Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806034143/ng2067sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806034143/ng2067Isup2.hkl |
CCDC reference: 621425
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.009 Å
- R factor = 0.058
- wR factor = 0.152
- Data-to-parameter ratio = 15.2
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.50 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.83 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C24 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C25 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C28 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C38 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C41 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C42 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C52 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe4 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.32 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 14 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 13 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: 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.
[Fe(C5H5)(C9H9N2)] | Z = 8 |
Mr = 266.12 | F(000) = 1104 |
Triclinic, P1 | Dx = 1.446 Mg m−3 |
a = 11.533 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 13.375 (3) Å | Cell parameters from 25 reflections |
c = 17.109 (3) Å | θ = 10–12° |
α = 70.99 (3)° | µ = 1.21 mm−1 |
β = 78.50 (3)° | T = 295 K |
γ = 86.16 (3)° | Prism, orange-yellow |
V = 2445.1 (10) Å3 | 0.40 × 0.20 × 0.10 mm |
Enraf–Nonius CAD-4 diffractometer | 6355 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.031 |
Graphite monochromator | θmax = 26.0°, θmin = 1.3° |
ω/2θ scans | h = 0→14 |
Absorption correction: psi scan via ψ scan (North et al., 1968) | k = −16→16 |
Tmin = 0.743, Tmax = 0.882 | l = −20→21 |
10086 measured reflections | 3 standard reflections every 200 reflections |
9581 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)] = 0.058 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.152 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0702P)2 + 0.8041P] where P = (Fo2 + 2Fc2)/3 |
9581 reflections | (Δ/σ)max < 0.001 |
629 parameters | Δρmax = 0.50 e Å−3 |
1 restraint | Δρmin = −0.69 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 | 0.51859 (5) | 0.84995 (5) | 0.16719 (4) | 0.04227 (18) | |
N1 | 0.6874 (3) | 0.5898 (3) | 0.4140 (2) | 0.0449 (9) | |
N2 | 0.6747 (3) | 0.6162 (3) | 0.3322 (2) | 0.0434 (9) | |
C1 | 0.5696 (5) | 0.6034 (4) | 0.5472 (3) | 0.0608 (14) | |
H1A | 0.6159 | 0.5444 | 0.5737 | 0.091* | |
H1B | 0.4875 | 0.5904 | 0.5720 | 0.091* | |
H1C | 0.5942 | 0.6662 | 0.5549 | 0.091* | |
C2 | 0.5871 (4) | 0.6179 (4) | 0.4553 (3) | 0.0460 (11) | |
C3 | 0.5095 (4) | 0.6618 (4) | 0.3995 (3) | 0.0496 (12) | |
H3 | 0.4336 | 0.6872 | 0.4127 | 0.060* | |
C4 | 0.5670 (4) | 0.6599 (3) | 0.3216 (3) | 0.0414 (11) | |
C5 | 0.5290 (4) | 0.6958 (3) | 0.2409 (3) | 0.0415 (11) | |
C6 | 0.4098 (4) | 0.7236 (4) | 0.2300 (3) | 0.0514 (13) | |
H6 | 0.3450 | 0.7211 | 0.2729 | 0.062* | |
C7 | 0.4075 (5) | 0.7554 (4) | 0.1434 (4) | 0.0631 (15) | |
H7 | 0.3407 | 0.7771 | 0.1194 | 0.076* | |
C8 | 0.5236 (5) | 0.7489 (4) | 0.0991 (4) | 0.0621 (14) | |
H8 | 0.5467 | 0.7666 | 0.0410 | 0.075* | |
C9 | 0.5984 (4) | 0.7108 (4) | 0.1591 (3) | 0.0506 (12) | |
H9 | 0.6791 | 0.6978 | 0.1470 | 0.061* | |
C10 | 0.6463 (5) | 0.9592 (4) | 0.1467 (3) | 0.0562 (13) | |
H10 | 0.7276 | 0.9497 | 0.1333 | 0.067* | |
C11 | 0.5788 (5) | 0.9368 (4) | 0.2282 (3) | 0.0526 (13) | |
H11 | 0.6073 | 0.9088 | 0.2781 | 0.063* | |
C12 | 0.4603 (5) | 0.9640 (4) | 0.2213 (3) | 0.0565 (13) | |
H12 | 0.3968 | 0.9581 | 0.2657 | 0.068* | |
C13 | 0.4553 (5) | 1.0018 (4) | 0.1351 (4) | 0.0643 (15) | |
H13 | 0.3875 | 1.0250 | 0.1128 | 0.077* | |
