Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806022495/ac2027sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806022495/ac2027Isup2.hkl |
CCDC reference: 613562
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.007 Å
- R factor = 0.057
- wR factor = 0.156
- Data-to-parameter ratio = 14.5
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C31 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C35 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 PLAT480_ALERT_4_C Long H...A H-Bond Reported H6 .. CG2 .. 2.95 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 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 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
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(C25H19N5O2)] | Z = 2 |
Mr = 663.33 | F(000) = 684 |
Triclinic, P1 | Dx = 1.490 Mg m−3 |
a = 10.483 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 11.850 (2) Å | Cell parameters from 25 reflections |
c = 13.033 (3) Å | θ = 9–15° |
α = 88.76 (3)° | µ = 1.02 mm−1 |
β = 68.75 (3)° | T = 295 K |
γ = 78.92 (3)° | Block, orange–red |
V = 1478.8 (6) Å3 | 0.20 × 0.15 × 0.10 mm |
Enraf–Nonius CAD-4 diffractometer | 4378 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.042 |
Graphite monochromator | θmax = 26.0°, θmin = 1.7° |
ω/2θ scans | h = 0→12 |
Absorption correction: ψ scan via ψ scan (North et al., 1968) | k = −14→14 |
Tmin = 0.822, Tmax = 0.905 | l = −14→16 |
6122 measured reflections | 3 standard reflections every 200 reflections |
5788 independent reflections | intensity decay: none |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.057 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.156 | H-atom parameters constrained |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0937P)2 + 0.1751P] where P = (Fo2 + 2Fc2)/3 |
5788 reflections | (Δ/σ)max = 0.001 |
399 parameters | Δρmax = 1.04 e Å−3 |
2 restraints | Δρmin = −0.97 e Å−3 |
Experimental. IR (KBr): 3101 (m, CH), 1711 (s, O═C), 1589 (m, C═N), 1358 (versus, C–N) cm-1. UV [nm, λmax (ε× 104), in DMF]: 262 (3.80) (B-band), 285 (3.09) (B-band), 365 (0.42) (K-band), 441 (0.16) (CT-band). 1H NMR (600 MHz, CDCl3): δ 7.943–7.949, 7.933–7.935, 7.893–7.915 (1H, t, 1H, d, 1H, t, C5H4N), 6.234 (2H, s, 2CH), 4.555–4.563, 4.208–4.216 (4H, 4H, 2q, 2C5H4), 3.998–4.001 (10H, d, 2C5H5), 2.652 (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 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 | ||
C14 | 0.2552 (4) | 0.8157 (4) | 0.2284 (4) | 0.0704 (13) | |
H14A | 0.2222 | 0.8505 | 0.1731 | 0.106* | |
H14B | 0.2325 | 0.8712 | 0.2880 | 0.106* | |
H14C | 0.2114 | 0.7514 | 0.2557 | 0.106* | |
Fe1 | 0.83716 (5) | 0.57340 (4) | −0.13027 (4) | 0.04117 (17) | |
Fe2 | 0.23152 (5) | 0.95920 (4) | 0.79119 (4) | 0.04264 (17) | |
O1 | 0.3348 (3) | 0.7391 (3) | 0.4146 (3) | 0.0849 (11) | |
O2 | 0.9207 (3) | 0.6412 (3) | 0.4853 (3) | 0.0752 (9) | |
N1 | 0.6290 (3) | 0.6888 (3) | 0.1728 (2) | 0.0448 (7) | |
N2 | 0.4883 (3) | 0.7193 (3) | 0.2387 (3) | 0.0474 (7) | |
N3 | 0.6180 (3) | 0.6712 (3) | 0.4355 (2) | 0.0460 (7) | |
N4 | 0.7167 (3) | 0.7548 (3) | 0.5912 (2) | 0.0450 (7) | |
N5 | 0.5832 (3) | 0.7483 (3) | 0.6603 (2) | 0.0428 (7) | |
C1 | 0.7009 (6) | 0.5168 (4) | −0.1850 (5) | 0.0775 (15) | |
H1 | 0.6274 | 0.5623 | −0.1997 | 0.093* | |
C2 | 0.8383 (6) | 0.4812 (4) | −0.2606 (4) | 0.0732 (14) | |
H2 | 0.8719 | 0.4997 | −0.3340 | 0.088* | |
C3 | 0.9156 (5) | 0.4131 (4) | −0.2058 (4) | 0.0669 (12) | |
H3 | 1.0095 | 0.3785 | −0.2366 | 0.080* | |
C4 | 0.8267 (5) | 0.4060 (4) | −0.0962 (4) | 0.0594 (11) | |
H4 | 0.8513 | 0.3653 | −0.0421 | 0.071* | |
C5 | 0.6947 (5) | 0.4707 (4) | −0.0826 (4) | 0.0660 (12) | |
H5 | 0.6166 | 0.4816 | −0.0177 | 0.079* | |
C7 | 0.9361 (5) | 0.7062 (4) | −0.1902 (4) | 0.0678 (12) | |
H7 | 0.9799 | 0.7197 | −0.2641 | 0.081* | |
C8 | 0.9990 (4) | 0.6409 (4) | −0.1240 (4) | 0.0594 (11) | |
H8 | 1.0922 | 0.6041 | −0.1467 | 0.071* | |
C9 | 0.8975 (4) | 0.6403 (3) | −0.0171 (3) | 0.0463 (8) | |
H9 | 0.9122 | 0.6029 | 0.0424 | 0.056* | |
