Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807009543/tk2134sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807009543/tk2134Isup2.hkl |
CCDC reference: 643122
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.005 Å
- R factor = 0.055
- wR factor = 0.137
- Data-to-parameter ratio = 19.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.56 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C32 - C34 .. 6.77 su
0 ALERT level A = In general: serious problem 0 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Fe2(C21H21N3O2)(C17H14P)2] | F(000) = 1992 |
Mr = 957.61 | Dx = 1.366 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 8094 reflections |
a = 13.0367 (6) Å | θ = 2.3–26.8° |
b = 18.1046 (8) Å | µ = 0.74 mm−1 |
c = 19.9474 (9) Å | T = 173 K |
β = 98.503 (1)° | Rectangular, yellow |
V = 4656.3 (4) Å3 | 0.41 × 0.19 × 0.15 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 11042 independent reflections |
Radiation source: fine-focus sealed tube | 6939 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.058 |
φ and ω scans | θmax = 28.3°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Blessing, 1995; Sheldrick, 2004) | h = −17→17 |
Tmin = 0.752, Tmax = 0.897 | k = −24→24 |
40636 measured reflections | l = −26→26 |
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)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.137 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0487P)2 + 5.1991P] where P = (Fo2 + 2Fc2)/3 |
11042 reflections | (Δ/σ)max = 0.002 |
577 parameters | Δρmax = 0.86 e Å−3 |
0 restraints | Δρmin = −0.55 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 | ||
Fe1 | 0.59942 (4) | 0.17569 (3) | 0.15623 (2) | 0.02942 (13) | |
Fe2 | 0.62759 (4) | 0.39091 (3) | 0.56167 (3) | 0.03390 (14) | |
P1 | 0.66323 (7) | 0.02937 (5) | 0.26073 (4) | 0.02751 (19) | |
P2 | 0.52045 (6) | 0.27767 (5) | 0.42849 (4) | 0.02602 (19) | |
O1 | 0.9458 (2) | 0.11664 (18) | 0.35088 (14) | 0.0534 (8) | |
O2 | 0.7609 (2) | 0.16620 (19) | 0.66170 (14) | 0.0608 (9) | |
N56 | 0.7972 (2) | 0.18048 (16) | 0.35440 (14) | 0.0336 (7) | |
H56 | 0.7542 | 0.1973 | 0.3795 | 0.040* | |
N57 | 0.8165 (2) | 0.15682 (15) | 0.49248 (14) | 0.0293 (6) | |
N58 | 0.6599 (2) | 0.19815 (15) | 0.56402 (14) | 0.0309 (6) | |
H58 | 0.6545 | 0.2003 | 0.5206 | 0.037* | |
C1 | 0.5438 (3) | 0.2027 (2) | 0.05813 (18) | 0.0473 (10) | |
H1 | 0.4823 | 0.2275 | 0.0428 | 0.057* | |
