Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807019708/lh2302sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807019708/lh2302Isup2.hkl |
CCDC reference: 615809
Key indicators
- Single-crystal X-ray study
- T = 292 K
- Mean (C-C) = 0.004 Å
- R factor = 0.045
- wR factor = 0.112
- Data-to-parameter ratio = 18.0
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.15 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.81 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C20 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.
[Fe2(C5H5)2(C29H26S2)] | F(000) = 1416 |
Mr = 680.50 | Dx = 1.400 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 9856 reflections |
a = 16.2228 (11) Å | θ = 2.3–24.8° |
b = 20.1251 (14) Å | µ = 1.06 mm−1 |
c = 10.2569 (7) Å | T = 292 K |
β = 105.342 (1)° | Block, red |
V = 3229.4 (4) Å3 | 0.30 × 0.24 × 0.20 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 5780 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.031 |
Graphite monochromator | θmax = 27.0°, θmin = 1.7° |
φ and ω scans | h = −20→20 |
26882 measured reflections | k = −25→25 |
7039 independent reflections | l = −13→13 |
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)] = 0.045 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.112 | H-atom parameters constrained |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0552P)2 + 0.6965P] where P = (Fo2 + 2Fc2)/3 |
7039 reflections | (Δ/σ)max = 0.002 |
390 parameters | Δρmax = 0.51 e Å−3 |
0 restraints | Δρmin = −0.24 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 | 1.18402 (2) | 0.663110 (16) | 0.75316 (3) | 0.04410 (11) | |
Fe2 | 0.85733 (3) | 0.538118 (16) | 0.75137 (3) | 0.04778 (12) | |
S1 | 0.85485 (4) | 0.64068 (4) | 0.29976 (8) | 0.06092 (19) | |
S2 | 0.52726 (5) | 0.47218 (4) | 0.29794 (10) | 0.0731 (2) | |
C1 | 1.2362 (2) | 0.63085 (15) | 0.9452 (3) | 0.0735 (9) | |
H1 | 1.2769 | 0.6556 | 1.0163 | 0.088* | |
C2 | 1.1484 (2) | 0.63280 (14) | 0.9201 (3) | 0.0684 (8) | |
H2 | 1.1164 | 0.6595 | 0.9700 | 0.082* | |
C3 | 1.1128 (2) | 0.59157 (13) | 0.8113 (3) | 0.0645 (7) | |
H3 | 1.0516 | 0.5839 | 0.7722 | 0.077* | |
C4 | 1.1794 (2) | 0.56275 (13) | 0.7670 (3) | 0.0715 (9) | |
H4 | 1.1733 | 0.5309 | 0.6927 | 0.086* | |
C5 | 1.2575 (2) | 0.58763 (16) | 0.8520 (3) | 0.0767 (9) | |
H5 | 1.3153 | 0.5762 | 0.8470 | 0.092* | |
C6 | 1.13272 (18) | 0.75430 (12) | 0.7013 (3) | 0.0549 (6) | |
H6 | 1.0933 | 0.7775 | 0.7435 | 0.066* | |
C7 | 1.2226 (2) | 0.75825 (13) | 0.7423 (3) | 0.0626 (7) | |
H7 | 1.2563 | 0.7846 | 0.8180 | 0.075* | |
C8 | 1.25576 (18) | 0.71758 (14) | 0.6568 (3) | 0.0627 (7) | |
H8 | 1.3164 | 0.7107 | 0.6626 | 0.075* | |
C9 | 1.18615 (16) | 0.68793 (13) | 0.5619 (3) | 0.0522 (6) | |
H9 | 1.1903 | 0.6567 | 0.4906 | 0.063* | |
C10 | 1.10899 (16) | 0.71094 (11) | 0.5876 (2) | 0.0466 (5) | |
C11 | 1.02391 (16) | 0.69136 (12) | 0.5079 (3) | 0.0505 (6) | |
H11 | 1.0214 | 0.6562 | 0.4481 | 0.061* | |
C12 | 0.94997 (17) | 0.71804 (13) | 0.5112 (3) | 0.0557 (6) | |
H12 | 0.9518 | 0.7526 | 0.5720 | 0.067* | |
C13 | 0.86658 (17) | 0.69846 (12) | 0.4291 (3) | 0.0544 (6) | |
C14 | 0.78887 (17) | 0.72052 (12) | 0.4357 (3) | 0.0561 (6) | |
H14 | 0.7818 | 0.7526 | 0.4970 | 0.067* | |
C15 | 0.71871 (16) | 0.69000 (12) | 0.3400 (3) | 0.0542 (6) | |
C16 | 0.74438 (17) | 0.64556 (14) | 0.2583 (3) | 0.0571 (7) | |
C17 | 0.6933 (2) | 0.60468 (18) | 0.1444 (3) | 0.0795 (9) | |
H17A | 0.6841 | 0.5614 | 0.1771 | 0.119* | |
H17B | 0.7238 | 0.6005 | 0.0763 | 0.119* | |
H17C | 0.6393 | 0.6258 | 0.1063 | 0.119* | |
C18 | 0.62861 (17) | 0.70832 (13) | 0.3268 (3) | 0.0620 (7) | |
C19 | 0.6028 (2) | 0.78114 (15) | 0.3189 (5) | 0.1008 (14) | |
H19A | 0.6340 | 0.8051 | 0.3988 | 0.121* | |
H19B | 0.6129 | 0.8022 | 0.2395 | 0.121* | |
C20 | 0.5089 (2) | 0.77870 (17) | 0.3104 (6) | 0.131 (2) | |
H20A | 0.4984 | 0.7991 | 0.3901 | 0.158* | |
H20B | 0.4771 | 0.8032 | 0.2316 | 0.158* | |
C21 | 0.4803 (2) | 0.70885 (15) | 0.3005 (5) | 0.1016 (14) | |
H21A | 0.4405 | 0.7001 | 0.2134 | 0.122* | |
