Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618015255/qs3077sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229618015255/qs30779sup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229618015255/qs307710sup3.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618015255/qs3077sup4.pdf |
CCDC references: 1875771; 1875770
For both structures, data collection: APEX2 (Bruker, 2014); cell refinement: SAINT (Bruker, 2014); data reduction: SAINT (Bruker, 2014); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015) and SHELXLE (Hübschle et al., 2011); software used to prepare material for publication: publCIF (Westrip, 2010).
[Fe(C20H18N3)4] | F(000) = 2752 |
Mr = 1313.19 | Dx = 1.059 Mg m−3 |
Monoclinic, P21/c | Cu Kα radiation, λ = 1.54178 Å |
a = 21.758 (2) Å | Cell parameters from 8887 reflections |
b = 12.7682 (13) Å | θ = 3.0–65.8° |
c = 31.382 (3) Å | µ = 3.17 mm−1 |
β = 109.191 (5)° | T = 100 K |
V = 8233.7 (14) Å3 | Rod, red |
Z = 4 | 0.11 × 0.06 × 0.05 mm |
Bruker Prospector CCD diffractometer | 14191 independent reflections |
Radiation source: I-mu-S microsource X-ray tube | 8827 reflections with I > 2σ(I) |
Laterally graded multilayer (Goebel) mirror monochromator | Rint = 0.133 |
ω and phi scans | θmax = 66.9°, θmin = 2.2° |
Absorption correction: multi-scan (APEX2; Bruker, 2014) | h = −25→25 |
Tmin = 0.478, Tmax = 0.753 | k = −14→15 |
52565 measured reflections | l = −23→37 |
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)] = 0.076 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.193 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0816P)2 + 5.4245P] where P = (Fo2 + 2Fc2)/3 |
14191 reflections | (Δ/σ)max < 0.001 |
855 parameters | Δρmax = 0.79 e Å−3 |
0 restraints | Δρmin = −0.54 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. The structure contains solvent accessible voids of 2479.0 Ang3 (30% of the unit cell volume). The the residual electron density peaks were not arranged in an interpretable pattern. The hkl file was thus corrected using reverse Fourier transform methods using the SQUEEZE routine (P. van der Sluis & Spek (1990). Acta Cryst. A46, 194-201) as implemented in the program Platon. The resultant files were used in the further refinement. (The FAB file with details of the Squeeze results is appended to this cif file). The Squeeze procedure corrected for 569.8 electrons within the solvent accesible voids, equivalent of eight molecules of tetrahydro furane (the crystallization solvent). |
x | y | z | Uiso*/Ueq | ||
C1 | 0.2847 (2) | 0.3704 (4) | 0.38404 (15) | 0.0336 (11) | |
C2 | 0.2243 (2) | 0.3887 (4) | 0.35057 (15) | 0.0339 (11) | |
H2 | 0.2097 | 0.3425 | 0.3255 | 0.041* | |
C3 | 0.1860 (2) | 0.4723 (4) | 0.35341 (17) | 0.0418 (13) | |
H3 | 0.1453 | 0.4826 | 0.3304 | 0.050* | |
C4 | 0.2056 (3) | 0.5413 (4) | 0.38898 (18) | 0.0509 (15) | |
H4 | 0.1784 | 0.5977 | 0.3914 | 0.061* | |
C5 | 0.2668 (2) | 0.5262 (4) | 0.42160 (17) | 0.0462 (14) | |
H5 | 0.2819 | 0.5747 | 0.4457 | 0.055* | |
C6 | 0.3053 (2) | 0.4428 (4) | 0.41940 (16) | 0.0367 (12) | |
C7 | 0.4093 (2) | 0.5186 (4) | 0.45291 (16) | 0.0395 (12) | |
C8 | 0.4367 (2) | 0.5861 (4) | 0.48879 (17) | 0.0457 (14) | |
H8 | 0.4317 | 0.5719 | 0.5172 | 0.055* | |
C9 | 0.4713 (3) | 0.6743 (4) | 0.48399 (19) | 0.0510 (15) | |
H9 | 0.4911 | 0.7186 | 0.5091 | 0.061* | |
C10 | 0.4768 (3) | 0.6969 (4) | 0.4424 (2) | 0.0552 (16) | |
H10 | 0.4971 | 0.7602 | 0.4383 | 0.066* | |
C11 | 0.4526 (2) | 0.6272 (4) | 0.40623 (18) | 0.0487 (14) | |
H11 | 0.4584 | 0.6421 | 0.3781 | 0.058* | |
C12 | 0.4198 (2) | 0.5352 (4) | 0.41123 (16) | 0.0398 (12) | |
C13 | 0.4224 (2) | 0.3570 (4) | 0.38532 (15) | 0.0364 (12) | |
C14 | 0.4872 (2) | 0.3433 (4) | 0.39039 (16) | 0.0413 (12) | |
H14 | 0.5136 | 0.4031 | 0.3915 | 0.050* | |
C15 | 0.5148 (3) | 0.2450 (4) | 0.39382 (17) | 0.0494 (14) | |
H15 | 0.5597 | 0.2367 | 0.3975 | 0.059* | |
C16 | 0.4750 (2) | 0.1579 (4) | 0.39176 (16) | 0.0446 (13) | |
H16 | 0.4925 | 0.0893 | 0.3932 | 0.053* | |
C17 | 0.4108 (2) | 0.1712 (4) | 0.38768 (15) | 0.0362 (11) | |
H17 | 0.3846 | 0.1109 | 0.3861 | 0.043* | |
C18 | 0.3823 (2) | 0.2705 (4) | 0.38573 (15) | 0.0336 (11) | |
C19 | 0.3620 (2) | 0.4097 (4) | 0.49871 (16) | 0.0444 (13) | |
H19A | 0.3348 | 0.3473 | 0.4966 | 0.067* | |
H19B | 0.3417 | 0.4697 | 0.5083 | 0.067* | |
H19C | 0.4052 | 0.3973 | 0.5208 | 0.067* | |
C20 | 0.3840 (3) | 0.4952 (4) | 0.33024 (16) | 0.0550 (15) | |
H20A | 0.3566 | 0.4434 | 0.3095 | 0.083* | |
H20B | 0.4257 | 0.5011 | 0.3249 | 0.083* | |
H20C | 0.3620 | 0.5633 | 0.3251 | 0.083* | |
C21 | 0.1671 (2) | 0.1208 (3) | 0.31601 (14) | 0.0284 (10) | |
C22 | 0.1206 (2) | 0.1744 (3) | 0.32995 (14) | 0.0285 (10) | |
H22 | 0.1141 | 0.1550 | 0.3574 | 0.034* | |
C23 | 0.0841 (2) | 0.2552 (3) | 0.30420 (15) | 0.0304 (10) | |
H23 | 0.0532 | 0.2909 | 0.3143 | 0.036* | |
C24 | 0.0924 (2) | 0.2842 (4) | 0.26395 (15) | 0.0334 (11) | |
H24 | 0.0662 | 0.3374 | 0.2457 | 0.040* | |
C25 | 0.1398 (2) | 0.2342 (4) | 0.25073 (15) | 0.0320 (11) | |
H25 | 0.1467 | 0.2555 | 0.2237 | 0.038* | |
C26 | 0.1770 (2) | 0.1544 (4) | 0.27575 (14) | 0.0313 (11) | |
C27 | 0.2018 (2) | 0.0586 (4) | 0.21864 (15) | 0.0380 (12) | |
C28 | 0.2236 (3) | 0.0819 (4) | 0.18263 (17) | 0.0528 (15) | |
H28 | 0.2593 | 0.1282 | 0.1870 | 0.063* | |
C29 | 0.1935 (3) | 0.0383 (5) | 0.14064 (18) | 0.0631 (18) | |
H29 | 0.2095 | 0.0540 | 0.1166 | 0.076* | |
C30 | 0.1410 (3) | −0.0274 (5) | 0.13302 (17) | 0.0627 (18) | |
H30 | 0.1192 | −0.0539 | 0.1036 | 0.075* | |
C31 | 0.1202 (3) | −0.0548 (4) | 0.16902 (15) | 0.0470 (14) | |
H31 | 0.0844 | −0.1014 | 0.1641 | 0.056* | |
C32 | 0.1507 (2) | −0.0152 (4) | 0.21207 (15) | 0.0376 (12) | |
C33 | 0.1904 (2) | −0.0967 (4) | 0.28417 (15) | 0.0356 (11) | |
C34 | 0.2103 (3) | −0.1934 (4) | 0.27291 (17) | 0.0436 (13) | |
H34 | 0.1873 | −0.2231 | 0.2443 | 0.052* | |
C35 | 0.2626 (3) | −0.2482 (4) | 0.30196 (19) | 0.0604 (17) | |
H35 | 0.2749 | −0.3147 | 0.2939 | 0.072* | |
C36 | 0.2962 (3) | −0.2022 (5) | 0.34327 (18) | 0.0571 (16) | |
H36 | 0.3320 | −0.2378 | 0.3638 | 0.069* | |
C37 | 0.2781 (2) | −0.1059 (4) | 0.35466 (15) | 0.0386 (12) | |
H37 | 0.3031 | −0.0749 | 0.3825 | 0.046* | |
C38 | 0.2235 (2) | −0.0516 (4) | 0.32614 (14) | 0.0301 (10) | |
C39 | 0.2869 (2) | 0.1660 (4) | 0.27151 (16) | 0.0429 (13) | |
H39A | 0.3206 | 0.1233 | 0.2655 | 0.064* | |
H39B | 0.3015 | 0.1867 | 0.3034 | 0.064* | |
H39C | 0.2788 | 0.2288 | 0.2525 | 0.064* | |
C40 | 0.0735 (2) | −0.0973 (4) | 0.24384 (15) | 0.0366 (12) | |
H40A | 0.0389 | −0.0560 | 0.2226 | 0.055* | |
H40B | 0.0650 | −0.1033 | 0.2726 | 0.055* | |
H40C | 0.0745 | −0.1674 | 0.2314 | 0.055* | |
C41 | 0.2244 (2) | 0.1888 (4) | 0.46888 (15) | 0.0305 (11) | |
C42 | 0.1949 (2) | 0.2835 (4) | 0.45118 (16) | 0.0345 (11) | |
H42 | 0.1842 | 0.2963 | 0.4198 | 0.041* | |
C43 | 0.1809 (3) | 0.3585 (4) | 0.47771 (19) | 0.0470 (13) | |
H43 | 0.1602 | 0.4217 | 0.4646 | 0.056* | |
C44 | 0.1968 (3) | 0.3425 (4) | 0.5234 (2) | 0.0585 (16) | |
H44 | 0.1886 | 0.3953 | 0.5422 | 0.070* | |
C45 | 0.2250 (3) | 0.2480 (4) | 0.54172 (17) | 0.0469 (14) | |
H45 | 0.2361 | 0.2370 | 0.5733 | 0.056* | |
C46 | 0.2375 (2) | 0.1695 (4) | 0.51516 (15) | 0.0356 (11) | |
C47 | 0.2139 (2) | −0.0121 (4) | 0.52683 (15) | 0.0350 (11) | |
C48 | 0.1787 (2) | −0.0102 (4) | 0.55643 (16) | 0.0427 (12) | |
H48 | 0.1885 | 0.0425 | 0.5791 | 0.051* | |
C49 | 0.1303 (3) | −0.0812 (5) | 0.55451 (17) | 0.0517 (14) | |
H49 | 0.1075 | −0.0789 | 0.5757 | 0.062* | |
C50 | 0.1159 (3) | −0.1555 (4) | 0.52102 (17) | 0.0467 (13) | |
H50 | 0.0826 | −0.2054 | 0.5189 | 0.056* | |
C51 | 0.1492 (2) | −0.1588 (4) | 0.49038 (16) | 0.0427 (13) | |
H51 | 0.1375 | −0.2096 | 0.4670 | 0.051* | |
C52 | 0.1998 (2) | −0.0884 (4) | 0.49323 (14) | 0.0319 (11) | |
C53 | 0.2967 (2) | −0.0500 (4) | 0.47170 (15) | 0.0334 (11) | |
C54 | 0.3533 (2) | −0.1058 (4) | 0.49256 (15) | 0.0400 (12) | |
H54 | 0.3512 | −0.1785 | 0.4984 | 0.048* | |
C55 | 0.4128 (2) | −0.0553 (4) | 0.50488 (17) | 0.0474 (14) | |
H55 | 0.4515 | −0.0936 | 0.5192 | 0.057* | |
C56 | 0.4163 (2) | 0.0504 (4) | 0.49650 (17) | 0.0459 (13) | |
H56 | 0.4573 | 0.0849 | 0.5053 | 0.055* | |