C2 | 0.6422 (3) | 0.2358 (2) | 0.07921 (19) | 0.0502 (11) | |
H2 | 0.6562 | 0.2862 | 0.0806 | 0.060* | |
C3 | 0.7147 (3) | 0.1792 (3) | 0.09753 (19) | 0.0515 (11) | |
H3 | 0.7850 | 0.1856 | 0.1128 | 0.062* | |
C4 | 0.6619 (3) | 0.1105 (2) | 0.08866 (19) | 0.0488 (10) | |
H4 | 0.6912 | 0.0640 | 0.0971 | 0.059* | |
C5 | 0.5561 (3) | 0.1258 (2) | 0.06456 (17) | 0.0463 (10) | |
H5 | 0.5038 | 0.0909 | 0.0547 | 0.056* | |
C6 | 0.5014 (2) | 0.13974 (19) | 0.22034 (15) | 0.0282 (7) | |
H6 | 0.4469 | 0.1066 | 0.2097 | 0.034* | |
C7 | 0.4944 (3) | 0.21762 (19) | 0.21315 (17) | 0.0350 (8) | |
H7 | 0.4349 | 0.2442 | 0.1969 | 0.042* | |
C8 | 0.5932 (3) | 0.24753 (19) | 0.23495 (17) | 0.0361 (8) | |
H8 | 0.6096 | 0.2975 | 0.2363 | 0.043* | |
C9 | 0.6646 (3) | 0.18849 (19) | 0.25478 (16) | 0.0314 (8) | |
C10 | 0.6065 (2) | 0.12042 (17) | 0.24663 (15) | 0.0263 (7) | |
C11 | 0.5536 (3) | −0.02908 (18) | 0.22422 (17) | 0.0338 (8) | |
C12 | 0.5537 (3) | −0.0576 (2) | 0.15936 (19) | 0.0474 (10) | |
H12 | 0.6081 | −0.0465 | 0.1356 | 0.057* | |
C13 | 0.4730 (4) | −0.1025 (2) | 0.1300 (2) | 0.0646 (14) | |
H13 | 0.4726 | −0.1201 | 0.0861 | 0.078* | |
C14 | 0.3943 (4) | −0.1212 (2) | 0.1649 (3) | 0.0619 (13) | |
H14 | 0.3416 | −0.1523 | 0.1451 | 0.074* | |
C15 | 0.3925 (3) | −0.0947 (2) | 0.2283 (2) | 0.0547 (11) | |
H15 | 0.3388 | −0.1076 | 0.2519 | 0.066* | |
C16 | 0.4715 (3) | −0.0481 (2) | 0.25793 (19) | 0.0404 (9) | |
H16 | 0.4692 | −0.0293 | 0.3011 | 0.049* | |
C17 | 0.6636 (2) | 0.01457 (18) | 0.35190 (16) | 0.0286 (7) | |
C18 | 0.6050 (3) | 0.0544 (2) | 0.39186 (18) | 0.0385 (9) | |
H18 | 0.5624 | 0.0923 | 0.3726 | 0.046* | |
C19 | 0.6091 (3) | 0.0382 (2) | 0.46069 (19) | 0.0461 (10) | |
H19 | 0.5689 | 0.0650 | 0.4870 | 0.055* | |
C20 | 0.6728 (3) | −0.0176 (2) | 0.48947 (19) | 0.0497 (11) | |
H20 | 0.6760 | −0.0285 | 0.5353 | 0.060* | |
C21 | 0.7314 (3) | −0.0570 (2) | 0.4506 (2) | 0.0478 (10) | |
H21 | 0.7746 | −0.0945 | 0.4701 | 0.057* | |
C22 | 0.7265 (3) | −0.0413 (2) | 0.38243 (19) | 0.0388 (9) | |
H22 | 0.7662 | −0.0689 | 0.3565 | 0.047* | |
C23 | 0.7780 (3) | 0.1942 (2) | 0.28070 (18) | 0.0369 (8) | |
H23 | 0.8134 | 0.1553 | 0.2588 | 0.044* | |
C24 | 0.8264 (3) | 0.2684 (2) | 0.2647 (2) | 0.0574 (12) | |
H24A | 0.8989 | 0.2684 | 0.2828 | 0.086* | |
H24B | 0.7924 | 0.3078 | 0.2850 | 0.086* | |
H24C | 0.8181 | 0.2754 | 0.2165 | 0.086* | |
