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A diffraction system has been constructed at the Synchrotron Radiation Centre at Ritsumeikan University, in which a wide-band parallel X-ray beam is produced by reflection from the depth-graded multilayer monochromator. The band width is 600 eV and the monochromator is useful in the photon energy range from 6500 to 7700 eV. In diffraction patterns of an oscillating single crystal recorded using the beam, Bragg reflections appear in an elongated form on an imaging-plate detector and, if the absorption edge of an atom in the crystal is included in the band, a characteristic intensity profile is seen due to anomalous dispersion. As an application of the system, the absolute configuration was determined for a newly synthesized compound, 4-(1-hydroxyethyl)phenylferrocene, C18H18FeO, with an enantiomorphic structure, choosing the Fe atoms as anomalous scatterers. In the intensity profiles of the Friedel pairs of reflections, clear contrast between the pair was observed at the absorption edge, leading unequivocally to the S form. Further possible application of the wide-bandpass parallel beam is discussed.
Supporting information
CCDC references: 233155; 233156
For both compounds, data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992); cell refinement: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992); data reduction: CrystalStructure (Molecular Structure Corporation & Rigaku Corporation, 2001). Program(s) used to solve structure: SIR92 (Altomare et al., 1994) for (I); PATTY in DIRDIF92 (Beurskens et al., 1992) for (II). For both compounds, program(s) used to refine structure: CRYSTALS (Watkin et al., 1996); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: CrystalStructure (Molecular Structure Corporation & Rigaku Corporation, 2001).
Crystal data top
C18H18FeO | F(000) = 1280.0 |
Mr = 306.17 | Dx = 1.407 Mg m−3 |
Monoclinic, C2 | Cu Kα radiation, λ = 1.54178 Å |
Hall symbol: C 2y | Cell parameters from 25 reflections |
a = 29.033 (2) Å | θ = 9.1–15.4° |
b = 5.943 (2) Å | µ = 8.29 mm−1 |
c = 16.753 (2) Å | T = 296 K |
β = 90.562 (7)° | Plate, orange |
V = 2890.5 (11) Å3 | 0.80 × 0.12 × 0.04 mm |
Z = 8 | |
Data collection top
Rigaku AFC5R diffractometer | Rint = 0.035 |
ω–2θ scans | θmax = 70.1° |
Absorption correction: numerical (NUMABS; Higashi, 1999) | h = −2→35 |
Tmin = 0.194, Tmax = 0.718 | k = −7→2 |
4415 measured reflections | l = −20→20 |
4012 independent reflections | 3 standard reflections every 150 reflections |
3411 reflections with F2 > 2.0σ(F2) | intensity decay: 2.7% |
Refinement top
Refinement on F2 | (Δ/σ)max < 0.001 |
R[F2 > 2σ(F2)] = 0.029 | Δρmax = 0.43 e Å−3 |
wR(F2) = 0.066 | Δρmin = −0.49 e Å−3 |
S = 1.00 | Extinction correction: Larson (1970) |
4012 reflections | Extinction coefficient: 19.8 (1) |
398 parameters | Absolute structure: Flack (1983); 920 Friedel pairs |
H-atom parameters constrained | Absolute structure parameter: −0.021 (5) |
w = 1/[0.0002Fo2 + 1.8σ2(Fo) + 0.14]/(4Fo2) | |
Crystal data top
C18H18FeO | V = 2890.5 (11) Å3 |
Mr = 306.17 | Z = 8 |
Monoclinic, C2 | Cu Kα radiation |
a = 29.033 (2) Å | µ = 8.29 mm−1 |
b = 5.943 (2) Å | T = 296 K |
c = 16.753 (2) Å | 0.80 × 0.12 × 0.04 mm |
β = 90.562 (7)° | |
Data collection top
Rigaku AFC5R diffractometer | 3411 reflections with F2 > 2.0σ(F2) |
Absorption correction: numerical (NUMABS; Higashi, 1999) | Rint = 0.035 |
Tmin = 0.194, Tmax = 0.718 | 3 standard reflections every 150 reflections |
4415 measured reflections | intensity decay: 2.7% |
4012 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.029 | H-atom parameters constrained |
wR(F2) = 0.066 | Δρmax = 0.43 e Å−3 |
S = 1.00 | Δρmin = −0.49 e Å−3 |
4012 reflections | Absolute structure: Flack (1983); 920 Friedel pairs |
398 parameters | Absolute structure parameter: −0.021 (5) |
Special details top
Refinement. Refinement using reflections with F2 > −3.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Fe1 | 0.021337 (14) | 0.62363 (19) | 0.72488 (2) | 0.03896 (14) | |
Fe2 | 0.370385 (14) | 0.60971 (19) | 0.97368 (2) | 0.03833 (14) | |
O1 | 0.20576 (7) | 0.1364 (7) | 0.44793 (12) | 0.0619 (8) | |
O2 | 0.23755 (9) | 0.2899 (5) | 0.59523 (13) | 0.0563 (9) | |
C1 | 0.02028 (11) | 0.5039 (7) | 0.61012 (19) | 0.0379 (10) | |
C2 | −0.00165 (12) | 0.3507 (8) | 0.66230 (19) | 0.0470 (11) | |
C3 | −0.03908 (13) | 0.4591 (9) | 0.6994 (2) | 0.0570 (14) | |
C4 | −0.04062 (12) | 0.6815 (9) | 0.6701 (2) | 0.0586 (14) | |
C5 | −0.00414 (11) | 0.7107 (8) | 0.61551 (19) | 0.0475 (11) | |
C6 | 0.08847 (11) | 0.6505 (10) | 0.7592 (2) | 0.0579 (13) | |
C7 | 0.06428 (14) | 0.5115 (8) | 0.8130 (2) | 0.0614 (14) | |
C8 | 0.02828 (12) | 0.6432 (10) | 0.84595 (18) | 0.0582 (13) | |
C9 | 0.03029 (13) | 0.8581 (9) | 0.8129 (2) | 0.0574 (13) | |
C10 | 0.06734 (13) | 0.8649 (8) | 0.7591 (2) | 0.0543 (12) | |
C11 | 0.06068 (11) | 0.4592 (7) | 0.55913 (18) | 0.0372 (9) | |
C12 | 0.09415 (9) | 0.6210 (9) | 0.54547 (17) | 0.0425 (9) | |
C13 | 0.13180 (11) | 0.5736 (9) | 0.49721 (18) | 0.0444 (10) | |
C14 | 0.13688 (11) | 0.3647 (7) | 0.46242 (18) | 0.0392 (10) | |
C15 | 0.10351 (11) | 0.2055 (7) | 0.47566 (19) | 0.0455 (10) | |
C16 | 0.06586 (12) | 0.2503 (7) | 0.52340 (19) | 0.0440 (11) | |
C17 | 0.17855 (12) | 0.3120 (8) | 0.4121 (2) | 0.0500 (12) | |
C18 | 0.16506 (13) | 0.2321 (8) | 0.32924 (19) | 0.0688 (15) | |
C19 | 0.30413 (11) | 0.4959 (7) | 0.95855 (19) | 0.0394 (10) | |
C20 | 0.33142 (11) | 0.3397 (8) | 1.00253 (19) | 0.0455 (11) | |
C21 | 0.34776 (13) | 0.4469 (9) | 1.0726 (2) | 0.0542 (13) | |
C22 | 0.33173 (12) | 0.6682 (9) | 1.0729 (2) | 0.0582 (14) | |
C23 | 0.30471 (10) | 0.7032 (8) | 1.00257 (19) | 0.0481 (11) | |
C24 | 0.40070 (13) | 0.6181 (13) | 0.8658 (2) | 0.0698 (14) | |
C25 | 0.42720 (18) | 0.4907 (10) | 0.9195 (4) | 0.092 (2) | |
C26 | 0.43983 (12) | 0.6385 (16) | 0.9819 (3) | 0.093 (2) | |
C27 | 0.42095 (16) | 0.8452 (11) | 0.9665 (3) | 0.0735 (17) | |
C28 | 0.39720 (14) | 0.8341 (10) | 0.8949 (3) | 0.0650 (15) | |
C29 | 0.28025 (10) | 0.4585 (7) | 0.88146 (18) | 0.0373 (9) | |
C30 | 0.24824 (9) | 0.6159 (9) | 0.85231 (16) | 0.0411 (8) | |
C31 | 0.22519 (10) | 0.5709 (8) | 0.78052 (19) | 0.0443 (11) | |
C32 | 0.23295 (11) | 0.3838 (8) | 0.73678 (19) | 0.0424 (10) | |
C33 | 0.26408 (12) | 0.2279 (8) | 0.7663 (2) | 0.0514 (12) | |
C34 | 0.28733 (12) | 0.2645 (7) | 0.8377 (2) | 0.0490 (12) | |
C35 | 0.20704 (12) | 0.3392 (8) | 0.65892 (19) | 0.0494 (11) | |
C36 | 0.17451 (13) | 0.1428 (11) | 0.6654 (2) | 0.0831 (16) | |
H1 | 0.0079 | 0.1997 | 0.6706 | 0.056* | |
H2 | −0.0589 | 0.3953 | 0.7381 | 0.068* | |
H3 | −0.0621 | 0.7943 | 0.6849 | 0.070* | |
H4 | 0.0033 | 0.8445 | 0.5875 | 0.057* | |
H5 | 0.1142 | 0.606 | 0.7283 | 0.069* | |
H6 | 0.0707 | 0.3585 | 0.8250 | 0.073* | |
H7 | 0.0062 | 0.593 | 0.8834 | 0.070* | |
H8 | 0.0096 | 0.9778 | 0.8238 | 0.069* | |
H9 | 0.0761 | 0.9917 | 0.7284 | 0.065* | |
H10 | 0.09092 | 0.7657 | 0.5688 | 0.051* | |
H11 | 0.1550 | 0.6835 | 0.4886 | 0.053* | |
H12 | 0.1067 | 0.0619 | 0.4514 | 0.055* | |
H13 | 0.0427 | 0.1397 | 0.5313 | 0.053* | |
H14 | 0.1970 | 0.4434 | 0.4071 | 0.060* | |
H15 | 0.1476 | 0.3418 | 0.3010 | 0.083* | |
H16 | 0.1918 | 0.1951 | 0.2995 | 0.083* | |
H17 | 0.1469 | 0.1007 | 0.3364 | 0.083* | |
H18 | 0.21295 | 0.1731 | 0.4905 | 0.074* | |
H19 | 0.3372 | 0.1884 | 0.9875 | 0.054* | |
H20 | 0.3675 | 0.3821 | 1.1118 | 0.065* | |
H21 | 0.3388 | 0.7770 | 1.1126 | 0.070* | |
H22 | 0.2897 | 0.8387 | 0.9872 | 0.058* | |
H23 | 0.3872 | 0.565 | 0.8175 | 0.084* | |
H24 | 0.4364 | 0.338 | 0.9143 | 0.111* | |
H25 | 0.4575 | 0.601 | 1.0281 | 0.112* | |
H26 | 0.4237 | 0.975 | 0.9993 | 0.088* | |
H27 | 0.3803 | 0.953 | 0.8704 | 0.078* | |
H28 | 0.24249 | 0.7494 | 0.8817 | 0.049* | |
H29 | 0.2034 | 0.6768 | 0.7606 | 0.053* | |
H30 | 0.2693 | 0.0929 | 0.7374 | 0.062* | |
H31 | 0.3088 | 0.1566 | 0.8574 | 0.059* | |
H32 | 0.1893 | 0.4689 | 0.6459 | 0.059* | |
H33 | 0.1526 | 0.169 | 0.7061 | 0.100* | |
H34 | 0.1589 | 0.120 | 0.6159 | 0.099* | |
H35 | 0.1922 | 0.013 | 0.6782 | 0.100* | |
H36 | 0.25023 | 0.3952 | 0.5891 | 0.067* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Fe1 | 0.0310 (2) | 0.0526 (4) | 0.0333 (2) | −0.0008 (4) | 0.00065 (17) | −0.0033 (4) |
Fe2 | 0.0283 (2) | 0.0525 (4) | 0.0343 (2) | −0.0017 (4) | 0.00271 (16) | 0.0005 (4) |
O1 | 0.0534 (13) | 0.088 (3) | 0.0446 (12) | 0.0256 (19) | −0.0082 (10) | −0.0167 (18) |
O2 | 0.0592 (16) | 0.069 (2) | 0.0408 (13) | −0.0140 (15) | −0.0023 (12) | −0.0011 (13) |
C1 | 0.0345 (16) | 0.047 (3) | 0.0326 (16) | 0.0005 (17) | −0.0020 (13) | −0.0041 (16) |
C2 | 0.0464 (19) | 0.050 (3) | 0.0452 (19) | −0.011 (2) | −0.0001 (15) | −0.004 (2) |
C3 | 0.0407 (19) | 0.085 (4) | 0.046 (2) | −0.023 (2) | 0.0078 (16) | −0.011 (2) |
C4 | 0.0307 (16) | 0.095 (5) | 0.050 (2) | 0.009 (2) | −0.0034 (15) | −0.006 (2) |
C5 | 0.0405 (17) | 0.063 (3) | 0.0387 (17) | 0.004 (2) | −0.0047 (14) | 0.0006 (19) |