C57 | 0.3599 (2) | 0.1058 (4) | 0.47530 (15) | 0.0371 (12) | |
H57 | 0.3625 | 0.1784 | 0.4694 | 0.044* | |
C58 | 0.2997 (2) | 0.0570 (4) | 0.46250 (14) | 0.0309 (11) | |
C59 | 0.3147 (2) | 0.0667 (4) | 0.57586 (15) | 0.0479 (14) | |
H59A | 0.3490 | 0.1159 | 0.5752 | 0.058* | |
H59B | 0.3329 | −0.0041 | 0.5817 | 0.058* | |
H59C | 0.2973 | 0.0870 | 0.5998 | 0.058* | |
C60 | 0.2344 (3) | −0.2094 (4) | 0.44436 (16) | 0.0427 (13) | |
H60A | 0.1900 | −0.2332 | 0.4282 | 0.064* | |
H60B | 0.2536 | −0.2539 | 0.4709 | 0.064* | |
H60C | 0.2607 | −0.2139 | 0.4244 | 0.064* | |
C61 | 0.0408 (2) | 0.0432 (3) | 0.39382 (13) | 0.0273 (10) | |
C62 | 0.0637 (2) | 0.1056 (4) | 0.43271 (14) | 0.0309 (11) | |
H62 | 0.1019 | 0.0843 | 0.4561 | 0.037* | |
C63 | 0.0333 (2) | 0.1961 (3) | 0.43842 (14) | 0.0313 (11) | |
H63 | 0.0513 | 0.2370 | 0.4649 | 0.038* | |
C64 | −0.0238 (2) | 0.2280 (4) | 0.40555 (15) | 0.0342 (11) | |
H64 | −0.0452 | 0.2909 | 0.4088 | 0.041* | |
C65 | −0.0486 (2) | 0.1649 (3) | 0.36772 (14) | 0.0291 (10) | |
H65 | −0.0884 | 0.1846 | 0.3455 | 0.035* | |
C66 | −0.0181 (2) | 0.0751 (3) | 0.36100 (13) | 0.0257 (10) | |
C67 | −0.1073 (2) | −0.0313 (4) | 0.31871 (14) | 0.0325 (11) | |
C68 | −0.1663 (2) | −0.0093 (4) | 0.28458 (15) | 0.0372 (12) | |
H68 | −0.1667 | 0.0356 | 0.2604 | 0.045* | |
C69 | −0.2235 (2) | −0.0522 (4) | 0.28602 (16) | 0.0427 (13) | |
H69 | −0.2631 | −0.0365 | 0.2628 | 0.051* | |
C70 | −0.2242 (2) | −0.1180 (4) | 0.32079 (16) | 0.0411 (12) | |
H70 | −0.2641 | −0.1455 | 0.3221 | 0.049* | |
C71 | −0.1657 (2) | −0.1435 (4) | 0.35389 (15) | 0.0348 (11) | |
H71 | −0.1658 | −0.1907 | 0.3773 | 0.042* | |
C72 | −0.1073 (2) | −0.1012 (4) | 0.35337 (14) | 0.0317 (11) | |
C73 | −0.0028 (2) | −0.1795 (4) | 0.36796 (14) | 0.0320 (11) | |
C74 | −0.0188 (2) | −0.2791 (4) | 0.34968 (15) | 0.0356 (11) | |
H74 | −0.0590 | −0.3087 | 0.3496 | 0.043* | |
C75 | 0.0201 (2) | −0.3376 (4) | 0.33164 (15) | 0.0393 (12) | |
H75 | 0.0075 | −0.4055 | 0.3195 | 0.047* | |
C76 | 0.0781 (2) | −0.2930 (4) | 0.33209 (14) | 0.0356 (11) | |
H76 | 0.1059 | −0.3306 | 0.3197 | 0.043* | |
C77 | 0.0964 (2) | −0.1947 (4) | 0.35019 (14) | 0.0325 (11) | |
H77 | 0.1368 | −0.1667 | 0.3501 | 0.039* | |
C78 | 0.0569 (2) | −0.1339 (3) | 0.36900 (13) | 0.0280 (10) | |
C79 | −0.0450 (2) | 0.0685 (4) | 0.27994 (14) | 0.0354 (11) | |
H79A | −0.0621 | 0.0224 | 0.2537 | 0.053* | |
H79B | 0.0001 | 0.0873 | 0.2835 | 0.053* | |
H79C | −0.0715 | 0.1321 | 0.2754 | 0.053* | |
C80 | −0.0478 (2) | −0.1707 (4) | 0.42861 (15) | 0.0432 (13) | |
H80A | −0.0658 | −0.2417 | 0.4235 | 0.065* | |
H80B | −0.0751 | −0.1268 | 0.4408 | 0.065* | |
H80C | −0.0035 | −0.1731 | 0.4502 | 0.065* | |
Fe1 | 0.17367 (3) | 0.00329 (6) | 0.40199 (2) | 0.02762 (18) | |
Fe2 | 0.25881 (3) | 0.15927 (6) | 0.38298 (2) | 0.03122 (19) | |
N1 | 0.31703 (17) | 0.2743 (3) | 0.38190 (12) | 0.0315 (9) | |
N2 | 0.36834 (18) | 0.4317 (3) | 0.45443 (13) | 0.0384 (10) | |
N3 | 0.39530 (19) | 0.4622 (3) | 0.37670 (13) | 0.0399 (10) | |
N4 | 0.20378 (16) | 0.0392 (3) | 0.34477 (11) | 0.0277 (8) | |
N5 | 0.22650 (18) | 0.1048 (3) | 0.26126 (12) | 0.0374 (10) | |
N6 | 0.13593 (18) | −0.0458 (3) | 0.25134 (12) | 0.0330 (9) | |
N7 | 0.24007 (17) | 0.1133 (3) | 0.44047 (11) | 0.0292 (9) | |
N8 | 0.26247 (18) | 0.0687 (3) | 0.53236 (12) | 0.0344 (9) | |
N9 | 0.23263 (18) | −0.0987 (3) | 0.45908 (11) | 0.0317 (9) | |
N10 | 0.08062 (16) | −0.0371 (3) | 0.38772 (11) | 0.0268 (8) | |
N11 | −0.04708 (17) | 0.0144 (3) | 0.32030 (11) | 0.0298 (9) | |
N12 | −0.04644 (17) | −0.1268 (3) | 0.38618 (11) | 0.0282 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.028 (2) | 0.033 (3) | 0.035 (3) | −0.002 (2) | 0.004 (2) | 0.002 (2) |
C2 | 0.034 (3) | 0.026 (3) | 0.035 (3) | −0.001 (2) | 0.002 (2) | 0.001 (2) |
C3 | 0.031 (3) | 0.034 (3) | 0.046 (3) | 0.003 (2) | −0.007 (2) | −0.001 (2) |
C4 | 0.039 (3) | 0.038 (3) | 0.061 (4) | 0.016 (2) | −0.004 (3) | −0.006 (3) |
C5 | 0.040 (3) | 0.042 (3) | 0.046 (3) | 0.004 (2) | −0.001 (2) | −0.009 (2) |
C6 | 0.022 (2) | 0.040 (3) | 0.041 (3) | 0.005 (2) | 0.000 (2) | 0.003 (2) |
C7 | 0.029 (3) | 0.035 (3) | 0.041 (3) | 0.007 (2) | −0.007 (2) | 0.005 (2) |
C8 | 0.036 (3) | 0.043 (3) | 0.045 (3) | 0.007 (3) | −0.004 (2) | −0.004 (2) |
C9 | 0.039 (3) | 0.045 (3) | 0.048 (3) | 0.003 (3) | −0.014 (2) | −0.006 (3) |
C10 | 0.040 (3) | 0.043 (3) | 0.063 (4) | −0.003 (3) | −0.010 (3) | 0.003 (3) |
C11 | 0.034 (3) | 0.051 (3) | 0.046 (3) | −0.004 (3) | −0.008 (2) | 0.009 (3) |
C12 | 0.033 (3) | 0.038 (3) | 0.035 (3) | 0.005 (2) | −0.007 (2) | 0.004 (2) |
C13 | 0.027 (2) | 0.044 (3) | 0.032 (3) | 0.001 (2) | 0.0016 (19) | 0.002 (2) |
C14 | 0.036 (3) | 0.050 (3) | 0.036 (3) | −0.007 (3) | 0.010 (2) | 0.002 (2) |
C15 | 0.032 (3) | 0.063 (4) | 0.051 (3) | 0.007 (3) | 0.011 (2) | 0.005 (3) |
C16 | 0.038 (3) | 0.055 (4) | 0.040 (3) | 0.012 (3) | 0.012 (2) | −0.002 (3) |
C17 | 0.032 (3) | 0.042 (3) | 0.032 (3) | 0.000 (2) | 0.007 (2) | −0.001 (2) |
C18 | 0.031 (3) | 0.038 (3) | 0.029 (2) | 0.001 (2) | 0.0057 (19) | 0.003 (2) |
C19 | 0.038 (3) | 0.050 (3) | 0.036 (3) | 0.002 (3) | −0.001 (2) | −0.007 (2) |
C20 | 0.059 (4) | 0.058 (4) | 0.034 (3) | −0.005 (3) | −0.003 (2) | 0.011 (3) |
C21 | 0.026 (2) | 0.028 (2) | 0.025 (2) | 0.000 (2) | 0.0004 (18) | −0.0003 (19) |
C22 | 0.026 (2) | 0.035 (3) | 0.025 (2) | −0.003 (2) | 0.0080 (18) | −0.001 (2) |
C23 | 0.024 (2) | 0.027 (3) | 0.039 (3) | 0.0000 (19) | 0.0082 (19) | −0.003 (2) |
C24 | 0.024 (2) | 0.036 (3) | 0.036 (3) | −0.003 (2) | 0.0033 (19) | 0.008 (2) |
C25 | 0.026 (2) | 0.040 (3) | 0.027 (2) | −0.004 (2) | 0.0046 (19) | 0.003 (2) |
C26 | 0.024 (2) | 0.042 (3) | 0.026 (2) | −0.007 (2) | 0.0050 (18) | −0.005 (2) |
C27 | 0.038 (3) | 0.050 (3) | 0.027 (3) | 0.002 (2) | 0.012 (2) | 0.001 (2) |
C28 | 0.067 (4) | 0.062 (4) | 0.036 (3) | −0.006 (3) | 0.025 (3) | −0.007 (3) |
C29 | 0.093 (5) | 0.073 (4) | 0.030 (3) | −0.016 (4) | 0.030 (3) | −0.007 (3) |
C30 | 0.095 (5) | 0.070 (4) | 0.020 (3) | −0.008 (4) | 0.015 (3) | −0.008 (3) |
C31 | 0.067 (4) | 0.041 (3) | 0.028 (3) | −0.002 (3) | 0.008 (2) | −0.006 (2) |
C32 | 0.041 (3) | 0.043 (3) | 0.024 (2) | 0.010 (2) | 0.005 (2) | 0.002 (2) |
C33 | 0.036 (3) | 0.035 (3) | 0.034 (3) | 0.003 (2) | 0.009 (2) | −0.005 (2) |
C34 | 0.047 (3) | 0.040 (3) | 0.039 (3) | 0.011 (3) | 0.007 (2) | −0.005 (2) |
C35 | 0.067 (4) | 0.048 (4) | 0.057 (4) | 0.029 (3) | 0.008 (3) | −0.014 (3) |
C36 | 0.054 (4) | 0.064 (4) | 0.046 (3) | 0.026 (3) | 0.007 (3) | −0.001 (3) |
C37 | 0.035 (3) | 0.048 (3) | 0.030 (3) | 0.012 (2) | 0.007 (2) | 0.000 (2) |
C38 | 0.025 (2) | 0.040 (3) | 0.027 (2) | 0.006 (2) | 0.0103 (18) | 0.002 (2) |
C39 | 0.028 (3) | 0.064 (4) | 0.037 (3) | −0.002 (3) | 0.012 (2) | −0.002 (3) |
C40 | 0.039 (3) | 0.035 (3) | 0.031 (3) | 0.002 (2) | 0.004 (2) | 0.000 (2) |
C41 | 0.022 (2) | 0.037 (3) | 0.033 (3) | −0.002 (2) | 0.0090 (18) | −0.008 (2) |
C42 | 0.035 (3) | 0.035 (3) | 0.036 (3) | 0.000 (2) | 0.016 (2) | −0.003 (2) |
C43 | 0.050 (3) | 0.037 (3) | 0.059 (4) | 0.000 (3) | 0.024 (3) | −0.011 (3) |
C44 | 0.073 (4) | 0.042 (4) | 0.072 (4) | −0.008 (3) | 0.039 (3) | −0.023 (3) |
C45 | 0.064 (4) | 0.047 (3) | 0.036 (3) | −0.007 (3) | 0.025 (3) | −0.014 (3) |
C46 | 0.038 (3) | 0.035 (3) | 0.035 (3) | −0.010 (2) | 0.013 (2) | −0.013 (2) |
C47 | 0.039 (3) | 0.035 (3) | 0.027 (2) | 0.001 (2) | 0.006 (2) | 0.005 (2) |
C48 | 0.047 (3) | 0.050 (3) | 0.035 (3) | −0.008 (3) | 0.019 (2) | −0.003 (2) |
C49 | 0.058 (4) | 0.067 (4) | 0.037 (3) | −0.008 (3) | 0.025 (3) | −0.001 (3) |
C50 | 0.044 (3) | 0.055 (4) | 0.042 (3) | −0.007 (3) | 0.015 (2) | 0.011 (3) |
C51 | 0.041 (3) | 0.045 (3) | 0.034 (3) | −0.003 (3) | 0.001 (2) | −0.001 (2) |
C52 | 0.034 (3) | 0.036 (3) | 0.023 (2) | −0.001 (2) | 0.0043 (19) | 0.003 (2) |
C53 | 0.029 (2) | 0.043 (3) | 0.029 (2) | 0.007 (2) | 0.0106 (19) | 0.000 (2) |
C54 | 0.043 (3) | 0.044 (3) | 0.033 (3) | 0.009 (2) | 0.013 (2) | 0.010 (2) |
C55 | 0.024 (3) | 0.058 (4) | 0.054 (3) | 0.012 (3) | 0.004 (2) | 0.012 (3) |
C56 | 0.032 (3) | 0.054 (4) | 0.050 (3) | 0.001 (3) | 0.010 (2) | 0.006 (3) |
C57 | 0.029 (3) | 0.049 (3) | 0.031 (3) | 0.006 (2) | 0.006 (2) | 0.006 (2) |
C58 | 0.028 (2) | 0.037 (3) | 0.029 (2) | 0.005 (2) | 0.0102 (19) | −0.003 (2) |