C25 | 0.8806 (3) | 0.1423 (2) | 0.38301 (19) | 0.0364 (8) | |
C26 | 0.8910 (3) | 0.13171 (18) | 0.45828 (17) | 0.0302 (7) | |
C27 | 0.9790 (3) | 0.0958 (2) | 0.4902 (2) | 0.0390 (9) | |
H27 | 1.0298 | 0.0797 | 0.4654 | 0.047* | |
C28 | 0.9900 (3) | 0.0844 (2) | 0.5590 (2) | 0.0435 (9) | |
H28 | 1.0481 | 0.0601 | 0.5812 | 0.052* | |
C29 | 0.9151 (3) | 0.1091 (2) | 0.5944 (2) | 0.0408 (9) | |
H29 | 0.9215 | 0.1023 | 0.6411 | 0.049* | |
C30 | 0.8287 (3) | 0.14456 (19) | 0.55931 (17) | 0.0322 (8) | |
C31 | 0.7460 (3) | 0.1706 (2) | 0.59962 (18) | 0.0363 (8) | |
C32 | 0.5742 (3) | 0.22477 (19) | 0.59759 (18) | 0.0326 (8) | |
H32 | 0.5997 | 0.2269 | 0.6463 | 0.039* | |
C33 | 0.4843 (3) | 0.17045 (19) | 0.58771 (19) | 0.0380 (8) | |
H33A | 0.5091 | 0.1220 | 0.6012 | 0.057* | |
H33B | 0.4540 | 0.1697 | 0.5408 | 0.057* | |
H33C | 0.4329 | 0.1854 | 0.6149 | 0.057* | |
C34 | 0.5347 (2) | 0.30096 (16) | 0.57619 (16) | 0.0287 (7) | |
C35 | 0.5122 (2) | 0.32918 (17) | 0.50585 (16) | 0.0262 (7) | |
C36 | 0.4792 (3) | 0.40426 (18) | 0.51149 (18) | 0.0328 (8) | |
H36 | 0.4587 | 0.4362 | 0.4755 | 0.039* | |
C37 | 0.4830 (3) | 0.4216 (2) | 0.58086 (18) | 0.0370 (8) | |
H37 | 0.4652 | 0.4667 | 0.5982 | 0.044* | |
C38 | 0.5182 (3) | 0.3587 (2) | 0.61924 (18) | 0.0370 (8) | |
H38 | 0.5288 | 0.3563 | 0.6663 | 0.044* | |
C39 | 0.7245 (3) | 0.4812 (2) | 0.5758 (2) | 0.0537 (12) | |
H39 | 0.7051 | 0.5299 | 0.5815 | 0.064* | |
C40 | 0.7513 (3) | 0.4294 (2) | 0.6278 (2) | 0.0525 (11) | |
H40 | 0.7519 | 0.4376 | 0.6739 | 0.063* | |
C41 | 0.7771 (3) | 0.3626 (2) | 0.5978 (2) | 0.0519 (11) | |
H41 | 0.7987 | 0.3194 | 0.6210 | 0.062* | |
C42 | 0.7649 (3) | 0.3723 (2) | 0.5269 (2) | 0.0525 (11) | |
H42 | 0.7760 | 0.3367 | 0.4951 | 0.063* | |
C43 | 0.7324 (3) | 0.4463 (2) | 0.5129 (2) | 0.0500 (11) | |
H43 | 0.7187 | 0.4681 | 0.4703 | 0.060* | |
C44 | 0.5148 (3) | 0.35269 (18) | 0.36578 (17) | 0.0303 (7) | |
C45 | 0.6086 (3) | 0.3835 (2) | 0.3542 (2) | 0.0425 (9) | |
H45 | 0.6705 | 0.3663 | 0.3783 | 0.051* | |
C46 | 0.6104 (4) | 0.4392 (2) | 0.3072 (2) | 0.0540 (12) | |
H46 | 0.6736 | 0.4596 | 0.3005 | 0.065* | |
C47 | 0.5206 (4) | 0.4650 (2) | 0.2703 (2) | 0.0547 (12) | |
H47 | 0.5225 | 0.5026 | 0.2388 | 0.066* | |
C48 | 0.4271 (4) | 0.4341 (2) | 0.28042 (19) | 0.0505 (10) | |
H48 | 0.3657 | 0.4508 | 0.2552 | 0.061* | |
C49 | 0.4242 (3) | 0.3780 (2) | 0.32835 (18) | 0.0388 (9) | |
