) |
C5—C4—H4 | 125.5 | F2B—C53B—S1B | 118.6 (19) |
C3—C4—H4 | 125.5 | F8—P2—F10 | 117.8 (16) |
Fe1—C4—H4 | 127.0 | F8—P2—F12 | 85.8 (18) |
C4—C5—C1 | 109.3 (10) | F10—P2—F12 | 87.5 (18) |
C4—C5—Fe1 | 71.3 (5) | F8—P2—F9 | 70.3 (15) |
C1—C5—Fe1 | 69.5 (5) | F10—P2—F9 | 171.9 (18) |
C4—C5—H5 | 125.4 | F12—P2—F9 | 93.5 (18) |
C1—C5—H5 | 125.4 | F8—P2—F11 | 102 (2) |
Fe1—C5—H5 | 125.4 | F10—P2—F11 | 106 (2) |
C10—C6—C7 | 106.8 (6) | F12—P2—F11 | 158 (2) |
C10—C6—Fe1 | 69.5 (3) | F9—P2—F11 | 71 (2) |
C7—C6—Fe1 | 70.0 (3) | F8—P2—F7 | 153.4 (13) |
C10—C6—H6 | 126.6 | F10—P2—F7 | 88.4 (14) |
C7—C6—H6 | 126.6 | F12—P2—F7 | 91.5 (17) |
Fe1—C6—H6 | 125.5 | F9—P2—F7 | 83.5 (15) |
C8—C7—C6 | 107.4 (6) | F11—P2—F7 | 72.0 (18) |
C8—C7—Fe1 | 69.5 (4) | O6—S2—O4 | 116.2 (9) |
C6—C7—Fe1 | 68.9 (3) | O6—S2—O5 | 110.8 (10) |
C8—C7—H7 | 126.3 | O4—S2—O5 | 118.9 (8) |
C6—C7—H7 | 126.3 | O6—S2—C54 | 100.0 (8) |
Fe1—C7—H7 | 126.8 | O4—S2—C54 | 107.8 (7) |
C9—C8—C7 | 109.5 (6) | O5—S2—C54 | 99.7 (6) |
C9—C8—Fe1 | 70.6 (4) | F4A—C54—F6A | 112.0 (12) |
C7—C8—Fe1 | 69.9 (4) | F4A—C54—F5A | 105.7 (12) |
C9—C8—H8 | 125.3 | F6A—C54—F5A | 112.3 (11) |
C7—C8—H8 | 125.3 | F4A—C54—S2 | 108.2 (8) |
Fe1—C8—H8 | 125.9 | F6A—C54—S2 | 107.8 (9) |
C8—C9—C10 | 106.7 (6) | F5A—C54—S2 | 110.9 (7) |
C8—C9—Fe1 | 69.5 (4) | O5B—S2B—O6B | 86.3 (10) |
C10—C9—Fe1 | 68.5 (3) | O5B—S2B—O4B | 126.8 (16) |
C8—C9—H9 | 126.7 | O6B—S2B—O4B | 130.5 (18) |
C10—C9—H9 | 126.7 | O5B—S2B—C54B | 98.0 (12) |
Fe1—C9—H9 | 126.8 | O6B—S2B—C54B | 92.5 (13) |
C6—C10—N1 | 125.1 (5) | O4B—S2B—C54B | 114.0 (19) |
C6—C10—C9 | 109.6 (5) | F6B—C54B—F5B | 103 (2) |
N1—C10—C9 | 125.2 (5) | F6B—C54B—F4B | 115 (2) |
C6—C10—Fe1 | 69.9 (3) | F5B—C54B—F4B | 134 (2) |
N1—C10—Fe1 | 128.5 (3) | F6B—C54B—S2B | 96.7 (19) |
C9—C10—Fe1 | 70.7 (3) | F5B—C54B—S2B | 109.1 (18) |
N1—C11—C12 | 102.5 (4) | F4B—C54B—S2B | 91.8 (14) |
N1—C11—Au1 | 127.2 (3) | F16—P3—F18 | 81.9 (6) |
C12—C11—Au1 | 129.9 (3) | F16—P3—F15 | 170.7 (11) |
N3—C12—C11 | 107.5 (4) | F18—P3—F15 | 88.8 (11) |
N3—C12—C13 | 122.6 (4) | F16—P3—F17 | 101.7 (7) |