C14 | 0.5696 (5) | 0.9989 (4) | 0.0884 (3) | 0.0632 (15) | |
H14 | 0.5910 | 1.0192 | 0.0300 | 0.076* | |
Fe2 | 0.98426 (6) | 0.77488 (5) | 0.02310 (4) | 0.04375 (19) | |
N4 | 0.8839 (3) | 0.5497 (3) | 0.2363 (2) | 0.0389 (8) | |
N3 | 0.8948 (3) | 0.4439 (3) | 0.2695 (3) | 0.0422 (9) | |
C15 | 1.0311 (5) | 0.2933 (4) | 0.2726 (4) | 0.0663 (15) | |
H15A | 1.0598 | 0.2773 | 0.3243 | 0.100* | |
H15B | 1.0913 | 0.2773 | 0.2308 | 0.100* | |
H15C | 0.9620 | 0.2516 | 0.2819 | 0.100* | |
C16 | 1.0000 (4) | 0.4078 (3) | 0.2429 (3) | 0.0404 (10) | |
C17 | 1.0649 (4) | 0.4950 (4) | 0.1896 (3) | 0.0455 (11) | |
H17 | 1.1427 | 0.4960 | 0.1612 | 0.055* | |
C18 | 0.9896 (3) | 0.5812 (3) | 0.1875 (2) | 0.0326 (9) | |
C19 | 1.0136 (4) | 0.6930 (3) | 0.1413 (3) | 0.0372 (10) | |
C20 | 1.1217 (4) | 0.7340 (4) | 0.0864 (3) | 0.0491 (12) | |
H20 | 1.1879 | 0.6947 | 0.0734 | 0.059* | |
C21 | 1.1103 (5) | 0.8458 (4) | 0.0550 (3) | 0.0587 (15) | |
H21 | 1.1680 | 0.8926 | 0.0179 | 0.070* | |
C22 | 0.9963 (5) | 0.8735 (4) | 0.0899 (3) | 0.0554 (13) | |
H22 | 0.9657 | 0.9417 | 0.0797 | 0.066* | |
C23 | 0.9371 (4) | 0.7803 (3) | 0.1428 (3) | 0.0418 (11) | |
H23 | 0.8605 | 0.7764 | 0.1737 | 0.050* | |
C24 | 1.0273 (7) | 0.7860 (11) | −0.0991 (4) | 0.114 (4) | |
H24 | 1.1011 | 0.8065 | −0.1328 | 0.137* | |
C25 | 0.9314 (9) | 0.8529 (6) | −0.0873 (4) | 0.101 (3) | |
H25 | 0.9288 | 0.9259 | −0.1119 | 0.121* | |
C26 | 0.8404 (6) | 0.7882 (7) | −0.0313 (4) | 0.082 (2) | |
H26 | 0.7656 | 0.8105 | −0.0112 | 0.099* | |
C27 | 0.8803 (8) | 0.6876 (6) | −0.0113 (4) | 0.091 (2) | |
H27 | 0.8371 | 0.6287 | 0.0250 | 0.109* | |
C28 | 0.9925 (9) | 0.6859 (8) | −0.0524 (6) | 0.109 (3) | |
H28 | 1.0389 | 0.6256 | −0.0492 | 0.131* | |
Fe3 | 1.02652 (6) | 0.07421 (5) | 0.63388 (4) | 0.04404 (19) | |
N5 | 0.8211 (3) | 0.4335 (3) | 0.5232 (2) | 0.0410 (9) | |
N6 | 0.8175 (3) | 0.3299 (3) | 0.5301 (2) | 0.0374 (8) | |
C29 | 0.8853 (5) | 0.5563 (4) | 0.5879 (3) | 0.0563 (13) | |
H29A | 0.8820 | 0.6079 | 0.5341 | 0.085* | |
H29B | 0.9605 | 0.5606 | 0.6026 | 0.085* | |
H29C | 0.8232 | 0.5697 | 0.6297 | 0.085* | |
C30 | 0.8704 (4) | 0.4488 (3) | 0.5835 (3) | 0.0413 (10) | |
C31 | 0.9000 (4) | 0.3507 (3) | 0.6322 (3) | 0.0417 (11) | |
H31 | 0.9352 | 0.3350 | 0.6792 | 0.050* | |
C32 | 0.8666 (3) | 0.2790 (3) | 0.5972 (3) | 0.0357 (10) | |
C33 | 0.8755 (4) | 0.1637 (3) | 0.6228 (3) | 0.0402 (10) | |
C34 | 0.8918 (4) | 0.1013 (4) | 0.5682 (3) | 0.0495 (12) | |
H34 | 0.9003 | 0.1283 | 0.5068 | 0.059* | |
C35 | 0.8950 (5) | −0.0062 (4) | 0.6175 (4) | 0.0592 (14) | |
H35 | 0.9056 | −0.0666 | 0.5961 | 0.071* | |
C36 | 0.8801 (5) | −0.0119 (4) | 0.7021 (4) | 0.0625 (15) | |
H36 | 0.8788 | −0.0769 | 0.7500 | 0.075* | |
C37 | 0.8692 (4) | 0.0929 (4) | 0.7067 (3) | 0.0487 (12) | |
H37 | 0.8584 | 0.1128 | 0.7580 | 0.058* | |
C38 | 1.1792 (5) | 0.1323 (7) | 0.5541 (5) | 0.097 (2) | |
H38 | 1.1863 | 0.1751 | 0.4948 | 0.116* | |
C39 | 1.1865 (5) | 0.0251 (6) | 0.5840 (5) | 0.083 (2) | |
H39 | 1.1992 | −0.0222 | 0.5498 | 0.099* | |
C40 | 1.1719 (5) | −0.0063 (5) | 0.6714 (5) | 0.081 (2) | |
H40 | 1.1745 | −0.0788 | 0.7098 | 0.097* | |
C41 | 1.1568 (5) | 0.0872 (8) | 0.6932 (5) | 0.098 (3) | |
H41 | 1.1461 | 0.0916 | 0.7503 | 0.117* | |
C42 | 1.1622 (6) | 0.1710 (6) | 0.6208 (8) | 0.101 (3) | |
H42 | 1.1552 | 0.2458 | 0.6170 | 0.121* | |
Fe4 | 0.51868 (6) | 0.35122 (6) | 0.16261 (4) | 0.04432 (19) | |
N7 | 0.6857 (3) | 0.2463 (3) | 0.4364 (2) | 0.0379 (9) | |
N8 | 0.7093 (3) | 0.2990 (3) | 0.3532 (2) | 0.0370 (8) | |
C43 | 0.5647 (6) | 0.1003 (4) | 0.5437 (3) | 0.0706 (17) | |
H43A | 0.6013 | 0.0319 | 0.5523 | 0.106* | |
H43B | 0.4803 | 0.0928 | 0.5542 | 0.106* | |
H43C | 0.5860 | 0.1324 | 0.5815 | 0.106* | |
C44 | 0.6062 (4) | 0.1686 (3) | 0.4548 (3) | 0.0420 (11) | |
C45 | 0.5782 (4) | 0.1705 (3) | 0.3802 (3) | 0.0428 (11) | |
