Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270101000038/sk1428sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270101000038/sk1428Isup2.hkl |
CCDC reference: 163888
Data collection: Nonius Diffractometer Control Software (Nonius, 1993); cell refinement: Nonius Diffractometer Control Software; data reduction: X-RED (Stoe & Cie, 1991); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
[FeCl(C34H22N2O2S2)] | Dx = 1.544 Mg m−3 |
Mr = 645.96 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, P212121 | Cell parameters from 25 reflections |
a = 8.558 (3) Å | θ = 3.0–13.9° |
b = 12.989 (3) Å | µ = 0.83 mm−1 |
c = 24.991 (5) Å | T = 293 K |
V = 2778.0 (13) Å3 | Plate, dark red |
Z = 4 | 0.55 × 0.40 × 0.08 mm |
F(000) = 1324 |
Nonius CAD-4 diffractometer | 4728 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.018 |
Graphite monochromator | θmax = 26.0°, θmin = 1.6° |
ω/2θ scans | h = −10→7 |
Absorption correction: empirical (using intensity measurements) via ψ scans (north et al., 1968) | k = −16→1 |
Tmin = 0.593, Tmax = 0.774 | l = −30→1 |
5939 measured reflections | 3 standard reflections every 120 min |
5069 independent reflections | intensity decay: 0.02% |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.024 | H-atom parameters constrained |
wR(F2) = 0.067 | Calculated w = 1/[σ2(Fo2) + (0.0392P)2 + 0.4861P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max = 0.001 |
5069 reflections | Δρmax = 0.27 e Å−3 |
379 parameters | Δρmin = −0.24 e Å−3 |
0 restraints | Absolute structure: Flack (1983) |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.012 (11) |
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. The structure was solved by direct-phase determination. The parameters of the complete structure have been refined by full-matrix least-squares methods including anisotropic displacement parameters for non-H atoms. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.6630 (2) | 0.73301 (14) | 0.31384 (7) | 0.0324 (4) | |
C2 | 0.6148 (3) | 0.69691 (17) | 0.36385 (8) | 0.0392 (5) | |
H2 | 0.5525 | 0.7379 | 0.3857 | 0.047* | |
C3 | 0.6599 (3) | 0.60074 (17) | 0.38066 (8) | 0.0428 (5) | |
H3 | 0.6281 | 0.5766 | 0.4140 | 0.051* | |
C4 | 0.7522 (3) | 0.53981 (16) | 0.34829 (9) | 0.0423 (5) | |