C11—C12—C13 | 129.9 (4) | F18—P3—F17 | 172.1 (7) |
C17—C13—C14 | 107.1 (5) | F15—P3—F17 | 87.3 (10) |
C17—C13—C12 | 125.3 (4) | F16—P3—F13 | 86.7 (8) |
C14—C13—C12 | 127.5 (4) | F18—P3—F13 | 101.5 (9) |
C17—C13—Co1 | 69.2 (3) | F15—P3—F13 | 96.2 (12) |
C14—C13—Co1 | 68.6 (3) | F17—P3—F13 | 85.8 (8) |
C12—C13—Co1 | 126.4 (3) | F16—P3—F14 | 96.7 (8) |
C15—C14—C13 | 108.1 (5) | F18—P3—F14 | 81.6 (7) |
C15—C14—Co1 | 69.8 (3) | F15—P3—F14 | 80.8 (11) |
C13—C14—Co1 | 70.0 (3) | F17—P3—F14 | 91.0 (7) |
C15—C14—H14 | 126.0 | F13—P3—F14 | 175.7 (8) |
C13—C14—H14 | 126.0 | O8—S3—O9 | 118.5 (17) |
Co1—C14—H14 | 125.9 | O8—S3—O7 | 105 (2) |
C14—C15—C16 | 108.6 (5) | O9—S3—O7 | 98.8 (13) |
C14—C15—Co1 | 69.3 (3) | O8—S3—C55 | 115.0 (15) |
C16—C15—Co1 | 69.7 (3) | O9—S3—C55 | 111 (2) |
C14—C15—H15 | 125.7 | O7—S3—C55 | 106.6 (14) |
C16—C15—H15 | 125.7 | F9A—C55—F7A | 122 (3) |
Co1—C15—H15 | 126.9 | F9A—C55—F8A | 132 (3) |
C15—C16—C17 | 107.5 (5) | F7A—C55—F8A | 82.6 (18) |
C15—C16—Co1 | 69.3 (3) | F9A—C55—S3 | 108 (3) |
C17—C16—Co1 | 69.4 (3) | F7A—C55—S3 | 97.8 (19) |
C15—C16—H16 | 126.2 | F8A—C55—S3 | 108 (2) |
C11—N1—N2—N3 | 0.5 (5) | C37—C38—C39—C40 | −0.4 (6) |
C10—N1—N2—N3 | 176.1 (4) | Fe2—C38—C39—C40 | −59.3 (3) |
N1—N2—N3—C12 | 0.3 (6) | C37—C38—C39—Fe2 | 58.9 (4) |
N1—N2—N3—C23 | −176.8 (5) | C37—C36—C40—C39 | −0.2 (5) |
C41—N4—N5—N6 | 0.8 (6) | Fe2—C36—C40—C39 | 59.6 (3) |
C40—N4—N5—N6 | 174.7 (4) | C37—C36—C40—N4 | 171.9 (4) |
N4—N5—N6—C42 | 0.2 (6) | Fe2—C36—C40—N4 | −128.3 (5) |
N4—N5—N6—C53 | −172.1 (6) | C37—C36—C40—Fe2 | −59.8 (3) |
C5—C1—C2—C3 | −0.5 (9) | C38—C39—C40—C36 | 0.4 (6) |
Fe1—C1—C2—C3 | 60.1 (6) | Fe2—C39—C40—C36 | −59.8 (3) |
C5—C1—C2—Fe1 | −60.7 (5) | C38—C39—C40—N4 | −171.7 (4) |
C1—C2—C3—C4 | 1.1 (10) | Fe2—C39—C40—N4 | 128.1 (4) |
Fe1—C2—C3—C4 | 60.2 (6) | C38—C39—C40—Fe2 | 60.2 (4) |
C1—C2—C3—Fe1 | −59.1 (5) | N5—N4—C40—C36 | 143.7 (5) |
C2—C3—C4—C5 | −1.2 (10) | C41—N4—C40—C36 | −43.1 (7) |
Fe1—C3—C4—C5 | 58.5 (6) | N5—N4—C40—C39 | −45.4 (7) |
