Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803029532/om6193sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803029532/om6193Isup2.hkl |
CCDC reference: 234791
Data collection: XSCANS (Siemens, 1994); cell refinement: XSCANS; data reduction: SHELXTL (Siemens, 1994); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Fe(C10H8N2)3]2[V4O12]·10H2O | F(000) = 3328 |
Mr = 1624.72 | Dx = 1.597 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 21.619 (3) Å | Cell parameters from 28 reflections |
b = 13.656 (3) Å | θ = 5.2–11.2° |
c = 23.517 (4) Å | µ = 1.03 mm−1 |
β = 103.296 (14)° | T = 293 K |
V = 6757 (2) Å3 | Block, black–red |
Z = 4 | 0.48 × 0.32 × 0.18 mm |
Siemens P4 diffractometer | 4004 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.030 |
Graphite monochromator | θmax = 26.0°, θmin = 1.8° |
ω scans | h = −1→26 |
Absorption correction: ψ scan (SHELXTL; Siemens, 1994) | k = −1→16 |
Tmin = 0.622, Tmax = 0.830 | l = −29→28 |
7943 measured reflections | 3 standard reflections every 197 reflections |
6634 independent reflections | intensity decay: none |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.074 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.211 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
6634 reflections | (Δ/σ)max < 0.001 |
439 parameters | Δρmax = 1.55 e Å−3 |
1 restraint | Δρmin = −1.37 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 | Occ. (<1) | |
Fe | 0.17144 (4) | 0.98323 (6) | 0.27258 (3) | 0.0317 (2) | |
V1 | 0.03685 (5) | 0.45290 (8) | 0.41920 (4) | 0.0424 (3) | |
V2 | 0.05750 (6) | 0.65404 (9) | 0.49935 (5) | 0.0547 (4) | |
O1 | −0.0281 (2) | 0.4029 (4) | 0.4448 (2) | 0.0661 (14) | |
O2 | 0.0232 (3) | 0.4332 (5) | 0.3489 (2) | 0.0857 (13) | |
O3 | 0.1043 (2) | 0.4024 (4) | 0.4501 (2) | 0.0700 (15) | |
O4 | 0.0395 (3) | 0.5821 (4) | 0.4335 (2) | 0.0849 (13) | |
O5 | 0.0189 (3) | 0.7593 (4) | 0.4863 (2) | 0.0849 (13) | |
O6 | 0.1337 (3) | 0.6697 (5) | 0.5217 (2) | 0.0857 (13) | |
N1 | 0.2319 (2) | 0.9328 (3) | 0.22723 (19) | 0.0358 (11) | |
N2 | 0.2503 (2) | 1.0420 (3) | 0.3192 (2) | 0.0365 (11) | |
N3 | 0.0998 (2) | 0.9093 (3) | 0.22477 (19) | 0.0349 (10) | |
N4 | 0.1798 (2) | 0.8625 (3) | 0.32018 (19) | 0.0346 (11) | |
N5 | 0.1181 (2) | 1.0503 (3) | 0.31795 (19) | 0.0351 (10) | |
N6 | 0.1520 (2) | 1.1033 (3) | 0.22506 (19) | 0.0386 (11) | |
C1 | 0.2175 (3) | 0.8798 (5) | 0.1785 (3) | 0.0504 (16) | |
