Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804032271/cv6430sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804032271/cv6430Isup2.hkl |
CCDC reference: 262258
Key indicators
- Single-crystal X-ray study
- T = 163 K
- Mean (C-C) = 0.005 Å
- R factor = 0.045
- wR factor = 0.090
- Data-to-parameter ratio = 12.6
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.92
Author Response: ...This problem is historical and , and since these data were collected for us we had little control over the situation. The problem arose because data were processed with a \q(max) appropriate to harvest all reflections out to the corners of the square chip so anything beyond the largest circle diameter was usually incomplete. Without resorting to another data collection we cannot see an obvious remedy for this situation. Data were certainly collected to beyond 25\% in \q. |
Alert level B PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.89
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.99 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C13 -C135 1.35 Ang.
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker 1999); cell refinement: SAINT (Bruker 1999); data reduction: SAINT; program(s) used to solve structure: SIR92 (Altomare,1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997) and TITAN2000 (Hunter & Simpson, 1999); molecular graphics: ORTEP-3 (Farrugia, 1997) and PLATON (Spek 1995); software used to prepare material for publication: SHELXL97.
[Fe(C5H5)(C28H23N2O2)] | Z = 2 |
Mr = 540.42 | F(000) = 564 |
Triclinic, P1 | Dx = 1.517 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.238 (8) Å | Cell parameters from 3022 reflections |
b = 11.112 (11) Å | θ = 2.7–24.7° |
c = 12.164 (12) Å | µ = 0.68 mm−1 |
α = 93.904 (14)° | T = 163 K |
β = 100.206 (13)° | Plate, orange |
γ = 104.154 (15)° | 0.30 × 0.14 × 0.02 mm |
V = 1183.4 (19) Å3 |
Bruker SMART CCD area-detector diffractometer | 4329 independent reflections |
Radiation source: fine-focus sealed tube | 2629 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.064 |
φ and ω scans | θmax = 26.4°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Bruker 1999) | h = −11→8 |
Tmin = 0.860, Tmax = 1.000 | k = −13→13 |
11404 measured reflections | l = −15→15 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.045 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.091 | H-atom parameters constrained |
S = 0.89 | w = 1/[σ2(Fo2) + (0.0393P)2] where P = (Fo2 + 2Fc2)/3 |
4329 reflections | (Δ/σ)max < 0.001 |
343 parameters | Δρmax = 0.40 e Å−3 |
0 restraints | Δρmin = −0.47 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.8659 (4) | 0.4778 (3) | 1.2157 (3) | 0.0208 (8) | |
C2 | 0.8919 (4) | 0.5487 (3) | 1.3147 (3) | 0.0238 (8) | |
H2 | 0.8100 | 0.5644 | 1.3426 | 0.029* | |
C3 | 1.0365 (4) | 0.5981 (3) | 1.3751 (3) | 0.0246 (9) | |
H3 | 1.0508 | 0.6455 | 1.4441 | 0.029* | |
C4 | 1.1583 (4) | 0.5801 (3) | 1.3375 (3) | 0.0212 (8) | |
N2 | 1.3053 (3) | 0.6290 (2) | 1.3963 (2) | 0.0247 (7) | |
