Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806028479/kp2039sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806028479/kp2039Isup2.hkl |
CCDC reference: 618258
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.007 Å
- R factor = 0.044
- wR factor = 0.171
- Data-to-parameter ratio = 14.7
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C34 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 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 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 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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: CAD-4 Software (Enraf–Nonius, 1989); cell refinement: CAD-4 Software; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: OSCAIL-X (McArdle, 2005) and SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: OSCAIL-X and SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.
[Fe2(C5H5)2(C26H20N4O2)] | Z = 2 |
Mr = 662.34 | F(000) = 684 |
Triclinic, P1 | Dx = 1.467 Mg m−3 |
a = 10.559 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 11.727 (2) Å | Cell parameters from 25 reflections |
c = 13.401 (3) Å | θ = 9–12° |
α = 87.87 (3)° | µ = 1.01 mm−1 |
β = 67.41 (3)° | T = 295 K |
γ = 78.40 (3)° | Block, orange-red |
V = 1499.3 (6) Å3 | 0.20 × 0.15 × 0.11 mm |
Enraf–Nonius CAD-4 diffractometer | 4635 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.065 |
Graphite monochromator | θmax = 26.0°, θmin = 1.7° |
ω/2θ scans | h = 0→13 |
Absorption correction: empirical (using intensity measurements) via ψ scan (North et al., 1968) | k = −14→14 |
Tmin = 0.824, Tmax = 0.897 | l = −15→16 |
6216 measured reflections | 3 standard reflections every 200 reflections |
5876 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)] = 0.044 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.171 | H-atom parameters constrained |
S = 1.12 | w = 1/[σ2(Fo2) + (0.0786P)2 + 2.3942P] where P = (Fo2 + 2Fc2)/3 |
5876 reflections | (Δ/σ)max = 0.001 |
399 parameters | Δρmax = 0.35 e Å−3 |
0 restraints | Δρmin = −0.70 e Å−3 |
Experimental. Spectroscopic analysis: IR (KBr, ν, cm-1): 3111 (m, CH), 1691 (versus, O═ C), 1587 (m, C═N), 1537 (m, C═C), 1348 (versus, C—N); UV [nm, λmax (ε × 104), in DMF]: 283.00 (2.28) (B-band), 366.00 (0.27) (K-band); 1H NMR (600 MHz, CDCl3, δ, p.p.m.): 8.705, 8.269–8.281, 7.578–7.601 (1H, s, 2H, d, 1H, t, C6H4), 6.271 (2H, s, 2CH), 4.756, 4.384 (4H, 4H, 2 s, 2C5H4), 4.159 (10H, s, 2C5H5), 2.697 (6H, s, 2CH3). |
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 isotropic treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Fe1 | 0.16836 (6) | 0.42378 (5) | 1.12342 (5) | 0.04176 (19) | |
Fe2 | 0.76542 (6) | 0.03434 (5) | 0.20223 (5) | 0.04095 (18) | |
O1 | 0.6636 (4) | 0.2474 (4) | 0.5739 (3) | 0.0795 (12) | |
O2 | 0.0729 (3) | 0.3618 (3) | 0.5069 (3) | 0.0690 (10) | |
N1 | 0.3819 (4) | 0.3152 (3) | 0.8198 (3) | 0.0459 (8) | |
N2 | 0.5208 (4) | 0.2871 (3) | 0.7502 (3) | 0.0482 (9) | |
N3 | 0.2779 (4) | 0.2453 (3) | 0.4015 (3) | 0.0453 (8) | |
N4 | 0.4124 (3) | 0.2512 (3) | 0.3312 (3) | 0.0423 (8) | |
C1 | 0.2949 (6) | 0.4860 (5) | 1.1804 (5) | 0.0696 (15) | |
H1 | 0.3695 | 0.4419 | 1.1944 | 0.084* | |
C2 | 0.1562 (7) | 0.5152 (5) | 1.2533 (4) | 0.0687 (14) | |
H2 | 0.1225 | 0.4934 | 1.3247 | 0.082* | |
C3 | 0.0759 (6) | 0.5821 (4) | 1.2022 (4) | 0.0636 (13) | |
H3 | −0.0199 | 0.6124 | 1.2333 | 0.076* | |
C4 | 0.1657 (5) | 0.5956 (4) | 1.0950 (4) | 0.0557 (11) | |
H4 | 0.1394 | 0.6367 | 1.0431 | 0.067* | |
C5 | 0.3014 (5) | 0.5367 (4) | 1.0800 (4) | 0.0592 (12) | |
H5 | 0.3809 | 0.5314 | 1.0166 | 0.071* | |
C7 | 0.0811 (6) | 0.2822 (5) | 1.1788 (4) | 0.0674 (14) | |
H7 | 0.0387 | 0.2643 | 1.2507 | 0.081* | |
C8 | 0.0140 (6) | 0.3485 (5) | 1.1166 (4) | 0.0619 (13) | |
H8 | −0.0809 | 0.3822 | 1.1407 | 0.074* | |
C9 | 0.1148 (5) | 0.3555 (4) | 1.0112 (4) | 0.0480 (10) | |
H9 | 0.0973 | 0.3943 | 0.9545 | 0.058* | |
C10 | 0.2480 (5) | 0.2928 (4) | 1.0067 (3) | 0.0470 (10) | |
C11 | 0.3794 (5) | 0.2798 (3) | 0.9147 (4) | 0.0449 (9) | |
