Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807007301/sg2128sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807007301/sg2128Isup2.hkl |
CCDC reference: 643083
Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: APEX2; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: WinGX (Farrugia,1999).
[Fe(C5H5)(C13H14BrN2O2)] | F(000) = 872 |
Mr = 431.11 | Dx = 1.639 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 17.8019 (13) Å | Cell parameters from 4565 reflections |
b = 9.4929 (6) Å | θ = 2.9–27.5° |
c = 10.3623 (7) Å | µ = 3.16 mm−1 |
β = 94.130 (5)° | T = 296 K |
V = 1746.6 (2) Å3 | Prism, orange |
Z = 4 | 0.33 × 0.16 × 0.14 mm |
Bruker APEX2 CCD area-detector diffractometer | 4019 independent reflections |
Radiation source: fine-focus sealed tube | 3218 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.020 |
φ and ω scans | θmax = 27.6°, θmin = 2.4° |
Absorption correction: multi-scan (APEX2; Bruker, 2005) | h = −23→18 |
Tmin = 0.422, Tmax = 0.666 | k = −11→12 |
11114 measured reflections | l = −11→13 |
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)] = 0.029 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.077 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0396P)2 + 0.4403P] where P = (Fo2 + 2Fc2)/3 |
4019 reflections | (Δ/σ)max = 0.015 |
218 parameters | Δρmax = 0.42 e Å−3 |
0 restraints | Δρmin = −0.37 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 | ||
Br1 | 0.610837 (17) | 0.34231 (3) | 1.01781 (3) | 0.07082 (12) | |
C1 | 0.82292 (14) | 1.1069 (2) | 0.9400 (2) | 0.0512 (6) | |
H1 | 0.8193 | 1.0630 | 1.0250 | 0.061* | |
C2 | 0.77545 (13) | 1.0803 (2) | 0.8279 (3) | 0.0517 (6) | |
H2 | 0.7328 | 1.0147 | 0.8215 | 0.062* | |
C3 | 0.79944 (13) | 1.1647 (2) | 0.7269 (2) | 0.0487 (6) | |
H3 | 0.7765 | 1.1684 | 0.6381 | 0.058* | |
C4 | 0.86219 (13) | 1.2439 (2) | 0.7767 (2) | 0.0452 (5) | |
H4 | 0.8907 | 1.3117 | 0.7283 | 0.054* | |
C5 | 0.87664 (14) | 1.2078 (2) | 0.9080 (2) | 0.0461 (5) | |
H5 | 0.9172 | 1.2459 | 0.9668 | 0.055* | |
C6 | 0.93446 (12) | 0.8503 (2) | 0.8562 (2) | 0.0403 (5) | |
H6 | 0.9301 | 0.8057 | 0.9406 | 0.048* | |
