Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806016758/bh2014sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806016758/bh2014Isup2.hkl |
CCDC reference: 610692
Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1999); software used to prepare material for publication: SHELXTL.
[Fe(C16H16NO6)2] | F(000) = 1440 |
Mr = 692.45 | Dx = 1.520 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 4888 reflections |
a = 17.326 (3) Å | θ = 2.8–27.0° |
b = 8.0669 (15) Å | µ = 0.57 mm−1 |
c = 21.673 (4) Å | T = 298 K |
β = 92.441 (2)° | Block, red |
V = 3026.4 (10) Å3 | 0.32 × 0.28 × 0.14 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 2775 independent reflections |
Radiation source: fine-focus sealed tube | 2537 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.020 |
φ and ω scans | θmax = 25.5°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Bruker, 1999) | h = −13→20 |
Tmin = 0.839, Tmax = 0.925 | k = −9→9 |
7611 measured reflections | l = −26→24 |
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)] = 0.031 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.082 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0501P)2 + 0.8069P] where P = (Fo2 + 2Fc2)/3 |
2775 reflections | (Δ/σ)max < 0.001 |
213 parameters | Δρmax = 0.38 e Å−3 |
0 restraints | Δρmin = −0.22 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. 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 > 2sigma(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 | 0.0000 | 0.20534 (3) | 0.2500 | 0.02922 (12) | |
C1 | 0.08622 (9) | 0.3374 (2) | 0.21249 (7) | 0.0334 (3) | |
C2 | 0.11527 (10) | 0.1828 (2) | 0.23547 (8) | 0.0384 (4) | |
H2 | 0.1544 | 0.1684 | 0.2657 | 0.046* | |
C3 | 0.07386 (11) | 0.0554 (2) | 0.20393 (8) | 0.0427 (4) | |
H3 | 0.0810 | −0.0578 | 0.2098 | 0.051* | |
C4 | 0.01928 (11) | 0.1301 (2) | 0.16163 (7) | 0.0415 (4) | |
H4 | −0.0153 | 0.0739 | 0.1352 | 0.050* | |
C5 | 0.02656 (10) | 0.3038 (2) | 0.16663 (7) | 0.0371 (4) | |
H5 | −0.0022 | 0.3822 | 0.1442 | 0.044* | |
