The absolute configuration of the title compound, C17H18FeO or [Fe(C5H5)(C12H13O)], has been unambiguously determined from a data set with many Friedel pairs. Two molecules were found in the asymmetric unit, both with the same configuration.
Supporting information
CCDC reference: 200718
Key indicators
- Single-crystal X-ray study
- T = 120 K
- Mean (C-C) = 0.017 Å
- R factor = 0.111
- wR factor = 0.301
- Data-to-parameter ratio = 12.6
checkCIF results
No syntax errors found
Alert Level B:
RINTA_01 Alert B The value of Rint is greater than 0.15
Rint given 0.194
| Author response: The quality of the crystals was not very good, and this is apparent
from the final R and wR values, as well as from R~int~, but, in spite of
several attempts, it was not possible to obtain better crystals or data, so,
due to the importance of the chemistry involved we decided to solve and
refine the structure with the best data available.
|
PLAT_111 Alert B ADDSYM Detects (Pseudo) Centre of Symmetry ... 94 Perc Fit
| Author response: Careful analysis using the options CALC ADDSYM EXACT and CALC
NEWSYMM of PLATON shows "no obvious spacegroup change needed/suggested" and
assigns an 83% probability to spacegroup P1. Moreover, both chiral centers,
C4A and C4B, are detected as having the same configuration: R.
|
PLAT_113 Alert B ADDSYM Suggests Possible Pseudo/New Spacegroup P-1
| Author response: Same as above.
|
Alert Level C:
RFACG_01 Alert C The value of the R factor is > 0.10
R factor given 0.111
RFACR_01 Alert C The value of the weighted R factor is > 0.25
Weighted R factor given 0.301
General Notes
ABSTM_02 When printed, the submitted absorption T values will be replaced
by the scaled T values. Since the ratio of scaled T's is
identical to the ratio of reported T values, the scaling does
not imply a change to the absorption corrections used in the
study.
Ratio of Tmax expected/reported 0.811
Tmax scaled 0.409 Tmin scaled 0.181
REFLT_03
From the CIF: _diffrn_reflns_theta_max 69.78
From the CIF: _reflns_number_total 4363
Count of symmetry unique reflns 2512
Completeness (_total/calc) 173.69%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 1851
Fraction of Friedel pairs measured 0.737
Are heavy atom types Z>Si present yes
Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
0 Alert Level A = Potentially serious problem
3 Alert Level B = Potential problem
2 Alert Level C = Please check
Data collection: COLLECT (Nonius, 1997-2000); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: DIRDIF97 (Beurskens et al., 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
(+)-(
R,
E)-2-Ethylidene-4-ferrocenylcyclopentanone
top
Crystal data top
[Fe(C5H5)(C12H13O)] | Z = 2 |
Mr = 294.16 | F(000) = 308 |
Triclinic, P1 | Dx = 1.465 Mg m−3 |
a = 7.938 (2) Å | Cu Kα radiation, λ = 1.54178 Å |
b = 9.5038 (14) Å | Cell parameters from 2303 reflections |
c = 9.906 (3) Å | θ = 1.8–30.0° |
α = 100.765 (13)° | µ = 8.95 mm−1 |
β = 102.87 (2)° | T = 120 K |
γ = 107.855 (10)° | Prismatic, orange |
V = 666.7 (3) Å3 | 0.18 × 0.13 × 0.10 mm |
Data collection top
Nonius KappaCCD diffractometer | 4363 independent reflections |
Radiation source: fine-focus sealed tube | 3578 reflections with I > 2σ(I) |
Horizonally mounted graphite crystal monochromator | Rint = 0.194 |
Detector resolution: 9 pixels mm-1 | θmax = 69.8°, θmin = 4.8° |
CCD scans | h = −9→9 |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | k = −11→11 |
Tmin = 0.223, Tmax = 0.504 | l = −12→11 |
20199 measured reflections | |
Refinement top
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)] = 0.111 | H-atom parameters constrained |
wR(F2) = 0.301 | w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.17 | (Δ/σ)max < 0.001 |
4363 reflections | Δρmax = 0.76 e Å−3 |
345 parameters | Δρmin = −0.76 e Å−3 |
3 restraints | Absolute structure: Flack (1983), 1933 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.013 (6) |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
C1A | 0.6408 (18) | −0.0361 (12) | 0.3905 (12) | 0.062 (3) | |
O1A | 0.6613 (13) | −0.1436 (8) | 0.4285 (9) | 0.077 (3) | |
C2A | 0.7638 (15) | 0.1297 (11) | 0.4572 (12) | 0.055 (3) | |
C3A | 0.6862 (16) | 0.2271 (11) | 0.3785 (13) | 0.060 (3) | |
H31A | 0.7631 | 0.2674 | 0.3182 | 0.072* | |
H32A | 0.6813 | 0.3149 | 0.4472 | 0.072* | |
C4A | 0.4880 (15) | 0.1186 (11) | 0.2833 (11) | 0.061 (2) | |
H4A | 0.4011 | 0.1246 | 0.3414 | 0.073* | |