H21B | 0.4529 | 0.6982 | 0.3712 | 0.122* | |
C22 | 0.56207 (18) | 0.66874 (13) | 0.3173 (3) | 0.0614 (7) | |
C23 | 0.56257 (16) | 0.59575 (13) | 0.3313 (3) | 0.0556 (6) | |
C24 | 0.51200 (18) | 0.55265 (15) | 0.2419 (3) | 0.0662 (8) | |
C25 | 0.4494 (2) | 0.5668 (2) | 0.1076 (4) | 0.1027 (13) | |
H25A | 0.3945 | 0.5771 | 0.1214 | 0.154* | |
H25B | 0.4444 | 0.5284 | 0.0505 | 0.154* | |
H25C | 0.4692 | 0.6038 | 0.0653 | 0.154* | |
C26 | 0.60271 (17) | 0.49488 (13) | 0.4437 (3) | 0.0577 (7) | |
C27 | 0.61410 (16) | 0.56189 (12) | 0.4453 (3) | 0.0537 (6) | |
H27 | 0.6526 | 0.5838 | 0.5155 | 0.064* | |
C28 | 0.6330 (2) | 0.44476 (13) | 0.5490 (4) | 0.0702 (8) | |
H28 | 0.5915 | 0.4153 | 0.5610 | 0.084* | |
C29 | 0.71134 (19) | 0.43497 (13) | 0.6305 (3) | 0.0624 (7) | |
H29 | 0.7132 | 0.4042 | 0.6989 | 0.075* | |
C30 | 0.79406 (18) | 0.46322 (11) | 0.6326 (3) | 0.0506 (6) | |
C31 | 0.87099 (18) | 0.43925 (12) | 0.7245 (3) | 0.0566 (7) | |
H31 | 0.8743 | 0.4048 | 0.7932 | 0.068* | |
C32 | 0.94123 (18) | 0.47362 (13) | 0.6996 (3) | 0.0565 (7) | |
H32 | 1.0015 | 0.4675 | 0.7480 | 0.068* | |
C33 | 0.90878 (17) | 0.51926 (13) | 0.5932 (3) | 0.0527 (6) | |
H33 | 0.9429 | 0.5504 | 0.5558 | 0.063* | |
C34 | 0.81881 (16) | 0.51343 (12) | 0.5523 (2) | 0.0488 (6) | |
H34 | 0.7801 | 0.5394 | 0.4809 | 0.059* | |
C35 | 0.7722 (2) | 0.57872 (16) | 0.8412 (3) | 0.0757 (9) | |
H35 | 0.7121 | 0.5660 | 0.8257 | 0.091* | |
C36 | 0.8428 (3) | 0.55120 (16) | 0.9403 (3) | 0.0789 (10) | |
H36 | 0.8398 | 0.5159 | 1.0047 | 0.095* | |
C37 | 0.9172 (3) | 0.58354 (17) | 0.9295 (3) | 0.0783 (9) | |
H37 | 0.9755 | 0.5747 | 0.9844 | 0.094* | |
C38 | 0.8932 (3) | 0.63091 (14) | 0.8256 (3) | 0.0757 (9) | |
H38 | 0.9322 | 0.6606 | 0.7950 | 0.091* | |
C39 | 0.8041 (2) | 0.62790 (14) | 0.7715 (3) | 0.0730 (9) | |
H39 | 0.7703 | 0.6554 | 0.6977 | 0.088* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0469 (2) | 0.03994 (18) | 0.0420 (2) | −0.00057 (14) | 0.00582 (15) | −0.00071 (13) |
Fe2 | 0.0689 (3) | 0.03710 (18) | 0.0412 (2) | 0.00647 (15) | 0.02141 (18) | 0.00049 (13) |
S1 | 0.0458 (4) | 0.0793 (5) | 0.0596 (4) | 0.0111 (3) | 0.0175 (3) | 0.0092 (3) |
S2 | 0.0620 (5) | 0.0531 (4) | 0.0983 (6) | −0.0031 (3) | 0.0109 (4) | −0.0117 (4) |
C1 | 0.092 (3) | 0.0645 (17) | 0.0478 (17) | 0.0004 (16) | −0.0099 (16) | 0.0038 (13) |
C2 | 0.103 (3) | 0.0550 (16) | 0.0496 (16) | 0.0057 (16) | 0.0247 (17) | 0.0095 (13) |
C3 | 0.078 (2) | 0.0512 (15) | 0.0620 (18) | −0.0120 (14) | 0.0140 (15) | 0.0107 (13) |
C4 | 0.125 (3) | 0.0383 (13) | 0.0476 (16) | 0.0070 (15) | 0.0166 (17) | 0.0002 (11) |
C5 | 0.074 (2) | 0.0721 (19) | 0.075 (2) | 0.0266 (16) | 0.0046 (17) | 0.0156 (17) |
C6 | 0.0692 (18) | 0.0370 (12) | 0.0598 (16) | 0.0021 (11) | 0.0195 (14) | 0.0043 (11) |
C7 | 0.0720 (19) | 0.0471 (14) | 0.0637 (18) | −0.0175 (13) | 0.0093 (15) | −0.0020 (12) |
C8 | 0.0492 (15) | 0.0732 (18) | 0.0660 (18) | −0.0135 (13) | 0.0159 (14) | 0.0040 (14) |
C9 | 0.0524 (15) | 0.0584 (14) | 0.0481 (14) | −0.0020 (12) | 0.0171 (12) | 0.0033 (11) |
C10 | 0.0495 (14) | 0.0419 (12) | 0.0481 (14) | 0.0012 (10) | 0.0124 (11) | 0.0105 (10) |
C11 | 0.0517 (15) | 0.0482 (13) | 0.0501 (14) | 0.0019 (11) | 0.0108 (12) | 0.0119 (11) |
C12 | 0.0525 (16) | 0.0483 (13) | 0.0650 (17) | 0.0041 (11) | 0.0132 (13) | 0.0117 (12) |
C13 | 0.0487 (15) | 0.0508 (14) | 0.0642 (17) | 0.0041 (11) | 0.0158 (13) | 0.0173 (12) |
C14 | 0.0525 (16) | 0.0449 (13) | 0.0732 (18) | 0.0044 (11) | 0.0206 (14) | 0.0089 (12) |
C15 | 0.0441 (14) | 0.0480 (13) | 0.0729 (18) | 0.0057 (11) | 0.0196 (13) | 0.0159 (12) |
C16 | 0.0442 (15) | 0.0680 (16) | 0.0604 (17) | 0.0091 (12) | 0.0157 (13) | 0.0149 (13) |
C17 | 0.062 (2) | 0.112 (3) | 0.063 (2) | 0.0095 (18) | 0.0143 (16) | −0.0079 (18) |
C18 | 0.0473 (15) | 0.0493 (14) | 0.092 (2) | 0.0094 (11) | 0.0229 (15) | 0.0121 (14) |
C19 | 0.062 (2) | 0.0519 (17) | 0.186 (4) | 0.0107 (15) | 0.029 (2) | 0.013 (2) |
C20 | 0.066 (2) | 0.0549 (19) | 0.283 (7) | 0.0160 (17) | 0.063 (3) | 0.015 (3) |
C21 | 0.0514 (19) | 0.0595 (18) | 0.193 (4) | 0.0157 (15) | 0.031 (2) | 0.012 (2) |