C6 | 0.10763 (9) | 0.5052 (2) | 0.23286 (7) | 0.0360 (4) | |
C7 | 0.17669 (11) | 0.6632 (2) | 0.30904 (9) | 0.0459 (4) | |
H7A | 0.1884 | 0.7385 | 0.2758 | 0.055* | |
H7B | 0.2229 | 0.6515 | 0.3356 | 0.055* | |
C8 | 0.11333 (11) | 0.7352 (2) | 0.34558 (8) | 0.0416 (4) | |
H8A | 0.1277 | 0.8453 | 0.3599 | 0.050* | |
H8B | 0.0663 | 0.7441 | 0.3198 | 0.050* | |
C9 | 0.04471 (11) | 0.6910 (2) | 0.43667 (8) | 0.0442 (4) | |
H9A | 0.0193 | 0.5980 | 0.4556 | 0.053* | |
H9B | 0.0059 | 0.7522 | 0.4125 | 0.053* | |
C10 | 0.07844 (11) | 0.8023 (2) | 0.48676 (8) | 0.0431 (4) | |
H10A | 0.0436 | 0.8085 | 0.5206 | 0.052* | |
H10B | 0.1274 | 0.7578 | 0.5026 | 0.052* | |
C11 | 0.12271 (9) | 1.0825 (2) | 0.49865 (7) | 0.0365 (4) | |
C12 | 0.14761 (10) | 1.0565 (2) | 0.55979 (7) | 0.0421 (4) | |
H12 | 0.1428 | 0.9523 | 0.5776 | 0.051* | |
C13 | 0.17951 (11) | 1.1860 (2) | 0.59388 (8) | 0.0440 (4) | |
H13 | 0.1962 | 1.1700 | 0.6348 | 0.053* | |
C14 | 0.18638 (10) | 1.3394 (2) | 0.56646 (8) | 0.0398 (4) | |
C15 | 0.16288 (10) | 1.3672 (2) | 0.50565 (8) | 0.0407 (4) | |
H15 | 0.1682 | 1.4714 | 0.4880 | 0.049* | |
C16 | 0.13133 (10) | 1.2376 (2) | 0.47168 (8) | 0.0402 (4) | |
H16 | 0.1157 | 1.2539 | 0.4305 | 0.048* | |
N1 | 0.22032 (9) | 1.4756 (2) | 0.60237 (7) | 0.0495 (4) | |
O1 | 0.08467 (8) | 0.63030 (15) | 0.20762 (6) | 0.0487 (3) | |
O2 | 0.15571 (7) | 0.50293 (14) | 0.28321 (5) | 0.0421 (3) | |
O3 | 0.10075 (7) | 0.63020 (15) | 0.39685 (5) | 0.0447 (3) | |
O4 | 0.08979 (7) | 0.96479 (14) | 0.46151 (5) | 0.0439 (3) | |
O5 | 0.21893 (11) | 1.6148 (2) | 0.58011 (8) | 0.0829 (5) | |
O6 | 0.25022 (9) | 1.4463 (2) | 0.65316 (6) | 0.0664 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.03731 (19) | 0.02449 (18) | 0.02585 (17) | 0.000 | 0.00122 (12) | 0.000 |
C1 | 0.0375 (8) | 0.0329 (8) | 0.0304 (7) | −0.0004 (7) | 0.0080 (6) | −0.0013 (6) |
C2 | 0.0376 (9) | 0.0393 (9) | 0.0385 (8) | 0.0072 (7) | 0.0046 (7) | −0.0005 (7) |
C3 | 0.0556 (11) | 0.0310 (8) | 0.0425 (9) | 0.0069 (8) | 0.0117 (8) | −0.0046 (7) |