C59 | 0.045 (3) | 0.067 (4) | 0.027 (3) | −0.012 (3) | 0.006 (2) | −0.007 (3) |
C60 | 0.053 (3) | 0.033 (3) | 0.035 (3) | 0.003 (2) | 0.004 (2) | −0.002 (2) |
C61 | 0.027 (2) | 0.034 (3) | 0.021 (2) | −0.002 (2) | 0.0083 (18) | −0.0014 (19) |
C62 | 0.029 (2) | 0.036 (3) | 0.027 (2) | 0.000 (2) | 0.0081 (19) | 0.002 (2) |
C63 | 0.040 (3) | 0.030 (3) | 0.026 (2) | −0.008 (2) | 0.013 (2) | −0.007 (2) |
C64 | 0.033 (3) | 0.033 (3) | 0.035 (3) | 0.005 (2) | 0.009 (2) | 0.000 (2) |
C65 | 0.033 (2) | 0.030 (3) | 0.024 (2) | 0.002 (2) | 0.0077 (18) | 0.005 (2) |
C66 | 0.026 (2) | 0.028 (3) | 0.022 (2) | −0.0020 (19) | 0.0065 (17) | 0.0036 (19) |
C67 | 0.030 (2) | 0.042 (3) | 0.024 (2) | 0.003 (2) | 0.0069 (18) | −0.004 (2) |
C68 | 0.033 (3) | 0.046 (3) | 0.028 (2) | 0.009 (2) | 0.0038 (19) | 0.000 (2) |
C69 | 0.027 (3) | 0.066 (4) | 0.030 (3) | 0.008 (3) | 0.003 (2) | −0.004 (3) |
C70 | 0.027 (2) | 0.055 (3) | 0.040 (3) | −0.001 (2) | 0.008 (2) | −0.010 (3) |
C71 | 0.031 (3) | 0.045 (3) | 0.029 (2) | 0.001 (2) | 0.011 (2) | 0.000 (2) |
C72 | 0.028 (2) | 0.038 (3) | 0.024 (2) | 0.000 (2) | 0.0025 (18) | −0.005 (2) |
C73 | 0.033 (3) | 0.035 (3) | 0.024 (2) | 0.007 (2) | 0.0031 (19) | 0.002 (2) |
C74 | 0.030 (3) | 0.034 (3) | 0.037 (3) | −0.003 (2) | 0.003 (2) | 0.003 (2) |
C75 | 0.040 (3) | 0.040 (3) | 0.032 (3) | 0.006 (2) | 0.004 (2) | −0.007 (2) |
C76 | 0.035 (3) | 0.041 (3) | 0.027 (2) | 0.013 (2) | 0.0050 (19) | −0.002 (2) |
C77 | 0.030 (2) | 0.040 (3) | 0.024 (2) | 0.005 (2) | 0.0035 (18) | 0.001 (2) |
C78 | 0.029 (2) | 0.033 (3) | 0.020 (2) | 0.006 (2) | 0.0051 (18) | 0.0056 (19) |
C79 | 0.037 (3) | 0.042 (3) | 0.024 (2) | 0.001 (2) | 0.007 (2) | 0.003 (2) |
C80 | 0.038 (3) | 0.056 (3) | 0.032 (3) | 0.004 (3) | 0.007 (2) | 0.009 (2) |
Fe1 | 0.0246 (3) | 0.0327 (4) | 0.0226 (3) | 0.0008 (3) | 0.0037 (3) | −0.0012 (3) |
Fe2 | 0.0281 (4) | 0.0352 (4) | 0.0279 (4) | −0.0007 (3) | 0.0058 (3) | −0.0004 (3) |
N1 | 0.0237 (19) | 0.030 (2) | 0.037 (2) | −0.0012 (17) | 0.0041 (16) | 0.0004 (17) |
N2 | 0.026 (2) | 0.043 (3) | 0.035 (2) | 0.0028 (19) | −0.0040 (17) | 0.0025 (19) |
N3 | 0.037 (2) | 0.038 (2) | 0.034 (2) | −0.0011 (19) | −0.0020 (18) | 0.0014 (19) |
N4 | 0.0224 (18) | 0.036 (2) | 0.0243 (19) | 0.0062 (16) | 0.0071 (15) | −0.0028 (16) |
N5 | 0.031 (2) | 0.050 (3) | 0.030 (2) | −0.0004 (19) | 0.0092 (17) | 0.0023 (19) |
N6 | 0.032 (2) | 0.037 (2) | 0.025 (2) | 0.0025 (18) | 0.0015 (16) | 0.0009 (17) |
N7 | 0.0236 (19) | 0.036 (2) | 0.026 (2) | 0.0035 (17) | 0.0058 (15) | −0.0040 (17) |
N8 | 0.032 (2) | 0.042 (2) | 0.025 (2) | −0.0081 (19) | 0.0049 (16) | −0.0054 (18) |
N9 | 0.036 (2) | 0.031 (2) | 0.0237 (19) | −0.0001 (18) | 0.0042 (16) | −0.0003 (17) |
N10 | 0.0184 (17) | 0.029 (2) | 0.028 (2) | −0.0028 (16) | 0.0013 (14) | −0.0057 (16) |
N11 | 0.031 (2) | 0.033 (2) | 0.0239 (19) | 0.0048 (17) | 0.0070 (15) | 0.0022 (16) |
N12 | 0.0223 (18) | 0.034 (2) | 0.0244 (19) | 0.0018 (16) | 0.0031 (15) | 0.0019 (16) |
C1—C6 | 1.401 (6) | C42—H42 | 0.9500 |
C1—C2 | 1.406 (6) | C43—C44 | 1.375 (8) |
C1—N1 | 1.426 (6) | C43—H43 | 0.9500 |
C2—C3 | 1.376 (6) | C44—C45 | 1.390 (7) |
C2—H2 | 0.9500 | C44—H44 | 0.9500 |
C3—C4 | 1.375 (7) | C45—C46 | 1.386 (6) |
C3—H3 | 0.9500 | C45—H45 | 0.9500 |
C4—C5 | 1.401 (6) | C46—N8 | 1.432 (6) |
C4—H4 | 0.9500 | C47—C48 | 1.384 (6) |
C5—C6 | 1.370 (7) | C47—C52 | 1.394 (6) |
C5—H5 | 0.9500 | C47—N8 | 1.446 (6) |
C6—N2 | 1.456 (5) | C48—C49 | 1.378 (7) |
C7—C8 | 1.388 (7) | C48—H48 | 0.9500 |
C7—C12 | 1.416 (7) | C49—C50 | 1.373 (7) |
C7—N2 | 1.434 (6) | C49—H49 | 0.9500 |
C8—C9 | 1.391 (7) | C50—C51 | 1.381 (7) |
C8—H8 | 0.9500 | C50—H50 | 0.9500 |
C9—C10 | 1.378 (8) | C51—C52 | 1.401 (7) |
C9—H9 | 0.9500 | C51—H51 | 0.9500 |
C10—C11 | 1.403 (7) | C52—N9 | 1.476 (6) |
C10—H10 | 0.9500 | C53—C54 | 1.386 (6) |
C11—C12 | 1.410 (7) | C53—C58 | 1.401 (6) |
C11—H11 | 0.9500 | C53—N9 | 1.458 (6) |
C12—N3 | 1.395 (6) | C54—C55 | 1.382 (7) |
C13—C14 | 1.377 (7) | C54—H54 | 0.9500 |
C13—C18 | 1.411 (7) | C55—C56 | 1.382 (7) |
C13—N3 | 1.456 (6) | C55—H55 | 0.9500 |
C14—C15 | 1.381 (7) | C56—C57 | 1.383 (6) |
C14—H14 | 0.9500 | C56—H56 | 0.9500 |
C15—C16 | 1.397 (7) | C57—C58 | 1.385 (6) |
C15—H15 | 0.9500 | C57—H57 | 0.9500 |
C16—C17 | 1.372 (7) | C58—N7 | 1.446 (5) |
C16—H16 | 0.9500 | C59—N8 | 1.461 (5) |
C17—C18 | 1.403 (6) | C59—H59A | 0.9800 |
C17—H17 | 0.9500 | C59—H59B | 0.9800 |
C18—N1 | 1.386 (6) | C59—H59C | 0.9800 |
C19—N2 | 1.468 (6) | C60—N9 | 1.492 (6) |
C19—H19A | 0.9800 | C60—H60A | 0.9800 |
C19—H19B | 0.9800 | C60—H60B | 0.9800 |
C19—H19C | 0.9800 | C60—H60C | 0.9800 |
C20—N3 | 1.459 (6) | C61—N10 | 1.395 (5) |
C20—H20A | 0.9800 | C61—C62 | 1.405 (6) |
C20—H20B | 0.9800 | C61—C66 | 1.414 (6) |
C20—H20C | 0.9800 | C62—C63 | 1.372 (6) |
C21—C22 | 1.404 (6) | C62—H62 | 0.9500 |
C21—C26 | 1.417 (6) | C63—C64 | 1.389 (6) |
C21—N4 | 1.436 (5) | C63—H63 | 0.9500 |
C21—Fe2 | 2.426 (4) | C64—C65 | 1.389 (6) |
C22—C23 | 1.388 (6) | C64—H64 | 0.9500 |
C22—H22 | 0.9500 | C65—C66 | 1.375 (6) |
C23—C24 | 1.384 (6) | C65—H65 | 0.9500 |
C23—H23 | 0.9500 | C66—N11 | 1.449 (5) |
C24—C25 | 1.386 (6) | C67—C68 | 1.403 (6) |
C24—H24 | 0.9500 | C67—C72 | 1.407 (6) |
C25—C26 | 1.376 (6) | C67—N11 | 1.421 (6) |
C25—H25 | 0.9500 | C68—C69 | 1.375 (7) |
C26—N5 | 1.445 (6) | C68—H68 | 0.9500 |
C27—C28 | 1.394 (7) | C69—C70 | 1.381 (7) |
C27—N5 | 1.398 (6) | C69—H69 | 0.9500 |
C27—C32 | 1.419 (7) | C70—C71 | 1.391 (6) |
C28—C29 | 1.381 (7) | C70—H70 | 0.9500 |
C28—H28 | 0.9500 | C71—C72 | 1.387 (6) |
C29—C30 | 1.373 (8) | C71—H71 | 0.9500 |
C29—H29 | 0.9500 | C72—N12 | 1.422 (5) |
C30—C31 | 1.393 (7) | C73—C74 | 1.392 (6) |
C30—H30 | 0.9500 | C73—C78 | 1.414 (6) |
C31—C32 | 1.390 (6) | C73—N12 | 1.428 (6) |
C31—H31 | 0.9500 | C74—C75 | 1.383 (7) |
C32—N6 | 1.427 (6) | C74—H74 | 0.9500 |
C33—C34 | 1.392 (6) | C75—C76 | 1.381 (7) |
C33—C38 | 1.401 (6) | C75—H75 | 0.9500 |
C33—N6 | 1.444 (6) | C76—C77 | 1.382 (6) |
C34—C35 | 1.390 (7) | C76—H76 | 0.9500 |
C34—H34 | 0.9500 | C77—C78 | 1.423 (6) |
C35—C36 | 1.392 (7) | C77—H77 | 0.9500 |
C35—H35 | 0.9500 | C78—N10 | 1.393 (5) |
C36—C37 | 1.373 (7) | C79—N11 | 1.456 (5) |
C36—H36 | 0.9500 | C79—H79A | 0.9800 |
C37—C38 | 1.413 (6) | C79—H79B | 0.9800 |
C37—H37 | 0.9500 | C79—H79C | 0.9800 |
C38—N4 | 1.426 (6) | C80—N12 | 1.454 (6) |
C39—N5 | 1.470 (6) | C80—H80A | 0.9800 |
C39—H39A | 0.9800 | C80—H80B | 0.9800 |
C39—H39B | 0.9800 | C80—H80C | 0.9800 |
C39—H39C | 0.9800 | Fe1—N10 | 1.992 (3) |
C40—N6 | 1.458 (6) | Fe1—N7 | 2.091 (4) |
C40—H40A | 0.9800 | Fe1—N4 | 2.154 (4) |
C40—H40B | 0.9800 | Fe1—N9 | 2.245 (3) |
C40—H40C | 0.9800 | Fe1—Fe2 | 2.9121 (10) |
C41—C42 | 1.396 (6) | Fe2—N1 | 1.947 (4) |
C41—C46 | 1.407 (6) | Fe2—N7 | 2.061 (4) |
C41—N7 | 1.429 (5) | Fe2—N4 | 2.068 (4) |
C42—C43 | 1.367 (6) | ||
C6—C1—C2 | 117.3 (4) | C50—C51—H51 | 119.4 |
C6—C1—N1 | 124.8 (4) | C52—C51—H51 | 119.4 |
C2—C1—N1 | 117.5 (4) | C47—C52—C51 | 118.0 (5) |
C3—C2—C1 | 121.2 (4) | C47—C52—N9 | 124.9 (4) |
C3—C2—H2 | 119.4 | C51—C52—N9 | 117.0 (4) |
C1—C2—H2 | 119.4 | C54—C53—C58 | 120.2 (5) |
C4—C3—C2 | 121.1 (4) | C54—C53—N9 | 122.0 (4) |
C4—C3—H3 | 119.4 | C58—C53—N9 | 117.7 (4) |
C2—C3—H3 | 119.4 | C55—C54—C53 | 119.8 (5) |
C3—C4—C5 | 118.1 (5) | C55—C54—H54 | 120.1 |
C3—C4—H4 | 120.9 | C53—C54—H54 | 120.1 |
C5—C4—H4 | 120.9 | C56—C55—C54 | 120.5 (5) |
C6—C5—C4 | 121.4 (5) | C56—C55—H55 | 119.8 |
C6—C5—H5 | 119.3 | C54—C55—H55 | 119.8 |
C4—C5—H5 | 119.3 | C55—C56—C57 | 119.7 (5) |
C5—C6—C1 | 120.8 (4) | C55—C56—H56 | 120.2 |
C5—C6—N2 | 118.6 (4) | C57—C56—H56 | 120.2 |
C1—C6—N2 | 120.7 (4) | C56—C57—C58 | 120.9 (5) |
C8—C7—C12 | 120.0 (5) | C56—C57—H57 | 119.5 |
C8—C7—N2 | 124.0 (5) | C58—C57—H57 | 119.5 |
C12—C7—N2 | 115.9 (4) | C57—C58—C53 | 118.9 (4) |
C7—C8—C9 | 121.2 (5) | C57—C58—N7 | 122.0 (4) |
C7—C8—H8 | 119.4 | C53—C58—N7 | 119.2 (4) |
C9—C8—H8 | 119.4 | N8—C59—H59A | 109.5 |
C10—C9—C8 | 119.4 (5) | N8—C59—H59B | 109.5 |
C10—C9—H9 | 120.3 | H59A—C59—H59B | 109.5 |
C8—C9—H9 | 120.3 | N8—C59—H59C | 109.5 |
C9—C10—C11 | 120.5 (5) | H59A—C59—H59C | 109.5 |
C9—C10—H10 | 119.8 | H59B—C59—H59C | 109.5 |
C11—C10—H10 | 119.8 | N9—C60—H60A | 109.5 |