C6 | 0.2257 (6) | 0.2473 (4) | 1.1115 (4) | 0.0630 (13) | |
H6 | 0.2942 | 0.2026 | 1.1321 | 0.076* | |
C12 | 0.5155 (5) | 0.2286 (4) | 0.9084 (4) | 0.0565 (12) | |
H12 | 0.5398 | 0.1978 | 0.9650 | 0.068* | |
C13 | 0.6033 (5) | 0.2331 (4) | 0.8049 (4) | 0.0542 (12) | |
C14 | 0.7596 (5) | 0.1946 (5) | 0.7517 (6) | 0.0785 (18) | |
H14A | 0.7976 | 0.1742 | 0.8061 | 0.118* | |
H14B | 0.7991 | 0.2569 | 0.7112 | 0.118* | |
H14C | 0.7821 | 0.1280 | 0.7039 | 0.118* | |
C15 | 0.5547 (5) | 0.2995 (4) | 0.6391 (4) | 0.0530 (11) | |
C16 | 0.4437 (4) | 0.3755 (4) | 0.6114 (3) | 0.0449 (9) | |
C17 | 0.3941 (5) | 0.4928 (4) | 0.6459 (4) | 0.0566 (12) | |
H17 | 0.4314 | 0.5260 | 0.6876 | 0.068* | |
C18 | 0.2905 (5) | 0.5590 (4) | 0.6183 (4) | 0.0588 (12) | |
H18 | 0.2618 | 0.6380 | 0.6381 | 0.071* | |
C19 | 0.2288 (5) | 0.5105 (4) | 0.5622 (4) | 0.0552 (12) | |
H19 | 0.1546 | 0.5549 | 0.5480 | 0.066* | |
C20 | 0.2781 (4) | 0.3939 (4) | 0.5266 (3) | 0.0453 (9) | |
C21 | 0.3885 (4) | 0.3279 (4) | 0.5484 (3) | 0.0431 (9) | |
H21 | 0.4254 | 0.2516 | 0.5205 | 0.052* | |
C22 | 0.1982 (4) | 0.3373 (4) | 0.4795 (4) | 0.0483 (10) | |
C23 | 0.1006 (5) | 0.1158 (6) | 0.4499 (5) | 0.0714 (15) | |
H23A | 0.1017 | 0.0367 | 0.4328 | 0.107* | |
H23B | 0.0275 | 0.1672 | 0.4350 | 0.107* | |
H23C | 0.0839 | 0.1242 | 0.5252 | 0.107* | |
C24 | 0.2385 (5) | 0.1458 (4) | 0.3828 (4) | 0.0476 (10) | |
C25 | 0.3502 (5) | 0.0876 (4) | 0.3000 (4) | 0.0524 (11) | |
H25 | 0.3571 | 0.0161 | 0.2684 | 0.063* | |
C26 | 0.4549 (4) | 0.1551 (4) | 0.2698 (3) | 0.0409 (9) | |
C27 | 0.5946 (4) | 0.1296 (3) | 0.1828 (3) | 0.0387 (8) | |
C31 | 0.6521 (5) | 0.0304 (4) | 0.1101 (4) | 0.0500 (10) | |
H31 | 0.6058 | −0.0282 | 0.1071 | 0.060* | |
C30 | 0.7917 (5) | 0.0358 (4) | 0.0429 (3) | 0.0548 (12) | |
H30 | 0.8534 | −0.0185 | −0.0116 | 0.066* | |
C29 | 0.8205 (5) | 0.1387 (4) | 0.0735 (4) | 0.0532 (11) | |
H29 | 0.9052 | 0.1633 | 0.0429 | 0.064* | |
C28 | 0.7002 (5) | 0.1976 (4) | 0.1579 (3) | 0.0457 (9) | |
H28 | 0.6908 | 0.2685 | 0.1916 | 0.055* | |
C35 | 0.9191 (6) | 0.0060 (5) | 0.2630 (5) | 0.0650 (13) | |
H35 | 0.9981 | 0.0391 | 0.2402 | 0.078* | |
C36 | 0.9099 (5) | −0.0983 (4) | 0.2228 (4) | 0.0586 (12) | |
H36 | 0.9822 | −0.1463 | 0.1681 | 0.070* | |
C32 | 0.7743 (6) | −0.1200 (4) | 0.2774 (5) | 0.0638 (13) | |
H32 | 0.7411 | −0.1838 | 0.2656 | 0.077* | |
C33 | 0.6979 (6) | −0.0259 (6) | 0.3542 (4) | 0.0766 (18) | |
H33 | 0.6052 | −0.0171 | 0.4025 | 0.092* | |
C34 | 0.7886 (8) | 0.0525 (5) | 0.3440 (5) | 0.0781 (18) | |
H34 | 0.7655 | 0.1221 | 0.3839 | 0.094* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0475 (4) | 0.0403 (3) | 0.0380 (3) | −0.0110 (3) | −0.0163 (3) | 0.0059 (2) |
Fe2 | 0.0437 (3) | 0.0348 (3) | 0.0400 (3) | −0.0046 (2) | −0.0133 (3) | 0.0043 (2) |
O1 | 0.057 (2) | 0.089 (3) | 0.067 (2) | 0.011 (2) | −0.0075 (19) | −0.013 (2) |
O2 | 0.0356 (17) | 0.076 (2) | 0.082 (3) | 0.0019 (16) | −0.0138 (17) | −0.0035 (19) |
N1 | 0.0402 (18) | 0.050 (2) | 0.0438 (19) | −0.0019 (15) | −0.0154 (15) | −0.0047 (15) |
N2 | 0.0403 (19) | 0.050 (2) | 0.056 (2) | −0.0031 (15) | −0.0214 (17) | −0.0113 (17) |
N3 | 0.0372 (18) | 0.048 (2) | 0.047 (2) | −0.0090 (15) | −0.0123 (15) | 0.0047 (15) |
N4 | 0.0337 (17) | 0.0415 (18) | 0.0483 (19) | −0.0081 (14) | −0.0121 (15) | 0.0036 (15) |
C1 | 0.077 (4) | 0.061 (3) | 0.092 (4) | −0.007 (3) | −0.057 (3) | −0.008 (3) |
C2 | 0.099 (4) | 0.060 (3) | 0.046 (3) | −0.015 (3) | −0.027 (3) | −0.004 (2) |
C3 | 0.059 (3) | 0.050 (3) | 0.068 (3) | −0.004 (2) | −0.012 (3) | −0.006 (2) |
C4 | 0.061 (3) | 0.046 (2) | 0.064 (3) | −0.015 (2) | −0.027 (2) | 0.012 (2) |
C5 | 0.052 (3) | 0.061 (3) | 0.061 (3) | −0.021 (2) | −0.013 (2) | −0.005 (2) |
C7 | 0.092 (4) | 0.057 (3) | 0.053 (3) | −0.037 (3) | −0.019 (3) | 0.017 (2) |
C8 | 0.062 (3) | 0.077 (3) | 0.055 (3) | −0.037 (3) | −0.020 (2) | 0.007 (2) |
C9 | 0.053 (3) | 0.052 (2) | 0.045 (2) | −0.018 (2) | −0.023 (2) | 0.0026 (19) |
C10 | 0.060 (3) | 0.041 (2) | 0.044 (2) | −0.0114 (19) | −0.024 (2) | 0.0022 (17) |