H4 | 0.7849 | 0.4757 | 0.3605 | 0.051* | |
C5 | 0.7965 (3) | 0.57268 (15) | 0.29822 (8) | 0.0364 (4) | |
H5 | 0.8574 | 0.5305 | 0.2766 | 0.044* | |
C6 | 0.7498 (2) | 0.66971 (14) | 0.27996 (8) | 0.0307 (4) | |
C7 | 0.8002 (2) | 0.64240 (15) | 0.18932 (7) | 0.0341 (4) | |
H7 | 0.7818 | 0.5735 | 0.1973 | 0.041* | |
C8 | 0.8363 (3) | 0.66746 (15) | 0.13501 (8) | 0.0358 (4) | |
C9 | 0.7880 (3) | 0.59794 (16) | 0.09261 (8) | 0.0398 (5) | |
C10 | 0.7155 (3) | 0.50200 (19) | 0.10189 (9) | 0.0537 (6) | |
H10 | 0.7068 | 0.4777 | 0.1368 | 0.064* | |
C11 | 0.6578 (4) | 0.4439 (2) | 0.06069 (11) | 0.0647 (8) | |
H11 | 0.6113 | 0.3807 | 0.0680 | 0.078* | |
C12 | 0.6680 (4) | 0.4781 (2) | 0.00775 (11) | 0.0627 (7) | |
H12 | 0.6250 | 0.4394 | −0.0199 | 0.075* | |
C13 | 0.7411 (3) | 0.5680 (2) | −0.00263 (10) | 0.0552 (7) | |
H13 | 0.7510 | 0.5898 | −0.0379 | 0.066* | |
C14 | 0.8028 (3) | 0.62985 (18) | 0.03884 (8) | 0.0454 (5) | |
C15 | 0.8752 (4) | 0.7256 (2) | 0.02764 (9) | 0.0589 (7) | |
H15 | 0.8870 | 0.7460 | −0.0078 | 0.071* | |
C16 | 0.9277 (3) | 0.78813 (19) | 0.06710 (10) | 0.0541 (7) | |
H16 | 0.9796 | 0.8487 | 0.0583 | 0.065* | |
C17 | 0.9047 (3) | 0.76260 (16) | 0.12177 (9) | 0.0389 (5) | |
C18 | 0.3952 (2) | 0.77534 (15) | 0.21298 (8) | 0.0378 (4) | |
C19 | 0.2837 (3) | 0.69704 (18) | 0.21318 (11) | 0.0506 (6) | |
H19 | 0.2212 | 0.6876 | 0.2432 | 0.061* | |
C20 | 0.2649 (3) | 0.6338 (2) | 0.16980 (12) | 0.0590 (7) | |
H20 | 0.1900 | 0.5820 | 0.1705 | 0.071* | |
C21 | 0.3568 (3) | 0.64697 (18) | 0.12537 (11) | 0.0531 (6) | |
H21 | 0.3437 | 0.6041 | 0.0959 | 0.064* | |
C22 | 0.4688 (3) | 0.72385 (17) | 0.12419 (9) | 0.0407 (5) | |
H22 | 0.5313 | 0.7317 | 0.0940 | 0.049* | |
C23 | 0.4891 (2) | 0.78954 (15) | 0.16774 (8) | 0.0337 (4) | |
C24 | 0.6118 (2) | 0.92253 (14) | 0.12338 (8) | 0.0333 (4) | |
H24 | 0.5380 | 0.9065 | 0.0974 | 0.040* | |
C25 | 0.7144 (2) | 1.00621 (14) | 0.11135 (8) | 0.0346 (4) | |
C26 | 0.7104 (3) | 1.05080 (16) | 0.05849 (8) | 0.0381 (5) | |
C27 | 0.6413 (3) | 1.00198 (19) | 0.01401 (9) | 0.0472 (5) | |
H27 | 0.5984 | 0.9367 | 0.0181 | 0.057* | |
C28 | 0.6360 (3) | 1.0485 (2) | −0.03515 (10) | 0.0562 (7) | |
H28 | 0.5870 | 1.0154 | −0.0635 | 0.067* | |