C5A | 0.4941 (17) | −0.0428 (12) | 0.2587 (13) | 0.065 (3) | |
H51A | 0.3719 | −0.1191 | 0.2497 | 0.078* | |
H52A | 0.5282 | −0.0712 | 0.1701 | 0.078* | |
C6A | 0.9167 (17) | 0.1681 (13) | 0.5664 (13) | 0.062 (3) | |
H6A | 0.9416 | 0.0874 | 0.6007 | 0.074* | |
C7A | 1.0521 (18) | 0.3281 (12) | 0.6394 (13) | 0.068 (3) | |
H71A | 1.0045 | 0.4011 | 0.6014 | 0.103* | |
H72A | 1.1711 | 0.3381 | 0.6213 | 0.103* | |
H73A | 1.0696 | 0.3501 | 0.7433 | 0.103* | |
Fe1A | 0.26977 (15) | 0.29880 (12) | 0.12784 (12) | 0.0549 (5) | |
C8A | 0.4211 (16) | 0.1608 (11) | 0.1476 (13) | 0.061 (3) | |
C9A | 0.2377 (15) | 0.0763 (11) | 0.0448 (11) | 0.055 (2) | |
H9A | 0.1460 | −0.0120 | 0.0511 | 0.065* | |
C10A | 0.2214 (16) | 0.1514 (12) | −0.0683 (13) | 0.058 (3) | |
H10A | 0.1174 | 0.1196 | −0.1514 | 0.070* | |
C11A | 0.3861 (18) | 0.2804 (11) | −0.0348 (12) | 0.065 (3) | |
H11A | 0.4103 | 0.3520 | −0.0899 | 0.077* | |
C12A | 0.5086 (16) | 0.2847 (12) | 0.0947 (13) | 0.063 (3) | |
H12A | 0.6304 | 0.3587 | 0.1397 | 0.075* | |
C13A | 0.268 (2) | 0.3896 (15) | 0.3324 (14) | 0.075 (4) | |
H13A | 0.3369 | 0.3813 | 0.4203 | 0.090* | |
C14A | 0.0893 (19) | 0.2875 (14) | 0.2473 (15) | 0.069 (3) | |
H14A | 0.0183 | 0.1966 | 0.2656 | 0.082* | |
C15A | 0.035 (2) | 0.3446 (15) | 0.1301 (16) | 0.074 (4) | |
H15A | −0.0819 | 0.2999 | 0.0575 | 0.089* | |
C16A | 0.186 (2) | 0.4832 (13) | 0.1378 (15) | 0.073 (3) | |
H16A | 0.1872 | 0.5440 | 0.0717 | 0.087* | |
C17A | 0.3290 (18) | 0.5085 (13) | 0.2640 (14) | 0.066 (3) | |
H17A | 0.4460 | 0.5905 | 0.2980 | 0.079* | |
C1B | 0.3849 (17) | 1.0250 (12) | 0.6248 (12) | 0.054 (2) | |
O1B | 0.3735 (13) | 1.1359 (9) | 0.5844 (9) | 0.070 (2) | |
C2B | 0.2527 (16) | 0.8638 (12) | 0.5593 (12) | 0.055 (2) | |
C3B | 0.3158 (15) | 0.7641 (12) | 0.6424 (11) | 0.056 (2) | |
H31B | 0.3887 | 0.7141 | 0.5957 | 0.067* | |
H32B | 0.2093 | 0.6840 | 0.6532 | 0.067* | |
C4B | 0.4381 (14) | 0.8807 (10) | 0.7898 (11) | 0.058 (2) | |
H4B | 0.3508 | 0.9065 | 0.8400 | 0.069* | |
C5B | 0.5335 (15) | 1.0230 (10) | 0.7476 (11) | 0.056 (2) | |
H51B | 0.5758 | 1.1168 | 0.8286 | 0.067* | |
H52B | 0.6413 | 1.0151 | 0.7166 | 0.067* | |
C6B | 0.0991 (16) | 0.8248 (12) | 0.4448 (12) | 0.057 (3) | |
H6B | 0.0788 | 0.9058 | 0.4083 | 0.069* | |
C7B | −0.0394 (17) | 0.6672 (12) | 0.3721 (13) | 0.068 (3) | |
H71B | −0.0163 | 0.5972 | 0.4288 | 0.101* | |
H72B | −0.0287 | 0.6325 | 0.2758 | 0.101* | |
H73B | −0.1644 | 0.6680 | 0.3636 | 0.101* | |
Fe1B | 0.72883 (15) | 0.70209 (12) | 0.87101 (12) | 0.0553 (5) | |
C8B | 0.5558 (16) | 0.8263 (13) | 0.8891 (12) | 0.062 (3) | |
C9B | 0.7427 (15) | 0.9125 (11) | 0.9814 (11) | 0.053 (2) | |
H9B | 0.8222 | 1.0087 | 0.9781 | 0.063* | |
C10B | 0.7858 (17) | 0.8272 (13) | 1.0778 (14) | 0.066 (3) | |
H10B | 0.8999 | 0.8580 | 1.1515 | 0.079* | |
C11B | 0.6345 (17) | 0.6906 (12) | 1.0478 (11) | 0.061 (3) | |
H11B | 0.6281 | 0.6141 | 1.0980 | 0.073* | |
C12B | 0.4922 (14) | 0.6860 (10) | 0.9293 (11) | 0.054 (2) | |
H12B | 0.3755 | 0.6045 | 0.8845 | 0.064* | |
C13B | 0.7239 (18) | 0.6353 (13) | 0.6609 (13) | 0.063 (3) | |
H13B | 0.6523 | 0.6544 | 0.5808 | 0.076* | |
C14B | 0.9046 (17) | 0.7328 (13) | 0.7514 (15) | 0.068 (3) | |
H14B | 0.9747 | 0.8295 | 0.7421 | 0.082* | |
C15B | 0.9618 (18) | 0.6637 (14) | 0.8553 (16) | 0.074 (4) | |
H15B | 1.0778 | 0.7036 | 0.9284 | 0.089* | |
C16B | 0.8171 (19) | 0.5243 (13) | 0.8328 (14) | 0.068 (3) | |
H16B | 0.8167 | 0.4536 | 0.8892 | 0.081* | |
C17B | 0.6719 (18) | 0.5074 (14) | 0.7115 (15) | 0.072 (4) | |
H17B | 0.5577 | 0.4225 | 0.6714 | 0.087* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1A | 0.072 (7) | 0.058 (5) | 0.051 (5) | 0.024 (5) | 0.010 (5) | 0.014 (4) |
O1A | 0.095 (6) | 0.051 (4) | 0.069 (5) | 0.019 (4) | 0.001 (4) | 0.018 (3) |
C2A | 0.051 (6) | 0.056 (5) | 0.060 (6) | 0.024 (4) | 0.014 (5) | 0.017 (4) |
C3A | 0.065 (7) | 0.051 (5) | 0.059 (6) | 0.020 (4) | 0.016 (5) | 0.009 (4) |
C4A | 0.060 (5) | 0.062 (5) | 0.059 (5) | 0.026 (4) | 0.011 (5) | 0.014 (4) |
C5A | 0.069 (7) | 0.056 (5) | 0.068 (7) | 0.024 (5) | 0.013 (5) | 0.022 (5) |
C6A | 0.061 (6) | 0.066 (6) | 0.058 (6) | 0.027 (5) | 0.015 (5) | 0.012 (5) |
C7A | 0.069 (7) | 0.057 (5) | 0.066 (7) | 0.017 (5) | 0.008 (6) | 0.013 (5) |
Fe1A | 0.0555 (9) | 0.0524 (8) | 0.0545 (9) | 0.0195 (7) | 0.0153 (8) | 0.0110 (7) |
C8A | 0.057 (6) | 0.052 (5) | 0.066 (6) | 0.019 (4) | 0.005 (5) | 0.014 (4) |