H45 | 0.5259 | 0.1260 | 0.3727 | 0.051* | |
C46 | 0.6437 (3) | 0.2526 (3) | 0.3179 (3) | 0.0341 (9) | |
C47 | 0.6523 (4) | 0.2871 (3) | 0.2268 (3) | 0.0389 (10) | |
C48 | 0.6842 (4) | 0.3896 (4) | 0.1692 (3) | 0.0522 (13) | |
H48 | 0.7037 | 0.4475 | 0.1828 | 0.063* | |
C49 | 0.6808 (4) | 0.3875 (5) | 0.0877 (3) | 0.0660 (16) | |
H49 | 0.6986 | 0.4439 | 0.0381 | 0.079* | |
C50 | 0.6456 (5) | 0.2850 (5) | 0.0938 (3) | 0.0631 (15) | |
H50 | 0.6355 | 0.2628 | 0.0495 | 0.076* | |
C51 | 0.6291 (4) | 0.2237 (4) | 0.1787 (3) | 0.0512 (12) | |
H51 | 0.6066 | 0.1530 | 0.2003 | 0.061* | |
C52 | 0.3505 (5) | 0.2977 (6) | 0.1874 (5) | 0.083 (2) | |
H52 | 0.3288 | 0.2284 | 0.1970 | 0.100* | |
C53 | 0.3680 (5) | 0.3424 (6) | 0.2487 (4) | 0.0762 (18) | |
H53 | 0.3604 | 0.3072 | 0.3062 | 0.091* | |
C54 | 0.3980 (5) | 0.4469 (6) | 0.2087 (4) | 0.0767 (19) | |
H54 | 0.4133 | 0.4946 | 0.2346 | 0.092* | |
C55 | 0.4018 (5) | 0.4697 (5) | 0.1221 (4) | 0.0748 (17) | |
H55 | 0.4208 | 0.5344 | 0.0806 | 0.090* | |
C56 | 0.3720 (5) | 0.3777 (6) | 0.1098 (4) | 0.0773 (19) | |
H56 | 0.3672 | 0.3705 | 0.0583 | 0.093* | |
H3N | 0.832 (6) | 0.410 (5) | 0.296 (4) | 0.093* | |
H5N | 0.799 (6) | 0.480 (5) | 0.483 (4) | 0.093* | |
H2N | 0.732 (4) | 0.603 (5) | 0.298 (3) | 0.093* | |
H7N | 0.714 (5) | 0.270 (5) | 0.471 (4) | 0.093* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0300 (3) | 0.0514 (4) | 0.0457 (4) | 0.0000 (3) | −0.0166 (3) | −0.0105 (3) |
N1 | 0.038 (2) | 0.042 (2) | 0.047 (2) | 0.0070 (17) | −0.0062 (18) | −0.0059 (18) |
N2 | 0.026 (2) | 0.046 (2) | 0.049 (2) | 0.0049 (17) | −0.0029 (17) | −0.0071 (19) |
C1 | 0.056 (3) | 0.069 (4) | 0.052 (3) | 0.016 (3) | −0.009 (3) | −0.017 (3) |
C2 | 0.038 (3) | 0.041 (3) | 0.055 (3) | 0.008 (2) | −0.005 (2) | −0.013 (2) |
C3 | 0.035 (3) | 0.052 (3) | 0.055 (3) | 0.009 (2) | −0.005 (2) | −0.011 (2) |
C4 | 0.027 (2) | 0.039 (2) | 0.054 (3) | 0.0009 (19) | −0.006 (2) | −0.011 (2) |
C5 | 0.030 (2) | 0.042 (3) | 0.052 (3) | −0.0009 (19) | −0.009 (2) | −0.014 (2) |
C6 | 0.027 (2) | 0.053 (3) | 0.076 (4) | −0.004 (2) | −0.014 (2) | −0.019 (3) |
C7 | 0.045 (3) | 0.073 (4) | 0.083 (4) | −0.001 (3) | −0.035 (3) | −0.028 (3) |
C8 | 0.057 (3) | 0.079 (4) | 0.062 (3) | −0.001 (3) | −0.022 (3) | −0.030 (3) |
C9 | 0.038 (3) | 0.061 (3) | 0.059 (3) | 0.005 (2) | −0.017 (2) | −0.023 (3) |
C10 | 0.043 (3) | 0.052 (3) | 0.066 (4) | −0.012 (2) | −0.014 (3) | −0.003 (3) |
C11 | 0.057 (3) | 0.048 (3) | 0.056 (3) | −0.006 (2) | −0.029 (3) | −0.010 (2) |
C12 | 0.050 (3) | 0.057 (3) | 0.064 (3) | −0.001 (2) | −0.011 (3) | −0.021 (3) |
C13 | 0.060 (4) | 0.060 (3) | 0.073 (4) | 0.015 (3) | −0.035 (3) | −0.010 (3) |
C14 | 0.070 (4) | 0.059 (3) | 0.047 (3) | −0.010 (3) | −0.015 (3) | 0.007 (3) |
Fe2 | 0.0348 (4) | 0.0530 (4) | 0.0407 (4) | −0.0085 (3) | −0.0099 (3) | −0.0080 (3) |
N4 | 0.0268 (18) | 0.038 (2) | 0.046 (2) | −0.0028 (15) | −0.0039 (16) | −0.0070 (17) |
N3 | 0.0244 (19) | 0.041 (2) | 0.058 (3) | −0.0043 (16) | −0.0076 (17) | −0.0099 (19) |
C15 | 0.057 (3) | 0.048 (3) | 0.091 (4) | 0.008 (3) | −0.018 (3) | −0.016 (3) |
C16 | 0.035 (2) | 0.035 (2) | 0.051 (3) | 0.0026 (19) | −0.014 (2) | −0.012 (2) |
C17 | 0.025 (2) | 0.051 (3) | 0.057 (3) | 0.003 (2) | −0.005 (2) | −0.015 (2) |
C18 | 0.024 (2) | 0.039 (2) | 0.034 (2) | −0.0029 (17) | −0.0057 (17) | −0.0101 (18) |
C19 | 0.030 (2) | 0.044 (3) | 0.036 (2) | −0.0065 (19) | −0.0086 (18) | −0.009 (2) |
C20 | 0.030 (2) | 0.066 (3) | 0.045 (3) | −0.015 (2) | −0.007 (2) | −0.005 (2) |
C21 | 0.054 (3) | 0.062 (3) | 0.054 (3) | −0.032 (3) | −0.020 (3) | 0.001 (3) |
C22 | 0.066 (4) | 0.038 (3) | 0.063 (3) | −0.009 (2) | −0.021 (3) | −0.010 (2) |
C23 | 0.041 (3) | 0.040 (3) | 0.044 (3) | −0.003 (2) | −0.009 (2) | −0.011 (2) |
C24 | 0.067 (5) | 0.231 (12) | 0.044 (4) | −0.043 (7) | −0.002 (4) | −0.040 (6) |