C14 | 1.3238 (4) | 0.6723 (3) | 1.5135 (3) | 0.0332 (10) | |
H14A | 1.2528 | 0.6145 | 1.5475 | 0.040* | |
H14B | 1.3026 | 0.7535 | 1.5212 | 0.040* | |
C15 | 1.4837 (4) | 0.6819 (4) | 1.5718 (3) | 0.0408 (10) | |
H15A | 1.4978 | 0.7135 | 1.6503 | 0.049* | |
H15B | 1.5022 | 0.5996 | 1.5684 | 0.049* | |
C16 | 1.5946 (4) | 0.7672 (4) | 1.5176 (3) | 0.0458 (11) | |
H16A | 1.5848 | 0.8518 | 1.5295 | 0.055* | |
H16B | 1.6976 | 0.7668 | 1.5519 | 0.055* | |
C17 | 1.5659 (4) | 0.7263 (4) | 1.3951 (3) | 0.0397 (11) | |
H17A | 1.6328 | 0.7863 | 1.3599 | 0.048* | |
H17B | 1.5881 | 0.6461 | 1.3833 | 0.048* | |
C18 | 1.4050 (4) | 0.7157 (3) | 1.3427 (3) | 0.0291 (9) | |
H18A | 1.3842 | 0.7970 | 1.3504 | 0.035* | |
H18B | 1.3871 | 0.6871 | 1.2631 | 0.035* | |
C5 | 1.2508 (4) | 0.4626 (3) | 1.2007 (3) | 0.0224 (8) | |
H5 | 1.3493 | 0.4900 | 1.2433 | 0.027* | |
C6 | 1.2249 (4) | 0.3864 (3) | 1.1052 (3) | 0.0258 (9) | |
H6 | 1.3052 | 0.3625 | 1.0816 | 0.031* | |
C7 | 1.0796 (4) | 0.3432 (3) | 1.0421 (3) | 0.0258 (9) | |
H7 | 1.0623 | 0.2925 | 0.9746 | 0.031* | |
C8 | 0.9629 (4) | 0.3741 (3) | 1.0776 (2) | 0.0199 (8) | |
C9 | 0.9863 (4) | 0.4530 (3) | 1.1754 (2) | 0.0192 (8) | |
C10 | 1.1360 (4) | 0.5012 (3) | 1.2369 (2) | 0.0204 (8) | |
C11 | 0.7118 (4) | 0.4219 (3) | 1.1567 (3) | 0.0224 (8) | |
O11 | 0.6027 (3) | 0.4381 (2) | 1.18791 (18) | 0.0274 (6) | |
C12 | 0.8093 (4) | 0.3175 (3) | 1.0157 (3) | 0.0231 (8) | |
O12 | 0.7817 (3) | 0.2483 (2) | 0.93089 (19) | 0.0405 (7) | |
N1 | 0.6933 (3) | 0.3424 (2) | 1.0610 (2) | 0.0205 (7) | |
C13 | 0.5418 (4) | 0.2763 (3) | 1.0066 (3) | 0.0202 (8) | |
C131 | 0.4784 (4) | 0.1651 (3) | 1.0383 (3) | 0.0299 (9) | |
H131 | 0.5322 | 0.1328 | 1.0958 | 0.036* | |
C132 | 0.3366 (4) | 0.1007 (3) | 0.9863 (3) | 0.0281 (9) | |
H132 | 0.2931 | 0.0239 | 1.0086 | 0.034* | |
C133 | 0.2558 (4) | 0.1464 (3) | 0.9015 (2) | 0.0199 (8) | |
C134 | 0.3216 (3) | 0.2597 (3) | 0.8724 (2) | 0.0208 (8) | |
H134 | 0.2678 | 0.2937 | 0.8160 | 0.025* | |
C135 | 0.4641 (3) | 0.3237 (3) | 0.9241 (2) | 0.0202 (8) | |
H135 | 0.5085 | 0.4007 | 0.9026 | 0.024* | |
C21 | 0.1037 (4) | 0.0775 (3) | 0.8447 (3) | 0.0217 (8) | |
C22 | 0.0197 (4) | −0.0365 (3) | 0.8705 (3) | 0.0262 (9) | |
H22 | 0.0510 | −0.0803 | 0.9287 | 0.031* | |
C23 | −0.1183 (4) | −0.0728 (3) | 0.7940 (3) | 0.0322 (9) | |
H23 | −0.1958 | −0.1447 | 0.7927 | 0.039* | |
C24 | −0.1205 (4) | 0.0165 (3) | 0.7204 (3) | 0.0305 (9) | |
H24 | −0.1993 | 0.0147 | 0.6604 | 0.037* | |
C25 | 0.0144 (4) | 0.1086 (3) | 0.7512 (3) | 0.0255 (9) | |
H25 | 0.0415 | 0.1798 | 0.7156 | 0.031* | |
Fe1 | 0.05688 (6) | −0.05528 (5) | 0.71497 (4) | 0.02217 (16) | |
C31 | 0.2578 (4) | −0.0667 (3) | 0.6834 (3) | 0.0272 (9) | |
H31 | 0.3523 | −0.0152 | 0.7189 | 0.033* | |
C32 | 0.1829 (4) | −0.1762 (3) | 0.7180 (3) | 0.0279 (9) | |
H32 | 0.2185 | −0.2115 | 0.7811 | 0.033* | |
C33 | 0.0455 (4) | −0.2249 (3) | 0.6430 (3) | 0.0261 (9) | |
H33 | −0.0269 | −0.2985 | 0.6465 | 0.031* | |
C34 | 0.0360 (4) | −0.1439 (3) | 0.5619 (3) | 0.0295 (9) | |
H34 | −0.0446 | −0.1530 | 0.5014 | 0.035* | |