C6 | 0.0340 (15) | 0.089 (5) | 0.0509 (19) | 0.003 (2) | −0.0086 (14) | −0.021 (3) |
C7 | 0.066 (2) | 0.069 (4) | 0.049 (2) | 0.015 (2) | −0.0225 (19) | −0.005 (2) |
C8 | 0.061 (2) | 0.082 (4) | 0.0320 (15) | 0.003 (3) | 0.0006 (14) | −0.006 (2) |
C9 | 0.052 (2) | 0.070 (4) | 0.050 (2) | 0.007 (2) | −0.0049 (17) | −0.022 (2) |
C10 | 0.049 (2) | 0.060 (3) | 0.055 (2) | −0.015 (2) | −0.0034 (17) | −0.013 (2) |
C11 | 0.0378 (16) | 0.046 (3) | 0.0279 (14) | 0.0005 (17) | −0.0014 (12) | 0.0003 (16) |
C12 | 0.0447 (15) | 0.036 (2) | 0.0473 (16) | 0.003 (2) | 0.0070 (13) | −0.003 (2) |
C13 | 0.0422 (15) | 0.047 (3) | 0.0446 (16) | −0.008 (2) | 0.0069 (13) | 0.003 (2) |
C14 | 0.0386 (16) | 0.046 (3) | 0.0330 (15) | 0.0067 (18) | 0.0007 (13) | −0.0030 (18) |
C15 | 0.0504 (19) | 0.045 (3) | 0.0410 (17) | 0.004 (2) | 0.0024 (15) | −0.0070 (18) |
C16 | 0.0418 (18) | 0.048 (3) | 0.0422 (18) | −0.0080 (18) | 0.0028 (15) | −0.0009 (18) |
C17 | 0.0438 (19) | 0.064 (3) | 0.0417 (19) | 0.006 (2) | 0.0021 (15) | −0.003 (2) |
C18 | 0.057 (2) | 0.114 (5) | 0.0364 (18) | 0.014 (3) | 0.0027 (16) | −0.009 (2) |
C19 | 0.0287 (15) | 0.054 (3) | 0.0356 (16) | −0.0026 (16) | 0.0057 (13) | 0.0005 (18) |
C20 | 0.0412 (17) | 0.053 (3) | 0.0419 (18) | −0.0046 (19) | −0.0019 (15) | 0.0088 (19) |
C21 | 0.045 (2) | 0.083 (4) | 0.0346 (18) | −0.010 (2) | −0.0027 (15) | 0.009 (2) |
C22 | 0.0416 (18) | 0.098 (5) | 0.0350 (16) | −0.005 (2) | 0.0075 (14) | −0.014 (2) |
C23 | 0.0318 (15) | 0.068 (3) | 0.0451 (18) | 0.0048 (18) | 0.0093 (14) | −0.013 (2) |
C24 | 0.061 (2) | 0.101 (4) | 0.0479 (19) | −0.025 (4) | 0.0251 (17) | −0.007 (4) |
C25 | 0.074 (3) | 0.061 (4) | 0.142 (5) | 0.022 (3) | 0.074 (4) | 0.018 (4) |
C26 | 0.0265 (15) | 0.162 (7) | 0.091 (3) | −0.004 (4) | −0.0006 (18) | 0.041 (5) |
C27 | 0.068 (3) | 0.091 (5) | 0.062 (3) | −0.038 (3) | 0.007 (2) | 0.002 (3) |
C28 | 0.053 (2) | 0.078 (4) | 0.064 (3) | 0.004 (3) | 0.018 (2) | 0.023 (3) |
C29 | 0.0297 (14) | 0.048 (3) | 0.0339 (16) | −0.0032 (16) | 0.0020 (12) | 0.0028 (17) |
C30 | 0.0398 (14) | 0.041 (2) | 0.0431 (15) | 0.004 (2) | 0.0038 (12) | 0.001 (2) |
C31 | 0.0333 (14) | 0.053 (3) | 0.0469 (16) | 0.002 (2) | −0.0013 (12) | 0.014 (2) |
C32 | 0.0352 (16) | 0.056 (3) | 0.0359 (16) | −0.0046 (19) | −0.0014 (13) | 0.0092 (19) |
C33 | 0.052 (2) | 0.055 (3) | 0.0469 (19) | 0.008 (2) | −0.0095 (16) | −0.007 (2) |
C34 | 0.0480 (19) | 0.051 (3) | 0.048 (2) | 0.0147 (19) | −0.0122 (16) | −0.0021 (19) |
C35 | 0.0407 (17) | 0.069 (3) | 0.0381 (18) | −0.003 (2) | −0.0062 (14) | 0.008 (2) |
C36 | 0.069 (2) | 0.123 (5) | 0.057 (2) | −0.047 (4) | −0.0199 (18) | 0.024 (3) |
Geometric parameters (Å, º) top
Fe1—C1 | 2.050 (3) | C24—C28 | 1.377 (8) |
Fe1—C2 | 2.040 (4) | C25—C26 | 1.411 (8) |
Fe1—C3 | 2.050 (4) | C26—C27 | 1.369 (9) |
Fe1—C4 | 2.040 (4) | C27—C28 | 1.379 (6) |
Fe1—C5 | 2.036 (3) | C29—C30 | 1.403 (5) |
Fe1—C6 | 2.033 (3) | C29—C34 | 1.382 (5) |
Fe1—C7 | 2.035 (4) | C30—C31 | 1.396 (4) |
Fe1—C8 | 2.040 (3) | C31—C32 | 1.352 (6) |
Fe1—C9 | 2.044 (4) | C32—C33 | 1.383 (5) |
Fe1—C10 | 2.038 (4) | C32—C35 | 1.523 (4) |
Fe2—C19 | 2.052 (3) | C33—C34 | 1.385 (4) |
Fe2—C20 | 2.025 (4) | C35—C36 | 1.506 (6) |
Fe2—C21 | 2.033 (4) | O1—H18 | 0.77 |
Fe2—C22 | 2.044 (3) | O2—H36 | 0.73 |
Fe2—C23 | 2.049 (3) | C2—H1 | 0.95 |
Fe2—C24 | 2.018 (3) | C3—H2 | 0.95 |
Fe2—C25 | 2.019 (4) | C4—H3 | 0.95 |
Fe2—C26 | 2.027 (4) | C5—H4 | 0.95 |
Fe2—C27 | 2.033 (5) | C6—H5 | 0.95 |
Fe2—C28 | 2.036 (4) | C7—H6 | 0.95 |
O1—C17 | 1.437 (5) | C8—H7 | 0.95 |
O2—C35 | 1.424 (4) | C9—H8 | 0.95 |
C1—C2 | 1.418 (5) | C10—H9 | 0.95 |
C1—C5 | 1.422 (5) | C12—H10 | 0.95 |
C1—C11 | 1.482 (4) | C13—H11 | 0.95 |
C2—C3 | 1.412 (5) | C15—H12 | 0.95 |
C3—C4 | 1.410 (6) | C16—H13 | 0.95 |
C4—C5 | 1.417 (5) | C17—H14 | 0.95 |
C6—C7 | 1.414 (6) | C18—H15 | 0.95 |
C6—C10 | 1.414 (7) | C18—H16 | 0.95 |
C7—C8 | 1.422 (6) | C18—H17 | 0.95 |
C8—C9 | 1.394 (7) | C20—H19 | 0.95 |
C9—C10 | 1.410 (5) | C21—H20 | 0.95 |
C11—C12 | 1.388 (5) | C22—H21 | 0.95 |
C11—C16 | 1.387 (5) | C23—H22 | 0.95 |
C12—C13 | 1.395 (4) | C24—H23 | 0.95 |
C13—C14 | 1.380 (6) | C25—H24 | 0.95 |
C14—C15 | 1.374 (5) | C26—H25 | 0.95 |
C14—C17 | 1.514 (4) | C27—H26 | 0.95 |
C15—C16 | 1.387 (4) | C28—H27 | 0.95 |
C17—C18 | 1.515 (4) | C30—H28 | 0.95 |
C19—C20 | 1.422 (5) | C31—H29 | 0.95 |
C19—C23 | 1.436 (5) | C33—H30 | 0.95 |
C19—C29 | 1.477 (4) | C34—H31 | 0.95 |
C20—C21 | 1.413 (5) | C35—H32 | 0.95 |
C21—C22 | 1.395 (6) | C36—H33 | 0.95 |
C22—C23 | 1.424 (5) | C36—H34 | 0.95 |
C24—C25 | 1.400 (7) | C36—H35 | 0.95 |
| | | |
C1—Fe1—C2 | 40.56 (14) | Fe2—C19—C20 | 68.6 (2) |
C1—Fe1—C3 | 68.52 (14) | Fe2—C19—C23 | 69.37 (19) |
C2—Fe1—C3 | 40.41 (16) | C20—C19—C23 | 106.9 (3) |
C1—Fe1—C4 | 68.39 (14) | Fe2—C19—C29 | 126.1 (2) |
C2—Fe1—C4 | 67.68 (18) | C20—C19—C29 | 127.5 (4) |
C3—Fe1—C4 | 40.32 (17) | C23—C19—C29 | 125.6 (3) |
C1—Fe1—C5 | 40.73 (14) | Fe2—C20—C19 | 70.6 (2) |
C2—Fe1—C5 | 68.00 (17) | Fe2—C20—C21 | 69.9 (2) |
C3—Fe1—C5 | 68.34 (16) | C19—C20—C21 | 108.5 (4) |
C4—Fe1—C5 | 40.68 (13) | Fe2—C21—C20 | 69.3 (2) |
C1—Fe1—C6 | 107.34 (14) | Fe2—C21—C22 | 70.4 (2) |
C2—Fe1—C6 | 121.05 (19) | C20—C21—C22 | 108.6 (4) |
C3—Fe1—C6 | 155.9 (2) | Fe2—C22—C21 | 69.6 (2) |
C4—Fe1—C6 | 162.3 (2) | Fe2—C22—C23 | 69.83 (18) |
C5—Fe1—C6 | 124.98 (15) | C21—C22—C23 | 108.4 (4) |
C1—Fe1—C7 | 124.75 (16) | Fe2—C23—C19 | 69.64 (19) |
C2—Fe1—C7 | 107.91 (18) | Fe2—C23—C22 | 69.45 (19) |
C3—Fe1—C7 | 120.81 (19) | C19—C23—C22 | 107.6 (4) |
C4—Fe1—C7 | 155.86 (18) | Fe2—C24—C25 | 69.7 (2) |
C5—Fe1—C7 | 161.90 (15) | Fe2—C24—C28 | 70.8 (2) |
C1—Fe1—C8 | 162.3 (2) | C25—C24—C28 | 108.6 (5) |
C2—Fe1—C8 | 125.8 (2) | Fe2—C25—C24 | 69.7 (2) |
C3—Fe1—C8 | 108.10 (16) | Fe2—C25—C26 | 69.9 (2) |
C4—Fe1—C8 | 121.04 (15) | C24—C25—C26 | 106.0 (6) |
C5—Fe1—C8 | 155.78 (18) | Fe2—C26—C25 | 69.3 (3) |
C1—Fe1—C9 | 156.07 (18) | Fe2—C26—C27 | 70.5 (3) |
C2—Fe1—C9 | 162.11 (16) | C25—C26—C27 | 108.6 (5) |
C3—Fe1—C9 | 125.33 (17) | Fe2—C27—C26 | 70.1 (3) |
C4—Fe1—C9 | 108.36 (18) | Fe2—C27—C28 | 70.3 (3) |
C5—Fe1—C9 | 121.2 (2) | C26—C27—C28 | 108.4 (5) |
C1—Fe1—C10 | 120.80 (14) | Fe2—C28—C24 | 69.4 (3) |
C2—Fe1—C10 | 156.10 (15) | Fe2—C28—C27 | 70.0 (3) |
C3—Fe1—C10 | 162.1 (2) | C24—C28—C27 | 108.3 (5) |
C4—Fe1—C10 | 125.5 (2) | C19—C29—C30 | 120.5 (3) |
C5—Fe1—C10 | 107.81 (18) | C19—C29—C34 | 121.2 (3) |
C6—Fe1—C7 | 40.68 (16) | C30—C29—C34 | 118.2 (3) |
C6—Fe1—C8 | 68.23 (14) | C29—C30—C31 | 118.8 (4) |
C7—Fe1—C8 | 40.85 (16) | C30—C31—C32 | 122.9 (4) |
C6—Fe1—C9 | 68.13 (17) | C31—C32—C33 | 118.0 (3) |
C7—Fe1—C9 | 68.11 (18) | C31—C32—C35 | 121.6 (4) |
C8—Fe1—C9 | 39.91 (19) | C33—C32—C35 | 120.4 (4) |
C6—Fe1—C10 | 40.65 (19) | C32—C33—C34 | 121.0 (4) |
C7—Fe1—C10 | 68.34 (19) | C29—C34—C33 | 121.0 (4) |
C8—Fe1—C10 | 67.78 (18) | O2—C35—C32 | 111.8 (3) |
C9—Fe1—C10 | 40.42 (14) | O2—C35—C36 | 106.8 (4) |
C19—Fe2—C20 | 40.81 (14) | C32—C35—C36 | 112.2 (3) |
C19—Fe2—C21 | 68.52 (14) | C17—O1—H18 | 108.8 |
C20—Fe2—C21 | 40.75 (15) | C35—O2—H36 | 104.3 |
C19—Fe2—C22 | 68.59 (14) | Fe1—C2—H1 | 125.6 |
C20—Fe2—C22 | 68.17 (18) | C1—C2—H1 | 124.4 |
C21—Fe2—C22 | 40.03 (17) | C3—C2—H1 | 126.3 |
C19—Fe2—C23 | 40.99 (14) | Fe1—C3—H2 | 124.8 |
C20—Fe2—C23 | 68.59 (18) | C2—C3—H2 | 126.3 |
C21—Fe2—C23 | 68.15 (16) | C4—C3—H2 | 126.5 |
C22—Fe2—C23 | 40.72 (13) | Fe1—C4—H3 | 125.4 |
C19—Fe2—C24 | 108.30 (16) | C3—C4—H3 | 126.2 |
C20—Fe2—C24 | 118.9 (2) | C5—C4—H3 | 125.3 |
C21—Fe2—C24 | 152.7 (3) | Fe1—C5—H4 | 125.1 |
C22—Fe2—C24 | 166.3 (3) | C1—C5—H4 | 125.2 |
C23—Fe2—C24 | 128.31 (18) | C4—C5—H4 | 126.7 |
C19—Fe2—C25 | 126.7 (2) | Fe1—C6—H5 | 125.5 |
C20—Fe2—C25 | 106.9 (2) | C7—C6—H5 | 125.7 |
C21—Fe2—C25 | 118.1 (2) | C10—C6—H5 | 126.3 |
C22—Fe2—C25 | 152.0 (2) | Fe1—C7—H6 | 125.8 |
C23—Fe2—C25 | 165.4 (2) | C6—C7—H6 | 126.7 |
C19—Fe2—C26 | 165.2 (3) | C8—C7—H6 | 126.0 |
C20—Fe2—C26 | 127.5 (3) | Fe1—C8—H7 | 125.3 |
C21—Fe2—C26 | 108.32 (19) | C7—C8—H7 | 126.2 |
C22—Fe2—C26 | 119.0 (2) | C9—C8—H7 | 125.4 |
C23—Fe2—C26 | 152.7 (3) | Fe1—C9—H8 | 124.9 |
C19—Fe2—C27 | 153.7 (2) | C8—C9—H8 | 125.5 |
C20—Fe2—C27 | 164.88 (19) | C10—C9—H8 | 126.1 |
C21—Fe2—C27 | 127.96 (17) | Fe1—C10—H9 | 125.8 |
C22—Fe2—C27 | 109.48 (19) | C6—C10—H9 | 126.6 |
C23—Fe2—C27 | 120.1 (2) | C9—C10—H9 | 125.5 |
C19—Fe2—C28 | 119.98 (16) | C11—C12—H10 | 119.2 |
C20—Fe2—C28 | 153.11 (17) | C13—C12—H10 | 120.2 |
C21—Fe2—C28 | 165.6 (2) | C12—C13—H11 | 120.6 |
C22—Fe2—C28 | 129.2 (2) | C14—C13—H11 | 118.4 |
C23—Fe2—C28 | 109.77 (18) | C14—C15—H12 | 118.6 |
C24—Fe2—C25 | 40.6 (2) | C16—C15—H12 | 120.0 |
C24—Fe2—C26 | 67.42 (18) | C11—C16—H13 | 118.7 |
C25—Fe2—C26 | 40.8 (2) | C15—C16—H13 | 120.6 |
C24—Fe2—C27 | 67.0 (2) | O1—C17—H14 | 109.0 |
C25—Fe2—C27 | 67.7 (2) | C14—C17—H14 | 109.5 |
C26—Fe2—C27 | 39.4 (3) | C18—C17—H14 | 108.4 |
C24—Fe2—C28 | 39.7 (2) | C17—C18—H15 | 111.9 |
C25—Fe2—C28 | 67.6 (2) | C17—C18—H16 | 110.3 |
C26—Fe2—C28 | 66.6 (2) | H15—C18—H16 | 109.4 |
C27—Fe2—C28 | 39.63 (17) | C17—C18—H17 | 106.3 |