C25 | 0.158 (8) | 0.075 (5) | 0.065 (4) | −0.032 (5) | −0.070 (5) | 0.018 (4) |
C26 | 0.051 (4) | 0.131 (6) | 0.078 (5) | 0.012 (4) | −0.035 (3) | −0.041 (5) |
C27 | 0.122 (7) | 0.088 (5) | 0.071 (5) | −0.044 (5) | −0.047 (5) | −0.012 (4) |
C28 | 0.118 (8) | 0.144 (8) | 0.105 (7) | 0.049 (6) | −0.055 (6) | −0.082 (6) |
Fe3 | 0.0403 (4) | 0.0439 (4) | 0.0572 (4) | 0.0123 (3) | −0.0265 (3) | −0.0209 (3) |
N5 | 0.035 (2) | 0.038 (2) | 0.053 (2) | 0.0087 (17) | −0.0149 (18) | −0.0169 (18) |
N6 | 0.0334 (19) | 0.037 (2) | 0.046 (2) | 0.0078 (16) | −0.0176 (17) | −0.0147 (17) |
C29 | 0.054 (3) | 0.051 (3) | 0.074 (4) | 0.005 (2) | −0.016 (3) | −0.033 (3) |
C30 | 0.034 (2) | 0.042 (3) | 0.052 (3) | 0.002 (2) | −0.008 (2) | −0.021 (2) |
C31 | 0.040 (3) | 0.047 (3) | 0.044 (3) | 0.002 (2) | −0.020 (2) | −0.016 (2) |
C32 | 0.025 (2) | 0.042 (2) | 0.041 (2) | 0.0062 (18) | −0.0090 (18) | −0.014 (2) |
C33 | 0.031 (2) | 0.038 (2) | 0.053 (3) | 0.0074 (19) | −0.018 (2) | −0.013 (2) |
C34 | 0.052 (3) | 0.047 (3) | 0.061 (3) | 0.010 (2) | −0.034 (3) | −0.021 (2) |
C35 | 0.060 (3) | 0.045 (3) | 0.088 (4) | 0.008 (2) | −0.041 (3) | −0.027 (3) |
C36 | 0.050 (3) | 0.043 (3) | 0.082 (4) | −0.002 (2) | −0.021 (3) | 0.002 (3) |
C37 | 0.043 (3) | 0.054 (3) | 0.048 (3) | 0.007 (2) | −0.014 (2) | −0.012 (2) |
C38 | 0.043 (4) | 0.116 (7) | 0.110 (6) | 0.004 (4) | −0.016 (4) | −0.006 (5) |
C39 | 0.043 (3) | 0.118 (6) | 0.119 (6) | 0.028 (4) | −0.028 (4) | −0.079 (5) |
C40 | 0.056 (4) | 0.071 (4) | 0.111 (6) | 0.026 (3) | −0.047 (4) | −0.011 (4) |
C41 | 0.048 (4) | 0.180 (9) | 0.115 (6) | 0.028 (5) | −0.046 (4) | −0.102 (6) |
C42 | 0.044 (4) | 0.071 (5) | 0.207 (10) | 0.001 (3) | −0.035 (5) | −0.063 (6) |
Fe4 | 0.0319 (3) | 0.0611 (4) | 0.0438 (4) | 0.0019 (3) | −0.0138 (3) | −0.0184 (3) |
N7 | 0.035 (2) | 0.042 (2) | 0.037 (2) | −0.0034 (16) | −0.0114 (16) | −0.0091 (17) |
N8 | 0.0308 (19) | 0.042 (2) | 0.035 (2) | −0.0046 (16) | −0.0079 (15) | −0.0071 (16) |
C43 | 0.096 (5) | 0.058 (3) | 0.048 (3) | −0.025 (3) | −0.008 (3) | −0.002 (3) |
C44 | 0.043 (3) | 0.035 (2) | 0.042 (3) | −0.005 (2) | −0.005 (2) | −0.005 (2) |
C45 | 0.044 (3) | 0.037 (2) | 0.047 (3) | −0.011 (2) | −0.011 (2) | −0.009 (2) |
C46 | 0.026 (2) | 0.036 (2) | 0.039 (2) | 0.0012 (17) | −0.0071 (18) | −0.0097 (19) |
C47 | 0.029 (2) | 0.047 (3) | 0.041 (2) | 0.0029 (19) | −0.0078 (19) | −0.013 (2) |
C48 | 0.039 (3) | 0.061 (3) | 0.048 (3) | −0.013 (2) | −0.016 (2) | 0.001 (2) |
C49 | 0.044 (3) | 0.100 (5) | 0.037 (3) | −0.010 (3) | −0.007 (2) | 0.002 (3) |
C50 | 0.045 (3) | 0.099 (5) | 0.051 (3) | 0.007 (3) | −0.007 (2) | −0.035 (3) |
C51 | 0.043 (3) | 0.059 (3) | 0.059 (3) | 0.007 (2) | −0.011 (2) | −0.029 (3) |
C52 | 0.030 (3) | 0.088 (5) | 0.134 (7) | −0.009 (3) | −0.010 (3) | −0.040 (5) |
C53 | 0.038 (3) | 0.119 (6) | 0.065 (4) | 0.016 (3) | −0.003 (3) | −0.027 (4) |
C54 | 0.052 (4) | 0.107 (5) | 0.094 (5) | 0.026 (4) | −0.026 (3) | −0.060 (4) |
C55 | 0.052 (4) | 0.081 (4) | 0.092 (5) | 0.018 (3) | −0.031 (3) | −0.022 (4) |
C56 | 0.045 (3) | 0.131 (6) | 0.078 (4) | 0.022 (4) | −0.036 (3) | −0.054 (4) |
Fe1—C11 | 2.027 (5) | Fe3—C41 | 2.019 (5) |
Fe1—C6 | 2.037 (5) | Fe3—C38 | 2.025 (7) |
Fe1—C7 | 2.041 (5) | Fe3—C42 | 2.028 (6) |
Fe1—C12 | 2.043 (5) | Fe3—C35 | 2.030 (5) |
Fe1—C8 | 2.043 (5) | Fe3—C40 | 2.030 (5) |
Fe1—C10 | 2.044 (5) | Fe3—C39 | 2.034 (6) |
Fe1—C5 | 2.047 (5) | Fe3—C36 | 2.035 (5) |
Fe1—C13 | 2.048 (5) | Fe3—C37 | 2.037 (5) |
Fe1—C9 | 2.054 (5) | Fe3—C34 | 2.041 (4) |
Fe1—C14 | 2.055 (5) | Fe3—C33 | 2.051 (4) |
N1—N2 | 1.362 (5) | N5—N6 | 1.355 (5) |
N1—C2 | 1.331 (6) | N5—H5N | 0.83 (6) |
N2—C4 | 1.357 (5) | N5—C30 | 1.346 (6) |
N2—H2N | 0.84 (3) | N6—C32 | 1.341 (5) |
C1—C2 | 1.493 (7) | C29—C30 | 1.487 (6) |
C1—H1A | 0.9600 | C29—H29A | 0.9600 |
C1—H1B | 0.9600 | C29—H29B | 0.9600 |