C29 | 0.7029 (3) | 1.1445 (2) | −0.04302 (10) | 0.0616 (7) | |
H29 | 0.6985 | 1.1757 | −0.0765 | 0.074* | |
C30 | 0.7750 (4) | 1.1929 (2) | −0.00148 (11) | 0.0579 (7) | |
H30 | 0.8213 | 1.2568 | −0.0071 | 0.070* | |
C31 | 0.7808 (3) | 1.14813 (17) | 0.04984 (9) | 0.0434 (5) | |
C32 | 0.8559 (3) | 1.19764 (17) | 0.09423 (10) | 0.0493 (6) | |
H32 | 0.8991 | 1.2627 | 0.0894 | 0.059* | |
C33 | 0.8659 (3) | 1.15326 (15) | 0.14241 (9) | 0.0421 (5) | |
H33 | 0.9175 | 1.1876 | 0.1699 | 0.051* | |
C34 | 0.7992 (3) | 1.05444 (14) | 0.15279 (8) | 0.0353 (4) | |
N1 | 0.60919 (19) | 0.86619 (12) | 0.16632 (6) | 0.0320 (3) | |
N2 | 0.79098 (19) | 0.70777 (11) | 0.22836 (6) | 0.0309 (3) | |
O1 | 0.81454 (19) | 1.01521 (10) | 0.20029 (6) | 0.0390 (3) | |
O2 | 0.94517 (18) | 0.83141 (11) | 0.15752 (6) | 0.0412 (3) | |
S1 | 0.62204 (6) | 0.86184 (4) | 0.294950 (19) | 0.03709 (12) | |
S2 | 0.39412 (7) | 0.85892 (5) | 0.26873 (2) | 0.04634 (14) | |
Cl1 | 0.98794 (6) | 0.88678 (4) | 0.28787 (2) | 0.04487 (13) | |
Fe1 | 0.81711 (3) | 0.870103 (19) | 0.216916 (11) | 0.03199 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0348 (10) | 0.0295 (9) | 0.0331 (9) | −0.0004 (8) | −0.0030 (8) | −0.0003 (7) |
C2 | 0.0399 (12) | 0.0448 (12) | 0.0329 (10) | −0.0029 (10) | −0.0006 (9) | −0.0025 (8) |
C3 | 0.0516 (14) | 0.0447 (11) | 0.0321 (9) | −0.0118 (10) | −0.0004 (9) | 0.0074 (8) |
C4 | 0.0515 (13) | 0.0325 (10) | 0.0428 (11) | −0.0041 (9) | −0.0077 (10) | 0.0087 (9) |
C5 | 0.0418 (12) | 0.0293 (9) | 0.0380 (10) | −0.0007 (9) | −0.0012 (9) | 0.0007 (8) |
C6 | 0.0321 (10) | 0.0282 (8) | 0.0318 (9) | −0.0041 (7) | −0.0012 (8) | 0.0018 (7) |
C7 | 0.0401 (11) | 0.0256 (8) | 0.0366 (9) | 0.0009 (8) | 0.0019 (9) | 0.0020 (7) |
C8 | 0.0401 (12) | 0.0308 (9) | 0.0364 (10) | 0.0052 (9) | 0.0059 (9) | 0.0024 (7) |
C9 | 0.0431 (13) | 0.0361 (10) | 0.0401 (10) | 0.0079 (9) | 0.0089 (9) | −0.0010 (8) |
C10 | 0.0762 (19) | 0.0429 (12) | 0.0420 (11) | −0.0085 (13) | 0.0079 (12) | −0.0046 (10) |
C11 | 0.081 (2) | 0.0533 (15) | 0.0594 (15) | −0.0139 (14) | 0.0091 (14) | −0.0147 (12) |
C12 | 0.0697 (19) | 0.0690 (18) | 0.0496 (13) | 0.0069 (16) | −0.0048 (13) | −0.0205 (12) |
C13 | 0.0620 (17) | 0.0678 (17) | 0.0360 (11) | 0.0157 (14) | 0.0043 (11) | −0.0052 (11) |