H1 | 0.1764 | 0.8554 | 0.1665 | 0.050* | |
C2 | 0.2608 (4) | 0.8592 (6) | 0.1447 (3) | 0.0605 (19) | |
H2 | 0.2496 | 0.8202 | 0.1115 | 0.061* | |
C3 | 0.3203 (3) | 0.8983 (5) | 0.1619 (3) | 0.0599 (19) | |
H3 | 0.3497 | 0.8892 | 0.1390 | 0.060* | |
C4 | 0.3370 (3) | 0.9511 (5) | 0.2129 (3) | 0.0522 (16) | |
H4 | 0.3779 | 0.9760 | 0.2256 | 0.052* | |
C5 | 0.2917 (3) | 0.9664 (4) | 0.2449 (3) | 0.0384 (13) | |
C6 | 0.3034 (3) | 1.0216 (4) | 0.2995 (3) | 0.0419 (14) | |
C7 | 0.3630 (3) | 1.0494 (5) | 0.3315 (3) | 0.0525 (17) | |
H7 | 0.3989 | 1.0338 | 0.3179 | 0.053* | |
C8 | 0.3695 (3) | 1.0989 (5) | 0.3824 (3) | 0.0601 (19) | |
H8 | 0.4096 | 1.1163 | 0.4042 | 0.060* | |
C9 | 0.3167 (3) | 1.1227 (5) | 0.4010 (3) | 0.0555 (18) | |
H9 | 0.3198 | 1.1589 | 0.4350 | 0.056* | |
C10 | 0.2581 (3) | 1.0926 (5) | 0.3689 (3) | 0.0486 (15) | |
H10 | 0.2222 | 1.1083 | 0.3825 | 0.049* | |
C11 | 0.0627 (3) | 0.9355 (5) | 0.1717 (3) | 0.0467 (15) | |
H11 | 0.0651 | 0.9995 | 0.1589 | 0.047* | |
C12 | 0.0225 (3) | 0.8721 (5) | 0.1368 (3) | 0.0469 (15) | |
H12 | −0.0015 | 0.8926 | 0.1007 | 0.047* | |
C13 | 0.0177 (3) | 0.7776 (6) | 0.1554 (3) | 0.0553 (18) | |
H13 | −0.0089 | 0.7331 | 0.1317 | 0.055* | |
C14 | 0.0524 (3) | 0.7497 (5) | 0.2091 (3) | 0.0497 (16) | |
H14 | 0.0487 | 0.6867 | 0.2229 | 0.050* | |
C15 | 0.0936 (3) | 0.8172 (4) | 0.2428 (2) | 0.0372 (13) | |
C16 | 0.1361 (3) | 0.7917 (4) | 0.2986 (2) | 0.0384 (13) | |
C17 | 0.1326 (3) | 0.7061 (5) | 0.3285 (3) | 0.0521 (16) | |
H17 | 0.1033 | 0.6579 | 0.3126 | 0.052* | |
C18 | 0.1731 (4) | 0.6930 (5) | 0.3820 (3) | 0.0607 (19) | |
H18 | 0.1704 | 0.6365 | 0.4033 | 0.061* | |
C19 | 0.2170 (3) | 0.7617 (5) | 0.4040 (3) | 0.0583 (18) | |
H19 | 0.2450 | 0.7523 | 0.4400 | 0.058* | |
C20 | 0.2199 (3) | 0.8472 (5) | 0.3721 (3) | 0.0498 (16) | |
H20 | 0.2502 | 0.8944 | 0.3872 | 0.050* | |
C21 | 0.1033 (3) | 1.0187 (5) | 0.3678 (3) | 0.0466 (15) | |
H21 | 0.1161 | 0.9562 | 0.3813 | 0.047* | |
C22 | 0.0707 (3) | 1.0745 (5) | 0.3990 (3) | 0.0540 (17) | |
H22 | 0.0613 | 1.0501 | 0.4330 | 0.054* | |
C23 | 0.0517 (3) | 1.1666 (6) | 0.3798 (3) | 0.0591 (19) | |
H23 | 0.0295 | 1.2055 | 0.4008 | 0.059* | |
C24 | 0.0653 (3) | 1.2006 (5) | 0.3306 (3) | 0.0552 (17) | |
H24 | 0.0529 | 1.2633 | 0.3174 | 0.055* | |
C25 | 0.0984 (3) | 1.1408 (4) | 0.2992 (3) | 0.0376 (13) | |
C26 | 0.1159 (3) | 1.1700 (4) | 0.2447 (2) | 0.0377 (13) | |