C10 | 0.7691 (4) | 0.7069 (3) | −0.0165 (3) | 0.0446 (8) | |
C6 | 0.7932 (5) | 0.7485 (3) | −0.1244 (3) | 0.0575 (10) | |
H6 | 0.7274 | 0.7948 | −0.1474 | 0.069* | |
C11 | 0.6359 (4) | 0.7244 (3) | 0.0749 (3) | 0.0433 (8) | |
C12 | 0.5022 (4) | 0.7781 (3) | 0.0760 (4) | 0.0516 (10) | |
H12 | 0.4817 | 0.8096 | 0.0165 | 0.062* | |
C13 | 0.4106 (4) | 0.7748 (3) | 0.1790 (4) | 0.0506 (9) | |
C15 | 0.4494 (4) | 0.6983 (4) | 0.3490 (3) | 0.0561 (10) | |
C16 | 0.5594 (4) | 0.6194 (3) | 0.3799 (3) | 0.0483 (9) | |
C17 | 0.5897 (5) | 0.5024 (4) | 0.3545 (3) | 0.0571 (10) | |
H17 | 0.5451 | 0.4700 | 0.3160 | 0.069* | |
C18 | 0.6886 (5) | 0.4355 (4) | 0.3884 (3) | 0.0607 (11) | |
H18 | 0.7091 | 0.3560 | 0.3758 | 0.073* | |
C19 | 0.7569 (4) | 0.4869 (3) | 0.4409 (3) | 0.0560 (10) | |
H19 | 0.8278 | 0.4437 | 0.4605 | 0.067* | |
C20 | 0.7175 (4) | 0.6039 (3) | 0.4637 (3) | 0.0464 (9) | |
C21 | 0.7949 (4) | 0.6648 (4) | 0.5128 (3) | 0.0516 (9) | |
C22 | 0.8939 (5) | 0.8832 (4) | 0.5484 (4) | 0.0669 (12) | |
H22A | 0.9653 | 0.8340 | 0.5675 | 0.100* | |
H22B | 0.8917 | 0.9620 | 0.5658 | 0.100* | |
H22C | 0.9138 | 0.8727 | 0.4710 | 0.100* | |
C23 | 0.7559 (4) | 0.8534 (3) | 0.6121 (3) | 0.0481 (9) | |
C24 | 0.6446 (4) | 0.9111 (3) | 0.6960 (3) | 0.0500 (9) | |
H24 | 0.6373 | 0.9820 | 0.7291 | 0.060* | |
C25 | 0.5415 (4) | 0.8430 (3) | 0.7238 (3) | 0.0404 (8) | |
C26 | 0.4042 (4) | 0.8679 (3) | 0.8117 (3) | 0.0405 (8) | |
C30 | 0.3485 (4) | 0.9681 (3) | 0.8836 (3) | 0.0521 (9) | |
H30 | 0.3952 | 1.0269 | 0.8848 | 0.062* | |
C29 | 0.2113 (5) | 0.9637 (4) | 0.9527 (3) | 0.0567 (10) | |
H29 | 0.1514 | 1.0190 | 1.0071 | 0.068* | |
C28 | 0.1804 (4) | 0.8605 (4) | 0.9249 (3) | 0.0556 (10) | |
H28 | 0.0964 | 0.8358 | 0.9581 | 0.067* | |
C27 | 0.2987 (4) | 0.8009 (3) | 0.8380 (3) | 0.0457 (8) | |
H27 | 0.3062 | 0.7305 | 0.8040 | 0.055* | |
C32 | 0.1941 (7) | 0.9366 (5) | 0.6522 (4) | 0.0815 (17) | |
H32 | 0.2098 | 0.8661 | 0.6153 | 0.098* | |
C31 | 0.2908 (5) | 1.0078 (7) | 0.6342 (4) | 0.100 (2) | |
H31 | 0.3816 | 0.9941 | 0.5828 | 0.119* | |
C35 | 0.2243 (7) | 1.1058 (5) | 0.7096 (6) | 0.0900 (19) | |
H35 | 0.2637 | 1.1674 | 0.7175 | 0.108* | |
C34 | 0.0900 (5) | 1.0910 (4) | 0.7684 (4) | 0.0689 (13) | |
H34 | 0.0223 | 1.1423 | 0.8228 | 0.083* | |
C33 | 0.0719 (5) | 0.9881 (4) | 0.7336 (4) | 0.0662 (12) | |
H33 | −0.0095 | 0.9587 | 0.7608 | 0.079* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C14 | 0.041 (2) | 0.062 (3) | 0.108 (4) | 0.004 (2) | −0.034 (3) | −0.017 (3) |
Fe1 | 0.0373 (3) | 0.0424 (3) | 0.0412 (3) | −0.0071 (2) | −0.0120 (2) | 0.0066 (2) |
Fe2 | 0.0370 (3) | 0.0383 (3) | 0.0467 (3) | −0.0012 (2) | −0.0117 (2) | 0.0072 (2) |
O1 | 0.0473 (18) | 0.109 (3) | 0.066 (2) | 0.0183 (18) | 0.0011 (15) | −0.0087 (18) |
O2 | 0.0328 (16) | 0.091 (2) | 0.087 (2) | 0.0019 (15) | −0.0108 (15) | −0.0089 (18) |
N1 | 0.0312 (15) | 0.0515 (18) | 0.0469 (17) | −0.0004 (13) | −0.0122 (13) | −0.0043 (14) |
N2 | 0.0334 (16) | 0.0513 (18) | 0.0534 (18) | 0.0012 (14) | −0.0150 (14) | −0.0090 (14) |
N3 | 0.0342 (16) | 0.0476 (18) | 0.0471 (17) | −0.0078 (13) | −0.0044 (13) | 0.0041 (14) |
N4 | 0.0301 (15) | 0.0503 (18) | 0.0518 (17) | −0.0084 (13) | −0.0116 (13) | 0.0046 (14) |
N5 | 0.0281 (14) | 0.0426 (17) | 0.0517 (17) | −0.0075 (12) | −0.0075 (13) | 0.0034 (13) |
C1 | 0.073 (3) | 0.066 (3) | 0.115 (4) | −0.005 (3) | −0.064 (3) | −0.004 (3) |
C2 | 0.104 (4) | 0.065 (3) | 0.053 (3) | −0.015 (3) | −0.032 (3) | −0.009 (2) |
C3 | 0.057 (3) | 0.049 (2) | 0.079 (3) | −0.001 (2) | −0.011 (2) | −0.005 (2) |
C4 | 0.064 (3) | 0.046 (2) | 0.074 (3) | −0.018 (2) | −0.030 (2) | 0.013 (2) |
C5 | 0.043 (2) | 0.072 (3) | 0.081 (3) | −0.026 (2) | −0.012 (2) | −0.008 (2) |
C7 | 0.079 (3) | 0.060 (3) | 0.059 (3) | −0.030 (2) | −0.011 (2) | 0.019 (2) |
C8 | 0.043 (2) | 0.068 (3) | 0.066 (3) | −0.022 (2) | −0.013 (2) | 0.012 (2) |
C9 | 0.045 (2) | 0.048 (2) | 0.052 (2) | −0.0128 (17) | −0.0228 (18) | 0.0074 (16) |
C10 | 0.047 (2) | 0.0377 (19) | 0.049 (2) | −0.0075 (16) | −0.0180 (17) | 0.0050 (15) |