C14 | 0.0525 (14) | 0.0450 (11) | 0.0386 (10) | 0.0136 (12) | 0.0100 (10) | −0.0014 (9) |
C15 | 0.082 (2) | 0.0556 (14) | 0.0391 (12) | 0.0107 (14) | 0.0217 (12) | 0.0082 (11) |
C16 | 0.0676 (18) | 0.0423 (12) | 0.0523 (13) | −0.0013 (12) | 0.0263 (12) | 0.0089 (11) |
C17 | 0.0369 (12) | 0.0344 (10) | 0.0453 (11) | 0.0037 (9) | 0.0105 (9) | 0.0024 (9) |
C18 | 0.0341 (10) | 0.0365 (10) | 0.0429 (10) | 0.0025 (8) | 0.0001 (9) | 0.0086 (9) |
C19 | 0.0400 (12) | 0.0501 (12) | 0.0619 (13) | −0.0074 (10) | 0.0046 (11) | 0.0169 (11) |
C20 | 0.0470 (14) | 0.0431 (12) | 0.0869 (18) | −0.0164 (12) | −0.0040 (13) | 0.0145 (14) |
C21 | 0.0538 (15) | 0.0389 (12) | 0.0666 (15) | −0.0104 (11) | −0.0118 (12) | −0.0030 (11) |
C22 | 0.0422 (12) | 0.0356 (10) | 0.0444 (11) | −0.0018 (10) | −0.0034 (10) | 0.0017 (9) |
C23 | 0.0325 (11) | 0.0291 (9) | 0.0395 (10) | −0.0002 (8) | −0.0020 (8) | 0.0060 (8) |
C24 | 0.0346 (11) | 0.0283 (9) | 0.0370 (9) | 0.0001 (8) | 0.0000 (8) | 0.0008 (8) |
C25 | 0.0365 (12) | 0.0258 (9) | 0.0413 (10) | −0.0004 (8) | 0.0004 (9) | 0.0033 (8) |
C26 | 0.0349 (12) | 0.0354 (10) | 0.0440 (11) | 0.0030 (9) | 0.0036 (9) | 0.0076 (8) |
C27 | 0.0492 (15) | 0.0501 (13) | 0.0424 (11) | −0.0088 (11) | 0.0016 (10) | 0.0067 (10) |
C28 | 0.0515 (16) | 0.0743 (17) | 0.0426 (12) | −0.0073 (14) | −0.0004 (11) | 0.0079 (12) |
C29 | 0.0613 (17) | 0.0754 (18) | 0.0482 (12) | 0.0017 (15) | 0.0037 (12) | 0.0269 (13) |
C30 | 0.0583 (17) | 0.0525 (14) | 0.0631 (15) | −0.0043 (13) | 0.0094 (13) | 0.0234 (12) |
C31 | 0.0405 (12) | 0.0367 (11) | 0.0530 (12) | −0.0001 (10) | 0.0061 (10) | 0.0103 (9) |
C32 | 0.0509 (15) | 0.0299 (10) | 0.0670 (14) | −0.0047 (10) | 0.0058 (12) | 0.0117 (10) |
C33 | 0.0445 (12) | 0.0259 (9) | 0.0560 (12) | −0.0041 (9) | −0.0037 (10) | 0.0014 (9) |
C34 | 0.0366 (11) | 0.0256 (9) | 0.0437 (10) | 0.0027 (8) | 0.0011 (9) | 0.0023 (8) |
N1 | 0.0315 (8) | 0.0262 (7) | 0.0382 (8) | −0.0021 (7) | 0.0007 (7) | 0.0027 (7) |
N2 | 0.0322 (9) | 0.0269 (7) | 0.0335 (7) | 0.0004 (6) | 0.0015 (7) | 0.0026 (6) |
O1 | 0.0504 (9) | 0.0244 (6) | 0.0423 (7) | −0.0017 (6) | −0.0049 (7) | 0.0010 (5) |
O2 | 0.0399 (8) | 0.0332 (7) | 0.0504 (8) | −0.0030 (6) | 0.0099 (7) | 0.0010 (6) |