C35 | 0.1674 (4) | −0.0471 (3) | 0.5867 (3) | 0.0309 (9) | |
H35 | 0.1910 | 0.0198 | 0.5452 | 0.037* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.021 (2) | 0.0178 (18) | 0.0224 (18) | 0.0040 (16) | 0.0015 (16) | 0.0023 (14) |
C2 | 0.028 (2) | 0.0218 (18) | 0.0272 (19) | 0.0111 (16) | 0.0133 (17) | 0.0020 (15) |
C3 | 0.024 (2) | 0.0255 (19) | 0.0246 (18) | 0.0091 (17) | 0.0065 (17) | −0.0044 (15) |
C4 | 0.022 (2) | 0.0171 (18) | 0.0244 (18) | 0.0044 (16) | 0.0045 (16) | 0.0031 (14) |
N2 | 0.0226 (17) | 0.0278 (16) | 0.0188 (14) | −0.0009 (13) | 0.0034 (13) | −0.0006 (12) |
C14 | 0.028 (2) | 0.040 (2) | 0.0258 (19) | −0.0023 (18) | 0.0067 (17) | −0.0025 (17) |
C15 | 0.034 (2) | 0.055 (3) | 0.0254 (19) | 0.001 (2) | 0.0022 (18) | −0.0015 (18) |
C16 | 0.030 (2) | 0.062 (3) | 0.032 (2) | −0.005 (2) | 0.0017 (18) | −0.010 (2) |
C17 | 0.028 (2) | 0.048 (2) | 0.034 (2) | −0.0067 (19) | 0.0100 (18) | −0.0049 (18) |
C18 | 0.033 (2) | 0.0258 (19) | 0.0253 (18) | −0.0026 (17) | 0.0114 (17) | 0.0010 (15) |
C5 | 0.017 (2) | 0.0250 (19) | 0.0239 (18) | 0.0028 (16) | 0.0057 (15) | −0.0023 (15) |
C6 | 0.022 (2) | 0.0268 (19) | 0.0289 (19) | 0.0056 (16) | 0.0103 (16) | −0.0014 (15) |
C7 | 0.024 (2) | 0.029 (2) | 0.0224 (18) | 0.0035 (17) | 0.0062 (16) | −0.0031 (15) |
C8 | 0.019 (2) | 0.0210 (18) | 0.0212 (17) | 0.0073 (16) | 0.0053 (15) | 0.0044 (14) |
C9 | 0.022 (2) | 0.0173 (17) | 0.0196 (17) | 0.0057 (15) | 0.0052 (15) | 0.0053 (14) |
C10 | 0.021 (2) | 0.0193 (17) | 0.0216 (17) | 0.0052 (16) | 0.0053 (16) | 0.0050 (14) |
C11 | 0.029 (2) | 0.0187 (18) | 0.0250 (18) | 0.0124 (17) | 0.0106 (17) | 0.0052 (14) |
O11 | 0.0223 (15) | 0.0302 (14) | 0.0325 (14) | 0.0102 (12) | 0.0091 (11) | 0.0006 (11) |
C12 | 0.019 (2) | 0.030 (2) | 0.0224 (18) | 0.0077 (17) | 0.0086 (16) | 0.0047 (16) |
O12 | 0.0276 (16) | 0.0557 (17) | 0.0309 (14) | 0.0057 (13) | 0.0028 (12) | −0.0191 (13) |
N1 | 0.0156 (17) | 0.0240 (15) | 0.0218 (14) | 0.0065 (13) | 0.0019 (12) | 0.0030 (12) |
C13 | 0.015 (2) | 0.0238 (19) | 0.0223 (17) | 0.0072 (15) | 0.0031 (15) | 0.0015 (14) |
C131 | 0.025 (2) | 0.031 (2) | 0.032 (2) | 0.0076 (17) | −0.0048 (17) | 0.0125 (16) |
C132 | 0.026 (2) | 0.0229 (19) | 0.034 (2) | 0.0029 (17) | 0.0042 (17) | 0.0071 (16) |
C133 | 0.018 (2) | 0.0234 (18) | 0.0189 (17) | 0.0084 (16) | 0.0040 (15) | −0.0024 (14) |
C134 | 0.018 (2) | 0.0282 (19) | 0.0166 (16) | 0.0085 (16) | 0.0011 (14) | 0.0030 (14) |
C135 | 0.017 (2) | 0.0245 (18) | 0.0221 (17) | 0.0077 (16) | 0.0072 (15) | 0.0044 (14) |
C21 | 0.021 (2) | 0.0235 (19) | 0.0217 (17) | 0.0078 (16) | 0.0056 (15) | −0.0031 (14) |
C22 | 0.031 (2) | 0.0261 (19) | 0.0200 (17) | 0.0043 (17) | 0.0095 (16) | −0.0060 (15) |
C23 | 0.020 (2) | 0.037 (2) | 0.034 (2) | −0.0021 (17) | 0.0090 (17) | −0.0069 (18) |
C24 | 0.021 (2) | 0.035 (2) | 0.029 (2) | 0.0064 (17) | −0.0049 (16) | −0.0131 (17) |
C25 | 0.025 (2) | 0.0254 (19) | 0.0247 (18) | 0.0089 (17) | −0.0002 (16) | −0.0038 (15) |
Fe1 | 0.0253 (3) | 0.0217 (3) | 0.0183 (2) | 0.0056 (2) | 0.0036 (2) | −0.00126 (19) |