C2—C3—C4—Fe1 | −59.7 (6) | C41—N4—C40—C39 | 127.8 (5) |
C3—C4—C5—C1 | 0.8 (9) | N5—N4—C40—Fe2 | 48.7 (6) |
Fe1—C4—C5—C1 | 59.4 (5) | C41—N4—C40—Fe2 | −138.1 (4) |
C3—C4—C5—Fe1 | −58.5 (6) | N5—N4—C41—C42 | −1.4 (5) |
C2—C1—C5—C4 | −0.2 (8) | C40—N4—C41—C42 | −174.9 (4) |
Fe1—C1—C5—C4 | −60.5 (5) | N5—N4—C41—Au1 | 167.8 (4) |
C2—C1—C5—Fe1 | 60.3 (5) | C40—N4—C41—Au1 | −5.6 (6) |
C10—C6—C7—C8 | 0.9 (7) | N5—N6—C42—C41 | −1.1 (6) |
Fe1—C6—C7—C8 | −59.1 (5) | C53—N6—C42—C41 | 170.1 (6) |
C10—C6—C7—Fe1 | 60.0 (4) | N5—N6—C42—C43 | −177.2 (5) |
C6—C7—C8—C9 | −0.9 (8) | C53—N6—C42—C43 | −6.0 (9) |
Fe1—C7—C8—C9 | −59.6 (5) | N4—C41—C42—N6 | 1.4 (5) |
C6—C7—C8—Fe1 | 58.7 (4) | Au1—C41—C42—N6 | −166.9 (4) |
C7—C8—C9—C10 | 0.6 (7) | N4—C41—C42—C43 | 177.3 (5) |
Fe1—C8—C9—C10 | −58.7 (4) | Au1—C41—C42—C43 | 9.0 (8) |
C7—C8—C9—Fe1 | 59.2 (5) | N6—C42—C43—C47 | 140.2 (5) |
C7—C6—C10—N1 | 176.1 (5) | C41—C42—C43—C47 | −35.1 (8) |
Fe1—C6—C10—N1 | −123.6 (5) | N6—C42—C43—C44 | −39.9 (8) |
C7—C6—C10—C9 | −0.6 (6) | C41—C42—C43—C44 | 144.8 (5) |
Fe1—C6—C10—C9 | 59.8 (4) | N6—C42—C43—Co2 | −131.4 (5) |
C7—C6—C10—Fe1 | −60.3 (4) | C41—C42—C43—Co2 | 53.3 (7) |
N2—N1—C10—C6 | 150.7 (5) | C47—C43—C44—C45 | −0.4 (6) |
C11—N1—C10—C6 | −34.5 (8) | C42—C43—C44—C45 | 179.7 (5) |
N2—N1—C10—C9 | −33.2 (7) | Co2—C43—C44—C45 | −58.9 (4) |
C11—N1—C10—C9 | 141.6 (5) | C47—C43—C44—Co2 | 58.6 (3) |
N2—N1—C10—Fe1 | 59.3 (6) | C42—C43—C44—Co2 | −121.4 (5) |
C11—N1—C10—Fe1 | −125.8 (5) | C43—C44—C45—C46 | 0.3 (7) |
C8—C9—C10—C6 | 0.0 (6) | Co2—C44—C45—C46 | −59.1 (4) |
Fe1—C9—C10—C6 | −59.3 (4) | C43—C44—C45—Co2 | 59.3 (4) |
C8—C9—C10—N1 | −176.6 (5) | C44—C45—C46—C47 | −0.1 (6) |
Fe1—C9—C10—N1 | 124.1 (5) | Co2—C45—C46—C47 | −59.6 (3) |
C8—C9—C10—Fe1 | 59.3 (4) | C44—C45—C46—Co2 | 59.5 (4) |
N2—N1—C11—C12 | −1.0 (5) | C45—C46—C47—C43 | −0.1 (6) |
C10—N1—C11—C12 | −176.0 (5) | Co2—C46—C47—C43 | −59.8 (3) |
N2—N1—C11—Au1 | 171.9 (3) | C45—C46—C47—Co2 | 59.6 (4) |
C10—N1—C11—Au1 | −3.1 (7) | C44—C43—C47—C46 | 0.3 (5) |
N2—N3—C12—C11 | −0.9 (6) | C42—C43—C47—C46 | −179.8 (4) |