C6 | 0.072 (3) | 0.042 (2) | 0.060 (2) | −0.008 (2) | −0.028 (2) | 0.0160 (18) |
C11 | 0.045 (2) | 0.0351 (18) | 0.050 (2) | 0.0009 (15) | −0.0225 (17) | −0.0047 (15) |
C12 | 0.054 (2) | 0.043 (2) | 0.064 (2) | 0.0021 (17) | −0.036 (2) | −0.0019 (18) |
C13 | 0.040 (2) | 0.040 (2) | 0.075 (3) | 0.0019 (16) | −0.030 (2) | −0.0123 (18) |
C15 | 0.042 (2) | 0.060 (3) | 0.061 (2) | −0.0048 (19) | −0.0130 (19) | −0.009 (2) |
C16 | 0.040 (2) | 0.051 (2) | 0.0411 (19) | −0.0044 (17) | −0.0025 (16) | −0.0016 (16) |
C17 | 0.058 (3) | 0.055 (2) | 0.049 (2) | −0.009 (2) | −0.0090 (19) | −0.0088 (18) |
C18 | 0.066 (3) | 0.045 (2) | 0.054 (2) | −0.001 (2) | −0.006 (2) | −0.0055 (18) |
C19 | 0.047 (2) | 0.050 (2) | 0.052 (2) | 0.0047 (18) | −0.0029 (18) | 0.0007 (18) |
C20 | 0.0351 (19) | 0.051 (2) | 0.0425 (19) | −0.0071 (16) | −0.0020 (15) | 0.0004 (16) |
C21 | 0.038 (2) | 0.055 (2) | 0.053 (2) | −0.0051 (17) | −0.0087 (17) | 0.0079 (18) |
C22 | 0.052 (3) | 0.087 (3) | 0.071 (3) | −0.038 (2) | −0.022 (2) | 0.023 (2) |
C23 | 0.043 (2) | 0.057 (2) | 0.054 (2) | −0.0220 (18) | −0.0243 (18) | 0.0158 (18) |
C24 | 0.055 (2) | 0.048 (2) | 0.054 (2) | −0.0173 (18) | −0.0241 (19) | 0.0044 (17) |
C25 | 0.0381 (19) | 0.0371 (18) | 0.0485 (19) | −0.0074 (15) | −0.0191 (16) | 0.0090 (15) |
C26 | 0.0399 (19) | 0.0378 (18) | 0.0426 (18) | −0.0016 (15) | −0.0169 (16) | 0.0029 (14) |
C30 | 0.062 (3) | 0.040 (2) | 0.056 (2) | −0.0012 (18) | −0.028 (2) | −0.0066 (17) |
C29 | 0.057 (3) | 0.057 (3) | 0.041 (2) | 0.006 (2) | −0.0080 (18) | −0.0045 (17) |
C28 | 0.048 (2) | 0.055 (2) | 0.046 (2) | 0.0008 (18) | −0.0022 (17) | 0.0135 (18) |
C27 | 0.047 (2) | 0.0369 (19) | 0.045 (2) | −0.0043 (16) | −0.0100 (16) | 0.0088 (15) |
C32 | 0.101 (4) | 0.080 (3) | 0.060 (3) | 0.024 (3) | −0.045 (3) | −0.006 (3) |
C31 | 0.044 (3) | 0.175 (7) | 0.062 (3) | −0.002 (4) | −0.012 (2) | 0.058 (4) |
C35 | 0.096 (4) | 0.079 (4) | 0.128 (5) | −0.045 (3) | −0.070 (4) | 0.067 (4) |
C34 | 0.062 (3) | 0.055 (3) | 0.086 (3) | 0.010 (2) | −0.034 (3) | 0.008 (2) |
C33 | 0.058 (3) | 0.066 (3) | 0.084 (3) | −0.012 (2) | −0.038 (3) | 0.016 (2) |
Fe1—C5 | 2.022 (4) | C13—C14 | 1.502 (5) |
Fe1—C10 | 2.028 (4) | C14—H14A | 0.9600 |
Fe1—C9 | 2.031 (4) | C14—H14B | 0.9600 |
Fe1—C1 | 2.031 (5) | C14—H14C | 0.9600 |
Fe1—C6 | 2.034 (4) | C15—C16 | 1.508 (6) |
Fe1—C2 | 2.034 (4) | C16—C17 | 1.381 (6) |
Fe1—C3 | 2.036 (4) | C17—C18 | 1.377 (6) |
Fe1—C8 | 2.037 (4) | C17—H17 | 0.9300 |
Fe1—C7 | 2.037 (4) | C18—C19 | 1.376 (6) |
Fe1—C4 | 2.038 (4) | C18—H18 | 0.9300 |
Fe2—C31 | 2.017 (5) | C19—C20 | 1.374 (5) |
Fe2—C32 | 2.020 (5) | C19—H19 | 0.9300 |
Fe2—C35 | 2.020 (4) | N3—C16 | 1.328 (5) |
Fe2—C30 | 2.023 (4) | N3—C20 | 1.344 (5) |
Fe2—C26 | 2.026 (3) | O2—C21 | 1.210 (5) |
Fe2—C34 | 2.034 (4) | N4—N5 | 1.379 (4) |
Fe2—C27 | 2.035 (4) | N4—C21 | 1.399 (5) |
Fe2—C29 | 2.039 (4) | N4—C23 | 1.375 (5) |
Fe2—C33 | 2.039 (4) | N5—C25 | 1.314 (5) |
Fe2—C28 | 2.041 (4) | C20—C21 | 1.486 (6) |
O1—C15 | 1.208 (5) | C22—C23 | 1.490 (5) |
N1—N2 | 1.390 (4) | C22—H22A | 0.9600 |
N1—C11 | 1.317 (5) | C22—H22B | 0.9600 |
N2—C13 | 1.390 (5) | C22—H22C | 0.9600 |
N2—C15 | 1.376 (5) | C23—C24 | 1.351 (6) |
C1—C2 | 1.406 (7) | C24—C25 | 1.410 (5) |
C1—C5 | 1.415 (7) | C24—H24 | 0.9300 |
C1—H1 | 0.9300 | C25—C26 | 1.459 (5) |
C2—C3 | 1.400 (6) | C26—C30 | 1.419 (5) |
C2—H2 | 0.9300 | C26—C27 | 1.422 (5) |
C3—C4 | 1.406 (6) | C30—C29 | 1.403 (6) |
C3—H3 | 0.9300 | C30—H30 | 0.9300 |
C4—C5 | 1.398 (6) | C29—C28 | 1.410 (6) |
C4—H4 | 0.9300 | C29—H29 | 0.9300 |
C5—H5 | 0.9300 | C28—C27 | 1.414 (5) |
C7—C8 | 1.402 (6) | C28—H28 | 0.9300 |
C7—C6 | 1.425 (6) | C27—H27 | 0.9300 |
C7—H7 | 0.9300 | C32—C33 | 1.372 (7) |
C8—C9 | 1.416 (6) | C32—C31 | 1.393 (8) |
C8—H8 | 0.9300 | C32—H32 | 0.9300 |
C9—C10 | 1.421 (5) | C31—C35 | 1.428 (9) |
C9—H9 | 0.9300 | C31—H31 | 0.9300 |
C10—C6 | 1.429 (5) | C35—C34 | 1.381 (7) |
C10—C11 | 1.452 (5) | C35—H35 | 0.9300 |
C6—H6 | 0.9300 | C34—C33 | 1.378 (7) |
C11—C12 | 1.418 (5) | C34—H34 | 0.9300 |