C7 | 0.88666 (12) | 0.8246 (2) | 0.74158 (19) | 0.0345 (4) | |
C8 | 0.91251 (12) | 0.9123 (2) | 0.64210 (19) | 0.0390 (5) | |
H8 | 0.8902 | 0.9185 | 0.5530 | 0.047* | |
C9 | 0.97592 (12) | 0.9901 (2) | 0.6946 (2) | 0.0448 (5) | |
H9 | 1.0049 | 1.0588 | 0.6480 | 0.054* | |
C10 | 0.98936 (12) | 0.9519 (2) | 0.8263 (2) | 0.0456 (5) | |
H10 | 1.0293 | 0.9895 | 0.8866 | 0.055* | |
C11 | 0.82192 (11) | 0.7293 (2) | 0.72717 (18) | 0.0334 (4) | |
C12 | 0.76918 (11) | 0.7168 (2) | 0.62063 (18) | 0.0353 (4) | |
H12 | 0.7685 | 0.7665 | 0.5433 | 0.042* | |
C13 | 0.71897 (11) | 0.6162 (2) | 0.65390 (18) | 0.0344 (4) | |
C14 | 0.64993 (12) | 0.5633 (2) | 0.58420 (19) | 0.0395 (5) | |
C15 | 0.57266 (15) | 0.5770 (3) | 0.3895 (2) | 0.0641 (7) | |
H15A | 0.5282 | 0.5975 | 0.4351 | 0.077* | |
H15B | 0.5746 | 0.4762 | 0.3747 | 0.077* | |
C16 | 0.56889 (19) | 0.6523 (3) | 0.2655 (3) | 0.0771 (9) | |
H16A | 0.5543 | 0.7483 | 0.2787 | 0.116* | |
H16B | 0.5325 | 0.6077 | 0.2061 | 0.116* | |
H16C | 0.6174 | 0.6501 | 0.2307 | 0.116* | |
C17 | 0.71320 (13) | 0.4563 (2) | 0.8521 (2) | 0.0458 (5) | |
H17A | 0.7531 | 0.4217 | 0.9127 | 0.055* | |
H17B | 0.6972 | 0.3792 | 0.7951 | 0.055* | |
C18 | 0.64750 (16) | 0.5035 (3) | 0.9261 (2) | 0.0543 (6) | |
H18A | 0.6078 | 0.5407 | 0.8667 | 0.065* | |
H18B | 0.6634 | 0.5771 | 0.9869 | 0.065* | |
Fe1 | 0.883571 (15) | 1.03278 (3) | 0.79413 (2) | 0.03238 (9) | |
N1 | 0.80568 (10) | 0.63899 (18) | 0.82069 (16) | 0.0388 (4) | |
N2 | 0.74261 (10) | 0.57070 (18) | 0.77533 (15) | 0.0378 (4) | |
O1 | 0.60651 (10) | 0.48154 (19) | 0.62690 (15) | 0.0569 (4) | |
O2 | 0.64013 (8) | 0.62240 (17) | 0.46675 (14) | 0.0476 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Br1 | 0.0657 (2) | 0.0777 (2) | 0.06891 (19) | −0.02406 (15) | 0.00387 (14) | 0.02551 (14) |
C1 | 0.0640 (16) | 0.0462 (13) | 0.0460 (12) | 0.0036 (12) | 0.0206 (11) | −0.0049 (10) |
C2 | 0.0338 (11) | 0.0445 (13) | 0.0785 (16) | −0.0065 (10) | 0.0142 (11) | −0.0140 (12) |
C3 | 0.0442 (13) | 0.0505 (14) | 0.0501 (13) | 0.0108 (11) | −0.0053 (10) | −0.0051 (10) |
C4 | 0.0467 (12) | 0.0340 (11) | 0.0555 (13) | 0.0026 (10) | 0.0089 (10) | 0.0037 (9) |