C11 | 0.052 (2) | 0.036 (2) | 0.053 (2) | −0.0034 (18) | −0.029 (2) | −0.0050 (18) |
C6 | 0.097 (4) | 0.040 (2) | 0.059 (3) | −0.011 (2) | −0.038 (3) | 0.012 (2) |
C12 | 0.066 (3) | 0.045 (2) | 0.072 (3) | −0.003 (2) | −0.046 (3) | −0.004 (2) |
C13 | 0.049 (3) | 0.046 (2) | 0.076 (3) | −0.0038 (19) | −0.033 (2) | −0.014 (2) |
C14 | 0.048 (3) | 0.072 (4) | 0.120 (5) | 0.003 (2) | −0.041 (3) | −0.028 (3) |
C15 | 0.044 (2) | 0.052 (3) | 0.058 (3) | −0.008 (2) | −0.014 (2) | −0.005 (2) |
C16 | 0.041 (2) | 0.045 (2) | 0.036 (2) | −0.0068 (18) | −0.0011 (17) | −0.0052 (17) |
C17 | 0.059 (3) | 0.052 (3) | 0.047 (2) | −0.012 (2) | −0.006 (2) | −0.008 (2) |
C18 | 0.062 (3) | 0.039 (2) | 0.058 (3) | −0.006 (2) | −0.006 (2) | −0.002 (2) |
C19 | 0.050 (3) | 0.048 (3) | 0.048 (2) | 0.002 (2) | −0.003 (2) | 0.005 (2) |
C20 | 0.042 (2) | 0.046 (2) | 0.040 (2) | −0.0095 (18) | −0.0062 (18) | 0.0028 (17) |
C21 | 0.041 (2) | 0.038 (2) | 0.040 (2) | −0.0046 (16) | −0.0055 (17) | −0.0006 (16) |
C22 | 0.040 (2) | 0.048 (2) | 0.049 (2) | −0.0023 (18) | −0.0115 (19) | 0.0063 (19) |
C23 | 0.054 (3) | 0.092 (4) | 0.066 (3) | −0.039 (3) | −0.010 (3) | 0.009 (3) |
C24 | 0.049 (2) | 0.052 (2) | 0.049 (2) | −0.020 (2) | −0.023 (2) | 0.0114 (19) |
C25 | 0.059 (3) | 0.050 (2) | 0.054 (3) | −0.023 (2) | −0.022 (2) | 0.006 (2) |
C26 | 0.043 (2) | 0.042 (2) | 0.043 (2) | −0.0094 (17) | −0.0221 (18) | 0.0070 (17) |
C27 | 0.039 (2) | 0.038 (2) | 0.037 (2) | −0.0039 (16) | −0.0150 (17) | 0.0000 (16) |
C31 | 0.058 (3) | 0.048 (2) | 0.045 (2) | −0.005 (2) | −0.024 (2) | −0.0026 (19) |
C30 | 0.061 (3) | 0.051 (3) | 0.035 (2) | 0.005 (2) | −0.007 (2) | −0.0035 (19) |
C29 | 0.043 (2) | 0.051 (3) | 0.047 (2) | −0.0021 (19) | −0.0016 (19) | 0.011 (2) |
C28 | 0.051 (2) | 0.036 (2) | 0.048 (2) | −0.0077 (17) | −0.0169 (19) | 0.0074 (17) |
C35 | 0.063 (3) | 0.066 (3) | 0.080 (4) | −0.012 (3) | −0.044 (3) | 0.011 (3) |
C36 | 0.056 (3) | 0.050 (3) | 0.067 (3) | 0.004 (2) | −0.029 (2) | 0.006 (2) |
C32 | 0.074 (3) | 0.050 (3) | 0.076 (3) | −0.019 (2) | −0.037 (3) | 0.026 (3) |
C33 | 0.059 (3) | 0.104 (5) | 0.047 (3) | 0.002 (3) | −0.011 (2) | 0.028 (3) |
C34 | 0.118 (5) | 0.062 (3) | 0.061 (3) | 0.009 (3) | −0.054 (4) | −0.006 (3) |
Fe1—C1 | 2.030 (5) | C14—H14A | 0.9600 |
Fe1—C2 | 2.026 (5) | C14—H14B | 0.9600 |
Fe1—C3 | 2.035 (5) | C14—H14C | 0.9600 |
Fe1—C4 | 2.033 (5) | C15—C16 | 1.482 (6) |
Fe1—C5 | 2.032 (5) | C16—C21 | 1.382 (6) |
Fe1—C6 | 2.030 (5) | C16—C17 | 1.396 (6) |
Fe1—C7 | 2.038 (5) | C17—C18 | 1.373 (7) |
Fe1—C8 | 2.036 (5) | C17—H17 | 0.9300 |
Fe1—C9 | 2.037 (4) | C18—C19 | 1.368 (7) |
Fe1—C10 | 2.040 (4) | C18—H18 | 0.9300 |
Fe2—C28 | 2.048 (4) | C19—C20 | 1.393 (6) |
Fe2—C29 | 2.042 (4) | C19—H19 | 0.9300 |
Fe2—C30 | 2.045 (4) | O2—C22 | 1.204 (5) |
Fe2—C31 | 2.030 (4) | N3—N4 | 1.384 (5) |
Fe2—C32 | 2.042 (5) | N3—C22 | 1.417 (6) |
Fe2—C33 | 2.034 (5) | N3—C24 | 1.377 (6) |
Fe2—C34 | 2.031 (5) | N4—C26 | 1.315 (5) |
Fe2—C35 | 2.046 (5) | C20—C21 | 1.387 (6) |
Fe2—C36 | 2.039 (5) | C20—C22 | 1.488 (6) |
O1—C15 | 1.202 (6) | C21—H21 | 0.9300 |
N1—N2 | 1.381 (5) | C23—C24 | 1.494 (6) |
N1—C11 | 1.316 (6) | C23—H23A | 0.9600 |
N2—C13 | 1.391 (6) | C23—H23B | 0.9600 |
N2—C15 | 1.401 (6) | C23—H23C | 0.9600 |
C1—C2 | 1.393 (8) | C24—C25 | 1.347 (7) |
C1—C5 | 1.434 (8) | C25—C26 | 1.413 (6) |
C1—H1 | 0.9300 | C25—H25 | 0.9300 |
C2—C3 | 1.394 (8) | C26—C27 | 1.467 (6) |
C2—H2 | 0.9300 | C27—C31 | 1.421 (6) |
C3—C4 | 1.408 (7) | C27—C28 | 1.429 (6) |
C3—H3 | 0.9300 | C31—C30 | 1.415 (7) |
C4—C5 | 1.400 (7) | C31—H31 | 0.9300 |
C4—H4 | 0.9300 | C30—C29 | 1.413 (7) |
C5—H5 | 0.9300 | C30—H30 | 0.9300 |
C7—C8 | 1.410 (8) | C29—C28 | 1.404 (6) |
C7—C6 | 1.425 (8) | C29—H29 | 0.9300 |
C7—H7 | 0.9300 | C28—H28 | 0.9300 |
C8—C9 | 1.416 (7) | C35—C36 | 1.390 (7) |
C8—H8 | 0.9300 | C35—C34 | 1.403 (8) |
C9—C10 | 1.430 (6) | C35—H35 | 0.9300 |
C9—H9 | 0.9300 | C36—C32 | 1.407 (7) |
C10—C6 | 1.433 (6) | C36—H36 | 0.9300 |
C10—C11 | 1.443 (6) | C32—C33 | 1.420 (8) |
C11—C12 | 1.413 (6) | C32—H32 | 0.9300 |
