Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806011767/hb2028sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806011767/hb2028Isup2.hkl |
CCDC reference: 608337
Data collection: CrystalStructure (Rigaku/MSC, 2004); cell refinement: CrystalStructure; data reduction: CrystalStructure; program(s) used to solve structure: PATTY in DIRDIF92 (Beurskens et al., 1992); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
[Fe(C5H5)(C21H17O)] | F(000) = 848 |
Mr = 406.29 | Dx = 1.367 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: P 2yb | Cell parameters from 16684 reflections |
a = 11.140 (3) Å | θ = 3.2–27.5° |
b = 7.518 (2) Å | µ = 0.78 mm−1 |
c = 24.123 (6) Å | T = 293 K |
β = 102.207 (9)° | Block, brown |
V = 1974.6 (9) Å3 | 0.31 × 0.20 × 0.10 mm |
Z = 4 |
Rigaku R-AXIS RAPID diffractometer | 8973 independent reflections |
Radiation source: fine-focus sealed tube | 7893 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.026 |
Detector resolution: 10.0 pixels mm-1 | θmax = 27.5°, θmin = 3.2° |
ω scans | h = −14→14 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −9→9 |
Tmin = 0.773, Tmax = 0.925 | l = −31→29 |
19618 measured reflections |
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)] = 0.041 | H-atom parameters constrained |
wR(F2) = 0.101 | w = 1/[σ2(Fo2) + (0.0357P)2 + 1.3096P] where P = (Fo2 + 2Fc2)/3 |
S = 1.09 | (Δ/σ)max = 0.001 |
8973 reflections | Δρmax = 0.47 e Å−3 |
508 parameters | Δρmin = −0.33 e Å−3 |
1 restraint | Absolute structure: Flack (1983), 4106 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.212 (18) |
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 | ||
Fe1 | 1.06235 (4) | −0.00132 (5) | 0.395945 (18) | 0.04247 (12) | |
Fe1A | 0.44057 (4) | 1.02364 (5) | 0.605087 (18) | 0.04332 (12) | |
O1 | 0.7659 (2) | 0.2789 (5) | 0.21394 (12) | 0.0862 (11) | |
O1A | 0.7182 (2) | 0.6292 (5) | 0.77947 (11) | 0.0886 (11) | |
C1 | 1.0775 (3) | 0.2138 (5) | 0.34666 (14) | 0.0451 (7) | |
C1A | 0.4233 (3) | 0.7975 (5) | 0.64896 (14) | 0.0462 (7) | |
C2 | 1.1782 (3) | 0.0964 (5) | 0.34795 (14) | 0.0485 (8) | |
H2 | 1.1989 | 0.0420 | 0.3166 | 0.058* | |
C2A | 0.3248 (3) | 0.9177 (5) | 0.65150 (14) | 0.0476 (8) | |
H2A | 0.3065 | 0.9651 | 0.6844 | 0.057* | |
C3 | 1.2417 (3) | 0.0765 (5) | 0.40512 (14) | 0.0520 (9) | |
H3 | 1.3104 | 0.0056 | 0.4178 | 0.062* | |
C3A | 0.2601 (3) | 0.9519 (5) | 0.59545 (15) | 0.0533 (9) | |
H3A | 0.1917 | 1.0250 | 0.5851 | 0.064* | |
C4 | 1.1820 (3) | 0.1838 (5) | 0.43963 (16) | 0.0550 (9) | |
H4 | 1.2057 | 0.1979 | 0.4787 | 0.066* | |
C4A | 0.3173 (4) | 0.8560 (5) | 0.55783 (15) | 0.0546 (9) | |
H4A | 0.2936 | 0.8569 | 0.5185 | 0.066* | |
C5 | 1.0807 (4) | 0.2648 (5) | 0.40393 (18) | 0.0533 (10) | |
H5 | 1.0246 | 0.3397 | 0.4158 | 0.064* | |