C10—C11—C12 | 120.5 (5) | N9—C60—H60B | 109.5 |
C10—C11—H11 | 119.7 | H60A—C60—H60B | 109.5 |
C12—C11—H11 | 119.7 | N9—C60—H60C | 109.5 |
N3—C12—C11 | 123.3 (5) | H60A—C60—H60C | 109.5 |
N3—C12—C7 | 118.7 (4) | H60B—C60—H60C | 109.5 |
C11—C12—C7 | 118.0 (5) | N10—C61—C62 | 118.5 (4) |
C14—C13—C18 | 120.8 (5) | N10—C61—C66 | 124.5 (4) |
C14—C13—N3 | 118.4 (4) | C62—C61—C66 | 116.5 (4) |
C18—C13—N3 | 120.7 (4) | C63—C62—C61 | 122.9 (4) |
C13—C14—C15 | 121.9 (5) | C63—C62—H62 | 118.5 |
C13—C14—H14 | 119.1 | C61—C62—H62 | 118.5 |
C15—C14—H14 | 119.1 | C62—C63—C64 | 120.1 (4) |
C14—C15—C16 | 118.2 (5) | C62—C63—H63 | 120.0 |
C14—C15—H15 | 120.9 | C64—C63—H63 | 120.0 |
C16—C15—H15 | 120.9 | C65—C64—C63 | 117.8 (4) |
C17—C16—C15 | 120.1 (5) | C65—C64—H64 | 121.1 |
C17—C16—H16 | 119.9 | C63—C64—H64 | 121.1 |
C15—C16—H16 | 119.9 | C66—C65—C64 | 122.9 (4) |
C16—C17—C18 | 122.6 (5) | C66—C65—H65 | 118.6 |
C16—C17—H17 | 118.7 | C64—C65—H65 | 118.6 |
C18—C17—H17 | 118.7 | C65—C66—C61 | 119.8 (4) |
N1—C18—C17 | 117.5 (4) | C65—C66—N11 | 119.2 (4) |
N1—C18—C13 | 126.2 (4) | C61—C66—N11 | 121.0 (4) |
C17—C18—C13 | 116.2 (4) | C68—C67—C72 | 119.0 (4) |
N2—C19—H19A | 109.5 | C68—C67—N11 | 123.1 (4) |
N2—C19—H19B | 109.5 | C72—C67—N11 | 117.9 (4) |
H19A—C19—H19B | 109.5 | C69—C68—C67 | 120.4 (5) |
N2—C19—H19C | 109.5 | C69—C68—H68 | 119.8 |
H19A—C19—H19C | 109.5 | C67—C68—H68 | 119.8 |
H19B—C19—H19C | 109.5 | C68—C69—C70 | 120.9 (4) |
N3—C20—H20A | 109.5 | C68—C69—H69 | 119.5 |
N3—C20—H20B | 109.5 | C70—C69—H69 | 119.5 |
H20A—C20—H20B | 109.5 | C69—C70—C71 | 119.2 (5) |
N3—C20—H20C | 109.5 | C69—C70—H70 | 120.4 |
H20A—C20—H20C | 109.5 | C71—C70—H70 | 120.4 |
H20B—C20—H20C | 109.5 | C72—C71—C70 | 121.2 (5) |
C22—C21—C26 | 117.8 (4) | C72—C71—H71 | 119.4 |
C22—C21—N4 | 117.8 (4) | C70—C71—H71 | 119.4 |
C26—C21—N4 | 124.3 (4) | C71—C72—C67 | 119.2 (4) |
C22—C21—Fe2 | 95.9 (3) | C71—C72—N12 | 122.8 (4) |
C26—C21—Fe2 | 112.8 (3) | C67—C72—N12 | 118.0 (4) |
N4—C21—Fe2 | 58.2 (2) | C74—C73—C78 | 119.3 (4) |
C23—C22—C21 | 120.9 (4) | C74—C73—N12 | 119.1 (4) |
C23—C22—H22 | 119.5 | C78—C73—N12 | 121.6 (4) |
C21—C22—H22 | 119.5 | C75—C74—C73 | 123.9 (5) |
C24—C23—C22 | 120.6 (4) | C75—C74—H74 | 118.0 |
C24—C23—H23 | 119.7 | C73—C74—H74 | 118.0 |
C22—C23—H23 | 119.7 | C76—C75—C74 | 117.0 (5) |
C23—C24—C25 | 118.9 (4) | C76—C75—H75 | 121.5 |
C23—C24—H24 | 120.6 | C74—C75—H75 | 121.5 |
C25—C24—H24 | 120.6 | C75—C76—C77 | 121.2 (5) |
C26—C25—C24 | 121.8 (4) | C75—C76—H76 | 119.4 |
C26—C25—H25 | 119.1 | C77—C76—H76 | 119.4 |
C24—C25—H25 | 119.1 | C76—C77—C78 | 122.3 (4) |
C25—C26—C21 | 119.9 (4) | C76—C77—H77 | 118.9 |
C25—C26—N5 | 120.3 (4) | C78—C77—H77 | 118.9 |
C21—C26—N5 | 119.7 (4) | N10—C78—C73 | 125.8 (4) |
C28—C27—N5 | 124.0 (5) | N10—C78—C77 | 117.9 (4) |
C28—C27—C32 | 118.9 (4) | C73—C78—C77 | 116.3 (4) |
N5—C27—C32 | 117.1 (4) | N11—C79—H79A | 109.5 |
C29—C28—C27 | 120.5 (6) | N11—C79—H79B | 109.5 |
C29—C28—H28 | 119.8 | H79A—C79—H79B | 109.5 |
C27—C28—H28 | 119.8 | N11—C79—H79C | 109.5 |
C30—C29—C28 | 121.2 (5) | H79A—C79—H79C | 109.5 |
C30—C29—H29 | 119.4 | H79B—C79—H79C | 109.5 |
C28—C29—H29 | 119.4 | N12—C80—H80A | 109.5 |
C29—C30—C31 | 119.1 (5) | N12—C80—H80B | 109.5 |
C29—C30—H30 | 120.5 | H80A—C80—H80B | 109.5 |
C31—C30—H30 | 120.5 | N12—C80—H80C | 109.5 |
C32—C31—C30 | 121.2 (5) | H80A—C80—H80C | 109.5 |
C32—C31—H31 | 119.4 | H80B—C80—H80C | 109.5 |
C30—C31—H31 | 119.4 | N10—Fe1—N7 | 139.63 (14) |
C31—C32—C27 | 119.0 (5) | N10—Fe1—N4 | 115.65 (13) |
C31—C32—N6 | 124.6 (5) | N7—Fe1—N4 | 89.81 (14) |
C27—C32—N6 | 116.4 (4) | N10—Fe1—N9 | 107.53 (14) |
C34—C33—C38 | 119.8 (4) | N7—Fe1—N9 | 79.85 (13) |
C34—C33—N6 | 118.0 (4) | N4—Fe1—N9 | 122.57 (14) |
C38—C33—N6 | 122.3 (4) | N10—Fe1—Fe2 | 143.01 (11) |
C35—C34—C33 | 122.4 (5) | N7—Fe1—Fe2 | 45.05 (10) |
C35—C34—H34 | 118.8 | N4—Fe1—Fe2 | 45.18 (10) |
C33—C34—H34 | 118.8 | N9—Fe1—Fe2 | 108.97 (10) |
C34—C35—C36 | 117.7 (5) | N1—Fe2—N7 | 123.16 (15) |
C34—C35—H35 | 121.1 | N1—Fe2—N4 | 143.61 (15) |
C36—C35—H35 | 121.1 | N7—Fe2—N4 | 93.04 (14) |
C37—C36—C35 | 120.9 (5) | N1—Fe2—C21 | 119.49 (15) |
C37—C36—H36 | 119.6 | N7—Fe2—C21 | 110.96 (15) |
C35—C36—H36 | 119.6 | N4—Fe2—C21 | 36.19 (14) |
C36—C37—C38 | 121.8 (5) | N1—Fe2—Fe1 | 168.73 (11) |
C36—C37—H37 | 119.1 | N7—Fe2—Fe1 | 45.87 (10) |
C38—C37—H37 | 119.1 | N4—Fe2—Fe1 | 47.62 (10) |
C33—C38—C37 | 117.4 (4) | C21—Fe2—Fe1 | 68.99 (11) |
C33—C38—N4 | 126.0 (4) | C18—N1—C1 | 122.3 (4) |
C37—C38—N4 | 116.3 (4) | C18—N1—Fe2 | 128.7 (3) |
N5—C39—H39A | 109.5 | C1—N1—Fe2 | 108.3 (3) |
N5—C39—H39B | 109.5 | C7—N2—C6 | 109.9 (4) |
H39A—C39—H39B | 109.5 | C7—N2—C19 | 115.6 (4) |
N5—C39—H39C | 109.5 | C6—N2—C19 | 112.0 (4) |
H39A—C39—H39C | 109.5 | C12—N3—C13 | 116.3 (4) |
H39B—C39—H39C | 109.5 | C12—N3—C20 | 118.6 (4) |
N6—C40—H40A | 109.5 | C13—N3—C20 | 112.2 (4) |
N6—C40—H40B | 109.5 | C38—N4—C21 | 120.8 (3) |
H40A—C40—H40B | 109.5 | C38—N4—Fe2 | 130.2 (3) |
N6—C40—H40C | 109.5 | C21—N4—Fe2 | 85.6 (2) |
H40A—C40—H40C | 109.5 | C38—N4—Fe1 | 112.6 (3) |
H40B—C40—H40C | 109.5 | C21—N4—Fe1 | 114.8 (3) |
C42—C41—C46 | 118.2 (4) | Fe2—N4—Fe1 | 87.20 (13) |
C42—C41—N7 | 120.6 (4) | C27—N5—C26 | 113.2 (4) |
C46—C41—N7 | 121.1 (4) | C27—N5—C39 | 117.9 (4) |
C43—C42—C41 | 122.0 (5) | C26—N5—C39 | 113.7 (4) |
C43—C42—H42 | 119.0 | C32—N6—C33 | 112.0 (4) |
C41—C42—H42 | 119.0 | C32—N6—C40 | 116.6 (4) |
C42—C43—C44 | 120.0 (5) | C33—N6—C40 | 114.5 (4) |
C42—C43—H43 | 120.0 | C41—N7—C58 | 113.5 (3) |
C44—C43—H43 | 120.0 | C41—N7—Fe2 | 120.7 (3) |
C43—C44—C45 | 119.1 (5) | C58—N7—Fe2 | 98.9 (3) |
C43—C44—H44 | 120.4 | C41—N7—Fe1 | 123.5 (3) |
C45—C44—H44 | 120.4 | C58—N7—Fe1 | 106.5 (3) |
C46—C45—C44 | 121.7 (5) | Fe2—N7—Fe1 | 89.07 (13) |
C46—C45—H45 | 119.1 | C46—N8—C47 | 115.1 (4) |
C44—C45—H45 | 119.1 | C46—N8—C59 | 116.8 (4) |
C45—C46—C41 | 118.7 (5) | C47—N8—C59 | 114.4 (4) |
C45—C46—N8 | 123.3 (4) | C53—N9—C52 | 114.4 (3) |
C41—C46—N8 | 118.0 (4) | C53—N9—C60 | 111.7 (4) |
C48—C47—C52 | 119.2 (5) | C52—N9—C60 | 112.1 (4) |
C48—C47—N8 | 116.8 (4) | C53—N9—Fe1 | 102.3 (3) |
C52—C47—N8 | 124.1 (4) | C52—N9—Fe1 | 104.0 (3) |
C49—C48—C47 | 122.9 (5) | C60—N9—Fe1 | 111.6 (3) |
C49—C48—H48 | 118.6 | C78—N10—C61 | 123.3 (3) |
C47—C48—H48 | 118.6 | C78—N10—Fe1 | 122.2 (3) |
C50—C49—C48 | 117.8 (5) | C61—N10—Fe1 | 114.2 (3) |
C50—C49—H49 | 121.1 | C67—N11—C66 | 112.4 (3) |
C48—C49—H49 | 121.1 | C67—N11—C79 | 117.2 (3) |
C49—C50—C51 | 121.0 (5) | C66—N11—C79 | 112.6 (3) |
C49—C50—H50 | 119.5 | C72—N12—C73 | 113.7 (3) |
C51—C50—H50 | 119.5 | C72—N12—C80 | 117.2 (4) |
C50—C51—C52 | 121.1 (5) | C73—N12—C80 | 113.6 (4) |
C6—C1—C2—C3 | −2.4 (7) | N11—C67—C72—N12 | −3.9 (6) |
N1—C1—C2—C3 | 171.3 (4) | C78—C73—C74—C75 | −0.7 (7) |
C1—C2—C3—C4 | 0.4 (8) | N12—C73—C74—C75 | −179.2 (4) |
C2—C3—C4—C5 | 2.1 (9) | C73—C74—C75—C76 | −0.1 (7) |
C3—C4—C5—C6 | −2.6 (9) | C74—C75—C76—C77 | 0.6 (7) |
C4—C5—C6—C1 | 0.6 (8) | C75—C76—C77—C78 | −0.4 (7) |
C4—C5—C6—N2 | −180.0 (5) | C74—C73—C78—N10 | −177.4 (4) |
C2—C1—C6—C5 | 1.9 (7) | N12—C73—C78—N10 | 1.2 (6) |
N1—C1—C6—C5 | −171.3 (5) | C74—C73—C78—C77 | 0.8 (6) |
C2—C1—C6—N2 | −177.6 (4) | N12—C73—C78—C77 | 179.4 (4) |
N1—C1—C6—N2 | 9.2 (8) | C76—C77—C78—N10 | 178.0 (4) |
C12—C7—C8—C9 | 4.0 (7) | C76—C77—C78—C73 | −0.4 (6) |
N2—C7—C8—C9 | −174.4 (4) | C17—C18—N1—C1 | 173.8 (4) |
C7—C8—C9—C10 | 2.1 (8) | C13—C18—N1—C1 | −10.1 (7) |
C8—C9—C10—C11 | −5.5 (8) | C17—C18—N1—Fe2 | 4.8 (6) |
C9—C10—C11—C12 | 2.8 (8) | C13—C18—N1—Fe2 | −179.1 (3) |
C10—C11—C12—N3 | −179.3 (5) | C6—C1—N1—C18 | −54.7 (7) |
C10—C11—C12—C7 | 3.2 (7) | C2—C1—N1—C18 | 132.1 (5) |
C8—C7—C12—N3 | 175.8 (4) | C6—C1—N1—Fe2 | 116.3 (5) |
N2—C7—C12—N3 | −5.6 (6) | C2—C1—N1—Fe2 | −56.9 (5) |
C8—C7—C12—C11 | −6.6 (7) | C8—C7—N2—C6 | 121.6 (5) |
N2—C7—C12—C11 | 171.9 (4) | C12—C7—N2—C6 | −56.9 (5) |
C18—C13—C14—C15 | 3.2 (7) | C8—C7—N2—C19 | −6.4 (6) |
N3—C13—C14—C15 | −173.0 (4) | C12—C7—N2—C19 | 175.1 (4) |
C13—C14—C15—C16 | 0.4 (7) | C5—C6—N2—C7 | −63.7 (6) |
C14—C15—C16—C17 | −1.8 (7) | C1—C6—N2—C7 | 115.8 (5) |
C15—C16—C17—C18 | −0.4 (7) | C5—C6—N2—C19 | 66.3 (6) |
C16—C17—C18—N1 | −179.6 (4) | C1—C6—N2—C19 | −114.2 (5) |
C16—C17—C18—C13 | 3.9 (7) | C11—C12—N3—C13 | 118.5 (5) |