C12—C13 | 1.343 (6) | C33—H33 | 0.9300 |
C12—H12 | 0.9300 | ||
C13—C14—H14A | 109.5 | C8—C7—C6 | 108.0 (4) |
C13—C14—H14B | 109.5 | C8—C7—Fe1 | 69.9 (2) |
H14A—C14—H14B | 109.5 | C6—C7—Fe1 | 69.4 (2) |
C13—C14—H14C | 109.5 | C8—C7—H7 | 126.0 |
H14A—C14—H14C | 109.5 | C6—C7—H7 | 126.0 |
H14B—C14—H14C | 109.5 | Fe1—C7—H7 | 126.3 |
C5—Fe1—C10 | 107.14 (17) | C7—C8—C9 | 108.8 (4) |
C5—Fe1—C9 | 119.98 (18) | C7—C8—Fe1 | 69.9 (3) |
C10—Fe1—C9 | 40.99 (15) | C9—C8—Fe1 | 69.4 (2) |
C5—Fe1—C1 | 40.9 (2) | C7—C8—H8 | 125.6 |
C10—Fe1—C1 | 120.21 (19) | C9—C8—H8 | 125.6 |
C9—Fe1—C1 | 155.3 (2) | Fe1—C8—H8 | 126.7 |
C5—Fe1—C6 | 125.62 (19) | C8—C9—C10 | 107.9 (3) |
C10—Fe1—C6 | 41.19 (15) | C8—C9—Fe1 | 69.9 (2) |
C9—Fe1—C6 | 68.90 (16) | C10—C9—Fe1 | 69.4 (2) |
C1—Fe1—C6 | 107.65 (19) | C8—C9—H9 | 126.1 |
C5—Fe1—C2 | 68.3 (2) | C10—C9—H9 | 126.1 |
C10—Fe1—C2 | 155.35 (19) | Fe1—C9—H9 | 126.3 |
C9—Fe1—C2 | 162.6 (2) | C9—C10—C6 | 107.6 (3) |
C1—Fe1—C2 | 40.5 (2) | C9—C10—C11 | 126.3 (3) |
C6—Fe1—C2 | 120.42 (19) | C6—C10—C11 | 126.0 (4) |
C5—Fe1—C3 | 67.98 (19) | C9—C10—Fe1 | 69.6 (2) |
C10—Fe1—C3 | 162.56 (18) | C6—C10—Fe1 | 69.6 (2) |
C9—Fe1—C3 | 125.60 (18) | C11—C10—Fe1 | 123.6 (3) |
C1—Fe1—C3 | 67.9 (2) | C7—C6—C10 | 107.7 (4) |
C6—Fe1—C3 | 155.20 (19) | C7—C6—Fe1 | 69.6 (2) |
C2—Fe1—C3 | 40.24 (19) | C10—C6—Fe1 | 69.2 (2) |
C5—Fe1—C8 | 155.10 (19) | C7—C6—H6 | 126.1 |
C10—Fe1—C8 | 68.68 (17) | C10—C6—H6 | 126.1 |
C9—Fe1—C8 | 40.73 (16) | Fe1—C6—H6 | 126.6 |
C1—Fe1—C8 | 162.7 (2) | N1—C11—C12 | 111.2 (3) |
C6—Fe1—C8 | 68.35 (19) | N1—C11—C10 | 120.2 (3) |
C2—Fe1—C8 | 125.8 (2) | C12—C11—C10 | 128.6 (4) |
C3—Fe1—C8 | 108.3 (2) | C13—C12—C11 | 107.2 (3) |
C5—Fe1—C7 | 163.3 (2) | C13—C12—H12 | 126.4 |
C10—Fe1—C7 | 69.06 (17) | C11—C12—H12 | 126.4 |
C9—Fe1—C7 | 68.55 (17) | C12—C13—N2 | 105.8 (3) |
C1—Fe1—C7 | 125.8 (2) | C12—C13—C14 | 131.2 (4) |
C6—Fe1—C7 | 40.97 (18) | N2—C13—C14 | 122.9 (4) |
C2—Fe1—C7 | 107.9 (2) | O1—C15—N2 | 121.9 (4) |
C3—Fe1—C7 | 120.5 (2) | O1—C15—C16 | 123.3 (4) |
C8—Fe1—C7 | 40.24 (18) | N2—C15—C16 | 114.8 (3) |
C5—Fe1—C4 | 40.26 (18) | N3—C16—C17 | 124.5 (4) |
C10—Fe1—C4 | 125.26 (17) | N3—C16—C15 | 114.6 (3) |
C9—Fe1—C4 | 107.67 (17) | C17—C16—C15 | 120.9 (4) |
C1—Fe1—C4 | 67.98 (19) | C18—C17—C16 | 117.4 (4) |
C6—Fe1—C4 | 162.76 (19) | C18—C17—H17 | 121.3 |
C2—Fe1—C4 | 67.88 (19) | C16—C17—H17 | 121.3 |
C3—Fe1—C4 | 40.36 (18) | C19—C18—C17 | 119.7 (4) |
C8—Fe1—C4 | 120.82 (19) | C19—C18—H18 | 120.1 |
C7—Fe1—C4 | 155.1 (2) | C17—C18—H18 | 120.1 |
C31—Fe2—C32 | 40.4 (2) | C20—C19—C18 | 118.2 (4) |
C31—Fe2—C35 | 41.4 (3) | C20—C19—H19 | 120.9 |
C32—Fe2—C35 | 68.4 (3) | C18—C19—H19 | 120.9 |
C31—Fe2—C30 | 121.3 (2) | N3—C20—C19 | 123.6 (4) |
C32—Fe2—C30 | 156.6 (2) | N3—C20—C21 | 115.9 (3) |
C35—Fe2—C30 | 107.8 (2) | C19—C20—C21 | 120.3 (4) |
C31—Fe2—C26 | 107.15 (18) | O2—C21—N4 | 120.1 (4) |
C32—Fe2—C26 | 120.90 (18) | O2—C21—C20 | 122.6 (4) |
C35—Fe2—C26 | 125.1 (2) | N4—C21—C20 | 117.2 (3) |
C30—Fe2—C26 | 41.02 (14) | C23—C22—H22A | 109.5 |
C31—Fe2—C34 | 67.5 (2) | C23—C22—H22B | 109.5 |
C32—Fe2—C34 | 66.8 (2) | H22A—C22—H22B | 109.5 |
C35—Fe2—C34 | 39.8 (2) | C23—C22—H22C | 109.5 |
C30—Fe2—C34 | 125.96 (19) | H22A—C22—H22C | 109.5 |
C26—Fe2—C34 | 162.30 (18) | H22B—C22—H22C | 109.5 |
C31—Fe2—C27 | 124.6 (2) | C24—C23—N4 | 105.2 (3) |
C32—Fe2—C27 | 107.74 (19) | C24—C23—C22 | 131.1 (4) |
C35—Fe2—C27 | 162.5 (2) | N4—C23—C22 | 123.6 (4) |
C30—Fe2—C27 | 68.56 (16) | C23—C24—C25 | 106.8 (3) |
C26—Fe2—C27 | 41.00 (15) | C23—C24—H24 | 126.6 |
C34—Fe2—C27 | 155.97 (19) | C25—C24—H24 | 126.6 |
C31—Fe2—C29 | 156.4 (3) | N5—C25—C24 | 111.7 (3) |
C32—Fe2—C29 | 161.7 (2) | N5—C25—C26 | 121.2 (3) |
C35—Fe2—C29 | 120.7 (2) | C24—C25—C26 | 127.0 (3) |
C30—Fe2—C29 | 40.42 (17) | C30—C26—C27 | 107.1 (3) |
C26—Fe2—C29 | 68.77 (16) | C30—C26—C25 | 125.7 (3) |
C34—Fe2—C29 | 108.93 (19) | C27—C26—C25 | 127.1 (3) |
C27—Fe2—C29 | 68.46 (16) | C30—C26—Fe2 | 69.4 (2) |
C31—Fe2—C33 | 67.2 (2) | C27—C26—Fe2 | 69.8 (2) |
C32—Fe2—C33 | 39.5 (2) | C25—C26—Fe2 | 123.4 (2) |