S1 | 0.0435 (3) | 0.0296 (2) | 0.0382 (2) | 0.0062 (2) | 0.0011 (2) | −0.0015 (2) |
S2 | 0.0385 (3) | 0.0548 (3) | 0.0457 (3) | 0.0139 (3) | 0.0044 (2) | 0.0011 (3) |
Cl1 | 0.0434 (3) | 0.0380 (3) | 0.0532 (3) | −0.0043 (2) | −0.0130 (2) | 0.0061 (2) |
Fe1 | 0.03431 (15) | 0.02348 (12) | 0.03819 (14) | −0.00129 (11) | −0.00098 (12) | 0.00242 (11) |
C1—C6 | 1.394 (3) | C19—H19 | 0.9300 |
C1—C2 | 1.397 (3) | C20—C21 | 1.371 (4) |
C1—S1 | 1.7738 (19) | C20—H20 | 0.9300 |
C2—C3 | 1.373 (3) | C21—C22 | 1.385 (3) |
C2—H2 | 0.9300 | C21—H21 | 0.9300 |
C3—C4 | 1.380 (3) | C22—C23 | 1.394 (3) |
C3—H3 | 0.9300 | C22—H22 | 0.9300 |
C4—C5 | 1.376 (3) | C23—N1 | 1.431 (2) |
C4—H4 | 0.9300 | C24—N1 | 1.299 (2) |
C5—C6 | 1.399 (3) | C24—C25 | 1.430 (3) |
C5—H5 | 0.9300 | C24—H24 | 0.9300 |
C6—N2 | 1.425 (2) | C25—C34 | 1.411 (3) |
C7—N2 | 1.296 (2) | C25—C26 | 1.443 (3) |
C7—C8 | 1.430 (3) | C26—C27 | 1.410 (3) |
C7—H7 | 0.9300 | C26—C31 | 1.417 (3) |
C8—C17 | 1.407 (3) | C27—C28 | 1.370 (3) |
C8—C9 | 1.452 (3) | C27—H27 | 0.9300 |
C9—C10 | 1.411 (3) | C28—C29 | 1.386 (4) |
C9—C14 | 1.412 (3) | C28—H28 | 0.9300 |
C10—C11 | 1.369 (4) | C29—C30 | 1.361 (4) |
C10—H10 | 0.9300 | C29—H29 | 0.9300 |
C11—C12 | 1.398 (4) | C30—C31 | 1.410 (3) |
C11—H11 | 0.9300 | C30—H30 | 0.9300 |
C12—C13 | 1.350 (4) | C31—C32 | 1.434 (3) |
C12—H12 | 0.9300 | C32—C33 | 1.338 (3) |
C13—C14 | 1.414 (3) | C32—H32 | 0.9300 |
C13—H13 | 0.9300 | C33—C34 | 1.428 (3) |
C14—C15 | 1.417 (4) | C33—H33 | 0.9300 |
C15—C16 | 1.354 (4) | C34—O1 | 1.298 (2) |
C15—H15 | 0.9300 | N1—Fe1 | 2.1834 (17) |
C16—C17 | 1.420 (3) | N2—Fe1 | 2.1396 (16) |
C16—H16 | 0.9300 | O1—Fe1 | 1.9302 (14) |
C17—O2 | 1.310 (3) | O2—Fe1 | 1.9122 (15) |
C18—C19 | 1.395 (3) | S1—S2 | 2.0580 (10) |
C18—C23 | 1.399 (3) | S1—Fe1 | 2.5694 (7) |
C18—S2 | 1.766 (2) | Cl1—Fe1 | 2.3084 (7) |
C19—C20 | 1.370 (4) | ||
C6—C1—C2 | 120.16 (18) | C23—C22—H22 | 119.6 |
C6—C1—S1 | 120.00 (14) | C22—C23—C18 | 118.61 (19) |
C2—C1—S1 | 119.76 (16) | C22—C23—N1 | 119.73 (19) |
C3—C2—C1 | 119.7 (2) | C18—C23—N1 | 121.59 (18) |
C3—C2—H2 | 120.1 | N1—C24—C25 | 127.77 (19) |
C1—C2—H2 | 120.1 | N1—C24—H24 | 116.1 |
C2—C3—C4 | 120.20 (19) | C25—C24—H24 | 116.1 |
C2—C3—H3 | 119.9 | C34—C25—C24 | 119.95 (18) |