Fe1—C1—C2 | 69.3 (2) | H15—C18—H17 | 109.5 |
Fe1—C1—C5 | 69.1 (2) | H16—C18—H17 | 109.4 |
C2—C1—C5 | 106.8 (3) | Fe2—C20—H19 | 125.9 |
Fe1—C1—C11 | 126.7 (2) | C19—C20—H19 | 125.5 |
C2—C1—C11 | 127.1 (4) | C21—C20—H19 | 126.0 |
C5—C1—C11 | 126.1 (3) | Fe2—C21—H20 | 124.0 |
Fe1—C2—C1 | 70.1 (2) | C20—C21—H20 | 126.0 |
Fe1—C2—C3 | 70.2 (2) | C22—C21—H20 | 125.3 |
C1—C2—C3 | 109.3 (4) | Fe2—C22—H21 | 124.8 |
Fe1—C3—C2 | 69.4 (2) | C21—C22—H21 | 125.1 |
Fe1—C3—C4 | 69.5 (2) | C23—C22—H21 | 126.4 |
C2—C3—C4 | 107.3 (4) | Fe2—C23—H22 | 126.2 |
Fe1—C4—C3 | 70.2 (2) | C19—C23—H22 | 125.8 |
Fe1—C4—C5 | 69.5 (2) | C22—C23—H22 | 126.6 |
C3—C4—C5 | 108.5 (4) | Fe2—C24—H23 | 125.0 |
Fe1—C5—C1 | 70.2 (2) | C25—C24—H23 | 126.0 |
Fe1—C5—C4 | 69.8 (2) | C28—C24—H23 | 125.4 |
C1—C5—C4 | 108.1 (4) | Fe2—C25—H24 | 127.5 |
Fe1—C6—C7 | 69.7 (2) | C24—C25—H24 | 127.7 |
Fe1—C6—C10 | 69.9 (2) | C26—C25—H24 | 126.2 |
C7—C6—C10 | 108.0 (4) | Fe2—C26—H25 | 124.2 |
Fe1—C7—C6 | 69.6 (2) | C25—C26—H25 | 126.2 |
Fe1—C7—C8 | 69.8 (2) | C27—C26—H25 | 125.1 |
C6—C7—C8 | 107.3 (4) | Fe2—C27—H26 | 125.6 |
Fe1—C8—C7 | 69.39 (19) | C26—C27—H26 | 126.1 |
Fe1—C8—C9 | 70.2 (2) | C28—C27—H26 | 125.4 |
C7—C8—C9 | 108.4 (4) | Fe2—C28—H27 | 124.6 |
Fe1—C9—C8 | 69.9 (3) | C24—C28—H27 | 125.4 |
Fe1—C9—C10 | 69.6 (2) | C27—C28—H27 | 126.2 |
C8—C9—C10 | 108.4 (4) | C29—C30—H28 | 119.7 |
Fe1—C10—C6 | 69.5 (2) | C31—C30—H28 | 121.5 |
Fe1—C10—C9 | 70.0 (2) | C30—C31—H29 | 119.1 |
C6—C10—C9 | 107.9 (4) | C32—C31—H29 | 117.9 |
C1—C11—C12 | 122.0 (4) | C32—C33—H30 | 119.4 |
C1—C11—C16 | 120.0 (3) | C34—C33—H30 | 119.6 |
C12—C11—C16 | 118.0 (3) | C29—C34—H31 | 118.6 |
C11—C12—C13 | 120.6 (4) | C33—C34—H31 | 120.4 |
C12—C13—C14 | 120.9 (4) | O2—C35—H32 | 109.5 |
C13—C14—C15 | 118.2 (3) | C32—C35—H32 | 108.5 |
C13—C14—C17 | 120.7 (4) | C36—C35—H32 | 107.9 |
C15—C14—C17 | 121.1 (4) | C35—C36—H33 | 110.5 |
C14—C15—C16 | 121.5 (4) | C35—C36—H34 | 110.1 |
C11—C16—C15 | 120.7 (4) | H33—C36—H34 | 109.5 |
O1—C17—C14 | 110.9 (3) | C35—C36—H35 | 108.1 |
O1—C17—C18 | 106.9 (3) | H33—C36—H35 | 109.4 |
C14—C17—C18 | 112.0 (3) | H34—C36—H35 | 109.2 |
| | | |
C2—Fe1—C1—C2 | 0.0 (2) | C19—Fe2—C22—C23 | −38.1 (2) |
C2—Fe1—C1—C5 | 118.3 (3) | C20—Fe2—C22—C21 | 37.6 (2) |
C2—Fe1—C1—C11 | −121.5 (4) | C20—Fe2—C22—C23 | −82.1 (2) |
C3—Fe1—C1—C2 | −37.0 (2) | C21—Fe2—C22—C21 | 0.0 (3) |
C3—Fe1—C1—C5 | 81.3 (2) | C21—Fe2—C22—C23 | −119.7 (3) |
C3—Fe1—C1—C11 | −158.5 (3) | C23—Fe2—C22—C21 | 119.7 (3) |
C4—Fe1—C1—C2 | −80.5 (2) | C23—Fe2—C22—C23 | 0.0 (2) |
C4—Fe1—C1—C5 | 37.8 (2) | C24—Fe2—C22—C21 | 161.1 (7) |
C4—Fe1—C1—C11 | 158.0 (3) | C24—Fe2—C22—C23 | 41.3 (8) |
C5—Fe1—C1—C2 | −118.3 (3) | C25—Fe2—C22—C21 | −47.4 (8) |
C5—Fe1—C1—C5 | 0.0 (2) | C25—Fe2—C22—C23 | −167.2 (8) |
C5—Fe1—C1—C11 | 120.2 (4) | C26—Fe2—C22—C21 | −84.2 (4) |
C6—Fe1—C1—C2 | 117.8 (3) | C26—Fe2—C22—C23 | 156.1 (4) |
C6—Fe1—C1—C5 | −123.9 (3) | C27—Fe2—C22—C21 | −126.4 (4) |
C6—Fe1—C1—C11 | −3.7 (4) | C27—Fe2—C22—C23 | 113.9 (3) |
C7—Fe1—C1—C2 | 76.4 (3) | C28—Fe2—C22—C21 | −166.4 (4) |
C7—Fe1—C1—C5 | −165.3 (3) | C28—Fe2—C22—C23 | 73.8 (4) |
C7—Fe1—C1—C11 | −45.1 (5) | C19—Fe2—C23—C19 | 0.0 (2) |
C8—Fe1—C1—C2 | 45.2 (9) | C19—Fe2—C23—C22 | 118.9 (3) |
C8—Fe1—C1—C5 | 163.7 (4) | C20—Fe2—C23—C19 | −38.0 (2) |
C8—Fe1—C1—C11 | −76.2 (6) | C20—Fe2—C23—C22 | 81.0 (2) |
C9—Fe1—C1—C2 | −167.2 (3) | C21—Fe2—C23—C19 | −82.0 (2) |
C9—Fe1—C1—C5 | −48.9 (7) | C21—Fe2—C23—C22 | 37.0 (2) |
C9—Fe1—C1—C11 | 71.3 (8) | C22—Fe2—C23—C19 | −118.9 (3) |
C10—Fe1—C1—C2 | 160.1 (3) | C22—Fe2—C23—C22 | 0.0 (2) |
C10—Fe1—C1—C5 | −81.6 (3) | C24—Fe2—C23—C19 | 72.6 (4) |
C10—Fe1—C1—C11 | 38.6 (5) | C24—Fe2—C23—C22 | −168.5 (4) |
C1—Fe1—C2—C1 | 0.0 (2) | C25—Fe2—C23—C19 | 36.7 (10) |
C1—Fe1—C2—C3 | −120.3 (3) | C25—Fe2—C23—C22 | 155.6 (8) |
C3—Fe1—C2—C1 | 120.3 (3) | C26—Fe2—C23—C19 | −169.7 (9) |
C3—Fe1—C2—C3 | 0.0 (3) | C26—Fe2—C23—C22 | −50.8 (8) |
C4—Fe1—C2—C1 | 82.4 (2) | C27—Fe2—C23—C19 | 155.8 (4) |
C4—Fe1—C2—C3 | −37.9 (2) | C27—Fe2—C23—C22 | −85.3 (4) |
C5—Fe1—C2—C1 | 38.3 (2) | C28—Fe2—C23—C19 | 113.3 (3) |
C5—Fe1—C2—C3 | −82.0 (3) | C28—Fe2—C23—C22 | −127.7 (3) |
C6—Fe1—C2—C1 | −80.3 (3) | C19—Fe2—C24—C25 | −125.6 (3) |
C6—Fe1—C2—C3 | 159.4 (3) | C19—Fe2—C24—C28 | 115.2 (3) |
C7—Fe1—C2—C1 | −122.9 (3) | C20—Fe2—C24—C25 | −82.3 (4) |
C7—Fe1—C2—C3 | 116.8 (3) | C20—Fe2—C24—C28 | 158.5 (3) |
C8—Fe1—C2—C1 | −164.6 (3) | C21—Fe2—C24—C25 | −47.1 (7) |
C8—Fe1—C2—C3 | 75.1 (4) | C21—Fe2—C24—C28 | −166.4 (6) |
C9—Fe1—C2—C1 | 163.0 (9) | C22—Fe2—C24—C25 | 159.8 (6) |
C9—Fe1—C2—C3 | 42.7 (9) | C22—Fe2—C24—C28 | 40.7 (7) |
C10—Fe1—C2—C1 | −46.1 (7) | C23—Fe2—C24—C25 | −166.8 (4) |
C10—Fe1—C2—C3 | −166.4 (7) | C23—Fe2—C24—C28 | 73.9 (4) |
C1—Fe1—C3—C2 | 37.1 (2) | C25—Fe2—C24—C25 | 0.0 (4) |
C1—Fe1—C3—C4 | −81.5 (3) | C25—Fe2—C24—C28 | −119.2 (5) |
C2—Fe1—C3—C2 | 0.0 (2) | C26—Fe2—C24—C25 | 39.2 (3) |
C2—Fe1—C3—C4 | −118.6 (4) | C26—Fe2—C24—C28 | −80.0 (3) |
C4—Fe1—C3—C2 | 118.6 (4) | C27—Fe2—C24—C25 | 82.1 (4) |
C4—Fe1—C3—C4 | 0.0 (3) | C27—Fe2—C24—C28 | −37.1 (3) |
C5—Fe1—C3—C2 | 81.1 (3) | C28—Fe2—C24—C25 | 119.2 (4) |
C5—Fe1—C3—C4 | −37.5 (2) | C28—Fe2—C24—C28 | 0.0 (3) |
C6—Fe1—C3—C2 | −47.4 (7) | C19—Fe2—C25—C24 | 74.4 (4) |
C6—Fe1—C3—C4 | −166.1 (3) | C19—Fe2—C25—C26 | −168.9 (4) |
C7—Fe1—C3—C2 | −81.5 (3) | C20—Fe2—C25—C24 | 114.9 (3) |
C7—Fe1—C3—C4 | 159.9 (3) | C20—Fe2—C25—C26 | −128.4 (4) |
C8—Fe1—C3—C2 | −124.4 (3) | C21—Fe2—C25—C24 | 157.6 (4) |
C8—Fe1—C3—C4 | 117.0 (3) | C21—Fe2—C25—C26 | −85.8 (4) |
C9—Fe1—C3—C2 | −165.2 (4) | C22—Fe2—C25—C24 | −170.0 (6) |
C9—Fe1—C3—C4 | 76.2 (4) | C22—Fe2—C25—C26 | −53.3 (7) |
C10—Fe1—C3—C2 | 161.9 (4) | C23—Fe2—C25—C24 | 45.0 (10) |
C10—Fe1—C3—C4 | 43.4 (5) | C23—Fe2—C25—C26 | 161.9 (8) |
C1—Fe1—C4—C3 | 81.8 (3) | C24—Fe2—C25—C24 | 0.0 (3) |
C1—Fe1—C4—C5 | −37.9 (2) | C24—Fe2—C25—C26 | 116.7 (5) |
C2—Fe1—C4—C3 | 38.0 (2) | C26—Fe2—C25—C24 | −116.7 (5) |
C2—Fe1—C4—C5 | −81.7 (2) | C26—Fe2—C25—C26 | 0.0 (4) |
C3—Fe1—C4—C3 | 0.0 (3) | C27—Fe2—C25—C24 | −80.1 (3) |
C3—Fe1—C4—C5 | −119.7 (3) | C27—Fe2—C25—C26 | 36.6 (3) |
C5—Fe1—C4—C3 | 119.7 (3) | C28—Fe2—C25—C24 | −37.1 (3) |
C5—Fe1—C4—C5 | 0.0 (2) | C28—Fe2—C25—C26 | 79.6 (4) |
C6—Fe1—C4—C3 | 161.1 (9) | C19—Fe2—C26—C25 | 37.4 (10) |
C6—Fe1—C4—C5 | 41.4 (9) | C19—Fe2—C26—C27 | 156.9 (7) |
C7—Fe1—C4—C3 | −46.1 (7) | C20—Fe2—C26—C25 | 70.9 (4) |
C7—Fe1—C4—C5 | −165.8 (7) | C20—Fe2—C26—C27 | −169.4 (4) |
C8—Fe1—C4—C3 | −81.4 (3) | C21—Fe2—C26—C25 | 112.1 (4) |
C8—Fe1—C4—C5 | 158.8 (3) | C21—Fe2—C26—C27 | −128.2 (4) |
C9—Fe1—C4—C3 | −123.4 (3) | C22—Fe2—C26—C25 | 154.5 (4) |
C9—Fe1—C4—C5 | 116.9 (3) | C22—Fe2—C26—C27 | −85.8 (4) |
C10—Fe1—C4—C3 | −165.0 (4) | C23—Fe2—C26—C25 | −170.2 (6) |
C10—Fe1—C4—C5 | 75.3 (4) | C23—Fe2—C26—C27 | −50.5 (7) |
C1—Fe1—C5—C1 | 0.0 (2) | C24—Fe2—C26—C25 | −39.0 (3) |
C1—Fe1—C5—C4 | 119.0 (3) | C24—Fe2—C26—C27 | 80.7 (4) |
C2—Fe1—C5—C1 | −38.1 (2) | C25—Fe2—C26—C25 | 0.0 (4) |
C2—Fe1—C5—C4 | 80.9 (3) | C25—Fe2—C26—C27 | 119.7 (5) |
C3—Fe1—C5—C1 | −81.8 (2) | C27—Fe2—C26—C25 | −119.7 (5) |
C3—Fe1—C5—C4 | 37.2 (2) | C27—Fe2—C26—C27 | 0.0 (3) |
C4—Fe1—C5—C1 | −119.0 (3) | C28—Fe2—C26—C25 | −82.3 (4) |
C4—Fe1—C5—C4 | 0.0 (3) | C28—Fe2—C26—C27 | 37.4 (3) |
C6—Fe1—C5—C1 | 75.2 (3) | C19—Fe2—C27—C26 | −166.8 (6) |
C6—Fe1—C5—C4 | −165.8 (4) | C19—Fe2—C27—C28 | −47.7 (7) |
C7—Fe1—C5—C1 | 42.2 (9) | C20—Fe2—C27—C26 | 33.9 (9) |
C7—Fe1—C5—C4 | 161.2 (9) | C20—Fe2—C27—C28 | 153.0 (6) |
C8—Fe1—C5—C1 | −167.9 (7) | C21—Fe2—C27—C26 | 71.2 (5) |
C8—Fe1—C5—C4 | −48.9 (7) | C21—Fe2—C27—C28 | −169.6 (4) |
C9—Fe1—C5—C1 | 159.1 (3) | C22—Fe2—C27—C26 | 112.3 (4) |
C9—Fe1—C5—C4 | −81.9 (3) | C22—Fe2—C27—C28 | −128.6 (3) |
C10—Fe1—C5—C1 | 116.8 (3) | C23—Fe2—C27—C26 | 155.9 (4) |
C10—Fe1—C5—C4 | −124.2 (3) | C23—Fe2—C27—C28 | −85.0 (4) |
C1—Fe1—C6—C7 | −123.6 (3) | C24—Fe2—C27—C26 | −82.0 (4) |
C1—Fe1—C6—C10 | 117.4 (3) | C24—Fe2—C27—C28 | 37.2 (3) |
C2—Fe1—C6—C7 | −81.4 (3) | C25—Fe2—C27—C26 | −37.8 (4) |
C2—Fe1—C6—C10 | 159.5 (3) | C25—Fe2—C27—C28 | 81.3 (3) |
C3—Fe1—C6—C7 | −47.5 (7) | C26—Fe2—C27—C26 | 0.0 (4) |
C3—Fe1—C6—C10 | −166.5 (3) | C26—Fe2—C27—C28 | 119.1 (5) |
C4—Fe1—C6—C7 | 163.3 (9) | C28—Fe2—C27—C26 | −119.1 (5) |
C4—Fe1—C6—C10 | 44.1 (6) | C28—Fe2—C27—C28 | 0.0 (3) |
C5—Fe1—C6—C7 | −164.9 (3) | C19—Fe2—C28—C24 | −82.7 (4) |
C5—Fe1—C6—C10 | 76.0 (3) | C19—Fe2—C28—C27 | 157.7 (3) |
C7—Fe1—C6—C7 | 0.0 (3) | C20—Fe2—C28—C24 | −45.3 (6) |
C7—Fe1—C6—C10 | −119.1 (4) | C20—Fe2—C28—C27 | −164.9 (6) |
C8—Fe1—C6—C7 | 38.3 (2) | C21—Fe2—C28—C24 | 154.1 (5) |
C8—Fe1—C6—C10 | −80.8 (3) | C21—Fe2—C28—C27 | 34.5 (7) |
C9—Fe1—C6—C7 | 81.4 (3) | C22—Fe2—C28—C24 | −168.48 (18) |
C9—Fe1—C6—C10 | −37.7 (2) | C22—Fe2—C28—C27 | 71.9 (4) |
C10—Fe1—C6—C7 | 119.1 (4) | C23—Fe2—C28—C24 | −126.8 (3) |
C10—Fe1—C6—C10 | 0.0 (3) | C23—Fe2—C28—C27 | 113.7 (3) |
C1—Fe1—C7—C6 | 75.5 (3) | C24—Fe2—C28—C24 | 0.0 (3) |
C1—Fe1—C7—C8 | −166.1 (3) | C24—Fe2—C28—C27 | −119.6 (4) |
C2—Fe1—C7—C6 | 117.1 (3) | C25—Fe2—C28—C24 | 37.9 (3) |