C35—Fe2—C33 | 67.4 (2) | C29—C30—C26 | 108.9 (4) |
C30—Fe2—C33 | 162.28 (18) | C29—C30—Fe2 | 70.4 (2) |
C26—Fe2—C33 | 155.81 (17) | C26—C30—Fe2 | 69.6 (2) |
C34—Fe2—C33 | 39.56 (19) | C29—C30—H30 | 125.6 |
C27—Fe2—C33 | 121.30 (18) | C26—C30—H30 | 125.6 |
C29—Fe2—C33 | 125.96 (19) | Fe2—C30—H30 | 126.0 |
C31—Fe2—C28 | 161.6 (3) | C30—C29—C28 | 107.7 (3) |
C32—Fe2—C28 | 125.2 (2) | C30—C29—Fe2 | 69.2 (2) |
C35—Fe2—C28 | 155.6 (3) | C28—C29—Fe2 | 69.9 (2) |
C30—Fe2—C28 | 68.00 (18) | C30—C29—H29 | 126.1 |
C26—Fe2—C28 | 68.59 (16) | C28—C29—H29 | 126.1 |
C34—Fe2—C28 | 121.83 (19) | Fe2—C29—H29 | 126.4 |
C27—Fe2—C28 | 40.59 (15) | C29—C28—C27 | 108.4 (4) |
C29—Fe2—C28 | 40.45 (18) | C29—C28—Fe2 | 69.7 (2) |
C33—Fe2—C28 | 108.92 (19) | C27—C28—Fe2 | 69.4 (2) |
C11—N1—N2 | 104.6 (3) | C29—C28—H28 | 125.8 |
C15—N2—C13 | 130.7 (3) | C27—C28—H28 | 125.8 |
C15—N2—N1 | 118.0 (3) | Fe2—C28—H28 | 126.7 |
C13—N2—N1 | 111.1 (3) | C28—C27—C26 | 107.8 (4) |
C16—N3—C20 | 116.4 (3) | C28—C27—Fe2 | 70.0 (2) |
C23—N4—N5 | 112.4 (3) | C26—C27—Fe2 | 69.2 (2) |
C23—N4—C21 | 128.3 (3) | C28—C27—H27 | 126.1 |
N5—N4—C21 | 119.3 (3) | C26—C27—H27 | 126.1 |
C25—N5—N4 | 103.9 (3) | Fe2—C27—H27 | 126.4 |
C2—C1—C5 | 107.7 (4) | C33—C32—C31 | 108.5 (5) |
C2—C1—Fe1 | 69.9 (3) | C33—C32—Fe2 | 71.0 (3) |
C5—C1—Fe1 | 69.2 (2) | C31—C32—Fe2 | 69.7 (3) |
C2—C1—H1 | 126.2 | C33—C32—H32 | 125.7 |
C5—C1—H1 | 126.2 | C31—C32—H32 | 125.7 |
Fe1—C1—H1 | 126.3 | Fe2—C32—H32 | 125.1 |
C3—C2—C1 | 108.0 (4) | C32—C31—C35 | 107.1 (5) |
C3—C2—Fe1 | 70.0 (3) | C32—C31—Fe2 | 69.9 (3) |
C1—C2—Fe1 | 69.7 (3) | C35—C31—Fe2 | 69.4 (3) |
C3—C2—H2 | 126.0 | C32—C31—H31 | 126.4 |
C1—C2—H2 | 126.0 | C35—C31—H31 | 126.4 |
Fe1—C2—H2 | 126.0 | Fe2—C31—H31 | 125.8 |
C2—C3—C4 | 108.3 (4) | C34—C35—C31 | 106.5 (5) |
C2—C3—Fe1 | 69.8 (3) | C34—C35—Fe2 | 70.6 (3) |
C4—C3—Fe1 | 69.9 (2) | C31—C35—Fe2 | 69.1 (3) |
C2—C3—H3 | 125.9 | C34—C35—H35 | 126.7 |
C4—C3—H3 | 125.9 | C31—C35—H35 | 126.7 |
Fe1—C3—H3 | 126.0 | Fe2—C35—H35 | 125.1 |
C5—C4—C3 | 108.1 (4) | C33—C34—C35 | 109.3 (5) |
C5—C4—Fe1 | 69.2 (2) | C33—C34—Fe2 | 70.4 (2) |
C3—C4—Fe1 | 69.7 (2) | C35—C34—Fe2 | 69.6 (3) |
C5—C4—H4 | 126.0 | C33—C34—H34 | 125.3 |
C3—C4—H4 | 126.0 | C35—C34—H34 | 125.3 |
Fe1—C4—H4 | 126.6 | Fe2—C34—H34 | 126.3 |
C4—C5—C1 | 108.0 (4) | C32—C33—C34 | 108.5 (5) |
C4—C5—Fe1 | 70.5 (2) | C32—C33—Fe2 | 69.5 (3) |
C1—C5—Fe1 | 69.9 (3) | C34—C33—Fe2 | 70.0 (3) |
C4—C5—H5 | 126.0 | C32—C33—H33 | 125.8 |
C1—C5—H5 | 126.0 | C34—C33—H33 | 125.8 |
Fe1—C5—H5 | 125.2 | Fe2—C33—H33 | 126.3 |
C11—N1—N2—C15 | −176.5 (3) | C15—C16—C17—C18 | −178.1 (4) |
C11—N1—N2—C13 | −0.5 (4) | C16—C17—C18—C19 | −2.8 (6) |
C23—N4—N5—C25 | −0.4 (4) | C17—C18—C19—C20 | 3.8 (6) |
C21—N4—N5—C25 | 178.6 (3) | C16—N3—C20—C19 | −1.9 (5) |
C5—Fe1—C1—C2 | −119.0 (4) | C16—N3—C20—C21 | 172.4 (3) |
C10—Fe1—C1—C2 | 159.7 (3) | C18—C19—C20—N3 | −1.4 (6) |
C9—Fe1—C1—C2 | −165.8 (4) | C18—C19—C20—C21 | −175.5 (4) |
C6—Fe1—C1—C2 | 116.5 (3) | C23—N4—C21—O2 | 30.2 (6) |
C3—Fe1—C1—C2 | −37.6 (3) | N5—N4—C21—O2 | −148.6 (4) |
C8—Fe1—C1—C2 | 42.7 (7) | C23—N4—C21—C20 | −147.8 (4) |
C7—Fe1—C1—C2 | 74.9 (4) | N5—N4—C21—C20 | 33.4 (5) |
C4—Fe1—C1—C2 | −81.3 (3) | N3—C20—C21—O2 | −134.9 (4) |
C10—Fe1—C1—C5 | −81.3 (3) | C19—C20—C21—O2 | 39.6 (6) |
C9—Fe1—C1—C5 | −46.8 (5) | N3—C20—C21—N4 | 43.1 (5) |
C6—Fe1—C1—C5 | −124.5 (3) | C19—C20—C21—N4 | −142.4 (4) |
C2—Fe1—C1—C5 | 119.0 (4) | N5—N4—C23—C24 | −0.3 (4) |
C3—Fe1—C1—C5 | 81.5 (3) | C21—N4—C23—C24 | −179.1 (3) |
C8—Fe1—C1—C5 | 161.8 (6) | N5—N4—C23—C22 | −179.0 (3) |
C7—Fe1—C1—C5 | −166.1 (3) | C21—N4—C23—C22 | 2.2 (6) |
C4—Fe1—C1—C5 | 37.8 (3) | N4—C23—C24—C25 | 0.7 (4) |
C5—C1—C2—C3 | 0.6 (5) | C22—C23—C24—C25 | 179.3 (4) |
Fe1—C1—C2—C3 | 59.7 (3) | N4—N5—C25—C24 | 0.8 (4) |
C5—C1—C2—Fe1 | −59.1 (3) | N4—N5—C25—C26 | −178.4 (3) |
C5—Fe1—C2—C3 | −81.1 (3) | C23—C24—C25—N5 | −1.0 (4) |
C10—Fe1—C2—C3 | −165.0 (4) | C23—C24—C25—C26 | 178.1 (3) |
C9—Fe1—C2—C3 | 40.9 (7) | N5—C25—C26—C30 | −179.1 (3) |