C5A | 0.4164 (4) | 0.7588 (5) | 0.58990 (18) | 0.0511 (10) | |
H5A | 0.4682 | 0.6829 | 0.5754 | 0.061* | |
C6 | 1.0023 (7) | −0.2456 (8) | 0.3666 (3) | 0.104 (2) | |
H6 | 1.0252 | −0.3070 | 0.3370 | 0.125* | |
C6A | 0.6144 (5) | 1.1146 (10) | 0.6295 (3) | 0.108 (2) | |
H6A | 0.6792 | 1.0538 | 0.6522 | 0.130* | |
C7A | 0.5365 (10) | 1.2232 (12) | 0.6488 (3) | 0.136 (4) | |
H7A | 0.5363 | 1.2501 | 0.6864 | 0.164* | |
C7 | 0.9040 (6) | −0.1263 (10) | 0.3615 (3) | 0.117 (3) | |
H7 | 0.8501 | −0.0913 | 0.3284 | 0.140* | |
C8 | 0.9041 (5) | −0.0699 (8) | 0.4183 (4) | 0.108 (2) | |
H8 | 0.8500 | 0.0097 | 0.4296 | 0.129* | |
C8A | 0.4548 (7) | 1.2883 (7) | 0.5997 (5) | 0.129 (4) | |
H8A | 0.3902 | 1.3673 | 0.5989 | 0.155* | |
C9 | 0.9994 (5) | −0.1563 (9) | 0.4523 (2) | 0.0929 (18) | |
H9 | 1.0203 | −0.1461 | 0.4916 | 0.111* | |
C9A | 0.4892 (5) | 1.2125 (9) | 0.5539 (2) | 0.0971 (19) | |
H9A | 0.4525 | 1.2311 | 0.5160 | 0.116* | |
C10A | 0.5853 (6) | 1.1068 (9) | 0.5735 (3) | 0.103 (2) | |
H10A | 0.6257 | 1.0380 | 0.5511 | 0.124* | |
C10 | 1.0580 (6) | −0.2562 (7) | 0.4218 (3) | 0.0864 (17) | |
H10 | 1.1274 | −0.3240 | 0.4363 | 0.104* | |
C11 | 0.9779 (3) | 0.2538 (5) | 0.29865 (16) | 0.0515 (9) | |
H11 | 0.9074 | 0.3042 | 0.3069 | 0.062* | |
C11A | 0.5188 (3) | 0.7371 (5) | 0.69531 (15) | 0.0504 (8) | |
H11A | 0.5864 | 0.6827 | 0.6856 | 0.060* | |
C12 | 0.9777 (3) | 0.2257 (5) | 0.24441 (15) | 0.0517 (8) | |
H12 | 1.0494 | 0.1896 | 0.2338 | 0.062* | |
C12A | 0.5204 (3) | 0.7509 (5) | 0.75025 (15) | 0.0496 (8) | |
H12A | 0.4523 | 0.7972 | 0.7619 | 0.059* | |
C13 | 0.8645 (3) | 0.2513 (5) | 0.20092 (15) | 0.0552 (9) | |
C13A | 0.6292 (3) | 0.6935 (5) | 0.79362 (14) | 0.0520 (8) | |
C14 | 0.8711 (3) | 0.2403 (4) | 0.14001 (14) | 0.0468 (8) | |
C14A | 0.6265 (3) | 0.7134 (4) | 0.85472 (13) | 0.0424 (7) | |
C15 | 0.9739 (3) | 0.2942 (5) | 0.12066 (14) | 0.0486 (7) | |
H15 | 1.0434 | 0.3323 | 0.1465 | 0.058* | |
C15A | 0.5355 (3) | 0.8056 (4) | 0.87422 (13) | 0.0443 (6) | |
H15A | 0.4725 | 0.8602 | 0.8484 | 0.053* | |
C16 | 0.9745 (3) | 0.2921 (4) | 0.06372 (14) | 0.0468 (7) | |
H16 | 1.0438 | 0.3321 | 0.0517 | 0.056* | |
C16A | 0.5376 (2) | 0.8172 (4) | 0.93163 (12) | 0.0428 (6) | |
H16A | 0.4769 | 0.8825 | 0.9436 | 0.051* | |
C17 | 0.8739 (3) | 0.2316 (4) | 0.02352 (14) | 0.0395 (6) | |
C17A | 0.6289 (3) | 0.7331 (4) | 0.97234 (13) | 0.0366 (6) | |
C18 | 0.7726 (2) | 0.1726 (4) | 0.04375 (13) | 0.0476 (7) | |
H18 | 0.7049 | 0.1276 | 0.0183 | 0.057* | |
C18A | 0.7203 (2) | 0.6422 (4) | 0.95163 (12) | 0.0436 (6) | |
H18A | 0.7833 | 0.5865 | 0.9772 | 0.052* | |
C19 | 0.7703 (2) | 0.1793 (4) | 0.10027 (13) | 0.0508 (7) | |
H19 | 0.7002 | 0.1425 | 0.1123 | 0.061* | |
C19A | 0.7194 (2) | 0.6333 (4) | 0.89465 (12) | 0.0460 (6) | |
H19A | 0.7820 | 0.5726 | 0.8825 | 0.055* | |