C22 | 0.0469 (15) | 0.0512 (14) | 0.087 (2) | 0.0089 (12) | 0.0192 (15) | 0.0102 (14) |
C23 | 0.0392 (14) | 0.0515 (14) | 0.0775 (19) | 0.0043 (11) | 0.0180 (13) | 0.0046 (13) |
C24 | 0.0463 (16) | 0.0678 (17) | 0.080 (2) | 0.0051 (13) | 0.0083 (15) | −0.0015 (15) |
C25 | 0.088 (3) | 0.097 (3) | 0.102 (3) | 0.012 (2) | −0.011 (2) | 0.003 (2) |
C26 | 0.0463 (14) | 0.0503 (14) | 0.0779 (19) | 0.0025 (11) | 0.0189 (13) | 0.0020 (13) |
C27 | 0.0445 (14) | 0.0479 (13) | 0.0685 (17) | 0.0001 (11) | 0.0145 (13) | 0.0001 (12) |
C28 | 0.067 (2) | 0.0457 (14) | 0.103 (2) | −0.0035 (13) | 0.0322 (18) | 0.0130 (15) |
C29 | 0.0710 (19) | 0.0430 (13) | 0.076 (2) | 0.0058 (13) | 0.0250 (16) | 0.0129 (13) |
C30 | 0.0626 (16) | 0.0386 (12) | 0.0516 (15) | 0.0061 (11) | 0.0172 (13) | −0.0024 (10) |
C31 | 0.0739 (19) | 0.0387 (12) | 0.0553 (16) | 0.0136 (12) | 0.0140 (14) | 0.0015 (11) |
C32 | 0.0584 (16) | 0.0516 (14) | 0.0584 (16) | 0.0130 (12) | 0.0134 (13) | −0.0059 (12) |
C33 | 0.0570 (16) | 0.0598 (15) | 0.0446 (14) | 0.0027 (12) | 0.0195 (12) | −0.0057 (11) |
C34 | 0.0581 (16) | 0.0500 (13) | 0.0402 (13) | 0.0079 (11) | 0.0164 (12) | 0.0002 (10) |
C35 | 0.094 (2) | 0.074 (2) | 0.073 (2) | 0.0154 (18) | 0.0463 (19) | −0.0122 (16) |
C36 | 0.133 (3) | 0.0688 (19) | 0.0482 (17) | 0.017 (2) | 0.048 (2) | 0.0006 (14) |
C37 | 0.102 (3) | 0.077 (2) | 0.0522 (18) | 0.0061 (19) | 0.0142 (18) | −0.0178 (16) |
C38 | 0.115 (3) | 0.0445 (14) | 0.073 (2) | −0.0060 (16) | 0.035 (2) | −0.0138 (14) |
C39 | 0.107 (3) | 0.0484 (15) | 0.069 (2) | 0.0223 (16) | 0.033 (2) | −0.0060 (14) |
Fe1—C7 | 2.027 (3) | C15—C16 | 1.364 (4) |
Fe1—C6 | 2.027 (2) | C15—C18 | 1.479 (4) |
Fe1—C4 | 2.028 (3) | C16—C17 | 1.489 (4) |
Fe1—C5 | 2.029 (3) | C17—H17A | 0.9600 |
Fe1—C3 | 2.032 (3) | C17—H17B | 0.9600 |
Fe1—C9 | 2.033 (2) | C17—H17C | 0.9600 |
Fe1—C1 | 2.034 (3) | C18—C22 | 1.324 (4) |
Fe1—C8 | 2.035 (3) | C18—C19 | 1.520 (4) |
Fe1—C2 | 2.039 (3) | C19—C20 | 1.503 (4) |
Fe1—C10 | 2.049 (2) | C19—H19A | 0.9700 |
Fe2—C35 | 2.024 (3) | C19—H19B | 0.9700 |
Fe2—C31 | 2.029 (2) | C20—C21 | 1.475 (4) |
Fe2—C36 | 2.031 (3) | C20—H20A | 0.9700 |
Fe2—C34 | 2.033 (2) | C20—H20B | 0.9700 |
Fe2—C30 | 2.037 (3) | C21—C22 | 1.523 (4) |
Fe2—C39 | 2.037 (3) | C21—H21A | 0.9700 |
Fe2—C38 | 2.042 (3) | C21—H21B | 0.9700 |
Fe2—C37 | 2.044 (3) | C22—C23 | 1.476 (3) |
Fe2—C33 | 2.047 (2) | C23—C24 | 1.367 (4) |
Fe2—C32 | 2.050 (3) | C23—C27 | 1.419 (4) |
S1—C16 | 1.732 (3) | C24—C25 | 1.507 (4) |
S1—C13 | 1.736 (3) | C25—H25A | 0.9600 |
S2—C24 | 1.714 (3) | C25—H25B | 0.9600 |
S2—C26 | 1.725 (3) | C25—H25C | 0.9600 |
C1—C2 | 1.379 (5) | C26—C27 | 1.361 (3) |
C1—C5 | 1.401 (5) | C26—C28 | 1.464 (4) |
C1—H1 | 0.9800 | C27—H27 | 0.9300 |
C2—C3 | 1.388 (4) | C28—C29 | 1.339 (4) |
C2—H2 | 0.9800 | C28—H28 | 0.9300 |
C3—C4 | 1.403 (4) | C29—C30 | 1.452 (4) |
C3—H3 | 0.9800 | C29—H29 | 0.9300 |
C4—C5 | 1.426 (4) | C30—C34 | 1.427 (3) |
C4—H4 | 0.9800 | C30—C31 | 1.434 (4) |
C5—H5 | 0.9800 | C31—C32 | 1.413 (4) |
C6—C7 | 1.409 (4) | C31—H31 | 0.9800 |
C6—C10 | 1.425 (3) | C32—C33 | 1.417 (4) |
C6—H6 | 0.9800 | C32—H32 | 0.9800 |
C7—C8 | 1.406 (4) | C33—C34 | 1.413 (4) |
C7—H7 | 0.9800 | C33—H33 | 0.9800 |
C8—C9 | 1.413 (4) | C34—H34 | 0.9800 |
C8—H8 | 0.9800 | C35—C39 | 1.398 (4) |
C9—C10 | 1.423 (3) | C35—C36 | 1.427 (5) |
C9—H9 | 0.9800 | C35—H35 | 0.9800 |
C10—C11 | 1.460 (3) | C36—C37 | 1.402 (5) |
C11—C12 | 1.323 (3) | C36—H36 | 0.9800 |
C11—H11 | 0.9300 | C37—C38 | 1.406 (4) |
C12—C13 | 1.446 (4) | C37—H37 | 0.9800 |
C12—H12 | 0.9300 | C38—C39 | 1.406 (5) |
C13—C14 | 1.355 (3) | C38—H38 | 0.9800 |
C14—C15 | 1.430 (4) | C39—H39 | 0.9800 |
C14—H14 | 0.9300 | ||
C7—Fe1—C6 | 40.67 (11) | C10—C9—Fe1 | 70.18 (14) |
C7—Fe1—C4 | 164.32 (14) | C8—C9—H9 | 125.8 |
C6—Fe1—C4 | 154.14 (13) | C10—C9—H9 | 125.8 |
C7—Fe1—C5 | 125.86 (13) | Fe1—C9—H9 | 125.8 |
C6—Fe1—C5 | 162.75 (13) | C9—C10—C6 | 106.9 (2) |
C4—Fe1—C5 | 41.16 (13) | C9—C10—C11 | 123.8 (2) |
C7—Fe1—C3 | 153.31 (13) | C6—C10—C11 | 129.4 (2) |