C31 | 0.021 (2) | 0.032 (2) | 0.030 (2) | 0.0087 (17) | 0.0090 (17) | −0.0026 (16) |
C32 | 0.033 (2) | 0.030 (2) | 0.0231 (18) | 0.0142 (18) | 0.0030 (17) | 0.0039 (15) |
C33 | 0.035 (2) | 0.0217 (19) | 0.0235 (18) | 0.0131 (17) | 0.0033 (16) | 0.0000 (15) |
C34 | 0.039 (2) | 0.033 (2) | 0.0180 (17) | 0.0175 (19) | −0.0009 (16) | −0.0057 (15) |
C35 | 0.042 (3) | 0.031 (2) | 0.0260 (19) | 0.0141 (19) | 0.0156 (18) | 0.0078 (16) |
C1—C2 | 1.344 (4) | C13—C135 | 1.342 (4) |
C1—C9 | 1.370 (5) | C13—C131 | 1.345 (4) |
C1—C11 | 1.439 (5) | C131—C132 | 1.346 (4) |
C2—C3 | 1.365 (4) | C131—H131 | 0.9300 |
C2—H2 | 0.9300 | C132—C133 | 1.366 (4) |
C3—C4 | 1.341 (4) | C132—H132 | 0.9300 |
C3—H3 | 0.9300 | C133—C134 | 1.357 (4) |
C4—N2 | 1.376 (4) | C133—C21 | 1.448 (4) |
C4—C10 | 1.409 (4) | C134—C135 | 1.350 (4) |
N2—C18 | 1.437 (4) | C134—H134 | 0.9300 |
N2—C14 | 1.441 (4) | C135—H135 | 0.9300 |
C14—C15 | 1.496 (5) | C21—C25 | 1.397 (4) |
C14—H14A | 0.9700 | C21—C22 | 1.402 (4) |
C14—H14B | 0.9700 | C21—Fe1 | 1.996 (3) |
C15—C16 | 1.494 (5) | C22—C23 | 1.389 (4) |
C15—H15A | 0.9700 | C22—Fe1 | 1.987 (4) |
C15—H15B | 0.9700 | C22—H22 | 0.9300 |
C16—C17 | 1.485 (5) | C23—C24 | 1.383 (5) |
C16—H16A | 0.9700 | C23—Fe1 | 2.001 (4) |
C16—H16B | 0.9700 | C23—H23 | 0.9300 |
C17—C18 | 1.482 (5) | C24—C25 | 1.378 (4) |
C17—H17A | 0.9700 | C24—Fe1 | 1.999 (4) |
C17—H17B | 0.9700 | C24—H24 | 0.9300 |
C18—H18A | 0.9700 | C25—Fe1 | 1.991 (4) |
C18—H18B | 0.9700 | C25—H25 | 0.9300 |
C5—C6 | 1.339 (4) | Fe1—C32 | 1.980 (4) |
C5—C10 | 1.365 (4) | Fe1—C31 | 1.992 (4) |
C5—H5 | 0.9300 | Fe1—C33 | 1.994 (4) |
C6—C7 | 1.376 (4) | Fe1—C34 | 2.001 (4) |
C6—H6 | 0.9300 | Fe1—C35 | 2.006 (4) |
C7—C8 | 1.338 (4) | C31—C32 | 1.378 (4) |
C7—H7 | 0.9300 | C31—C35 | 1.380 (4) |
C8—C9 | 1.380 (4) | C31—H31 | 0.9300 |
C8—C12 | 1.447 (4) | C32—C33 | 1.386 (4) |
C9—C10 | 1.406 (4) | C32—H32 | 0.9300 |
C11—O11 | 1.187 (4) | C33—C34 | 1.386 (4) |
C11—N1 | 1.372 (4) | C33—H33 | 0.9300 |
C12—O12 | 1.193 (4) | C34—C35 | 1.382 (5) |
C12—N1 | 1.364 (4) | C34—H34 | 0.9300 |
N1—C13 | 1.428 (4) | C35—H35 | 0.9300 |
C2—C1—C9 | 119.5 (3) | C21—C22—Fe1 | 69.72 (18) |
C2—C1—C11 | 119.8 (3) | C23—C22—H22 | 125.9 |
C9—C1—C11 | 120.6 (3) | C21—C22—H22 | 125.9 |
C1—C2—C3 | 121.1 (3) | Fe1—C22—H22 | 125.8 |
C1—C2—H2 | 119.4 | C24—C23—C22 | 108.2 (3) |
C3—C2—H2 | 119.4 | C24—C23—Fe1 | 69.7 (2) |
C4—C3—C2 | 121.6 (3) | C22—C23—Fe1 | 69.1 (2) |
C4—C3—H3 | 119.2 | C24—C23—H23 | 125.9 |
C2—C3—H3 | 119.2 | C22—C23—H23 | 125.9 |
C3—C4—N2 | 123.0 (3) | Fe1—C23—H23 | 126.9 |
C3—C4—C10 | 119.1 (3) | C25—C24—C23 | 108.1 (3) |
N2—C4—C10 | 117.8 (3) | C25—C24—Fe1 | 69.5 (2) |
C4—N2—C18 | 116.5 (3) | C23—C24—Fe1 | 69.9 (2) |
C4—N2—C14 | 116.7 (3) | C25—C24—H24 | 125.9 |
C18—N2—C14 | 111.0 (3) | C23—C24—H24 | 125.9 |
N2—C14—C15 | 109.2 (3) | Fe1—C24—H24 | 126.3 |
N2—C14—H14A | 109.8 | C24—C25—C21 | 108.9 (3) |
C15—C14—H14A | 109.8 | C24—C25—Fe1 | 70.1 (2) |
N2—C14—H14B | 109.8 | C21—C25—Fe1 | 69.65 (19) |
C15—C14—H14B | 109.8 | C24—C25—H25 | 125.5 |