C9A | 0.049 (5) | 0.055 (4) | 0.055 (5) | 0.014 (4) | 0.018 (4) | 0.011 (4) |
C10A | 0.053 (5) | 0.054 (5) | 0.057 (6) | 0.015 (4) | 0.012 (5) | 0.006 (4) |
C11A | 0.083 (8) | 0.053 (5) | 0.056 (6) | 0.025 (5) | 0.019 (5) | 0.015 (4) |
C12A | 0.057 (6) | 0.057 (5) | 0.073 (7) | 0.022 (4) | 0.014 (5) | 0.019 (5) |
C13A | 0.075 (8) | 0.082 (7) | 0.060 (7) | 0.029 (6) | 0.016 (6) | 0.004 (5) |
C14A | 0.068 (7) | 0.069 (6) | 0.083 (8) | 0.024 (5) | 0.053 (6) | 0.018 (6) |
C15A | 0.071 (8) | 0.072 (7) | 0.077 (8) | 0.036 (6) | 0.013 (7) | 0.008 (6) |
C16A | 0.075 (8) | 0.060 (6) | 0.080 (8) | 0.028 (6) | 0.016 (6) | 0.017 (5) |
C17A | 0.067 (7) | 0.057 (5) | 0.076 (7) | 0.017 (5) | 0.041 (6) | 0.014 (5) |
C1B | 0.065 (6) | 0.057 (5) | 0.051 (5) | 0.030 (5) | 0.025 (5) | 0.018 (4) |
O1B | 0.081 (5) | 0.065 (4) | 0.063 (5) | 0.030 (4) | 0.014 (4) | 0.020 (3) |
C2B | 0.055 (6) | 0.062 (5) | 0.059 (6) | 0.025 (5) | 0.025 (5) | 0.021 (5) |
C3B | 0.052 (5) | 0.062 (5) | 0.053 (5) | 0.022 (4) | 0.017 (4) | 0.011 (4) |
C4B | 0.063 (5) | 0.055 (4) | 0.059 (5) | 0.022 (4) | 0.026 (5) | 0.015 (4) |
C5B | 0.059 (6) | 0.050 (4) | 0.051 (5) | 0.010 (4) | 0.015 (4) | 0.012 (4) |
C6B | 0.064 (6) | 0.062 (5) | 0.057 (6) | 0.029 (5) | 0.026 (5) | 0.020 (5) |
C7B | 0.065 (7) | 0.068 (6) | 0.069 (7) | 0.030 (5) | 0.013 (6) | 0.016 (5) |
Fe1B | 0.0554 (9) | 0.0500 (8) | 0.0566 (9) | 0.0179 (7) | 0.0126 (8) | 0.0125 (7) |
C8B | 0.053 (6) | 0.063 (5) | 0.058 (6) | 0.014 (4) | 0.008 (5) | 0.013 (4) |
C9B | 0.052 (5) | 0.054 (4) | 0.049 (5) | 0.017 (4) | 0.013 (4) | 0.014 (4) |
C10B | 0.060 (6) | 0.067 (6) | 0.066 (6) | 0.026 (5) | 0.015 (5) | 0.007 (5) |
C11B | 0.070 (7) | 0.063 (5) | 0.054 (5) | 0.028 (5) | 0.018 (5) | 0.019 (4) |
C12B | 0.050 (5) | 0.049 (4) | 0.056 (5) | 0.012 (4) | 0.017 (4) | 0.010 (4) |
C13B | 0.065 (7) | 0.076 (6) | 0.063 (6) | 0.032 (5) | 0.034 (5) | 0.024 (5) |
C14B | 0.059 (6) | 0.062 (6) | 0.083 (8) | 0.024 (5) | 0.019 (6) | 0.017 (5) |
C15B | 0.055 (7) | 0.063 (6) | 0.087 (9) | 0.019 (5) | 0.006 (6) | 0.004 (6) |
C16B | 0.072 (8) | 0.061 (6) | 0.076 (7) | 0.030 (5) | 0.025 (6) | 0.021 (5) |
C17B | 0.058 (7) | 0.068 (7) | 0.073 (7) | 0.020 (5) | 0.007 (6) | 0.001 (5) |
Geometric parameters (Å, º) top
C1A—O1A | 1.196 (13) | C1B—O1B | 1.216 (13) |
C1A—C2A | 1.501 (14) | C1B—C2B | 1.486 (15) |
C1A—C5A | 1.520 (15) | C1B—C5B | 1.502 (15) |
C2A—C6A | 1.331 (15) | C2B—C6B | 1.363 (15) |
C2A—C3A | 1.500 (15) | C2B—C3B | 1.492 (14) |
C3A—C4A | 1.552 (13) | C3B—C4B | 1.552 (13) |
C3A—H31A | 0.9900 | C3B—H31B | 0.9900 |
C3A—H32A | 0.9900 | C3B—H32B | 0.9900 |
C4A—C8A | 1.504 (14) | C4B—C8B | 1.478 (15) |
C4A—C5A | 1.524 (13) | C4B—C5B | 1.517 (14) |
C4A—H4A | 1.0000 | C4B—H4B | 1.0000 |
C5A—H51A | 0.9900 | C5B—H51B | 0.9900 |
C5A—H52A | 0.9900 | C5B—H52B | 0.9900 |
C6A—C7A | 1.494 (14) | C6B—C7B | 1.485 (14) |
C6A—H6A | 0.9500 | C6B—H6B | 0.9500 |
C7A—H71A | 0.9800 | C7B—H71B | 0.9800 |
C7A—H72A | 0.9800 | C7B—H72B | 0.9800 |
C7A—H73A | 0.9800 | C7B—H73B | 0.9800 |
Fe1A—C11A | 2.033 (14) | Fe1B—C14B | 2.013 (16) |
Fe1A—C12A | 2.034 (13) | Fe1B—C16B | 2.024 (12) |
Fe1A—C9A | 2.035 (10) | Fe1B—C15B | 2.024 (15) |
Fe1A—C17A | 2.038 (12) | Fe1B—C10B | 2.040 (13) |
Fe1A—C8A | 2.040 (11) | Fe1B—C13B | 2.047 (13) |
Fe1A—C14A | 2.042 (13) | Fe1B—C17B | 2.049 (12) |
Fe1A—C15A | 2.045 (14) | Fe1B—C9B | 2.050 (10) |
Fe1A—C10A | 2.051 (12) | Fe1B—C12B | 2.056 (12) |
Fe1A—C16A | 2.052 (12) | Fe1B—C11B | 2.060 (13) |
Fe1A—C13A | 2.054 (14) | Fe1B—C8B | 2.083 (13) |
C8A—C12A | 1.427 (17) | C8B—C12B | 1.438 (15) |
C8A—C9A | 1.456 (14) | C8B—C9B | 1.442 (15) |
C9A—C10A | 1.440 (16) | C9B—C10B | 1.413 (17) |
C9A—H9A | 0.9500 | C9B—H9B | 0.9500 |
C10A—C11A | 1.412 (16) | C10B—C11B | 1.399 (17) |
C10A—H10A | 0.9500 | C10B—H10B | 0.9500 |
C11A—C12A | 1.412 (16) | C11B—C12B | 1.420 (15) |
C11A—H11A | 0.9500 | C11B—H11B | 0.9500 |
C12A—H12A | 0.9500 | C12B—H12B | 0.9500 |
C13A—C14A | 1.408 (18) | C13B—C17B | 1.382 (19) |
C13A—C17A | 1.438 (19) | C13B—C14B | 1.422 (17) |
C13A—H13A | 0.9500 | C13B—H13B | 0.9500 |
C14A—C15A | 1.41 (2) | C14B—C15B | 1.39 (2) |
C14A—H14A | 0.9500 | C14B—H14B | 0.9500 |
C15A—C16A | 1.46 (2) | C15B—C16B | 1.403 (18) |
C15A—H15A | 0.9500 | C15B—H15B | 0.9500 |
C16A—C17A | 1.415 (19) | C16B—C17B | 1.413 (18) |
C16A—H16A | 0.9500 | C16B—H16B | 0.9500 |
C17A—H17A | 0.9500 | C17B—H17B | 0.9500 |
| | | |
O1A—C1A—C2A | 126.4 (10) | O1B—C1B—C2B | 125.8 (10) |