C23—N3—C12—C11 | 175.7 (5) | Co2—C43—C47—C46 | 59.1 (3) |
N2—N3—C12—C13 | −178.1 (4) | C44—C43—C47—Co2 | −58.8 (4) |
C23—N3—C12—C13 | −1.5 (9) | C42—C43—C47—Co2 | 121.1 (5) |
N1—C11—C12—N3 | 1.1 (5) | C52—C48—C49—C50 | −0.1 (7) |
Au1—C11—C12—N3 | −171.5 (3) | Co2—C48—C49—C50 | 59.6 (4) |
N1—C11—C12—C13 | 178.1 (5) | C52—C48—C49—Co2 | −59.7 (4) |
Au1—C11—C12—C13 | 5.4 (8) | C48—C49—C50—C51 | −0.3 (7) |
N3—C12—C13—C17 | 145.3 (5) | Co2—C49—C50—C51 | 59.3 (4) |
C11—C12—C13—C17 | −31.2 (8) | C48—C49—C50—Co2 | −59.6 (4) |
N3—C12—C13—C14 | −36.0 (8) | C49—C50—C51—C52 | 0.7 (7) |
C11—C12—C13—C14 | 147.5 (6) | Co2—C50—C51—C52 | 59.5 (4) |
N3—C12—C13—Co1 | −125.7 (4) | C49—C50—C51—Co2 | −58.9 (4) |
C11—C12—C13—Co1 | 57.8 (7) | C49—C48—C52—C51 | 0.5 (7) |
C17—C13—C14—C15 | −0.9 (7) | Co2—C48—C52—C51 | −58.5 (4) |
C12—C13—C14—C15 | −179.9 (5) | C49—C48—C52—Co2 | 59.0 (4) |
Co1—C13—C14—C15 | −59.6 (5) | C50—C51—C52—C48 | −0.7 (6) |
C17—C13—C14—Co1 | 58.7 (4) | Co2—C51—C52—C48 | 58.3 (4) |
C12—C13—C14—Co1 | −120.2 (5) | C50—C51—C52—Co2 | −59.0 (4) |
C13—C14—C15—C16 | 0.9 (7) | O3A—S1—O1A—O2A | 109.2 (17) |
Co1—C14—C15—C16 | −58.8 (4) | C53A—S1—O1A—O2A | −139.5 (19) |
C13—C14—C15—Co1 | 59.7 (4) | O3A—S1—O2A—O1A | −74.0 (18) |
C14—C15—C16—C17 | −0.5 (7) | C53A—S1—O2A—O1A | 45 (2) |
Co1—C15—C16—C17 | −59.0 (4) | O2A—S1—C53A—F3A | 54 (2) |
C14—C15—C16—Co1 | 58.5 (5) | O3A—S1—C53A—F3A | 169.5 (16) |
C15—C16—C17—C13 | −0.1 (6) | O1A—S1—C53A—F3A | 91 (2) |
Co1—C16—C17—C13 | −59.0 (3) | O2A—S1—C53A—F1A | −172 (2) |
C15—C16—C17—Co1 | 58.9 (4) | O3A—S1—C53A—F1A | −57 (2) |
C14—C13—C17—C16 | 0.6 (6) | O1A—S1—C53A—F1A | −136 (3) |
C12—C13—C17—C16 | 179.6 (5) | O2A—S1—C53A—F2A | −60 (2) |
Co1—C13—C17—C16 | 58.9 (4) | O3A—S1—C53A—F2A | 55.8 (19) |
C14—C13—C17—Co1 | −58.3 (4) | O1A—S1—C53A—F2A | −23.2 (19) |
C12—C13—C17—Co1 | 120.7 (5) | O1B—S1B—C53B—F3B | 79.9 (17) |
C22—C18—C19—C20 | 0.3 (8) | O2B—S1B—C53B—F3B | −45 (2) |
Co1—C18—C19—C20 | 59.4 (5) | O3B—S1B—C53B—F3B | −177.7 (14) |
C22—C18—C19—Co1 | −59.1 (5) | O1B—S1B—C53B—F1B | −158.3 (17) |