C1—H1C | 0.9600 | C29—H29C | 0.9600 |
C2—C3 | 1.401 (6) | C30—C31 | 1.369 (6) |
C3—C4 | 1.372 (6) | C31—C32 | 1.394 (6) |
C3—H3 | 0.9300 | C31—H31 | 0.9300 |
C4—C5 | 1.453 (6) | C32—C33 | 1.462 (6) |
C5—C9 | 1.426 (7) | C33—C34 | 1.422 (6) |
C5—C6 | 1.432 (6) | C33—C37 | 1.430 (6) |
C6—C7 | 1.407 (7) | C34—C35 | 1.412 (7) |
C6—H6 | 0.9300 | C34—H34 | 0.9800 |
C7—C8 | 1.414 (8) | C35—C36 | 1.400 (8) |
C7—H7 | 0.9300 | C35—H35 | 0.9800 |
C8—C9 | 1.418 (7) | C36—C37 | 1.426 (7) |
C8—H8 | 0.9300 | C36—H36 | 0.9800 |
C9—H9 | 0.9300 | C37—H37 | 0.9800 |
C10—C11 | 1.402 (7) | C38—C39 | 1.359 (9) |
C10—C14 | 1.416 (7) | C38—C42 | 1.374 (10) |
C10—H10 | 0.9300 | C38—H38 | 0.9800 |
C11—C12 | 1.409 (7) | C39—C40 | 1.392 (9) |
C11—H11 | 0.9300 | C39—H39 | 0.9800 |
C12—C13 | 1.406 (7) | C40—C41 | 1.409 (9) |
C12—H12 | 0.9300 | C40—H40 | 0.9800 |
C13—C14 | 1.405 (8) | C41—C42 | 1.366 (11) |
C13—H13 | 0.9300 | C41—H41 | 0.9800 |
C14—H14 | 0.9300 | C42—H42 | 0.9800 |
Fe2—C28 | 2.008 (7) | Fe4—C53 | 2.025 (6) |
Fe2—C24 | 2.009 (6) | Fe4—C52 | 2.028 (5) |
Fe2—C27 | 2.016 (6) | Fe4—C56 | 2.031 (5) |
Fe2—C26 | 2.029 (5) | Fe4—C50 | 2.032 (5) |
Fe2—C25 | 2.030 (6) | Fe4—C49 | 2.033 (5) |
Fe2—C22 | 2.034 (5) | Fe4—C51 | 2.037 (5) |
Fe2—C23 | 2.035 (5) | Fe4—C48 | 2.043 (5) |
Fe2—C21 | 2.037 (5) | Fe4—C54 | 2.044 (6) |
Fe2—C20 | 2.041 (5) | Fe4—C55 | 2.044 (6) |
Fe2—C19 | 2.045 (4) | Fe4—C47 | 2.050 (4) |
N3—N4 | 1.350 (5) | N7—N8 | 1.347 (5) |
N3—C16 | 1.325 (6) | N7—C44 | 1.349 (5) |
N3—H3N | 0.84 (6) | N7—H7N | 0.87 (6) |
N4—C18 | 1.339 (5) | N8—C46 | 1.345 (5) |
C15—C16 | 1.491 (6) | C43—C44 | 1.496 (6) |
C15—H15A | 0.9600 | C43—H43A | 0.9600 |
C15—H15B | 0.9600 | C43—H43B | 0.9600 |
C15—H15C | 0.9600 | C43—H43C | 0.9600 |
C16—C17 | 1.380 (6) | C44—C45 | 1.370 (6) |
C17—C18 | 1.391 (6) | C45—C46 | 1.394 (6) |
C17—H17 | 0.9300 | C45—H45 | 0.9300 |
C18—C19 | 1.462 (6) | C46—C47 | 1.458 (6) |
C19—C23 | 1.419 (6) | C47—C48 | 1.425 (6) |
C19—C20 | 1.423 (6) | C47—C51 | 1.429 (6) |
C20—C21 | 1.422 (7) | C48—C49 | 1.413 (7) |
C20—H20 | 0.9300 | C48—H48 | 0.9300 |
C21—C22 | 1.410 (7) | C49—C50 | 1.420 (8) |
C21—H21 | 0.9300 | C49—H49 | 0.9300 |
C22—C23 | 1.405 (6) | C50—C51 | 1.396 (7) |
C22—H22 | 0.9300 | C50—H50 | 0.9300 |
C23—H23 | 0.9300 | C51—H51 | 0.9300 |
C24—C28 | 1.357 (11) | C52—C56 | 1.395 (9) |
C24—C25 | 1.400 (11) | C52—C53 | 1.417 (9) |
C24—H24 | 0.9300 | C52—H52 | 0.9300 |
C25—C26 | 1.397 (10) | C53—C54 | 1.374 (9) |
C25—H25 | 0.9300 | C53—H53 | 0.9300 |
C26—C27 | 1.349 (9) | C54—C55 | 1.404 (8) |
C26—H26 | 0.9300 | C54—H54 | 0.9300 |
C27—C28 | 1.347 (11) | C55—C56 | 1.390 (8) |
C27—H27 | 0.9300 | C55—H55 | 0.9300 |
C28—H28 | 0.9300 | C56—H56 | 0.9300 |
C11—Fe1—C6 | 121.7 (2) | C41—Fe3—C38 | 66.6 (3) |
C11—Fe1—C7 | 158.5 (2) | C41—Fe3—C42 | 39.5 (3) |
C6—Fe1—C7 | 40.4 (2) | C38—Fe3—C42 | 39.6 (3) |
C11—Fe1—C12 | 40.5 (2) | C41—Fe3—C35 | 152.6 (4) |
C6—Fe1—C12 | 105.9 (2) | C38—Fe3—C35 | 129.4 (3) |
C7—Fe1—C12 | 123.2 (2) | C42—Fe3—C35 | 166.6 (4) |
C11—Fe1—C8 | 158.5 (2) | C41—Fe3—C40 | 40.7 (3) |
C6—Fe1—C8 | 68.3 (2) | C38—Fe3—C40 | 66.9 (3) |
C7—Fe1—C8 | 40.5 (2) | C42—Fe3—C40 | 67.3 (3) |
C12—Fe1—C8 | 160.4 (2) | C35—Fe3—C40 | 118.9 (2) |
C11—Fe1—C10 | 40.3 (2) | C41—Fe3—C39 | 67.1 (3) |
C6—Fe1—C10 | 158.6 (2) | C38—Fe3—C39 | 39.1 (3) |
C7—Fe1—C10 | 160.1 (2) | C42—Fe3—C39 | 66.3 (3) |
C12—Fe1—C10 | 67.7 (2) | C35—Fe3—C39 | 109.9 (2) |
C8—Fe1—C10 | 124.3 (2) | C40—Fe3—C39 | 40.1 (3) |
C11—Fe1—C5 | 105.47 (19) | C41—Fe3—C36 | 119.1 (3) |
C6—Fe1—C5 | 41.06 (17) | C38—Fe3—C36 | 166.6 (3) |
C7—Fe1—C5 | 68.5 (2) | C42—Fe3—C36 | 152.0 (4) |
C12—Fe1—C5 | 120.1 (2) | C35—Fe3—C36 | 40.3 (2) |
C8—Fe1—C5 | 68.7 (2) | C40—Fe3—C36 | 108.7 (2) |
C10—Fe1—C5 | 122.90 (19) | C39—Fe3—C36 | 129.6 (3) |
C11—Fe1—C13 | 67.7 (2) | C41—Fe3—C37 | 107.8 (2) |