C14—C13—C18—N1 | 178.6 (4) | C7—C12—N3—C13 | −64.1 (6) |
N3—C13—C18—N1 | −5.3 (7) | C11—C12—N3—C20 | −20.1 (7) |
C14—C13—C18—C17 | −5.2 (7) | C7—C12—N3—C20 | 157.4 (4) |
N3—C13—C18—C17 | 170.9 (4) | C14—C13—N3—C12 | −65.1 (6) |
C26—C21—C22—C23 | 2.2 (6) | C18—C13—N3—C12 | 118.7 (5) |
N4—C21—C22—C23 | 179.0 (4) | C14—C13—N3—C20 | 76.0 (5) |
Fe2—C21—C22—C23 | 121.9 (4) | C18—C13—N3—C20 | −100.2 (5) |
C21—C22—C23—C24 | 0.5 (6) | C33—C38—N4—C21 | −30.0 (7) |
C22—C23—C24—C25 | −2.7 (6) | C37—C38—N4—C21 | 156.3 (4) |
C23—C24—C25—C26 | 2.2 (7) | C33—C38—N4—Fe2 | −142.7 (4) |
C24—C25—C26—C21 | 0.5 (7) | C37—C38—N4—Fe2 | 43.7 (6) |
C24—C25—C26—N5 | −179.3 (4) | C33—C38—N4—Fe1 | 110.9 (5) |
C22—C21—C26—C25 | −2.7 (6) | C37—C38—N4—Fe1 | −62.7 (5) |
N4—C21—C26—C25 | −179.3 (4) | C22—C21—N4—C38 | 145.9 (4) |
Fe2—C21—C26—C25 | −113.1 (4) | C26—C21—N4—C38 | −37.5 (6) |
C22—C21—C26—N5 | 177.1 (4) | Fe2—C21—N4—C38 | −135.0 (4) |
N4—C21—C26—N5 | 0.5 (6) | C22—C21—N4—Fe2 | −79.1 (4) |
Fe2—C21—C26—N5 | 66.7 (5) | C26—C21—N4—Fe2 | 97.5 (4) |
N5—C27—C28—C29 | −175.5 (5) | C22—C21—N4—Fe1 | 5.8 (5) |
C32—C27—C28—C29 | 3.5 (8) | C26—C21—N4—Fe1 | −177.7 (3) |
C27—C28—C29—C30 | 1.1 (10) | Fe2—C21—N4—Fe1 | 84.8 (2) |
C28—C29—C30—C31 | −3.6 (10) | C28—C27—N5—C26 | 124.2 (5) |
C29—C30—C31—C32 | 1.3 (9) | C32—C27—N5—C26 | −54.8 (6) |
C30—C31—C32—C27 | 3.3 (8) | C28—C27—N5—C39 | −12.1 (7) |
C30—C31—C32—N6 | −174.6 (5) | C32—C27—N5—C39 | 168.9 (4) |
C28—C27—C32—C31 | −5.7 (7) | C25—C26—N5—C27 | −59.5 (6) |
N5—C27—C32—C31 | 173.4 (4) | C21—C26—N5—C27 | 120.7 (4) |
C28—C27—C32—N6 | 172.5 (4) | C25—C26—N5—C39 | 78.7 (5) |
N5—C27—C32—N6 | −8.5 (6) | C21—C26—N5—C39 | −101.1 (5) |
C38—C33—C34—C35 | −0.1 (8) | C31—C32—N6—C33 | 116.0 (5) |
N6—C33—C34—C35 | 179.3 (5) | C27—C32—N6—C33 | −62.0 (5) |
C33—C34—C35—C36 | −1.2 (9) | C31—C32—N6—C40 | −18.5 (7) |
C34—C35—C36—C37 | −0.2 (10) | C27—C32—N6—C40 | 163.5 (4) |
C35—C36—C37—C38 | 2.7 (9) | C34—C33—N6—C32 | −66.3 (6) |
C34—C33—C38—C37 | 2.5 (7) | C38—C33—N6—C32 | 113.1 (5) |
N6—C33—C38—C37 | −176.8 (4) | C34—C33—N6—C40 | 69.3 (6) |
C34—C33—C38—N4 | −171.1 (5) | C38—C33—N6—C40 | −111.4 (5) |
N6—C33—C38—N4 | 9.6 (7) | C42—C41—N7—C58 | 144.3 (4) |
C36—C37—C38—C33 | −3.9 (8) | C46—C41—N7—C58 | −36.4 (6) |
C36—C37—C38—N4 | 170.3 (5) | C42—C41—N7—Fe2 | 27.3 (5) |
C46—C41—C42—C43 | 2.5 (7) | C46—C41—N7—Fe2 | −153.4 (3) |
N7—C41—C42—C43 | −178.2 (4) | C42—C41—N7—Fe1 | −84.5 (5) |
C41—C42—C43—C44 | 1.0 (8) | C46—C41—N7—Fe1 | 94.8 (4) |
C42—C43—C44—C45 | −2.2 (8) | C57—C58—N7—C41 | −67.4 (6) |
C43—C44—C45—C46 | −0.1 (9) | C53—C58—N7—C41 | 111.8 (5) |
C44—C45—C46—C41 | 3.6 (8) | C57—C58—N7—Fe2 | 61.8 (4) |
C44—C45—C46—N8 | −175.8 (5) | C53—C58—N7—Fe2 | −119.0 (4) |
C42—C41—C46—C45 | −4.7 (7) | C57—C58—N7—Fe1 | 153.5 (4) |
N7—C41—C46—C45 | 176.0 (4) | C53—C58—N7—Fe1 | −27.3 (5) |
C42—C41—C46—N8 | 174.7 (4) | C45—C46—N8—C47 | 95.8 (5) |
N7—C41—C46—N8 | −4.6 (6) | C41—C46—N8—C47 | −83.6 (5) |
C52—C47—C48—C49 | 0.5 (8) | C45—C46—N8—C59 | −42.5 (7) |
N8—C47—C48—C49 | 178.8 (5) | C41—C46—N8—C59 | 138.1 (4) |
C47—C48—C49—C50 | −1.3 (8) | C48—C47—N8—C46 | −77.2 (5) |
C48—C49—C50—C51 | 0.1 (8) | C52—C47—N8—C46 | 101.1 (5) |
C49—C50—C51—C52 | 1.8 (8) | C48—C47—N8—C59 | 62.1 (6) |
C48—C47—C52—C51 | 1.4 (7) | C52—C47—N8—C59 | −119.6 (5) |
N8—C47—C52—C51 | −176.8 (4) | C54—C53—N9—C52 | 93.7 (5) |
C48—C47—C52—N9 | 179.1 (4) | C58—C53—N9—C52 | −85.6 (5) |
N8—C47—C52—N9 | 0.8 (7) | C54—C53—N9—C60 | −34.9 (6) |
C50—C51—C52—C47 | −2.6 (7) | C58—C53—N9—C60 | 145.8 (4) |
C50—C51—C52—N9 | 179.6 (4) | C54—C53—N9—Fe1 | −154.5 (4) |
C58—C53—C54—C55 | 0.9 (7) | C58—C53—N9—Fe1 | 26.2 (4) |
N9—C53—C54—C55 | −178.4 (4) | C47—C52—N9—C53 | 21.8 (6) |
C53—C54—C55—C56 | −0.1 (8) | C51—C52—N9—C53 | −160.5 (4) |
C54—C55—C56—C57 | −0.6 (8) | C47—C52—N9—C60 | 150.3 (4) |
C55—C56—C57—C58 | 0.3 (8) | C51—C52—N9—C60 | −32.1 (5) |
C56—C57—C58—C53 | 0.5 (7) | C47—C52—N9—Fe1 | −89.0 (4) |
C56—C57—C58—N7 | 179.7 (4) | C51—C52—N9—Fe1 | 88.7 (4) |
C54—C53—C58—C57 | −1.1 (7) | C73—C78—N10—C61 | −23.2 (6) |
N9—C53—C58—C57 | 178.2 (4) | C77—C78—N10—C61 | 158.6 (4) |
C54—C53—C58—N7 | 179.6 (4) | C73—C78—N10—Fe1 | 163.5 (3) |
N9—C53—C58—N7 | −1.0 (6) | C77—C78—N10—Fe1 | −14.7 (5) |
N10—C61—C62—C63 | 169.3 (4) | C62—C61—N10—C78 | 142.7 (4) |
C66—C61—C62—C63 | −3.2 (7) | C66—C61—N10—C78 | −45.4 (6) |
C61—C62—C63—C64 | 2.0 (7) | C62—C61—N10—Fe1 | −43.5 (5) |
C62—C63—C64—C65 | 0.8 (7) | C66—C61—N10—Fe1 | 128.4 (4) |
C63—C64—C65—C66 | −2.2 (7) | C68—C67—N11—C66 | 119.5 (5) |
C64—C65—C66—C61 | 0.9 (7) | C72—C67—N11—C66 | −59.9 (5) |
C64—C65—C66—N11 | −179.4 (4) | C68—C67—N11—C79 | −13.2 (6) |
N10—C61—C66—C65 | −170.3 (4) | C72—C67—N11—C79 | 167.4 (4) |
C62—C61—C66—C65 | 1.7 (6) | C65—C66—N11—C67 | −66.3 (5) |
N10—C61—C66—N11 | 10.0 (7) | C61—C66—N11—C67 | 113.4 (5) |
C62—C61—C66—N11 | −178.0 (4) | C65—C66—N11—C79 | 68.6 (5) |
C72—C67—C68—C69 | 2.5 (7) | C61—C66—N11—C79 | −111.7 (4) |
N11—C67—C68—C69 | −176.9 (4) | C71—C72—N12—C73 | 116.0 (5) |
C67—C68—C69—C70 | −0.2 (8) | C67—C72—N12—C73 | −63.0 (5) |
C68—C69—C70—C71 | −2.1 (8) | C71—C72—N12—C80 | −19.9 (6) |
C69—C70—C71—C72 | 2.2 (7) | C67—C72—N12—C80 | 161.1 (4) |
C70—C71—C72—C67 | 0.0 (7) | C74—C73—N12—C72 | −65.5 (5) |
C70—C71—C72—N12 | −178.9 (4) | C78—C73—N12—C72 | 116.0 (4) |
C68—C67—C72—C71 | −2.4 (7) | C74—C73—N12—C80 | 72.0 (5) |
N11—C67—C72—C71 | 177.1 (4) | C78—C73—N12—C80 | −106.6 (5) |
C68—C67—C72—N12 | 176.6 (4) |
[Fe(C20H18N3)2(C4H8O)2] | Dx = 1.288 Mg m−3 |
Mr = 800.80 | Cu Kα radiation, λ = 1.54178 Å |
Orthorhombic, Pbca | Cell parameters from 9933 reflections |
a = 15.9624 (12) Å | θ = 3.9–66.7° |
b = 15.8047 (11) Å | µ = 3.29 mm−1 |
c = 32.747 (2) Å | T = 100 K |
V = 8261.5 (10) Å3 | Block, green |
Z = 8 | 0.11 × 0.10 × 0.06 mm |
F(000) = 3392 |
Bruker X8 Prospector CCD diffractometer | 7194 independent reflections |
Radiation source: I-mu-S microsource X-ray tube | 5411 reflections with I > 2σ(I) |
Laterally graded multilayer (Goebel) mirror monochromator | Rint = 0.055 |
ω and phi scans | θmax = 66.7°, θmin = 3.9° |
Absorption correction: multi-scan (APEX2; Bruker, 2014) | h = −10→18 |
Tmin = 0.569, Tmax = 0.753 | k = −18→18 |
23792 measured reflections | l = −31→38 |
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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.111 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0545P)2 + 1.2424P] where P = (Fo2 + 2Fc2)/3 |
7194 reflections | (Δ/σ)max = 0.002 |
555 parameters | Δρmax = 0.45 e Å−3 |
132 restraints | Δρmin = −0.28 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. One THF ligand is disordered with two alternative orientations. The two moieties were restrained to have similar geometries, and the Uij components of their atoms' ADPs were restrained to be similar if closer than 1.7 Angstrom. Subject to these conditions the occupancy ratio refined to 0.790 (8) to 0.210 (8). Reflection 0 0 2 was affected by the beam stop and was omitted from the refinement. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C1 | 0.01642 (16) | 0.58940 (13) | 0.32908 (7) | 0.0168 (5) | |
C2 | 0.09943 (16) | 0.58486 (14) | 0.31399 (7) | 0.0200 (5) | |
H2 | 0.1417 | 0.5615 | 0.3310 | 0.024* | |
C3 | 0.12151 (18) | 0.61286 (14) | 0.27560 (7) | 0.0226 (5) | |
H3 | 0.1776 | 0.6063 | 0.2664 | 0.027* | |
C4 | 0.06276 (18) | 0.65050 (15) | 0.25038 (7) | 0.0234 (6) | |
H4 | 0.0775 | 0.6699 | 0.2239 | 0.028* | |
C5 | −0.01885 (17) | 0.65892 (14) | 0.26520 (7) | 0.0208 (5) | |
H5 | −0.0596 | 0.6861 | 0.2486 | 0.025* | |
C6 | −0.04262 (16) | 0.62894 (13) | 0.30332 (7) | 0.0175 (5) | |
C7 | −0.15464 (17) | 0.72340 (15) | 0.31940 (7) | 0.0210 (5) | |
C8 | −0.21592 (18) | 0.76162 (16) | 0.29572 (8) | 0.0272 (6) | |
H8 | −0.2452 | 0.7293 | 0.2759 | 0.033* | |
C9 | −0.2349 (2) | 0.84726 (17) | 0.30086 (9) | 0.0355 (7) | |
H9 | −0.2776 | 0.8730 | 0.2849 | 0.043* | |
C10 | −0.1909 (2) | 0.89430 (17) | 0.32932 (9) | 0.0378 (7) | |
H10 | −0.2019 | 0.9531 | 0.3321 | 0.045* | |
C11 | −0.13083 (19) | 0.85648 (16) | 0.35387 (8) | 0.0305 (6) | |
H11 | −0.1012 | 0.8895 | 0.3733 | 0.037* | |
C12 | −0.11369 (17) | 0.77097 (15) | 0.35020 (7) | 0.0216 (5) | |