C6—Fe1—C3 | 119.51 (12) | C9—C10—Fe1 | 69.01 (14) |
C4—Fe1—C3 | 40.45 (13) | C6—C10—Fe1 | 68.73 (14) |
C5—Fe1—C3 | 68.11 (14) | C11—C10—Fe1 | 127.14 (16) |
C7—Fe1—C9 | 68.31 (11) | C12—C11—C10 | 127.3 (3) |
C6—Fe1—C9 | 68.60 (11) | C12—C11—H11 | 116.4 |
C4—Fe1—C9 | 108.82 (11) | C10—C11—H11 | 116.4 |
C5—Fe1—C9 | 120.56 (13) | C11—C12—C13 | 126.1 (3) |
C3—Fe1—C9 | 127.84 (11) | C11—C12—H12 | 116.9 |
C7—Fe1—C1 | 107.42 (12) | C13—C12—H12 | 116.9 |
C6—Fe1—C1 | 125.45 (12) | C14—C13—C12 | 128.4 (3) |
C4—Fe1—C1 | 68.16 (12) | C14—C13—S1 | 110.0 (2) |
C5—Fe1—C1 | 40.35 (13) | C12—C13—S1 | 121.6 (2) |
C3—Fe1—C1 | 67.22 (13) | C13—C14—C15 | 114.0 (3) |
C9—Fe1—C1 | 154.66 (14) | C13—C14—H14 | 123.0 |
C7—Fe1—C8 | 40.51 (12) | C15—C14—H14 | 123.0 |
C6—Fe1—C8 | 68.46 (12) | C16—C15—C14 | 112.7 (2) |
C4—Fe1—C8 | 127.39 (13) | C16—C15—C18 | 124.2 (3) |
C5—Fe1—C8 | 108.07 (14) | C14—C15—C18 | 123.0 (3) |
C3—Fe1—C8 | 165.24 (12) | C15—C16—C17 | 130.4 (3) |
C9—Fe1—C8 | 40.66 (11) | C15—C16—S1 | 110.5 (2) |
C1—Fe1—C8 | 119.81 (14) | C17—C16—S1 | 119.1 (2) |
C7—Fe1—C2 | 119.27 (12) | C16—C17—H17A | 109.5 |
C6—Fe1—C2 | 107.65 (12) | C16—C17—H17B | 109.5 |
C4—Fe1—C2 | 67.62 (12) | H17A—C17—H17B | 109.5 |
C5—Fe1—C2 | 67.41 (14) | C16—C17—H17C | 109.5 |
C3—Fe1—C2 | 39.85 (12) | H17A—C17—H17C | 109.5 |
C9—Fe1—C2 | 164.61 (12) | H17B—C17—H17C | 109.5 |
C1—Fe1—C2 | 39.59 (13) | C22—C18—C15 | 128.6 (2) |
C8—Fe1—C2 | 153.38 (13) | C22—C18—C19 | 111.6 (2) |
C7—Fe1—C10 | 68.58 (11) | C15—C18—C19 | 119.8 (2) |
C6—Fe1—C10 | 40.93 (10) | C20—C19—C18 | 103.4 (3) |
C4—Fe1—C10 | 120.06 (11) | C20—C19—H19A | 111.1 |
C5—Fe1—C10 | 155.18 (12) | C18—C19—H19A | 111.1 |
C3—Fe1—C10 | 108.47 (11) | C20—C19—H19B | 111.1 |
C9—Fe1—C10 | 40.81 (10) | C18—C19—H19B | 111.1 |
C1—Fe1—C10 | 163.04 (13) | H19A—C19—H19B | 109.0 |
C8—Fe1—C10 | 68.61 (11) | C21—C20—C19 | 109.3 (3) |
C2—Fe1—C10 | 126.73 (12) | C21—C20—H20A | 109.8 |
C35—Fe2—C31 | 124.75 (13) | C19—C20—H20A | 109.8 |
C35—Fe2—C36 | 41.22 (13) | C21—C20—H20B | 109.8 |
C31—Fe2—C36 | 107.54 (12) | C19—C20—H20B | 109.8 |
C35—Fe2—C34 | 119.36 (13) | H20A—C20—H20B | 108.3 |
C31—Fe2—C34 | 68.86 (10) | C20—C21—C22 | 104.4 (3) |
C36—Fe2—C34 | 155.24 (14) | C20—C21—H21A | 110.9 |
C35—Fe2—C30 | 105.92 (13) | C22—C21—H21A | 110.9 |
C31—Fe2—C30 | 41.31 (10) | C20—C21—H21B | 110.9 |
C36—Fe2—C30 | 119.98 (13) | C22—C21—H21B | 110.9 |
C34—Fe2—C30 | 41.04 (10) | H21A—C21—H21B | 108.9 |
C35—Fe2—C39 | 40.26 (13) | C18—C22—C23 | 127.5 (2) |
C31—Fe2—C39 | 161.49 (14) | C18—C22—C21 | 111.0 (2) |
C36—Fe2—C39 | 68.20 (13) | C23—C22—C21 | 121.4 (2) |
C34—Fe2—C39 | 107.03 (12) | C24—C23—C27 | 111.5 (2) |
C30—Fe2—C39 | 123.85 (13) | C24—C23—C22 | 125.4 (3) |
C35—Fe2—C38 | 67.84 (14) | C27—C23—C22 | 123.0 (3) |
C31—Fe2—C38 | 156.45 (14) | C23—C24—C25 | 129.3 (3) |
C36—Fe2—C38 | 67.62 (14) | C23—C24—S2 | 111.5 (2) |
C34—Fe2—C38 | 125.41 (12) | C25—C24—S2 | 119.2 (2) |
C30—Fe2—C38 | 161.53 (13) | C24—C25—H25A | 109.5 |
C39—Fe2—C38 | 40.34 (14) | C24—C25—H25B | 109.5 |
C35—Fe2—C37 | 68.47 (15) | H25A—C25—H25B | 109.5 |
C31—Fe2—C37 | 121.12 (13) | C24—C25—H25C | 109.5 |
C36—Fe2—C37 | 40.23 (14) | H25A—C25—H25C | 109.5 |
C34—Fe2—C37 | 162.62 (13) | H25B—C25—H25C | 109.5 |
C30—Fe2—C37 | 155.61 (13) | C27—C26—C28 | 131.0 (3) |
C39—Fe2—C37 | 68.08 (14) | C27—C26—S2 | 109.6 (2) |
C38—Fe2—C37 | 40.25 (13) | C28—C26—S2 | 118.7 (2) |
C35—Fe2—C33 | 154.96 (13) | C26—C27—C23 | 114.7 (3) |
C31—Fe2—C33 | 68.18 (11) | C26—C27—H27 | 122.7 |
C36—Fe2—C33 | 162.80 (14) | C23—C27—H27 | 122.7 |
C34—Fe2—C33 | 40.53 (10) | C29—C28—C26 | 129.8 (3) |
C30—Fe2—C33 | 68.60 (11) | C29—C28—H28 | 115.1 |
C39—Fe2—C33 | 121.19 (12) | C26—C28—H28 | 115.1 |
C38—Fe2—C33 | 109.22 (13) | C28—C29—C30 | 132.3 (3) |
C37—Fe2—C33 | 126.47 (13) | C28—C29—H29 | 113.9 |
C35—Fe2—C32 | 162.43 (13) | C30—C29—H29 | 113.9 |
C31—Fe2—C32 | 40.53 (11) | C34—C30—C31 | 106.8 (2) |
C36—Fe2—C32 | 125.60 (13) | C34—C30—C29 | 132.0 (2) |
C34—Fe2—C32 | 68.51 (10) | C31—C30—C29 | 121.2 (2) |
C30—Fe2—C32 | 68.93 (11) | C34—C30—Fe2 | 69.33 (14) |