O1A—C1A—C5A | 126.4 (10) | O1B—C1B—C5B | 127.3 (10) |
C2A—C1A—C5A | 107.1 (9) | C2B—C1B—C5B | 106.9 (8) |
C6A—C2A—C3A | 130.7 (10) | C6B—C2B—C1B | 122.2 (10) |
C6A—C2A—C1A | 120.1 (9) | C6B—C2B—C3B | 129.1 (10) |
C3A—C2A—C1A | 109.2 (8) | C1B—C2B—C3B | 108.6 (9) |
C2A—C3A—C4A | 105.2 (8) | C2B—C3B—C4B | 102.4 (8) |
C2A—C3A—H31A | 110.7 | C2B—C3B—H31B | 111.3 |
C4A—C3A—H31A | 110.7 | C4B—C3B—H31B | 111.3 |
C2A—C3A—H32A | 110.7 | C2B—C3B—H32B | 111.3 |
C4A—C3A—H32A | 110.7 | C4B—C3B—H32B | 111.3 |
H31A—C3A—H32A | 108.8 | H31B—C3B—H32B | 109.2 |
C8A—C4A—C5A | 114.5 (9) | C8B—C4B—C5B | 117.6 (9) |
C8A—C4A—C3A | 113.8 (9) | C8B—C4B—C3B | 116.6 (8) |
C5A—C4A—C3A | 105.2 (8) | C5B—C4B—C3B | 102.9 (8) |
C8A—C4A—H4A | 107.7 | C8B—C4B—H4B | 106.3 |
C5A—C4A—H4A | 107.7 | C5B—C4B—H4B | 106.3 |
C3A—C4A—H4A | 107.7 | C3B—C4B—H4B | 106.3 |
C1A—C5A—C4A | 105.4 (9) | C1B—C5B—C4B | 103.4 (8) |
C1A—C5A—H51A | 110.7 | C1B—C5B—H51B | 111.1 |
C4A—C5A—H51A | 110.7 | C4B—C5B—H51B | 111.1 |
C1A—C5A—H52A | 110.7 | C1B—C5B—H52B | 111.1 |
C4A—C5A—H52A | 110.7 | C4B—C5B—H52B | 111.1 |
H51A—C5A—H52A | 108.8 | H51B—C5B—H52B | 109.0 |
C2A—C6A—C7A | 125.1 (11) | C2B—C6B—C7B | 125.9 (10) |
C2A—C6A—H6A | 117.4 | C2B—C6B—H6B | 117.1 |
C7A—C6A—H6A | 117.4 | C7B—C6B—H6B | 117.1 |
C6A—C7A—H71A | 109.5 | C6B—C7B—H71B | 109.5 |
C6A—C7A—H72A | 109.5 | C6B—C7B—H72B | 109.5 |
H71A—C7A—H72A | 109.5 | H71B—C7B—H72B | 109.5 |
C6A—C7A—H73A | 109.5 | C6B—C7B—H73B | 109.5 |
H71A—C7A—H73A | 109.5 | H71B—C7B—H73B | 109.5 |
H72A—C7A—H73A | 109.5 | H72B—C7B—H73B | 109.5 |
C11A—Fe1A—C12A | 40.6 (5) | C14B—Fe1B—C16B | 67.8 (5) |
C11A—Fe1A—C9A | 69.3 (4) | C14B—Fe1B—C15B | 40.2 (6) |
C12A—Fe1A—C9A | 69.2 (4) | C16B—Fe1B—C15B | 40.6 (5) |
C11A—Fe1A—C17A | 120.3 (5) | C14B—Fe1B—C10B | 125.1 (5) |
C12A—Fe1A—C17A | 108.8 (5) | C16B—Fe1B—C10B | 119.6 (5) |
C9A—Fe1A—C17A | 163.8 (5) | C15B—Fe1B—C10B | 106.8 (5) |
C11A—Fe1A—C8A | 69.4 (5) | C14B—Fe1B—C13B | 41.0 (5) |
C12A—Fe1A—C8A | 41.0 (5) | C16B—Fe1B—C13B | 67.8 (5) |
C9A—Fe1A—C8A | 41.9 (4) | C15B—Fe1B—C13B | 68.3 (6) |
C17A—Fe1A—C8A | 126.2 (5) | C10B—Fe1B—C13B | 163.3 (5) |
C11A—Fe1A—C14A | 164.8 (5) | C14B—Fe1B—C17B | 67.4 (6) |
C12A—Fe1A—C14A | 152.0 (5) | C16B—Fe1B—C17B | 40.6 (5) |
C9A—Fe1A—C14A | 104.8 (5) | C15B—Fe1B—C17B | 68.0 (5) |
C17A—Fe1A—C14A | 69.0 (5) | C10B—Fe1B—C17B | 155.2 (5) |
C8A—Fe1A—C14A | 116.3 (5) | C13B—Fe1B—C17B | 39.4 (5) |
C11A—Fe1A—C15A | 128.7 (5) | C14B—Fe1B—C9B | 109.1 (5) |
C12A—Fe1A—C15A | 166.9 (5) | C16B—Fe1B—C9B | 155.1 (4) |
C9A—Fe1A—C15A | 117.2 (5) | C15B—Fe1B—C9B | 120.9 (4) |
C17A—Fe1A—C15A | 68.3 (5) | C10B—Fe1B—C9B | 40.4 (5) |
C8A—Fe1A—C15A | 151.1 (5) | C13B—Fe1B—C9B | 127.2 (4) |
C14A—Fe1A—C15A | 40.3 (6) | C17B—Fe1B—C9B | 163.2 (4) |
C11A—Fe1A—C10A | 40.4 (4) | C14B—Fe1B—C12B | 158.8 (5) |
C12A—Fe1A—C10A | 68.1 (5) | C16B—Fe1B—C12B | 123.4 (5) |
C9A—Fe1A—C10A | 41.3 (5) | C15B—Fe1B—C12B | 159.6 (5) |
C17A—Fe1A—C10A | 154.2 (5) | C10B—Fe1B—C12B | 67.8 (5) |
C8A—Fe1A—C10A | 69.4 (5) | C13B—Fe1B—C12B | 122.4 (5) |
C14A—Fe1A—C10A | 126.2 (5) | C17B—Fe1B—C12B | 108.2 (5) |
C15A—Fe1A—C10A | 108.5 (5) | C9B—Fe1B—C12B | 68.6 (4) |
C11A—Fe1A—C16A | 108.8 (5) | C14B—Fe1B—C11B | 160.1 (4) |
C12A—Fe1A—C16A | 127.9 (5) | C16B—Fe1B—C11B | 106.1 (5) |
C9A—Fe1A—C16A | 153.1 (4) | C15B—Fe1B—C11B | 123.0 (6) |
C17A—Fe1A—C16A | 40.5 (5) | C10B—Fe1B—C11B | 39.9 (5) |
C8A—Fe1A—C16A | 164.6 (5) | C13B—Fe1B—C11B | 156.2 (5) |
C14A—Fe1A—C16A | 69.7 (6) | C17B—Fe1B—C11B | 121.1 (5) |
C15A—Fe1A—C16A | 41.7 (6) | C9B—Fe1B—C11B | 68.0 (4) |
C10A—Fe1A—C16A | 119.8 (5) | C12B—Fe1B—C11B | 40.4 (4) |
C11A—Fe1A—C13A | 154.5 (5) | C14B—Fe1B—C8B | 123.8 (5) |
C12A—Fe1A—C13A | 119.6 (5) | C16B—Fe1B—C8B | 161.4 (5) |
C9A—Fe1A—C13A | 124.8 (5) | C15B—Fe1B—C8B | 157.5 (5) |
C17A—Fe1A—C13A | 41.1 (5) | C10B—Fe1B—C8B | 67.8 (5) |
C8A—Fe1A—C13A | 105.9 (5) | C13B—Fe1B—C8B | 110.3 (5) |
C14A—Fe1A—C13A | 40.2 (5) | C17B—Fe1B—C8B | 126.1 (5) |
C15A—Fe1A—C13A | 67.4 (6) | C9B—Fe1B—C8B | 40.8 (4) |
C10A—Fe1A—C13A | 163.3 (5) | C12B—Fe1B—C8B | 40.7 (4) |
C16A—Fe1A—C13A | 68.7 (6) | C11B—Fe1B—C8B | 67.8 (5) |
C12A—C8A—C9A | 106.6 (9) | C12B—C8B—C9B | 107.0 (9) |
C12A—C8A—C4A | 130.5 (9) | C12B—C8B—C4B | 125.1 (9) |
C9A—C8A—C4A | 122.8 (10) | C9B—C8B—C4B | 127.1 (10) |
C12A—C8A—Fe1A | 69.3 (6) | C12B—C8B—Fe1B | 68.7 (7) |
C9A—C8A—Fe1A | 68.9 (6) | C9B—C8B—Fe1B | 68.4 (7) |
C4A—C8A—Fe1A | 124.8 (9) | C4B—C8B—Fe1B | 135.9 (9) |