C20 | 0.8761 (3) | 0.2271 (4) | −0.03837 (14) | 0.0391 (6) | |
C20A | 0.6288 (3) | 0.7390 (4) | 1.03361 (13) | 0.0378 (6) | |
C21 | 0.9679 (3) | 0.3101 (5) | −0.05944 (14) | 0.0489 (7) | |
H21 | 1.0309 | 0.3678 | −0.0345 | 0.059* | |
C21A | 0.5312 (3) | 0.8141 (5) | 1.05361 (14) | 0.0497 (7) | |
H21A | 0.4650 | 0.8613 | 1.0278 | 0.060* | |
C22 | 0.9683 (3) | 0.3093 (5) | −0.11658 (15) | 0.0565 (8) | |
H22 | 1.0310 | 0.3678 | −0.1292 | 0.068* | |
C22A | 0.5309 (3) | 0.8198 (5) | 1.11078 (14) | 0.0563 (8) | |
H22A | 0.4641 | 0.8698 | 1.1226 | 0.068* | |
C23 | 0.8780 (4) | 0.2238 (5) | −0.15539 (17) | 0.0556 (9) | |
C23A | 0.6272 (4) | 0.7532 (5) | 1.15068 (16) | 0.0550 (9) | |
C24 | 0.7859 (3) | 0.1410 (5) | −0.13471 (15) | 0.0601 (8) | |
H24 | 0.7231 | 0.0834 | −0.1599 | 0.072* | |
C24A | 0.7234 (3) | 0.6768 (5) | 1.13134 (14) | 0.0605 (8) | |
H24A | 0.7895 | 0.6300 | 1.1574 | 0.073* | |
C25 | 0.7848 (3) | 0.1415 (4) | −0.07794 (13) | 0.0529 (7) | |
H25 | 0.7217 | 0.0834 | −0.0655 | 0.063* | |
C25A | 0.7237 (3) | 0.6684 (4) | 1.07439 (13) | 0.0505 (7) | |
H25A | 0.7893 | 0.6138 | 1.0629 | 0.061* | |
C26 | 0.8795 (5) | 0.2216 (8) | −0.21824 (18) | 0.0810 (13) | |
H26A | 0.8210 | 0.1359 | −0.2372 | 0.121* | |
H26B | 0.9601 | 0.1901 | −0.2232 | 0.121* | |
H26C | 0.8582 | 0.3374 | −0.2341 | 0.121* | |
C26A | 0.6286 (6) | 0.7651 (8) | 1.2135 (2) | 0.0912 (16) | |
H26D | 0.6219 | 0.8874 | 1.2239 | 0.137* | |
H26E | 0.7042 | 0.7165 | 1.2347 | 0.137* | |
H26F | 0.5607 | 0.6990 | 1.2217 | 0.137* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0446 (2) | 0.0453 (3) | 0.0382 (2) | −0.0046 (2) | 0.01040 (18) | 0.0025 (2) |
Fe1A | 0.0470 (2) | 0.0432 (3) | 0.0398 (2) | −0.0028 (2) | 0.00936 (19) | 0.0029 (2) |
O1 | 0.0460 (13) | 0.156 (3) | 0.0603 (16) | 0.0197 (17) | 0.0193 (12) | 0.0196 (18) |
O1A | 0.0672 (16) | 0.147 (3) | 0.0554 (14) | 0.0510 (19) | 0.0215 (12) | 0.0206 (18) |
C1 | 0.0522 (18) | 0.0425 (17) | 0.0423 (17) | −0.0039 (15) | 0.0140 (14) | 0.0063 (14) |
C1A | 0.0494 (17) | 0.0488 (18) | 0.0418 (17) | 0.0042 (16) | 0.0124 (14) | 0.0081 (15) |
C2 | 0.0438 (16) | 0.057 (2) | 0.0475 (18) | −0.0024 (15) | 0.0159 (14) | 0.0021 (16) |
C2A | 0.0448 (17) | 0.059 (2) | 0.0409 (18) | −0.0016 (16) | 0.0130 (14) | 0.0011 (15) |
C3 | 0.0417 (16) | 0.060 (2) | 0.0525 (19) | −0.0026 (15) | 0.0062 (15) | 0.0101 (17) |
C3A | 0.0435 (17) | 0.059 (2) | 0.056 (2) | −0.0033 (16) | 0.0069 (16) | 0.0022 (17) |
C4 | 0.061 (2) | 0.056 (2) | 0.0441 (18) | −0.0131 (18) | 0.0044 (16) | −0.0019 (16) |
C4A | 0.067 (2) | 0.053 (2) | 0.0399 (17) | −0.0070 (18) | 0.0012 (16) | −0.0001 (15) |
C5 | 0.070 (3) | 0.042 (2) | 0.051 (2) | −0.0002 (16) | 0.0219 (19) | −0.0031 (14) |
C5A | 0.063 (2) | 0.045 (2) | 0.0443 (18) | 0.0016 (15) | 0.0089 (17) | −0.0038 (14) |