C27 | 0.0952 (3) | 1.2559 (5) | 0.2144 (3) | 0.0531 (17) | |
H27 | 0.0708 | 1.3012 | 0.2292 | 0.053* | |
C28 | 0.1117 (4) | 1.2725 (5) | 0.1618 (3) | 0.063 (2) | |
H28 | 0.0977 | 1.3286 | 0.1402 | 0.063* | |
C29 | 0.1480 (3) | 1.2071 (5) | 0.1422 (3) | 0.0528 (17) | |
H29 | 0.1601 | 1.2179 | 0.1073 | 0.053* | |
C30 | 0.1674 (3) | 1.1233 (5) | 0.1743 (3) | 0.0488 (16) | |
H30 | 0.1924 | 1.0785 | 0.1599 | 0.049* | |
OW1 | 0.0000 | 0.5410 (5) | 0.2500 | 0.0624 (18) | |
OW2 | 0.1874 (3) | 0.2310 (5) | 0.4682 (3) | 0.099 (2) | |
OW3 | 0.2147 (4) | 0.5325 (6) | 0.4971 (3) | 0.127 (3) | |
OW4 | 0.0536 (4) | 0.9523 (6) | 0.5337 (4) | 0.132 (3) | |
OW5 | 0.1135 (5) | 0.1647 (8) | 0.5429 (4) | 0.172 (4) | |
OW6 | 0.1540 (7) | 0.8919 (13) | 0.4932 (7) | 0.133 (5)* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe | 0.0299 (4) | 0.0341 (4) | 0.0317 (4) | −0.0001 (3) | 0.0082 (3) | 0.0042 (3) |
V1 | 0.0473 (6) | 0.0531 (7) | 0.0274 (5) | 0.0037 (5) | 0.0099 (4) | −0.0040 (4) |
V2 | 0.0772 (9) | 0.0534 (7) | 0.0342 (6) | −0.0136 (6) | 0.0146 (5) | −0.0091 (5) |
O1 | 0.072 (3) | 0.080 (4) | 0.052 (3) | −0.029 (3) | 0.027 (2) | −0.017 (3) |
O2 | 0.093 (3) | 0.119 (3) | 0.046 (2) | −0.029 (3) | 0.0180 (19) | −0.032 (2) |
O3 | 0.055 (3) | 0.090 (4) | 0.062 (3) | 0.020 (3) | 0.008 (2) | 0.008 (3) |
O4 | 0.145 (4) | 0.060 (2) | 0.0478 (19) | 0.004 (2) | 0.018 (2) | −0.0013 (17) |
O5 | 0.145 (4) | 0.060 (2) | 0.0478 (19) | 0.004 (2) | 0.018 (2) | −0.0013 (17) |
O6 | 0.093 (3) | 0.119 (3) | 0.046 (2) | −0.029 (3) | 0.0180 (19) | −0.032 (2) |
N1 | 0.038 (3) | 0.036 (3) | 0.036 (2) | 0.001 (2) | 0.014 (2) | 0.002 (2) |
N2 | 0.037 (2) | 0.036 (3) | 0.036 (2) | 0.000 (2) | 0.007 (2) | 0.002 (2) |
N3 | 0.030 (2) | 0.039 (3) | 0.035 (2) | 0.001 (2) | 0.0049 (19) | −0.002 (2) |
N4 | 0.037 (2) | 0.032 (3) | 0.035 (2) | 0.004 (2) | 0.010 (2) | 0.0096 (19) |
N5 | 0.031 (2) | 0.037 (3) | 0.037 (2) | −0.001 (2) | 0.009 (2) | 0.001 (2) |
N6 | 0.038 (3) | 0.042 (3) | 0.034 (2) | −0.005 (2) | 0.004 (2) | 0.006 (2) |
C1 | 0.055 (4) | 0.051 (4) | 0.051 (4) | −0.006 (3) | 0.022 (3) | 0.001 (3) |
C2 | 0.066 (5) | 0.068 (5) | 0.056 (4) | −0.002 (4) | 0.031 (4) | −0.010 (4) |
C3 | 0.064 (5) | 0.063 (5) | 0.066 (4) | 0.003 (4) | 0.042 (4) | 0.003 (4) |
C4 | 0.044 (4) | 0.053 (4) | 0.065 (4) | 0.001 (3) | 0.022 (3) | 0.011 (3) |
C5 | 0.039 (3) | 0.035 (3) | 0.045 (3) | 0.007 (3) | 0.017 (3) | 0.004 (3) |