C10A—C9A—C8A | 107.2 (9) | C10B—C9B—C8B | 107.3 (10) |
C10A—C9A—Fe1A | 70.0 (6) | C10B—C9B—Fe1B | 69.4 (7) |
C8A—C9A—Fe1A | 69.2 (6) | C8B—C9B—Fe1B | 70.8 (6) |
C10A—C9A—H9A | 126.4 | C10B—C9B—H9B | 126.3 |
C8A—C9A—H9A | 126.4 | C8B—C9B—H9B | 126.3 |
Fe1A—C9A—H9A | 126.0 | Fe1B—C9B—H9B | 125.0 |
C11A—C10A—C9A | 108.5 (10) | C11B—C10B—C9B | 109.5 (10) |
C11A—C10A—Fe1A | 69.1 (7) | C11B—C10B—Fe1B | 70.8 (7) |
C9A—C10A—Fe1A | 68.8 (7) | C9B—C10B—Fe1B | 70.1 (7) |
C11A—C10A—H10A | 125.7 | C11B—C10B—H10B | 125.3 |
C9A—C10A—H10A | 125.7 | C9B—C10B—H10B | 125.3 |
Fe1A—C10A—H10A | 127.9 | Fe1B—C10B—H10B | 125.4 |
C10A—C11A—C12A | 108.2 (10) | C10B—C11B—C12B | 108.2 (10) |
C10A—C11A—Fe1A | 70.4 (8) | C10B—C11B—Fe1B | 69.3 (8) |
C12A—C11A—Fe1A | 69.7 (8) | C12B—C11B—Fe1B | 69.6 (7) |
C10A—C11A—H11A | 125.9 | C10B—C11B—H11B | 125.9 |
C12A—C11A—H11A | 125.9 | C12B—C11B—H11B | 125.9 |
Fe1A—C11A—H11A | 125.6 | Fe1B—C11B—H11B | 126.8 |
C11A—C12A—C8A | 109.5 (10) | C11B—C12B—C8B | 107.9 (9) |
C11A—C12A—Fe1A | 69.7 (8) | C11B—C12B—Fe1B | 70.0 (7) |
C8A—C12A—Fe1A | 69.7 (7) | C8B—C12B—Fe1B | 70.7 (7) |
C11A—C12A—H12A | 125.3 | C11B—C12B—H12B | 126.0 |
C8A—C12A—H12A | 125.3 | C8B—C12B—H12B | 126.0 |
Fe1A—C12A—H12A | 126.9 | Fe1B—C12B—H12B | 124.9 |
C14A—C13A—C17A | 108.5 (12) | C17B—C13B—C14B | 107.1 (11) |
C14A—C13A—Fe1A | 69.5 (7) | C17B—C13B—Fe1B | 70.4 (8) |
C17A—C13A—Fe1A | 68.8 (8) | C14B—C13B—Fe1B | 68.2 (8) |
C14A—C13A—H13A | 125.7 | C17B—C13B—H13B | 126.5 |
C17A—C13A—H13A | 125.7 | C14B—C13B—H13B | 126.5 |
Fe1A—C13A—H13A | 127.6 | Fe1B—C13B—H13B | 126.5 |
C13A—C14A—C15A | 107.7 (12) | C15B—C14B—C13B | 108.9 (11) |
C13A—C14A—Fe1A | 70.3 (8) | C15B—C14B—Fe1B | 70.3 (10) |
C15A—C14A—Fe1A | 70.0 (8) | C13B—C14B—Fe1B | 70.8 (8) |
C13A—C14A—H14A | 126.2 | C15B—C14B—H14B | 125.6 |
C15A—C14A—H14A | 126.2 | C13B—C14B—H14B | 125.6 |
Fe1A—C14A—H14A | 125.1 | Fe1B—C14B—H14B | 124.9 |
C14A—C15A—C16A | 109.3 (11) | C14B—C15B—C16B | 107.5 (11) |
C14A—C15A—Fe1A | 69.7 (7) | C14B—C15B—Fe1B | 69.5 (8) |
C16A—C15A—Fe1A | 69.4 (8) | C16B—C15B—Fe1B | 69.7 (8) |
C14A—C15A—H15A | 125.4 | C14B—C15B—H15B | 126.2 |
C16A—C15A—H15A | 125.4 | C16B—C15B—H15B | 126.2 |
Fe1A—C15A—H15A | 127.1 | Fe1B—C15B—H15B | 126.2 |
C17A—C16A—C15A | 105.8 (12) | C15B—C16B—C17B | 107.9 (12) |
C17A—C16A—Fe1A | 69.2 (7) | C15B—C16B—Fe1B | 69.7 (8) |
C15A—C16A—Fe1A | 68.9 (7) | C17B—C16B—Fe1B | 70.7 (7) |
C17A—C16A—H16A | 127.1 | C15B—C16B—H16B | 126.0 |
C15A—C16A—H16A | 127.1 | C17B—C16B—H16B | 126.0 |
Fe1A—C16A—H16A | 126.4 | Fe1B—C16B—H16B | 125.1 |
C16A—C17A—C13A | 108.7 (12) | C13B—C17B—C16B | 108.6 (11) |
C16A—C17A—Fe1A | 70.3 (7) | C13B—C17B—Fe1B | 70.2 (7) |
C13A—C17A—Fe1A | 70.0 (7) | C16B—C17B—Fe1B | 68.7 (7) |
C16A—C17A—H17A | 125.6 | C13B—C17B—H17B | 125.7 |
C13A—C17A—H17A | 125.6 | C16B—C17B—H17B | 125.7 |
Fe1A—C17A—H17A | 125.6 | Fe1B—C17B—H17B | 126.9 |
| | | |
O1A—C1A—C2A—C6A | 3 (2) | O1B—C1B—C2B—C6B | −1 (2) |
C5A—C1A—C2A—C6A | −173.1 (13) | C5B—C1B—C2B—C6B | 179.5 (12) |
O1A—C1A—C2A—C3A | −178.9 (14) | O1B—C1B—C2B—C3B | −179.2 (12) |
C5A—C1A—C2A—C3A | 5.4 (15) | C5B—C1B—C2B—C3B | 1.4 (14) |
C6A—C2A—C3A—C4A | −169.5 (14) | C6B—C2B—C3B—C4B | −155.7 (13) |
C1A—C2A—C3A—C4A | 12.3 (14) | C1B—C2B—C3B—C4B | 22.2 (13) |
C2A—C3A—C4A—C8A | −151.3 (10) | C2B—C3B—C4B—C8B | −167.4 (10) |
C2A—C3A—C4A—C5A | −25.2 (13) | C2B—C3B—C4B—C5B | −37.1 (11) |
O1A—C1A—C5A—C4A | 163.0 (14) | O1B—C1B—C5B—C4B | 155.6 (12) |
C2A—C1A—C5A—C4A | −21.2 (14) | C2B—C1B—C5B—C4B | −25.0 (12) |
C8A—C4A—C5A—C1A | 154.3 (11) | C8B—C4B—C5B—C1B | 168.0 (10) |
C3A—C4A—C5A—C1A | 28.6 (13) | C3B—C4B—C5B—C1B | 38.3 (11) |
C3A—C2A—C6A—C7A | 0 (2) | C1B—C2B—C6B—C7B | 179.5 (12) |
C1A—C2A—C6A—C7A | 178.5 (13) | C3B—C2B—C6B—C7B | −3 (2) |
C5A—C4A—C8A—C12A | −122.3 (14) | C5B—C4B—C8B—C12B | −173.6 (11) |
C3A—C4A—C8A—C12A | −1.2 (18) | C3B—C4B—C8B—C12B | −50.6 (17) |
C5A—C4A—C8A—C9A | 60.4 (16) | C5B—C4B—C8B—C9B | 17.9 (18) |
C3A—C4A—C8A—C9A | −178.6 (11) | C3B—C4B—C8B—C9B | 140.9 (13) |
C5A—C4A—C8A—Fe1A | 146.2 (9) | C5B—C4B—C8B—Fe1B | −78.7 (13) |
C3A—C4A—C8A—Fe1A | −92.8 (11) | C3B—C4B—C8B—Fe1B | 44.3 (16) |
C11A—Fe1A—C8A—C12A | 36.6 (7) | C14B—Fe1B—C8B—C12B | 160.4 (6) |
C9A—Fe1A—C8A—C12A | 118.2 (10) | C16B—Fe1B—C8B—C12B | 36.2 (19) |
C17A—Fe1A—C8A—C12A | −76.6 (8) | C15B—Fe1B—C8B—C12B | −161.5 (12) |
C14A—Fe1A—C8A—C12A | −158.8 (7) | C10B—Fe1B—C8B—C12B | −81.3 (7) |
C15A—Fe1A—C8A—C12A | 171.1 (10) | C13B—Fe1B—C8B—C12B | 116.5 (7) |