C4 | 0.0565 (11) | 0.0393 (9) | 0.0290 (8) | −0.0040 (8) | 0.0046 (7) | −0.0078 (7) |
C5 | 0.0486 (10) | 0.0372 (9) | 0.0256 (7) | −0.0007 (7) | 0.0037 (6) | 0.0013 (6) |
C6 | 0.0380 (8) | 0.0359 (9) | 0.0349 (8) | −0.0034 (7) | 0.0087 (6) | −0.0013 (7) |
C7 | 0.0449 (10) | 0.0436 (10) | 0.0493 (10) | −0.0103 (8) | 0.0036 (8) | −0.0125 (8) |
C8 | 0.0476 (10) | 0.0355 (8) | 0.0418 (9) | −0.0041 (7) | 0.0026 (7) | −0.0042 (7) |
C9 | 0.0457 (10) | 0.0409 (10) | 0.0463 (10) | −0.0039 (8) | 0.0062 (8) | −0.0006 (7) |
C10 | 0.0519 (11) | 0.0396 (9) | 0.0380 (9) | 0.0032 (8) | 0.0045 (8) | 0.0004 (7) |
C11 | 0.0359 (8) | 0.0398 (9) | 0.0340 (8) | 0.0040 (7) | 0.0046 (6) | −0.0049 (7) |
C12 | 0.0475 (10) | 0.0435 (10) | 0.0357 (8) | −0.0005 (8) | 0.0058 (7) | 0.0034 (7) |
C13 | 0.0461 (10) | 0.0541 (11) | 0.0318 (8) | −0.0006 (8) | 0.0028 (7) | −0.0003 (7) |
C14 | 0.0321 (8) | 0.0437 (9) | 0.0437 (9) | 0.0019 (7) | 0.0025 (7) | −0.0079 (7) |
C15 | 0.0386 (9) | 0.0378 (9) | 0.0456 (9) | 0.0056 (7) | 0.0014 (7) | 0.0007 (7) |
C16 | 0.0441 (10) | 0.0427 (9) | 0.0335 (8) | 0.0058 (8) | −0.0011 (7) | 0.0000 (7) |
N1 | 0.0433 (8) | 0.0532 (10) | 0.0516 (9) | −0.0024 (7) | −0.0028 (7) | −0.0083 (7) |
O1 | 0.0631 (8) | 0.0341 (6) | 0.0486 (7) | −0.0033 (6) | 0.0007 (6) | 0.0054 (5) |
O2 | 0.0458 (7) | 0.0377 (6) | 0.0425 (6) | −0.0017 (5) | 0.0000 (5) | −0.0078 (5) |
O3 | 0.0554 (7) | 0.0378 (6) | 0.0412 (6) | 0.0059 (5) | 0.0065 (5) | −0.0008 (5) |
O4 | 0.0599 (8) | 0.0353 (6) | 0.0360 (6) | 0.0010 (5) | −0.0041 (5) | −0.0015 (5) |
O5 | 0.1087 (14) | 0.0438 (9) | 0.0924 (12) | −0.0036 (9) | −0.0418 (10) | −0.0052 (8) |
O6 | 0.0710 (10) | 0.0750 (10) | 0.0518 (8) | −0.0184 (8) | −0.0152 (7) | −0.0048 (7) |
Fe1—Fe1i | 0.0000 (6) | C7—O2 | 1.449 (2) |
Fe1—C1 | 2.0327 (16) | C7—C8 | 1.498 (3) |
Fe1—C1i | 2.0327 (16) | C7—H7A | 0.9700 |
Fe1—C2i | 2.0431 (17) | C7—H7B | 0.9700 |
Fe1—C2 | 2.0431 (17) | C8—O3 | 1.421 (2) |
Fe1—C5i | 2.0440 (16) | C8—H8A | 0.9700 |
Fe1—C5 | 2.0440 (16) | C8—H8B | 0.9700 |