C5 | 0.0510 (14) | 0.0383 (12) | 0.0483 (12) | −0.0009 (10) | −0.0016 (10) | −0.0120 (9) |
C6 | 0.0399 (12) | 0.0383 (11) | 0.0416 (11) | 0.0050 (9) | −0.0055 (9) | −0.0019 (9) |
C7 | 0.0346 (11) | 0.0329 (10) | 0.0359 (10) | 0.0020 (8) | 0.0008 (8) | −0.0050 (8) |
C8 | 0.0370 (11) | 0.0440 (11) | 0.0365 (10) | −0.0010 (9) | 0.0063 (8) | −0.0067 (9) |
C9 | 0.0364 (11) | 0.0473 (13) | 0.0521 (12) | −0.0033 (10) | 0.0123 (10) | −0.0062 (10) |
C10 | 0.0310 (11) | 0.0488 (13) | 0.0559 (13) | 0.0014 (10) | −0.0055 (9) | −0.0094 (10) |
C11 | 0.0362 (11) | 0.0304 (10) | 0.0334 (9) | 0.0025 (8) | 0.0020 (8) | −0.0052 (8) |
C12 | 0.0372 (11) | 0.0367 (10) | 0.0317 (9) | 0.0008 (9) | 0.0019 (8) | −0.0007 (8) |
C13 | 0.0337 (10) | 0.0354 (10) | 0.0343 (10) | −0.0002 (8) | 0.0040 (8) | −0.0060 (8) |
C14 | 0.0366 (11) | 0.0436 (12) | 0.0387 (11) | −0.0029 (9) | 0.0051 (9) | −0.0068 (9) |
C15 | 0.0476 (15) | 0.086 (2) | 0.0557 (14) | −0.0267 (14) | −0.0138 (11) | 0.0105 (14) |
C16 | 0.073 (2) | 0.097 (2) | 0.0571 (16) | −0.0267 (17) | −0.0197 (14) | 0.0105 (15) |
C17 | 0.0497 (13) | 0.0396 (12) | 0.0479 (12) | −0.0017 (10) | 0.0028 (10) | 0.0087 (9) |
C18 | 0.0656 (16) | 0.0437 (13) | 0.0554 (14) | −0.0083 (12) | 0.0173 (12) | 0.0034 (10) |
Fe1 | 0.03054 (15) | 0.03387 (16) | 0.03263 (15) | −0.00274 (12) | 0.00151 (11) | −0.00313 (11) |
N1 | 0.0414 (10) | 0.0383 (9) | 0.0363 (9) | −0.0027 (8) | −0.0013 (7) | −0.0011 (7) |
N2 | 0.0408 (10) | 0.0357 (9) | 0.0368 (9) | −0.0034 (8) | 0.0021 (7) | 0.0003 (7) |
O1 | 0.0520 (10) | 0.0652 (11) | 0.0527 (9) | −0.0241 (9) | −0.0025 (8) | 0.0052 (8) |
O2 | 0.0367 (8) | 0.0640 (10) | 0.0412 (8) | −0.0137 (7) | −0.0032 (6) | 0.0022 (7) |
Br1—C18 | 1.939 (2) | C9—Fe1 | 2.043 (2) |
C1—C2 | 1.409 (4) | C9—H9 | 0.9800 |
C1—C5 | 1.409 (3) | C10—Fe1 | 2.039 (2) |
C1—Fe1 | 2.045 (2) | C10—H10 | 0.9800 |
C1—H1 | 0.9800 | C11—N1 | 1.341 (3) |
C2—C3 | 1.409 (3) | C11—C12 | 1.402 (3) |
C2—Fe1 | 2.032 (2) | C12—C13 | 1.369 (3) |
C2—H2 | 0.9800 | C12—H12 | 0.9300 |
C3—C4 | 1.412 (3) | C13—N2 | 1.368 (3) |
C3—Fe1 | 2.036 (2) | C13—C14 | 1.468 (3) |
C3—H3 | 0.9800 | C14—O1 | 1.202 (3) |