C6 | 0.036 (3) | 0.039 (3) | 0.051 (3) | 0.000 (3) | 0.011 (3) | 0.014 (3) |
C7 | 0.034 (3) | 0.060 (4) | 0.062 (4) | −0.006 (3) | 0.007 (3) | −0.001 (3) |
C8 | 0.040 (4) | 0.065 (5) | 0.068 (5) | −0.016 (3) | −0.003 (3) | −0.005 (4) |
C9 | 0.061 (4) | 0.053 (4) | 0.046 (4) | −0.015 (4) | −0.001 (3) | −0.007 (3) |
C10 | 0.050 (4) | 0.048 (4) | 0.048 (4) | −0.007 (3) | 0.012 (3) | −0.001 (3) |
C11 | 0.043 (3) | 0.046 (4) | 0.049 (4) | 0.004 (3) | 0.007 (3) | 0.005 (3) |
C12 | 0.037 (3) | 0.057 (4) | 0.041 (3) | −0.001 (3) | −0.001 (3) | −0.006 (3) |
C13 | 0.043 (4) | 0.071 (5) | 0.049 (4) | −0.010 (3) | 0.004 (3) | −0.020 (4) |
C14 | 0.055 (4) | 0.041 (4) | 0.057 (4) | −0.011 (3) | 0.021 (3) | −0.006 (3) |
C15 | 0.036 (3) | 0.038 (3) | 0.042 (3) | −0.004 (3) | 0.017 (2) | −0.003 (3) |
C16 | 0.043 (3) | 0.035 (3) | 0.041 (3) | 0.003 (3) | 0.018 (3) | 0.002 (3) |
C17 | 0.060 (4) | 0.037 (4) | 0.059 (4) | −0.005 (3) | 0.015 (3) | 0.012 (3) |
C18 | 0.075 (5) | 0.049 (4) | 0.065 (4) | 0.009 (4) | 0.031 (4) | 0.026 (4) |
C19 | 0.058 (4) | 0.059 (4) | 0.053 (4) | 0.004 (4) | 0.002 (3) | 0.020 (3) |
C20 | 0.043 (3) | 0.066 (4) | 0.038 (3) | 0.003 (3) | 0.005 (3) | 0.010 (3) |
C21 | 0.051 (4) | 0.046 (4) | 0.046 (3) | 0.000 (3) | 0.019 (3) | −0.003 (3) |
C22 | 0.049 (4) | 0.066 (5) | 0.053 (4) | −0.007 (4) | 0.025 (3) | −0.009 (3) |
C23 | 0.052 (4) | 0.064 (5) | 0.068 (5) | 0.002 (4) | 0.027 (4) | −0.021 (4) |
C24 | 0.045 (4) | 0.051 (4) | 0.069 (5) | 0.010 (3) | 0.013 (3) | −0.007 (3) |
C25 | 0.031 (3) | 0.033 (3) | 0.045 (3) | −0.001 (2) | 0.000 (2) | −0.006 (3) |
C26 | 0.037 (3) | 0.032 (3) | 0.041 (3) | 0.002 (3) | 0.000 (2) | 0.002 (2) |
C27 | 0.051 (4) | 0.038 (4) | 0.064 (4) | 0.005 (3) | 0.000 (3) | 0.006 (3) |
C28 | 0.073 (5) | 0.047 (4) | 0.053 (4) | −0.006 (4) | −0.017 (4) | 0.023 (3) |
C29 | 0.057 (4) | 0.052 (4) | 0.045 (4) | −0.013 (3) | 0.003 (3) | 0.014 (3) |
C30 | 0.052 (4) | 0.049 (4) | 0.049 (4) | −0.001 (3) | 0.021 (3) | 0.017 (3) |
OW1 | 0.075 (5) | 0.047 (4) | 0.064 (4) | 0.000 | 0.013 (4) | 0.000 |
OW2 | 0.078 (4) | 0.122 (5) | 0.095 (4) | −0.012 (4) | 0.019 (3) | −0.019 (4) |
OW3 | 0.120 (6) | 0.154 (7) | 0.096 (5) | −0.016 (5) | −0.002 (4) | 0.050 (5) |
OW4 | 0.141 (7) | 0.115 (6) | 0.156 (7) | 0.037 (5) | 0.064 (6) | 0.038 (5) |
OW5 | 0.175 (9) | 0.233 (11) | 0.118 (7) | −0.038 (8) | 0.055 (6) | −0.042 (7) |