C6—Fe1—C13 | 121.8 (2) | C38—Fe3—C37 | 151.7 (3) |
C7—Fe1—C13 | 109.1 (2) | C42—Fe3—C37 | 118.1 (3) |
C12—Fe1—C13 | 40.2 (2) | C35—Fe3—C37 | 68.7 (2) |
C8—Fe1—C13 | 125.7 (2) | C40—Fe3—C37 | 128.2 (3) |
C10—Fe1—C13 | 67.4 (2) | C39—Fe3—C37 | 166.8 (3) |
C5—Fe1—C13 | 156.5 (2) | C36—Fe3—C37 | 41.0 (2) |
C11—Fe1—C9 | 121.8 (2) | C41—Fe3—C34 | 165.5 (3) |
C6—Fe1—C9 | 68.3 (2) | C38—Fe3—C34 | 109.5 (3) |
C7—Fe1—C9 | 67.9 (2) | C42—Fe3—C34 | 128.7 (3) |
C12—Fe1—C9 | 156.7 (2) | C35—Fe3—C34 | 40.60 (19) |
C8—Fe1—C9 | 40.49 (19) | C40—Fe3—C34 | 152.3 (3) |
C10—Fe1—C9 | 109.0 (2) | C39—Fe3—C34 | 119.5 (2) |
C5—Fe1—C9 | 40.69 (18) | C36—Fe3—C34 | 68.1 (2) |
C13—Fe1—C9 | 162.0 (2) | C37—Fe3—C34 | 68.6 (2) |
C11—Fe1—C14 | 68.1 (2) | C41—Fe3—C33 | 127.6 (3) |
C6—Fe1—C14 | 158.2 (2) | C38—Fe3—C33 | 118.8 (3) |
C7—Fe1—C14 | 124.2 (2) | C42—Fe3—C33 | 108.3 (2) |
C12—Fe1—C14 | 67.8 (2) | C35—Fe3—C33 | 68.55 (19) |
C8—Fe1—C14 | 110.1 (2) | C40—Fe3—C33 | 166.1 (3) |
C10—Fe1—C14 | 40.4 (2) | C39—Fe3—C33 | 151.8 (3) |
C5—Fe1—C14 | 160.4 (2) | C36—Fe3—C33 | 68.57 (19) |
C13—Fe1—C14 | 40.0 (2) | C37—Fe3—C33 | 40.96 (17) |
C9—Fe1—C14 | 125.7 (2) | C34—Fe3—C33 | 40.66 (18) |
C2—N1—N2 | 106.2 (4) | C30—N5—N6 | 112.2 (4) |
C4—N2—N1 | 111.3 (4) | C30—N5—H5N | 127 (4) |
C4—N2—H2N | 131 (4) | N6—N5—H5N | 120 (4) |
N1—N2—H2N | 117 (4) | C32—N6—N5 | 104.8 (3) |
C2—C1—H1A | 109.5 | C30—C29—H29A | 109.5 |
C2—C1—H1B | 109.5 | C30—C29—H29B | 109.5 |
H1A—C1—H1B | 109.5 | H29A—C29—H29B | 109.5 |
C2—C1—H1C | 109.5 | C30—C29—H29C | 109.5 |
H1A—C1—H1C | 109.5 | H29A—C29—H29C | 109.5 |
H1B—C1—H1C | 109.5 | H29B—C29—H29C | 109.5 |
N1—C2—C3 | 109.6 (4) | N5—C30—C31 | 106.4 (4) |
N1—C2—C1 | 121.6 (4) | N5—C30—C29 | 121.9 (4) |
C3—C2—C1 | 128.9 (4) | C31—C30—C29 | 131.7 (4) |
C4—C3—C2 | 106.8 (4) | C30—C31—C32 | 106.1 (4) |
C4—C3—H3 | 126.6 | C30—C31—H31 | 126.9 |
C2—C3—H3 | 126.6 | C32—C31—H31 | 126.9 |
N2—C4—C3 | 106.0 (4) | N6—C32—C31 | 110.4 (4) |
N2—C4—C5 | 123.4 (4) | N6—C32—C33 | 118.9 (4) |
C3—C4—C5 | 130.5 (4) | C31—C32—C33 | 130.7 (4) |
C9—C5—C6 | 106.9 (4) | C34—C33—C37 | 107.4 (4) |
C9—C5—C4 | 128.6 (4) | C34—C33—C32 | 126.0 (4) |
C6—C5—C4 | 124.6 (4) | C37—C33—C32 | 126.7 (4) |
C9—C5—Fe1 | 69.9 (3) | C34—C33—Fe3 | 69.3 (2) |
C6—C5—Fe1 | 69.1 (3) | C37—C33—Fe3 | 69.0 (2) |
C4—C5—Fe1 | 125.7 (3) | C32—C33—Fe3 | 127.1 (3) |
C7—C6—C5 | 108.3 (5) | C35—C34—C33 | 108.4 (4) |
C7—C6—Fe1 | 70.0 (3) | C35—C34—Fe3 | 69.3 (3) |
C5—C6—Fe1 | 69.9 (3) | C33—C34—Fe3 | 70.0 (2) |
C7—C6—H6 | 125.9 | C35—C34—H34 | 125.8 |
C5—C6—H6 | 125.9 | C33—C34—H34 | 125.8 |
Fe1—C6—H6 | 125.9 | Fe3—C34—H34 | 125.8 |
C6—C7—C8 | 108.6 (4) | C36—C35—C34 | 108.4 (5) |
C6—C7—Fe1 | 69.6 (3) | C36—C35—Fe3 | 70.0 (3) |
C8—C7—Fe1 | 69.8 (3) | C34—C35—Fe3 | 70.1 (3) |
C6—C7—H7 | 125.7 | C36—C35—H35 | 125.8 |
C8—C7—H7 | 125.7 | C34—C35—H35 | 125.8 |
Fe1—C7—H7 | 126.4 | Fe3—C35—H35 | 125.8 |
C7—C8—C9 | 107.7 (5) | C35—C36—C37 | 108.5 (4) |
C7—C8—Fe1 | 69.7 (3) | C35—C36—Fe3 | 69.7 (3) |
C9—C8—Fe1 | 70.2 (3) | C37—C36—Fe3 | 69.6 (3) |
C7—C8—H8 | 126.1 | C35—C36—H36 | 125.7 |
C9—C8—H8 | 126.1 | C37—C36—H36 | 125.7 |
Fe1—C8—H8 | 125.6 | Fe3—C36—H36 | 125.7 |
C8—C9—C5 | 108.5 (4) | C36—C37—C33 | 107.4 (5) |
C8—C9—Fe1 | 69.4 (3) | C36—C37—Fe3 | 69.4 (3) |
C5—C9—Fe1 | 69.4 (3) | C33—C37—Fe3 | 70.0 (3) |
C8—C9—H9 | 125.7 | C36—C37—H37 | 126.3 |
C5—C9—H9 | 125.7 | C33—C37—H37 | 126.3 |
Fe1—C9—H9 | 127.1 | Fe3—C37—H37 | 126.3 |
C11—C10—C14 | 108.3 (5) | C39—C38—C42 | 108.8 (7) |
C11—C10—Fe1 | 69.2 (3) | C39—C38—Fe3 | 70.8 (4) |
C14—C10—Fe1 | 70.2 (3) | C42—C38—Fe3 | 70.3 (4) |
C11—C10—H10 | 125.8 | C39—C38—H38 | 125.6 |
C14—C10—H10 | 125.8 | C42—C38—H38 | 125.6 |
Fe1—C10—H10 | 126.3 | Fe3—C38—H38 | 125.6 |
C10—C11—C12 | 108.1 (4) | C38—C39—C40 | 108.7 (6) |
C10—C11—Fe1 | 70.5 (3) | C38—C39—Fe3 | 70.1 (4) |
C12—C11—Fe1 | 70.3 (3) | C40—C39—Fe3 | 69.8 (3) |