C4—C5 | 1.409 (3) | C14—O2 | 1.340 (3) |
C4—Fe1 | 2.046 (2) | C15—O2 | 1.460 (3) |
C4—H4 | 0.9800 | C15—C16 | 1.468 (4) |
C5—Fe1 | 2.046 (2) | C15—H15A | 0.9700 |
C5—H5 | 0.9800 | C15—H15B | 0.9700 |
C6—C10 | 1.423 (3) | C16—H16A | 0.9600 |
C6—C7 | 1.431 (3) | C16—H16B | 0.9600 |
C6—Fe1 | 2.037 (2) | C16—H16C | 0.9600 |
C6—H6 | 0.9800 | C17—N2 | 1.465 (3) |
C7—C8 | 1.427 (3) | C17—C18 | 1.512 (3) |
C7—C11 | 1.464 (3) | C17—H17A | 0.9700 |
C7—Fe1 | 2.0516 (19) | C17—H17B | 0.9700 |
C8—C9 | 1.424 (3) | C18—H18A | 0.9700 |
C8—Fe1 | 2.043 (2) | C18—H18B | 0.9700 |
C8—H8 | 0.9800 | N1—N2 | 1.351 (2) |
C9—C10 | 1.415 (3) | ||
C2—C1—C5 | 107.7 (2) | O2—C15—H15A | 110.0 |
C2—C1—Fe1 | 69.27 (13) | C16—C15—H15A | 110.0 |
C5—C1—Fe1 | 69.90 (13) | O2—C15—H15B | 110.0 |
C2—C1—H1 | 126.1 | C16—C15—H15B | 110.0 |
C5—C1—H1 | 126.1 | H15A—C15—H15B | 108.3 |
Fe1—C1—H1 | 126.1 | C15—C16—H16A | 109.5 |
C1—C2—C3 | 108.3 (2) | C15—C16—H16B | 109.5 |
C1—C2—Fe1 | 70.29 (13) | H16A—C16—H16B | 109.5 |
C3—C2—Fe1 | 69.92 (13) | C15—C16—H16C | 109.5 |
C1—C2—H2 | 125.8 | H16A—C16—H16C | 109.5 |
C3—C2—H2 | 125.8 | H16B—C16—H16C | 109.5 |
Fe1—C2—H2 | 125.8 | N2—C17—C18 | 112.03 (18) |
C2—C3—C4 | 107.8 (2) | N2—C17—H17A | 109.2 |
C2—C3—Fe1 | 69.55 (13) | C18—C17—H17A | 109.2 |
C4—C3—Fe1 | 70.11 (13) | N2—C17—H17B | 109.2 |
C2—C3—H3 | 126.1 | C18—C17—H17B | 109.2 |
C4—C3—H3 | 126.1 | H17A—C17—H17B | 107.9 |
Fe1—C3—H3 | 126.1 | C17—C18—Br1 | 108.34 (16) |
C5—C4—C3 | 107.9 (2) | C17—C18—H18A | 110.0 |
C5—C4—Fe1 | 69.88 (12) | Br1—C18—H18A | 110.0 |
C3—C4—Fe1 | 69.40 (13) | C17—C18—H18B | 110.0 |
C5—C4—H4 | 126.0 | Br1—C18—H18B | 110.0 |
C3—C4—H4 | 126.0 | H18A—C18—H18B | 108.4 |
Fe1—C4—H4 | 126.0 | C2—Fe1—C6 | 122.65 (10) |
C4—C5—C1 | 108.2 (2) | C2—Fe1—C3 | 40.53 (10) |
C4—C5—Fe1 | 69.84 (12) | C6—Fe1—C3 | 158.48 (9) |
C1—C5—Fe1 | 69.80 (12) | C2—Fe1—C10 | 158.56 (10) |
C4—C5—H5 | 125.9 | C6—Fe1—C10 | 40.86 (9) |
C1—C5—H5 | 125.9 | C3—Fe1—C10 | 159.31 (10) |
Fe1—C5—H5 | 125.9 | C2—Fe1—C8 | 123.50 (9) |
C10—C6—C7 | 108.16 (19) | C6—Fe1—C8 | 68.67 (9) |
C10—C6—Fe1 | 69.63 (12) | C3—Fe1—C8 | 107.51 (9) |
C7—C6—Fe1 | 70.05 (11) | C10—Fe1—C8 | 68.52 (9) |