H14A—C14—H14B | 108.3 | C21—C25—H25 | 125.5 |
C16—C15—C14 | 110.4 (3) | Fe1—C25—H25 | 126.3 |
C16—C15—H15A | 109.6 | C32—Fe1—C22 | 104.70 (14) |
C14—C15—H15A | 109.6 | C32—Fe1—C25 | 155.51 (13) |
C16—C15—H15B | 109.6 | C22—Fe1—C25 | 68.67 (14) |
C14—C15—H15B | 109.6 | C32—Fe1—C31 | 40.59 (13) |
H15A—C15—H15B | 108.1 | C22—Fe1—C31 | 122.36 (14) |
C17—C16—C15 | 110.3 (3) | C25—Fe1—C31 | 121.76 (14) |
C17—C16—H16A | 109.6 | C32—Fe1—C33 | 40.83 (13) |
C15—C16—H16A | 109.6 | C22—Fe1—C33 | 119.13 (14) |
C17—C16—H16B | 109.6 | C25—Fe1—C33 | 163.07 (12) |
C15—C16—H16B | 109.6 | C31—Fe1—C33 | 68.48 (14) |
H16A—C16—H16B | 108.1 | C32—Fe1—C21 | 118.53 (14) |
C18—C17—C16 | 110.5 (3) | C22—Fe1—C21 | 41.21 (13) |
C18—C17—H17A | 109.5 | C25—Fe1—C21 | 41.03 (12) |
C16—C17—H17A | 109.5 | C31—Fe1—C21 | 105.82 (14) |
C18—C17—H17B | 109.5 | C33—Fe1—C21 | 154.23 (13) |
C16—C17—H17B | 109.5 | C32—Fe1—C24 | 160.97 (13) |
H17A—C17—H17B | 108.1 | C22—Fe1—C24 | 68.54 (14) |
N2—C18—C17 | 109.8 (3) | C25—Fe1—C24 | 40.42 (12) |
N2—C18—H18A | 109.7 | C31—Fe1—C24 | 158.00 (14) |
C17—C18—H18A | 109.7 | C33—Fe1—C24 | 125.60 (14) |
N2—C18—H18B | 109.7 | C21—Fe1—C24 | 68.85 (14) |
C17—C18—H18B | 109.7 | C32—Fe1—C34 | 68.31 (14) |
H18A—C18—H18B | 108.2 | C22—Fe1—C34 | 155.87 (13) |
C6—C5—C10 | 121.5 (3) | C25—Fe1—C34 | 127.05 (14) |
C6—C5—H5 | 119.2 | C31—Fe1—C34 | 68.20 (14) |
C10—C5—H5 | 119.2 | C33—Fe1—C34 | 40.60 (13) |
C5—C6—C7 | 120.0 (3) | C21—Fe1—C34 | 162.61 (13) |
C5—C6—H6 | 120.0 | C24—Fe1—C34 | 110.20 (14) |
C7—C6—H6 | 120.0 | C32—Fe1—C23 | 123.09 (15) |
C8—C7—C6 | 120.2 (3) | C22—Fe1—C23 | 40.76 (13) |
C8—C7—H7 | 119.9 | C25—Fe1—C23 | 68.09 (15) |
C6—C7—H7 | 119.9 | C31—Fe1—C23 | 159.45 (14) |
C7—C8—C9 | 121.0 (3) | C33—Fe1—C23 | 107.17 (15) |
C7—C8—C12 | 119.1 (3) | C21—Fe1—C23 | 68.90 (14) |
C9—C8—C12 | 119.8 (3) | C24—Fe1—C23 | 40.44 (14) |
C1—C9—C8 | 120.9 (3) | C34—Fe1—C23 | 122.43 (15) |
C1—C9—C10 | 120.4 (3) | C32—Fe1—C35 | 67.95 (14) |
C8—C9—C10 | 118.5 (3) | C22—Fe1—C35 | 160.32 (13) |
C5—C10—C9 | 118.6 (3) | C25—Fe1—C35 | 110.01 (14) |
C5—C10—C4 | 123.2 (3) | C31—Fe1—C35 | 40.37 (13) |
C9—C10—C4 | 118.0 (3) | C33—Fe1—C35 | 68.05 (14) |
O11—C11—N1 | 119.4 (3) | C21—Fe1—C35 | 124.77 (14) |
O11—C11—C1 | 124.0 (3) | C24—Fe1—C35 | 124.08 (15) |
N1—C11—C1 | 116.6 (3) | C34—Fe1—C35 | 40.33 (13) |
O12—C12—N1 | 120.0 (3) | C23—Fe1—C35 | 158.47 (13) |
O12—C12—C8 | 122.9 (3) | C32—C31—C35 | 107.8 (3) |
N1—C12—C8 | 117.0 (3) | C32—C31—Fe1 | 69.2 (2) |
C12—N1—C11 | 124.9 (3) | C35—C31—Fe1 | 70.4 (2) |
C12—N1—C13 | 117.0 (3) | C32—C31—H31 | 126.1 |
C11—N1—C13 | 118.0 (3) | C35—C31—H31 | 126.1 |
C135—C13—C131 | 120.3 (3) | Fe1—C31—H31 | 125.9 |
C135—C13—N1 | 120.5 (3) | C31—C32—C33 | 108.5 (3) |
C131—C13—N1 | 119.2 (3) | C31—C32—Fe1 | 70.2 (2) |
C13—C131—C132 | 119.8 (3) | C33—C32—Fe1 | 70.1 (2) |
C13—C131—H131 | 120.1 | C31—C32—H32 | 125.8 |
C132—C131—H131 | 120.1 | C33—C32—H32 | 125.8 |
C131—C132—C133 | 121.0 (3) | Fe1—C32—H32 | 125.5 |
C131—C132—H132 | 119.5 | C32—C33—C34 | 107.4 (3) |
C133—C132—H132 | 119.5 | C32—C33—Fe1 | 69.03 (19) |