C6 | 0.154 (6) | 0.074 (3) | 0.092 (4) | −0.060 (4) | 0.046 (4) | −0.029 (3) |
C6A | 0.073 (3) | 0.116 (5) | 0.118 (5) | −0.044 (3) | −0.018 (3) | 0.030 (4) |
C7A | 0.216 (9) | 0.133 (6) | 0.078 (3) | −0.125 (6) | 0.072 (5) | −0.054 (4) |
C7 | 0.103 (4) | 0.121 (5) | 0.094 (4) | −0.073 (4) | −0.053 (3) | 0.050 (4) |
C8 | 0.052 (2) | 0.082 (3) | 0.201 (7) | −0.018 (2) | 0.056 (4) | −0.003 (4) |
C8A | 0.113 (5) | 0.035 (2) | 0.271 (11) | −0.011 (3) | 0.111 (7) | −0.005 (4) |
C9 | 0.104 (4) | 0.127 (5) | 0.058 (2) | −0.054 (4) | 0.039 (3) | −0.001 (3) |
C9A | 0.088 (3) | 0.105 (4) | 0.089 (4) | −0.033 (3) | 0.000 (3) | 0.050 (3) |
C10A | 0.102 (4) | 0.108 (5) | 0.119 (5) | −0.044 (4) | 0.067 (4) | −0.025 (4) |
C10 | 0.092 (4) | 0.061 (3) | 0.103 (4) | −0.012 (2) | 0.014 (3) | 0.034 (3) |
C11 | 0.0516 (18) | 0.051 (2) | 0.053 (2) | 0.0069 (14) | 0.0143 (15) | 0.0122 (14) |
C11A | 0.0513 (18) | 0.0517 (18) | 0.0506 (19) | 0.0071 (15) | 0.0162 (15) | 0.0096 (15) |
C12 | 0.0430 (16) | 0.063 (2) | 0.0498 (18) | 0.0051 (15) | 0.0111 (14) | 0.0137 (16) |
C12A | 0.0454 (17) | 0.056 (2) | 0.0490 (18) | 0.0110 (14) | 0.0146 (14) | 0.0098 (14) |
C13 | 0.0451 (17) | 0.066 (2) | 0.0556 (19) | 0.0100 (15) | 0.0141 (14) | 0.0181 (16) |
C13A | 0.0458 (16) | 0.063 (2) | 0.0500 (17) | 0.0119 (15) | 0.0154 (13) | 0.0151 (15) |
C14 | 0.0370 (14) | 0.0525 (19) | 0.0504 (17) | 0.0076 (13) | 0.0081 (12) | 0.0144 (14) |
C14A | 0.0356 (13) | 0.0442 (16) | 0.0476 (16) | 0.0028 (13) | 0.0090 (12) | 0.0082 (14) |
C15 | 0.0358 (14) | 0.0532 (18) | 0.0537 (17) | −0.0049 (14) | 0.0028 (12) | 0.0068 (15) |
C15A | 0.0352 (13) | 0.0467 (16) | 0.0491 (16) | 0.0088 (13) | 0.0049 (12) | 0.0095 (14) |
C16 | 0.0339 (14) | 0.0507 (17) | 0.0553 (17) | −0.0049 (13) | 0.0083 (12) | 0.0073 (14) |
C16A | 0.0350 (13) | 0.0426 (16) | 0.0507 (16) | 0.0090 (12) | 0.0089 (12) | 0.0040 (13) |
C17 | 0.0347 (13) | 0.0302 (14) | 0.0534 (16) | 0.0024 (11) | 0.0090 (12) | 0.0075 (12) |
C17A | 0.0326 (12) | 0.0305 (13) | 0.0453 (15) | −0.0033 (10) | 0.0052 (11) | 0.0020 (11) |
C18 | 0.0313 (12) | 0.0515 (17) | 0.0569 (17) | −0.0040 (11) | 0.0022 (12) | 0.0083 (13) |
C18A | 0.0333 (12) | 0.0458 (15) | 0.0491 (15) | 0.0099 (11) | 0.0028 (11) | 0.0073 (12) |
C19 | 0.0318 (13) | 0.0642 (19) | 0.0563 (17) | 0.0021 (12) | 0.0094 (12) | 0.0176 (15) |
C19A | 0.0321 (12) | 0.0543 (16) | 0.0519 (16) | 0.0083 (12) | 0.0099 (11) | 0.0050 (13) |
C20 | 0.0338 (13) | 0.0299 (14) | 0.0530 (16) | 0.0046 (11) | 0.0081 (12) | 0.0085 (12) |
C20A | 0.0323 (13) | 0.0320 (14) | 0.0473 (15) | −0.0019 (11) | 0.0044 (11) | 0.0008 (12) |
C21 | 0.0449 (15) | 0.0464 (16) | 0.0555 (18) | −0.0045 (14) | 0.0108 (13) | 0.0041 (14) |
C21A | 0.0449 (15) | 0.0470 (17) | 0.0549 (17) | 0.0094 (14) | 0.0050 (13) | −0.0023 (14) |