C39—Fe2—C32 | 156.43 (13) | C31—C30—Fe2 | 69.05 (14) |
C38—Fe2—C32 | 122.16 (14) | C29—C30—Fe2 | 128.01 (19) |
C37—Fe2—C32 | 108.88 (13) | C32—C31—C30 | 108.6 (2) |
C33—Fe2—C32 | 40.47 (10) | C32—C31—Fe2 | 70.54 (14) |
C16—S1—C13 | 92.67 (13) | C30—C31—Fe2 | 69.64 (13) |
C24—S2—C26 | 92.68 (14) | C32—C31—H31 | 125.7 |
C2—C1—C5 | 108.6 (3) | C30—C31—H31 | 125.7 |
C2—C1—Fe1 | 70.43 (17) | Fe2—C31—H31 | 125.7 |
C5—C1—Fe1 | 69.64 (17) | C31—C32—C33 | 107.7 (2) |
C2—C1—H1 | 125.7 | C31—C32—Fe2 | 68.93 (15) |
C5—C1—H1 | 125.7 | C33—C32—Fe2 | 69.64 (14) |
Fe1—C1—H1 | 125.7 | C31—C32—H32 | 126.2 |
C1—C2—C3 | 108.9 (3) | C33—C32—H32 | 126.2 |
C1—C2—Fe1 | 69.99 (18) | Fe2—C32—H32 | 126.2 |
C3—C2—Fe1 | 69.78 (16) | C34—C33—C32 | 108.6 (2) |
C1—C2—H2 | 125.6 | C34—C33—Fe2 | 69.21 (14) |
C3—C2—H2 | 125.6 | C32—C33—Fe2 | 69.90 (15) |
Fe1—C2—H2 | 125.6 | C34—C33—H33 | 125.7 |
C2—C3—C4 | 108.4 (3) | C32—C33—H33 | 125.7 |
C2—C3—Fe1 | 70.37 (17) | Fe2—C33—H33 | 125.7 |
C4—C3—Fe1 | 69.61 (17) | C33—C34—C30 | 108.3 (2) |
C2—C3—H3 | 125.8 | C33—C34—Fe2 | 70.26 (14) |
C4—C3—H3 | 125.8 | C30—C34—Fe2 | 69.63 (14) |
Fe1—C3—H3 | 125.8 | C33—C34—H34 | 125.9 |
C3—C4—C5 | 107.0 (3) | C30—C34—H34 | 125.9 |
C3—C4—Fe1 | 69.94 (15) | Fe2—C34—H34 | 125.9 |
C5—C4—Fe1 | 69.48 (16) | C39—C35—C36 | 107.6 (3) |
C3—C4—H4 | 126.5 | C39—C35—Fe2 | 70.36 (17) |
C5—C4—H4 | 126.5 | C36—C35—Fe2 | 69.63 (17) |
Fe1—C4—H4 | 126.5 | C39—C35—H35 | 126.2 |
C1—C5—C4 | 107.2 (3) | C36—C35—H35 | 126.2 |
C1—C5—Fe1 | 70.01 (17) | Fe2—C35—H35 | 126.2 |
C4—C5—Fe1 | 69.37 (16) | C37—C36—C35 | 108.0 (3) |
C1—C5—H5 | 126.4 | C37—C36—Fe2 | 70.41 (17) |
C4—C5—H5 | 126.4 | C35—C36—Fe2 | 69.15 (16) |
Fe1—C5—H5 | 126.4 | C37—C36—H36 | 126.0 |
C7—C6—C10 | 108.2 (2) | C35—C36—H36 | 126.0 |
C7—C6—Fe1 | 69.64 (15) | Fe2—C36—H36 | 126.0 |
C10—C6—Fe1 | 70.34 (13) | C36—C37—C38 | 107.6 (3) |
C7—C6—H6 | 125.9 | C36—C37—Fe2 | 69.35 (18) |
C10—C6—H6 | 125.9 | C38—C37—Fe2 | 69.79 (17) |
Fe1—C6—H6 | 125.9 | C36—C37—H37 | 126.2 |
C8—C7—C6 | 108.5 (2) | C38—C37—H37 | 126.2 |
C8—C7—Fe1 | 70.07 (15) | Fe2—C37—H37 | 126.2 |
C6—C7—Fe1 | 69.69 (14) | C37—C38—C39 | 108.6 (3) |
C8—C7—H7 | 125.7 | C37—C38—Fe2 | 69.95 (17) |
C6—C7—H7 | 125.7 | C39—C38—Fe2 | 69.62 (17) |
Fe1—C7—H7 | 125.7 | C37—C38—H38 | 125.7 |
C7—C8—C9 | 107.9 (3) | C39—C38—H38 | 125.7 |
C7—C8—Fe1 | 69.42 (15) | Fe2—C38—H38 | 125.7 |
C9—C8—Fe1 | 69.60 (14) | C35—C39—C38 | 108.1 (3) |
C7—C8—H8 | 126.1 | C35—C39—Fe2 | 69.39 (16) |
C9—C8—H8 | 126.1 | C38—C39—Fe2 | 70.04 (17) |
Fe1—C8—H8 | 126.1 | C35—C39—H39 | 126.0 |
C8—C9—C10 | 108.5 (2) | C38—C39—H39 | 126.0 |
C8—C9—Fe1 | 69.74 (15) | Fe2—C39—H39 | 126.0 |
C7—Fe1—C1—C2 | 115.13 (19) | C19—C18—C22—C23 | −174.8 (3) |
C6—Fe1—C1—C2 | 73.9 (2) | C15—C18—C22—C21 | −178.1 (3) |
C4—Fe1—C1—C2 | −80.9 (2) | C19—C18—C22—C21 | 0.4 (5) |
C5—Fe1—C1—C2 | −119.5 (3) | C20—C21—C22—C18 | −3.6 (5) |
C3—Fe1—C1—C2 | −36.98 (18) | C20—C21—C22—C23 | 172.0 (4) |
C9—Fe1—C1—C2 | −168.9 (2) | C18—C22—C23—C24 | −129.5 (4) |
C8—Fe1—C1—C2 | 157.52 (18) | C21—C22—C23—C24 | 55.7 (5) |
C10—Fe1—C1—C2 | 41.6 (5) | C18—C22—C23—C27 | 53.7 (5) |
C7—Fe1—C1—C5 | −125.4 (2) | C21—C22—C23—C27 | −121.1 (4) |
C6—Fe1—C1—C5 | −166.6 (2) | C27—C23—C24—C25 | −178.7 (3) |
C4—Fe1—C1—C5 | 38.6 (2) | C22—C23—C24—C25 | 4.2 (5) |
C3—Fe1—C1—C5 | 82.5 (2) | C27—C23—C24—S2 | 0.4 (3) |
C9—Fe1—C1—C5 | −49.4 (4) | C22—C23—C24—S2 | −176.7 (2) |
C8—Fe1—C1—C5 | −83.0 (2) | C26—S2—C24—C23 | −0.1 (2) |
C2—Fe1—C1—C5 | 119.5 (3) | C26—S2—C24—C25 | 179.1 (3) |
C10—Fe1—C1—C5 | 161.1 (3) | C24—S2—C26—C27 | −0.2 (2) |
C5—C1—C2—C3 | −0.3 (3) | C24—S2—C26—C28 | 171.1 (2) |
Fe1—C1—C2—C3 | 59.1 (2) | C28—C26—C27—C23 | −169.5 (3) |
C5—C1—C2—Fe1 | −59.4 (2) | S2—C26—C27—C23 | 0.4 (3) |
C7—Fe1—C2—C1 | −82.0 (2) | C24—C23—C27—C26 | −0.5 (3) |
C6—Fe1—C2—C1 | −124.77 (19) | C22—C23—C27—C26 | 176.7 (2) |
C4—Fe1—C2—C1 | 82.3 (2) | C27—C26—C28—C29 | −48.4 (5) |
C5—Fe1—C2—C1 | 37.62 (19) | S2—C26—C28—C29 | 142.5 (3) |
C3—Fe1—C2—C1 | 120.1 (3) | C26—C28—C29—C30 | −9.4 (6) |
C9—Fe1—C2—C1 | 161.9 (4) | C28—C29—C30—C34 | 3.7 (5) |