C10—C6—H6 | 125.9 | C2—Fe1—C9 | 159.68 (10) |
C7—C6—H6 | 125.9 | C6—Fe1—C9 | 68.58 (9) |
Fe1—C6—H6 | 125.9 | C3—Fe1—C9 | 123.24 (10) |
C8—C7—C6 | 107.25 (18) | C10—Fe1—C9 | 40.57 (9) |
C8—C7—C11 | 125.40 (18) | C8—Fe1—C9 | 40.79 (8) |
C6—C7—C11 | 127.34 (18) | C2—Fe1—C4 | 67.99 (9) |
C8—C7—Fe1 | 69.26 (11) | C6—Fe1—C4 | 159.49 (9) |
C6—C7—Fe1 | 68.98 (11) | C3—Fe1—C4 | 40.49 (9) |
C11—C7—Fe1 | 125.89 (14) | C10—Fe1—C4 | 123.18 (9) |
C9—C8—C7 | 108.32 (18) | C8—Fe1—C4 | 122.41 (9) |
C9—C8—Fe1 | 69.62 (12) | C9—Fe1—C4 | 107.53 (9) |
C7—C8—Fe1 | 69.95 (11) | C2—Fe1—C5 | 67.87 (9) |
C9—C8—H8 | 125.8 | C6—Fe1—C5 | 123.52 (9) |
C7—C8—H8 | 125.8 | C3—Fe1—C5 | 67.94 (9) |
Fe1—C8—H8 | 125.8 | C10—Fe1—C5 | 107.76 (9) |
C10—C9—C8 | 108.07 (19) | C8—Fe1—C5 | 158.16 (9) |
C10—C9—Fe1 | 69.56 (12) | C9—Fe1—C5 | 122.42 (9) |
C8—C9—Fe1 | 69.59 (12) | C4—Fe1—C5 | 40.28 (9) |
C10—C9—H9 | 126.0 | C2—Fe1—C1 | 40.44 (10) |
C8—C9—H9 | 126.0 | C6—Fe1—C1 | 107.81 (9) |
Fe1—C9—H9 | 126.0 | C3—Fe1—C1 | 68.07 (10) |
C9—C10—C6 | 108.21 (19) | C10—Fe1—C1 | 122.65 (10) |
C9—C10—Fe1 | 69.87 (12) | C8—Fe1—C1 | 159.86 (9) |
C6—C10—Fe1 | 69.51 (12) | C9—Fe1—C1 | 158.16 (10) |
C9—C10—H10 | 125.9 | C4—Fe1—C1 | 67.87 (9) |
C6—C10—H10 | 125.9 | C5—Fe1—C1 | 40.30 (9) |
Fe1—C10—H10 | 125.9 | C2—Fe1—C7 | 107.66 (9) |
N1—C11—C12 | 110.36 (17) | C6—Fe1—C7 | 40.97 (8) |
N1—C11—C7 | 122.03 (17) | C3—Fe1—C7 | 122.34 (9) |
C12—C11—C7 | 127.61 (18) | C10—Fe1—C7 | 68.80 (8) |
C13—C12—C11 | 105.86 (17) | C8—Fe1—C7 | 40.79 (8) |
C13—C12—H12 | 127.1 | C9—Fe1—C7 | 68.72 (9) |
C11—C12—H12 | 127.1 | C4—Fe1—C7 | 158.22 (9) |
N2—C13—C12 | 106.78 (17) | C5—Fe1—C7 | 159.85 (9) |
N2—C13—C14 | 122.38 (18) | C1—Fe1—C7 | 123.61 (9) |
C12—C13—C14 | 130.79 (18) | C11—N1—N2 | 105.80 (15) |
O1—C14—O2 | 124.01 (19) | N1—N2—C13 | 111.19 (16) |
O1—C14—C13 | 125.27 (19) | N1—N2—C17 | 119.16 (16) |
O2—C14—C13 | 110.68 (18) | C13—N2—C17 | 129.44 (18) |
O2—C15—C16 | 108.7 (2) | C14—O2—C15 | 115.00 (17) |
C5—C1—C2—C3 | −0.3 (3) | C7—C8—Fe1—C6 | 37.99 (12) |
Fe1—C1—C2—C3 | −59.82 (16) | C9—C8—Fe1—C3 | 120.96 (14) |
C5—C1—C2—Fe1 | 59.54 (16) | C7—C8—Fe1—C3 | −119.54 (13) |