C22 | 0.0523 (18) | 0.0542 (18) | 0.068 (2) | 0.0013 (16) | 0.0230 (16) | 0.0107 (17) |
C22A | 0.0567 (18) | 0.0553 (19) | 0.0596 (19) | 0.0063 (16) | 0.0184 (15) | −0.0088 (16) |
C23 | 0.064 (2) | 0.0487 (18) | 0.0555 (19) | 0.0106 (16) | 0.0148 (16) | 0.0033 (16) |
C23A | 0.071 (2) | 0.048 (2) | 0.0466 (18) | −0.0047 (16) | 0.0147 (16) | 0.0028 (14) |
C24 | 0.0611 (19) | 0.0565 (19) | 0.0582 (19) | −0.0070 (16) | 0.0026 (15) | −0.0056 (16) |
C24A | 0.0593 (19) | 0.070 (2) | 0.0493 (17) | 0.0109 (17) | 0.0058 (14) | 0.0110 (16) |
C25 | 0.0479 (16) | 0.0522 (17) | 0.0574 (18) | −0.0108 (14) | 0.0086 (14) | 0.0010 (15) |
C25A | 0.0437 (15) | 0.0567 (18) | 0.0521 (16) | 0.0110 (13) | 0.0123 (13) | 0.0099 (14) |
C26 | 0.102 (3) | 0.086 (3) | 0.057 (2) | 0.006 (3) | 0.020 (2) | 0.008 (2) |
C26A | 0.120 (4) | 0.102 (4) | 0.055 (2) | 0.013 (3) | 0.025 (3) | −0.001 (2) |
C13—O1 | 1.222 (4) | C9—H9 | 0.9300 |
C1—C11 | 1.456 (5) | C9A—C10A | 1.337 (8) |
C11—C12 | 1.325 (5) | C9A—H9A | 0.9300 |
C12—C13 | 1.472 (5) | C10A—H10A | 0.9300 |
C13a—O1a | 1.215 (4) | C10—H10 | 0.9300 |
C1a—C11a | 1.444 (5) | C11—H11 | 0.9300 |
C11a—C12a | 1.326 (5) | C11A—H11A | 0.9300 |
C12a—C13a | 1.488 (5) | C12—H12 | 0.9300 |
Fe1—C8 | 2.016 (4) | C12A—H12A | 0.9300 |
Fe1—C1 | 2.035 (3) | C13—C14 | 1.489 (5) |
Fe1—C7 | 2.017 (5) | C13A—C14A | 1.488 (5) |
Fe1—C6 | 2.030 (5) | C14—C15 | 1.386 (4) |
Fe1—C5 | 2.016 (4) | C14—C19 | 1.391 (5) |
Fe1—C4 | 2.057 (4) | C14A—C19A | 1.393 (4) |
Fe1—C3 | 2.048 (3) | C14A—C15A | 1.390 (4) |
Fe1—C9 | 2.025 (5) | C15—C16 | 1.375 (5) |
Fe1—C2 | 2.044 (3) | C15—H15 | 0.9300 |
Fe1—C10 | 2.019 (5) | C15A—C16A | 1.383 (4) |
Fe1A—C8A | 2.002 (6) | C15A—H15A | 0.9300 |
Fe1A—C9A | 2.029 (5) | C16—C17 | 1.394 (4) |
Fe1A—C7A | 2.007 (5) | C16—H16 | 0.9300 |
Fe1A—C3A | 2.046 (4) | C16A—C17A | 1.406 (4) |
Fe1A—C5A | 2.032 (4) | C16A—H16A | 0.9300 |
Fe1A—C2A | 2.040 (3) | C17—C18 | 1.393 (4) |
Fe1A—C1A | 2.033 (4) | C17—C20 | 1.499 (5) |
Fe1A—C4A | 2.028 (4) | C17A—C18A | 1.403 (4) |
Fe1A—C10A | 2.022 (5) | C17A—C20A | 1.479 (4) |
Fe1A—C6A | 2.020 (5) | C18—C19 | 1.370 (4) |
C1—C2 | 1.423 (5) | C18—H18 | 0.9300 |
C1—C5 | 1.427 (5) | C18A—C19A | 1.374 (4) |
C1A—C5A | 1.440 (5) | C18A—H18A | 0.9300 |
C1A—C2A | 1.433 (5) | C19—H19 | 0.9300 |
C2—C3 | 1.419 (5) | C19A—H19A | 0.9300 |
C2—H2 | 0.9300 | C20—C25 | 1.396 (4) |
C2A—C3A | 1.415 (5) | C20—C21 | 1.383 (4) |
C2A—H2A | 0.9300 | C20A—C21A | 1.398 (4) |
C3—C4 | 1.421 (5) | C20A—C25A | 1.388 (4) |
C3—H3 | 0.9300 | C21—C22 | 1.380 (5) |
C3A—C4A | 1.412 (5) | C21—H21 | 0.9300 |
C3A—H3A | 0.9300 | C21A—C22A | 1.380 (5) |
C4—C5 | 1.406 (6) | C21A—H21A | 0.9300 |
C4—H4 | 0.9300 | C22—C23 | 1.380 (5) |
C4A—C5A | 1.411 (6) | C22—H22 | 0.9300 |
C4A—H4A | 0.9300 | C22A—C23A | 1.375 (5) |
C5—H5 | 0.9300 | C22A—H22A | 0.9300 |