C13 | −0.09703 (16) | 0.65585 (15) | 0.39656 (7) | 0.0191 (5) | |
C14 | −0.16313 (17) | 0.67221 (16) | 0.42292 (7) | 0.0242 (6) | |
H14 | −0.1838 | 0.7284 | 0.4252 | 0.029* | |
C15 | −0.19976 (17) | 0.60877 (17) | 0.44604 (8) | 0.0286 (6) | |
H15 | −0.2445 | 0.6212 | 0.4642 | 0.034* | |
C16 | −0.17007 (18) | 0.52737 (17) | 0.44225 (8) | 0.0288 (6) | |
H16 | −0.1940 | 0.4833 | 0.4582 | 0.035* | |
C17 | −0.10565 (17) | 0.50939 (15) | 0.41537 (8) | 0.0247 (6) | |
H17 | −0.0867 | 0.4526 | 0.4130 | 0.030* | |
C18 | −0.06699 (15) | 0.57262 (15) | 0.39130 (7) | 0.0181 (5) | |
C19 | −0.18646 (17) | 0.57902 (15) | 0.29672 (8) | 0.0265 (6) | |
H19A | −0.1868 | 0.5873 | 0.2671 | 0.040* | |
H19B | −0.2429 | 0.5884 | 0.3075 | 0.040* | |
H19C | −0.1686 | 0.5211 | 0.3030 | 0.040* | |
C20 | −0.00600 (17) | 0.77649 (15) | 0.40344 (7) | 0.0227 (6) | |
H20A | 0.0224 | 0.8212 | 0.3880 | 0.034* | |
H20B | 0.0359 | 0.7399 | 0.4164 | 0.034* | |
H20C | −0.0416 | 0.8020 | 0.4245 | 0.034* | |
C21 | 0.22608 (17) | 0.53580 (14) | 0.42264 (7) | 0.0206 (5) | |
C22 | 0.16839 (18) | 0.59961 (15) | 0.43274 (8) | 0.0264 (6) | |
H22 | 0.1155 | 0.6001 | 0.4194 | 0.032* | |
C23 | 0.18557 (19) | 0.66182 (16) | 0.46131 (8) | 0.0295 (6) | |
H23 | 0.1447 | 0.7039 | 0.4671 | 0.035* | |
C24 | 0.26167 (19) | 0.66321 (16) | 0.48145 (8) | 0.0307 (6) | |
H24 | 0.2739 | 0.7057 | 0.5011 | 0.037* | |
C25 | 0.31964 (18) | 0.60072 (15) | 0.47213 (7) | 0.0244 (6) | |
H25 | 0.3722 | 0.6011 | 0.4857 | 0.029* | |
C26 | 0.30359 (16) | 0.53794 (14) | 0.44382 (7) | 0.0191 (5) | |
C27 | 0.44191 (16) | 0.50477 (14) | 0.42074 (7) | 0.0205 (5) | |
C28 | 0.51903 (18) | 0.49602 (16) | 0.43994 (8) | 0.0269 (6) | |
H28 | 0.5225 | 0.4653 | 0.4648 | 0.032* | |
C29 | 0.59142 (19) | 0.53139 (17) | 0.42340 (9) | 0.0333 (7) | |
H29 | 0.6437 | 0.5242 | 0.4368 | 0.040* | |
C30 | 0.58688 (19) | 0.57695 (18) | 0.38751 (9) | 0.0348 (7) | |
H30 | 0.6354 | 0.6041 | 0.3770 | 0.042* | |
C31 | 0.51092 (19) | 0.58309 (15) | 0.36667 (9) | 0.0310 (6) | |
H31 | 0.5084 | 0.6136 | 0.3417 | 0.037* | |
C32 | 0.43867 (17) | 0.54505 (14) | 0.38190 (8) | 0.0224 (5) | |
C33 | 0.33363 (17) | 0.45479 (15) | 0.35471 (7) | 0.0212 (5) | |
C34 | 0.38313 (18) | 0.40175 (16) | 0.33094 (7) | 0.0261 (6) | |
H34 | 0.4316 | 0.4240 | 0.3180 | 0.031* | |
C35 | 0.36331 (19) | 0.31719 (17) | 0.32570 (8) | 0.0312 (6) | |
H35 | 0.3968 | 0.2821 | 0.3087 | 0.037* | |
C36 | 0.29458 (19) | 0.28494 (16) | 0.34544 (8) | 0.0311 (6) | |
H36 | 0.2814 | 0.2265 | 0.3430 | 0.037* | |
C37 | 0.24396 (18) | 0.33734 (15) | 0.36908 (8) | 0.0252 (6) | |
H37 | 0.1965 | 0.3139 | 0.3824 | 0.030* | |
C38 | 0.26102 (17) | 0.42343 (15) | 0.37376 (7) | 0.0207 (5) | |
C39 | 0.36655 (18) | 0.40468 (15) | 0.46536 (7) | 0.0243 (6) | |
H39A | 0.3106 | 0.3792 | 0.4665 | 0.036* | |
H39B | 0.3818 | 0.4259 | 0.4925 | 0.036* | |
H39C | 0.4074 | 0.3620 | 0.4567 | 0.036* | |
C40 | 0.3533 (2) | 0.59413 (17) | 0.32455 (8) | 0.0328 (7) | |
H40A | 0.3929 | 0.5744 | 0.3038 | 0.049* | |
H40B | 0.3655 | 0.6532 | 0.3314 | 0.049* | |
H40C | 0.2961 | 0.5899 | 0.3139 | 0.049* | |
C41 | 0.0552 (6) | 0.3854 (4) | 0.46578 (13) | 0.0380 (12) | 0.790 (8) |
H41A | 0.0162 | 0.4308 | 0.4744 | 0.046* | 0.790 (8) |
H41B | 0.1132 | 0.4036 | 0.4719 | 0.046* | 0.790 (8) |
C42 | 0.0353 (3) | 0.3049 (4) | 0.48744 (12) | 0.0405 (12) | 0.790 (8) |
H42A | 0.0039 | 0.3162 | 0.5129 | 0.049* | 0.790 (8) |
H42B | 0.0872 | 0.2736 | 0.4942 | 0.049* | 0.790 (8) |
C43 | −0.0177 (3) | 0.2556 (3) | 0.45750 (14) | 0.0388 (11) | 0.790 (8) |
H43A | −0.0122 | 0.1940 | 0.4621 | 0.047* | 0.790 (8) |
H43B | −0.0775 | 0.2717 | 0.4597 | 0.047* | 0.790 (8) |
C44 | 0.0174 (4) | 0.2806 (3) | 0.41696 (15) | 0.0356 (12) | 0.790 (8) |
H44A | 0.0648 | 0.2434 | 0.4093 | 0.043* | 0.790 (8) |
H44B | −0.0260 | 0.2771 | 0.3954 | 0.043* | 0.790 (8) |
C41B | 0.063 (2) | 0.4049 (16) | 0.4631 (5) | 0.038 (3) | 0.210 (8) |
H41C | 0.0464 | 0.4653 | 0.4641 | 0.046* | 0.210 (8) |
H41D | 0.1227 | 0.3996 | 0.4703 | 0.046* | 0.210 (8) |
C42B | 0.0085 (12) | 0.3520 (12) | 0.4910 (4) | 0.040 (2) | 0.210 (8) |
H42C | 0.0338 | 0.3477 | 0.5186 | 0.048* | 0.210 (8) |
H42D | −0.0482 | 0.3769 | 0.4936 | 0.048* | 0.210 (8) |
C43B | 0.0048 (15) | 0.2675 (11) | 0.4709 (6) | 0.040 (2) | 0.210 (8) |
H43C | −0.0529 | 0.2447 | 0.4721 | 0.048* | 0.210 (8) |
H43D | 0.0428 | 0.2273 | 0.4848 | 0.048* | 0.210 (8) |
C44B | 0.0314 (18) | 0.2792 (9) | 0.4274 (5) | 0.038 (3) | 0.210 (8) |
H44C | 0.0832 | 0.2468 | 0.4217 | 0.045* | 0.210 (8) |
H44D | −0.0131 | 0.2596 | 0.4085 | 0.045* | 0.210 (8) |
C45 | 0.1079 (2) | 0.36793 (17) | 0.29266 (7) | 0.0310 (7) | |
H45A | 0.1274 | 0.3086 | 0.2904 | 0.037* | |
H45B | 0.1574 | 0.4056 | 0.2934 | 0.037* | |
C46 | 0.0515 (2) | 0.39048 (17) | 0.25683 (8) | 0.0322 (7) | |
H46A | 0.0642 | 0.4480 | 0.2466 | 0.039* | |
H46B | 0.0588 | 0.3496 | 0.2342 | 0.039* | |
C47 | −0.0369 (2) | 0.3863 (2) | 0.27371 (8) | 0.0408 (8) | |
H47A | −0.0640 | 0.4425 | 0.2725 | 0.049* | |
H47B | −0.0711 | 0.3454 | 0.2580 | 0.049* | |
C48 | −0.0273 (2) | 0.35759 (19) | 0.31744 (8) | 0.0374 (7) | |
H48A | −0.0682 | 0.3869 | 0.3352 | 0.045* | |
H48B | −0.0364 | 0.2958 | 0.3197 | 0.045* | |
N1 | 0.00017 (13) | 0.54988 (11) | 0.36630 (6) | 0.0176 (4) | |
N2 | −0.05762 (14) | 0.72633 (12) | 0.37581 (6) | 0.0194 (4) | |
N3 | −0.12926 (13) | 0.63808 (11) | 0.31516 (6) | 0.0182 (4) | |
N4 | 0.20224 (13) | 0.47367 (12) | 0.39503 (6) | 0.0184 (4) | |
N5 | 0.36636 (14) | 0.47409 (12) | 0.43652 (6) | 0.0192 (4) | |
N6 | 0.36110 (14) | 0.54189 (12) | 0.36104 (6) | 0.0231 (5) | |
Fe1 | 0.08313 (2) | 0.45812 (2) | 0.37925 (2) | 0.01653 (11) | |
O1 | 0.04577 (13) | 0.36799 (10) | 0.42238 (5) | 0.0287 (4) | |
O2 | 0.05724 (12) | 0.37914 (11) | 0.32899 (5) | 0.0272 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0183 (14) | 0.0122 (10) | 0.0199 (12) | −0.0029 (9) | −0.0020 (10) | −0.0015 (9) |
C2 | 0.0200 (15) | 0.0189 (11) | 0.0212 (12) | 0.0012 (10) | −0.0024 (10) | 0.0023 (9) |
C3 | 0.0215 (15) | 0.0225 (11) | 0.0238 (13) | −0.0024 (11) | 0.0046 (10) | −0.0007 (10) |
C4 | 0.0290 (16) | 0.0240 (12) | 0.0172 (11) | −0.0043 (11) | 0.0014 (10) | 0.0021 (10) |
C5 | 0.0253 (15) | 0.0167 (11) | 0.0202 (12) | −0.0013 (10) | −0.0050 (10) | 0.0020 (9) |
C6 | 0.0187 (14) | 0.0131 (10) | 0.0209 (12) | −0.0021 (9) | −0.0004 (10) | −0.0033 (9) |
C7 | 0.0200 (15) | 0.0211 (11) | 0.0220 (12) | 0.0013 (10) | 0.0006 (10) | 0.0000 (10) |
C8 | 0.0245 (16) | 0.0287 (13) | 0.0283 (14) | 0.0004 (11) | −0.0067 (11) | −0.0022 (11) |
C9 | 0.0319 (19) | 0.0312 (14) | 0.0435 (17) | 0.0130 (13) | −0.0122 (13) | 0.0004 (12) |
C10 | 0.045 (2) | 0.0208 (12) | 0.0480 (18) | 0.0117 (13) | −0.0108 (15) | −0.0061 (12) |
C11 | 0.0326 (18) | 0.0245 (13) | 0.0344 (15) | 0.0016 (12) | −0.0078 (13) | −0.0062 (11) |
C12 | 0.0194 (15) | 0.0224 (12) | 0.0230 (12) | 0.0010 (10) | 0.0004 (10) | −0.0012 (10) |
C13 | 0.0176 (14) | 0.0238 (12) | 0.0159 (11) | −0.0032 (10) | −0.0029 (9) | 0.0004 (9) |
C14 | 0.0183 (15) | 0.0304 (13) | 0.0238 (13) | −0.0014 (11) | −0.0021 (10) | −0.0058 (11) |
C15 | 0.0180 (15) | 0.0432 (15) | 0.0246 (13) | −0.0055 (12) | 0.0062 (11) | −0.0049 (12) |
C16 | 0.0231 (16) | 0.0346 (14) | 0.0288 (14) | −0.0081 (12) | 0.0028 (11) | 0.0063 (11) |
C17 | 0.0220 (15) | 0.0222 (12) | 0.0299 (13) | −0.0017 (10) | −0.0001 (11) | 0.0064 (10) |
C18 | 0.0131 (14) | 0.0226 (11) | 0.0185 (12) | −0.0010 (10) | −0.0027 (9) | 0.0001 (9) |
C19 | 0.0186 (15) | 0.0253 (12) | 0.0356 (15) | −0.0028 (11) | −0.0017 (11) | −0.0036 (11) |
C20 | 0.0232 (15) | 0.0211 (12) | 0.0237 (13) | −0.0024 (10) | −0.0027 (10) | −0.0006 (10) |
C21 | 0.0224 (15) | 0.0201 (11) | 0.0192 (12) | 0.0013 (10) | −0.0010 (10) | −0.0013 (10) |
C22 | 0.0200 (15) | 0.0280 (13) | 0.0311 (14) | 0.0033 (11) | −0.0092 (11) | −0.0051 (11) |
C23 | 0.0271 (17) | 0.0286 (13) | 0.0330 (14) | 0.0093 (12) | −0.0047 (12) | −0.0085 (11) |
C24 | 0.0337 (18) | 0.0279 (13) | 0.0307 (14) | 0.0028 (12) | −0.0056 (12) | −0.0134 (11) |
C25 | 0.0204 (15) | 0.0297 (13) | 0.0230 (13) | 0.0007 (11) | −0.0041 (10) | −0.0028 (10) |
C26 | 0.0192 (14) | 0.0196 (11) | 0.0184 (11) | 0.0009 (10) | 0.0022 (9) | −0.0006 (9) |
C27 | 0.0178 (14) | 0.0192 (11) | 0.0245 (13) | 0.0010 (10) | 0.0041 (10) | −0.0058 (10) |