C10—C11—H11 | 125.9 | C38—C39—H39 | 125.6 |
C12—C11—H11 | 125.9 | C40—C39—H39 | 125.6 |
Fe1—C11—H11 | 124.8 | Fe3—C39—H39 | 125.6 |
C13—C12—C11 | 107.6 (5) | C39—C40—C41 | 106.1 (6) |
C13—C12—Fe1 | 70.1 (3) | C39—C40—Fe3 | 70.1 (3) |
C11—C12—Fe1 | 69.1 (3) | C41—C40—Fe3 | 69.2 (3) |
C13—C12—H12 | 126.2 | C39—C40—H40 | 126.9 |
C11—C12—H12 | 126.2 | C41—C40—H40 | 126.9 |
Fe1—C12—H12 | 126.1 | Fe3—C40—H40 | 126.9 |
C14—C13—C12 | 108.9 (5) | C42—C41—C40 | 108.2 (7) |
C14—C13—Fe1 | 70.3 (3) | C42—C41—Fe3 | 70.6 (4) |
C12—C13—Fe1 | 69.7 (3) | C40—C41—Fe3 | 70.1 (3) |
C14—C13—H13 | 125.6 | C42—C41—H41 | 125.9 |
C12—C13—H13 | 125.6 | C40—C41—H41 | 125.9 |
Fe1—C13—H13 | 126.1 | Fe3—C41—H41 | 125.9 |
C13—C14—C10 | 107.1 (5) | C41—C42—C38 | 108.3 (7) |
C13—C14—Fe1 | 69.7 (3) | C41—C42—Fe3 | 69.9 (4) |
C10—C14—Fe1 | 69.4 (3) | C38—C42—Fe3 | 70.1 (4) |
C13—C14—H14 | 126.4 | C41—C42—H42 | 125.9 |
C10—C14—H14 | 126.4 | C38—C42—H42 | 125.9 |
Fe1—C14—H14 | 126.0 | Fe3—C42—H42 | 125.9 |
C28—Fe2—C24 | 39.5 (3) | C53—Fe4—C52 | 40.9 (3) |
C28—Fe2—C27 | 39.1 (3) | C53—Fe4—C56 | 67.7 (3) |
C24—Fe2—C27 | 66.4 (3) | C52—Fe4—C56 | 40.2 (3) |
C28—Fe2—C26 | 65.9 (3) | C53—Fe4—C50 | 151.8 (3) |
C24—Fe2—C26 | 67.3 (3) | C52—Fe4—C50 | 117.9 (3) |
C27—Fe2—C26 | 38.9 (3) | C56—Fe4—C50 | 108.9 (2) |
C28—Fe2—C25 | 66.7 (3) | C53—Fe4—C49 | 165.8 (3) |
C24—Fe2—C25 | 40.6 (3) | C52—Fe4—C49 | 152.3 (3) |
C27—Fe2—C25 | 66.5 (3) | C56—Fe4—C49 | 119.6 (2) |
C26—Fe2—C25 | 40.3 (3) | C50—Fe4—C49 | 40.9 (2) |
C28—Fe2—C22 | 172.5 (4) | C53—Fe4—C51 | 118.5 (3) |
C24—Fe2—C22 | 134.6 (4) | C52—Fe4—C51 | 107.9 (2) |
C27—Fe2—C22 | 147.9 (3) | C56—Fe4—C51 | 128.4 (2) |
C26—Fe2—C22 | 118.1 (3) | C50—Fe4—C51 | 40.1 (2) |
C25—Fe2—C22 | 111.7 (3) | C49—Fe4—C51 | 67.8 (2) |
C28—Fe2—C23 | 145.9 (4) | C53—Fe4—C48 | 127.6 (2) |
C24—Fe2—C23 | 174.0 (4) | C52—Fe4—C48 | 165.8 (3) |
C27—Fe2—C23 | 116.3 (3) | C56—Fe4—C48 | 152.5 (3) |
C26—Fe2—C23 | 111.1 (2) | C50—Fe4—C48 | 68.8 (2) |
C25—Fe2—C23 | 134.5 (3) | C49—Fe4—C48 | 40.5 (2) |
C22—Fe2—C23 | 40.40 (18) | C51—Fe4—C48 | 68.5 (2) |
C28—Fe2—C21 | 132.8 (4) | C53—Fe4—C54 | 39.5 (2) |
C24—Fe2—C21 | 110.1 (3) | C52—Fe4—C54 | 67.4 (3) |
C27—Fe2—C21 | 170.7 (3) | C56—Fe4—C54 | 67.1 (2) |
C26—Fe2—C21 | 149.0 (3) | C50—Fe4—C54 | 167.3 (3) |
C25—Fe2—C21 | 117.0 (3) | C49—Fe4—C54 | 129.4 (3) |
C22—Fe2—C21 | 40.5 (2) | C51—Fe4—C54 | 151.8 (3) |
C23—Fe2—C21 | 68.1 (2) | C48—Fe4—C54 | 108.8 (2) |
C28—Fe2—C20 | 108.6 (3) | C53—Fe4—C55 | 67.4 (3) |
C24—Fe2—C20 | 114.4 (3) | C52—Fe4—C55 | 67.6 (3) |
C27—Fe2—C20 | 131.6 (3) | C56—Fe4—C55 | 39.9 (2) |
C26—Fe2—C20 | 169.9 (3) | C50—Fe4—C55 | 129.1 (3) |
C25—Fe2—C20 | 147.0 (3) | C49—Fe4—C55 | 109.6 (3) |
C22—Fe2—C20 | 68.4 (2) | C51—Fe4—C55 | 166.2 (2) |
C23—Fe2—C20 | 68.31 (19) | C48—Fe4—C55 | 119.1 (2) |
C21—Fe2—C20 | 40.81 (19) | C54—Fe4—C55 | 40.2 (2) |
C28—Fe2—C19 | 114.2 (3) | C53—Fe4—C47 | 107.6 (2) |
C24—Fe2—C19 | 144.7 (4) | C52—Fe4—C47 | 127.7 (3) |
C27—Fe2—C19 | 109.0 (2) | C56—Fe4—C47 | 166.0 (3) |
C26—Fe2—C19 | 132.3 (3) | C50—Fe4—C47 | 68.62 (19) |
C25—Fe2—C19 | 172.2 (3) | C49—Fe4—C47 | 68.22 (19) |
C22—Fe2—C19 | 68.45 (19) | C51—Fe4—C47 | 40.94 (18) |
C23—Fe2—C19 | 40.70 (17) | C48—Fe4—C47 | 40.76 (17) |
C21—Fe2—C19 | 68.52 (18) | C54—Fe4—C47 | 118.3 (2) |
C20—Fe2—C19 | 40.75 (17) | C55—Fe4—C47 | 152.1 (2) |
C18—N4—N3 | 104.3 (3) | N8—N7—C44 | 111.3 (4) |
C16—N3—N4 | 113.2 (4) | N8—N7—H7N | 119 (4) |
C16—N3—H3N | 129 (4) | C44—N7—H7N | 129 (4) |
N4—N3—H3N | 117 (4) | C46—N8—N7 | 106.1 (3) |
C16—C15—H15A | 109.5 | C44—C43—H43A | 109.5 |
C16—C15—H15B | 109.5 | C44—C43—H43B | 109.5 |
H15A—C15—H15B | 109.5 | H43A—C43—H43B | 109.5 |
C16—C15—H15C | 109.5 | C44—C43—H43C | 109.5 |
H15A—C15—H15C | 109.5 | H43A—C43—H43C | 109.5 |
H15B—C15—H15C | 109.5 | H43B—C43—H43C | 109.5 |
N3—C16—C17 | 106.2 (4) | N7—C44—C45 | 106.9 (4) |