C5A—H5A | 0.9300 | C23—C24 | 1.381 (5) |
C6—C7 | 1.401 (9) | C23—C26 | 1.520 (6) |
C6—C10 | 1.348 (9) | C23A—C24A | 1.381 (5) |
C6—H6 | 0.9300 | C23A—C26A | 1.514 (6) |
C6A—C10A | 1.321 (8) | C24—C25 | 1.372 (5) |
C6A—C7A | 1.344 (10) | C24—H24 | 0.9300 |
C6A—H6A | 0.9300 | C24A—C25A | 1.376 (4) |
C7A—C8A | 1.419 (11) | C24A—H24A | 0.9300 |
C7A—H7A | 0.9300 | C25—H25 | 0.9300 |
C7—C8 | 1.434 (9) | C25A—H25A | 0.9300 |
C7—H7 | 0.9300 | C26—H26A | 0.9600 |
C8—C9 | 1.361 (8) | C26—H26B | 0.9600 |
C8—H8 | 0.9300 | C26—H26C | 0.9600 |
C8A—C9A | 1.369 (10) | C26A—H26D | 0.9600 |
C8A—H8A | 0.9300 | C26A—H26E | 0.9600 |
C9—C10 | 1.316 (8) | C26A—H26F | 0.9600 |
C8—Fe1—C1 | 123.0 (2) | C4A—C5A—Fe1A | 69.5 (2) |
C8—Fe1—C7 | 41.7 (3) | C1A—C5A—H5A | 126.0 |
C1—Fe1—C7 | 107.64 (18) | C4A—C5A—H5A | 126.0 |
C8—Fe1—C6 | 67.6 (3) | Fe1A—C5A—H5A | 126.8 |
C1—Fe1—C6 | 125.3 (2) | C7—C6—C10 | 108.2 (6) |
C7—Fe1—C6 | 40.5 (3) | C7—C6—Fe1 | 69.2 (3) |
C8—Fe1—C5 | 107.7 (2) | C10—C6—Fe1 | 70.1 (3) |
C1—Fe1—C5 | 41.24 (15) | C7—C6—H6 | 125.9 |
C7—Fe1—C5 | 124.3 (3) | C10—C6—H6 | 125.9 |
C6—Fe1—C5 | 161.9 (3) | Fe1—C6—H6 | 126.3 |
C8—Fe1—C4 | 123.0 (2) | C10A—C6A—C7A | 110.2 (7) |
C1—Fe1—C4 | 68.71 (15) | C10A—C6A—Fe1A | 71.0 (3) |
C7—Fe1—C4 | 160.4 (3) | C7A—C6A—Fe1A | 70.0 (3) |
C6—Fe1—C4 | 157.0 (3) | C10A—C6A—H6A | 124.9 |
C5—Fe1—C4 | 40.37 (17) | C7A—C6A—H6A | 124.9 |
C8—Fe1—C3 | 158.7 (3) | Fe1A—C6A—H6A | 125.7 |
C1—Fe1—C3 | 68.71 (14) | C6A—C7A—C8A | 105.5 (5) |
C7—Fe1—C3 | 157.8 (3) | C6A—C7A—Fe1A | 71.0 (3) |
C6—Fe1—C3 | 122.6 (3) | C8A—C7A—Fe1A | 69.1 (3) |
C5—Fe1—C3 | 68.26 (17) | C6A—C7A—H7A | 127.2 |
C4—Fe1—C3 | 40.50 (15) | C8A—C7A—H7A | 127.2 |
C8—Fe1—C9 | 39.4 (2) | Fe1A—C7A—H7A | 124.3 |
C1—Fe1—C9 | 158.8 (2) | C6—C7—C8 | 105.2 (5) |
C7—Fe1—C9 | 67.1 (2) | C6—C7—Fe1 | 70.3 (3) |
C6—Fe1—C9 | 65.0 (2) | C8—C7—Fe1 | 69.2 (3) |
C5—Fe1—C9 | 123.3 (2) | C6—C7—H7 | 127.4 |
C4—Fe1—C9 | 108.92 (19) | C8—C7—H7 | 127.4 |
C3—Fe1—C9 | 124.1 (2) | Fe1—C7—H7 | 124.8 |
C8—Fe1—C2 | 159.4 (3) | C9—C8—C7 | 106.1 (5) |
C1—Fe1—C2 | 40.82 (14) | C9—C8—Fe1 | 70.6 (3) |
C7—Fe1—C2 | 122.4 (2) | C7—C8—Fe1 | 69.2 (3) |
C6—Fe1—C2 | 109.2 (2) | C9—C8—H8 | 126.9 |
C5—Fe1—C2 | 68.54 (16) | C7—C8—H8 | 126.9 |
C4—Fe1—C2 | 68.19 (15) | Fe1—C8—H8 | 124.8 |
C3—Fe1—C2 | 40.57 (13) | C9A—C8A—C7A | 106.9 (6) |
C9—Fe1—C2 | 159.5 (2) | C9A—C8A—Fe1A | 71.2 (3) |
C8—Fe1—C10 | 66.1 (3) | C7A—C8A—Fe1A | 69.5 (4) |
C1—Fe1—C10 | 161.0 (2) | C9A—C8A—H8A | 126.6 |
C7—Fe1—C10 | 67.0 (2) | C7A—C8A—H8A | 126.6 |
C6—Fe1—C10 | 38.9 (3) | Fe1A—C8A—H8A | 124.4 |
C5—Fe1—C10 | 157.0 (2) | C8—C9—C10 | 110.6 (5) |
C4—Fe1—C10 | 122.6 (2) | C8—C9—Fe1 | 70.0 (3) |
C3—Fe1—C10 | 108.9 (2) | C10—C9—Fe1 | 70.8 (3) |
C9—Fe1—C10 | 38.0 (2) | C8—C9—H9 | 124.7 |
C2—Fe1—C10 | 125.2 (2) | C10—C9—H9 | 124.7 |