C1—C2—C3—C4 | 0.1 (3) | C9—C8—Fe1—C10 | −37.48 (14) |
Fe1—C2—C3—C4 | −59.93 (16) | C7—C8—Fe1—C10 | 82.03 (13) |
C1—C2—C3—Fe1 | 60.05 (16) | C7—C8—Fe1—C9 | 119.51 (18) |
C2—C3—C4—C5 | 0.1 (3) | C9—C8—Fe1—C4 | 79.06 (16) |
Fe1—C3—C4—C5 | −59.50 (16) | C7—C8—Fe1—C4 | −161.43 (12) |
C2—C3—C4—Fe1 | 59.58 (16) | C9—C8—Fe1—C5 | 46.7 (3) |
C3—C4—C5—C1 | −0.2 (3) | C7—C8—Fe1—C5 | 166.2 (2) |
Fe1—C4—C5—C1 | −59.45 (16) | C9—C8—Fe1—C1 | −165.1 (3) |
C3—C4—C5—Fe1 | 59.20 (16) | C7—C8—Fe1—C1 | −45.6 (3) |
C2—C1—C5—C4 | 0.3 (3) | C9—C8—Fe1—C7 | −119.51 (18) |
Fe1—C1—C5—C4 | 59.47 (16) | C10—C9—Fe1—C2 | −165.3 (2) |
C2—C1—C5—Fe1 | −59.15 (16) | C8—C9—Fe1—C2 | −45.8 (3) |
C10—C6—C7—C8 | −0.5 (2) | C10—C9—Fe1—C6 | −37.71 (13) |
Fe1—C6—C7—C8 | 58.90 (14) | C8—C9—Fe1—C6 | 81.75 (14) |
C10—C6—C7—C11 | −179.21 (19) | C10—C9—Fe1—C3 | 162.61 (13) |
Fe1—C6—C7—C11 | −119.8 (2) | C8—C9—Fe1—C3 | −77.93 (16) |
C10—C6—C7—Fe1 | −59.42 (15) | C8—C9—Fe1—C10 | 119.46 (19) |
C6—C7—C8—C9 | 0.5 (2) | C10—C9—Fe1—C8 | −119.46 (19) |
C11—C7—C8—C9 | 179.25 (18) | C10—C9—Fe1—C4 | 120.91 (14) |
Fe1—C7—C8—C9 | 59.25 (15) | C8—C9—Fe1—C4 | −119.63 (14) |
C6—C7—C8—Fe1 | −58.72 (14) | C10—C9—Fe1—C5 | 79.26 (16) |
C11—C7—C8—Fe1 | 120.00 (19) | C8—C9—Fe1—C5 | −161.28 (13) |
C7—C8—C9—C10 | −0.3 (2) | C10—C9—Fe1—C1 | 46.8 (3) |
Fe1—C8—C9—C10 | 59.11 (15) | C8—C9—Fe1—C1 | 166.3 (2) |
C7—C8—C9—Fe1 | −59.45 (14) | C10—C9—Fe1—C7 | −81.86 (14) |
C8—C9—C10—C6 | 0.0 (2) | C8—C9—Fe1—C7 | 37.60 (12) |
Fe1—C9—C10—C6 | 59.14 (15) | C5—C4—Fe1—C2 | 81.28 (15) |
C8—C9—C10—Fe1 | −59.13 (15) | C3—C4—Fe1—C2 | −37.89 (14) |
C7—C6—C10—C9 | 0.3 (2) | C5—C4—Fe1—C6 | −44.2 (3) |
Fe1—C6—C10—C9 | −59.37 (15) | C3—C4—Fe1—C6 | −163.4 (2) |
C7—C6—C10—Fe1 | 59.68 (14) | C5—C4—Fe1—C3 | 119.2 (2) |
C8—C7—C11—N1 | 172.74 (19) | C5—C4—Fe1—C10 | −77.99 (16) |
C6—C7—C11—N1 | −8.8 (3) | C3—C4—Fe1—C10 | 162.84 (14) |
Fe1—C7—C11—N1 | −98.5 (2) | C5—C4—Fe1—C8 | −162.07 (13) |
C8—C7—C11—C12 | −7.4 (3) | C3—C4—Fe1—C8 | 78.76 (16) |
C6—C7—C11—C12 | 171.1 (2) | C5—C4—Fe1—C9 | −119.80 (14) |
Fe1—C7—C11—C12 | 81.4 (2) | C3—C4—Fe1—C9 | 121.03 (14) |
N1—C11—C12—C13 | 1.0 (2) | C3—C4—Fe1—C5 | −119.2 (2) |