C134—C133—C132 | 118.0 (3) | C34—C33—Fe1 | 70.0 (2) |
C134—C133—C21 | 120.6 (3) | C32—C33—H33 | 126.3 |
C132—C133—C21 | 121.4 (3) | C34—C33—H33 | 126.3 |
C135—C134—C133 | 120.8 (3) | Fe1—C33—H33 | 126.3 |
C135—C134—H134 | 119.6 | C35—C34—C33 | 108.0 (3) |
C133—C134—H134 | 119.6 | C35—C34—Fe1 | 70.04 (19) |
C13—C135—C134 | 120.0 (3) | C33—C34—Fe1 | 69.4 (2) |
C13—C135—H135 | 120.0 | C35—C34—H34 | 126.0 |
C134—C135—H135 | 120.0 | C33—C34—H34 | 126.0 |
C25—C21—C22 | 106.6 (3) | Fe1—C34—H34 | 126.1 |
C25—C21—C133 | 127.0 (3) | C31—C35—C34 | 108.3 (3) |
C22—C21—C133 | 126.3 (3) | C31—C35—Fe1 | 69.3 (2) |
C25—C21—Fe1 | 69.32 (19) | C34—C35—Fe1 | 69.6 (2) |
C22—C21—Fe1 | 69.08 (18) | C31—C35—H35 | 125.8 |
C133—C21—Fe1 | 124.6 (2) | C34—C35—H35 | 125.8 |
C23—C22—C21 | 108.2 (3) | Fe1—C35—H35 | 126.9 |
C23—C22—Fe1 | 70.2 (2) | ||
C9—C1—C2—C3 | 1.1 (5) | C25—C21—Fe1—C24 | −37.0 (2) |
C11—C1—C2—C3 | 176.9 (3) | C22—C21—Fe1—C24 | 81.2 (2) |
C1—C2—C3—C4 | 1.3 (5) | C133—C21—Fe1—C24 | −158.4 (3) |
C2—C3—C4—N2 | 179.8 (3) | C25—C21—Fe1—C34 | 53.2 (5) |
C2—C3—C4—C10 | −4.4 (5) | C22—C21—Fe1—C34 | 171.4 (4) |
C3—C4—N2—C18 | −118.0 (4) | C133—C21—Fe1—C34 | −68.2 (6) |
C10—C4—N2—C18 | 66.1 (4) | C25—C21—Fe1—C23 | −80.5 (2) |
C3—C4—N2—C14 | 16.3 (5) | C22—C21—Fe1—C23 | 37.7 (2) |
C10—C4—N2—C14 | −159.5 (3) | C133—C21—Fe1—C23 | 158.1 (3) |
C4—N2—C14—C15 | 161.4 (3) | C25—C21—Fe1—C35 | 80.6 (2) |
C18—N2—C14—C15 | −61.9 (4) | C22—C21—Fe1—C35 | −161.3 (2) |
N2—C14—C15—C16 | 57.5 (4) | C133—C21—Fe1—C35 | −40.8 (3) |
C14—C15—C16—C17 | −54.3 (5) | C25—C24—Fe1—C32 | 154.2 (4) |
C15—C16—C17—C18 | 54.4 (5) | C23—C24—Fe1—C32 | 34.8 (5) |
C4—N2—C18—C17 | −160.9 (3) | C25—C24—Fe1—C22 | 81.9 (2) |
C14—N2—C18—C17 | 62.3 (4) | C23—C24—Fe1—C22 | −37.50 (19) |
C16—C17—C18—N2 | −58.0 (4) | C23—C24—Fe1—C25 | −119.4 (3) |
C10—C5—C6—C7 | −1.1 (5) | C25—C24—Fe1—C31 | −42.3 (4) |
C5—C6—C7—C8 | −2.1 (5) | C23—C24—Fe1—C31 | −161.7 (3) |
C6—C7—C8—C9 | 2.4 (5) | C25—C24—Fe1—C33 | −166.91 (19) |
C6—C7—C8—C12 | −173.8 (3) | C23—C24—Fe1—C33 | 73.7 (2) |
C2—C1—C9—C8 | 175.9 (3) | C25—C24—Fe1—C21 | 37.50 (19) |
C11—C1—C9—C8 | 0.1 (5) | C23—C24—Fe1—C21 | −81.9 (2) |
C2—C1—C9—C10 | −0.1 (5) | C25—C24—Fe1—C34 | −123.9 (2) |
C11—C1—C9—C10 | −175.9 (3) | C23—C24—Fe1—C34 | 116.7 (2) |
C7—C8—C9—C1 | −175.5 (3) | C25—C24—Fe1—C23 | 119.4 (3) |
C12—C8—C9—C1 | 0.6 (5) | C25—C24—Fe1—C35 | −81.0 (2) |
C7—C8—C9—C10 | 0.5 (5) | C23—C24—Fe1—C35 | 159.66 (19) |
C12—C8—C9—C10 | 176.6 (3) | C24—C23—Fe1—C32 | −167.17 (19) |
C6—C5—C10—C9 | 4.0 (5) | C22—C23—Fe1—C32 | 73.0 (2) |
C6—C5—C10—C4 | 179.2 (3) | C24—C23—Fe1—C22 | 119.8 (3) |
C1—C9—C10—C5 | 172.4 (3) | C24—C23—Fe1—C25 | 37.51 (19) |
C8—C9—C10—C5 | −3.6 (4) | C22—C23—Fe1—C25 | −82.3 (2) |
C1—C9—C10—C4 | −3.0 (4) | C24—C23—Fe1—C31 | 160.4 (3) |
C8—C9—C10—C4 | −179.1 (3) | C22—C23—Fe1—C31 | 40.6 (5) |
C3—C4—C10—C5 | −170.0 (3) | C24—C23—Fe1—C33 | −125.2 (2) |
N2—C4—C10—C5 | 6.0 (5) | C22—C23—Fe1—C33 | 115.0 (2) |
C3—C4—C10—C9 | 5.2 (4) | C24—C23—Fe1—C21 | 81.8 (2) |