C2—Fe1—C7—C8 | −124.5 (3) | C25—Fe2—C28—C27 | −81.7 (4) |
C3—Fe1—C7—C6 | 159.5 (4) | C26—Fe2—C28—C24 | 82.4 (4) |
C3—Fe1—C7—C8 | −82.1 (4) | C26—Fe2—C28—C27 | −37.2 (3) |
C4—Fe1—C7—C6 | −167.6 (7) | C27—Fe2—C28—C24 | 119.6 (4) |
C4—Fe1—C7—C8 | −49.2 (7) | C27—Fe2—C28—C27 | 0.0 (3) |
C5—Fe1—C7—C6 | 43.3 (9) | Fe1—C1—C2—Fe1 | 0.00 (2) |
C5—Fe1—C7—C8 | 161.7 (8) | Fe1—C1—C2—C3 | 59.4 (3) |
C6—Fe1—C7—C6 | 0.0 (3) | C5—C1—C2—Fe1 | −59.2 (3) |
C6—Fe1—C7—C8 | 118.4 (4) | C5—C1—C2—C3 | 0.2 (4) |
C8—Fe1—C7—C6 | −118.4 (4) | C11—C1—C2—Fe1 | 121.1 (4) |
C8—Fe1—C7—C8 | 0.0 (3) | C11—C1—C2—C3 | −179.5 (3) |
C9—Fe1—C7—C6 | −81.5 (3) | Fe1—C1—C5—Fe1 | 0.00 (2) |
C9—Fe1—C7—C8 | 36.9 (2) | Fe1—C1—C5—C4 | −59.7 (3) |
C10—Fe1—C7—C6 | −37.8 (2) | C2—C1—C5—Fe1 | 59.4 (3) |
C10—Fe1—C7—C8 | 80.6 (3) | C2—C1—C5—C4 | −0.4 (4) |
C1—Fe1—C8—C7 | 40.5 (8) | C11—C1—C5—Fe1 | −121.0 (3) |
C1—Fe1—C8—C9 | 160.2 (8) | C11—C1—C5—C4 | 179.3 (3) |
C2—Fe1—C8—C7 | 75.2 (3) | Fe1—C1—C11—C12 | −53.2 (4) |
C2—Fe1—C8—C9 | −165.1 (3) | Fe1—C1—C11—C16 | 126.8 (3) |
C3—Fe1—C8—C7 | 116.5 (3) | C2—C1—C11—C12 | −143.9 (4) |
C3—Fe1—C8—C9 | −123.9 (3) | C2—C1—C11—C16 | 36.1 (6) |
C4—Fe1—C8—C7 | 158.8 (3) | C5—C1—C11—C12 | 36.5 (5) |
C4—Fe1—C8—C9 | −81.6 (3) | C5—C1—C11—C16 | −143.5 (4) |
C5—Fe1—C8—C7 | −166.2 (6) | Fe1—C2—C3—Fe1 | 0.00 (2) |
C5—Fe1—C8—C9 | −46.6 (7) | Fe1—C2—C3—C4 | 59.4 (3) |
C6—Fe1—C8—C7 | −38.1 (2) | C1—C2—C3—Fe1 | −59.4 (3) |
C6—Fe1—C8—C9 | 81.5 (3) | C1—C2—C3—C4 | 0.1 (4) |
C7—Fe1—C8—C7 | 0.0 (3) | Fe1—C3—C4—Fe1 | 0.00 (2) |
C7—Fe1—C8—C9 | 119.6 (4) | Fe1—C3—C4—C5 | 59.1 (3) |
C9—Fe1—C8—C7 | −119.6 (4) | C2—C3—C4—Fe1 | −59.4 (3) |
C9—Fe1—C8—C9 | 0.0 (3) | C2—C3—C4—C5 | −0.3 (4) |
C10—Fe1—C8—C7 | −82.1 (3) | Fe1—C4—C5—Fe1 | 0.00 (2) |
C10—Fe1—C8—C9 | 37.5 (3) | Fe1—C4—C5—C1 | 59.9 (2) |
C1—Fe1—C9—C8 | −165.3 (6) | C3—C4—C5—Fe1 | −59.5 (3) |
C1—Fe1—C9—C10 | −45.7 (6) | C3—C4—C5—C1 | 0.4 (5) |
C2—Fe1—C9—C8 | 42.7 (9) | Fe1—C6—C7—Fe1 | 0.00 (2) |
C2—Fe1—C9—C10 | 162.3 (8) | Fe1—C6—C7—C8 | −59.8 (3) |
C3—Fe1—C9—C8 | 75.3 (4) | C10—C6—C7—Fe1 | 59.6 (3) |
C3—Fe1—C9—C10 | −165.1 (4) | C10—C6—C7—C8 | −0.2 (5) |
C4—Fe1—C9—C8 | 116.7 (3) | Fe1—C6—C10—Fe1 | 0.00 (2) |
C4—Fe1—C9—C10 | −123.6 (3) | Fe1—C6—C10—C9 | 59.7 (3) |
C5—Fe1—C9—C8 | 159.6 (3) | C7—C6—C10—Fe1 | −59.5 (3) |
C5—Fe1—C9—C10 | −80.8 (3) | C7—C6—C10—C9 | 0.1 (5) |
C6—Fe1—C9—C8 | −81.8 (3) | Fe1—C7—C8—Fe1 | 0.00 (2) |
C6—Fe1—C9—C10 | 37.9 (2) | Fe1—C7—C8—C9 | −59.5 (3) |
C7—Fe1—C9—C8 | −37.8 (3) | C6—C7—C8—Fe1 | 59.7 (3) |
C7—Fe1—C9—C10 | 81.8 (3) | C6—C7—C8—C9 | 0.2 (5) |
C8—Fe1—C9—C8 | 0.0 (3) | Fe1—C8—C9—Fe1 | 0.00 (2) |
C8—Fe1—C9—C10 | 119.6 (4) | Fe1—C8—C9—C10 | −59.1 (3) |
C10—Fe1—C9—C8 | −119.6 (4) | C7—C8—C9—Fe1 | 59.0 (3) |
C10—Fe1—C9—C10 | 0.0 (3) | C7—C8—C9—C10 | −0.1 (5) |
C1—Fe1—C10—C6 | −80.7 (3) | Fe1—C9—C10—Fe1 | 0.00 (2) |
C1—Fe1—C10—C9 | 160.3 (3) | Fe1—C9—C10—C6 | −59.4 (3) |
C2—Fe1—C10—C6 | −47.6 (7) | C8—C9—C10—Fe1 | 59.3 (3) |
C2—Fe1—C10—C9 | −166.7 (6) | C8—C9—C10—C6 | −0.0 (5) |
C3—Fe1—C10—C6 | 162.1 (4) | C1—C11—C12—C13 | 179.9 (3) |
C3—Fe1—C10—C9 | 43.1 (6) | C16—C11—C12—C13 | −0.0 (5) |
C4—Fe1—C10—C6 | −164.84 (19) | C1—C11—C16—C15 | −179.8 (3) |
C4—Fe1—C10—C9 | 76.1 (4) | C12—C11—C16—C15 | 0.1 (5) |
C5—Fe1—C10—C6 | −123.4 (3) | C11—C12—C13—C14 | −0.5 (5) |
C5—Fe1—C10—C9 | 117.6 (3) | C12—C13—C14—C15 | 0.9 (5) |
C6—Fe1—C10—C6 | 0.0 (3) | C12—C13—C14—C17 | −178.2 (3) |
C6—Fe1—C10—C9 | −119.0 (4) | C13—C14—C15—C16 | −0.8 (6) |
C7—Fe1—C10—C6 | 37.8 (2) | C17—C14—C15—C16 | 178.2 (3) |
C7—Fe1—C10—C9 | −81.2 (3) | C13—C14—C17—O1 | 116.3 (4) |
C8—Fe1—C10—C6 | 82.0 (3) | C13—C14—C17—C18 | −124.4 (4) |
C8—Fe1—C10—C9 | −37.0 (3) | C15—C14—C17—O1 | −62.8 (4) |
C9—Fe1—C10—C6 | 119.0 (4) | C15—C14—C17—C18 | 56.6 (5) |
C9—Fe1—C10—C9 | 0.0 (3) | C14—C15—C16—C11 | 0.3 (5) |
C20—Fe2—C19—C20 | 0.0 (2) | Fe2—C19—C20—Fe2 | 0.00 (2) |
C20—Fe2—C19—C23 | 118.8 (3) | Fe2—C19—C20—C21 | 60.0 (3) |
C20—Fe2—C19—C29 | −121.6 (4) | C23—C19—C20—Fe2 | −59.0 (2) |
C21—Fe2—C19—C20 | −37.8 (2) | C23—C19—C20—C21 | 0.9 (4) |
C21—Fe2—C19—C23 | 81.0 (2) | C29—C19—C20—Fe2 | 119.8 (3) |
C21—Fe2—C19—C29 | −159.4 (3) | C29—C19—C20—C21 | 179.7 (3) |
C22—Fe2—C19—C20 | −81.0 (2) | Fe2—C19—C23—Fe2 | 0.00 (2) |
C22—Fe2—C19—C23 | 37.8 (2) | Fe2—C19—C23—C22 | −59.3 (2) |
C22—Fe2—C19—C29 | 157.5 (3) | C20—C19—C23—Fe2 | 58.5 (2) |
C23—Fe2—C19—C20 | −118.8 (3) | C20—C19—C23—C22 | −0.8 (4) |
C23—Fe2—C19—C23 | 0.0 (2) | C29—C19—C23—Fe2 | −120.3 (3) |
C23—Fe2—C19—C29 | 119.6 (4) | C29—C19—C23—C22 | −179.6 (3) |
C24—Fe2—C19—C20 | 113.3 (3) | Fe2—C19—C29—C30 | −101.7 (3) |
C24—Fe2—C19—C23 | −127.9 (3) | Fe2—C19—C29—C34 | 80.9 (3) |
C24—Fe2—C19—C29 | −8.3 (5) | C20—C19—C29—C30 | 168.9 (4) |
C25—Fe2—C19—C20 | 72.0 (4) | C20—C19—C29—C34 | −8.5 (6) |
C25—Fe2—C19—C23 | −169.2 (5) | C23—C19—C29—C30 | −12.5 (5) |
C25—Fe2—C19—C29 | −49.6 (6) | C23—C19—C29—C34 | 170.1 (3) |
C26—Fe2—C19—C20 | 42.3 (8) | Fe2—C20—C21—Fe2 | 0.00 (2) |
C26—Fe2—C19—C23 | 161.1 (7) | Fe2—C20—C21—C22 | 59.6 (3) |
C26—Fe2—C19—C29 | −79.2 (8) | C19—C20—C21—Fe2 | −60.4 (3) |
C27—Fe2—C19—C20 | −171.8 (8) | C19—C20—C21—C22 | −0.7 (4) |
C27—Fe2—C19—C23 | −53.1 (8) | Fe2—C21—C22—Fe2 | 0.00 (2) |
C27—Fe2—C19—C29 | 66.6 (9) | Fe2—C21—C22—C23 | 59.2 (3) |
C28—Fe2—C19—C20 | 155.2 (4) | C20—C21—C22—Fe2 | −59.0 (3) |
C28—Fe2—C19—C23 | −86.1 (3) | C20—C21—C22—C23 | 0.2 (4) |
C28—Fe2—C19—C29 | 33.6 (5) | Fe2—C22—C23—Fe2 | 0.00 (2) |
C19—Fe2—C20—C19 | 0.0 (2) | Fe2—C22—C23—C19 | 59.4 (2) |
C19—Fe2—C20—C21 | −119.1 (3) | C21—C22—C23—Fe2 | −59.1 (3) |
C21—Fe2—C20—C19 | 119.1 (3) | C21—C22—C23—C19 | 0.4 (4) |
C21—Fe2—C20—C21 | 0.0 (3) | Fe2—C24—C25—Fe2 | 0.00 (3) |
C22—Fe2—C20—C19 | 82.1 (2) | Fe2—C24—C25—C26 | −60.8 (4) |
C22—Fe2—C20—C21 | −37.0 (2) | C28—C24—C25—Fe2 | 60.4 (4) |
C23—Fe2—C20—C19 | 38.1 (2) | C28—C24—C25—C26 | −0.4 (6) |
C23—Fe2—C20—C21 | −80.9 (2) | Fe2—C24—C28—Fe2 | 0.00 (2) |
C24—Fe2—C20—C19 | −84.8 (4) | Fe2—C24—C28—C27 | 59.5 (3) |
C24—Fe2—C20—C21 | 156.1 (4) | C25—C24—C28—Fe2 | −59.7 (4) |
C25—Fe2—C20—C19 | −127.2 (4) | C25—C24—C28—C27 | −0.3 (6) |
C25—Fe2—C20—C21 | 113.7 (4) | Fe2—C25—C26—Fe2 | 0.00 (2) |
C26—Fe2—C20—C19 | −167.4 (5) | Fe2—C25—C26—C27 | −59.8 (4) |
C26—Fe2—C20—C21 | 73.5 (5) | C24—C25—C26—Fe2 | 60.7 (4) |
C27—Fe2—C20—C19 | 166.1 (7) | C24—C25—C26—C27 | 0.9 (6) |
C27—Fe2—C20—C21 | 47.0 (8) | Fe2—C26—C27—Fe2 | 0.00 (2) |
C28—Fe2—C20—C19 | −53.6 (7) | Fe2—C26—C27—C28 | −60.1 (3) |
C28—Fe2—C20—C21 | −172.7 (3) | C25—C26—C27—Fe2 | 59.0 (4) |
C19—Fe2—C21—C20 | 37.9 (2) | C25—C26—C27—C28 | −1.1 (6) |
C19—Fe2—C21—C22 | −81.9 (3) | Fe2—C27—C28—Fe2 | 0.00 (2) |
C20—Fe2—C21—C20 | 0.0 (2) | Fe2—C27—C28—C24 | −59.1 (3) |
C20—Fe2—C21—C22 | −119.7 (3) | C26—C27—C28—Fe2 | 59.9 (4) |
C22—Fe2—C21—C20 | 119.7 (3) | C26—C27—C28—C24 | 0.9 (7) |
C22—Fe2—C21—C22 | 0.0 (3) | C19—C29—C30—C31 | −177.8 (3) |
C23—Fe2—C21—C20 | 82.1 (2) | C34—C29—C30—C31 | −0.3 (5) |
C23—Fe2—C21—C22 | −37.6 (2) | C19—C29—C34—C33 | 178.6 (3) |
C24—Fe2—C21—C20 | −50.7 (3) | C30—C29—C34—C33 | 1.1 (5) |
C24—Fe2—C21—C22 | −170.4 (3) | C29—C30—C31—C32 | −1.3 (5) |
C25—Fe2—C21—C20 | −83.4 (4) | C30—C31—C32—C33 | 2.2 (6) |
C25—Fe2—C21—C22 | 156.9 (4) | C30—C31—C32—C35 | 179.7 (3) |
C26—Fe2—C21—C20 | −126.7 (4) | C31—C32—C33—C34 | −1.3 (6) |
C26—Fe2—C21—C22 | 113.5 (4) | C35—C32—C33—C34 | −178.9 (3) |
C27—Fe2—C21—C20 | −166.0 (4) | C31—C32—C35—O2 | 128.2 (4) |
C27—Fe2—C21—C22 | 74.3 (4) | C31—C32—C35—C36 | −111.8 (4) |
C28—Fe2—C21—C20 | 166.7 (5) | C33—C32—C35—O2 | −54.3 (5) |
C28—Fe2—C21—C22 | 47.1 (6) | C33—C32—C35—C36 | 65.7 (5) |
C19—Fe2—C22—C21 | 81.7 (3) | C32—C33—C34—C29 | −0.3 (6) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H18···O2 | 0.77 | 2.01 | 2.780 (3) | 173 |
O2—H36···O1i | 0.73 | 2.02 | 2.738 (4) | 165 |
Symmetry code: (i) −x+1/2, y+1/2, −z+1. |
Crystal data top
C18H18FeO | F(000) = 1280.0 |
Mr = 306.17 | Dx = 1.406 Mg m−3 |
Monoclinic, C2 | Cu Kα radiation, λ = 1.54178 Å |
Hall symbol: C 2y | Cell parameters from 25 reflections |
a = 29.042 (2) Å | θ = 9.3–15.4° |
b = 5.946 (3) Å | µ = 8.28 mm−1 |
c = 16.753 (2) Å | T = 296 K |
β = 90.587 (8)° | Plate, orange |
V = 2892.8 (15) Å3 | 0.50 × 0.17 × 0.07 mm |
Z = 8 | |
Data collection top
Rigaku AFC5R diffractometer | Rint = 0.054 |
ω–2θ scans | θmax = 70.2° |
Absorption correction: numerical (NUMABS; Higashi, 1999) | h = −2→35 |
Tmin = 0.150, Tmax = 0.585 | k = −2→7 |
4383 measured reflections | l = −20→20 |
3984 independent reflections | 3 standard reflections every 150 reflections |
3437 reflections with F2 > 2.0σ(F2) | intensity decay: 2.5% |
Refinement top
Refinement on F2 | (Δ/σ)max < 0.001 |
R[F2 > 2σ(F2)] = 0.035 | Δρmax = 0.41 e Å−3 |
wR(F2) = 0.077 | Δρmin = −0.45 e Å−3 |
S = 1.00 | Extinction correction: Larson (1970) |
3984 reflections | Extinction coefficient: 70.6 (3) |
398 parameters | Absolute structure: Flack (1983); 927 Friedel pairs |
H-atom parameters constrained | Absolute structure parameter: 0.000 (6) |
w = 1/[0.0002Fo2 + 3.42σ2(Fo) + 0.5]/(4Fo2) | |