C1—Fe1—C2—C3 | −119.1 (4) | C24—C25—C26—C30 | 1.8 (6) |
C6—Fe1—C2—C3 | 159.3 (3) | N5—C25—C26—C27 | −2.7 (5) |
C8—Fe1—C2—C3 | 75.3 (3) | C24—C25—C26—C27 | 178.2 (3) |
C7—Fe1—C2—C3 | 116.3 (3) | N5—C25—C26—Fe2 | −91.6 (4) |
C4—Fe1—C2—C3 | −37.5 (3) | C24—C25—C26—Fe2 | 89.3 (4) |
C5—Fe1—C2—C1 | 38.0 (3) | C31—Fe2—C26—C30 | 118.3 (3) |
C10—Fe1—C2—C1 | −45.9 (6) | C32—Fe2—C26—C30 | 160.2 (3) |
C9—Fe1—C2—C1 | 160.0 (5) | C35—Fe2—C26—C30 | 76.2 (4) |
C6—Fe1—C2—C1 | −81.6 (3) | C34—Fe2—C26—C30 | 48.8 (7) |
C3—Fe1—C2—C1 | 119.1 (4) | C27—Fe2—C26—C30 | −118.3 (3) |
C8—Fe1—C2—C1 | −165.6 (3) | C29—Fe2—C26—C30 | −37.1 (2) |
C7—Fe1—C2—C1 | −124.7 (3) | C33—Fe2—C26—C30 | −169.3 (4) |
C4—Fe1—C2—C1 | 81.5 (3) | C28—Fe2—C26—C30 | −80.7 (3) |
C1—C2—C3—C4 | 0.0 (5) | C31—Fe2—C26—C27 | −123.4 (3) |
Fe1—C2—C3—C4 | 59.5 (3) | C32—Fe2—C26—C27 | −81.5 (3) |
C1—C2—C3—Fe1 | −59.5 (3) | C35—Fe2—C26—C27 | −165.5 (3) |
C5—Fe1—C3—C2 | 82.0 (3) | C30—Fe2—C26—C27 | 118.3 (3) |
C10—Fe1—C3—C2 | 158.9 (5) | C34—Fe2—C26—C27 | 167.0 (5) |
C9—Fe1—C3—C2 | −166.1 (3) | C29—Fe2—C26—C27 | 81.2 (2) |
C1—Fe1—C3—C2 | 37.8 (3) | C33—Fe2—C26—C27 | −51.1 (5) |
C6—Fe1—C3—C2 | −46.5 (6) | C28—Fe2—C26—C27 | 37.6 (2) |
C8—Fe1—C3—C2 | −124.2 (3) | C31—Fe2—C26—C25 | −1.6 (4) |
C7—Fe1—C3—C2 | −81.8 (4) | C32—Fe2—C26—C25 | 40.3 (4) |
C4—Fe1—C3—C2 | 119.3 (4) | C35—Fe2—C26—C25 | −43.7 (4) |
C5—Fe1—C3—C4 | −37.3 (3) | C30—Fe2—C26—C25 | −119.9 (4) |
C10—Fe1—C3—C4 | 39.6 (7) | C34—Fe2—C26—C25 | −71.2 (7) |
C9—Fe1—C3—C4 | 74.6 (3) | C27—Fe2—C26—C25 | 121.8 (4) |
C1—Fe1—C3—C4 | −81.6 (3) | C29—Fe2—C26—C25 | −157.0 (3) |
C6—Fe1—C3—C4 | −165.8 (4) | C33—Fe2—C26—C25 | 70.7 (5) |
C2—Fe1—C3—C4 | −119.3 (4) | C28—Fe2—C26—C25 | 159.4 (3) |
C8—Fe1—C3—C4 | 116.4 (3) | C27—C26—C30—C29 | −0.3 (4) |
C7—Fe1—C3—C4 | 158.8 (3) | C25—C26—C30—C29 | 176.7 (3) |
C2—C3—C4—C5 | −0.6 (5) | Fe2—C26—C30—C29 | 59.6 (3) |
Fe1—C3—C4—C5 | 58.8 (3) | C27—C26—C30—Fe2 | −59.9 (2) |
C2—C3—C4—Fe1 | −59.5 (3) | C25—C26—C30—Fe2 | 117.0 (3) |
C10—Fe1—C4—C5 | 74.0 (3) | C31—Fe2—C30—C29 | 160.1 (3) |
C9—Fe1—C4—C5 | 115.8 (3) | C32—Fe2—C30—C29 | −166.8 (5) |
C1—Fe1—C4—C5 | −38.3 (3) | C35—Fe2—C30—C29 | 116.7 (3) |
C6—Fe1—C4—C5 | 40.2 (7) | C26—Fe2—C30—C29 | −119.9 (3) |
C2—Fe1—C4—C5 | −82.1 (3) | C34—Fe2—C30—C29 | 76.5 (3) |
C3—Fe1—C4—C5 | −119.6 (4) | C27—Fe2—C30—C29 | −81.5 (3) |
C8—Fe1—C4—C5 | 158.4 (3) | C33—Fe2—C30—C29 | 45.7 (7) |
C7—Fe1—C4—C5 | −167.2 (4) | C28—Fe2—C30—C29 | −37.7 (2) |
C5—Fe1—C4—C3 | 119.6 (4) | C31—Fe2—C30—C26 | −80.0 (4) |
C10—Fe1—C4—C3 | −166.5 (3) | C32—Fe2—C30—C26 | −46.9 (6) |
C9—Fe1—C4—C3 | −124.6 (3) | C35—Fe2—C30—C26 | −123.4 (3) |
C1—Fe1—C4—C3 | 81.3 (3) | C34—Fe2—C30—C26 | −163.6 (2) |
C6—Fe1—C4—C3 | 159.7 (5) | C27—Fe2—C30—C26 | 38.4 (2) |
C2—Fe1—C4—C3 | 37.4 (3) | C29—Fe2—C30—C26 | 119.9 (3) |
C8—Fe1—C4—C3 | −82.0 (3) | C33—Fe2—C30—C26 | 165.6 (5) |
C7—Fe1—C4—C3 | −47.6 (5) | C28—Fe2—C30—C26 | 82.2 (2) |
C3—C4—C5—C1 | 1.0 (5) | C26—C30—C29—C28 | 0.3 (4) |
Fe1—C4—C5—C1 | 60.1 (3) | Fe2—C30—C29—C28 | 59.5 (3) |
C3—C4—C5—Fe1 | −59.1 (3) | C26—C30—C29—Fe2 | −59.2 (3) |
C2—C1—C5—C4 | −1.0 (5) | C31—Fe2—C29—C30 | −46.7 (6) |
Fe1—C1—C5—C4 | −60.5 (3) | C32—Fe2—C29—C30 | 163.1 (5) |
C2—C1—C5—Fe1 | 59.5 (3) | C35—Fe2—C29—C30 | −81.5 (3) |
C10—Fe1—C5—C4 | −124.8 (3) | C26—Fe2—C29—C30 | 37.6 (2) |
C9—Fe1—C5—C4 | −82.0 (3) | C34—Fe2—C29—C30 | −123.7 (3) |
C1—Fe1—C5—C4 | 118.6 (4) | C27—Fe2—C29—C30 | 81.8 (2) |
C6—Fe1—C5—C4 | −166.4 (3) | C33—Fe2—C29—C30 | −164.4 (2) |
C2—Fe1—C5—C4 | 80.9 (3) | C28—Fe2—C29—C30 | 119.1 (3) |
C3—Fe1—C5—C4 | 37.4 (3) | C31—Fe2—C29—C28 | −165.8 (5) |
C8—Fe1—C5—C4 | −48.6 (6) | C32—Fe2—C29—C28 | 44.0 (7) |
C7—Fe1—C5—C4 | 161.1 (6) | C35—Fe2—C29—C28 | 159.4 (3) |
C10—Fe1—C5—C1 | 116.6 (3) | C30—Fe2—C29—C28 | −119.1 (3) |
C9—Fe1—C5—C1 | 159.4 (3) | C26—Fe2—C29—C28 | −81.5 (2) |
C6—Fe1—C5—C1 | 75.0 (3) | C34—Fe2—C29—C28 | 117.2 (3) |
C2—Fe1—C5—C1 | −37.6 (3) | C27—Fe2—C29—C28 | −37.3 (2) |
C3—Fe1—C5—C1 | −81.2 (3) | C33—Fe2—C29—C28 | 76.5 (3) |
C8—Fe1—C5—C1 | −167.2 (4) | C30—C29—C28—C27 | −0.2 (4) |