C7—C11—C12—C13 | −178.89 (19) | C5—C4—Fe1—C1 | 37.48 (14) |
C11—C12—C13—N2 | −0.8 (2) | C3—C4—Fe1—C1 | −81.69 (15) |
C11—C12—C13—C14 | 176.7 (2) | C5—C4—Fe1—C7 | 163.8 (2) |
N2—C13—C14—O1 | 3.2 (3) | C3—C4—Fe1—C7 | 44.7 (3) |
C12—C13—C14—O1 | −174.0 (2) | C4—C5—Fe1—C2 | −81.62 (15) |
N2—C13—C14—O2 | −178.89 (18) | C1—C5—Fe1—C2 | 37.75 (15) |
C12—C13—C14—O2 | 3.9 (3) | C4—C5—Fe1—C6 | 162.96 (13) |
N2—C17—C18—Br1 | 177.66 (15) | C1—C5—Fe1—C6 | −77.66 (17) |
C1—C2—Fe1—C6 | 78.95 (16) | C4—C5—Fe1—C3 | −37.72 (14) |
C3—C2—Fe1—C6 | −161.95 (13) | C1—C5—Fe1—C3 | 81.66 (16) |
C1—C2—Fe1—C3 | −119.1 (2) | C4—C5—Fe1—C10 | 120.74 (14) |
C1—C2—Fe1—C10 | 44.6 (3) | C1—C5—Fe1—C10 | −119.89 (15) |
C3—C2—Fe1—C10 | 163.7 (2) | C4—C5—Fe1—C8 | 44.3 (3) |
C1—C2—Fe1—C8 | 163.56 (13) | C1—C5—Fe1—C8 | 163.7 (2) |
C3—C2—Fe1—C8 | −77.35 (16) | C4—C5—Fe1—C9 | 78.60 (16) |
C1—C2—Fe1—C9 | −162.3 (2) | C1—C5—Fe1—C9 | −162.03 (15) |
C3—C2—Fe1—C9 | −43.2 (3) | C1—C5—Fe1—C4 | 119.4 (2) |
C1—C2—Fe1—C4 | −81.24 (15) | C4—C5—Fe1—C1 | −119.4 (2) |
C3—C2—Fe1—C4 | 37.85 (13) | C4—C5—Fe1—C7 | −162.5 (2) |
C1—C2—Fe1—C5 | −37.62 (14) | C1—C5—Fe1—C7 | −43.2 (3) |
C3—C2—Fe1—C5 | 81.47 (14) | C5—C1—Fe1—C2 | −119.0 (2) |
C3—C2—Fe1—C1 | 119.1 (2) | C2—C1—Fe1—C6 | −119.77 (14) |
C1—C2—Fe1—C7 | 121.47 (14) | C5—C1—Fe1—C6 | 121.19 (14) |
C3—C2—Fe1—C7 | −119.44 (13) | C2—C1—Fe1—C3 | 37.75 (14) |
C10—C6—Fe1—C2 | −161.63 (14) | C5—C1—Fe1—C3 | −81.29 (15) |
C7—C6—Fe1—C2 | 79.14 (15) | C2—C1—Fe1—C10 | −162.24 (14) |
C10—C6—Fe1—C3 | 165.1 (2) | C5—C1—Fe1—C10 | 78.72 (16) |
C7—C6—Fe1—C3 | 45.8 (3) | C2—C1—Fe1—C8 | −43.3 (3) |
C7—C6—Fe1—C10 | −119.24 (18) | C5—C1—Fe1—C8 | −162.3 (2) |
C10—C6—Fe1—C8 | 81.41 (14) | C2—C1—Fe1—C9 | 163.5 (2) |
C7—C6—Fe1—C8 | −37.83 (12) | C5—C1—Fe1—C9 | 44.4 (3) |
C10—C6—Fe1—C9 | 37.45 (13) | C2—C1—Fe1—C4 | 81.58 (15) |
C7—C6—Fe1—C9 | −81.78 (13) | C5—C1—Fe1—C4 | −37.46 (14) |
C10—C6—Fe1—C4 | −45.3 (3) | C2—C1—Fe1—C5 | 119.0 (2) |
C7—C6—Fe1—C4 | −164.6 (2) | C2—C1—Fe1—C7 | −77.39 (16) |
C10—C6—Fe1—C5 | −78.08 (16) | C5—C1—Fe1—C7 | 163.57 (13) |
C7—C6—Fe1—C5 | 162.69 (13) | C8—C7—Fe1—C2 | 121.18 (13) |