Crystal data top
C18H18FeO | V = 2892.8 (15) Å3 |
Mr = 306.17 | Z = 8 |
Monoclinic, C2 | Cu Kα radiation |
a = 29.042 (2) Å | µ = 8.28 mm−1 |
b = 5.946 (3) Å | T = 296 K |
c = 16.753 (2) Å | 0.50 × 0.17 × 0.07 mm |
β = 90.587 (8)° | |
Data collection top
Rigaku AFC5R diffractometer | 3437 reflections with F2 > 2.0σ(F2) |
Absorption correction: numerical (NUMABS; Higashi, 1999) | Rint = 0.054 |
Tmin = 0.150, Tmax = 0.585 | 3 standard reflections every 150 reflections |
4383 measured reflections | intensity decay: 2.5% |
3984 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.035 | H-atom parameters constrained |
wR(F2) = 0.077 | Δρmax = 0.41 e Å−3 |
S = 1.00 | Δρmin = −0.45 e Å−3 |
3984 reflections | Absolute structure: Flack (1983); 927 Friedel pairs |
398 parameters | Absolute structure parameter: 0.000 (6) |
Special details top
Refinement. Refinement using reflections with F2 > −3.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Fe1 | 0.021330 (17) | 0.4609 (2) | 0.72488 (3) | 0.03876 (18) | |
Fe2 | 0.370398 (17) | 0.4748 (2) | 0.97366 (3) | 0.03848 (18) | |
O1 | 0.20568 (9) | 0.9464 (8) | 0.44769 (16) | 0.0614 (11) | |
O2 | 0.23760 (10) | 0.7956 (6) | 0.59517 (17) | 0.0556 (11) | |
C1 | 0.02012 (14) | 0.5804 (9) | 0.6104 (2) | 0.0376 (12) | |
C2 | −0.00412 (14) | 0.3772 (10) | 0.6155 (2) | 0.0478 (14) | |
C3 | −0.04056 (15) | 0.4018 (12) | 0.6707 (3) | 0.0567 (18) | |
C4 | −0.03897 (16) | 0.6227 (12) | 0.6990 (3) | 0.0571 (18) | |
C5 | −0.00133 (14) | 0.7343 (10) | 0.6621 (2) | 0.0470 (14) | |
C6 | 0.08829 (13) | 0.4333 (12) | 0.7597 (2) | 0.0551 (16) | |
C7 | 0.06757 (15) | 0.2204 (11) | 0.7586 (3) | 0.0558 (16) | |
C8 | 0.03028 (17) | 0.2275 (11) | 0.8129 (3) | 0.0576 (17) | |
C9 | 0.02878 (15) | 0.4404 (12) | 0.8456 (2) | 0.0563 (16) | |
C10 | 0.06425 (18) | 0.5727 (10) | 0.8129 (3) | 0.0635 (19) | |
C11 | 0.06104 (13) | 0.6267 (8) | 0.5594 (2) | 0.0360 (12) | |
C12 | 0.06583 (15) | 0.8347 (8) | 0.5236 (2) | 0.0432 (14) | |
C13 | 0.10356 (14) | 0.8805 (9) | 0.4757 (2) | 0.0461 (13) | |
C14 | 0.13686 (14) | 0.7179 (9) | 0.4629 (2) | 0.0389 (12) | |
C15 | 0.13171 (13) | 0.5106 (11) | 0.4975 (2) | 0.0440 (13) | |
C16 | 0.09421 (12) | 0.4624 (11) | 0.5458 (2) | 0.0423 (12) | |
C17 | 0.17826 (15) | 0.7745 (10) | 0.4115 (3) | 0.0484 (15) | |
C18 | 0.16548 (16) | 0.8527 (10) | 0.3290 (2) | 0.0686 (19) | |
C19 | 0.30434 (13) | 0.5890 (9) | 0.9585 (2) | 0.0383 (12) | |
C20 | 0.30426 (14) | 0.3810 (10) | 1.0032 (3) | 0.0515 (15) | |
C21 | 0.33135 (15) | 0.4163 (11) | 1.0726 (3) | 0.0559 (18) | |
C22 | 0.34754 (16) | 0.6383 (11) | 1.0729 (3) | 0.0540 (17) | |
C23 | 0.33127 (14) | 0.7445 (10) | 1.0027 (2) | 0.0453 (14) | |
C24 | 0.40096 (17) | 0.4632 (17) | 0.8657 (3) | 0.0730 (19) | |
C25 | 0.39716 (18) | 0.2509 (12) | 0.8947 (3) | 0.064 (2) | |
C26 | 0.4204 (2) | 0.2402 (13) | 0.9656 (4) | 0.073 (2) | |
C27 | 0.43939 (15) | 0.442 (2) | 0.9826 (4) | 0.091 (2) | |
C28 | 0.4276 (2) | 0.5930 (12) | 0.9185 (5) | 0.094 (3) | |
C29 | 0.28020 (13) | 0.6278 (8) | 0.8816 (2) | 0.0361 (12) | |
C30 | 0.28727 (15) | 0.8202 (9) | 0.8375 (3) | 0.0484 (15) | |
C31 | 0.26413 (15) | 0.8566 (9) | 0.7661 (3) | 0.0503 (15) | |
C32 | 0.23286 (14) | 0.7016 (10) | 0.7366 (2) | 0.0415 (13) | |
C33 | 0.22517 (13) | 0.5132 (11) | 0.7807 (2) | 0.0445 (14) | |
C34 | 0.24828 (11) | 0.4730 (12) | 0.8523 (2) | 0.0409 (11) | |
C35 | 0.20701 (15) | 0.7408 (10) | 0.6597 (2) | 0.0506 (15) | |
C36 | 0.17465 (16) | 0.9419 (14) | 0.6654 (3) | 0.082 (2) | |
H1 | 0.0033 | 0.244 | 0.5871 | 0.057* | |
H2 | −0.0620 | 0.289 | 0.6857 | 0.068* | |
H3 | −0.0589 | 0.685 | 0.7379 | 0.068* | |
H4 | 0.0079 | 0.886 | 0.6703 | 0.056* | |
H5 | 0.1137 | 0.477 | 0.7280 | 0.066* | |
H6 | 0.0767 | 0.095 | 0.7276 | 0.067* | |
H7 | 0.0096 | 0.108 | 0.8241 | 0.069* | |
H8 | 0.0066 | 0.490 | 0.8830 | 0.068* | |
H9 | 0.0712 | 0.725 | 0.8255 | 0.076* | |
H10 | 0.0425 | 0.9442 | 0.5313 | 0.052* | |
H11 | 0.1069 | 1.0236 | 0.4512 | 0.055* | |
H12 | 0.1551 | 0.402 | 0.4889 | 0.053* | |
H13 | 0.0907 | 0.317 | 0.5686 | 0.051* | |
H14 | 0.1968 | 0.644 | 0.4060 | 0.058* | |
H15 | 0.1470 | 0.983 | 0.3356 | 0.082* | |
H16 | 0.1923 | 0.891 | 0.2999 | 0.082* | |
H17 | 0.1485 | 0.742 | 0.3005 | 0.082* | |
H18 | 0.21371 | 0.9081 | 0.4873 | 0.074* | |
H19 | 0.2891 | 0.246 | 0.9879 | 0.062* | |
H20 | 0.3382 | 0.307 | 1.1124 | 0.067* | |
H21 | 0.3672 | 0.703 | 1.1123 | 0.065* | |
H22 | 0.3369 | 0.896 | 0.9875 | 0.054* | |
H23 | 0.3873 | 0.515 | 0.8174 | 0.088* | |
H24 | 0.3803 | 0.132 | 0.8701 | 0.077* | |
H25 | 0.4228 | 0.110 | 0.9982 | 0.087* | |
H26 | 0.4571 | 0.477 | 1.0289 | 0.110* | |
H27 | 0.4370 | 0.745 | 0.9126 | 0.113* | |
H28 | 0.3089 | 0.9272 | 0.8569 | 0.058* | |
H29 | 0.2695 | 0.9910 | 0.7370 | 0.060* | |
H30 | 0.2035 | 0.406 | 0.7610 | 0.053* | |
H31 | 0.2423 | 0.341 | 0.8823 | 0.049* | |
H32 | 0.1895 | 0.611 | 0.6467 | 0.061* | |
H33 | 0.1926 | 1.071 | 0.6782 | 0.099* | |
H34 | 0.1592 | 0.965 | 0.6158 | 0.099* | |
H35 | 0.1526 | 0.917 | 0.7060 | 0.099* | |
H36 | 0.2509 | 0.6951 | 0.5882 | 0.067* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Fe1 | 0.0325 (3) | 0.0502 (5) | 0.0336 (3) | 0.0009 (5) | 0.0025 (2) | 0.0027 (5) |
Fe2 | 0.0298 (3) | 0.0506 (5) | 0.0351 (3) | 0.0020 (5) | 0.0046 (2) | −0.0004 (5) |
O1 | 0.0517 (16) | 0.085 (3) | 0.0471 (15) | −0.025 (2) | −0.0049 (12) | 0.017 (2) |
O2 | 0.060 (2) | 0.066 (3) | 0.0399 (17) | 0.0146 (19) | −0.0009 (14) | 0.0021 (17) |
C1 | 0.036 (2) | 0.046 (3) | 0.031 (2) | 0.003 (2) | −0.0014 (17) | 0.002 (2) |
C2 | 0.041 (2) | 0.064 (4) | 0.038 (2) | −0.002 (3) | 0.0015 (18) | −0.005 (2) |
C3 | 0.033 (2) | 0.089 (6) | 0.048 (3) | −0.009 (3) | 0.0006 (19) | 0.006 (3) |
C4 | 0.039 (3) | 0.084 (5) | 0.048 (3) | 0.016 (3) | 0.006 (2) | 0.014 (3) |
C5 | 0.047 (2) | 0.049 (4) | 0.045 (2) | 0.007 (3) | 0.0018 (19) | 0.003 (3) |
C6 | 0.035 (2) | 0.081 (6) | 0.049 (2) | −0.004 (3) | −0.0076 (17) | 0.017 (3) |
C7 | 0.045 (3) | 0.065 (4) | 0.057 (3) | 0.009 (3) | −0.001 (2) | 0.009 (3) |
C8 | 0.055 (3) | 0.066 (5) | 0.052 (3) | −0.010 (3) | 0.000 (2) | 0.016 (3) |
C9 | 0.061 (3) | 0.075 (5) | 0.0327 (19) | −0.003 (4) | 0.0006 (18) | 0.002 (3) |
C10 | 0.075 (4) | 0.062 (5) | 0.052 (3) | −0.017 (3) | −0.025 (3) | 0.005 (3) |
C11 | 0.037 (2) | 0.042 (3) | 0.0300 (19) | −0.001 (2) | 0.0013 (16) | −0.001 (2) |
C12 | 0.045 (2) | 0.044 (4) | 0.040 (2) | 0.010 (2) | 0.0007 (18) | 0.001 (2) |
C13 | 0.050 (2) | 0.042 (3) | 0.046 (2) | −0.006 (2) | 0.0070 (19) | 0.010 (2) |
C14 | 0.039 (2) | 0.043 (3) | 0.035 (2) | −0.007 (2) | 0.0024 (16) | 0.000 (2) |
C15 | 0.045 (2) | 0.043 (4) | 0.045 (2) | 0.006 (3) | 0.0101 (17) | −0.004 (3) |
C16 | 0.046 (2) | 0.033 (3) | 0.047 (2) | −0.001 (3) | 0.0064 (16) | 0.008 (3) |
C17 | 0.044 (2) | 0.058 (4) | 0.044 (2) | −0.006 (2) | 0.0063 (19) | 0.002 (3) |
C18 | 0.057 (3) | 0.109 (6) | 0.040 (2) | −0.018 (3) | 0.008 (2) | 0.005 (3) |
C19 | 0.0289 (19) | 0.050 (4) | 0.036 (2) | 0.004 (2) | 0.0037 (17) | 0.004 (2) |
C20 | 0.033 (2) | 0.067 (4) | 0.054 (3) | −0.002 (2) | 0.0099 (19) | 0.016 (3) |
C21 | 0.047 (2) | 0.085 (6) | 0.036 (2) | 0.006 (3) | 0.0103 (18) | 0.015 (3) |
C22 | 0.048 (3) | 0.079 (5) | 0.035 (2) | 0.013 (3) | 0.0004 (19) | −0.015 (3) |
C23 | 0.040 (2) | 0.053 (4) | 0.043 (2) | 0.005 (2) | 0.0052 (18) | −0.010 (2) |
C24 | 0.061 (3) | 0.107 (6) | 0.052 (3) | 0.036 (5) | 0.030 (2) | 0.015 (5) |
C25 | 0.057 (3) | 0.071 (5) | 0.063 (3) | −0.004 (3) | 0.017 (3) | −0.020 (4) |
C26 | 0.063 (4) | 0.081 (6) | 0.074 (4) | 0.029 (4) | 0.016 (3) | 0.008 (4) |
C27 | 0.025 (2) | 0.166 (9) | 0.083 (4) | 0.001 (5) | 0.000 (2) | −0.038 (6) |
C28 | 0.075 (4) | 0.057 (5) | 0.152 (7) | −0.017 (4) | 0.076 (5) | −0.007 (5) |
C29 | 0.0309 (19) | 0.043 (3) | 0.034 (2) | 0.003 (2) | 0.0037 (15) | −0.003 (2) |
C30 | 0.048 (3) | 0.046 (4) | 0.051 (3) | −0.011 (2) | −0.011 (2) | 0.001 (2) |
C31 | 0.053 (3) | 0.049 (4) | 0.049 (3) | −0.007 (3) | −0.006 (2) | 0.009 (3) |
C32 | 0.037 (2) | 0.054 (4) | 0.034 (2) | 0.005 (2) | 0.0021 (16) | −0.006 (2) |
C33 | 0.0360 (19) | 0.049 (4) | 0.048 (2) | −0.001 (3) | −0.0001 (16) | −0.012 (3) |
C34 | 0.0386 (18) | 0.041 (3) | 0.0427 (19) | −0.002 (3) | 0.0049 (15) | 0.002 (3) |
C35 | 0.045 (2) | 0.071 (4) | 0.036 (2) | 0.008 (3) | −0.0023 (18) | −0.006 (3) |
C36 | 0.072 (3) | 0.115 (6) | 0.060 (3) | 0.044 (5) | −0.022 (2) | −0.022 (4) |
Geometric parameters (Å, º) top
Fe1—C1 | 2.045 (4) | C24—C28 | 1.401 (9) |
Fe1—C2 | 2.031 (4) | C25—C26 | 1.361 (7) |
Fe1—C3 | 2.036 (5) | C26—C27 | 1.348 (11) |
Fe1—C4 | 2.041 (5) | C27—C28 | 1.44 (1) |
Fe1—C5 | 2.041 (5) | C29—C30 | 1.379 (6) |
Fe1—C6 | 2.031 (4) | C29—C34 | 1.392 (6) |
Fe1—C7 | 2.038 (5) | C30—C31 | 1.382 (5) |
Fe1—C8 | 2.039 (5) | C31—C32 | 1.382 (6) |
Fe1—C9 | 2.036 (4) | C32—C33 | 1.361 (7) |
Fe1—C10 | 2.033 (5) | C32—C35 | 1.503 (5) |
Fe2—C19 | 2.048 (4) | C33—C34 | 1.389 (5) |
Fe2—C20 | 2.065 (4) | C35—C36 | 1.525 (8) |
Fe2—C21 | 2.047 (4) | O1—H18 | 0.74 |
Fe2—C22 | 2.042 (5) | O2—H36 | 0.72 |