Fe—N5 | 1.968 (5) | C8—C9 | 1.354 (10) |
Fe—N3 | 1.971 (4) | C8—H8 | 0.9300 |
Fe—N2 | 1.973 (5) | C9—C10 | 1.380 (8) |
Fe—N4 | 1.978 (4) | C9—H9 | 0.9300 |
Fe—N6 | 1.975 (5) | C10—H10 | 0.9300 |
Fe—N1 | 1.990 (5) | C11—C12 | 1.359 (8) |
V1—O3 | 1.626 (5) | C11—H11 | 0.9300 |
V1—O2 | 1.633 (5) | C12—C13 | 1.375 (10) |
V1—O1 | 1.786 (5) | C12—H12 | 0.9300 |
V1—O4 | 1.794 (5) | C13—C14 | 1.365 (9) |
V2—O6 | 1.625 (6) | C13—H13 | 0.9300 |
V2—O5 | 1.656 (6) | C14—C15 | 1.396 (8) |
V2—O1i | 1.765 (5) | C14—H14 | 0.9300 |
V2—O4 | 1.799 (5) | C15—C16 | 1.460 (8) |
O1—V2i | 1.765 (5) | C16—C17 | 1.375 (8) |
N1—C1 | 1.330 (8) | C17—C18 | 1.370 (9) |
N1—C5 | 1.345 (7) | C17—H17 | 0.9300 |
N2—C10 | 1.334 (7) | C18—C19 | 1.350 (10) |
N2—C6 | 1.363 (7) | C18—H18 | 0.9300 |
N3—C15 | 1.344 (7) | C19—C20 | 1.396 (9) |
N3—C11 | 1.366 (7) | C19—H19 | 0.9300 |
N4—C20 | 1.342 (7) | C20—H20 | 0.9300 |
N4—C16 | 1.365 (7) | C21—C22 | 1.362 (9) |
N5—C21 | 1.355 (7) | C21—H21 | 0.9300 |
N5—C25 | 1.347 (7) | C22—C23 | 1.367 (10) |
N6—C30 | 1.339 (7) | C22—H22 | 0.9300 |
N6—C26 | 1.347 (7) | C23—C24 | 1.341 (9) |
C1—C2 | 1.390 (9) | C23—H23 | 0.9300 |
C1—H1 | 0.9300 | C24—C25 | 1.402 (8) |
C2—C3 | 1.366 (10) | C24—H24 | 0.9300 |
C2—H2 | 0.9300 | C25—C26 | 1.473 (8) |
C3—C4 | 1.376 (10) | C26—C27 | 1.392 (8) |
C3—H3 | 0.9300 | C27—C28 | 1.382 (9) |
C4—C5 | 1.382 (8) | C27—H27 | 0.9300 |
C4—H4 | 0.9300 | C28—C29 | 1.339 (10) |
C5—C6 | 1.459 (9) | C28—H28 | 0.9300 |
C6—C7 | 1.388 (8) | C29—C30 | 1.381 (9) |
C7—C8 | 1.353 (9) | C29—H29 | 0.9300 |
C7—H7 | 0.9300 | C30—H30 | 0.9300 |
N5—Fe—N3 | 93.80 (19) | C7—C8—H8 | 120.6 |
N5—Fe—N2 | 92.76 (19) | C9—C8—H8 | 120.6 |
N3—Fe—N2 | 172.33 (19) | C8—C9—C10 | 119.3 (6) |
N5—Fe—N4 | 94.00 (19) | C8—C9—H9 | 120.4 |
N3—Fe—N4 | 81.54 (19) | C10—C9—H9 | 120.4 |
N2—Fe—N4 | 94.03 (18) | N2—C10—C9 | 123.3 (6) |
N5—Fe—N6 | 81.07 (19) | N2—C10—H10 | 118.4 |
N3—Fe—N6 | 93.76 (19) | C9—C10—H10 | 118.4 |
N2—Fe—N6 | 91.19 (19) | N3—C11—C12 | 122.9 (6) |
N4—Fe—N6 | 172.99 (19) | N3—C11—H11 | 118.5 |
N5—Fe—N1 | 172.07 (19) | C12—C11—H11 | 118.5 |
N3—Fe—N1 | 92.51 (19) | C11—C12—C13 | 119.4 (6) |
N2—Fe—N1 | 81.3 (2) | C11—C12—H12 | 120.3 |
N4—Fe—N1 | 91.68 (19) | C13—C12—H12 | 120.3 |
N6—Fe—N1 | 93.73 (19) | C14—C13—C12 | 119.3 (6) |
O3—V1—O2 | 108.5 (3) | C14—C13—H13 | 120.3 |
O3—V1—O1 | 112.4 (3) | C12—C13—H13 | 120.3 |
O2—V1—O1 | 107.7 (3) | C13—C14—C15 | 119.0 (6) |