C4—C3—H3 | 119.9 | C34—C25—C26 | 120.40 (18) |
C5—C4—C3 | 120.87 (19) | C24—C25—C26 | 118.87 (18) |
C5—C4—H4 | 119.6 | C27—C26—C31 | 117.35 (19) |
C3—C4—H4 | 119.6 | C27—C26—C25 | 123.47 (19) |
C4—C5—C6 | 119.8 (2) | C31—C26—C25 | 119.2 (2) |
C4—C5—H5 | 120.1 | C28—C27—C26 | 121.5 (2) |
C6—C5—H5 | 120.1 | C28—C27—H27 | 119.2 |
C1—C6—C5 | 119.05 (18) | C26—C27—H27 | 119.2 |
C1—C6—N2 | 118.46 (16) | C27—C28—C29 | 120.7 (2) |
C5—C6—N2 | 122.47 (18) | C27—C28—H28 | 119.7 |
N2—C7—C8 | 125.37 (18) | C29—C28—H28 | 119.7 |
N2—C7—H7 | 117.3 | C30—C29—C28 | 119.6 (2) |
C8—C7—H7 | 117.3 | C30—C29—H29 | 120.2 |
C17—C8—C7 | 120.87 (18) | C28—C29—H29 | 120.2 |
C17—C8—C9 | 119.54 (18) | C29—C30—C31 | 121.3 (2) |
C7—C8—C9 | 119.33 (18) | C29—C30—H30 | 119.4 |
C10—C9—C14 | 117.1 (2) | C31—C30—H30 | 119.4 |
C10—C9—C8 | 123.7 (2) | C30—C31—C26 | 119.5 (2) |
C14—C9—C8 | 119.1 (2) | C30—C31—C32 | 122.3 (2) |
C11—C10—C9 | 121.5 (2) | C26—C31—C32 | 118.22 (19) |
C11—C10—H10 | 119.3 | C33—C32—C31 | 122.1 (2) |
C9—C10—H10 | 119.3 | C33—C32—H32 | 118.9 |
C10—C11—C12 | 120.9 (3) | C31—C32—H32 | 118.9 |
C10—C11—H11 | 119.5 | C32—C33—C34 | 121.7 (2) |
C12—C11—H11 | 119.5 | C32—C33—H33 | 119.2 |
C13—C12—C11 | 119.0 (2) | C34—C33—H33 | 119.2 |
C13—C12—H12 | 120.5 | O1—C34—C25 | 123.27 (18) |
C11—C12—H12 | 120.5 | O1—C34—C33 | 118.58 (19) |
C12—C13—C14 | 121.6 (2) | C25—C34—C33 | 118.10 (18) |
C12—C13—H13 | 119.2 | C24—N1—C23 | 115.11 (17) |
C14—C13—H13 | 119.2 | C24—N1—Fe1 | 116.83 (14) |
C13—C14—C9 | 119.8 (2) | C23—N1—Fe1 | 125.95 (12) |
C13—C14—C15 | 121.2 (2) | C7—N2—C6 | 117.97 (16) |
C9—C14—C15 | 119.0 (2) | C7—N2—Fe1 | 122.60 (13) |
C16—C15—C14 | 121.8 (2) | C6—N2—Fe1 | 119.25 (12) |
C16—C15—H15 | 119.1 | C34—O1—Fe1 | 125.53 (12) |
C14—C15—H15 | 119.1 | C17—O2—Fe1 | 123.85 (14) |
C15—C16—C17 | 121.0 (2) | C1—S1—S2 | 104.76 (7) |
C15—C16—H16 | 119.5 | C1—S1—Fe1 | 96.48 (7) |
C17—C16—H16 | 119.5 | S2—S1—Fe1 | 112.02 (3) |
O2—C17—C8 | 123.29 (19) | C18—S2—S1 | 104.91 (7) |
O2—C17—C16 | 117.4 (2) | O2—Fe1—O1 | 95.51 (6) |
C8—C17—C16 | 119.3 (2) | O2—Fe1—N2 | 84.53 (6) |
C19—C18—C23 | 119.5 (2) | O1—Fe1—N2 | 171.85 (6) |
C19—C18—S2 | 116.20 (17) | O2—Fe1—N1 | 90.66 (7) |
C23—C18—S2 | 124.02 (16) | O1—Fe1—N1 | 83.61 (6) |