N2—C4—C10—C9 | −178.8 (3) | C22—C23—Fe1—C21 | −38.1 (2) |
C2—C1—C11—O11 | 3.1 (5) | C22—C23—Fe1—C24 | −119.8 (3) |
C9—C1—C11—O11 | 178.9 (3) | C24—C23—Fe1—C34 | −83.4 (2) |
C2—C1—C11—N1 | −174.7 (3) | C22—C23—Fe1—C34 | 156.8 (2) |
C9—C1—C11—N1 | 1.1 (4) | C24—C23—Fe1—C35 | −51.7 (5) |
C7—C8—C12—O12 | −3.6 (5) | C22—C23—Fe1—C35 | −171.5 (3) |
C9—C8—C12—O12 | −179.7 (3) | C22—Fe1—C31—C32 | 73.9 (2) |
C7—C8—C12—N1 | 173.8 (3) | C25—Fe1—C31—C32 | 157.30 (19) |
C9—C8—C12—N1 | −2.4 (4) | C33—Fe1—C31—C32 | −37.83 (19) |
O12—C12—N1—C11 | −178.8 (3) | C21—Fe1—C31—C32 | 115.6 (2) |
C8—C12—N1—C11 | 3.8 (4) | C24—Fe1—C31—C32 | −171.8 (3) |
O12—C12—N1—C13 | 3.9 (4) | C34—Fe1—C31—C32 | −81.7 (2) |
C8—C12—N1—C13 | −173.5 (3) | C23—Fe1—C31—C32 | 43.7 (5) |
O11—C11—N1—C12 | 178.9 (3) | C35—Fe1—C31—C32 | −118.8 (3) |
C1—C11—N1—C12 | −3.1 (4) | C32—Fe1—C31—C35 | 118.8 (3) |
O11—C11—N1—C13 | −3.8 (4) | C22—Fe1—C31—C35 | −167.3 (2) |
C1—C11—N1—C13 | 174.1 (3) | C25—Fe1—C31—C35 | −83.9 (2) |
C12—N1—C13—C135 | −90.2 (4) | C33—Fe1—C31—C35 | 81.0 (2) |
C11—N1—C13—C135 | 92.3 (4) | C21—Fe1—C31—C35 | −125.6 (2) |
C12—N1—C13—C131 | 89.1 (4) | C24—Fe1—C31—C35 | −53.0 (4) |
C11—N1—C13—C131 | −88.4 (4) | C34—Fe1—C31—C35 | 37.2 (2) |
C135—C13—C131—C132 | 0.5 (5) | C23—Fe1—C31—C35 | 162.5 (4) |
N1—C13—C131—C132 | −178.8 (3) | C35—C31—C32—C33 | −0.1 (4) |
C13—C131—C132—C133 | 0.1 (6) | Fe1—C31—C32—C33 | 59.9 (2) |
C131—C132—C133—C134 | −1.1 (5) | C35—C31—C32—Fe1 | −60.1 (3) |
C131—C132—C133—C21 | 179.6 (3) | C22—Fe1—C32—C31 | −123.0 (2) |
C132—C133—C134—C135 | 1.5 (5) | C25—Fe1—C32—C31 | −52.3 (4) |
C21—C133—C134—C135 | −179.2 (3) | C33—Fe1—C32—C31 | 119.2 (3) |
C131—C13—C135—C134 | 0.0 (5) | C21—Fe1—C32—C31 | −80.9 (2) |
N1—C13—C135—C134 | 179.2 (3) | C24—Fe1—C32—C31 | 170.6 (4) |
C133—C134—C135—C13 | −1.0 (5) | C34—Fe1—C32—C31 | 81.4 (2) |
C134—C133—C21—C25 | 6.4 (5) | C23—Fe1—C32—C31 | −163.19 (19) |
C132—C133—C21—C25 | −174.3 (3) | C35—Fe1—C32—C31 | 37.76 (19) |
C134—C133—C21—C22 | −176.3 (3) | C22—Fe1—C32—C33 | 117.8 (2) |
C132—C133—C21—C22 | 3.0 (5) | C25—Fe1—C32—C33 | −171.6 (3) |
C134—C133—C21—Fe1 | 95.5 (4) | C31—Fe1—C32—C33 | −119.2 (3) |
C132—C133—C21—Fe1 | −85.2 (4) | C21—Fe1—C32—C33 | 159.82 (19) |
C25—C21—C22—C23 | −0.4 (4) | C24—Fe1—C32—C33 | 51.3 (5) |
C133—C21—C22—C23 | −178.1 (3) | C34—Fe1—C32—C33 | −37.9 (2) |
Fe1—C21—C22—C23 | −59.8 (2) | C23—Fe1—C32—C33 | 77.6 (2) |
C25—C21—C22—Fe1 | 59.4 (2) | C35—Fe1—C32—C33 | −81.5 (2) |
C133—C21—C22—Fe1 | −118.3 (3) | C31—C32—C33—C34 | −0.3 (4) |
C21—C22—C23—C24 | 0.6 (4) | Fe1—C32—C33—C34 | 59.7 (2) |
Fe1—C22—C23—C24 | −58.9 (3) | C31—C32—C33—Fe1 | −60.0 (2) |
C21—C22—C23—Fe1 | 59.5 (2) | C22—Fe1—C33—C32 | −78.4 (2) |
C22—C23—C24—C25 | −0.6 (4) | C25—Fe1—C33—C32 | 168.0 (4) |
Fe1—C23—C24—C25 | −59.2 (3) | C31—Fe1—C33—C32 | 37.6 (2) |
C22—C23—C24—Fe1 | 58.5 (3) | C21—Fe1—C33—C32 | −44.2 (4) |
C23—C24—C25—C21 | 0.4 (4) | C24—Fe1—C33—C32 | −161.8 (2) |
Fe1—C24—C25—C21 | −59.0 (2) | C34—Fe1—C33—C32 | 118.8 (3) |
C23—C24—C25—Fe1 | 59.4 (3) | C23—Fe1—C33—C32 | −121.1 (2) |