C10—C6—Fe1—C1 | −119.66 (14) | C6—C7—Fe1—C2 | −119.80 (14) |
C7—C6—Fe1—C1 | 121.11 (13) | C11—C7—Fe1—C2 | 1.80 (19) |
C10—C6—Fe1—C7 | 119.24 (18) | C8—C7—Fe1—C6 | −119.02 (18) |
C4—C3—Fe1—C2 | 118.81 (19) | C11—C7—Fe1—C6 | 121.6 (2) |
C2—C3—Fe1—C6 | 45.3 (3) | C8—C7—Fe1—C3 | 79.12 (15) |
C4—C3—Fe1—C6 | 164.1 (2) | C6—C7—Fe1—C3 | −161.85 (13) |
C2—C3—Fe1—C10 | −163.1 (2) | C11—C7—Fe1—C3 | −40.3 (2) |
C4—C3—Fe1—C10 | −44.3 (3) | C8—C7—Fe1—C10 | −81.27 (13) |
C2—C3—Fe1—C8 | 121.44 (14) | C6—C7—Fe1—C10 | 37.75 (13) |
C4—C3—Fe1—C8 | −119.75 (14) | C11—C7—Fe1—C10 | 159.35 (19) |
C2—C3—Fe1—C9 | 163.50 (13) | C6—C7—Fe1—C8 | 119.02 (18) |
C4—C3—Fe1—C9 | −77.69 (16) | C11—C7—Fe1—C8 | −119.4 (2) |
C2—C3—Fe1—C4 | −118.81 (19) | C8—C7—Fe1—C9 | −37.60 (12) |
C2—C3—Fe1—C5 | −81.28 (15) | C6—C7—Fe1—C9 | 81.42 (14) |
C4—C3—Fe1—C5 | 37.53 (13) | C11—C7—Fe1—C9 | −156.98 (19) |
C2—C3—Fe1—C1 | −37.66 (14) | C8—C7—Fe1—C4 | 46.4 (3) |
C4—C3—Fe1—C1 | 81.15 (15) | C6—C7—Fe1—C4 | 165.5 (2) |
C2—C3—Fe1—C7 | 79.16 (15) | C11—C7—Fe1—C4 | −72.9 (3) |
C4—C3—Fe1—C7 | −162.02 (13) | C8—C7—Fe1—C5 | −165.1 (2) |
C9—C10—Fe1—C2 | 166.0 (2) | C6—C7—Fe1—C5 | −46.1 (3) |
C6—C10—Fe1—C2 | 46.6 (3) | C11—C7—Fe1—C5 | 75.5 (3) |
C9—C10—Fe1—C6 | 119.48 (18) | C8—C7—Fe1—C1 | 162.81 (13) |
C9—C10—Fe1—C3 | −45.0 (3) | C6—C7—Fe1—C1 | −78.17 (16) |
C6—C10—Fe1—C3 | −164.5 (2) | C11—C7—Fe1—C1 | 43.4 (2) |
C9—C10—Fe1—C8 | 37.68 (13) | C12—C11—N1—N2 | −0.8 (2) |
C6—C10—Fe1—C8 | −81.80 (13) | C7—C11—N1—N2 | 179.08 (17) |
C6—C10—Fe1—C9 | −119.48 (18) | C11—N1—N2—C13 | 0.3 (2) |
C9—C10—Fe1—C4 | −77.84 (15) | C11—N1—N2—C17 | 175.55 (17) |
C6—C10—Fe1—C4 | 162.68 (12) | C12—C13—N2—N1 | 0.3 (2) |
C9—C10—Fe1—C5 | −119.45 (14) | C14—C13—N2—N1 | −177.47 (18) |
C6—C10—Fe1—C5 | 121.07 (13) | C12—C13—N2—C17 | −174.3 (2) |
C9—C10—Fe1—C1 | −161.21 (13) | C14—C13—N2—C17 | 7.9 (3) |
C6—C10—Fe1—C1 | 79.31 (15) | C18—C17—N2—N1 | 100.9 (2) |
C9—C10—Fe1—C7 | 81.62 (14) | C18—C17—N2—C13 | −84.9 (3) |
C6—C10—Fe1—C7 | −37.86 (12) | O1—C14—O2—C15 | −1.9 (3) |
C9—C8—Fe1—C2 | 162.63 (14) | C13—C14—O2—C15 | −179.8 (2) |
C7—C8—Fe1—C2 | −77.86 (15) | C16—C15—O2—C14 | 178.9 (2) |
C9—C8—Fe1—C6 | −81.52 (14) |