Fe2—C23 | 2.027 (5) | C2—H1 | 0.95 |
Fe2—C24 | 2.024 (4) | C3—H2 | 0.95 |
Fe2—C25 | 2.036 (6) | C4—H3 | 0.95 |
Fe2—C26 | 2.019 (6) | C5—H4 | 0.95 |
Fe2—C27 | 2.017 (4) | C6—H5 | 0.95 |
Fe2—C28 | 2.034 (5) | C7—H6 | 0.95 |
O1—C17 | 1.427 (6) | C8—H7 | 0.95 |
O2—C35 | 1.443 (5) | C9—H8 | 0.95 |
C1—C2 | 1.401 (6) | C10—H9 | 0.95 |
C1—C5 | 1.410 (6) | C12—H10 | 0.95 |
C1—C11 | 1.496 (5) | C13—H11 | 0.95 |
C2—C3 | 1.421 (6) | C15—H12 | 0.95 |
C3—C4 | 1.397 (8) | C16—H13 | 0.95 |
C4—C5 | 1.425 (7) | C17—H14 | 0.95 |
C6—C7 | 1.402 (8) | C18—H15 | 0.95 |
C6—C10 | 1.407 (7) | C18—H16 | 0.95 |
C7—C8 | 1.422 (6) | C18—H17 | 0.95 |
C8—C9 | 1.380 (8) | C20—H19 | 0.95 |
C9—C10 | 1.412 (7) | C21—H20 | 0.95 |
C11—C12 | 1.382 (6) | C22—H21 | 0.95 |
C11—C16 | 1.392 (7) | C23—H22 | 0.95 |
C12—C13 | 1.392 (5) | C24—H23 | 0.95 |
C13—C14 | 1.386 (6) | C25—H24 | 0.95 |
C14—C15 | 1.371 (7) | C26—H25 | 0.95 |
C14—C17 | 1.523 (5) | C27—H26 | 0.95 |
C15—C16 | 1.393 (5) | C28—H27 | 0.95 |
C17—C18 | 1.502 (6) | C30—H28 | 0.95 |
C19—C20 | 1.446 (6) | C31—H29 | 0.95 |
C19—C23 | 1.416 (6) | C33—H30 | 0.95 |
C19—C29 | 1.477 (5) | C34—H31 | 0.95 |
C20—C21 | 1.413 (6) | C35—H32 | 0.95 |
C21—C22 | 1.401 (8) | C36—H33 | 0.95 |
C22—C23 | 1.411 (6) | C36—H34 | 0.95 |
C24—C25 | 1.36 (1) | C36—H35 | 0.95 |
| | | |
C1—Fe1—C2 | 40.21 (17) | Fe2—C19—C20 | 70.0 (2) |
C1—Fe1—C3 | 68.63 (18) | Fe2—C19—C23 | 68.9 (2) |
C2—Fe1—C3 | 40.90 (17) | C20—C19—C23 | 106.9 (4) |
C1—Fe1—C4 | 68.32 (18) | Fe2—C19—C29 | 126.6 (3) |
C2—Fe1—C4 | 67.7 (2) | C20—C19—C29 | 125.6 (4) |
C3—Fe1—C4 | 40.1 (2) | C23—C19—C29 | 127.5 (5) |
C1—Fe1—C5 | 40.36 (17) | Fe2—C20—C19 | 68.8 (2) |
C2—Fe1—C5 | 67.5 (2) | Fe2—C20—C21 | 69.2 (2) |
C3—Fe1—C5 | 68.2 (2) | C19—C20—C21 | 107.2 (5) |
C4—Fe1—C5 | 40.9 (2) | Fe2—C21—C20 | 70.6 (2) |
C1—Fe1—C6 | 107.73 (17) | Fe2—C21—C22 | 69.8 (3) |
C2—Fe1—C6 | 125.31 (18) | C20—C21—C22 | 109.0 (5) |
C3—Fe1—C6 | 162.3 (3) | Fe2—C22—C21 | 70.2 (3) |
C4—Fe1—C6 | 156.3 (3) | Fe2—C22—C23 | 69.2 (3) |
C5—Fe1—C6 | 121.0 (2) | C21—C22—C23 | 108.0 (4) |
C1—Fe1—C7 | 120.60 (18) | Fe2—C23—C19 | 70.5 (3) |
C2—Fe1—C7 | 108.1 (2) | Fe2—C23—C22 | 70.3 (3) |
C3—Fe1—C7 | 125.4 (3) | C19—C23—C22 | 108.8 (5) |
C4—Fe1—C7 | 162.1 (3) | Fe2—C24—C25 | 71.0 (3) |
C5—Fe1—C7 | 155.49 (18) | Fe2—C24—C28 | 70.2 (3) |
C1—Fe1—C8 | 156.2 (2) | C25—C24—C28 | 109.4 (6) |
C2—Fe1—C8 | 121.9 (2) | Fe2—C25—C24 | 70.0 (3) |
C3—Fe1—C8 | 108.1 (2) | Fe2—C25—C26 | 69.7 (3) |
C4—Fe1—C8 | 125.2 (2) | C24—C25—C26 | 108.3 (6) |
C5—Fe1—C8 | 162.2 (2) | Fe2—C26—C25 | 71.1 (3) |
C1—Fe1—C9 | 162.4 (3) | Fe2—C26—C27 | 70.4 (4) |
C2—Fe1—C9 | 156.3 (2) | C25—C26—C27 | 110.0 (7) |
C3—Fe1—C9 | 121.11 (18) | Fe2—C27—C26 | 70.6 (3) |
C4—Fe1—C9 | 108.8 (2) | Fe2—C27—C28 | 69.8 (3) |
C5—Fe1—C9 | 126.1 (3) | C26—C27—C28 | 107.7 (6) |
C1—Fe1—C10 | 124.8 (2) | Fe2—C28—C24 | 69.4 (3) |
C2—Fe1—C10 | 161.7 (2) | Fe2—C28—C27 | 68.6 (3) |
C3—Fe1—C10 | 155.7 (2) | C24—C28—C27 | 104.6 (7) |
C4—Fe1—C10 | 121.2 (2) | C19—C29—C30 | 121.7 (4) |
C5—Fe1—C10 | 107.7 (2) | C19—C29—C34 | 120.9 (4) |
C6—Fe1—C7 | 40.3 (2) | C30—C29—C34 | 117.4 (4) |
C6—Fe1—C8 | 67.8 (2) | C29—C30—C31 | 121.3 (5) |
C7—Fe1—C8 | 40.82 (18) | C30—C31—C32 | 121.1 (5) |
C6—Fe1—C9 | 67.55 (17) | C31—C32—C33 | 117.7 (4) |
C7—Fe1—C9 | 67.6 (2) | C31—C32—C35 | 121.6 (5) |
C8—Fe1—C9 | 39.6 (2) | C33—C32—C35 | 120.6 (5) |
C6—Fe1—C10 | 40.5 (2) | C32—C33—C34 | 122.0 (5) |
C7—Fe1—C10 | 68.3 (2) | C29—C34—C33 | 120.4 (6) |
C8—Fe1—C10 | 68.0 (2) | O2—C35—C32 | 111.8 (3) |
C9—Fe1—C10 | 40.6 (2) | O2—C35—C36 | 104.8 (4) |
C19—Fe2—C20 | 41.15 (17) | C32—C35—C36 | 111.8 (4) |
C19—Fe2—C21 | 68.36 (17) | C17—O1—H18 | 109.3 |
C20—Fe2—C21 | 40.19 (17) | C35—O2—H36 | 105.6 |
C19—Fe2—C22 | 68.38 (18) | Fe1—C2—H1 | 125.0 |
C20—Fe2—C22 | 67.8 (2) | C1—C2—H1 | 124.9 |
C21—Fe2—C22 | 40.1 (2) | C3—C2—H1 | 125.9 |
C19—Fe2—C23 | 40.64 (17) | Fe1—C3—H2 | 125.6 |
C20—Fe2—C23 | 68.3 (2) | C2—C3—H2 | 126.4 |
C21—Fe2—C23 | 67.9 (2) | C4—C3—H2 | 126.5 |
C22—Fe2—C23 | 40.57 (19) | Fe1—C4—H3 | 124.4 |
C19—Fe2—C24 | 108.60 (19) | C3—C4—H3 | 125.3 |
C20—Fe2—C24 | 128.5 (2) | C5—C4—H3 | 126.3 |
C21—Fe2—C24 | 165.7 (3) | Fe1—C5—H4 | 126.4 |
C22—Fe2—C24 | 153.2 (4) | C1—C5—H4 | 125.3 |
C23—Fe2—C24 | 119.6 (3) | C4—C5—H4 | 126.6 |
C19—Fe2—C25 | 119.9 (2) | Fe1—C6—H5 | 124.4 |
C20—Fe2—C25 | 109.9 (2) | C7—C6—H5 | 125.3 |
C21—Fe2—C25 | 129.3 (3) | C10—C6—H5 | 125.8 |
C22—Fe2—C25 | 165.7 (3) | Fe1—C7—H6 | 126.0 |
C23—Fe2—C25 | 153.1 (2) | C6—C7—H6 | 126.5 |
C19—Fe2—C26 | 153.4 (3) | C8—C7—H6 | 126.4 |
C20—Fe2—C26 | 120.1 (3) | Fe1—C8—H7 | 125.1 |
C21—Fe2—C26 | 110.0 (2) | C7—C8—H7 | 126.2 |
C22—Fe2—C26 | 128.6 (2) | C9—C8—H7 | 125.8 |
C23—Fe2—C26 | 165.4 (2) | Fe1—C9—H8 | 124.7 |
C19—Fe2—C27 | 165.9 (4) | C8—C9—H8 | 124.8 |
C20—Fe2—C27 | 151.8 (3) | C10—C9—H8 | 125.9 |
C21—Fe2—C27 | 118.8 (2) | Fe1—C10—H9 | 126.9 |
C22—Fe2—C27 | 108.5 (2) | C6—C10—H9 | 126.5 |
C23—Fe2—C27 | 128.2 (3) | C9—C10—H9 | 126.8 |
C19—Fe2—C28 | 126.7 (3) | C11—C12—H10 | 118.7 |
C20—Fe2—C28 | 165.4 (3) | C13—C12—H10 | 120.7 |
C21—Fe2—C28 | 152.6 (3) | C12—C13—H11 | 120.6 |
C22—Fe2—C28 | 118.6 (3) | C14—C13—H11 | 118.9 |
C23—Fe2—C28 | 107.4 (3) | C14—C15—H12 | 117.9 |
C24—Fe2—C25 | 39.1 (3) | C16—C15—H12 | 120.7 |
C24—Fe2—C26 | 66.1 (3) | C11—C16—H13 | 119.6 |
C25—Fe2—C26 | 39.2 (2) | C15—C16—H13 | 120.6 |
C24—Fe2—C27 | 67.6 (2) | O1—C17—H14 | 108.3 |
C25—Fe2—C27 | 66.4 (3) | C14—C17—H14 | 108.9 |
C26—Fe2—C27 | 39.0 (3) | C18—C17—H14 | 107.3 |
C24—Fe2—C28 | 40.4 (3) | C17—C18—H15 | 106.2 |
C25—Fe2—C28 | 67.2 (3) | C17—C18—H16 | 110.5 |
C26—Fe2—C28 | 67.5 (3) | H15—C18—H16 | 109.5 |
C27—Fe2—C28 | 41.6 (3) | C17—C18—H17 | 111.7 |
Fe1—C1—C2 | 69.3 (3) | H15—C18—H17 | 109.5 |
Fe1—C1—C5 | 69.7 (3) | H16—C18—H17 | 109.5 |
C2—C1—C5 | 107.2 (4) | Fe2—C20—H19 | 126.4 |
Fe1—C1—C11 | 126.4 (3) | C19—C20—H19 | 126.0 |
C2—C1—C11 | 126.6 (4) | C21—C20—H19 | 126.8 |
C5—C1—C11 | 126.2 (5) | Fe2—C21—H20 | 124.9 |
Fe1—C2—C1 | 70.5 (3) | C20—C21—H20 | 126.0 |
Fe1—C2—C3 | 69.7 (3) | C22—C21—H20 | 125.0 |
C1—C2—C3 | 109.2 (5) | Fe2—C22—H21 | 124.1 |
Fe1—C3—C2 | 69.4 (3) | C21—C22—H21 | 125.6 |
Fe1—C3—C4 | 70.2 (3) | C23—C22—H21 | 126.3 |
C2—C3—C4 | 107.2 (5) | Fe2—C23—H22 | 126.0 |
Fe1—C4—C3 | 69.8 (3) | C19—C23—H22 | 125.0 |
Fe1—C4—C5 | 69.6 (3) | C22—C23—H22 | 126.2 |
C3—C4—C5 | 108.3 (5) | Fe2—C24—H23 | 124.6 |
Fe1—C5—C1 | 70.0 (3) | C25—C24—H23 | 124.9 |
Fe1—C5—C4 | 69.6 (3) | C28—C24—H23 | 125.7 |
C1—C5—C4 | 108.1 (5) | Fe2—C25—H24 | 124.7 |
Fe1—C6—C7 | 70.1 (3) | C24—C25—H24 | 125.3 |
Fe1—C6—C10 | 69.8 (3) | C26—C25—H24 | 126.4 |
C7—C6—C10 | 108.9 (5) | Fe2—C26—H25 | 124.9 |
Fe1—C7—C6 | 69.6 (3) | C25—C26—H25 | 124.9 |
Fe1—C7—C8 | 69.7 (3) | C27—C26—H25 | 125.2 |
C6—C7—C8 | 107.1 (5) | Fe2—C27—H26 | 124.7 |
Fe1—C8—C7 | 69.5 (3) | C26—C27—H26 | 126.0 |
Fe1—C8—C9 | 70.1 (3) | C28—C27—H26 | 126.3 |
C7—C8—C9 | 108.0 (5) | Fe2—C28—H27 | 127.8 |
Fe1—C9—C8 | 70.3 (3) | C24—C28—H27 | 128.0 |
Fe1—C9—C10 | 69.6 (3) | C27—C28—H27 | 127.4 |
C8—C9—C10 | 109.3 (5) | C29—C30—H28 | 118.3 |
Fe1—C10—C6 | 69.7 (3) | C31—C30—H28 | 120.4 |
Fe1—C10—C9 | 69.8 (3) | C30—C31—H29 | 119.7 |
C6—C10—C9 | 106.6 (5) | C32—C31—H29 | 119.1 |
C1—C11—C12 | 119.7 (4) | C32—C33—H30 | 118.2 |
C1—C11—C16 | 121.3 (4) | C34—C33—H30 | 119.8 |
C12—C11—C16 | 118.9 (4) | C29—C34—H31 | 118.9 |
C11—C12—C13 | 120.6 (4) | C33—C34—H31 | 120.7 |
C12—C13—C14 | 120.5 (5) | O2—C35—H32 | 110.2 |
C13—C14—C15 | 118.8 (4) | C32—C35—H32 | 109.4 |
C13—C14—C17 | 119.3 (5) | C36—C35—H32 | 108.9 |
C15—C14—C17 | 121.9 (5) | C35—C36—H33 | 108.1 |
C14—C15—C16 | 121.3 (5) | C35—C36—H34 | 110.1 |
C11—C16—C15 | 119.8 (6) | H33—C36—H34 | 109.5 |
O1—C17—C14 | 111.0 (4) | C35—C36—H35 | 110.2 |
O1—C17—C18 | 107.5 (4) | H33—C36—H35 | 109.5 |
C14—C17—C18 | 113.5 (4) | H34—C36—H35 | 109.5 |
| | | |
C2—Fe1—C1—C2 | 0.0 (3) | C19—Fe2—C22—C23 | −37.6 (3) |
C2—Fe1—C1—C5 | 118.5 (4) | C20—Fe2—C22—C21 | 37.1 (3) |
C2—Fe1—C1—C11 | −120.9 (5) | C20—Fe2—C22—C23 | −82.1 (3) |
C3—Fe1—C1—C2 | −37.4 (3) | C21—Fe2—C22—C21 | 0.0 (3) |
C3—Fe1—C1—C5 | 81.1 (3) | C21—Fe2—C22—C23 | −119.3 (4) |
C3—Fe1—C1—C11 | −158.3 (4) | C23—Fe2—C22—C21 | 119.3 (4) |
C4—Fe1—C1—C2 | −80.6 (3) | C23—Fe2—C22—C23 | 0.0 (3) |
C4—Fe1—C1—C5 | 37.9 (3) | C24—Fe2—C22—C21 | 170.3 (4) |
C4—Fe1—C1—C11 | 158.5 (4) | C24—Fe2—C22—C23 | 51.0 (5) |
C5—Fe1—C1—C2 | −118.5 (4) | C25—Fe2—C22—C21 | −46.7 (9) |
C5—Fe1—C1—C5 | 0.0 (3) | C25—Fe2—C22—C23 | −166.0 (8) |
C5—Fe1—C1—C11 | 120.6 (5) | C26—Fe2—C22—C21 | −74.4 (6) |
C6—Fe1—C1—C2 | 124.2 (4) | C26—Fe2—C22—C23 | 166.3 (6) |
C6—Fe1—C1—C5 | −117.3 (4) | C27—Fe2—C22—C21 | −113.0 (5) |
C6—Fe1—C1—C11 | 3.3 (5) | C27—Fe2—C22—C23 | 127.7 (5) |
C7—Fe1—C1—C2 | 82.0 (4) | C28—Fe2—C22—C21 | −157.3 (5) |
C7—Fe1—C1—C5 | −159.5 (4) | C28—Fe2—C22—C23 | 83.4 (5) |
C7—Fe1—C1—C11 | −38.9 (6) | C19—Fe2—C23—C19 | 0.0 (3) |
C8—Fe1—C1—C2 | 49.0 (9) | C19—Fe2—C23—C22 | 119.4 (4) |
C8—Fe1—C1—C5 | 167.6 (4) | C20—Fe2—C23—C19 | −38.6 (3) |
C8—Fe1—C1—C11 | −71.9 (7) | C20—Fe2—C23—C22 | 80.8 (3) |