C6—H6 | 0.9300 | C33—C34 | 1.423 (9) |
C12—C13 | 1.346 (7) | C33—H33 | 0.9300 |
C12—H12 | 0.9300 | C34—H34 | 0.9300 |
C13—C14 | 1.502 (7) | ||
C2—Fe1—C6 | 121.0 (2) | C9—C8—Fe1 | 69.7 (3) |
C2—Fe1—C1 | 40.2 (2) | C7—C8—H8 | 125.6 |
C6—Fe1—C1 | 107.8 (2) | C9—C8—H8 | 125.6 |
C2—Fe1—C5 | 68.3 (2) | Fe1—C8—H8 | 126.4 |
C6—Fe1—C5 | 125.6 (2) | C8—C9—C10 | 108.4 (4) |
C1—Fe1—C5 | 41.3 (2) | C8—C9—Fe1 | 69.6 (3) |
C2—Fe1—C4 | 67.8 (2) | C10—C9—Fe1 | 69.6 (2) |
C6—Fe1—C4 | 162.6 (2) | C8—C9—H9 | 125.8 |
C1—Fe1—C4 | 68.3 (2) | C10—C9—H9 | 125.8 |
C5—Fe1—C4 | 40.3 (2) | Fe1—C9—H9 | 126.6 |
C2—Fe1—C3 | 40.2 (2) | C9—C10—C6 | 106.7 (4) |
C6—Fe1—C3 | 155.4 (2) | C9—C10—C11 | 126.4 (4) |
C1—Fe1—C3 | 68.0 (2) | C6—C10—C11 | 126.9 (4) |
C5—Fe1—C3 | 68.2 (2) | C9—C10—Fe1 | 69.3 (2) |
C4—Fe1—C3 | 40.5 (2) | C6—C10—Fe1 | 69.0 (3) |
C2—Fe1—C8 | 125.1 (2) | C11—C10—Fe1 | 125.8 (3) |
C6—Fe1—C8 | 68.5 (2) | N1—C11—C12 | 110.9 (4) |
C1—Fe1—C8 | 161.7 (2) | N1—C11—C10 | 120.2 (4) |
C5—Fe1—C8 | 155.3 (2) | C10—C11—C12 | 128.9 (4) |
C4—Fe1—C8 | 120.6 (2) | C7—C6—C10 | 108.6 (5) |
C3—Fe1—C8 | 107.5 (2) | C7—C6—Fe1 | 69.8 (3) |
C2—Fe1—C7 | 107.7 (2) | C10—C6—Fe1 | 69.8 (3) |
C6—Fe1—C7 | 41.0 (2) | C7—C6—H6 | 125.7 |
C1—Fe1—C7 | 125.0 (2) | C10—C6—H6 | 125.7 |
C5—Fe1—C7 | 163.0 (2) | Fe1—C6—H6 | 126.3 |
C4—Fe1—C7 | 155.2 (2) | C11—C12—C13 | 107.1 (4) |
C3—Fe1—C7 | 120.2 (2) | C13—C12—H12 | 126.5 |
C8—Fe1—C7 | 40.5 (2) | C11—C12—H12 | 126.5 |
C2—Fe1—C9 | 161.8 (2) | C12—C13—N2 | 106.1 (4) |
C6—Fe1—C9 | 68.8 (2) | C12—C13—C14 | 130.7 (5) |
C1—Fe1—C9 | 156.4 (2) | N2—C13—C14 | 123.2 (5) |
C5—Fe1—C9 | 120.5 (2) | C13—C14—H14A | 109.5 |
C4—Fe1—C9 | 107.6 (2) | C13—C14—H14B | 109.5 |
C3—Fe1—C9 | 125.0 (2) | H14A—C14—H14B | 109.5 |
C8—Fe1—C9 | 40.69 (19) | C13—C14—H14C | 109.5 |
C7—Fe1—C9 | 68.6 (2) | H14A—C14—H14C | 109.5 |
C2—Fe1—C10 | 156.1 (2) | H14B—C14—H14C | 109.5 |
C6—Fe1—C10 | 41.23 (18) | O1—C15—N2 | 120.9 (5) |
C1—Fe1—C10 | 120.9 (2) | O1—C15—C16 | 124.6 (5) |
C5—Fe1—C10 | 107.22 (19) | N2—C15—C16 | 114.5 (4) |
C4—Fe1—C10 | 124.9 (2) | C21—C16—C17 | 119.2 (4) |
C3—Fe1—C10 | 162.1 (2) | C21—C16—C15 | 118.2 (4) |
C8—Fe1—C10 | 69.0 (2) | C17—C16—C15 | 122.5 (4) |
C7—Fe1—C10 | 69.3 (2) | C18—C17—C16 | 120.0 (5) |
C9—Fe1—C10 | 41.07 (18) | C18—C17—H17 | 120.0 |
C27—Fe2—C31 | 41.02 (16) | C16—C17—H17 | 120.0 |
C27—Fe2—C34 | 118.9 (2) | C19—C18—C17 | 121.0 (5) |
C31—Fe2—C34 | 154.0 (3) | C19—C18—H18 | 119.5 |
C27—Fe2—C33 | 106.7 (2) | C17—C18—H18 | 119.5 |
C31—Fe2—C33 | 119.3 (2) | C18—C19—C20 | 119.4 (5) |
C34—Fe2—C33 | 41.0 (3) | C18—C19—H19 | 120.3 |
C27—Fe2—C36 | 164.12 (19) | C20—C19—H19 | 120.3 |
C31—Fe2—C36 | 127.4 (2) | C21—C20—C19 | 120.1 (4) |
C34—Fe2—C36 | 67.5 (2) | C21—C20—C22 | 120.4 (4) |
C33—Fe2—C36 | 67.7 (2) | C19—C20—C22 | 119.0 (4) |
C27—Fe2—C32 | 125.9 (2) | C16—C21—C20 | 120.0 (4) |
C31—Fe2—C32 | 107.8 (2) | C16—C21—H21 | 120.0 |
C34—Fe2—C32 | 68.6 (2) | C20—C21—H21 | 120.0 |
C33—Fe2—C32 | 40.8 (2) | O2—C22—N3 | 119.7 (4) |
C36—Fe2—C32 | 40.3 (2) | O2—C22—C20 | 124.2 (4) |
C27—Fe2—C29 | 68.62 (17) | N3—C22—C20 | 115.9 (4) |
C31—Fe2—C29 | 68.2 (2) | C24—C23—H23A | 109.5 |
C34—Fe2—C29 | 126.3 (3) | C24—C23—H23B | 109.5 |
C33—Fe2—C29 | 163.7 (3) | H23A—C23—H23B | 109.5 |
C36—Fe2—C29 | 120.8 (2) | C24—C23—H23C | 109.5 |
C32—Fe2—C29 | 154.5 (2) | H23A—C23—H23C | 109.5 |
C27—Fe2—C30 | 68.86 (17) | H23B—C23—H23C | 109.5 |
C31—Fe2—C30 | 40.65 (19) | C25—C24—N3 | 105.1 (4) |
C34—Fe2—C30 | 163.8 (3) | C23—C24—C25 | 131.7 (5) |
C33—Fe2—C30 | 154.2 (3) | N3—C24—C23 | 123.1 (4) |
C36—Fe2—C30 | 109.2 (2) | C24—C25—C26 | 107.4 (4) |
C32—Fe2—C30 | 119.9 (2) | C24—C25—H25 | 126.3 |
C29—Fe2—C30 | 40.4 (2) | C26—C25—H25 | 126.3 |
C27—Fe2—C35 | 153.8 (2) | N4—C26—C25 | 111.1 (4) |
C31—Fe2—C35 | 164.3 (2) | N4—C26—C27 | 120.8 (4) |
C34—Fe2—C35 | 40.2 (2) | C25—C26—C27 | 128.1 (4) |
C33—Fe2—C35 | 68.1 (2) | C31—C27—C28 | 107.1 (4) |
C36—Fe2—C35 | 39.8 (2) | C31—C27—C26 | 126.4 (4) |
C32—Fe2—C35 | 67.9 (2) | C28—C27—C26 | 126.5 (4) |
C29—Fe2—C35 | 108.7 (2) | C31—C27—Fe2 | 69.7 (2) |