Fe1—C4i | 2.0501 (16) | C9—O3 | 1.414 (2) |
Fe1—C4 | 2.0501 (16) | C9—C10 | 1.507 (2) |
Fe1—C3i | 2.0508 (17) | C9—H9A | 0.9700 |
Fe1—C3 | 2.0508 (17) | C9—H9B | 0.9700 |
C1—C2 | 1.427 (2) | C10—O4 | 1.437 (2) |
C1—C5 | 1.429 (2) | C10—H10A | 0.9700 |
C1—C6 | 1.466 (2) | C10—H10B | 0.9700 |
C1—Fe1i | 2.0327 (16) | C11—O4 | 1.3551 (19) |
C2—C3 | 1.413 (2) | C11—C16 | 1.391 (2) |
C2—Fe1i | 2.0431 (17) | C11—C12 | 1.392 (2) |
C2—H2 | 0.9300 | C12—C13 | 1.381 (2) |
C3—C4 | 1.422 (3) | C12—H12 | 0.9300 |
C3—Fe1i | 2.0508 (17) | C13—C14 | 1.380 (3) |
C3—H3 | 0.9300 | C13—H13 | 0.9300 |
C4—C5 | 1.411 (2) | C14—C15 | 1.381 (2) |
C4—Fe1i | 2.0501 (16) | C14—N1 | 1.456 (2) |
C4—H4 | 0.9300 | C15—C16 | 1.378 (3) |
C5—Fe1i | 2.0440 (16) | C15—H15 | 0.9300 |
C5—H5 | 0.9300 | C16—H16 | 0.9300 |
C6—O1 | 1.207 (2) | N1—O6 | 1.220 (2) |
C6—O2 | 1.344 (2) | N1—O5 | 1.222 (2) |
Fe1i—Fe1—C1 | 0 (10) | C2—C3—Fe1 | 69.52 (9) |
Fe1i—Fe1—C1i | 0 (10) | C4—C3—Fe1 | 69.68 (10) |
C1—Fe1—C1i | 116.76 (9) | C2—C3—H3 | 125.9 |
Fe1i—Fe1—C2i | 0 (10) | C4—C3—H3 | 125.9 |
C1—Fe1—C2i | 148.01 (7) | Fe1i—C3—H3 | 126.5 |
C1i—Fe1—C2i | 40.99 (6) | Fe1—C3—H3 | 126.5 |
Fe1i—Fe1—C2 | 0 (10) | C5—C4—C3 | 108.43 (15) |
C1—Fe1—C2 | 40.99 (6) | C5—C4—Fe1i | 69.61 (9) |
C1i—Fe1—C2 | 148.01 (7) | C3—C4—Fe1i | 69.73 (9) |
C2i—Fe1—C2 | 169.79 (9) | C5—C4—Fe1 | 69.61 (9) |
Fe1i—Fe1—C5i | 0 (10) | C3—C4—Fe1 | 69.73 (9) |
C1—Fe1—C5i | 110.29 (6) | C5—C4—H4 | 125.8 |
C1i—Fe1—C5i | 41.04 (6) | C3—C4—H4 | 125.8 |
C2i—Fe1—C5i | 68.90 (7) | Fe1i—C4—H4 | 126.5 |
C2—Fe1—C5i | 115.42 (7) | Fe1—C4—H4 | 126.5 |
Fe1i—Fe1—C5 | 0 (10) | C4—C5—C1 | 107.57 (14) |
C1—Fe1—C5 | 41.04 (6) | C4—C5—Fe1i | 70.08 (9) |
C1i—Fe1—C5 | 110.29 (6) | C1—C5—Fe1i | 69.05 (9) |
C2i—Fe1—C5 | 115.42 (7) | C4—C5—Fe1 | 70.08 (9) |
C2—Fe1—C5 | 68.90 (7) | C1—C5—Fe1 | 69.05 (9) |
C5i—Fe1—C5 | 134.27 (9) | C4—C5—H5 | 126.2 |
Fe1i—Fe1—C4i | 0 (10) | C1—C5—H5 | 126.2 |
C1—Fe1—C4i | 132.90 (7) | Fe1i—C5—H5 | 126.2 |
C1i—Fe1—C4i | 68.27 (7) | Fe1—C5—H5 | 126.2 |