C7—Fe1—C5—C1 | 42.5 (8) | Fe2—C29—C28—C27 | 58.8 (3) |
C4—Fe1—C5—C1 | −118.6 (4) | C30—C29—C28—Fe2 | −59.0 (3) |
C5—Fe1—C7—C8 | 161.2 (6) | C31—Fe2—C28—C29 | 161.9 (6) |
C10—Fe1—C7—C8 | 81.3 (3) | C32—Fe2—C28—C29 | −164.5 (3) |
C9—Fe1—C7—C8 | 37.2 (3) | C35—Fe2—C28—C29 | −47.0 (6) |
C1—Fe1—C7—C8 | −165.8 (3) | C30—Fe2—C28—C29 | 37.7 (2) |
C6—Fe1—C7—C8 | 119.3 (4) | C26—Fe2—C28—C29 | 82.0 (3) |
C2—Fe1—C7—C8 | −124.6 (3) | C34—Fe2—C28—C29 | −82.0 (3) |
C3—Fe1—C7—C8 | −82.4 (3) | C27—Fe2—C28—C29 | 119.9 (4) |
C4—Fe1—C7—C8 | −48.7 (6) | C33—Fe2—C28—C29 | −123.7 (3) |
C5—Fe1—C7—C6 | 41.8 (8) | C31—Fe2—C28—C27 | 41.9 (7) |
C10—Fe1—C7—C6 | −38.0 (2) | C32—Fe2—C28—C27 | 75.5 (3) |
C9—Fe1—C7—C6 | −82.1 (3) | C35—Fe2—C28—C27 | −166.9 (4) |
C1—Fe1—C7—C6 | 74.9 (3) | C30—Fe2—C28—C27 | −82.3 (3) |
C2—Fe1—C7—C6 | 116.0 (3) | C26—Fe2—C28—C27 | −38.0 (2) |
C3—Fe1—C7—C6 | 158.3 (3) | C34—Fe2—C28—C27 | 158.1 (3) |
C8—Fe1—C7—C6 | −119.3 (4) | C29—Fe2—C28—C27 | −119.9 (4) |
C4—Fe1—C7—C6 | −168.0 (4) | C33—Fe2—C28—C27 | 116.4 (3) |
C6—C7—C8—C9 | 0.5 (5) | C29—C28—C27—C26 | 0.1 (4) |
Fe1—C7—C8—C9 | −58.6 (3) | Fe2—C28—C27—C26 | 59.0 (2) |
C6—C7—C8—Fe1 | 59.1 (3) | C29—C28—C27—Fe2 | −58.9 (3) |
C5—Fe1—C8—C7 | −167.2 (4) | C30—C26—C27—C28 | 0.1 (4) |
C10—Fe1—C8—C7 | −82.4 (3) | C25—C26—C27—C28 | −176.8 (3) |
C9—Fe1—C8—C7 | −120.3 (4) | Fe2—C26—C27—C28 | −59.5 (3) |
C1—Fe1—C8—C7 | 41.8 (7) | C30—C26—C27—Fe2 | 59.6 (2) |
C6—Fe1—C8—C7 | −38.0 (3) | C25—C26—C27—Fe2 | −117.3 (3) |
C2—Fe1—C8—C7 | 74.7 (3) | C31—Fe2—C27—C28 | −165.2 (3) |
C3—Fe1—C8—C7 | 115.9 (3) | C32—Fe2—C27—C28 | −123.8 (3) |
C4—Fe1—C8—C7 | 158.4 (3) | C35—Fe2—C27—C28 | 161.9 (7) |
C5—Fe1—C8—C9 | −46.9 (5) | C30—Fe2—C27—C28 | 80.8 (3) |
C10—Fe1—C8—C9 | 37.9 (2) | C26—Fe2—C27—C28 | 119.2 (3) |
C1—Fe1—C8—C9 | 162.2 (6) | C34—Fe2—C27—C28 | −51.2 (5) |
C6—Fe1—C8—C9 | 82.4 (3) | C29—Fe2—C27—C28 | 37.2 (3) |
C2—Fe1—C8—C9 | −165.0 (3) | C33—Fe2—C27—C28 | −82.7 (3) |
C3—Fe1—C8—C9 | −123.8 (3) | C31—Fe2—C27—C26 | 75.7 (3) |
C7—Fe1—C8—C9 | 120.3 (4) | C32—Fe2—C27—C26 | 117.0 (3) |
C4—Fe1—C8—C9 | −81.3 (3) | C35—Fe2—C27—C26 | 42.7 (8) |
C7—C8—C9—C10 | −0.3 (5) | C30—Fe2—C27—C26 | −38.4 (2) |
Fe1—C8—C9—C10 | −59.2 (3) | C34—Fe2—C27—C26 | −170.3 (4) |
C7—C8—C9—Fe1 | 58.9 (3) | C29—Fe2—C27—C26 | −82.0 (2) |
C5—Fe1—C9—C8 | 159.2 (3) | C33—Fe2—C27—C26 | 158.1 (2) |
C10—Fe1—C9—C8 | −119.1 (3) | C28—Fe2—C27—C26 | −119.2 (3) |
C1—Fe1—C9—C8 | −167.4 (4) | C31—Fe2—C32—C33 | −119.0 (5) |
C6—Fe1—C9—C8 | −80.9 (3) | C35—Fe2—C32—C33 | −80.2 (4) |
C2—Fe1—C9—C8 | 44.7 (7) | C30—Fe2—C32—C33 | −165.1 (4) |
C3—Fe1—C9—C8 | 76.1 (3) | C26—Fe2—C32—C33 | 160.9 (3) |
C7—Fe1—C9—C8 | −36.8 (3) | C34—Fe2—C32—C33 | −37.0 (3) |
C4—Fe1—C9—C8 | 117.0 (3) | C27—Fe2—C32—C33 | 118.0 (3) |
C5—Fe1—C9—C10 | −81.6 (3) | C29—Fe2—C32—C33 | 43.1 (7) |
C1—Fe1—C9—C10 | −48.3 (5) | C28—Fe2—C32—C33 | 76.6 (4) |
C6—Fe1—C9—C10 | 38.2 (2) | C35—Fe2—C32—C31 | 38.9 (3) |
C2—Fe1—C9—C10 | 163.9 (6) | C30—Fe2—C32—C31 | −46.1 (6) |
C3—Fe1—C9—C10 | −164.8 (2) | C26—Fe2—C32—C31 | −80.0 (4) |
C8—Fe1—C9—C10 | 119.1 (3) | C34—Fe2—C32—C31 | 82.1 (4) |
C7—Fe1—C9—C10 | 82.3 (3) | C27—Fe2—C32—C31 | −123.0 (4) |
C4—Fe1—C9—C10 | −123.9 (2) | C29—Fe2—C32—C31 | 162.2 (5) |
C8—C9—C10—C6 | −0.1 (4) | C33—Fe2—C32—C31 | 119.0 (5) |
Fe1—C9—C10—C6 | −59.5 (3) | C28—Fe2—C32—C31 | −164.4 (3) |
C8—C9—C10—C11 | 176.8 (4) | C33—C32—C31—C35 | 1.0 (5) |
Fe1—C9—C10—C11 | 117.3 (4) | Fe2—C32—C31—C35 | −59.7 (3) |
C8—C9—C10—Fe1 | 59.5 (3) | C33—C32—C31—Fe2 | 60.7 (3) |
C5—Fe1—C10—C9 | 116.3 (2) | C35—Fe2—C31—C32 | −118.2 (4) |
C1—Fe1—C10—C9 | 158.8 (3) | C30—Fe2—C31—C32 | 160.4 (3) |
C6—Fe1—C10—C9 | −118.8 (3) | C26—Fe2—C31—C32 | 117.8 (3) |
C2—Fe1—C10—C9 | −168.5 (4) | C34—Fe2—C31—C32 | −80.1 (3) |
C3—Fe1—C10—C9 | 45.4 (7) | C27—Fe2—C31—C32 | 76.1 (3) |
C8—Fe1—C10—C9 | −37.7 (2) | C29—Fe2—C31—C32 | −166.1 (4) |
C7—Fe1—C10—C9 | −81.0 (3) | C33—Fe2—C31—C32 | −37.1 (3) |
C4—Fe1—C10—C9 | 75.7 (3) | C28—Fe2—C31—C32 | 44.3 (7) |
C5—Fe1—C10—C6 | −125.0 (3) | C32—Fe2—C31—C35 | 118.2 (4) |
C9—Fe1—C10—C6 | 118.8 (3) | C30—Fe2—C31—C35 | −81.4 (3) |