C30—Fe2—C35 | 127.1 (2) | C28—C27—Fe2 | 70.3 (2) |
C27—Fe2—C28 | 41.09 (17) | C26—C27—Fe2 | 123.5 (3) |
C31—Fe2—C28 | 68.43 (18) | C30—C31—C27 | 108.4 (4) |
C34—Fe2—C28 | 107.6 (2) | C30—C31—Fe2 | 70.2 (3) |
C33—Fe2—C28 | 126.3 (2) | C27—C31—Fe2 | 69.3 (2) |
C36—Fe2—C28 | 154.1 (2) | C30—C31—H31 | 125.8 |
C32—Fe2—C28 | 164.0 (2) | C27—C31—H31 | 125.8 |
C29—Fe2—C28 | 40.15 (17) | Fe2—C31—H31 | 126.3 |
C30—Fe2—C28 | 68.04 (18) | C29—C30—C31 | 107.6 (4) |
C35—Fe2—C28 | 119.9 (2) | C29—C30—Fe2 | 69.6 (3) |
C11—N1—N2 | 105.4 (3) | C31—C30—Fe2 | 69.1 (2) |
N1—N2—C13 | 110.5 (4) | C29—C30—H30 | 126.2 |
N1—N2—C15 | 118.8 (3) | C31—C30—H30 | 126.2 |
C13—N2—C15 | 130.0 (4) | Fe2—C30—H30 | 126.6 |
C24—N3—N4 | 112.2 (3) | C28—C29—C30 | 108.8 (4) |
C24—N3—C22 | 128.2 (4) | C28—C29—Fe2 | 70.2 (2) |
N4—N3—C22 | 119.6 (3) | C30—C29—Fe2 | 69.9 (3) |
C26—N4—N3 | 104.1 (3) | C28—C29—H29 | 125.6 |
C2—C1—C5 | 107.3 (5) | C30—C29—H29 | 125.6 |
C2—C1—Fe1 | 69.8 (3) | Fe2—C29—H29 | 125.9 |
C5—C1—Fe1 | 69.4 (3) | C29—C28—C27 | 108.0 (4) |
C2—C1—H1 | 126.3 | C29—C28—Fe2 | 69.7 (2) |
C5—C1—H1 | 126.3 | C27—C28—Fe2 | 68.6 (2) |
Fe1—C1—H1 | 126.1 | C29—C28—H28 | 126.0 |
C1—C2—C3 | 109.2 (5) | C27—C28—H28 | 126.0 |
C1—C2—Fe1 | 70.1 (3) | Fe2—C28—H28 | 127.3 |
C3—C2—Fe1 | 70.2 (3) | C36—C35—C34 | 108.1 (5) |
C1—C2—H2 | 125.4 | C36—C35—Fe2 | 69.8 (3) |
C3—C2—H2 | 125.4 | C34—C35—Fe2 | 69.3 (3) |
Fe1—C2—H2 | 125.9 | C36—C35—H35 | 126.0 |
C2—C3—C4 | 107.7 (5) | C34—C35—H35 | 126.0 |
C2—C3—Fe1 | 69.6 (3) | Fe2—C35—H35 | 126.5 |
C4—C3—Fe1 | 69.7 (3) | C35—C36—C32 | 109.5 (5) |
C2—C3—H3 | 126.1 | C35—C36—Fe2 | 70.4 (3) |
C4—C3—H3 | 126.1 | C32—C36—Fe2 | 70.0 (3) |
Fe1—C3—H3 | 126.2 | C35—C36—H36 | 125.2 |
C5—C4—C3 | 108.5 (5) | C32—C36—H36 | 125.2 |
C5—C4—Fe1 | 69.8 (3) | Fe2—C36—H36 | 126.0 |
C3—C4—Fe1 | 69.8 (3) | C36—C32—C33 | 106.8 (5) |
C5—C4—H4 | 125.7 | C36—C32—Fe2 | 69.7 (3) |
C3—C4—H4 | 125.7 | C33—C32—Fe2 | 69.3 (3) |
Fe1—C4—H4 | 126.2 | C36—C32—H32 | 126.6 |
C4—C5—C1 | 107.2 (5) | C33—C32—H32 | 126.6 |
C4—C5—Fe1 | 69.9 (3) | Fe2—C32—H32 | 126.0 |
C1—C5—Fe1 | 69.3 (3) | C32—C33—C34 | 107.7 (5) |
C4—C5—H5 | 126.4 | C32—C33—Fe2 | 69.9 (3) |
C1—C5—H5 | 126.4 | C34—C33—Fe2 | 69.4 (3) |
Fe1—C5—H5 | 126.0 | C32—C33—H33 | 126.1 |
C8—C7—C6 | 107.6 (4) | C34—C33—H33 | 126.1 |
C8—C7—Fe1 | 69.7 (3) | Fe2—C33—H33 | 126.1 |
C6—C7—Fe1 | 69.2 (3) | C35—C34—C33 | 107.8 (5) |
C8—C7—H7 | 126.2 | C35—C34—Fe2 | 70.5 (3) |
C6—C7—H7 | 126.2 | C33—C34—Fe2 | 69.6 (3) |
Fe1—C7—H7 | 126.6 | C35—C34—H34 | 126.1 |
C7—C8—C9 | 108.7 (5) | C33—C34—H34 | 126.1 |
C7—C8—Fe1 | 69.9 (3) | Fe2—C34—H34 | 125.4 |
C11—N1—N2—C13 | 0.2 (5) | C17—C18—C19—C20 | −4.1 (7) |
C11—N1—N2—C15 | 171.2 (4) | C18—C19—C20—C21 | 0.2 (6) |
C24—N3—N4—C26 | −0.1 (4) | C18—C19—C20—C22 | 171.5 (4) |
C22—N3—N4—C26 | −179.0 (4) | C17—C16—C21—C20 | −4.7 (6) |
C6—Fe1—C1—C2 | −117.3 (3) | C15—C16—C21—C20 | 175.7 (4) |
C5—Fe1—C1—C2 | 118.5 (5) | C19—C20—C21—C16 | 4.3 (6) |
C4—Fe1—C1—C2 | 80.8 (3) | C22—C20—C21—C16 | −166.9 (4) |
C3—Fe1—C1—C2 | 37.0 (3) | C24—N3—C22—O2 | −31.1 (7) |
C8—Fe1—C1—C2 | −42.1 (9) | N4—N3—C22—O2 | 147.7 (4) |
C7—Fe1—C1—C2 | −75.3 (4) | C24—N3—C22—C20 | 145.8 (4) |
C9—Fe1—C1—C2 | 165.2 (5) | N4—N3—C22—C20 | −35.4 (5) |
C10—Fe1—C1—C2 | −160.5 (3) | C21—C20—C22—O2 | 139.1 (5) |
C2—Fe1—C1—C5 | −118.5 (5) | C19—C20—C22—O2 | −32.2 (7) |
C6—Fe1—C1—C5 | 124.2 (3) | C21—C20—C22—N3 | −37.7 (6) |
C4—Fe1—C1—C5 | −37.7 (3) | C19—C20—C22—N3 | 151.1 (4) |
C3—Fe1—C1—C5 | −81.5 (3) | N4—N3—C24—C25 | 0.5 (5) |
C8—Fe1—C1—C5 | −160.7 (7) | C22—N3—C24—C25 | 179.3 (4) |
C7—Fe1—C1—C5 | 166.2 (3) | N4—N3—C24—C23 | 177.6 (4) |
C9—Fe1—C1—C5 | 46.7 (6) | C22—N3—C24—C23 | −3.6 (7) |
C10—Fe1—C1—C5 | 81.0 (3) | N3—C24—C25—C26 | −0.6 (5) |
C5—C1—C2—C3 | 0.0 (6) | C23—C24—C25—C26 | −177.4 (5) |
Fe1—C1—C2—C3 | −59.5 (4) | N3—N4—C26—C25 | −0.3 (4) |
C5—C1—C2—Fe1 | 59.5 (3) | N3—N4—C26—C27 | 179.4 (3) |
C6—Fe1—C2—C1 | 80.8 (4) | C24—C25—C26—N4 | 0.6 (5) |
C5—Fe1—C2—C1 | −38.7 (3) | C24—C25—C26—C27 | −179.0 (4) |