C8A—Fe1A—C9A | 39.7 (3) | Fe1—C9—H9 | 126.1 |
C8A—Fe1A—C7A | 41.4 (3) | C8A—C9A—C10A | 107.6 (6) |
C9A—Fe1A—C7A | 67.4 (3) | C8A—C9A—Fe1A | 69.1 (3) |
C8A—Fe1A—C3A | 110.1 (2) | C10A—C9A—Fe1A | 70.5 (3) |
C9A—Fe1A—C3A | 119.8 (2) | C8A—C9A—H9A | 126.2 |
C7A—Fe1A—C3A | 131.1 (3) | C10A—C9A—H9A | 126.2 |
C8A—Fe1A—C5A | 166.2 (3) | Fe1A—C9A—H9A | 125.8 |
C9A—Fe1A—C5A | 128.2 (3) | C6A—C10A—C9A | 109.9 (6) |
C7A—Fe1A—C5A | 149.6 (4) | C6A—C10A—Fe1A | 70.8 (3) |
C3A—Fe1A—C5A | 68.38 (17) | C9A—C10A—Fe1A | 71.0 (3) |
C8A—Fe1A—C2A | 119.4 (2) | C6A—C10A—H10A | 125.1 |
C9A—Fe1A—C2A | 152.7 (2) | C9A—C10A—H10A | 125.1 |
C7A—Fe1A—C2A | 109.4 (2) | Fe1A—C10A—H10A | 124.7 |
C3A—Fe1A—C2A | 40.50 (14) | C6—C10—C9 | 109.9 (6) |
C5A—Fe1A—C2A | 68.98 (16) | C6—C10—Fe1 | 71.0 (3) |
C8A—Fe1A—C1A | 151.9 (3) | C9—C10—Fe1 | 71.2 (3) |
C9A—Fe1A—C1A | 165.6 (3) | C6—C10—H10 | 125.1 |
C7A—Fe1A—C1A | 116.8 (3) | C9—C10—H10 | 125.1 |
C3A—Fe1A—C1A | 68.88 (15) | Fe1—C10—H10 | 124.3 |
C5A—Fe1A—C1A | 41.50 (15) | C12—C11—H11 | 116.7 |
C2A—Fe1A—C1A | 41.19 (14) | C1—C11—H11 | 116.7 |
C8A—Fe1A—C4A | 129.4 (3) | C12A—C11A—H11A | 116.5 |
C9A—Fe1A—C4A | 109.2 (2) | C1A—C11A—H11A | 116.5 |
C7A—Fe1A—C4A | 169.1 (4) | C13—C12—H12 | 119.8 |
C3A—Fe1A—C4A | 40.54 (15) | C11—C12—H12 | 119.8 |
C5A—Fe1A—C4A | 40.67 (17) | C11A—C12A—H12A | 119.4 |
C2A—Fe1A—C4A | 68.56 (15) | C13A—C12A—H12A | 119.4 |
C1A—Fe1A—C4A | 69.24 (15) | C15—C14—C19 | 117.9 (3) |
C8A—Fe1A—C10A | 65.7 (3) | C15—C14—C13 | 122.2 (3) |
C9A—Fe1A—C10A | 38.5 (2) | C19—C14—C13 | 119.8 (3) |
C7A—Fe1A—C10A | 65.7 (3) | C19A—C14A—C15A | 118.0 (3) |
C3A—Fe1A—C10A | 151.8 (2) | C19A—C14A—C13A | 118.3 (3) |
C5A—Fe1A—C10A | 108.7 (2) | C15A—C14A—C13A | 123.7 (3) |
C2A—Fe1A—C10A | 167.0 (3) | C16—C15—C14 | 120.8 (3) |
C1A—Fe1A—C10A | 128.7 (3) | C16—C15—H15 | 119.6 |
C4A—Fe1A—C10A | 118.7 (2) | C14—C15—H15 | 119.6 |
C8A—Fe1A—C6A | 66.3 (3) | C14A—C15A—C16A | 120.8 (3) |
C9A—Fe1A—C6A | 65.0 (2) | C14A—C15A—H15A | 119.6 |
C7A—Fe1A—C6A | 39.0 (3) | C16A—C15A—H15A | 119.6 |
C3A—Fe1A—C6A | 168.6 (3) | C15—C16—C17 | 121.7 (3) |
C5A—Fe1A—C6A | 117.8 (3) | C15—C16—H16 | 119.1 |
C2A—Fe1A—C6A | 130.6 (2) | C17—C16—H16 | 119.1 |
C1A—Fe1A—C6A | 108.8 (2) | C17A—C16A—C15A | 121.8 (3) |
C4A—Fe1A—C6A | 150.2 (3) | C17A—C16A—H16A | 119.1 |
C10A—Fe1A—C6A | 38.1 (2) | C15A—C16A—H16A | 119.1 |
C2—C1—C11 | 127.6 (3) | C16—C17—C18 | 116.8 (3) |
C1—C11—C12 | 126.5 (4) | C16—C17—C20 | 121.4 (3) |
C11—C12—C13 | 120.4 (3) | C18—C17—C20 | 121.8 (3) |
O1—C13—C12 | 121.3 (3) | C16A—C17A—C18A | 116.3 (3) |
O1—C13—C14 | 119.8 (3) | C16A—C17A—C20A | 122.1 (3) |
C12—C13—C14 | 118.9 (3) | C18A—C17A—C20A | 121.6 (3) |
C2a—C1a—C11a | 127.6 (3) | C19—C18—C17 | 121.6 (3) |
C1a—C11a—C12a | 127.0 (3) | C19—C18—H18 | 119.2 |
C11a—C12a—C13a | 121.2 (3) | C17—C18—H18 | 119.2 |