C20—C19—C18 | 121.0 (2) | N2—Fe1—N1 | 88.24 (6) |
C20—C19—H19 | 119.5 | O2—Fe1—Cl1 | 104.95 (6) |
C18—C19—H19 | 119.5 | O1—Fe1—Cl1 | 94.65 (5) |
C19—C20—C21 | 119.9 (2) | N2—Fe1—Cl1 | 93.21 (5) |
C19—C20—H20 | 120.0 | N1—Fe1—Cl1 | 164.39 (5) |
C21—C20—H20 | 120.0 | O2—Fe1—S1 | 161.90 (5) |
C20—C21—C22 | 120.3 (2) | O1—Fe1—S1 | 101.35 (5) |
C20—C21—H21 | 119.9 | N2—Fe1—S1 | 77.84 (4) |
C22—C21—H21 | 119.9 | N1—Fe1—S1 | 84.78 (5) |
C21—C22—C23 | 120.7 (2) | Cl1—Fe1—S1 | 80.35 (3) |
C21—C22—H22 | 119.6 | ||
C6—C1—C2—C3 | 3.3 (3) | C26—C25—C34—O1 | −176.0 (2) |
S1—C1—C2—C3 | −173.53 (17) | C24—C25—C34—C33 | −163.20 (19) |
C1—C2—C3—C4 | −0.1 (3) | C26—C25—C34—C33 | 6.6 (3) |
C2—C3—C4—C5 | −2.1 (3) | C32—C33—C34—O1 | 179.3 (2) |
C3—C4—C5—C6 | 1.0 (3) | C32—C33—C34—C25 | −3.3 (3) |
C2—C1—C6—C5 | −4.3 (3) | C25—C24—N1—C23 | 178.12 (19) |
S1—C1—C6—C5 | 172.52 (15) | C25—C24—N1—Fe1 | −17.4 (3) |
C2—C1—C6—N2 | 177.34 (18) | C22—C23—N1—C24 | 49.7 (3) |
S1—C1—C6—N2 | −5.9 (3) | C18—C23—N1—C24 | −133.3 (2) |
C4—C5—C6—C1 | 2.2 (3) | C22—C23—N1—Fe1 | −113.18 (19) |
C4—C5—C6—N2 | −179.52 (18) | C18—C23—N1—Fe1 | 63.8 (2) |
N2—C7—C8—C17 | 16.7 (3) | C8—C7—N2—C6 | 178.5 (2) |
N2—C7—C8—C9 | −157.4 (2) | C8—C7—N2—Fe1 | 3.5 (3) |
C17—C8—C9—C10 | −178.6 (2) | C1—C6—N2—C7 | −147.16 (19) |
C7—C8—C9—C10 | −4.4 (3) | C5—C6—N2—C7 | 34.5 (3) |
C17—C8—C9—C14 | −3.6 (3) | C1—C6—N2—Fe1 | 28.0 (2) |
C7—C8—C9—C14 | 170.6 (2) | C5—C6—N2—Fe1 | −150.29 (15) |
C14—C9—C10—C11 | −1.9 (4) | C25—C34—O1—Fe1 | 30.1 (3) |
C8—C9—C10—C11 | 173.3 (3) | C33—C34—O1—Fe1 | −152.52 (16) |
C9—C10—C11—C12 | −0.4 (5) | C8—C17—O2—Fe1 | −44.4 (3) |
C10—C11—C12—C13 | 2.5 (5) | C16—C17—O2—Fe1 | 133.64 (19) |
C11—C12—C13—C14 | −2.1 (4) | C6—C1—S1—S2 | 101.93 (16) |
C12—C13—C14—C9 | −0.2 (4) | C2—C1—S1—S2 | −81.26 (17) |
C12—C13—C14—C15 | −178.1 (3) | C6—C1—S1—Fe1 | −12.91 (17) |
C10—C9—C14—C13 | 2.2 (3) | C2—C1—S1—Fe1 | 163.90 (16) |
C8—C9—C14—C13 | −173.2 (2) | C19—C18—S2—S1 | 129.12 (16) |
C10—C9—C14—C15 | −179.8 (2) | C23—C18—S2—S1 | −57.25 (18) |
C8—C9—C14—C15 | 4.8 (3) | C1—S1—S2—C18 | −62.15 (10) |
C13—C14—C15—C16 | 176.6 (3) | Fe1—S1—S2—C18 | 41.30 (8) |
C9—C14—C15—C16 | −1.4 (4) | C17—O2—Fe1—O1 | −124.03 (17) |
C14—C15—C16—C17 | −3.4 (4) | C17—O2—Fe1—N2 | 47.79 (17) |