C4—Fe1—C2—C1 | −82.3 (4) | N4—C26—C27—C31 | −179.0 (4) |
C3—Fe1—C2—C1 | −120.2 (5) | C25—C26—C27—C31 | 0.6 (7) |
C8—Fe1—C2—C1 | 165.0 (3) | N4—C26—C27—C28 | 3.4 (6) |
C7—Fe1—C2—C1 | 123.8 (4) | C25—C26—C27—C28 | −176.9 (4) |
C9—Fe1—C2—C1 | −161.0 (6) | N4—C26—C27—Fe2 | 92.7 (4) |
C10—Fe1—C2—C1 | 44.9 (7) | C25—C26—C27—Fe2 | −87.7 (5) |
C6—Fe1—C2—C3 | −159.0 (3) | C34—Fe2—C27—C31 | −158.4 (3) |
C1—Fe1—C2—C3 | 120.2 (5) | C33—Fe2—C27—C31 | −115.7 (3) |
C5—Fe1—C2—C3 | 81.5 (4) | C36—Fe2—C27—C31 | −48.5 (8) |
C4—Fe1—C2—C3 | 37.9 (3) | C32—Fe2—C27—C31 | −75.0 (3) |
C8—Fe1—C2—C3 | −74.8 (4) | C29—Fe2—C27—C31 | 80.9 (3) |
C7—Fe1—C2—C3 | −116.1 (4) | C30—Fe2—C27—C31 | 37.3 (3) |
C9—Fe1—C2—C3 | −40.8 (8) | C35—Fe2—C27—C31 | 170.1 (4) |
C10—Fe1—C2—C3 | 165.0 (4) | C28—Fe2—C27—C31 | 117.8 (4) |
C1—C2—C3—C4 | −0.1 (6) | C31—Fe2—C27—C28 | −117.8 (4) |
Fe1—C2—C3—C4 | −59.5 (4) | C34—Fe2—C27—C28 | 83.8 (3) |
C1—C2—C3—Fe1 | 59.4 (4) | C33—Fe2—C27—C28 | 126.5 (3) |
C6—Fe1—C3—C2 | 47.7 (7) | C36—Fe2—C27—C28 | −166.3 (6) |
C1—Fe1—C3—C2 | −37.0 (4) | C32—Fe2—C27—C28 | 167.2 (3) |
C5—Fe1—C3—C2 | −81.7 (4) | C29—Fe2—C27—C28 | −36.9 (3) |
C4—Fe1—C3—C2 | −119.0 (5) | C30—Fe2—C27—C28 | −80.4 (3) |
C8—Fe1—C3—C2 | 124.1 (4) | C35—Fe2—C27—C28 | 52.3 (5) |
C7—Fe1—C3—C2 | 81.8 (4) | C31—Fe2—C27—C26 | 120.9 (5) |
C9—Fe1—C3—C2 | 165.6 (3) | C34—Fe2—C27—C26 | −37.6 (4) |
C10—Fe1—C3—C2 | −160.1 (6) | C33—Fe2—C27—C26 | 5.2 (4) |
C2—Fe1—C3—C4 | 119.0 (5) | C36—Fe2—C27—C26 | 72.3 (8) |
C6—Fe1—C3—C4 | 166.6 (5) | C32—Fe2—C27—C26 | 45.9 (4) |
C1—Fe1—C3—C4 | 82.0 (4) | C29—Fe2—C27—C26 | −158.2 (4) |
C5—Fe1—C3—C4 | 37.2 (3) | C30—Fe2—C27—C26 | 158.2 (4) |
C8—Fe1—C3—C4 | −116.9 (3) | C35—Fe2—C27—C26 | −69.0 (6) |
C7—Fe1—C3—C4 | −159.3 (3) | C28—Fe2—C27—C26 | −121.4 (4) |
C9—Fe1—C3—C4 | −75.5 (4) | C28—C27—C31—C30 | 1.2 (5) |
C10—Fe1—C3—C4 | −41.2 (8) | C26—C27—C31—C30 | −176.8 (4) |
C2—C3—C4—C5 | 0.2 (6) | Fe2—C27—C31—C30 | −59.5 (3) |
Fe1—C3—C4—C5 | −59.3 (3) | C28—C27—C31—Fe2 | 60.7 (3) |
C2—C3—C4—Fe1 | 59.4 (4) | C26—C27—C31—Fe2 | −117.3 (4) |
C2—Fe1—C4—C5 | 82.1 (4) | C27—Fe2—C31—C30 | 119.7 (4) |
C6—Fe1—C4—C5 | −41.6 (8) | C34—Fe2—C31—C30 | 166.9 (5) |
C1—Fe1—C4—C5 | 38.7 (3) | C33—Fe2—C31—C30 | −158.5 (3) |
C3—Fe1—C4—C5 | 119.7 (5) | C36—Fe2—C31—C30 | −75.3 (4) |
C8—Fe1—C4—C5 | −159.2 (3) | C32—Fe2—C31—C30 | −115.5 (3) |
C7—Fe1—C4—C5 | 166.4 (5) | C29—Fe2—C31—C30 | 37.6 (3) |
C9—Fe1—C4—C5 | −116.6 (3) | C35—Fe2—C31—C30 | −44.0 (9) |
C10—Fe1—C4—C5 | −74.6 (4) | C28—Fe2—C31—C30 | 81.0 (3) |
C2—Fe1—C4—C3 | −37.6 (3) | C34—Fe2—C31—C27 | 47.2 (6) |
C6—Fe1—C4—C3 | −161.3 (6) | C33—Fe2—C31—C27 | 81.8 (3) |
C1—Fe1—C4—C3 | −81.0 (4) | C36—Fe2—C31—C27 | 165.1 (3) |
C5—Fe1—C4—C3 | −119.7 (5) | C32—Fe2—C31—C27 | 124.8 (3) |
C8—Fe1—C4—C3 | 81.1 (4) | C29—Fe2—C31—C27 | −82.1 (3) |
C7—Fe1—C4—C3 | 46.7 (6) | C30—Fe2—C31—C27 | −119.7 (4) |
C9—Fe1—C4—C3 | 123.7 (3) | C35—Fe2—C31—C27 | −163.7 (7) |
C10—Fe1—C4—C3 | 165.7 (3) | C28—Fe2—C31—C27 | −38.7 (2) |
C3—C4—C5—C1 | −0.2 (6) | C27—C31—C30—C29 | −0.3 (5) |
Fe1—C4—C5—C1 | −59.5 (3) | Fe2—C31—C30—C29 | −59.2 (3) |
C3—C4—C5—Fe1 | 59.3 (3) | C27—C31—C30—Fe2 | 58.9 (3) |
C2—C1—C5—C4 | 0.1 (6) | C27—Fe2—C30—C29 | 81.4 (3) |
Fe1—C1—C5—C4 | 59.9 (3) | C31—Fe2—C30—C29 | 119.1 (4) |
C2—C1—C5—Fe1 | −59.7 (4) | C34—Fe2—C30—C29 | −40.1 (8) |
C2—Fe1—C5—C4 | −80.8 (3) | C33—Fe2—C30—C29 | 166.3 (4) |
C6—Fe1—C5—C4 | 165.9 (3) | C36—Fe2—C30—C29 | −115.4 (3) |
C1—Fe1—C5—C4 | −118.4 (4) | C32—Fe2—C30—C29 | −158.4 (3) |
C3—Fe1—C5—C4 | −37.4 (3) | C35—Fe2—C30—C29 | −74.5 (3) |
C8—Fe1—C5—C4 | 47.1 (6) | C28—Fe2—C30—C29 | 37.1 (3) |
C7—Fe1—C5—C4 | −160.3 (7) | C27—Fe2—C30—C31 | −37.7 (3) |
C9—Fe1—C5—C4 | 81.3 (3) | C34—Fe2—C30—C31 | −159.3 (7) |
C10—Fe1—C5—C4 | 124.2 (3) | C33—Fe2—C30—C31 | 47.2 (6) |
C2—Fe1—C5—C1 | 37.6 (3) | C36—Fe2—C30—C31 | 125.5 (3) |
C6—Fe1—C5—C1 | −75.7 (4) | C32—Fe2—C30—C31 | 82.5 (3) |
C4—Fe1—C5—C1 | 118.4 (4) | C29—Fe2—C30—C31 | −119.1 (4) |
C3—Fe1—C5—C1 | 81.0 (3) | C35—Fe2—C30—C31 | 166.3 (3) |
C8—Fe1—C5—C1 | 165.5 (5) | C28—Fe2—C30—C31 | −82.0 (3) |