C8—Fe1—C2—C1 | −47.8 (4) | C28—C29—C30—C31 | −173.8 (3) |
C10—Fe1—C2—C1 | −166.03 (17) | C28—C29—C30—Fe2 | 99.4 (4) |
C7—Fe1—C2—C3 | 157.95 (19) | C35—Fe2—C30—C34 | 116.66 (17) |
C6—Fe1—C2—C3 | 115.18 (19) | C31—Fe2—C30—C34 | −118.4 (2) |
C4—Fe1—C2—C3 | −37.72 (19) | C36—Fe2—C30—C34 | 159.07 (17) |
C5—Fe1—C2—C3 | −82.4 (2) | C39—Fe2—C30—C34 | 76.50 (19) |
C9—Fe1—C2—C3 | 41.8 (5) | C38—Fe2—C30—C34 | 49.2 (4) |
C1—Fe1—C2—C3 | −120.1 (3) | C37—Fe2—C30—C34 | −170.5 (3) |
C8—Fe1—C2—C3 | −167.8 (2) | C33—Fe2—C30—C34 | −37.51 (15) |
C10—Fe1—C2—C3 | 73.9 (2) | C32—Fe2—C30—C34 | −81.07 (16) |
C1—C2—C3—C4 | 0.2 (3) | C35—Fe2—C30—C31 | −124.97 (18) |
Fe1—C2—C3—C4 | 59.46 (19) | C36—Fe2—C30—C31 | −82.6 (2) |
C1—C2—C3—Fe1 | −59.3 (2) | C34—Fe2—C30—C31 | 118.4 (2) |
C7—Fe1—C3—C2 | −46.8 (4) | C39—Fe2—C30—C31 | −165.13 (17) |
C6—Fe1—C3—C2 | −82.3 (2) | C38—Fe2—C30—C31 | 167.6 (4) |
C4—Fe1—C3—C2 | 119.3 (3) | C37—Fe2—C30—C31 | −52.1 (4) |
C5—Fe1—C3—C2 | 80.5 (2) | C33—Fe2—C30—C31 | 80.86 (17) |
C9—Fe1—C3—C2 | −167.04 (18) | C32—Fe2—C30—C31 | 37.30 (16) |
C1—Fe1—C3—C2 | 36.74 (19) | C35—Fe2—C30—C29 | −11.1 (3) |
C8—Fe1—C3—C2 | 158.2 (4) | C31—Fe2—C30—C29 | 113.9 (3) |
C10—Fe1—C3—C2 | −125.71 (19) | C36—Fe2—C30—C29 | 31.3 (3) |
C7—Fe1—C3—C4 | −166.1 (2) | C34—Fe2—C30—C29 | −127.8 (3) |
C6—Fe1—C3—C4 | 158.41 (17) | C39—Fe2—C30—C29 | −51.3 (3) |
C5—Fe1—C3—C4 | −38.79 (18) | C38—Fe2—C30—C29 | −78.5 (5) |
C9—Fe1—C3—C4 | 73.6 (2) | C37—Fe2—C30—C29 | 61.8 (4) |
C1—Fe1—C3—C4 | −82.6 (2) | C33—Fe2—C30—C29 | −165.3 (3) |
C8—Fe1—C3—C4 | 38.9 (5) | C32—Fe2—C30—C29 | 151.2 (3) |
C2—Fe1—C3—C4 | −119.3 (3) | C34—C30—C31—C32 | −0.7 (3) |
C10—Fe1—C3—C4 | 114.98 (18) | C29—C30—C31—C32 | 177.4 (2) |
C2—C3—C4—C5 | 0.0 (3) | Fe2—C30—C31—C32 | −59.98 (18) |
Fe1—C3—C4—C5 | 59.9 (2) | C34—C30—C31—Fe2 | 59.31 (16) |
C2—C3—C4—Fe1 | −59.93 (19) | C29—C30—C31—Fe2 | −122.6 (2) |
C7—Fe1—C4—C3 | 156.5 (4) | C35—Fe2—C31—C32 | −166.94 (18) |
C6—Fe1—C4—C3 | −47.2 (3) | C36—Fe2—C31—C32 | −124.74 (19) |
C5—Fe1—C4—C3 | 118.0 (3) | C34—Fe2—C31—C32 | 81.25 (17) |
C9—Fe1—C4—C3 | −126.82 (17) | C30—Fe2—C31—C32 | 119.5 (2) |
C1—Fe1—C4—C3 | 80.0 (2) | C39—Fe2—C31—C32 | 161.7 (3) |
C8—Fe1—C4—C3 | −168.37 (17) | C38—Fe2—C31—C32 | −50.7 (4) |
C2—Fe1—C4—C3 | 37.18 (18) | C37—Fe2—C31—C32 | −82.9 (2) |
C10—Fe1—C4—C3 | −83.42 (19) | C33—Fe2—C31—C32 | 37.55 (16) |
C7—Fe1—C4—C5 | 38.6 (5) | C35—Fe2—C31—C30 | 73.5 (2) |
C6—Fe1—C4—C5 | −165.2 (2) | C36—Fe2—C31—C30 | 115.73 (19) |
C3—Fe1—C4—C5 | −118.0 (3) | C34—Fe2—C31—C30 | −38.28 (15) |
C9—Fe1—C4—C5 | 115.2 (2) | C39—Fe2—C31—C30 | 42.2 (4) |
C1—Fe1—C4—C5 | −37.9 (2) | C38—Fe2—C31—C30 | −170.2 (3) |
C8—Fe1—C4—C5 | 73.7 (2) | C37—Fe2—C31—C30 | 157.62 (18) |
C2—Fe1—C4—C5 | −80.8 (2) | C33—Fe2—C31—C30 | −81.97 (17) |
C10—Fe1—C4—C5 | 158.63 (19) | C32—Fe2—C31—C30 | −119.5 (2) |
C2—C1—C5—C4 | 0.2 (4) | C30—C31—C32—C33 | 0.4 (3) |
Fe1—C1—C5—C4 | −59.6 (2) | Fe2—C31—C32—C33 | −59.07 (17) |
C2—C1—C5—Fe1 | 59.9 (2) | C30—C31—C32—Fe2 | 59.43 (17) |
C3—C4—C5—C1 | −0.1 (3) | C35—Fe2—C32—C31 | 38.0 (5) |
Fe1—C4—C5—C1 | 60.1 (2) | C36—Fe2—C32—C31 | 74.5 (2) |
C3—C4—C5—Fe1 | −60.18 (19) | C34—Fe2—C32—C31 | −82.19 (17) |
C7—Fe1—C5—C1 | 73.7 (3) | C30—Fe2—C32—C31 | −37.99 (16) |
C6—Fe1—C5—C1 | 39.6 (5) | C39—Fe2—C32—C31 | −165.6 (3) |
C4—Fe1—C5—C1 | −118.3 (3) | C38—Fe2—C32—C31 | 158.60 (17) |
C3—Fe1—C5—C1 | −80.1 (2) | C37—Fe2—C32—C31 | 116.14 (18) |
C9—Fe1—C5—C1 | 157.8 (2) | C33—Fe2—C32—C31 | −119.3 (2) |
C8—Fe1—C5—C1 | 115.1 (2) | C35—Fe2—C32—C33 | 157.3 (4) |
C2—Fe1—C5—C1 | −36.9 (2) | C31—Fe2—C32—C33 | 119.3 (2) |
C10—Fe1—C5—C1 | −167.0 (3) | C36—Fe2—C32—C33 | −166.17 (18) |
C7—Fe1—C5—C4 | −168.00 (19) | C34—Fe2—C32—C33 | 37.14 (15) |
C6—Fe1—C5—C4 | 157.9 (4) | C30—Fe2—C32—C33 | 81.33 (17) |
C3—Fe1—C5—C4 | 38.14 (18) | C39—Fe2—C32—C33 | −46.2 (4) |
C9—Fe1—C5—C4 | −83.9 (2) | C38—Fe2—C32—C33 | −82.1 (2) |
C1—Fe1—C5—C4 | 118.3 (3) | C37—Fe2—C32—C33 | −124.54 (18) |
C8—Fe1—C5—C4 | −126.68 (19) | C31—C32—C33—C34 | 0.1 (3) |
C2—Fe1—C5—C4 | 81.3 (2) | Fe2—C32—C33—C34 | −58.52 (17) |