N3—C16—C15 | 121.9 (4) | N7—C44—C43 | 121.0 (4) |
C17—C16—C15 | 131.8 (4) | C45—C44—C43 | 132.1 (4) |
C16—C17—C18 | 105.5 (4) | C44—C45—C46 | 106.2 (4) |
C16—C17—H17 | 127.2 | C44—C45—H45 | 126.9 |
C18—C17—H17 | 127.2 | C46—C45—H45 | 126.9 |
N4—C18—C17 | 110.6 (4) | N8—C46—C45 | 109.5 (4) |
N4—C18—C19 | 120.8 (4) | N8—C46—C47 | 120.7 (4) |
C17—C18—C19 | 128.5 (4) | C45—C46—C47 | 129.8 (4) |
C23—C19—C20 | 107.3 (4) | C48—C47—C51 | 107.1 (4) |
C23—C19—C18 | 127.6 (4) | C48—C47—C46 | 126.9 (4) |
C20—C19—C18 | 125.1 (4) | C51—C47—C46 | 126.1 (4) |
C23—C19—Fe2 | 69.3 (2) | C48—C47—Fe4 | 69.4 (2) |
C20—C19—Fe2 | 69.5 (2) | C51—C47—Fe4 | 69.0 (3) |
C18—C19—Fe2 | 127.1 (3) | C46—C47—Fe4 | 126.3 (3) |
C21—C20—C19 | 107.8 (4) | C49—C48—C47 | 107.6 (5) |
C21—C20—Fe2 | 69.5 (3) | C49—C48—Fe4 | 69.3 (3) |
C19—C20—Fe2 | 69.8 (2) | C47—C48—Fe4 | 69.9 (3) |
C21—C20—H20 | 126.1 | C49—C48—H48 | 126.2 |
C19—C20—H20 | 126.1 | C47—C48—H48 | 126.2 |
Fe2—C20—H20 | 126.2 | Fe4—C48—H48 | 126.1 |
C22—C21—C20 | 108.1 (4) | C48—C49—C50 | 108.8 (5) |
C22—C21—Fe2 | 69.6 (3) | C48—C49—Fe4 | 70.1 (3) |
C20—C21—Fe2 | 69.7 (3) | C50—C49—Fe4 | 69.5 (3) |
C22—C21—H21 | 126.0 | C48—C49—H49 | 125.6 |
C20—C21—H21 | 126.0 | C50—C49—H49 | 125.6 |
Fe2—C21—H21 | 126.3 | Fe4—C49—H49 | 126.4 |
C23—C22—C21 | 108.1 (4) | C51—C50—C49 | 107.5 (5) |
C23—C22—Fe2 | 69.8 (3) | C51—C50—Fe4 | 70.1 (3) |
C21—C22—Fe2 | 69.9 (3) | C49—C50—Fe4 | 69.6 (3) |
C23—C22—H22 | 125.9 | C51—C50—H50 | 126.2 |
C21—C22—H22 | 125.9 | C49—C50—H50 | 126.2 |
Fe2—C22—H22 | 125.9 | Fe4—C50—H50 | 125.6 |
C22—C23—C19 | 108.7 (4) | C50—C51—C47 | 109.0 (5) |
C22—C23—Fe2 | 69.8 (3) | C50—C51—Fe4 | 69.8 (3) |
C19—C23—Fe2 | 70.0 (3) | C47—C51—Fe4 | 70.0 (3) |
C22—C23—H23 | 125.7 | C50—C51—H51 | 125.5 |
C19—C23—H23 | 125.7 | C47—C51—H51 | 125.5 |
Fe2—C23—H23 | 126.1 | Fe4—C51—H51 | 126.3 |
C28—C24—C25 | 107.3 (7) | C56—C52—C53 | 106.9 (6) |
C28—C24—Fe2 | 70.2 (4) | C56—C52—Fe4 | 70.0 (3) |
C25—C24—Fe2 | 70.5 (4) | C53—C52—Fe4 | 69.4 (3) |
C28—C24—H24 | 126.4 | C56—C52—H52 | 126.6 |
C25—C24—H24 | 126.4 | C53—C52—H52 | 126.6 |
Fe2—C24—H24 | 124.5 | Fe4—C52—H52 | 125.6 |
C26—C25—C24 | 106.4 (7) | C54—C53—C52 | 108.2 (6) |
C26—C25—Fe2 | 69.9 (3) | C54—C53—Fe4 | 71.0 (4) |
C24—C25—Fe2 | 68.9 (4) | C52—C53—Fe4 | 69.7 (3) |
C26—C25—H25 | 126.8 | C54—C53—H53 | 125.9 |
C24—C25—H25 | 126.8 | C52—C53—H53 | 125.9 |
Fe2—C25—H25 | 126.0 | Fe4—C53—H53 | 125.0 |
C27—C26—C25 | 107.8 (7) | C53—C54—C55 | 108.6 (6) |
C27—C26—Fe2 | 70.0 (4) | C53—C54—Fe4 | 69.5 (3) |
C25—C26—Fe2 | 69.9 (4) | C55—C54—Fe4 | 69.9 (3) |
C27—C26—H26 | 126.1 | C53—C54—H54 | 125.7 |
C25—C26—H26 | 126.1 | C55—C54—H54 | 125.7 |
Fe2—C26—H26 | 125.6 | Fe4—C54—H54 | 126.5 |
C28—C27—C26 | 109.2 (7) | C56—C55—C54 | 107.4 (6) |
C28—C27—Fe2 | 70.1 (4) | C56—C55—Fe4 | 69.5 (3) |
C26—C27—Fe2 | 71.1 (4) | C54—C55—Fe4 | 69.9 (3) |
C28—C27—H27 | 125.4 | C56—C55—H55 | 126.3 |
C26—C27—H27 | 125.4 | C54—C55—H55 | 126.3 |
Fe2—C27—H27 | 125.0 | Fe4—C55—H55 | 125.8 |
C27—C28—C24 | 109.3 (8) | C55—C56—C52 | 108.9 (6) |
C27—C28—Fe2 | 70.8 (4) | C55—C56—Fe4 | 70.6 (3) |
C24—C28—Fe2 | 70.3 (5) | C52—C56—Fe4 | 69.8 (3) |
C27—C28—H28 | 125.4 | C55—C56—H56 | 125.6 |
C24—C28—H28 | 125.4 | C52—C56—H56 | 125.6 |
Fe2—C28—H28 | 125.1 | Fe4—C56—H56 | 125.6 |
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2N···N4 | 0.84 (5) | 2.07 (5) | 2.896 (5) | 168 (5) |
N3—H3N···N8 | 0.85 (7) | 1.99 (7) | 2.812 (6) | 165 (7) |
N5—H5N···N1 | 0.83 (7) | 2.11 (7) | 2.900 (5) | 160 (7) |
N7—H7N···N6 | 0.88 (7) | 2.06 (6) | 2.915 (5) | 166 (6) |
C1—H1B···Cg1i | 0.96 | 3.00 | 3.554 (6) | 118 |
C1—H1B···Cg10i | 0.96 | 2.98 | 3.496 (6) | 115 |
C51—H51···Cg3ii | 0.93 | 2.86 | 3.674 (6) | 146 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, y−1, z. |
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