C9—Fe1—C1—C2 | −164.4 (5) | C21—Fe2—C23—C19 | −82.1 (3) |
C9—Fe1—C1—C5 | −45.8 (7) | C21—Fe2—C23—C22 | 37.3 (3) |
C9—Fe1—C1—C11 | 74.8 (8) | C22—Fe2—C23—C19 | −119.4 (4) |
C10—Fe1—C1—C2 | 165.6 (4) | C22—Fe2—C23—C22 | 0.0 (3) |
C10—Fe1—C1—C5 | −75.8 (4) | C24—Fe2—C23—C19 | 84.4 (5) |
C10—Fe1—C1—C11 | 44.8 (6) | C24—Fe2—C23—C22 | −156.2 (5) |
C1—Fe1—C2—C1 | 0.0 (3) | C25—Fe2—C23—C19 | 53.0 (9) |
C1—Fe1—C2—C3 | −120.2 (4) | C25—Fe2—C23—C22 | 172.4 (9) |
C3—Fe1—C2—C1 | 120.2 (4) | C26—Fe2—C23—C19 | −166.5 (9) |
C3—Fe1—C2—C3 | 0.0 (3) | C26—Fe2—C23—C22 | −47.1 (10) |
C4—Fe1—C2—C1 | 82.4 (3) | C27—Fe2—C23—C19 | 168.0 (6) |
C4—Fe1—C2—C3 | −37.9 (3) | C27—Fe2—C23—C22 | −72.6 (6) |
C5—Fe1—C2—C1 | 38.0 (3) | C28—Fe2—C23—C19 | 126.6 (5) |
C5—Fe1—C2—C3 | −82.2 (3) | C28—Fe2—C23—C22 | −114.0 (5) |
C6—Fe1—C2—C1 | −74.9 (4) | C19—Fe2—C24—C25 | −114.9 (4) |
C6—Fe1—C2—C3 | 164.8 (4) | C19—Fe2—C24—C28 | 125.2 (4) |
C7—Fe1—C2—C1 | −116.2 (4) | C20—Fe2—C24—C25 | −73.3 (5) |
C7—Fe1—C2—C3 | 123.5 (4) | C20—Fe2—C24—C28 | 166.9 (5) |
C8—Fe1—C2—C1 | −159.0 (4) | C21—Fe2—C24—C25 | −39.7 (11) |
C8—Fe1—C2—C3 | 80.8 (4) | C21—Fe2—C24—C28 | −159.6 (9) |
C9—Fe1—C2—C1 | 168.3 (9) | C22—Fe2—C24—C25 | 166.4 (8) |
C9—Fe1—C2—C3 | 48.1 (9) | C22—Fe2—C24—C28 | 46.5 (9) |
C10—Fe1—C2—C1 | −40.6 (9) | C23—Fe2—C24—C25 | −158.1 (4) |
C10—Fe1—C2—C3 | −160.8 (7) | C23—Fe2—C24—C28 | 82.1 (5) |
C1—Fe1—C3—C2 | 36.8 (3) | C25—Fe2—C24—C25 | 0.0 (4) |
C1—Fe1—C3—C4 | −81.3 (3) | C25—Fe2—C24—C28 | −119.9 (6) |
C2—Fe1—C3—C2 | 0.0 (3) | C26—Fe2—C24—C25 | 37.0 (4) |
C2—Fe1—C3—C4 | −118.1 (4) | C26—Fe2—C24—C28 | −82.8 (5) |
C4—Fe1—C3—C2 | 118.1 (4) | C27—Fe2—C24—C25 | 79.6 (4) |
C4—Fe1—C3—C4 | 0.0 (3) | C27—Fe2—C24—C28 | −40.3 (4) |
C5—Fe1—C3—C2 | 80.3 (3) | C28—Fe2—C24—C25 | 119.9 (6) |
C5—Fe1—C3—C4 | −37.8 (3) | C28—Fe2—C24—C28 | 0.0 (5) |
C6—Fe1—C3—C2 | −44.5 (9) | C19—Fe2—C25—C24 | 82.8 (5) |
C6—Fe1—C3—C4 | −162.7 (6) | C19—Fe2—C25—C26 | −157.8 (4) |
C7—Fe1—C3—C2 | −76.3 (4) | C20—Fe2—C25—C24 | 127.1 (4) |
C7—Fe1—C3—C4 | 165.6 (5) | C20—Fe2—C25—C26 | −113.5 (4) |
C8—Fe1—C3—C2 | −118.2 (4) | C21—Fe2—C25—C24 | 168.3 (5) |
C8—Fe1—C3—C4 | 123.7 (4) | C21—Fe2—C25—C26 | −72.3 (5) |
C9—Fe1—C3—C2 | −159.6 (4) | C22—Fe2—C25—C24 | −154.5 (8) |
C9—Fe1—C3—C4 | 82.3 (4) | C22—Fe2—C25—C26 | −35.1 (10) |
C10—Fe1—C3—C2 | 165.4 (9) | C23—Fe2—C25—C24 | 45.9 (8) |
C10—Fe1—C3—C4 | 47.3 (9) | C23—Fe2—C25—C26 | 165.3 (7) |
C1—Fe1—C4—C3 | 82.2 (3) | C24—Fe2—C25—C24 | 0.0 (4) |
C1—Fe1—C4—C5 | −37.5 (3) | C24—Fe2—C25—C26 | 119.4 (6) |
C2—Fe1—C4—C3 | 38.6 (3) | C26—Fe2—C25—C24 | −119.4 (6) |
C2—Fe1—C4—C5 | −81.0 (3) | C26—Fe2—C25—C26 | 0.0 (4) |
C3—Fe1—C4—C3 | 0.0 (3) | C27—Fe2—C25—C24 | −83.0 (5) |
C3—Fe1—C4—C5 | −119.6 (5) | C27—Fe2—C25—C26 | 36.4 (4) |
C5—Fe1—C4—C3 | 119.6 (4) | C28—Fe2—C25—C24 | −37.6 (4) |
C5—Fe1—C4—C5 | 0.0 (3) | C28—Fe2—C25—C26 | 81.9 (5) |
C6—Fe1—C4—C3 | 166.9 (4) | C19—Fe2—C26—C25 | 46.9 (8) |
C6—Fe1—C4—C5 | 47.3 (9) | C19—Fe2—C26—C27 | 167.3 (7) |
C7—Fe1—C4—C3 | −41.2 (8) | C20—Fe2—C26—C25 | 85.1 (5) |
C7—Fe1—C4—C5 | −160.8 (6) | C20—Fe2—C26—C27 | −154.6 (5) |
C8—Fe1—C4—C3 | −75.5 (5) | C21—Fe2—C26—C25 | 128.3 (4) |
C8—Fe1—C4—C5 | 164.8 (5) | C21—Fe2—C26—C27 | −111.4 (5) |
C9—Fe1—C4—C3 | −116.4 (4) | C22—Fe2—C26—C25 | 169.6 (5) |
C9—Fe1—C4—C5 | 124.0 (4) | C22—Fe2—C26—C27 | −70.1 (6) |
C10—Fe1—C4—C3 | −159.3 (4) | C23—Fe2—C26—C25 | −152.9 (8) |
C10—Fe1—C4—C5 | 81.0 (4) | C23—Fe2—C26—C27 | −32.6 (11) |
C1—Fe1—C5—C1 | 0.0 (3) | C24—Fe2—C26—C25 | −36.9 (4) |
C1—Fe1—C5—C4 | 119.2 (4) | C24—Fe2—C26—C27 | 83.4 (5) |
C2—Fe1—C5—C1 | −37.9 (3) | C25—Fe2—C26—C25 | 0.0 (4) |
C2—Fe1—C5—C4 | 81.4 (3) | C25—Fe2—C26—C27 | 120.3 (6) |
C3—Fe1—C5—C1 | −82.2 (3) | C27—Fe2—C26—C25 | −120.3 (6) |
C3—Fe1—C5—C4 | 37.1 (3) | C27—Fe2—C26—C27 | 0.0 (5) |
C4—Fe1—C5—C1 | −119.2 (4) | C28—Fe2—C26—C25 | −81.0 (4) |
C4—Fe1—C5—C4 | 0.0 (3) | C28—Fe2—C26—C27 | 39.3 (5) |
C6—Fe1—C5—C1 | 80.9 (4) | C19—Fe2—C27—C26 | −156.3 (8) |
C6—Fe1—C5—C4 | −159.9 (4) | C19—Fe2—C27—C28 | −38.1 (12) |
C7—Fe1—C5—C1 | 46.7 (9) | C20—Fe2—C27—C26 | 51.8 (9) |
C7—Fe1—C5—C4 | 165.9 (9) | C20—Fe2—C27—C28 | 170.0 (7) |
C8—Fe1—C5—C1 | −163.5 (6) | C21—Fe2—C27—C26 | 86.7 (5) |
C8—Fe1—C5—C4 | −44.2 (8) | C21—Fe2—C27—C28 | −155.1 (5) |
C9—Fe1—C5—C1 | 164.4 (4) | C22—Fe2—C27—C26 | 129.2 (5) |
C9—Fe1—C5—C4 | −76.4 (5) | C22—Fe2—C27—C28 | −112.6 (5) |
C10—Fe1—C5—C1 | 123.3 (4) | C23—Fe2—C27—C26 | 170.1 (5) |
C10—Fe1—C5—C4 | −117.5 (4) | C23—Fe2—C27—C28 | −71.7 (6) |
C1—Fe1—C6—C7 | −116.7 (4) | C24—Fe2—C27—C26 | −79.1 (5) |
C1—Fe1—C6—C10 | 123.2 (4) | C24—Fe2—C27—C28 | 39.1 (4) |
C2—Fe1—C6—C7 | −75.8 (4) | C25—Fe2—C27—C26 | −36.6 (4) |
C2—Fe1—C6—C10 | 164.1 (4) | C25—Fe2—C27—C28 | 81.7 (5) |
C3—Fe1—C6—C7 | −41.6 (8) | C26—Fe2—C27—C26 | 0.0 (4) |
C3—Fe1—C6—C10 | −161.6 (7) | C26—Fe2—C27—C28 | 118.2 (6) |
C4—Fe1—C6—C7 | 167.0 (4) | C28—Fe2—C27—C26 | −118.2 (6) |
C4—Fe1—C6—C10 | 47.0 (6) | C28—Fe2—C27—C28 | 0.0 (4) |
C5—Fe1—C6—C7 | −158.9 (4) | C19—Fe2—C28—C24 | −74.8 (5) |
C5—Fe1—C6—C10 | 81.1 (4) | C19—Fe2—C28—C27 | 169.2 (5) |
C7—Fe1—C6—C7 | 0.0 (3) | C20—Fe2—C28—C24 | −45.1 (12) |
C7—Fe1—C6—C10 | −120.1 (4) | C20—Fe2—C28—C27 | −161.1 (10) |
C8—Fe1—C6—C7 | 38.4 (3) | C21—Fe2—C28—C24 | 169.2 (8) |
C8—Fe1—C6—C10 | −81.6 (3) | C21—Fe2—C28—C27 | 53.3 (9) |
C9—Fe1—C6—C7 | 81.4 (3) | C22—Fe2—C28—C24 | −158.1 (5) |
C9—Fe1—C6—C10 | −38.7 (3) | C22—Fe2—C28—C27 | 86.0 (5) |
C10—Fe1—C6—C7 | 120.1 (4) | C23—Fe2—C28—C24 | −115.5 (4) |
C10—Fe1—C6—C10 | 0.0 (3) | C23—Fe2—C28—C27 | 128.6 (5) |
C1—Fe1—C7—C6 | 81.3 (4) | C24—Fe2—C28—C24 | 0.0 (4) |
C1—Fe1—C7—C8 | −160.4 (4) | C24—Fe2—C28—C27 | −115.9 (6) |
C2—Fe1—C7—C6 | 123.6 (4) | C25—Fe2—C28—C24 | 36.4 (4) |
C2—Fe1—C7—C8 | −118.1 (4) | C25—Fe2—C28—C27 | −79.6 (5) |
C3—Fe1—C7—C6 | 165.7 (4) | C26—Fe2—C28—C24 | 79.0 (4) |
C3—Fe1—C7—C8 | −76.1 (5) | C26—Fe2—C28—C27 | −36.9 (4) |
C4—Fe1—C7—C6 | −163.0 (6) | C27—Fe2—C28—C24 | 115.9 (6) |
C4—Fe1—C7—C8 | −44.8 (8) | C27—Fe2—C28—C27 | 0.0 (5) |
C5—Fe1—C7—C6 | 48.1 (8) | Fe1—C1—C2—Fe1 | 0.00 (3) |
C5—Fe1—C7—C8 | 166.4 (8) | Fe1—C1—C2—C3 | 59.1 (3) |
C6—Fe1—C7—C6 | 0.0 (3) | C5—C1—C2—Fe1 | −59.6 (3) |
C6—Fe1—C7—C8 | 118.2 (4) | C5—C1—C2—C3 | −0.5 (5) |
C8—Fe1—C7—C6 | −118.2 (4) | C11—C1—C2—Fe1 | 120.6 (4) |
C8—Fe1—C7—C8 | 0.0 (3) | C11—C1—C2—C3 | 179.8 (4) |
C9—Fe1—C7—C6 | −81.2 (3) | Fe1—C1—C5—Fe1 | 0.00 (3) |
C9—Fe1—C7—C8 | 37.0 (3) | Fe1—C1—C5—C4 | −59.3 (3) |
C10—Fe1—C7—C6 | −37.2 (3) | C2—C1—C5—Fe1 | 59.4 (3) |
C10—Fe1—C7—C8 | 81.0 (4) | C2—C1—C5—C4 | 0.0 (5) |
C1—Fe1—C8—C7 | 45.8 (8) | C11—C1—C5—Fe1 | −120.8 (4) |
C1—Fe1—C8—C9 | 164.9 (8) | C11—C1—C5—C4 | 179.8 (4) |
C2—Fe1—C8—C7 | 80.8 (4) | Fe1—C1—C11—C12 | −127.2 (3) |
C2—Fe1—C8—C9 | −160.1 (4) | Fe1—C1—C11—C16 | 54.1 (4) |
C3—Fe1—C8—C7 | 123.7 (4) | C2—C1—C11—C12 | 142.7 (5) |
C3—Fe1—C8—C9 | −117.3 (4) | C2—C1—C11—C16 | −36.0 (7) |
C4—Fe1—C8—C7 | 164.6 (5) | C5—C1—C11—C12 | −37.0 (7) |
C4—Fe1—C8—C9 | −76.3 (5) | C5—C1—C11—C16 | 144.3 (5) |
C5—Fe1—C8—C7 | −161.4 (6) | Fe1—C2—C3—Fe1 | 0.00 (3) |
C5—Fe1—C8—C9 | −42.3 (8) | Fe1—C2—C3—C4 | 60.3 (4) |
C6—Fe1—C8—C7 | −38.0 (3) | C1—C2—C3—Fe1 | −59.6 (3) |
C6—Fe1—C8—C9 | 81.1 (3) | C1—C2—C3—C4 | 0.7 (6) |
C7—Fe1—C8—C7 | 0.0 (3) | Fe1—C3—C4—Fe1 | 0.00 (3) |
C7—Fe1—C8—C9 | 119.1 (5) | Fe1—C3—C4—C5 | 59.1 (3) |
C9—Fe1—C8—C7 | −119.1 (5) | C2—C3—C4—Fe1 | −59.8 (3) |
C9—Fe1—C8—C9 | 0.0 (3) | C2—C3—C4—C5 | −0.7 (6) |
C10—Fe1—C8—C7 | −81.9 (3) | Fe1—C4—C5—Fe1 | 0.00 (3) |
C10—Fe1—C8—C9 | 37.2 (3) | Fe1—C4—C5—C1 | 59.6 (3) |
C1—Fe1—C9—C8 | −159.6 (5) | C3—C4—C5—Fe1 | −59.2 (4) |
C1—Fe1—C9—C10 | −39.1 (7) | C3—C4—C5—C1 | 0.4 (6) |
C2—Fe1—C9—C8 | 46.1 (9) | Fe1—C6—C7—Fe1 | 0.00 (3) |
C2—Fe1—C9—C10 | 166.6 (8) | Fe1—C6—C7—C8 | −59.8 (3) |
C3—Fe1—C9—C8 | 80.7 (4) | C10—C6—C7—Fe1 | 59.2 (4) |
C3—Fe1—C9—C10 | −158.8 (4) | C10—C6—C7—C8 | −0.6 (6) |
C4—Fe1—C9—C8 | 123.1 (4) | Fe1—C6—C10—Fe1 | 0.00 (3) |
C4—Fe1—C9—C10 | −116.4 (4) | Fe1—C6—C10—C9 | 60.4 (3) |
C5—Fe1—C9—C8 | 165.3 (4) | C7—C6—C10—Fe1 | −59.4 (4) |
C5—Fe1—C9—C10 | −74.2 (4) | C7—C6—C10—C9 | 1.0 (6) |
C6—Fe1—C9—C8 | −81.9 (4) | Fe1—C7—C8—Fe1 | 0.00 (3) |
C6—Fe1—C9—C10 | 38.6 (3) | Fe1—C7—C8—C9 | −59.8 (4) |
C7—Fe1—C9—C8 | −38.2 (3) | C6—C7—C8—Fe1 | 59.8 (4) |
C7—Fe1—C9—C10 | 82.4 (3) | C6—C7—C8—C9 | 0.0 (6) |
C8—Fe1—C9—C8 | 0.0 (3) | Fe1—C8—C9—Fe1 | 0.00 (3) |
C8—Fe1—C9—C10 | 120.5 (5) | Fe1—C8—C9—C10 | −58.8 (4) |
C10—Fe1—C9—C8 | −120.5 (5) | C7—C8—C9—Fe1 | 59.4 (4) |
C10—Fe1—C9—C10 | 0.0 (3) | C7—C8—C9—C10 | 0.6 (6) |
C1—Fe1—C10—C6 | −76.0 (4) | Fe1—C9—C10—Fe1 | 0.00 (3) |
C1—Fe1—C10—C9 | 166.6 (4) | Fe1—C9—C10—C6 | −60.3 (3) |
C2—Fe1—C10—C6 | −45.2 (9) | C8—C9—C10—Fe1 | 59.3 (4) |
C2—Fe1—C10—C9 | −162.7 (7) | C8—C9—C10—C6 | −1.0 (6) |
C3—Fe1—C10—C6 | 166.5 (9) | C1—C11—C12—C13 | −179.7 (4) |
C3—Fe1—C10—C9 | 49.0 (9) | C16—C11—C12—C13 | −1.0 (7) |
C4—Fe1—C10—C6 | −159.9 (4) | C1—C11—C16—C15 | 179.5 (4) |
C4—Fe1—C10—C9 | 82.6 (5) | C12—C11—C16—C15 | 0.8 (7) |
C5—Fe1—C10—C6 | −117.2 (4) | C11—C12—C13—C14 | 0.2 (7) |
C5—Fe1—C10—C9 | 125.3 (4) | C12—C13—C14—C15 | 0.7 (7) |