C7—C8—C17—O2 | 2.9 (3) | C17—O2—Fe1—N1 | −40.38 (17) |
C9—C8—C17—O2 | 176.98 (19) | C17—O2—Fe1—Cl1 | 139.65 (16) |
C7—C8—C17—C16 | −175.1 (2) | C17—O2—Fe1—S1 | 34.7 (3) |
C9—C8—C17—C16 | −1.1 (3) | C34—O1—Fe1—O2 | 41.73 (19) |
C15—C16—C17—O2 | −173.6 (2) | C34—O1—Fe1—N2 | −48.2 (5) |
C15—C16—C17—C8 | 4.6 (4) | C34—O1—Fe1—N1 | −48.31 (18) |
C23—C18—C19—C20 | 0.1 (3) | C34—O1—Fe1—Cl1 | 147.27 (17) |
S2—C18—C19—C20 | 174.02 (19) | C34—O1—Fe1—S1 | −131.66 (17) |
C18—C19—C20—C21 | 0.1 (4) | C7—N2—Fe1—O2 | −28.06 (16) |
C19—C20—C21—C22 | 0.2 (4) | C6—N2—Fe1—O2 | 156.98 (15) |
C20—C21—C22—C23 | −0.6 (4) | C7—N2—Fe1—O1 | 62.6 (5) |
C21—C22—C23—C18 | 0.8 (3) | C6—N2—Fe1—O1 | −112.3 (4) |
C21—C22—C23—N1 | 177.9 (2) | C7—N2—Fe1—N1 | 62.77 (16) |
C19—C18—C23—C22 | −0.6 (3) | C6—N2—Fe1—N1 | −112.19 (14) |
S2—C18—C23—C22 | −173.98 (16) | C7—N2—Fe1—Cl1 | −132.78 (16) |
C19—C18—C23—N1 | −177.56 (19) | C6—N2—Fe1—Cl1 | 52.26 (14) |
S2—C18—C23—N1 | 9.0 (3) | C7—N2—Fe1—S1 | 147.81 (16) |
N1—C24—C25—C34 | −17.5 (3) | C6—N2—Fe1—S1 | −27.15 (13) |
N1—C24—C25—C26 | 172.5 (2) | C24—N1—Fe1—O2 | −55.30 (15) |
C34—C25—C26—C27 | 173.5 (2) | C23—N1—Fe1—O2 | 107.33 (16) |
C24—C25—C26—C27 | −16.6 (3) | C24—N1—Fe1—O1 | 40.18 (14) |
C34—C25—C26—C31 | −5.5 (3) | C23—N1—Fe1—O1 | −157.20 (16) |
C24—C25—C26—C31 | 164.40 (19) | C24—N1—Fe1—N2 | −139.80 (15) |
C31—C26—C27—C28 | −2.9 (4) | C23—N1—Fe1—N2 | 22.82 (16) |
C25—C26—C27—C28 | 178.0 (2) | C24—N1—Fe1—Cl1 | 124.57 (17) |
C26—C27—C28—C29 | 1.9 (4) | C23—N1—Fe1—Cl1 | −72.8 (2) |
C27—C28—C29—C30 | 0.2 (4) | C24—N1—Fe1—S1 | 142.25 (14) |
C28—C29—C30—C31 | −1.1 (4) | C23—N1—Fe1—S1 | −55.13 (15) |
C29—C30—C31—C26 | 0.0 (4) | C1—S1—Fe1—O2 | 31.90 (18) |
C29—C30—C31—C32 | −179.9 (3) | S2—S1—Fe1—O2 | −76.92 (17) |
C27—C26—C31—C30 | 2.0 (3) | C1—S1—Fe1—O1 | −169.73 (8) |
C25—C26—C31—C30 | −178.9 (2) | S2—S1—Fe1—O1 | 81.45 (5) |
C27—C26—C31—C32 | −178.1 (2) | C1—S1—Fe1—N2 | 18.55 (8) |
C25—C26—C31—C32 | 1.0 (3) | S2—S1—Fe1—N2 | −90.27 (5) |
C30—C31—C32—C33 | −177.7 (3) | C1—S1—Fe1—N1 | 107.87 (8) |
C26—C31—C32—C33 | 2.4 (4) | S2—S1—Fe1—N1 | −0.95 (5) |
C31—C32—C33—C34 | −1.3 (4) | C1—S1—Fe1—Cl1 | −76.89 (7) |
C24—C25—C34—O1 | 14.2 (3) | S2—S1—Fe1—Cl1 | 174.29 (3) |