C2i—Fe1—C4i | 68.31 (7) | O1—C6—O2 | 124.05 (15) |
C2—Fe1—C4i | 108.48 (7) | O1—C6—C1 | 124.11 (15) |
C5i—Fe1—C4i | 40.31 (7) | O2—C6—C1 | 111.84 (14) |
C5—Fe1—C4i | 173.06 (7) | O2—C7—C8 | 111.89 (14) |
Fe1i—Fe1—C4 | 0 (10) | O2—C7—H7A | 109.2 |
C1—Fe1—C4 | 68.27 (7) | C8—C7—H7A | 109.2 |
C1i—Fe1—C4 | 132.90 (7) | O2—C7—H7B | 109.2 |
C2i—Fe1—C4 | 108.48 (7) | C8—C7—H7B | 109.2 |
C2—Fe1—C4 | 68.31 (7) | H7A—C7—H7B | 107.9 |
C5i—Fe1—C4 | 173.06 (7) | O3—C8—C7 | 108.79 (15) |
C5—Fe1—C4 | 40.31 (7) | O3—C8—H8A | 109.9 |
C4i—Fe1—C4 | 145.55 (10) | C7—C8—H8A | 109.9 |
Fe1i—Fe1—C3i | 0 (10) | O3—C8—H8B | 109.9 |
C1—Fe1—C3i | 171.24 (7) | C7—C8—H8B | 109.9 |
C1i—Fe1—C3i | 68.28 (7) | H8A—C8—H8B | 108.3 |
C2i—Fe1—C3i | 40.37 (7) | O3—C9—C10 | 113.03 (15) |
C2—Fe1—C3i | 131.06 (7) | O3—C9—H9A | 109.0 |
C5i—Fe1—C3i | 68.29 (7) | C10—C9—H9A | 109.0 |
C5—Fe1—C3i | 145.91 (7) | O3—C9—H9B | 109.0 |
C4i—Fe1—C3i | 40.59 (7) | C10—C9—H9B | 109.0 |
C4—Fe1—C3i | 114.21 (7) | H9A—C9—H9B | 107.8 |
Fe1i—Fe1—C3 | 0 (10) | O4—C10—C9 | 108.91 (14) |
C1—Fe1—C3 | 68.28 (7) | O4—C10—H10A | 109.9 |
C1i—Fe1—C3 | 171.24 (7) | C9—C10—H10A | 109.9 |
C2i—Fe1—C3 | 131.06 (7) | O4—C10—H10B | 109.9 |
C2—Fe1—C3 | 40.37 (7) | C9—C10—H10B | 109.9 |
C5i—Fe1—C3 | 145.91 (7) | H10A—C10—H10B | 108.3 |
C5—Fe1—C3 | 68.29 (7) | O4—C11—C16 | 115.51 (14) |
C4i—Fe1—C3 | 114.21 (7) | O4—C11—C12 | 124.41 (15) |
C4—Fe1—C3 | 40.59 (7) | C16—C11—C12 | 120.08 (15) |
C3i—Fe1—C3 | 107.73 (10) | C13—C12—C11 | 119.71 (17) |
C2—C1—C5 | 108.09 (14) | C13—C12—H12 | 120.1 |
C2—C1—C6 | 128.37 (15) | C11—C12—H12 | 120.1 |
C5—C1—C6 | 123.44 (14) | C14—C13—C12 | 119.19 (16) |
C2—C1—Fe1i | 69.90 (9) | C14—C13—H13 | 120.4 |
C5—C1—Fe1i | 69.91 (9) | C12—C13—H13 | 120.4 |
C6—C1—Fe1i | 122.97 (11) | C13—C14—C15 | 121.96 (16) |
C2—C1—Fe1 | 69.90 (9) | C13—C14—N1 | 119.13 (16) |
C5—C1—Fe1 | 69.91 (9) | C15—C14—N1 | 118.91 (17) |
C6—C1—Fe1 | 122.97 (11) | C16—C15—C14 | 118.71 (17) |
C3—C2—C1 | 107.62 (15) | C16—C15—H15 | 120.6 |
C3—C2—Fe1i | 70.10 (10) | C14—C15—H15 | 120.6 |