C6—Fe1—C10—C6 | 0.0 (3) | C12—C13—C14—C17 | −178.7 (4) |
C6—Fe1—C10—C9 | −117.5 (4) | C13—C14—C15—C16 | −0.9 (7) |
C7—Fe1—C10—C6 | 37.0 (3) | C17—C14—C15—C16 | 178.5 (4) |
C7—Fe1—C10—C9 | −80.4 (3) | C13—C14—C17—O1 | 64.2 (5) |
C8—Fe1—C10—C6 | 81.2 (3) | C13—C14—C17—C18 | −57.0 (6) |
C8—Fe1—C10—C9 | −36.3 (3) | C15—C14—C17—O1 | −115.2 (5) |
C9—Fe1—C10—C6 | 117.5 (4) | C15—C14—C17—C18 | 123.5 (5) |
C9—Fe1—C10—C9 | 0.0 (3) | C14—C15—C16—C11 | 0.2 (7) |
C20—Fe2—C19—C20 | 0.0 (3) | Fe2—C19—C20—Fe2 | 0.00 (3) |
C20—Fe2—C19—C23 | 118.2 (4) | Fe2—C19—C20—C21 | 58.8 (3) |
C20—Fe2—C19—C29 | −120.1 (5) | C23—C19—C20—Fe2 | −59.3 (3) |
C21—Fe2—C19—C20 | −37.4 (3) | C23—C19—C20—C21 | −0.5 (5) |
C21—Fe2—C19—C23 | 80.8 (3) | C29—C19—C20—Fe2 | 121.3 (4) |
C21—Fe2—C19—C29 | −157.4 (4) | C29—C19—C20—C21 | −179.9 (4) |
C22—Fe2—C19—C20 | −80.6 (3) | Fe2—C19—C23—Fe2 | 0.00 (3) |
C22—Fe2—C19—C23 | 37.6 (3) | Fe2—C19—C23—C22 | −60.0 (3) |
C22—Fe2—C19—C29 | 159.3 (4) | C20—C19—C23—Fe2 | 60.0 (3) |
C23—Fe2—C19—C20 | −118.2 (4) | C20—C19—C23—C22 | −0.0 (5) |
C23—Fe2—C19—C23 | 0.0 (3) | C29—C19—C23—Fe2 | −120.6 (4) |
C23—Fe2—C19—C29 | 121.8 (5) | C29—C19—C23—C22 | 179.4 (4) |
C24—Fe2—C19—C20 | 127.8 (4) | Fe2—C19—C29—C30 | −80.3 (4) |
C24—Fe2—C19—C23 | −114.0 (4) | Fe2—C19—C29—C34 | 101.6 (4) |
C24—Fe2—C19—C29 | 7.7 (6) | C20—C19—C29—C30 | −170.7 (5) |
C25—Fe2—C19—C20 | 86.5 (4) | C20—C19—C29—C34 | 11.2 (7) |
C25—Fe2—C19—C23 | −155.3 (5) | C23—C19—C29—C30 | 9.9 (7) |
C25—Fe2—C19—C29 | −33.6 (6) | C23—C19—C29—C34 | −168.2 (5) |
C26—Fe2—C19—C20 | 54.2 (6) | Fe2—C20—C21—Fe2 | 0.00 (3) |
C26—Fe2—C19—C23 | 172.4 (5) | Fe2—C20—C21—C22 | 59.3 (3) |
C26—Fe2—C19—C29 | −65.9 (7) | C19—C20—C21—Fe2 | −58.5 (3) |
C27—Fe2—C19—C20 | −160.2 (9) | C19—C20—C21—C22 | 0.8 (5) |
C27—Fe2—C19—C23 | −42.0 (10) | Fe2—C21—C22—Fe2 | 0.00 (3) |
C27—Fe2—C19—C29 | 79.7 (10) | Fe2—C21—C22—C23 | 59.0 (3) |
C28—Fe2—C19—C20 | 169.1 (6) | C20—C21—C22—Fe2 | −59.8 (3) |
C28—Fe2—C19—C23 | −72.8 (5) | C20—C21—C22—C23 | −0.8 (6) |
C28—Fe2—C19—C29 | 49.0 (7) | Fe2—C22—C23—Fe2 | 0.00 (3) |
C19—Fe2—C20—C19 | 0.0 (3) | Fe2—C22—C23—C19 | 60.2 (3) |
C19—Fe2—C20—C21 | −119.1 (4) | C21—C22—C23—Fe2 | −59.6 (4) |
C21—Fe2—C20—C19 | 119.1 (4) | C21—C22—C23—C19 | 0.5 (6) |
C21—Fe2—C20—C21 | 0.0 (3) | Fe2—C24—C25—Fe2 | 0.00 (3) |
C22—Fe2—C20—C19 | 82.0 (3) | Fe2—C24—C25—C26 | −59.4 (4) |
C22—Fe2—C20—C21 | −37.0 (3) | C28—C24—C25—Fe2 | 59.9 (5) |
C23—Fe2—C20—C19 | 38.2 (3) | C28—C24—C25—C26 | 0.5 (8) |
C23—Fe2—C20—C21 | −80.9 (3) | Fe2—C24—C28—Fe2 | 0.00 (3) |
C24—Fe2—C20—C19 | −73.1 (5) | Fe2—C24—C28—C27 | 59.9 (5) |
C24—Fe2—C20—C21 | 167.8 (6) | C25—C24—C28—Fe2 | −60.4 (5) |
C25—Fe2—C20—C19 | −113.1 (4) | C25—C24—C28—C27 | −0.4 (8) |
C25—Fe2—C20—C21 | 127.9 (4) | Fe2—C25—C26—Fe2 | 0.00 (3) |
C26—Fe2—C20—C19 | −155.1 (5) | Fe2—C25—C26—C27 | −59.9 (5) |
C26—Fe2—C20—C21 | 85.8 (5) | C24—C25—C26—Fe2 | 59.5 (5) |
C27—Fe2—C20—C19 | 169.9 (6) | C24—C25—C26—C27 | −0.4 (8) |
C27—Fe2—C20—C21 | 50.8 (8) | Fe2—C26—C27—Fe2 | 0.00 (3) |
C28—Fe2—C20—C19 | −37.2 (12) | Fe2—C26—C27—C28 | −60.2 (5) |
C28—Fe2—C20—C21 | −156.3 (10) | C25—C26—C27—Fe2 | 60.3 (5) |
C19—Fe2—C21—C20 | 38.2 (3) | C25—C26—C27—C28 | 0.1 (8) |
C19—Fe2—C21—C22 | −81.7 (3) | Fe2—C27—C28—Fe2 | 0.00 (3) |
C20—Fe2—C21—C20 | 0.0 (3) | Fe2—C27—C28—C24 | −60.5 (4) |
C20—Fe2—C21—C22 | −119.9 (4) | C26—C27—C28—Fe2 | 60.7 (5) |
C22—Fe2—C21—C20 | 119.9 (4) | C26—C27—C28—C24 | 0.2 (8) |
C22—Fe2—C21—C22 | 0.0 (3) | C19—C29—C30—C31 | −179.2 (4) |
C23—Fe2—C21—C20 | 82.2 (3) | C34—C29—C30—C31 | −1.0 (7) |
C23—Fe2—C21—C22 | −37.8 (3) | C19—C29—C34—C33 | 178.8 (4) |
C24—Fe2—C21—C20 | −42.1 (12) | C30—C29—C34—C33 | 0.7 (7) |
C24—Fe2—C21—C22 | −162.1 (10) | C29—C30—C31—C32 | 0.3 (7) |
C25—Fe2—C21—C20 | −73.5 (5) | C30—C31—C32—C33 | 0.8 (7) |
C25—Fe2—C21—C22 | 166.6 (5) | C30—C31—C32—C35 | 179.1 (4) |
C26—Fe2—C21—C20 | −113.3 (4) | C31—C32—C33—C34 | −1.2 (7) |
C26—Fe2—C21—C22 | 126.8 (5) | C35—C32—C33—C34 | −179.5 (4) |
C27—Fe2—C21—C20 | −155.3 (5) | C31—C32—C35—O2 | 52.2 (6) |
C27—Fe2—C21—C22 | 84.8 (5) | C31—C32—C35—C36 | −64.8 (6) |
C28—Fe2—C21—C20 | 167.3 (5) | C33—C32—C35—O2 | −129.5 (5) |
C28—Fe2—C21—C22 | 47.4 (7) | C33—C32—C35—C36 | 113.4 (5) |
C19—Fe2—C22—C21 | 81.7 (3) | C32—C33—C34—C29 | 0.5 (7) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H18···O2 | 0.74 | 2.04 | 2.779 (4) | 178 |
O2—H36···O1i | 0.72 | 2.04 | 2.750 (5) | 169 |
Symmetry code: (i) −x+1/2, y−1/2, −z+1. |
Experimental details
| (I) | (II) |
Crystal data |
Chemical formula | C18H18FeO | C18H18FeO |
Mr | 306.17 | 306.17 |
Crystal system, space group | Monoclinic, C2 | Monoclinic, C2 |
Temperature (K) | 296 | 296 |
a, b, c (Å) | 29.033 (2), 5.943 (2), 16.753 (2) | 29.042 (2), 5.946 (3), 16.753 (2) |
β (°) | 90.562 (7) | 90.587 (8) |
V (Å3) | 2890.5 (11) | 2892.8 (15) |
Z | 8 | 8 |
Radiation type | Cu Kα | Cu Kα |
µ (mm−1) | 8.29 | 8.28 |
Crystal size (mm) | 0.80 × 0.12 × 0.04 | 0.50 × 0.17 × 0.07 |
|
Data collection |
Diffractometer | Rigaku AFC5R diffractometer | Rigaku AFC5R diffractometer |
Absorption correction | Numerical (NUMABS; Higashi, 1999) | Numerical (NUMABS; Higashi, 1999) |
Tmin, Tmax | 0.194, 0.718 | 0.150, 0.585 |
No. of measured, independent and observed [F2 > 2.0σ(F2)] reflections | 4415, 4012, 3411 | 4383, 3984, 3437 |
Rint | 0.035 | 0.054 |
(sin θ/λ)max (Å−1) | 0.610 | 0.610 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.029, 0.066, 1.00 | 0.035, 0.077, 1.00 |
No. of reflections | 4012 | 3984 |
No. of parameters | 398 | 398 |
No. of restraints | ? | ? |
H-atom treatment | H-atom parameters constrained | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.43, −0.49 | 0.41, −0.45 |
Absolute structure | Flack (1983); 920 Friedel pairs | Flack (1983); 927 Friedel pairs |
Absolute structure parameter | −0.021 (5) | 0.000 (6) |
Selected bond lengths (Å) for (I) topFe1—C1 | 2.050 (3) | C7—C8 | 1.422 (6) |
Fe1—C2 | 2.040 (4) | C8—C9 | 1.394 (7) |
Fe1—C3 | 2.050 (4) | C9—C10 | 1.410 (5) |
Fe1—C4 | 2.040 (4) | C11—C12 | 1.388 (5) |
Fe1—C5 | 2.036 (3) | C11—C16 | 1.387 (5) |
Fe1—C6 | 2.033 (3) | C12—C13 | 1.395 (4) |
Fe1—C7 | 2.035 (4) | C13—C14 | 1.380 (6) |
Fe1—C8 | 2.040 (3) | C14—C15 | 1.374 (5) |
Fe1—C9 | 2.044 (4) | C14—C17 | 1.514 (4) |
Fe1—C10 | 2.038 (4) | C15—C16 | 1.387 (4) |
Fe2—C19 | 2.052 (3) | C17—C18 | 1.515 (4) |
Fe2—C20 | 2.025 (4) | C19—C20 | 1.422 (5) |
Fe2—C21 | 2.033 (4) | C19—C23 | 1.436 (5) |
Fe2—C22 | 2.044 (3) | C19—C29 | 1.477 (4) |
Fe2—C23 | 2.049 (3) | C20—C21 | 1.413 (5) |
Fe2—C24 | 2.018 (3) | C21—C22 | 1.395 (6) |
Fe2—C25 | 2.019 (4) | C22—C23 | 1.424 (5) |
Fe2—C26 | 2.027 (4) | C24—C25 | 1.400 (7) |
Fe2—C27 | 2.033 (5) | C24—C28 | 1.377 (8) |
Fe2—C28 | 2.036 (4) | C25—C26 | 1.411 (8) |
O1—C17 | 1.437 (5) | C26—C27 | 1.369 (9) |
O2—C35 | 1.424 (4) | C27—C28 | 1.379 (6) |
C1—C2 | 1.418 (5) | C29—C30 | 1.403 (5) |
C1—C5 | 1.422 (5) | C29—C34 | 1.382 (5) |
C1—C11 | 1.482 (4) | C30—C31 | 1.396 (4) |
C2—C3 | 1.412 (5) | C31—C32 | 1.352 (6) |
C3—C4 | 1.410 (6) | C32—C33 | 1.383 (5) |
C4—C5 | 1.417 (5) | C32—C35 | 1.523 (4) |
C6—C7 | 1.414 (6) | C33—C34 | 1.385 (4) |
C6—C10 | 1.414 (7) | C35—C36 | 1.506 (6) |
Hydrogen-bond geometry (Å, º) for (I) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H18···O2 | 0.77 | 2.01 | 2.780 (3) | 173.2 |
O2—H36···O1i | 0.73 | 2.02 | 2.738 (4) | 165.3 |
Symmetry code: (i) −x+1/2, y+1/2, −z+1. |
Selected bond lengths (Å) for (II) topFe1—C1 | 2.045 (4) | C7—C8 | 1.422 (6) |
Fe1—C2 | 2.031 (4) | C8—C9 | 1.380 (8) |
Fe1—C3 | 2.036 (5) | C9—C10 | 1.412 (7) |
Fe1—C4 | 2.041 (5) | C11—C12 | 1.382 (6) |
Fe1—C5 | 2.041 (5) | C11—C16 | 1.392 (7) |
Fe1—C6 | 2.031 (4) | C12—C13 | 1.392 (5) |
Fe1—C7 | 2.038 (5) | C13—C14 | 1.386 (6) |
Fe1—C8 | 2.039 (5) | C14—C15 | 1.371 (7) |
Fe1—C9 | 2.036 (4) | C14—C17 | 1.523 (5) |
Fe1—C10 | 2.033 (5) | C15—C16 | 1.393 (5) |
Fe2—C19 | 2.048 (4) | C17—C18 | 1.502 (6) |
Fe2—C20 | 2.065 (4) | C19—C20 | 1.446 (6) |
Fe2—C21 | 2.047 (4) | C19—C23 | 1.416 (6) |
Fe2—C22 | 2.042 (5) | C19—C29 | 1.477 (5) |
Fe2—C23 | 2.027 (5) | C20—C21 | 1.413 (6) |
Fe2—C24 | 2.024 (4) | C21—C22 | 1.401 (8) |
Fe2—C25 | 2.036 (6) | C22—C23 | 1.411 (6) |
Fe2—C26 | 2.019 (6) | C24—C25 | 1.36 (1) |
Fe2—C27 | 2.017 (4) | C24—C28 | 1.401 (9) |
Fe2—C28 | 2.034 (5) | C25—C26 | 1.361 (7) |
O1—C17 | 1.427 (6) | C26—C27 | 1.348 (11) |
O2—C35 | 1.443 (5) | C27—C28 | 1.44 (1) |
C1—C2 | 1.401 (6) | C29—C30 | 1.379 (6) |
C1—C5 | 1.410 (6) | C29—C34 | 1.392 (6) |
C1—C11 | 1.496 (5) | C30—C31 | 1.382 (5) |
C2—C3 | 1.421 (6) | C31—C32 | 1.382 (6) |
C3—C4 | 1.397 (8) | C32—C33 | 1.361 (7) |
C4—C5 | 1.425 (7) | C32—C35 | 1.503 (5) |
C6—C7 | 1.402 (8) | C33—C34 | 1.389 (5) |
C6—C10 | 1.407 (7) | C35—C36 | 1.525 (8) |
Hydrogen-bond geometry (Å, º) for (II) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H18···O2 | 0.74 | 2.04 | 2.779 (4) | 178.1 |
O2—H36···O1i | 0.72 | 2.04 | 2.750 (5) | 169.2 |
Symmetry code: (i) −x+1/2, y−1/2, −z+1. |
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