C18—C19—C20—C21 | −0.3 (9) | O2B—S1B—C53B—F1B | 77 (2) |
Co1—C19—C20—C21 | 59.1 (5) | O3B—S1B—C53B—F1B | −56 (2) |
C18—C19—C20—Co1 | −59.4 (5) | O1B—S1B—C53B—F2B | −28 (2) |
C19—C20—C21—C22 | 0.2 (8) | O2B—S1B—C53B—F2B | −154 (2) |
Co1—C20—C21—C22 | 59.3 (4) | O3B—S1B—C53B—F2B | 74 (2) |
C19—C20—C21—Co1 | −59.1 (5) | O6—S2—C54—F4A | −62.3 (13) |
C19—C18—C22—C21 | −0.2 (8) | O4—S2—C54—F4A | 175.8 (10) |
Co1—C18—C22—C21 | −59.1 (4) | O5—S2—C54—F4A | 51.0 (13) |
C19—C18—C22—Co1 | 58.9 (5) | O6—S2—C54—F6A | 176.4 (11) |
C20—C21—C22—C18 | 0.0 (8) | O4—S2—C54—F6A | 54.6 (10) |
Co1—C21—C22—C18 | 59.1 (5) | O5—S2—C54—F6A | −70.2 (11) |
C20—C21—C22—Co1 | −59.2 (5) | O6—S2—C54—F5A | 53.2 (13) |
C35—C31—C32—C33 | 0.3 (7) | O4—S2—C54—F5A | −68.7 (11) |
Fe2—C31—C32—C33 | 59.4 (4) | O5—S2—C54—F5A | 166.5 (12) |
C35—C31—C32—Fe2 | −59.1 (4) | O5B—S2B—C54B—F6B | 74.6 (18) |
C31—C32—C33—C34 | −0.3 (7) | O6B—S2B—C54B—F6B | 161.3 (18) |
Fe2—C32—C33—C34 | 59.8 (4) | O4B—S2B—C54B—F6B | −62 (2) |
C31—C32—C33—Fe2 | −60.0 (4) | O5B—S2B—C54B—F5B | −179.4 (18) |
C32—C33—C34—C35 | 0.1 (7) | O6B—S2B—C54B—F5B | −92.7 (19) |
Fe2—C33—C34—C35 | 59.8 (4) | O4B—S2B—C54B—F5B | 44 (3) |
C32—C33—C34—Fe2 | −59.7 (4) | O5B—S2B—C54B—F4B | −41.1 (16) |
C33—C34—C35—C31 | 0.1 (7) | O6B—S2B—C54B—F4B | 45.6 (15) |
Fe2—C34—C35—C31 | 59.4 (4) | O4B—S2B—C54B—F4B | −177.5 (18) |
C33—C34—C35—Fe2 | −59.3 (4) | O8—S3—C55—F9A | 48 (4) |
C32—C31—C35—C34 | −0.3 (7) | O9—S3—C55—F9A | −174 (3) |
Fe2—C31—C35—C34 | −59.3 (4) | O7—S3—C55—F9A | −67 (3) |
C32—C31—C35—Fe2 | 59.0 (4) | O8—S3—C55—F7A | −79 (3) |
C40—C36—C37—C38 | −0.1 (6) | O9—S3—C55—F7A | 59 (2) |
Fe2—C36—C37—C38 | −59.0 (4) | O7—S3—C55—F7A | 165 (2) |
C40—C36—C37—Fe2 | 58.9 (3) | O8—S3—C55—F8A | −164 (2) |
C36—C37—C38—C39 | 0.3 (6) | O9—S3—C55—F8A | −26 (3) |
Fe2—C37—C38—C39 | −58.6 (4) | O7—S3—C55—F8A | 81 (2) |
C36—C37—C38—Fe2 | 58.9 (3) |
Funding information
The presented work was supported by the Austrian Science Fund (FWF), P 30221-NBL and J-4158.
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