C1—C2—Fe1i | 69.11 (9) | C15—C16—C11 | 120.33 (16) |
C3—C2—Fe1 | 70.10 (10) | C15—C16—H16 | 119.8 |
C1—C2—Fe1 | 69.11 (9) | C11—C16—H16 | 119.8 |
C3—C2—H2 | 126.2 | O6—N1—O5 | 122.35 (17) |
C1—C2—H2 | 126.2 | O6—N1—C14 | 118.85 (17) |
Fe1i—C2—H2 | 126.2 | O5—N1—C14 | 118.79 (15) |
Fe1—C2—H2 | 126.2 | C6—O2—C7 | 115.99 (13) |
C2—C3—C4 | 108.30 (15) | C9—O3—C8 | 113.73 (13) |
C2—C3—Fe1i | 69.52 (9) | C11—O4—C10 | 118.29 (13) |
C4—C3—Fe1i | 69.68 (10) | ||
Fe1i—Fe1—C1—C2 | 0.000 (16) | C2—C3—C4—Fe1i | −58.98 (12) |
C1i—Fe1—C1—C2 | 150.22 (10) | Fe1—C3—C4—Fe1i | 0.0 |
C2i—Fe1—C1—C2 | −171.83 (8) | C2—C3—C4—Fe1 | −58.98 (12) |
C5i—Fe1—C1—C2 | 105.79 (10) | Fe1i—C3—C4—Fe1 | 0.0 |
C5—Fe1—C1—C2 | −119.08 (13) | Fe1i—Fe1—C4—C5 | 0.00 (3) |
C4i—Fe1—C1—C2 | 65.81 (12) | C1—Fe1—C4—C5 | −38.25 (10) |
C4—Fe1—C1—C2 | −81.49 (10) | C1i—Fe1—C4—C5 | 68.69 (13) |
C3—Fe1—C1—C2 | −37.64 (10) | C2i—Fe1—C4—C5 | 107.80 (11) |
Fe1i—Fe1—C1—C5 | 0.000 (19) | C2—Fe1—C4—C5 | −82.53 (11) |
C1i—Fe1—C1—C5 | −90.71 (9) | C4i—Fe1—C4—C5 | −173.85 (11) |
C2i—Fe1—C1—C5 | −52.75 (16) | C3i—Fe1—C4—C5 | 150.87 (10) |
C2—Fe1—C1—C5 | 119.08 (13) | C3—Fe1—C4—C5 | −119.79 (15) |
C5i—Fe1—C1—C5 | −135.13 (10) | Fe1i—Fe1—C4—C3 | 0.00 (3) |
C4i—Fe1—C1—C5 | −175.12 (10) | C1—Fe1—C4—C3 | 81.54 (11) |
C4—Fe1—C1—C5 | 37.59 (10) | C1i—Fe1—C4—C3 | −171.52 (10) |
C3—Fe1—C1—C5 | 81.44 (10) | C2i—Fe1—C4—C3 | −132.41 (11) |
Fe1i—Fe1—C1—C6 | 0.000 (19) | C2—Fe1—C4—C3 | 37.26 (10) |
C1i—Fe1—C1—C6 | 26.81 (11) | C4i—Fe1—C4—C3 | −54.06 (9) |
C2i—Fe1—C1—C6 | 64.76 (19) | C3i—Fe1—C4—C3 | −89.34 (15) |
C2—Fe1—C1—C6 | −123.41 (17) | C1—Fe1—C4—Fe1i | 0 (9) |
C5i—Fe1—C1—C6 | −17.61 (15) | C1i—Fe1—C4—Fe1i | 0 (100) |
C5—Fe1—C1—C6 | 117.52 (17) | C2i—Fe1—C4—Fe1i | 0 (100) |
C4i—Fe1—C1—C6 | −57.60 (17) | C2—Fe1—C4—Fe1i | 0 (36) |
C4—Fe1—C1—C6 | 155.11 (15) | C3i—Fe1—C4—Fe1i | 0 (100) |
C3—Fe1—C1—C6 | −161.04 (15) | C3—Fe1—C4—Fe1i | 0 (74) |
C1i—Fe1—C1—Fe1i | 0 (85) | C3—C4—C5—C1 | −0.01 (19) |
C2i—Fe1—C1—Fe1i | 0 (100) | Fe1i—C4—C5—C1 | 59.10 (11) |