C28 | 0.0255 (16) | 0.0300 (13) | 0.0252 (13) | 0.0030 (11) | −0.0007 (11) | −0.0105 (11) |
C29 | 0.0183 (16) | 0.0388 (15) | 0.0428 (16) | −0.0010 (12) | 0.0025 (12) | −0.0202 (13) |
C30 | 0.0248 (17) | 0.0324 (14) | 0.0473 (17) | −0.0103 (13) | 0.0118 (13) | −0.0127 (13) |
C31 | 0.0358 (19) | 0.0219 (12) | 0.0351 (15) | −0.0038 (12) | 0.0124 (13) | −0.0030 (11) |
C32 | 0.0233 (15) | 0.0164 (11) | 0.0274 (13) | 0.0021 (10) | 0.0073 (11) | −0.0048 (10) |
C33 | 0.0271 (16) | 0.0224 (12) | 0.0142 (11) | 0.0056 (11) | −0.0040 (10) | 0.0014 (9) |
C34 | 0.0258 (16) | 0.0316 (13) | 0.0208 (12) | 0.0042 (12) | −0.0025 (11) | −0.0022 (10) |
C35 | 0.0303 (18) | 0.0332 (14) | 0.0301 (14) | 0.0117 (13) | −0.0054 (12) | −0.0118 (12) |
C36 | 0.0275 (17) | 0.0230 (13) | 0.0430 (16) | 0.0034 (11) | −0.0079 (13) | −0.0121 (12) |
C37 | 0.0172 (14) | 0.0246 (13) | 0.0339 (14) | 0.0017 (11) | −0.0047 (11) | −0.0044 (11) |
C38 | 0.0198 (14) | 0.0229 (12) | 0.0195 (12) | 0.0061 (10) | −0.0063 (10) | −0.0032 (10) |
C39 | 0.0245 (16) | 0.0252 (12) | 0.0232 (13) | 0.0057 (11) | 0.0027 (11) | 0.0020 (10) |
C40 | 0.0338 (18) | 0.0329 (14) | 0.0316 (15) | 0.0056 (12) | 0.0033 (12) | 0.0116 (12) |
C41 | 0.056 (3) | 0.038 (3) | 0.0193 (19) | −0.005 (2) | −0.0013 (19) | 0.0042 (18) |
C42 | 0.045 (3) | 0.047 (3) | 0.0293 (19) | −0.012 (2) | −0.0061 (17) | 0.0139 (19) |
C43 | 0.042 (3) | 0.044 (2) | 0.030 (2) | −0.0157 (19) | −0.0056 (18) | 0.0096 (18) |
C44 | 0.053 (3) | 0.0231 (17) | 0.031 (2) | −0.0130 (17) | −0.002 (2) | 0.0099 (16) |
C41B | 0.048 (5) | 0.045 (5) | 0.021 (5) | −0.006 (5) | 0.002 (4) | 0.016 (4) |
C42B | 0.047 (5) | 0.045 (5) | 0.028 (4) | −0.009 (4) | −0.003 (4) | 0.010 (4) |
C43B | 0.049 (5) | 0.040 (4) | 0.031 (5) | −0.009 (4) | −0.002 (4) | 0.013 (4) |
C44B | 0.050 (5) | 0.036 (5) | 0.028 (5) | 0.000 (4) | −0.005 (5) | 0.014 (4) |
C45 | 0.041 (2) | 0.0278 (13) | 0.0241 (13) | 0.0064 (12) | −0.0021 (12) | −0.0067 (11) |
C46 | 0.0403 (19) | 0.0287 (13) | 0.0277 (14) | 0.0020 (12) | −0.0069 (12) | −0.0015 (11) |
C47 | 0.047 (2) | 0.0438 (16) | 0.0322 (15) | 0.0122 (15) | −0.0095 (14) | −0.0108 (13) |
C48 | 0.0323 (19) | 0.0430 (16) | 0.0369 (16) | −0.0113 (14) | −0.0083 (13) | −0.0070 (13) |
N1 | 0.0148 (11) | 0.0189 (9) | 0.0189 (9) | 0.0010 (8) | −0.0010 (8) | 0.0041 (8) |
N2 | 0.0216 (12) | 0.0185 (9) | 0.0180 (10) | −0.0009 (8) | −0.0027 (8) | −0.0007 (8) |
N3 | 0.0170 (12) | 0.0162 (9) | 0.0215 (10) | −0.0005 (8) | −0.0035 (8) | −0.0012 (8) |
N4 | 0.0136 (12) | 0.0175 (9) | 0.0242 (10) | 0.0030 (8) | −0.0037 (8) | −0.0020 (8) |
N5 | 0.0173 (12) | 0.0210 (9) | 0.0193 (10) | 0.0014 (8) | −0.0009 (8) | 0.0003 (8) |
N6 | 0.0270 (13) | 0.0207 (10) | 0.0217 (10) | 0.0014 (9) | 0.0017 (9) | 0.0020 (8) |
Fe1 | 0.0167 (2) | 0.01553 (17) | 0.01733 (19) | 0.00079 (15) | −0.00282 (15) | 0.00016 (15) |
O1 | 0.0407 (13) | 0.0233 (8) | 0.0220 (9) | −0.0009 (8) | 0.0016 (8) | 0.0036 (7) |
O2 | 0.0302 (12) | 0.0271 (9) | 0.0242 (9) | −0.0020 (8) | −0.0053 (8) | −0.0073 (7) |
C1—N1 | 1.394 (3) | C31—H31 | 0.9500 |
C1—C6 | 1.411 (3) | C32—N6 | 1.415 (4) |
C1—C2 | 1.416 (4) | C33—C34 | 1.390 (4) |
C2—C3 | 1.378 (3) | C33—C38 | 1.406 (4) |
C2—H2 | 0.9500 | C33—N6 | 1.460 (3) |
C3—C4 | 1.384 (4) | C34—C35 | 1.384 (4) |
C3—H3 | 0.9500 | C34—H34 | 0.9500 |
C4—C5 | 1.397 (4) | C35—C36 | 1.372 (4) |
C4—H4 | 0.9500 | C35—H35 | 0.9500 |
C5—C6 | 1.388 (3) | C36—C37 | 1.392 (4) |
C5—H5 | 0.9500 | C36—H36 | 0.9500 |
C6—N3 | 1.444 (3) | C37—C38 | 1.396 (3) |
C7—C8 | 1.387 (4) | C37—H37 | 0.9500 |
C7—N3 | 1.415 (3) | C38—N4 | 1.413 (3) |
C7—C12 | 1.418 (3) | C39—N5 | 1.448 (3) |
C8—C9 | 1.397 (4) | C39—H39A | 0.9800 |
C8—H8 | 0.9500 | C39—H39B | 0.9800 |
C9—C10 | 1.384 (4) | C39—H39C | 0.9800 |
C9—H9 | 0.9500 | C40—N6 | 1.458 (3) |
C10—C11 | 1.386 (4) | C40—H40A | 0.9800 |
C10—H10 | 0.9500 | C40—H40B | 0.9800 |
C11—C12 | 1.384 (4) | C40—H40C | 0.9800 |
C11—H11 | 0.9500 | C41—O1 | 1.455 (5) |
C12—N2 | 1.415 (3) | C41—C42 | 1.490 (6) |
C13—C14 | 1.388 (4) | C41—H41A | 0.9900 |
C13—C18 | 1.411 (3) | C41—H41B | 0.9900 |
C13—N2 | 1.448 (3) | C42—C43 | 1.512 (6) |
C14—C15 | 1.386 (4) | C42—H42A | 0.9900 |
C14—H14 | 0.9500 | C42—H42B | 0.9900 |
C15—C16 | 1.377 (4) | C43—C44 | 1.495 (5) |
C15—H15 | 0.9500 | C43—H43A | 0.9900 |
C16—C17 | 1.383 (4) | C43—H43B | 0.9900 |
C16—H16 | 0.9500 | C44—O1 | 1.464 (4) |
C17—C18 | 1.414 (3) | C44—H44A | 0.9900 |
C17—H17 | 0.9500 | C44—H44B | 0.9900 |
C18—N1 | 1.396 (3) | C41B—O1 | 1.479 (14) |
C19—N3 | 1.439 (3) | C41B—C42B | 1.512 (17) |
C19—H19A | 0.9800 | C41B—H41C | 0.9900 |
C19—H19B | 0.9800 | C41B—H41D | 0.9900 |
C19—H19C | 0.9800 | C42B—C43B | 1.492 (16) |
C20—N2 | 1.458 (3) | C42B—H42C | 0.9900 |
C20—H20A | 0.9800 | C42B—H42D | 0.9900 |
C20—H20B | 0.9800 | C43B—C44B | 1.497 (15) |
C20—H20C | 0.9800 | C43B—H43C | 0.9900 |
C21—N4 | 1.388 (3) | C43B—H43D | 0.9900 |
C21—C22 | 1.405 (4) | C44B—O1 | 1.431 (14) |
C21—C26 | 1.419 (4) | C44B—H44C | 0.9900 |
C22—C23 | 1.385 (3) | C44B—H44D | 0.9900 |
C22—H22 | 0.9500 | C45—O2 | 1.449 (3) |
C23—C24 | 1.382 (4) | C45—C46 | 1.522 (4) |
C23—H23 | 0.9500 | C45—H45A | 0.9900 |
C24—C25 | 1.387 (4) | C45—H45B | 0.9900 |
C24—H24 | 0.9500 | C46—C47 | 1.516 (5) |
C25—C26 | 1.382 (3) | C46—H46A | 0.9900 |
C25—H25 | 0.9500 | C46—H46B | 0.9900 |
C26—N5 | 1.442 (3) | C47—C48 | 1.510 (4) |
C27—C28 | 1.389 (4) | C47—H47A | 0.9900 |
C27—N5 | 1.399 (3) | C47—H47B | 0.9900 |
C27—C32 | 1.423 (4) | C48—O2 | 1.442 (3) |
C28—C29 | 1.393 (4) | C48—H48A | 0.9900 |
C28—H28 | 0.9500 | C48—H48B | 0.9900 |
C29—C30 | 1.380 (4) | N1—Fe1 | 2.0092 (19) |
C29—H29 | 0.9500 | N4—Fe1 | 1.985 (2) |
C30—C31 | 1.395 (4) | Fe1—O1 | 2.0926 (17) |
C30—H30 | 0.9500 | Fe1—O2 | 2.1068 (16) |
C31—C32 | 1.393 (4) | ||
N1—C1—C6 | 126.7 (2) | C33—C38—N4 | 124.6 (2) |
N1—C1—C2 | 117.2 (2) | N5—C39—H39A | 109.5 |
C6—C1—C2 | 116.0 (2) | N5—C39—H39B | 109.5 |
C3—C2—C1 | 122.8 (2) | H39A—C39—H39B | 109.5 |
C3—C2—H2 | 118.6 | N5—C39—H39C | 109.5 |
C1—C2—H2 | 118.6 | H39A—C39—H39C | 109.5 |
C2—C3—C4 | 120.6 (3) | H39B—C39—H39C | 109.5 |
C2—C3—H3 | 119.7 | N6—C40—H40A | 109.5 |
C4—C3—H3 | 119.7 | N6—C40—H40B | 109.5 |
C3—C4—C5 | 117.7 (2) | H40A—C40—H40B | 109.5 |
C3—C4—H4 | 121.1 | N6—C40—H40C | 109.5 |
C5—C4—H4 | 121.1 | H40A—C40—H40C | 109.5 |
C6—C5—C4 | 122.3 (2) | H40B—C40—H40C | 109.5 |
C6—C5—H5 | 118.8 | O1—C41—C42 | 106.3 (3) |
C4—C5—H5 | 118.8 | O1—C41—H41A | 110.5 |
C5—C6—C1 | 120.4 (2) | C42—C41—H41A | 110.5 |
C5—C6—N3 | 118.0 (2) | O1—C41—H41B | 110.5 |
C1—C6—N3 | 121.6 (2) | C42—C41—H41B | 110.5 |
C8—C7—N3 | 124.2 (2) | H41A—C41—H41B | 108.7 |
C8—C7—C12 | 119.5 (2) | C41—C42—C43 | 104.5 (4) |
N3—C7—C12 | 116.3 (2) | C41—C42—H42A | 110.9 |
C7—C8—C9 | 120.5 (3) | C43—C42—H42A | 110.9 |
C7—C8—H8 | 119.7 | C41—C42—H42B | 110.9 |
C9—C8—H8 | 119.7 | C43—C42—H42B | 110.9 |
C10—C9—C8 | 119.4 (3) | H42A—C42—H42B | 108.9 |
C10—C9—H9 | 120.3 | C44—C43—C42 | 103.3 (3) |
C8—C9—H9 | 120.3 | C44—C43—H43A | 111.1 |
C9—C10—C11 | 120.7 (2) | C42—C43—H43A | 111.1 |
C9—C10—H10 | 119.7 | C44—C43—H43B | 111.1 |
C11—C10—H10 | 119.7 | C42—C43—H43B | 111.1 |
C12—C11—C10 | 120.5 (3) | H43A—C43—H43B | 109.1 |
C12—C11—H11 | 119.8 | O1—C44—C43 | 104.9 (3) |
C10—C11—H11 | 119.8 | O1—C44—H44A | 110.8 |
C11—C12—N2 | 124.1 (2) | C43—C44—H44A | 110.8 |
C11—C12—C7 | 119.2 (2) | O1—C44—H44B | 110.8 |
N2—C12—C7 | 116.7 (2) | C43—C44—H44B | 110.8 |
C14—C13—C18 | 120.5 (2) | H44A—C44—H44B | 108.8 |
C14—C13—N2 | 118.6 (2) | O1—C41B—C42B | 102.9 (12) |
C18—C13—N2 | 120.8 (2) | O1—C41B—H41C | 111.2 |
C15—C14—C13 | 121.7 (2) | C42B—C41B—H41C | 111.2 |
C15—C14—H14 | 119.1 | O1—C41B—H41D | 111.2 |
C13—C14—H14 | 119.1 | C42B—C41B—H41D | 111.2 |
C16—C15—C14 | 118.8 (2) | H41C—C41B—H41D | 109.1 |
C16—C15—H15 | 120.6 | C43B—C42B—C41B | 104.4 (13) |
C14—C15—H15 | 120.6 | C43B—C42B—H42C | 110.9 |
C15—C16—C17 | 120.4 (2) | C41B—C42B—H42C | 110.9 |
C15—C16—H16 | 119.8 | C43B—C42B—H42D | 110.9 |
C17—C16—H16 | 119.8 | C41B—C42B—H42D | 110.9 |
C16—C17—C18 | 122.3 (2) | H42C—C42B—H42D | 108.9 |
C16—C17—H17 | 118.9 | C42B—C43B—C44B | 107.4 (12) |
C18—C17—H17 | 118.9 | C42B—C43B—H43C | 110.2 |
N1—C18—C13 | 124.9 (2) | C44B—C43B—H43C | 110.2 |