C7—Fe1—C5—C1 | −41.9 (8) | C31—C30—C29—C28 | −0.7 (5) |
C9—Fe1—C5—C1 | −160.3 (3) | Fe2—C30—C29—C28 | −59.6 (3) |
C10—Fe1—C5—C1 | −117.4 (3) | C31—C30—C29—Fe2 | 58.9 (3) |
C2—Fe1—C7—C8 | 123.7 (4) | C27—Fe2—C29—C28 | 37.7 (3) |
C6—Fe1—C7—C8 | −119.1 (5) | C31—Fe2—C29—C28 | 82.0 (3) |
C1—Fe1—C7—C8 | 164.6 (3) | C34—Fe2—C29—C28 | −73.1 (4) |
C5—Fe1—C7—C8 | −162.8 (6) | C33—Fe2—C29—C28 | −38.7 (9) |
C4—Fe1—C7—C8 | 48.5 (6) | C36—Fe2—C29—C28 | −156.5 (3) |
C3—Fe1—C7—C8 | 81.7 (4) | C32—Fe2—C29—C28 | 167.6 (4) |
C9—Fe1—C7—C8 | −37.3 (3) | C30—Fe2—C29—C28 | 119.8 (4) |
C10—Fe1—C7—C8 | −81.5 (3) | C35—Fe2—C29—C28 | −114.5 (3) |
C2—Fe1—C7—C6 | −117.1 (3) | C27—Fe2—C29—C30 | −82.1 (3) |
C1—Fe1—C7—C6 | −76.2 (4) | C31—Fe2—C29—C30 | −37.8 (3) |
C5—Fe1—C7—C6 | −43.6 (8) | C34—Fe2—C29—C30 | 167.1 (3) |
C4—Fe1—C7—C6 | 167.6 (4) | C33—Fe2—C29—C30 | −158.5 (7) |
C3—Fe1—C7—C6 | −159.2 (3) | C36—Fe2—C29—C30 | 83.7 (3) |
C8—Fe1—C7—C6 | 119.1 (5) | C32—Fe2—C29—C30 | 47.8 (6) |
C9—Fe1—C7—C6 | 81.8 (3) | C35—Fe2—C29—C30 | 125.7 (3) |
C10—Fe1—C7—C6 | 37.7 (3) | C28—Fe2—C29—C30 | −119.8 (4) |
C6—C7—C8—C9 | 0.1 (6) | C30—C29—C28—C27 | 1.4 (5) |
Fe1—C7—C8—C9 | 59.0 (3) | Fe2—C29—C28—C27 | −58.0 (3) |
C6—C7—C8—Fe1 | −58.9 (4) | C30—C29—C28—Fe2 | 59.4 (3) |
C2—Fe1—C8—C7 | −75.5 (4) | C31—C27—C28—C29 | −1.6 (5) |
C6—Fe1—C8—C7 | 38.0 (3) | C26—C27—C28—C29 | 176.4 (4) |
C1—Fe1—C8—C7 | −43.6 (9) | Fe2—C27—C28—C29 | 58.7 (3) |
C5—Fe1—C8—C7 | 168.0 (5) | C31—C27—C28—Fe2 | −60.3 (3) |
C4—Fe1—C8—C7 | −158.5 (3) | C26—C27—C28—Fe2 | 117.7 (4) |
C3—Fe1—C8—C7 | −116.2 (4) | C27—Fe2—C28—C29 | −119.9 (4) |
C9—Fe1—C8—C7 | 120.0 (5) | C31—Fe2—C28—C29 | −81.3 (3) |
C10—Fe1—C8—C7 | 82.4 (3) | C34—Fe2—C28—C29 | 126.0 (4) |
C2—Fe1—C8—C9 | 164.4 (3) | C33—Fe2—C28—C29 | 167.4 (3) |
C6—Fe1—C8—C9 | −82.0 (3) | C36—Fe2—C28—C29 | 51.5 (6) |
C1—Fe1—C8—C9 | −163.6 (6) | C32—Fe2—C28—C29 | −160.4 (7) |
C5—Fe1—C8—C9 | 48.0 (7) | C30—Fe2—C28—C29 | −37.4 (3) |
C4—Fe1—C8—C9 | 81.4 (4) | C35—Fe2—C28—C29 | 83.9 (4) |
C3—Fe1—C8—C9 | 123.7 (3) | C31—Fe2—C28—C27 | 38.7 (2) |
C7—Fe1—C8—C9 | −120.0 (5) | C34—Fe2—C28—C27 | −114.1 (3) |
C10—Fe1—C8—C9 | −37.6 (3) | C33—Fe2—C28—C27 | −72.6 (4) |
C7—C8—C9—C10 | −0.2 (5) | C36—Fe2—C28—C27 | 171.5 (4) |
Fe1—C8—C9—C10 | 59.0 (3) | C32—Fe2—C28—C27 | −40.5 (8) |
C7—C8—C9—Fe1 | −59.1 (4) | C29—Fe2—C28—C27 | 119.9 (4) |
C2—Fe1—C9—C8 | −44.6 (8) | C30—Fe2—C28—C27 | 82.6 (3) |
C6—Fe1—C9—C8 | 81.3 (4) | C35—Fe2—C28—C27 | −156.2 (3) |
C1—Fe1—C9—C8 | 167.2 (5) | C27—Fe2—C35—C36 | 164.5 (4) |
C5—Fe1—C9—C8 | −158.9 (3) | C31—Fe2—C35—C36 | −40.1 (9) |
C4—Fe1—C9—C8 | −116.8 (3) | C34—Fe2—C35—C36 | 119.5 (5) |
C3—Fe1—C9—C8 | −75.5 (4) | C33—Fe2—C35—C36 | 81.1 (4) |
C7—Fe1—C9—C8 | 37.1 (3) | C32—Fe2—C35—C36 | 37.0 (3) |
C10—Fe1—C9—C8 | 119.8 (4) | C29—Fe2—C35—C36 | −116.0 (3) |
C2—Fe1—C9—C10 | −164.4 (6) | C30—Fe2—C35—C36 | −74.7 (4) |
C6—Fe1—C9—C10 | −38.5 (3) | C28—Fe2—C35—C36 | −158.6 (3) |
C1—Fe1—C9—C10 | 47.4 (6) | C27—Fe2—C35—C34 | 45.0 (6) |
C5—Fe1—C9—C10 | 81.3 (3) | C31—Fe2—C35—C34 | −159.6 (7) |
C4—Fe1—C9—C10 | 123.4 (3) | C33—Fe2—C35—C34 | −38.4 (4) |
C3—Fe1—C9—C10 | 164.7 (3) | C36—Fe2—C35—C34 | −119.5 (5) |
C8—Fe1—C9—C10 | −119.8 (4) | C32—Fe2—C35—C34 | −82.5 (4) |
C7—Fe1—C9—C10 | −82.7 (3) | C29—Fe2—C35—C34 | 124.5 (4) |
C8—C9—C10—C6 | 0.2 (5) | C30—Fe2—C35—C34 | 165.8 (4) |
Fe1—C9—C10—C6 | 59.2 (3) | C28—Fe2—C35—C34 | 81.9 (4) |
C8—C9—C10—C11 | −178.9 (4) | C34—C35—C36—C32 | −0.3 (6) |
Fe1—C9—C10—C11 | −120.0 (4) | Fe2—C35—C36—C32 | −59.2 (3) |
C8—C9—C10—Fe1 | −59.0 (3) | C34—C35—C36—Fe2 | 58.9 (4) |
C2—Fe1—C10—C9 | 168.0 (5) | C27—Fe2—C36—C35 | −154.4 (6) |
C6—Fe1—C10—C9 | 118.2 (4) | C31—Fe2—C36—C35 | 167.3 (3) |
C1—Fe1—C10—C9 | −160.0 (3) | C34—Fe2—C36—C35 | −37.5 (4) |
C5—Fe1—C10—C9 | −116.9 (3) | C33—Fe2—C36—C35 | −82.0 (4) |
C4—Fe1—C10—C9 | −76.1 (3) | C32—Fe2—C36—C35 | −120.5 (5) |
C3—Fe1—C10—C9 | −44.7 (7) | C29—Fe2—C36—C35 | 82.4 (4) |
C8—Fe1—C10—C9 | 37.3 (3) | C30—Fe2—C36—C35 | 125.5 (4) |
C7—Fe1—C10—C9 | 80.7 (3) | C28—Fe2—C36—C35 | 46.4 (6) |
C2—Fe1—C10—C6 | 49.8 (6) | C27—Fe2—C36—C32 | −33.9 (8) |