O1a—C13a—C12a | 120.6 (3) | C19A—C18A—C17A | 121.9 (2) |
O1a—C13a—C14a | 120.4 (3) | C19A—C18A—H18A | 119.1 |
C12a—C13a—C14a | 118.9 (3) | C17A—C18A—H18A | 119.1 |
C2—C1—C5 | 106.7 (3) | C18—C19—C14 | 121.0 (3) |
C11—C1—C5 | 125.0 (4) | C18—C19—H19 | 119.5 |
C2—C1—Fe1 | 69.9 (2) | C14—C19—H19 | 119.5 |
C11—C1—Fe1 | 119.1 (3) | C14A—C19A—C18A | 121.2 (3) |
C5—C1—Fe1 | 68.7 (2) | C14A—C19A—H19A | 119.4 |
C5A—C1A—C11A | 125.4 (4) | C18A—C19A—H19A | 119.4 |
C5A—C1A—C2A | 106.8 (3) | C25—C20—C21 | 116.4 (3) |
C5A—C1A—Fe1A | 69.2 (2) | C25—C20—C17 | 121.9 (3) |
C11A—C1A—Fe1A | 122.1 (3) | C21—C20—C17 | 121.6 (3) |
C2A—C1A—Fe1A | 69.7 (2) | C21A—C20A—C25A | 116.1 (3) |
C1—C2—C3 | 108.4 (3) | C21A—C20A—C17A | 121.5 (3) |
C1—C2—Fe1 | 69.26 (18) | C25A—C20A—C17A | 122.4 (3) |
C3—C2—Fe1 | 69.89 (19) | C20—C21—C22 | 121.6 (3) |
C1—C2—H2 | 125.8 | C20—C21—H21 | 119.2 |
C3—C2—H2 | 125.8 | C22—C21—H21 | 119.2 |
Fe1—C2—H2 | 126.6 | C20A—C21A—C22A | 121.6 (3) |
C3A—C2A—C1A | 108.2 (3) | C20A—C21A—H21A | 119.2 |
C3A—C2A—Fe1A | 70.0 (2) | C22A—C21A—H21A | 119.2 |
C1A—C2A—Fe1A | 69.13 (19) | C21—C22—C23 | 121.6 (3) |
C3A—C2A—H2A | 125.9 | C21—C22—H22 | 119.2 |
C1A—C2A—H2A | 125.9 | C23—C22—H22 | 119.2 |
Fe1A—C2A—H2A | 126.6 | C23A—C22A—C21A | 121.4 (3) |
C4—C3—C2 | 108.1 (3) | C23A—C22A—H22A | 119.3 |
C4—C3—Fe1 | 70.1 (2) | C21A—C22A—H22A | 119.3 |
C2—C3—Fe1 | 69.55 (19) | C24—C23—C22 | 117.1 (3) |
C4—C3—H3 | 125.9 | C24—C23—C26 | 121.4 (4) |
C2—C3—H3 | 125.9 | C22—C23—C26 | 121.5 (4) |
Fe1—C3—H3 | 126.0 | C22A—C23A—C24A | 117.5 (3) |
C2A—C3A—C4A | 108.3 (3) | C22A—C23A—C26A | 121.4 (4) |
C2A—C3A—Fe1A | 69.52 (19) | C24A—C23A—C26A | 121.2 (4) |
C4A—C3A—Fe1A | 69.0 (2) | C23—C24—C25 | 121.5 (3) |
C2A—C3A—H3A | 125.8 | C23—C24—H24 | 119.2 |
C4A—C3A—H3A | 125.8 | C25—C24—H24 | 119.2 |
Fe1A—C3A—H3A | 127.2 | C25A—C24A—C23A | 121.5 (3) |
C5—C4—C3 | 107.6 (3) | C25A—C24A—H24A | 119.3 |
C5—C4—Fe1 | 68.3 (2) | C23A—C24A—H24A | 119.3 |
C3—C4—Fe1 | 69.4 (2) | C20—C25—C24 | 121.7 (3) |
C5—C4—H4 | 126.2 | C20—C25—H25 | 119.1 |
C3—C4—H4 | 126.2 | C24—C25—H25 | 119.1 |
Fe1—C4—H4 | 127.6 | C24A—C25A—C20A | 121.9 (3) |
C5A—C4A—C3A | 108.6 (3) | C24A—C25A—H25A | 119.1 |
C5A—C4A—Fe1A | 69.8 (2) | C20A—C25A—H25A | 119.1 |
C3A—C4A—Fe1A | 70.4 (2) | C23—C26—H26A | 109.5 |
C5A—C4A—H4A | 125.7 | C23—C26—H26B | 109.5 |
C3A—C4A—H4A | 125.7 | H26A—C26—H26B | 109.5 |
Fe1A—C4A—H4A | 125.6 | C23—C26—H26C | 109.5 |
C4—C5—C1 | 109.2 (4) | H26A—C26—H26C | 109.5 |
C4—C5—Fe1 | 71.4 (2) | H26B—C26—H26C | 109.5 |
C1—C5—Fe1 | 70.1 (2) | C23A—C26A—H26D | 109.5 |
C4—C5—H5 | 125.4 | C23A—C26A—H26E | 109.5 |
C1—C5—H5 | 125.4 | H26D—C26A—H26E | 109.5 |
Fe1—C5—H5 | 124.7 | C23A—C26A—H26F | 109.5 |
C1A—C5A—C4A | 108.0 (3) | H26D—C26A—H26F | 109.5 |
C1A—C5A—Fe1A | 69.3 (2) | H26E—C26A—H26F | 109.5 |