C1—Fe1—C10—C6 | −82.4 (3) | C26—Fe2—C31—C35 | −124.0 (3) |
C2—Fe1—C10—C6 | −49.7 (5) | C34—Fe2—C31—C35 | 38.1 (3) |
C3—Fe1—C10—C6 | 164.2 (5) | C27—Fe2—C31—C35 | −165.7 (3) |
C8—Fe1—C10—C6 | 81.1 (3) | C29—Fe2—C31—C35 | −47.9 (6) |
C7—Fe1—C10—C6 | 37.8 (3) | C33—Fe2—C31—C35 | 81.1 (3) |
C4—Fe1—C10—C6 | −165.5 (3) | C28—Fe2—C31—C35 | 162.5 (5) |
C5—Fe1—C10—C11 | −4.5 (3) | C32—C31—C35—C34 | −1.1 (5) |
C9—Fe1—C10—C11 | −120.8 (4) | Fe2—C31—C35—C34 | −61.1 (3) |
C1—Fe1—C10—C11 | 38.1 (4) | C32—C31—C35—Fe2 | 60.0 (3) |
C6—Fe1—C10—C11 | 120.4 (4) | C31—Fe2—C35—C34 | 117.2 (5) |
C2—Fe1—C10—C11 | 70.7 (5) | C32—Fe2—C35—C34 | 79.3 (4) |
C3—Fe1—C10—C11 | −75.4 (7) | C30—Fe2—C35—C34 | −125.3 (3) |
C8—Fe1—C10—C11 | −158.5 (3) | C26—Fe2—C35—C34 | −167.4 (3) |
C7—Fe1—C10—C11 | 158.2 (4) | C27—Fe2—C35—C34 | 159.7 (6) |
C4—Fe1—C10—C11 | −45.1 (4) | C29—Fe2—C35—C34 | −83.0 (4) |
C8—C7—C6—C10 | −0.5 (5) | C33—Fe2—C35—C34 | 36.5 (3) |
Fe1—C7—C6—C10 | 58.9 (3) | C28—Fe2—C35—C34 | −49.5 (7) |
C8—C7—C6—Fe1 | −59.4 (3) | C32—Fe2—C35—C31 | −37.9 (3) |
C9—C10—C6—C7 | 0.4 (5) | C30—Fe2—C35—C31 | 117.5 (3) |
C11—C10—C6—C7 | −176.5 (4) | C26—Fe2—C35—C31 | 75.5 (4) |
Fe1—C10—C6—C7 | −59.2 (3) | C34—Fe2—C35—C31 | −117.2 (5) |
C9—C10—C6—Fe1 | 59.5 (3) | C27—Fe2—C35—C31 | 42.5 (8) |
C11—C10—C6—Fe1 | −117.3 (4) | C29—Fe2—C35—C31 | 159.8 (3) |
C5—Fe1—C6—C7 | −166.3 (3) | C33—Fe2—C35—C31 | −80.7 (4) |
C10—Fe1—C6—C7 | 119.2 (4) | C28—Fe2—C35—C31 | −166.7 (5) |
C9—Fe1—C6—C7 | 81.2 (3) | C31—C35—C34—C33 | 0.8 (5) |
C1—Fe1—C6—C7 | −124.8 (3) | Fe2—C35—C34—C33 | −59.4 (3) |
C2—Fe1—C6—C7 | −82.4 (3) | C31—C35—C34—Fe2 | 60.1 (3) |
C3—Fe1—C6—C7 | −49.5 (6) | C31—Fe2—C34—C33 | 80.9 (4) |
C8—Fe1—C6—C7 | 37.3 (3) | C32—Fe2—C34—C33 | 36.9 (3) |
C4—Fe1—C6—C7 | 162.8 (5) | C35—Fe2—C34—C33 | 120.5 (5) |
C5—Fe1—C6—C10 | 74.4 (3) | C30—Fe2—C34—C33 | −165.8 (3) |
C9—Fe1—C6—C10 | −38.0 (2) | C26—Fe2—C34—C33 | 156.6 (5) |
C1—Fe1—C6—C10 | 116.0 (3) | C27—Fe2—C34—C33 | −44.6 (6) |
C2—Fe1—C6—C10 | 158.3 (3) | C29—Fe2—C34—C33 | −124.0 (3) |
C3—Fe1—C6—C10 | −168.8 (4) | C28—Fe2—C34—C33 | −81.2 (4) |
C8—Fe1—C6—C10 | −81.9 (3) | C31—Fe2—C34—C35 | −39.6 (4) |
C7—Fe1—C6—C10 | −119.2 (4) | C32—Fe2—C34—C35 | −83.6 (4) |
C4—Fe1—C6—C10 | 43.6 (7) | C30—Fe2—C34—C35 | 73.7 (4) |
N2—N1—C11—C12 | 0.2 (4) | C26—Fe2—C34—C35 | 36.1 (8) |
N2—N1—C11—C10 | 180.0 (3) | C27—Fe2—C34—C35 | −165.1 (4) |
C9—C10—C11—N1 | 8.6 (6) | C29—Fe2—C34—C35 | 115.5 (4) |
C6—C10—C11—N1 | −175.1 (4) | C33—Fe2—C34—C35 | −120.5 (5) |
Fe1—C10—C11—N1 | 96.8 (4) | C28—Fe2—C34—C35 | 158.3 (4) |
C9—C10—C11—C12 | −171.7 (4) | C31—C32—C33—C34 | −0.5 (5) |
C6—C10—C11—C12 | 4.6 (6) | Fe2—C32—C33—C34 | 59.3 (3) |
Fe1—C10—C11—C12 | −83.4 (4) | C31—C32—C33—Fe2 | −59.8 (3) |
N1—C11—C12—C13 | 0.1 (4) | C35—C34—C33—C32 | −0.2 (5) |
C10—C11—C12—C13 | −179.7 (4) | Fe2—C34—C33—C32 | −59.0 (3) |
C11—C12—C13—N2 | −0.4 (4) | C35—C34—C33—Fe2 | 58.8 (3) |
C11—C12—C13—C14 | −178.5 (4) | C31—Fe2—C33—C32 | 37.9 (4) |
C15—N2—C13—C12 | 175.9 (4) | C35—Fe2—C33—C32 | 83.0 (4) |
N1—N2—C13—C12 | 0.5 (4) | C30—Fe2—C33—C32 | 160.4 (6) |
C15—N2—C13—C14 | −5.8 (6) | C26—Fe2—C33—C32 | −43.1 (6) |
N1—N2—C13—C14 | 178.8 (3) | C34—Fe2—C33—C32 | 119.8 (5) |
C13—N2—C15—O1 | −7.7 (7) | C27—Fe2—C33—C32 | −79.8 (4) |
N1—N2—C15—O1 | 167.4 (4) | C29—Fe2—C33—C32 | −164.7 (3) |
C13—N2—C15—C16 | 171.1 (4) | C28—Fe2—C33—C32 | −122.8 (4) |
N1—N2—C15—C16 | −13.8 (5) | C31—Fe2—C33—C34 | −81.8 (4) |
C20—N3—C16—C17 | 3.0 (5) | C32—Fe2—C33—C34 | −119.8 (5) |
C20—N3—C16—C15 | −179.4 (3) | C35—Fe2—C33—C34 | −36.7 (3) |
O1—C15—C16—N3 | −73.1 (6) | C30—Fe2—C33—C34 | 40.6 (7) |
N2—C15—C16—N3 | 108.1 (4) | C26—Fe2—C33—C34 | −162.9 (4) |
O1—C15—C16—C17 | 104.6 (5) | C27—Fe2—C33—C34 | 160.4 (3) |
N2—C15—C16—C17 | −74.2 (5) | C29—Fe2—C33—C34 | 75.6 (4) |
N3—C16—C17—C18 | −0.7 (6) | C28—Fe2—C33—C34 | 117.4 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
C6—H6···Cg2i | 0.93 | 2.95 | 3.705 (5) | 139 |
Symmetry code: (i) x, y, z−1. |
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