C1—Fe1—C10—C6 | 81.8 (4) | C31—Fe2—C36—C32 | −72.2 (4) |
C5—Fe1—C10—C6 | 124.9 (3) | C34—Fe2—C36—C32 | 83.0 (4) |
C4—Fe1—C10—C6 | 165.7 (3) | C33—Fe2—C36—C32 | 38.5 (4) |
C3—Fe1—C10—C6 | −162.9 (6) | C29—Fe2—C36—C32 | −157.0 (3) |
C8—Fe1—C10—C6 | −80.9 (3) | C30—Fe2—C36—C32 | −114.0 (3) |
C7—Fe1—C10—C6 | −37.5 (3) | C35—Fe2—C36—C32 | 120.5 (5) |
C9—Fe1—C10—C6 | −118.2 (4) | C28—Fe2—C36—C32 | 167.0 (4) |
C2—Fe1—C10—C11 | −71.3 (7) | C35—C36—C32—C33 | −0.2 (6) |
C6—Fe1—C10—C11 | −121.1 (5) | Fe2—C36—C32—C33 | −59.6 (3) |
C1—Fe1—C10—C11 | −39.2 (5) | C35—C36—C32—Fe2 | 59.4 (4) |
C5—Fe1—C10—C11 | 3.8 (4) | C27—Fe2—C32—C36 | 169.1 (3) |
C4—Fe1—C10—C11 | 44.6 (5) | C31—Fe2—C32—C36 | 127.4 (3) |
C3—Fe1—C10—C11 | 76.0 (8) | C34—Fe2—C32—C36 | −80.0 (4) |
C8—Fe1—C10—C11 | 158.0 (4) | C33—Fe2—C32—C36 | −118.0 (5) |
C7—Fe1—C10—C11 | −158.5 (4) | C29—Fe2—C32—C36 | 51.0 (6) |
C9—Fe1—C10—C11 | 120.7 (5) | C30—Fe2—C32—C36 | 84.7 (4) |
N2—N1—C11—C12 | 0.1 (5) | C35—Fe2—C32—C36 | −36.5 (3) |
N2—N1—C11—C10 | −178.2 (4) | C28—Fe2—C32—C36 | −159.1 (7) |
C9—C10—C11—N1 | −8.6 (7) | C27—Fe2—C32—C33 | −72.9 (4) |
C6—C10—C11—N1 | 172.4 (4) | C31—Fe2—C32—C33 | −114.6 (4) |
Fe1—C10—C11—N1 | −98.2 (4) | C34—Fe2—C32—C33 | 38.0 (4) |
C9—C10—C11—C12 | 173.4 (4) | C36—Fe2—C32—C33 | 118.0 (5) |
C6—C10—C11—C12 | −5.5 (7) | C29—Fe2—C32—C33 | 169.0 (5) |
Fe1—C10—C11—C12 | 83.9 (5) | C30—Fe2—C32—C33 | −157.3 (3) |
C8—C7—C6—C10 | 0.0 (6) | C35—Fe2—C32—C33 | 81.5 (4) |
Fe1—C7—C6—C10 | −59.2 (3) | C28—Fe2—C32—C33 | −41.1 (9) |
C8—C7—C6—Fe1 | 59.3 (4) | C36—C32—C33—C34 | 0.6 (6) |
C9—C10—C6—C7 | −0.1 (5) | Fe2—C32—C33—C34 | −59.3 (4) |
C11—C10—C6—C7 | 179.0 (4) | C36—C32—C33—Fe2 | 59.9 (3) |
Fe1—C10—C6—C7 | 59.2 (3) | C27—Fe2—C33—C32 | 126.1 (3) |
C9—C10—C6—Fe1 | −59.4 (3) | C31—Fe2—C33—C32 | 83.4 (4) |
C11—C10—C6—Fe1 | 119.7 (4) | C34—Fe2—C33—C32 | −118.9 (5) |
C2—Fe1—C6—C7 | 81.4 (4) | C36—Fe2—C33—C32 | −38.1 (3) |
C1—Fe1—C6—C7 | 123.4 (3) | C29—Fe2—C33—C32 | −163.0 (7) |
C5—Fe1—C6—C7 | 165.6 (3) | C30—Fe2—C33—C32 | 50.1 (6) |
C4—Fe1—C6—C7 | −162.5 (6) | C35—Fe2—C33—C32 | −81.2 (4) |
C3—Fe1—C6—C7 | 47.6 (7) | C28—Fe2—C33—C32 | 167.0 (3) |
C8—Fe1—C6—C7 | −37.6 (3) | C27—Fe2—C33—C34 | −115.0 (3) |
C9—Fe1—C6—C7 | −81.4 (3) | C31—Fe2—C33—C34 | −157.7 (3) |
C10—Fe1—C6—C7 | −119.8 (4) | C36—Fe2—C33—C34 | 80.8 (4) |
C2—Fe1—C6—C10 | −158.8 (3) | C32—Fe2—C33—C34 | 118.9 (5) |
C1—Fe1—C6—C10 | −116.8 (3) | C29—Fe2—C33—C34 | −44.1 (9) |
C5—Fe1—C6—C10 | −74.6 (4) | C30—Fe2—C33—C34 | 169.1 (4) |
C4—Fe1—C6—C10 | −42.7 (8) | C35—Fe2—C33—C34 | 37.7 (3) |
C3—Fe1—C6—C10 | 167.4 (5) | C28—Fe2—C33—C34 | −74.1 (4) |
C8—Fe1—C6—C10 | 82.2 (3) | C36—C35—C34—C33 | 0.6 (6) |
C7—Fe1—C6—C10 | 119.8 (4) | Fe2—C35—C34—C33 | 59.9 (4) |
C9—Fe1—C6—C10 | 38.4 (3) | C36—C35—C34—Fe2 | −59.2 (4) |
N1—C11—C12—C13 | −0.3 (5) | C32—C33—C34—C35 | −0.7 (6) |
C10—C11—C12—C13 | 177.8 (4) | Fe2—C33—C34—C35 | −60.4 (4) |
C11—C12—C13—N2 | 0.4 (5) | C32—C33—C34—Fe2 | 59.7 (4) |
C11—C12—C13—C14 | 178.4 (5) | C27—Fe2—C34—C35 | −159.1 (3) |
N1—N2—C13—C12 | −0.4 (5) | C31—Fe2—C34—C35 | 167.5 (4) |
C15—N2—C13—C12 | −170.1 (4) | C33—Fe2—C34—C35 | 118.6 (5) |
N1—N2—C13—C14 | −178.5 (4) | C36—Fe2—C34—C35 | 37.1 (3) |
C15—N2—C13—C14 | 11.7 (7) | C32—Fe2—C34—C35 | 80.7 (4) |
N1—N2—C15—O1 | −158.8 (5) | C29—Fe2—C34—C35 | −75.5 (4) |
C13—N2—C15—O1 | 10.2 (8) | C30—Fe2—C34—C35 | −44.2 (9) |
N1—N2—C15—C16 | 18.2 (6) | C28—Fe2—C34—C35 | −115.8 (3) |
C13—N2—C15—C16 | −172.7 (4) | C27—Fe2—C34—C33 | 82.4 (4) |
O1—C15—C16—C21 | 57.0 (7) | C31—Fe2—C34—C33 | 49.0 (6) |
N2—C15—C16—C21 | −119.9 (4) | C36—Fe2—C34—C33 | −81.5 (4) |
O1—C15—C16—C17 | −122.6 (6) | C32—Fe2—C34—C33 | −37.9 (3) |
N2—C15—C16—C17 | 60.5 (6) | C29—Fe2—C34—C33 | 166.0 (3) |
C21—C16—C17—C18 | 0.8 (7) | C30—Fe2—C34—C33 | −162.8 (6) |
C15—C16—C17—C18 | −179.6 (4) | C35—Fe2—C34—C33 | −118.6 (5) |
C16—C17—C18—C19 | 3.6 (7) | C28—Fe2—C34—C33 | 125.6 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
C6—H6···Cg2i | 0.93 | 3.00 | 3.716 (6) | 135 |
Symmetry code: (i) x, y, z+1. |