N1—C18—C17 | 118.7 (2) | C42B—C43B—H43D | 110.2 |
C13—C18—C17 | 116.3 (2) | C44B—C43B—H43D | 110.2 |
N3—C19—H19A | 109.5 | H43C—C43B—H43D | 108.5 |
N3—C19—H19B | 109.5 | O1—C44B—C43B | 106.0 (12) |
H19A—C19—H19B | 109.5 | O1—C44B—H44C | 110.5 |
N3—C19—H19C | 109.5 | C43B—C44B—H44C | 110.5 |
H19A—C19—H19C | 109.5 | O1—C44B—H44D | 110.5 |
H19B—C19—H19C | 109.5 | C43B—C44B—H44D | 110.5 |
N2—C20—H20A | 109.5 | H44C—C44B—H44D | 108.7 |
N2—C20—H20B | 109.5 | O2—C45—C46 | 105.9 (2) |
H20A—C20—H20B | 109.5 | O2—C45—H45A | 110.6 |
N2—C20—H20C | 109.5 | C46—C45—H45A | 110.6 |
H20A—C20—H20C | 109.5 | O2—C45—H45B | 110.6 |
H20B—C20—H20C | 109.5 | C46—C45—H45B | 110.6 |
N4—C21—C22 | 118.8 (2) | H45A—C45—H45B | 108.7 |
N4—C21—C26 | 125.1 (2) | C47—C46—C45 | 105.0 (2) |
C22—C21—C26 | 116.1 (2) | C47—C46—H46A | 110.7 |
C23—C22—C21 | 122.6 (3) | C45—C46—H46A | 110.7 |
C23—C22—H22 | 118.7 | C47—C46—H46B | 110.7 |
C21—C22—H22 | 118.7 | C45—C46—H46B | 110.7 |
C24—C23—C22 | 120.5 (2) | H46A—C46—H46B | 108.8 |
C24—C23—H23 | 119.7 | C48—C47—C46 | 105.4 (3) |
C22—C23—H23 | 119.7 | C48—C47—H47A | 110.7 |
C23—C24—C25 | 118.0 (2) | C46—C47—H47A | 110.7 |
C23—C24—H24 | 121.0 | C48—C47—H47B | 110.7 |
C25—C24—H24 | 121.0 | C46—C47—H47B | 110.7 |
C26—C25—C24 | 122.4 (3) | H47A—C47—H47B | 108.8 |
C26—C25—H25 | 118.8 | O2—C48—C47 | 105.8 (2) |
C24—C25—H25 | 118.8 | O2—C48—H48A | 110.6 |
C25—C26—C21 | 120.5 (2) | C47—C48—H48A | 110.6 |
C25—C26—N5 | 119.0 (2) | O2—C48—H48B | 110.6 |
C21—C26—N5 | 120.5 (2) | C47—C48—H48B | 110.6 |
C28—C27—N5 | 124.2 (2) | H48A—C48—H48B | 108.7 |
C28—C27—C32 | 118.8 (2) | C1—N1—C18 | 122.71 (19) |
N5—C27—C32 | 117.0 (2) | C1—N1—Fe1 | 112.67 (16) |
C27—C28—C29 | 121.3 (3) | C18—N1—Fe1 | 124.62 (15) |
C27—C28—H28 | 119.4 | C12—N2—C13 | 112.8 (2) |
C29—C28—H28 | 119.4 | C12—N2—C20 | 117.01 (19) |
C30—C29—C28 | 119.8 (3) | C13—N2—C20 | 111.86 (17) |
C30—C29—H29 | 120.1 | C7—N3—C19 | 118.6 (2) |
C28—C29—H29 | 120.1 | C7—N3—C6 | 113.33 (19) |
C29—C30—C31 | 119.9 (3) | C19—N3—C6 | 115.48 (19) |
C29—C30—H30 | 120.0 | C21—N4—C38 | 122.4 (2) |
C31—C30—H30 | 120.0 | C21—N4—Fe1 | 121.30 (16) |
C32—C31—C30 | 121.0 (3) | C38—N4—Fe1 | 115.99 (15) |
C32—C31—H31 | 119.5 | C27—N5—C26 | 114.68 (19) |
C30—C31—H31 | 119.5 | C27—N5—C39 | 120.1 (2) |
C31—C32—N6 | 124.5 (2) | C26—N5—C39 | 115.07 (19) |
C31—C32—C27 | 118.9 (3) | C32—N6—C40 | 116.8 (2) |
N6—C32—C27 | 116.6 (2) | C32—N6—C33 | 111.40 (19) |
C34—C33—C38 | 120.3 (2) | C40—N6—C33 | 113.1 (2) |
C34—C33—N6 | 118.5 (2) | N4—Fe1—N1 | 126.64 (8) |
C38—C33—N6 | 121.1 (2) | N4—Fe1—O1 | 100.46 (8) |
C35—C34—C33 | 121.5 (3) | N1—Fe1—O1 | 116.49 (8) |
C35—C34—H34 | 119.3 | N4—Fe1—O2 | 117.67 (8) |
C33—C34—H34 | 119.3 | N1—Fe1—O2 | 97.67 (8) |
C36—C35—C34 | 118.9 (3) | O1—Fe1—O2 | 93.90 (7) |
C36—C35—H35 | 120.6 | C41—O1—C44 | 109.2 (3) |
C34—C35—H35 | 120.6 | C44B—O1—C41B | 108.2 (11) |
C35—C36—C37 | 120.3 (2) | C44B—O1—Fe1 | 142.2 (8) |
C35—C36—H36 | 119.8 | C41—O1—Fe1 | 120.1 (2) |
C37—C36—H36 | 119.8 | C44—O1—Fe1 | 130.4 (2) |
C36—C37—C38 | 121.8 (3) | C41B—O1—Fe1 | 106.7 (7) |
C36—C37—H37 | 119.1 | C48—O2—C45 | 106.1 (2) |
C38—C37—H37 | 119.1 | C48—O2—Fe1 | 121.89 (17) |
C37—C38—C33 | 117.1 (2) | C45—O2—Fe1 | 127.18 (16) |
C37—C38—N4 | 118.2 (2) | ||
N1—C1—C2—C3 | 172.5 (2) | C42—C43—C44—O1 | −32.1 (5) |
C6—C1—C2—C3 | −3.5 (3) | O1—C41B—C42B—C43B | 30 (3) |
C1—C2—C3—C4 | 2.7 (4) | C41B—C42B—C43B—C44B | −18 (3) |
C2—C3—C4—C5 | 0.0 (3) | C42B—C43B—C44B—O1 | −3 (2) |
C3—C4—C5—C6 | −1.9 (3) | O2—C45—C46—C47 | −17.9 (3) |
C4—C5—C6—C1 | 1.0 (3) | C45—C46—C47—C48 | −2.7 (3) |
C4—C5—C6—N3 | −177.8 (2) | C46—C47—C48—O2 | 22.5 (3) |
N1—C1—C6—C5 | −173.9 (2) | C6—C1—N1—C18 | −27.5 (3) |
C2—C1—C6—C5 | 1.6 (3) | C2—C1—N1—C18 | 157.1 (2) |
N1—C1—C6—N3 | 4.8 (3) | C6—C1—N1—Fe1 | 152.43 (18) |
C2—C1—C6—N3 | −179.66 (19) | C2—C1—N1—Fe1 | −23.0 (2) |
N3—C7—C8—C9 | −177.5 (3) | C13—C18—N1—C1 | −36.1 (3) |
C12—C7—C8—C9 | 2.7 (4) | C17—C18—N1—C1 | 147.9 (2) |
C7—C8—C9—C10 | 1.2 (5) | C13—C18—N1—Fe1 | 144.0 (2) |
C8—C9—C10—C11 | −2.7 (5) | C17—C18—N1—Fe1 | −31.9 (3) |
C9—C10—C11—C12 | 0.2 (5) | C11—C12—N2—C13 | 122.2 (3) |
C10—C11—C12—N2 | −175.6 (3) | C7—C12—N2—C13 | −57.1 (3) |
C10—C11—C12—C7 | 3.7 (4) | C11—C12—N2—C20 | −9.6 (4) |
C8—C7—C12—C11 | −5.2 (4) | C7—C12—N2—C20 | 171.1 (2) |
N3—C7—C12—C11 | 175.0 (2) | C14—C13—N2—C12 | −61.2 (3) |
C8—C7—C12—N2 | 174.2 (2) | C18—C13—N2—C12 | 121.1 (2) |
N3—C7—C12—N2 | −5.6 (3) | C14—C13—N2—C20 | 73.2 (3) |
C18—C13—C14—C15 | 2.5 (4) | C18—C13—N2—C20 | −104.5 (3) |
N2—C13—C14—C15 | −175.2 (2) | C8—C7—N3—C19 | −23.0 (4) |
C13—C14—C15—C16 | −0.7 (4) | C12—C7—N3—C19 | 156.8 (2) |
C14—C15—C16—C17 | −0.9 (4) | C8—C7—N3—C6 | 117.2 (3) |
C15—C16—C17—C18 | 0.9 (4) | C12—C7—N3—C6 | −63.0 (3) |
C14—C13—C18—N1 | −178.5 (2) | C5—C6—N3—C7 | −64.9 (3) |
N2—C13—C18—N1 | −0.8 (4) | C1—C6—N3—C7 | 116.4 (2) |
C14—C13—C18—C17 | −2.4 (3) | C5—C6—N3—C19 | 76.6 (3) |
N2—C13—C18—C17 | 175.2 (2) | C1—C6—N3—C19 | −102.2 (2) |
C16—C17—C18—N1 | 177.1 (2) | C22—C21—N4—C38 | 160.3 (2) |
C16—C17—C18—C13 | 0.8 (4) | C26—C21—N4—C38 | −23.6 (4) |
N4—C21—C22—C23 | 177.1 (2) | C22—C21—N4—Fe1 | −13.7 (3) |
C26—C21—C22—C23 | 0.6 (4) | C26—C21—N4—Fe1 | 162.43 (19) |
C21—C22—C23—C24 | −0.2 (4) | C37—C38—N4—C21 | 139.0 (2) |
C22—C23—C24—C25 | 0.0 (4) | C33—C38—N4—C21 | −45.0 (3) |
C23—C24—C25—C26 | −0.2 (4) | C37—C38—N4—Fe1 | −46.7 (3) |
C24—C25—C26—C21 | 0.6 (4) | C33—C38—N4—Fe1 | 129.3 (2) |
C24—C25—C26—N5 | −178.6 (2) | C28—C27—N5—C26 | 120.0 (2) |
N4—C21—C26—C25 | −177.0 (2) | C32—C27—N5—C26 | −62.0 (3) |
C22—C21—C26—C25 | −0.8 (3) | C28—C27—N5—C39 | −23.7 (3) |
N4—C21—C26—N5 | 2.2 (4) | C32—C27—N5—C39 | 154.3 (2) |
C22—C21—C26—N5 | 178.4 (2) | C25—C26—N5—C27 | −62.8 (3) |
N5—C27—C28—C29 | −177.1 (2) | C21—C26—N5—C27 | 118.0 (2) |
C32—C27—C28—C29 | 4.9 (3) | C25—C26—N5—C39 | 82.8 (3) |
C27—C28—C29—C30 | 0.8 (4) | C21—C26—N5—C39 | −96.4 (3) |
C28—C29—C30—C31 | −3.9 (4) | C31—C32—N6—C40 | −10.8 (3) |
C29—C30—C31—C32 | 1.2 (4) | C27—C32—N6—C40 | 170.5 (2) |
C30—C31—C32—N6 | −174.2 (2) | C31—C32—N6—C33 | 121.3 (2) |
C30—C31—C32—C27 | 4.5 (4) | C27—C32—N6—C33 | −57.5 (3) |
C28—C27—C32—C31 | −7.5 (3) | C34—C33—N6—C32 | −62.3 (3) |
N5—C27—C32—C31 | 174.4 (2) | C38—C33—N6—C32 | 114.5 (3) |
C28—C27—C32—N6 | 171.4 (2) | C34—C33—N6—C40 | 71.6 (3) |
N5—C27—C32—N6 | −6.7 (3) | C38—C33—N6—C40 | −111.6 (3) |
C38—C33—C34—C35 | −0.7 (4) | C43B—C44B—O1—C41B | 23 (3) |
N6—C33—C34—C35 | 176.1 (2) | C43B—C44B—O1—Fe1 | 179.4 (10) |
C33—C34—C35—C36 | −1.9 (4) | C42—C41—O1—C44 | 2.4 (8) |
C34—C35—C36—C37 | 2.4 (4) | C42—C41—O1—Fe1 | −171.7 (4) |
C35—C36—C37—C38 | −0.3 (4) | C43—C44—O1—C41 | 18.9 (6) |
C36—C37—C38—C33 | −2.3 (4) | C43—C44—O1—Fe1 | −167.9 (2) |
C36—C37—C38—N4 | 174.1 (2) | C42B—C41B—O1—C44B | −34 (3) |
C34—C33—C38—C37 | 2.7 (4) | C42B—C41B—O1—Fe1 | 161.2 (16) |
N6—C33—C38—C37 | −174.0 (2) | C47—C48—O2—C45 | −34.6 (3) |
C34—C33—C38—N4 | −173.3 (2) | C47—C48—O2—Fe1 | 122.5 (2) |
N6—C33—C38—N4 | 9.9 (4) | C46—C45—O2—C48 | 32.7 (3) |
O1—C41—C42—C43 | −22.4 (7) | C46—C45—O2—Fe1 | −122.7 (2) |
C41—C42—C43—C44 | 33.5 (6) |
9 | 10 | ||||
Fe1—N4 | 2.153 (4) | N4—Fe1—N7 | 89.8 (1) | Fe1—N1 | 2.009 (2) |
Fe1—N7 | 2.091 (3) | N4—Fe1—N9 | 122.6 (1) | Fe1—N4 | 1.986 (2) |
Fe1—N9 | 1.992 (4) | N4—Fe1—N10 | 115.7 (1) | Fe1—O1 | 2.093 (2) |
Fe1—N10 | 2.245 (3) | N7—Fe1—N9 | 79.8 (1) | Fe1—O2 | 2.107 (2) |
N7—Fe1—N10 | 139.6 (1) | ||||
Fe2—N1 | 1.947 (4) | N9—Fe1—N10 | 107.5 (1) | N1—Fe1—N4 | 126.64 (8) |
Fe2—N4 | 2.068 (3) | O1—Fe1—O2 | 93.90 (7) | ||
Fe2—N7 | 2.061 (4) | N1—Fe2—N4 | 143.6 (2) | N1–Fe1–O1 | 116.48 (8) |
N1—Fe2—N7 | 123.2 (2) | N1—Fe1—O2 | 97.67 (8) | ||
Fe1···Fe2 | 2.912 (1) | N4—Fe2—N7 | 93.0 (1) | N4—Fe1—O1 | 100.46 (8) |
Fe2···C21 | 2.425 (4) | N4—Fe1—O2 | 117.68 (8) | ||
Fe2···C38 | 3.181 (5) |
Note: (a) numbers in parentheses are standard uncertainties in the last significant figures. Atoms are labeled as indicated in Figs. 5 and 7. |
Entry | Atom 1 | Atom 2 | Bond Order |
1 | Fe1 | Fe2 | -0.113 |
2 | Fe1 | N4 | 0.342 |
3 | Fe1 | N7 | 0.296 |
4 | Fe1 | N9 | 0.253 |
5 | Fe1 | N10 | 0.564 |
6 | Fe2 | N1 | 0.556 |
7 | Fe2 | N4 | 0.303 |
8 | Fe2 | N7 | 0.383 |
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