C10A—Fe1A—C8A—C12A | 79.9 (7) | C17B—Fe1B—C8B—C12B | 75.1 (9) |
C16A—Fe1A—C8A—C12A | −49 (2) | C9B—Fe1B—C8B—C12B | −119.5 (9) |
C13A—Fe1A—C8A—C12A | −117.0 (7) | C11B—Fe1B—C8B—C12B | −38.0 (6) |
C11A—Fe1A—C8A—C9A | −81.7 (7) | C14B—Fe1B—C8B—C9B | −80.1 (8) |
C12A—Fe1A—C8A—C9A | −118.2 (10) | C16B—Fe1B—C8B—C9B | 155.7 (15) |
C17A—Fe1A—C8A—C9A | 165.2 (7) | C15B—Fe1B—C8B—C9B | −42.0 (16) |
C14A—Fe1A—C8A—C9A | 82.9 (8) | C10B—Fe1B—C8B—C9B | 38.2 (7) |
C15A—Fe1A—C8A—C9A | 52.8 (13) | C13B—Fe1B—C8B—C9B | −124.0 (7) |
C10A—Fe1A—C8A—C9A | −38.3 (7) | C17B—Fe1B—C8B—C9B | −165.4 (8) |
C16A—Fe1A—C8A—C9A | −168 (2) | C12B—Fe1B—C8B—C9B | 119.5 (9) |
C13A—Fe1A—C8A—C9A | 124.8 (8) | C11B—Fe1B—C8B—C9B | 81.5 (7) |
C11A—Fe1A—C8A—C4A | 162.3 (10) | C14B—Fe1B—C8B—C4B | 41.4 (13) |
C12A—Fe1A—C8A—C4A | 125.7 (11) | C16B—Fe1B—C8B—C4B | −83 (2) |
C9A—Fe1A—C8A—C4A | −116.1 (12) | C15B—Fe1B—C8B—C4B | 79.6 (18) |
C17A—Fe1A—C8A—C4A | 49.1 (11) | C10B—Fe1B—C8B—C4B | 159.8 (13) |
C14A—Fe1A—C8A—C4A | −33.2 (10) | C13B—Fe1B—C8B—C4B | −2.4 (13) |
C15A—Fe1A—C8A—C4A | −63.2 (14) | C17B—Fe1B—C8B—C4B | −43.8 (14) |
C10A—Fe1A—C8A—C4A | −154.4 (10) | C9B—Fe1B—C8B—C4B | 121.5 (15) |
C16A—Fe1A—C8A—C4A | 76 (2) | C12B—Fe1B—C8B—C4B | −118.9 (13) |
C13A—Fe1A—C8A—C4A | 8.7 (10) | C11B—Fe1B—C8B—C4B | −156.9 (13) |
C12A—C8A—C9A—C10A | 0.7 (14) | C12B—C8B—C9B—C10B | −2.1 (14) |
C4A—C8A—C9A—C10A | 178.6 (11) | C4B—C8B—C9B—C10B | 168.0 (12) |
Fe1A—C8A—C9A—C10A | 60.0 (8) | Fe1B—C8B—C9B—C10B | −60.1 (9) |
C12A—C8A—C9A—Fe1A | −59.3 (8) | C12B—C8B—C9B—Fe1B | 58.0 (8) |
C4A—C8A—C9A—Fe1A | 118.6 (12) | C4B—C8B—C9B—Fe1B | −131.9 (13) |
C11A—Fe1A—C9A—C10A | −36.5 (7) | C14B—Fe1B—C9B—C10B | −122.2 (8) |
C12A—Fe1A—C9A—C10A | −80.1 (7) | C16B—Fe1B—C9B—C10B | −43.9 (15) |
C17A—Fe1A—C9A—C10A | −166.1 (17) | C15B—Fe1B—C9B—C10B | −79.4 (9) |
C8A—Fe1A—C9A—C10A | −118.3 (10) | C13B—Fe1B—C9B—C10B | −164.4 (8) |
C14A—Fe1A—C9A—C10A | 128.7 (7) | C17B—Fe1B—C9B—C10B | 162.6 (18) |
C15A—Fe1A—C9A—C10A | 87.3 (9) | C12B—Fe1B—C9B—C10B | 80.4 (8) |
C16A—Fe1A—C9A—C10A | 54.5 (15) | C11B—Fe1B—C9B—C10B | 36.8 (7) |
C13A—Fe1A—C9A—C10A | 167.6 (8) | C8B—Fe1B—C9B—C10B | 117.9 (11) |
C11A—Fe1A—C9A—C8A | 81.8 (8) | C14B—Fe1B—C9B—C8B | 120.0 (7) |
C12A—Fe1A—C9A—C8A | 38.2 (7) | C16B—Fe1B—C9B—C8B | −161.8 (12) |
C17A—Fe1A—C9A—C8A | −48 (2) | C15B—Fe1B—C9B—C8B | 162.7 (8) |
C14A—Fe1A—C9A—C8A | −113.0 (8) | C10B—Fe1B—C9B—C8B | −117.9 (10) |
C15A—Fe1A—C9A—C8A | −154.4 (8) | C13B—Fe1B—C9B—C8B | 77.7 (9) |
C10A—Fe1A—C9A—C8A | 118.3 (10) | C17B—Fe1B—C9B—C8B | 45 (2) |
C16A—Fe1A—C9A—C8A | 172.8 (12) | C12B—Fe1B—C9B—C8B | −37.5 (7) |
C13A—Fe1A—C9A—C8A | −74.1 (9) | C11B—Fe1B—C9B—C8B | −81.1 (8) |
C8A—C9A—C10A—C11A | −1.7 (14) | C8B—C9B—C10B—C11B | 0.9 (16) |
Fe1A—C9A—C10A—C11A | 57.8 (9) | Fe1B—C9B—C10B—C11B | −60.1 (9) |
C8A—C9A—C10A—Fe1A | −59.5 (8) | C8B—C9B—C10B—Fe1B | 61.0 (9) |
C12A—Fe1A—C10A—C11A | −37.9 (7) | C14B—Fe1B—C10B—C11B | −161.9 (6) |
C9A—Fe1A—C10A—C11A | −120.8 (10) | C16B—Fe1B—C10B—C11B | −79.5 (9) |
C17A—Fe1A—C10A—C11A | 50.4 (14) | C15B—Fe1B—C10B—C11B | −121.7 (8) |
C8A—Fe1A—C10A—C11A | −82.0 (7) | C13B—Fe1B—C10B—C11B | 168.1 (16) |
C14A—Fe1A—C10A—C11A | 169.9 (7) | C17B—Fe1B—C10B—C11B | −48.0 (16) |
C15A—Fe1A—C10A—C11A | 128.6 (8) | C9B—Fe1B—C10B—C11B | 120.1 (10) |
C16A—Fe1A—C10A—C11A | 84.3 (8) | C12B—Fe1B—C10B—C11B | 37.4 (6) |
C13A—Fe1A—C10A—C11A | −158.7 (17) | C8B—Fe1B—C10B—C11B | 81.5 (7) |
C11A—Fe1A—C10A—C9A | 120.8 (10) | C14B—Fe1B—C10B—C9B | 78.0 (9) |
C12A—Fe1A—C10A—C9A | 83.0 (7) | C16B—Fe1B—C10B—C9B | 160.4 (7) |
C17A—Fe1A—C10A—C9A | 171.2 (11) | C15B—Fe1B—C10B—C9B | 118.2 (8) |
C8A—Fe1A—C10A—C9A | 38.9 (7) | C13B—Fe1B—C10B—C9B | 48 (2) |
C14A—Fe1A—C10A—C9A | −69.3 (9) | C17B—Fe1B—C10B—C9B | −168.1 (11) |
C15A—Fe1A—C10A—C9A | −110.6 (8) | C12B—Fe1B—C10B—C9B | −82.7 (7) |
C16A—Fe1A—C10A—C9A | −154.9 (7) | C11B—Fe1B—C10B—C9B | −120.1 (10) |
C13A—Fe1A—C10A—C9A | −38 (2) | C8B—Fe1B—C10B—C9B | −38.6 (7) |
C9A—C10A—C11A—C12A | 2.1 (15) | C9B—C10B—C11B—C12B | 0.8 (16) |
Fe1A—C10A—C11A—C12A | 59.7 (9) | Fe1B—C10B—C11B—C12B | −58.9 (9) |
C9A—C10A—C11A—Fe1A | −57.6 (9) | C9B—C10B—C11B—Fe1B | 59.7 (10) |
C12A—Fe1A—C11A—C10A | 119.0 (9) | C14B—Fe1B—C11B—C10B | 48.2 (16) |
C9A—Fe1A—C11A—C10A | 37.2 (7) | C16B—Fe1B—C11B—C10B | 117.1 (7) |
C17A—Fe1A—C11A—C10A | −157.1 (7) | C15B—Fe1B—C11B—C10B | 76.2 (8) |
C8A—Fe1A—C11A—C10A | 82.1 (7) | C13B—Fe1B—C11B—C10B | −171.6 (11) |
C14A—Fe1A—C11A—C10A | −33 (2) | C17B—Fe1B—C11B—C10B | 158.6 (7) |