C10—Fe1—C5—C4 | −48.7 (4) | C31—C32—C33—Fe2 | 58.63 (18) |
C4—Fe1—C6—C7 | −170.4 (2) | C35—Fe2—C33—C34 | −43.8 (3) |
C5—Fe1—C6—C7 | 44.2 (5) | C31—Fe2—C33—C34 | 82.56 (16) |
C3—Fe1—C6—C7 | 156.43 (17) | C36—Fe2—C33—C34 | 161.3 (4) |
C9—Fe1—C6—C7 | −81.20 (18) | C30—Fe2—C33—C34 | 37.98 (14) |
C1—Fe1—C6—C7 | 74.7 (2) | C39—Fe2—C33—C34 | −79.6 (2) |
C8—Fe1—C6—C7 | −37.37 (17) | C38—Fe2—C33—C34 | −122.45 (17) |
C2—Fe1—C6—C7 | 114.65 (19) | C37—Fe2—C33—C34 | −164.09 (17) |
C10—Fe1—C6—C7 | −119.1 (2) | C32—Fe2—C33—C34 | 120.2 (2) |
C7—Fe1—C6—C10 | 119.1 (2) | C35—Fe2—C33—C32 | −164.0 (3) |
C4—Fe1—C6—C10 | −51.3 (3) | C31—Fe2—C33—C32 | −37.61 (16) |
C5—Fe1—C6—C10 | 163.3 (4) | C36—Fe2—C33—C32 | 41.1 (5) |
C3—Fe1—C6—C10 | −84.43 (18) | C34—Fe2—C33—C32 | −120.2 (2) |
C9—Fe1—C6—C10 | 37.93 (15) | C30—Fe2—C33—C32 | −82.20 (17) |
C1—Fe1—C6—C10 | −166.21 (17) | C39—Fe2—C33—C32 | 160.27 (19) |
C8—Fe1—C6—C10 | 81.77 (16) | C38—Fe2—C33—C32 | 117.37 (19) |
C2—Fe1—C6—C10 | −126.22 (17) | C37—Fe2—C33—C32 | 75.7 (2) |
C10—C6—C7—C8 | −0.5 (3) | C32—C33—C34—C30 | −0.5 (3) |
Fe1—C6—C7—C8 | 59.50 (19) | Fe2—C33—C34—C30 | −59.47 (17) |
C10—C6—C7—Fe1 | −60.00 (17) | C32—C33—C34—Fe2 | 58.95 (17) |
C6—Fe1—C7—C8 | −119.7 (2) | C31—C30—C34—C33 | 0.7 (3) |
C4—Fe1—C7—C8 | 44.7 (5) | C29—C30—C34—C33 | −177.0 (3) |
C5—Fe1—C7—C8 | 75.1 (2) | Fe2—C30—C34—C33 | 59.87 (17) |
C3—Fe1—C7—C8 | −170.4 (2) | C31—C30—C34—Fe2 | −59.14 (17) |
C9—Fe1—C7—C8 | −37.69 (17) | C29—C30—C34—Fe2 | 123.1 (3) |
C1—Fe1—C7—C8 | 115.8 (2) | C35—Fe2—C34—C33 | 160.35 (17) |
C2—Fe1—C7—C8 | 157.18 (18) | C31—Fe2—C34—C33 | −80.73 (16) |
C10—Fe1—C7—C8 | −81.72 (18) | C36—Fe2—C34—C33 | −166.9 (3) |
C4—Fe1—C7—C6 | 164.4 (4) | C30—Fe2—C34—C33 | −119.2 (2) |
C5—Fe1—C7—C6 | −165.22 (18) | C39—Fe2—C34—C33 | 118.37 (18) |
C3—Fe1—C7—C6 | −50.8 (3) | C38—Fe2—C34—C33 | 77.9 (2) |
C9—Fe1—C7—C6 | 81.97 (18) | C37—Fe2—C34—C33 | 47.5 (5) |
C1—Fe1—C7—C6 | −124.57 (19) | C32—Fe2—C34—C33 | −37.08 (15) |
C8—Fe1—C7—C6 | 119.7 (2) | C35—Fe2—C34—C30 | −80.40 (18) |
C2—Fe1—C7—C6 | −83.2 (2) | C31—Fe2—C34—C30 | 38.52 (16) |
C10—Fe1—C7—C6 | 37.93 (16) | C36—Fe2—C34—C30 | −47.6 (3) |
C6—C7—C8—C9 | −0.1 (3) | C39—Fe2—C34—C30 | −122.38 (17) |
Fe1—C7—C8—C9 | 59.18 (19) | C38—Fe2—C34—C30 | −162.88 (18) |
C6—C7—C8—Fe1 | −59.27 (18) | C37—Fe2—C34—C30 | 166.8 (4) |
C6—Fe1—C8—C7 | 37.51 (17) | C33—Fe2—C34—C30 | 119.2 (2) |
C4—Fe1—C8—C7 | −166.15 (18) | C32—Fe2—C34—C30 | 82.17 (16) |
C5—Fe1—C8—C7 | −124.52 (19) | C31—Fe2—C35—C39 | −165.2 (2) |
C3—Fe1—C8—C7 | 163.0 (4) | C36—Fe2—C35—C39 | 118.4 (3) |
C9—Fe1—C8—C7 | 119.3 (3) | C34—Fe2—C35—C39 | −81.7 (2) |
C1—Fe1—C8—C7 | −82.0 (2) | C30—Fe2—C35—C39 | −124.0 (2) |
C2—Fe1—C8—C7 | −49.0 (3) | C38—Fe2—C35—C39 | 37.6 (2) |
C10—Fe1—C8—C7 | 81.65 (18) | C37—Fe2—C35—C39 | 81.1 (2) |
C7—Fe1—C8—C9 | −119.3 (3) | C33—Fe2—C35—C39 | −50.6 (4) |
C6—Fe1—C8—C9 | −81.81 (18) | C32—Fe2—C35—C39 | 165.7 (4) |
C4—Fe1—C8—C9 | 74.5 (2) | C31—Fe2—C35—C36 | 76.4 (2) |
C5—Fe1—C8—C9 | 116.16 (18) | C34—Fe2—C35—C36 | 159.89 (19) |
C3—Fe1—C8—C9 | 43.7 (5) | C30—Fe2—C35—C36 | 117.6 (2) |
C1—Fe1—C8—C9 | 158.69 (17) | C39—Fe2—C35—C36 | −118.4 (3) |
C2—Fe1—C8—C9 | −168.4 (2) | C38—Fe2—C35—C36 | −80.8 (2) |
C10—Fe1—C8—C9 | −37.67 (16) | C37—Fe2—C35—C36 | −37.3 (2) |
C7—C8—C9—C10 | 0.6 (3) | C33—Fe2—C35—C36 | −169.0 (3) |
Fe1—C8—C9—C10 | 59.71 (17) | C32—Fe2—C35—C36 | 47.3 (5) |
C7—C8—C9—Fe1 | −59.06 (19) | C39—C35—C36—C37 | −0.4 (3) |
C7—Fe1—C9—C8 | 37.55 (17) | Fe2—C35—C36—C37 | 59.9 (2) |
C6—Fe1—C9—C8 | 81.43 (18) | C39—C35—C36—Fe2 | −60.4 (2) |
C4—Fe1—C9—C8 | −126.01 (19) | C35—Fe2—C36—C37 | −119.1 (3) |
C5—Fe1—C9—C8 | −82.3 (2) | C31—Fe2—C36—C37 | 117.7 (2) |
C3—Fe1—C9—C8 | −167.13 (18) | C34—Fe2—C36—C37 | −164.8 (2) |
C1—Fe1—C9—C8 | −47.5 (3) | C30—Fe2—C36—C37 | 161.10 (19) |
C2—Fe1—C9—C8 | 160.1 (4) | C39—Fe2—C36—C37 | −81.4 (2) |
C10—Fe1—C9—C8 | 119.5 (2) | C38—Fe2—C36—C37 | −37.7 (2) |
C7—Fe1—C9—C10 | −81.91 (17) | C33—Fe2—C36—C37 | 45.0 (5) |
C6—Fe1—C9—C10 | −38.03 (15) | C32—Fe2—C36—C37 | 76.7 (2) |
C4—Fe1—C9—C10 | 114.53 (17) | C31—Fe2—C36—C35 | −123.1 (2) |