C2—Fe1—C1—Fe1i | 0 (75) | Fe1—C4—C5—C1 | 59.10 (11) |
C5i—Fe1—C1—Fe1i | 0 (26) | C3—C4—C5—Fe1i | −59.11 (12) |
C5—Fe1—C1—Fe1i | 0 (100) | Fe1—C4—C5—Fe1i | 0.0 |
C4i—Fe1—C1—Fe1i | 0 (12) | C3—C4—C5—Fe1 | −59.11 (12) |
C4—Fe1—C1—Fe1i | 0 (100) | Fe1i—C4—C5—Fe1 | 0.0 |
C5—C1—C2—C3 | 0.07 (18) | C2—C1—C5—C4 | −0.04 (18) |
C6—C1—C2—C3 | 176.49 (15) | C6—C1—C5—C4 | −176.67 (14) |
Fe1i—C1—C2—C3 | 59.78 (12) | Fe1i—C1—C5—C4 | −59.74 (11) |
Fe1—C1—C2—C3 | 59.78 (12) | Fe1—C1—C5—C4 | −59.74 (11) |
C5—C1—C2—Fe1i | −59.71 (11) | C2—C1—C5—Fe1i | 59.70 (11) |
C6—C1—C2—Fe1i | 116.71 (16) | C6—C1—C5—Fe1i | −116.93 (15) |
Fe1—C1—C2—Fe1i | 0.0 | Fe1—C1—C5—Fe1i | 0.0 |
C5—C1—C2—Fe1 | −59.71 (11) | C2—C1—C5—Fe1 | 59.70 (11) |
C6—C1—C2—Fe1 | 116.71 (16) | C6—C1—C5—Fe1 | −116.93 (15) |
Fe1i—C1—C2—Fe1 | 0.0 | Fe1i—C1—C5—Fe1 | 0.0 |
Fe1i—Fe1—C2—C3 | 0.000 (8) | Fe1i—Fe1—C5—C4 | 0.00 (3) |
C1—Fe1—C2—C3 | −118.86 (14) | C1—Fe1—C5—C4 | 118.85 (14) |
C1i—Fe1—C2—C3 | −175.71 (11) | C1i—Fe1—C5—C4 | −133.31 (10) |
C5i—Fe1—C2—C3 | 148.93 (10) | C2i—Fe1—C5—C4 | −88.98 (12) |
C5—Fe1—C2—C3 | −80.90 (11) | C2—Fe1—C5—C4 | 80.94 (11) |
C4i—Fe1—C2—C3 | 105.93 (11) | C5i—Fe1—C5—C4 | −173.62 (11) |
C4—Fe1—C2—C3 | −37.46 (10) | C3i—Fe1—C5—C4 | −52.38 (17) |
C3i—Fe1—C2—C3 | 66.36 (16) | C3—Fe1—C5—C4 | 37.43 (11) |
Fe1i—Fe1—C2—C1 | 0.000 (7) | Fe1i—Fe1—C5—C1 | 0.00 (3) |
C1i—Fe1—C2—C1 | −56.85 (19) | C1i—Fe1—C5—C1 | 107.84 (12) |
C5i—Fe1—C2—C1 | −92.21 (10) | C2i—Fe1—C5—C1 | 152.17 (9) |
C5—Fe1—C2—C1 | 37.96 (9) | C2—Fe1—C5—C1 | −37.91 (9) |
C4i—Fe1—C2—C1 | −135.21 (9) | C5i—Fe1—C5—C1 | 67.53 (8) |
C4—Fe1—C2—C1 | 81.40 (10) | C4—Fe1—C5—C1 | −118.85 (14) |
C3i—Fe1—C2—C1 | −174.79 (9) | C3i—Fe1—C5—C1 | −171.22 (11) |
C3—Fe1—C2—C1 | 118.86 (14) | C3—Fe1—C5—C1 | −81.42 (11) |
C1—Fe1—C2—Fe1i | 0 (39) | C1—Fe1—C5—Fe1i | 0 (8) |
C1i—Fe1—C2—Fe1i | 0 (15) | C1i—Fe1—C5—Fe1i | 0 (97) |
C2i—Fe1—C2—Fe1i | 0 (100) | C2i—Fe1—C5—Fe1i | 0 (100) |
C5i—Fe1—C2—Fe1i | 0 (49) | C2—Fe1—C5—Fe1i | 0 (44) |