C15A—Fe1A—C11A—C10A | −71.7 (9) | C9B—Fe1B—C11B—C10B | −37.3 (7) |
C16A—Fe1A—C11A—C10A | −114.2 (7) | C12B—Fe1B—C11B—C10B | −119.8 (9) |
C13A—Fe1A—C11A—C10A | 166.0 (11) | C8B—Fe1B—C11B—C10B | −81.5 (7) |
C9A—Fe1A—C11A—C12A | −81.8 (7) | C14B—Fe1B—C11B—C12B | 167.9 (11) |
C17A—Fe1A—C11A—C12A | 83.8 (8) | C16B—Fe1B—C11B—C12B | −123.1 (6) |
C8A—Fe1A—C11A—C12A | −36.9 (6) | C15B—Fe1B—C11B—C12B | −164.0 (6) |
C14A—Fe1A—C11A—C12A | −151.7 (17) | C10B—Fe1B—C11B—C12B | 119.8 (9) |
C15A—Fe1A—C11A—C12A | 169.3 (7) | C13B—Fe1B—C11B—C12B | −51.8 (13) |
C10A—Fe1A—C11A—C12A | −119.0 (9) | C17B—Fe1B—C11B—C12B | −81.6 (7) |
C16A—Fe1A—C11A—C12A | 126.8 (7) | C9B—Fe1B—C11B—C12B | 82.5 (6) |
C13A—Fe1A—C11A—C12A | 47.0 (14) | C8B—Fe1B—C11B—C12B | 38.3 (5) |
C10A—C11A—C12A—C8A | −1.7 (16) | C10B—C11B—C12B—C8B | −2.1 (14) |
Fe1A—C11A—C12A—C8A | 58.5 (9) | Fe1B—C11B—C12B—C8B | −60.8 (9) |
C10A—C11A—C12A—Fe1A | −60.2 (10) | C10B—C11B—C12B—Fe1B | 58.7 (9) |
C9A—C8A—C12A—C11A | 0.6 (15) | C9B—C8B—C12B—C11B | 2.6 (14) |
C4A—C8A—C12A—C11A | −177.1 (12) | C4B—C8B—C12B—C11B | −167.8 (12) |
Fe1A—C8A—C12A—C11A | −58.4 (9) | Fe1B—C8B—C12B—C11B | 60.4 (8) |
C9A—C8A—C12A—Fe1A | 59.0 (8) | C9B—C8B—C12B—Fe1B | −57.8 (9) |
C4A—C8A—C12A—Fe1A | −118.6 (14) | C4B—C8B—C12B—Fe1B | 131.8 (12) |
C9A—Fe1A—C12A—C11A | 82.1 (7) | C14B—Fe1B—C12B—C11B | −168.7 (11) |
C17A—Fe1A—C12A—C11A | −114.9 (7) | C16B—Fe1B—C12B—C11B | 74.7 (8) |
C8A—Fe1A—C12A—C11A | 121.1 (9) | C15B—Fe1B—C12B—C11B | 41.4 (14) |
C14A—Fe1A—C12A—C11A | 164.6 (9) | C10B—Fe1B—C12B—C11B | −37.0 (6) |
C15A—Fe1A—C12A—C11A | −40 (2) | C13B—Fe1B—C12B—C11B | 158.0 (6) |
C10A—Fe1A—C12A—C11A | 37.7 (6) | C17B—Fe1B—C12B—C11B | 116.9 (7) |
C16A—Fe1A—C12A—C11A | −73.8 (8) | C9B—Fe1B—C12B—C11B | −80.7 (6) |
C13A—Fe1A—C12A—C11A | −158.8 (7) | C8B—Fe1B—C12B—C11B | −118.3 (8) |
C11A—Fe1A—C12A—C8A | −121.1 (9) | C14B—Fe1B—C12B—C8B | −50.3 (13) |
C9A—Fe1A—C12A—C8A | −39.0 (6) | C16B—Fe1B—C12B—C8B | −166.9 (7) |
C17A—Fe1A—C12A—C8A | 124.0 (7) | C15B—Fe1B—C12B—C8B | 159.7 (11) |
C14A—Fe1A—C12A—C8A | 43.6 (12) | C10B—Fe1B—C12B—C8B | 81.3 (7) |
C15A—Fe1A—C12A—C8A | −160.8 (19) | C13B—Fe1B—C12B—C8B | −83.7 (7) |
C10A—Fe1A—C12A—C8A | −83.4 (7) | C17B—Fe1B—C12B—C8B | −124.8 (7) |
C16A—Fe1A—C12A—C8A | 165.2 (7) | C9B—Fe1B—C12B—C8B | 37.7 (6) |
C13A—Fe1A—C12A—C8A | 80.1 (8) | C11B—Fe1B—C12B—C8B | 118.3 (8) |
C11A—Fe1A—C13A—C14A | 172.5 (10) | C14B—Fe1B—C13B—C17B | 118.6 (11) |
C12A—Fe1A—C13A—C14A | −154.3 (7) | C16B—Fe1B—C13B—C17B | 37.4 (8) |
C9A—Fe1A—C13A—C14A | −70.2 (9) | C15B—Fe1B—C13B—C17B | 81.3 (8) |
C17A—Fe1A—C13A—C14A | 120.6 (11) | C10B—Fe1B—C13B—C17B | 157.1 (16) |
C8A—Fe1A—C13A—C14A | −112.1 (8) | C9B—Fe1B—C13B—C17B | −165.7 (7) |
C15A—Fe1A—C13A—C14A | 38.1 (8) | C12B—Fe1B—C13B—C17B | −79.1 (8) |
C10A—Fe1A—C13A—C14A | −41 (2) | C11B—Fe1B—C13B—C17B | −42.0 (15) |
C16A—Fe1A—C13A—C14A | 83.3 (9) | C8B—Fe1B—C13B—C17B | −122.8 (8) |
C11A—Fe1A—C13A—C17A | 51.9 (15) | C16B—Fe1B—C13B—C14B | −81.2 (8) |
C12A—Fe1A—C13A—C17A | 85.1 (8) | C15B—Fe1B—C13B—C14B | −37.3 (7) |
C9A—Fe1A—C13A—C17A | 169.2 (7) | C10B—Fe1B—C13B—C14B | 38 (2) |
C8A—Fe1A—C13A—C17A | 127.3 (7) | C17B—Fe1B—C13B—C14B | −118.6 (11) |
C14A—Fe1A—C13A—C17A | −120.6 (11) | C9B—Fe1B—C13B—C14B | 75.7 (8) |
C15A—Fe1A—C13A—C17A | −82.5 (9) | C12B—Fe1B—C13B—C14B | 162.3 (6) |
C10A—Fe1A—C13A—C17A | −161.3 (17) | C11B—Fe1B—C13B—C14B | −160.6 (10) |
C16A—Fe1A—C13A—C17A | −37.3 (8) | C8B—Fe1B—C13B—C14B | 118.6 (7) |
C17A—C13A—C14A—C15A | −2.4 (16) | C17B—C13B—C14B—C15B | 0.4 (17) |
Fe1A—C13A—C14A—C15A | −60.3 (9) | Fe1B—C13B—C14B—C15B | 60.3 (11) |
C17A—C13A—C14A—Fe1A | 57.8 (10) | C17B—C13B—C14B—Fe1B | −59.9 (10) |
C11A—Fe1A—C14A—C13A | −167.7 (16) | C16B—Fe1B—C14B—C15B | −38.0 (7) |
C12A—Fe1A—C14A—C13A | 53.4 (13) | C10B—Fe1B—C14B—C15B | 73.4 (8) |
C9A—Fe1A—C14A—C13A | 126.9 (8) | C13B—Fe1B—C14B—C15B | −119.2 (10) |
C17A—Fe1A—C14A—C13A | −37.4 (8) | C17B—Fe1B—C14B—C15B | −82.1 (8) |
C8A—Fe1A—C14A—C13A | 83.7 (8) | C9B—Fe1B—C14B—C15B | 115.6 (7) |
C15A—Fe1A—C14A—C13A | −118.2 (11) | C12B—Fe1B—C14B—C15B | −164.3 (10) |
C10A—Fe1A—C14A—C13A | 166.6 (8) | C11B—Fe1B—C14B—C15B | 37.6 (16) |
C16A—Fe1A—C14A—C13A | −80.8 (8) | C8B—Fe1B—C14B—C15B | 158.6 (6) |
C11A—Fe1A—C14A—C15A | −49 (2) | C16B—Fe1B—C14B—C13B | 81.2 (7) |
C12A—Fe1A—C14A—C15A | 171.7 (9) | C15B—Fe1B—C14B—C13B | 119.2 (10) |
C9A—Fe1A—C14A—C15A | −114.8 (7) | C10B—Fe1B—C14B—C13B | −167.4 (7) |