O3—V1—O4 | 110.2 (3) | C13—C14—H14 | 120.5 |
O2—V1—O4 | 110.1 (3) | C15—C14—H14 | 120.5 |
O1—V1—O4 | 107.8 (3) | N3—C15—C14 | 122.4 (5) |
O6—V2—O5 | 112.1 (3) | N3—C15—C16 | 114.8 (5) |
O6—V2—O1i | 109.2 (3) | C14—C15—C16 | 122.8 (5) |
O5—V2—O1i | 105.5 (3) | N4—C16—C17 | 121.7 (5) |
O6—V2—O4 | 110.7 (3) | N4—C16—C15 | 113.8 (5) |
O5—V2—O4 | 108.4 (3) | C17—C16—C15 | 124.4 (6) |
O1i—V2—O4 | 110.8 (2) | C16—C17—C18 | 118.8 (6) |
V2i—O1—V1 | 149.8 (3) | C16—C17—H17 | 120.6 |
V1—O4—V2 | 133.6 (3) | C18—C17—H17 | 120.6 |
C1—N1—C5 | 118.0 (5) | C19—C18—C17 | 120.3 (6) |
C1—N1—Fe | 126.7 (4) | C19—C18—H18 | 119.8 |
C5—N1—Fe | 114.8 (4) | C17—C18—H18 | 119.8 |
C10—N2—C6 | 117.3 (5) | C18—C19—C20 | 119.4 (6) |
C10—N2—Fe | 128.0 (4) | C18—C19—H19 | 120.3 |
C6—N2—Fe | 114.6 (4) | C20—C19—H19 | 120.3 |
C15—N3—C11 | 117.0 (5) | N4—C20—C19 | 121.3 (6) |
C15—N3—Fe | 114.9 (4) | N4—C20—H20 | 119.4 |
C11—N3—Fe | 127.3 (4) | C19—C20—H20 | 119.4 |
C20—N4—C16 | 118.4 (5) | N5—C21—C22 | 122.8 (6) |
C20—N4—Fe | 126.9 (4) | N5—C21—H21 | 118.6 |
C16—N4—Fe | 114.5 (3) | C22—C21—H21 | 118.6 |
C21—N5—C25 | 117.1 (5) | C21—C22—C23 | 119.4 (7) |
C21—N5—Fe | 127.2 (4) | C21—C22—H22 | 120.3 |
C25—N5—Fe | 115.5 (4) | C23—C22—H22 | 120.3 |
C30—N6—C26 | 116.7 (5) | C24—C23—C22 | 119.6 (7) |
C30—N6—Fe | 127.5 (4) | C24—C23—H23 | 120.2 |
C26—N6—Fe | 115.6 (4) | C22—C23—H23 | 120.2 |
N1—C1—C2 | 123.2 (6) | C23—C24—C25 | 119.6 (7) |
N1—C1—H1 | 118.4 | C23—C24—H24 | 120.2 |
C2—C1—H1 | 118.4 | C25—C24—H24 | 120.2 |
C3—C2—C1 | 117.7 (7) | N5—C25—C24 | 121.5 (6) |
C3—C2—H2 | 121.2 | N5—C25—C26 | 114.0 (5) |
C1—C2—H2 | 121.2 | C24—C25—C26 | 124.4 (5) |
C4—C3—C2 | 120.2 (6) | N6—C26—C27 | 122.5 (6) |
C4—C3—H3 | 119.9 | N6—C26—C25 | 113.6 (5) |
C2—C3—H3 | 119.9 | C27—C26—C25 | 123.9 (6) |
C3—C4—C5 | 118.5 (6) | C28—C27—C26 | 118.6 (7) |
C3—C4—H4 | 120.7 | C28—C27—H27 | 120.7 |
C5—C4—H4 | 120.7 | C26—C27—H27 | 120.7 |
N1—C5—C4 | 122.1 (6) | C29—C28—C27 | 119.3 (6) |
N1—C5—C6 | 114.1 (5) | C29—C28—H28 | 120.4 |
C4—C5—C6 | 123.7 (6) | C27—C28—H28 | 120.4 |
N2—C6—C7 | 120.6 (6) | C28—C29—C30 | 119.6 (6) |
N2—C6—C5 | 114.5 (5) | C28—C29—H29 | 120.2 |
C7—C6—C5 | 124.8 (6) | C30—C29—H29 | 120.2 |
C8—C7—C6 | 120.8 (6) | N6—C30—C29 | 123.3 (7) |
C8—C7—H7 | 119.6 | N6—C30—H30 | 118.4 |
C6—C7—H7 | 119.6 | C29—C30—H30 | 118.4 |
C7—C8—C9 | 118.8 (6) |
Symmetry code: (i) −x, −y+1, −z+1. |