C5—Fe1—C2—Fe1i | 0 (76) | C5i—Fe1—C5—Fe1i | 0 (76) |
C4i—Fe1—C2—Fe1i | 0 (90) | C3i—Fe1—C5—Fe1i | 0 (100) |
C4—Fe1—C2—Fe1i | 0 (100) | C3—Fe1—C5—Fe1i | 0 (88) |
C3i—Fe1—C2—Fe1i | 0 (100) | C2—C1—C6—O1 | 173.83 (17) |
C3—Fe1—C2—Fe1i | 0 (100) | C5—C1—C6—O1 | −10.3 (3) |
C1—C2—C3—C4 | −0.08 (19) | Fe1i—C1—C6—O1 | −96.68 (18) |
Fe1i—C2—C3—C4 | 59.08 (12) | Fe1—C1—C6—O1 | −96.68 (18) |
Fe1—C2—C3—C4 | 59.08 (12) | C2—C1—C6—O2 | −6.4 (2) |
C1—C2—C3—Fe1i | −59.15 (11) | C5—C1—C6—O2 | 169.50 (14) |
Fe1—C2—C3—Fe1i | 0.0 | Fe1i—C1—C6—O2 | 83.08 (16) |
C1—C2—C3—Fe1 | −59.15 (11) | Fe1—C1—C6—O2 | 83.08 (16) |
Fe1i—C2—C3—Fe1 | 0.0 | O2—C7—C8—O3 | 63.34 (18) |
Fe1i—Fe1—C3—C2 | 0.00 (2) | O3—C9—C10—O4 | 79.99 (18) |
C2i—Fe1—C3—C2 | −172.05 (7) | O4—C11—C12—C13 | −179.10 (16) |
C5i—Fe1—C3—C2 | −56.25 (16) | C16—C11—C12—C13 | 1.3 (3) |
C5—Fe1—C3—C2 | 82.53 (11) | C11—C12—C13—C14 | −0.2 (3) |
C4i—Fe1—C3—C2 | −90.43 (11) | C12—C13—C14—C15 | −0.6 (3) |
C4—Fe1—C3—C2 | 119.71 (15) | C12—C13—C14—N1 | −179.74 (16) |
C3i—Fe1—C3—C2 | −133.52 (11) | C13—C14—C15—C16 | 0.3 (3) |
Fe1i—Fe1—C3—C4 | 0.00 (2) | N1—C14—C15—C16 | 179.50 (15) |
C2i—Fe1—C3—C4 | 68.24 (13) | C14—C15—C16—C11 | 0.7 (3) |
C2—Fe1—C3—C4 | −119.71 (15) | O4—C11—C16—C15 | 178.82 (15) |
C5i—Fe1—C3—C4 | −175.96 (12) | C12—C11—C16—C15 | −1.5 (3) |
C5—Fe1—C3—C4 | −37.18 (10) | C13—C14—N1—O6 | 8.7 (3) |
C4i—Fe1—C3—C4 | 149.86 (10) | C15—C14—N1—O6 | −170.48 (17) |
C3i—Fe1—C3—C4 | 106.77 (11) | C13—C14—N1—O5 | −172.46 (18) |
C2i—Fe1—C3—Fe1i | 0 (100) | C15—C14—N1—O5 | 8.3 (3) |
C2—Fe1—C3—Fe1i | 0 (14) | O1—C6—O2—C7 | 3.2 (2) |
C5i—Fe1—C3—Fe1i | 0 (73) | C1—C6—O2—C7 | −176.57 (13) |
C5—Fe1—C3—Fe1i | 0 (71) | C8—C7—O2—C6 | 77.39 (19) |
C4i—Fe1—C3—Fe1i | 0 (100) | C10—C9—O3—C8 | −88.84 (17) |
C4—Fe1—C3—Fe1i | 0 (100) | C7—C8—O3—C9 | 176.76 (14) |
C3i—Fe1—C3—Fe1i | 0 (100) | C16—C11—O4—C10 | −179.32 (15) |
C2—C3—C4—C5 | 0.05 (19) | C12—C11—O4—C10 | 1.0 (2) |
Fe1i—C3—C4—C5 | 59.03 (11) | C9—C10—O4—C11 | −177.39 (14) |
Fe1—C3—C4—C5 | 59.03 (11) |
Symmetry code: (i) −x, y, −z+1/2. |