C17A—Fe1A—C14A—C15A | 80.9 (8) | C17B—Fe1B—C14B—C13B | 37.2 (7) |
C8A—Fe1A—C14A—C15A | −158.1 (7) | C9B—Fe1B—C14B—C13B | −125.2 (7) |
C10A—Fe1A—C14A—C15A | −75.2 (9) | C12B—Fe1B—C14B—C13B | −45.1 (14) |
C16A—Fe1A—C14A—C15A | 37.5 (7) | C11B—Fe1B—C14B—C13B | 156.9 (12) |
C13A—Fe1A—C14A—C15A | 118.2 (11) | C8B—Fe1B—C14B—C13B | −82.2 (8) |
C13A—C14A—C15A—C16A | 2.3 (16) | C13B—C14B—C15B—C16B | −1.0 (17) |
Fe1A—C14A—C15A—C16A | −58.2 (11) | Fe1B—C14B—C15B—C16B | 59.6 (11) |
C13A—C14A—C15A—Fe1A | 60.5 (10) | C13B—C14B—C15B—Fe1B | −60.6 (10) |
C11A—Fe1A—C15A—C14A | 165.2 (7) | C16B—Fe1B—C15B—C14B | 118.8 (11) |
C12A—Fe1A—C15A—C14A | −162.6 (19) | C10B—Fe1B—C15B—C14B | −125.0 (7) |
C9A—Fe1A—C15A—C14A | 80.7 (8) | C13B—Fe1B—C15B—C14B | 38.0 (7) |
C17A—Fe1A—C15A—C14A | −82.6 (8) | C17B—Fe1B—C15B—C14B | 80.7 (8) |
C8A—Fe1A—C15A—C14A | 44.0 (13) | C9B—Fe1B—C15B—C14B | −83.3 (8) |
C10A—Fe1A—C15A—C14A | 124.7 (7) | C12B—Fe1B—C15B—C14B | 163.7 (11) |
C16A—Fe1A—C15A—C14A | −121.0 (11) | C11B—Fe1B—C15B—C14B | −165.6 (7) |
C13A—Fe1A—C15A—C14A | −38.0 (7) | C8B—Fe1B—C15B—C14B | −52.6 (16) |
C11A—Fe1A—C15A—C16A | −73.8 (9) | C14B—Fe1B—C15B—C16B | −118.8 (11) |
C12A—Fe1A—C15A—C16A | −42 (2) | C10B—Fe1B—C15B—C16B | 116.2 (8) |
C9A—Fe1A—C15A—C16A | −158.3 (8) | C13B—Fe1B—C15B—C16B | −80.7 (8) |
C17A—Fe1A—C15A—C16A | 38.4 (8) | C17B—Fe1B—C15B—C16B | −38.1 (8) |
C8A—Fe1A—C15A—C16A | 164.9 (10) | C9B—Fe1B—C15B—C16B | 157.9 (7) |
C14A—Fe1A—C15A—C16A | 121.0 (11) | C12B—Fe1B—C15B—C16B | 44.9 (16) |
C10A—Fe1A—C15A—C16A | −114.3 (8) | C11B—Fe1B—C15B—C16B | 75.6 (9) |
C13A—Fe1A—C15A—C16A | 82.9 (9) | C8B—Fe1B—C15B—C16B | −171.4 (12) |
C14A—C15A—C16A—C17A | −1.2 (16) | C14B—C15B—C16B—C17B | 1.3 (17) |
Fe1A—C15A—C16A—C17A | −59.7 (10) | Fe1B—C15B—C16B—C17B | 60.7 (10) |
C14A—C15A—C16A—Fe1A | 58.4 (10) | C14B—C15B—C16B—Fe1B | −59.4 (11) |
C11A—Fe1A—C16A—C17A | −115.0 (8) | C14B—Fe1B—C16B—C15B | 37.7 (9) |
C12A—Fe1A—C16A—C17A | −73.7 (10) | C10B—Fe1B—C16B—C15B | −81.2 (10) |
C9A—Fe1A—C16A—C17A | 163.8 (10) | C13B—Fe1B—C16B—C15B | 82.1 (9) |
C8A—Fe1A—C16A—C17A | −35 (3) | C17B—Fe1B—C16B—C15B | 118.5 (13) |
C14A—Fe1A—C16A—C17A | 81.1 (9) | C9B—Fe1B—C16B—C15B | −50.1 (16) |
C15A—Fe1A—C16A—C17A | 117.3 (13) | C12B—Fe1B—C16B—C15B | −162.8 (8) |
C10A—Fe1A—C16A—C17A | −158.0 (8) | C11B—Fe1B—C16B—C15B | −122.3 (9) |
C13A—Fe1A—C16A—C17A | 37.9 (8) | C8B—Fe1B—C16B—C15B | 169.7 (15) |
C11A—Fe1A—C16A—C15A | 127.6 (8) | C14B—Fe1B—C16B—C17B | −80.8 (9) |
C12A—Fe1A—C16A—C15A | 169.0 (8) | C15B—Fe1B—C16B—C17B | −118.5 (13) |
C9A—Fe1A—C16A—C15A | 46.5 (16) | C10B—Fe1B—C16B—C17B | 160.3 (9) |
C17A—Fe1A—C16A—C15A | −117.3 (13) | C13B—Fe1B—C16B—C17B | −36.4 (9) |
C8A—Fe1A—C16A—C15A | −152 (2) | C9B—Fe1B—C16B—C17B | −168.5 (11) |
C14A—Fe1A—C16A—C15A | −36.3 (9) | C12B—Fe1B—C16B—C17B | 78.7 (10) |
C10A—Fe1A—C16A—C15A | 84.7 (10) | C11B—Fe1B—C16B—C17B | 119.3 (9) |
C13A—Fe1A—C16A—C15A | −79.4 (9) | C8B—Fe1B—C16B—C17B | 51 (2) |
C15A—C16A—C17A—C13A | −0.3 (16) | C14B—C13B—C17B—C16B | 0.4 (17) |
Fe1A—C16A—C17A—C13A | −59.7 (10) | Fe1B—C13B—C17B—C16B | −58.1 (10) |
C15A—C16A—C17A—Fe1A | 59.5 (9) | C14B—C13B—C17B—Fe1B | 58.5 (9) |
C14A—C13A—C17A—C16A | 1.7 (16) | C15B—C16B—C17B—C13B | −1.0 (17) |
Fe1A—C13A—C17A—C16A | 59.9 (10) | Fe1B—C16B—C17B—C13B | 59.0 (10) |
C14A—C13A—C17A—Fe1A | −58.2 (9) | C15B—C16B—C17B—Fe1B | −60.1 (10) |
C11A—Fe1A—C17A—C16A | 83.6 (10) | C14B—Fe1B—C17B—C13B | −38.6 (8) |
C12A—Fe1A—C17A—C16A | 126.8 (9) | C16B—Fe1B—C17B—C13B | −120.2 (12) |
C9A—Fe1A—C17A—C16A | −153.0 (17) | C15B—Fe1B—C17B—C13B | −82.2 (9) |
C8A—Fe1A—C17A—C16A | 169.2 (9) | C10B—Fe1B—C17B—C13B | −164.5 (12) |
C14A—Fe1A—C17A—C16A | −82.9 (10) | C9B—Fe1B—C17B—C13B | 43 (2) |
C15A—Fe1A—C17A—C16A | −39.5 (10) | C12B—Fe1B—C17B—C13B | 119.2 (8) |
C10A—Fe1A—C17A—C16A | 48.3 (16) | C11B—Fe1B—C17B—C13B | 161.6 (7) |
C13A—Fe1A—C17A—C16A | −119.5 (12) | C8B—Fe1B—C17B—C13B | 77.7 (10) |
C11A—Fe1A—C17A—C13A | −156.9 (7) | C14B—Fe1B—C17B—C16B | 81.7 (9) |
C12A—Fe1A—C17A—C13A | −113.7 (8) | C15B—Fe1B—C17B—C16B | 38.1 (9) |
C9A—Fe1A—C17A—C13A | −34 (2) | C10B—Fe1B—C17B—C16B | −44.3 (17) |
C8A—Fe1A—C17A—C13A | −71.3 (9) | C13B—Fe1B—C17B—C16B | 120.2 (12) |
C14A—Fe1A—C17A—C13A | 36.5 (8) | C9B—Fe1B—C17B—C16B | 163.2 (16) |
C15A—Fe1A—C17A—C13A | 80.0 (9) | C12B—Fe1B—C17B—C16B | −120.5 (9) |
C10A—Fe1A—C17A—C13A | 167.8 (11) | C11B—Fe1B—C17B—C16B | −78.1 (9) |
C16A—Fe1A—C17A—C13A | 119.5 (12) | C8B—Fe1B—C17B—C16B | −162.1 (8) |