C22—C21—C25—C24 | 0.0 (4) | C35—Fe1—C33—C32 | 81.2 (2) |
C133—C21—C25—C24 | 177.7 (3) | C32—Fe1—C33—C34 | −118.8 (3) |
Fe1—C21—C25—C24 | 59.3 (2) | C22—Fe1—C33—C34 | 162.8 (2) |
C22—C21—C25—Fe1 | −59.3 (2) | C25—Fe1—C33—C34 | 49.2 (6) |
C133—C21—C25—Fe1 | 118.4 (4) | C31—Fe1—C33—C34 | −81.2 (2) |
C23—C22—Fe1—C32 | −124.1 (2) | C21—Fe1—C33—C34 | −163.0 (3) |
C21—C22—Fe1—C32 | 116.7 (2) | C24—Fe1—C33—C34 | 79.5 (3) |
C23—C22—Fe1—C25 | 80.8 (2) | C23—Fe1—C33—C34 | 120.1 (2) |
C21—C22—Fe1—C25 | −38.4 (2) | C35—Fe1—C33—C34 | −37.6 (2) |
C23—C22—Fe1—C31 | −164.3 (2) | C32—C33—C34—C35 | 0.6 (4) |
C21—C22—Fe1—C31 | 76.5 (2) | Fe1—C33—C34—C35 | 59.7 (2) |
C23—C22—Fe1—C33 | −82.6 (2) | C32—C33—C34—Fe1 | −59.1 (2) |
C21—C22—Fe1—C33 | 158.2 (2) | C32—Fe1—C34—C35 | −81.0 (2) |
C23—C22—Fe1—C21 | 119.2 (3) | C22—Fe1—C34—C35 | −158.3 (3) |
C23—C22—Fe1—C24 | 37.2 (2) | C25—Fe1—C34—C35 | 76.9 (3) |
C21—C22—Fe1—C24 | −82.0 (2) | C31—Fe1—C34—C35 | −37.2 (2) |
C23—C22—Fe1—C34 | −54.5 (4) | C33—Fe1—C34—C35 | −119.1 (3) |
C21—C22—Fe1—C34 | −173.7 (3) | C21—Fe1—C34—C35 | 35.7 (6) |
C21—C22—Fe1—C23 | −119.2 (3) | C24—Fe1—C34—C35 | 119.3 (2) |
C23—C22—Fe1—C35 | 170.7 (4) | C23—Fe1—C34—C35 | 162.6 (2) |
C21—C22—Fe1—C35 | 51.5 (5) | C32—Fe1—C34—C33 | 38.1 (2) |
C24—C25—Fe1—C32 | −160.0 (3) | C22—Fe1—C34—C33 | −39.2 (4) |
C21—C25—Fe1—C32 | −39.9 (4) | C25—Fe1—C34—C33 | −164.0 (2) |
C24—C25—Fe1—C22 | −81.5 (2) | C31—Fe1—C34—C33 | 81.9 (2) |
C21—C25—Fe1—C22 | 38.6 (2) | C21—Fe1—C34—C33 | 154.8 (4) |
C24—C25—Fe1—C31 | 162.7 (2) | C24—Fe1—C34—C33 | −121.6 (2) |
C21—C25—Fe1—C31 | −77.1 (2) | C23—Fe1—C34—C33 | −78.2 (3) |
C24—C25—Fe1—C33 | 39.2 (6) | C35—Fe1—C34—C33 | 119.1 (3) |
C21—C25—Fe1—C33 | 159.4 (4) | C32—C31—C35—C34 | 0.5 (4) |
C24—C25—Fe1—C21 | −120.1 (3) | Fe1—C31—C35—C34 | −58.8 (3) |
C21—C25—Fe1—C24 | 120.1 (3) | C32—C31—C35—Fe1 | 59.3 (2) |
C24—C25—Fe1—C34 | 77.3 (3) | C33—C34—C35—C31 | −0.7 (4) |
C21—C25—Fe1—C34 | −162.5 (2) | Fe1—C34—C35—C31 | 58.6 (3) |
C24—C25—Fe1—C23 | −37.5 (2) | C33—C34—C35—Fe1 | −59.3 (3) |
C21—C25—Fe1—C23 | 82.6 (2) | C32—Fe1—C35—C31 | −37.95 (19) |
C24—C25—Fe1—C35 | 119.5 (2) | C22—Fe1—C35—C31 | 33.4 (5) |
C21—C25—Fe1—C35 | −120.4 (2) | C25—Fe1—C35—C31 | 115.9 (2) |
C25—C21—Fe1—C32 | 162.40 (19) | C33—Fe1—C35—C31 | −82.1 (2) |
C22—C21—Fe1—C32 | −79.5 (2) | C21—Fe1—C35—C31 | 72.3 (2) |
C133—C21—Fe1—C32 | 41.0 (3) | C24—Fe1—C35—C31 | 158.83 (19) |
C25—C21—Fe1—C22 | −118.1 (3) | C34—Fe1—C35—C31 | −120.0 (3) |
C133—C21—Fe1—C22 | 120.5 (4) | C23—Fe1—C35—C31 | −163.3 (4) |
C22—C21—Fe1—C25 | 118.1 (3) | C32—Fe1—C35—C34 | 82.0 (2) |
C133—C21—Fe1—C25 | −121.4 (4) | C22—Fe1—C35—C34 | 153.4 (4) |
C25—C21—Fe1—C31 | 120.5 (2) | C25—Fe1—C35—C34 | −124.2 (2) |
C22—C21—Fe1—C31 | −121.4 (2) | C31—Fe1—C35—C34 | 120.0 (3) |
C133—C21—Fe1—C31 | −0.9 (3) | C33—Fe1—C35—C34 | 37.8 (2) |
C25—C21—Fe1—C33 | −166.3 (3) | C21—Fe1—C35—C34 | −167.7 (2) |
C22—C21—Fe1—C33 | −48.2 (4) | C24—Fe1—C35—C34 | −81.2 (3) |
C133—C21—Fe1—C33 | 72.2 (4) | C23—Fe1—C35—C34 | −43.3 (5) |
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