C5—Fe1—C9—C10 | 158.27 (17) | C34—Fe2—C36—C35 | −45.7 (4) |
C3—Fe1—C9—C10 | 73.4 (2) | C30—Fe2—C36—C35 | −79.8 (2) |
C1—Fe1—C9—C10 | −166.9 (2) | C39—Fe2—C36—C35 | 37.7 (2) |
C8—Fe1—C9—C10 | −119.5 (2) | C38—Fe2—C36—C35 | 81.4 (2) |
C2—Fe1—C9—C10 | 40.6 (5) | C37—Fe2—C36—C35 | 119.1 (3) |
C8—C9—C10—C6 | −0.9 (3) | C33—Fe2—C36—C35 | 164.2 (4) |
Fe1—C9—C10—C6 | 58.50 (16) | C32—Fe2—C36—C35 | −164.17 (19) |
C8—C9—C10—C11 | 179.1 (2) | C35—C36—C37—C38 | 0.4 (3) |
Fe1—C9—C10—C11 | −121.4 (2) | Fe2—C36—C37—C38 | 59.5 (2) |
C8—C9—C10—Fe1 | −59.44 (18) | C35—C36—C37—Fe2 | −59.1 (2) |
C7—C6—C10—C9 | 0.9 (3) | C35—Fe2—C37—C36 | 38.2 (2) |
Fe1—C6—C10—C9 | −58.68 (16) | C31—Fe2—C37—C36 | −80.3 (2) |
C7—C6—C10—C11 | −179.2 (2) | C34—Fe2—C37—C36 | 158.5 (3) |
Fe1—C6—C10—C11 | 121.2 (2) | C30—Fe2—C37—C36 | −42.8 (4) |
C7—C6—C10—Fe1 | 59.56 (17) | C39—Fe2—C37—C36 | 81.7 (2) |
C7—Fe1—C10—C9 | 81.19 (17) | C38—Fe2—C37—C36 | 118.9 (3) |
C6—Fe1—C10—C9 | 118.9 (2) | C33—Fe2—C37—C36 | −164.92 (18) |
C4—Fe1—C10—C9 | −84.26 (19) | C32—Fe2—C37—C36 | −123.3 (2) |
C5—Fe1—C10—C9 | −49.4 (3) | C35—Fe2—C37—C38 | −80.7 (2) |
C3—Fe1—C10—C9 | −127.06 (16) | C31—Fe2—C37—C38 | 160.8 (2) |
C1—Fe1—C10—C9 | 160.6 (4) | C36—Fe2—C37—C38 | −118.9 (3) |
C8—Fe1—C10—C9 | 37.53 (16) | C34—Fe2—C37—C38 | 39.6 (5) |
C2—Fe1—C10—C9 | −167.55 (16) | C30—Fe2—C37—C38 | −161.7 (3) |
C7—Fe1—C10—C6 | −37.70 (17) | C39—Fe2—C37—C38 | −37.2 (2) |
C4—Fe1—C10—C6 | 156.85 (17) | C33—Fe2—C37—C38 | 76.1 (2) |
C5—Fe1—C10—C6 | −168.3 (3) | C32—Fe2—C37—C38 | 117.8 (2) |
C3—Fe1—C10—C6 | 114.05 (17) | C36—C37—C38—C39 | −0.2 (3) |
C9—Fe1—C10—C6 | −118.9 (2) | Fe2—C37—C38—C39 | 59.1 (2) |
C1—Fe1—C10—C6 | 41.7 (4) | C36—C37—C38—Fe2 | −59.2 (2) |
C8—Fe1—C10—C6 | −81.35 (17) | C35—Fe2—C38—C37 | 82.4 (2) |
C2—Fe1—C10—C6 | 73.57 (19) | C31—Fe2—C38—C37 | −44.9 (4) |
C7—Fe1—C10—C11 | −161.7 (3) | C36—Fe2—C38—C37 | 37.7 (2) |
C6—Fe1—C10—C11 | −124.0 (3) | C34—Fe2—C38—C37 | −166.5 (2) |
C4—Fe1—C10—C11 | 32.9 (3) | C30—Fe2—C38—C37 | 155.9 (4) |
C5—Fe1—C10—C11 | 67.7 (4) | C39—Fe2—C38—C37 | 119.9 (3) |
C3—Fe1—C10—C11 | −9.9 (3) | C33—Fe2—C38—C37 | −124.2 (2) |
C9—Fe1—C10—C11 | 117.1 (3) | C32—Fe2—C38—C37 | −81.3 (2) |
C1—Fe1—C10—C11 | −82.2 (5) | C35—Fe2—C38—C39 | −37.49 (19) |
C8—Fe1—C10—C11 | 154.7 (3) | C31—Fe2—C38—C39 | −164.8 (3) |
C2—Fe1—C10—C11 | −50.4 (3) | C36—Fe2—C38—C39 | −82.2 (2) |
C9—C10—C11—C12 | −168.4 (2) | C34—Fe2—C38—C39 | 73.6 (2) |
C6—C10—C11—C12 | 11.6 (4) | C30—Fe2—C38—C39 | 36.0 (5) |
Fe1—C10—C11—C12 | 103.5 (3) | C37—Fe2—C38—C39 | −119.9 (3) |
C10—C11—C12—C13 | 178.7 (2) | C33—Fe2—C38—C39 | 115.9 (2) |
C11—C12—C13—C14 | 174.4 (3) | C32—Fe2—C38—C39 | 158.80 (18) |
C11—C12—C13—S1 | −6.8 (4) | C36—C35—C39—C38 | 0.3 (3) |
C16—S1—C13—C14 | −1.3 (2) | Fe2—C35—C39—C38 | −59.6 (2) |
C16—S1—C13—C12 | 179.7 (2) | C36—C35—C39—Fe2 | 59.9 (2) |
C12—C13—C14—C15 | −179.3 (2) | C37—C38—C39—C35 | −0.1 (3) |
S1—C13—C14—C15 | 1.8 (3) | Fe2—C38—C39—C35 | 59.2 (2) |
C13—C14—C15—C16 | −1.5 (3) | C37—C38—C39—Fe2 | −59.3 (2) |
C13—C14—C15—C18 | −177.9 (2) | C31—Fe2—C39—C35 | 41.4 (5) |
C14—C15—C16—C17 | −178.2 (3) | C36—Fe2—C39—C35 | −38.6 (2) |
C18—C15—C16—C17 | −1.9 (5) | C34—Fe2—C39—C35 | 115.6 (2) |
C14—C15—C16—S1 | 0.5 (3) | C30—Fe2—C39—C35 | 73.7 (2) |
C18—C15—C16—S1 | 176.8 (2) | C38—Fe2—C39—C35 | −119.3 (3) |
C13—S1—C16—C15 | 0.4 (2) | C37—Fe2—C39—C35 | −82.1 (2) |
C13—S1—C16—C17 | 179.3 (2) | C33—Fe2—C39—C35 | 157.5 (2) |
C16—C15—C18—C22 | 50.1 (5) | C32—Fe2—C39—C35 | −169.3 (3) |
C14—C15—C18—C22 | −133.9 (3) | C35—Fe2—C39—C38 | 119.3 (3) |
C16—C15—C18—C19 | −128.3 (3) | C31—Fe2—C39—C38 | 160.7 (3) |
C14—C15—C18—C19 | 47.7 (4) | C36—Fe2—C39—C38 | 80.7 (2) |
C22—C18—C19—C20 | 2.9 (5) | C34—Fe2—C39—C38 | −125.14 (19) |
C15—C18—C19—C20 | −178.4 (4) | C30—Fe2—C39—C38 | −167.04 (18) |
C18—C19—C20—C21 | −5.2 (6) | C37—Fe2—C39—C38 | 37.2 (2) |
C19—C20—C21—C22 | 5.4 (6) | C33—Fe2—C39—C38 | −83.2 (2) |
C15—C18—C22—C23 | 6.7 (6) | C32—Fe2—C39—C38 | −50.0 (4) |
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