H49 | 0.3609 | 0.3577 | 0.3350 | 0.047* | |
C50 | 0.3903 (2) | 0.23750 (17) | 0.40828 (16) | 0.0252 (7) | |
C51 | 0.3073 (2) | 0.25192 (19) | 0.44335 (17) | 0.0311 (7) | |
H51 | 0.3157 | 0.2848 | 0.4796 | 0.037* | |
C52 | 0.2126 (3) | 0.2174 (2) | 0.42429 (18) | 0.0380 (9) | |
H52 | 0.1579 | 0.2273 | 0.4481 | 0.046* | |
C53 | 0.1982 (3) | 0.1686 (2) | 0.3707 (2) | 0.0437 (9) | |
H53 | 0.1341 | 0.1463 | 0.3578 | 0.052* | |
C54 | 0.2797 (3) | 0.1533 (2) | 0.3364 (2) | 0.0515 (11) | |
H54 | 0.2712 | 0.1202 | 0.3004 | 0.062* | |
C55 | 0.3752 (3) | 0.1876 (2) | 0.35583 (18) | 0.0385 (9) | |
H55 | 0.4302 | 0.1765 | 0.3327 | 0.046* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0372 (3) | 0.0308 (3) | 0.0202 (2) | 0.0007 (2) | 0.0041 (2) | 0.0022 (2) |
Fe2 | 0.0293 (3) | 0.0294 (3) | 0.0399 (3) | −0.0017 (2) | −0.0051 (2) | −0.0028 (2) |
P1 | 0.0275 (4) | 0.0308 (4) | 0.0247 (4) | 0.0045 (4) | 0.0055 (3) | 0.0014 (4) |
P2 | 0.0230 (4) | 0.0271 (4) | 0.0284 (5) | −0.0014 (3) | 0.0053 (3) | −0.0021 (3) |
O1 | 0.0335 (14) | 0.086 (2) | 0.0413 (16) | 0.0063 (15) | 0.0079 (12) | −0.0108 (15) |
O2 | 0.0558 (18) | 0.096 (2) | 0.0301 (15) | 0.0245 (17) | 0.0034 (13) | 0.0160 (15) |
N56 | 0.0327 (16) | 0.0405 (17) | 0.0267 (15) | −0.0007 (13) | 0.0012 (12) | −0.0013 (13) |
N57 | 0.0259 (14) | 0.0285 (15) | 0.0318 (16) | −0.0008 (11) | −0.0013 (12) | −0.0002 (12) |
N58 | 0.0333 (15) | 0.0328 (15) | 0.0258 (15) | 0.0026 (12) | 0.0013 (12) | 0.0008 (12) |
C1 | 0.056 (3) | 0.062 (3) | 0.0236 (19) | 0.008 (2) | 0.0048 (18) | 0.0080 (18) |
C2 | 0.066 (3) | 0.053 (3) | 0.034 (2) | −0.001 (2) | 0.015 (2) | 0.0145 (19) |
C3 | 0.047 (2) | 0.082 (3) | 0.029 (2) | 0.001 (2) | 0.0146 (18) | 0.009 (2) |
C4 | 0.066 (3) | 0.056 (3) | 0.028 (2) | 0.018 (2) | 0.0197 (19) | 0.0019 (18) |
C5 | 0.063 (3) | 0.056 (3) | 0.0196 (18) | −0.004 (2) | 0.0057 (18) | −0.0084 (17) |
C6 | 0.0281 (17) | 0.0378 (19) | 0.0194 (16) | 0.0009 (14) | 0.0059 (13) | 0.0002 (14) |
C7 | 0.041 (2) | 0.040 (2) | 0.0238 (18) | 0.0106 (16) | 0.0021 (15) | −0.0015 (15) |
C8 | 0.058 (2) | 0.0258 (17) | 0.0239 (17) | 0.0015 (16) | 0.0031 (16) | −0.0023 (14) |
C9 | 0.0379 (19) | 0.0354 (19) | 0.0204 (17) | −0.0031 (15) | 0.0026 (14) | −0.0002 (14) |
C10 | 0.0319 (17) | 0.0279 (17) | 0.0191 (16) | −0.0002 (13) | 0.0036 (13) | −0.0007 (13) |
C11 | 0.043 (2) | 0.0247 (17) | 0.0312 (19) | 0.0029 (15) | −0.0037 (16) | 0.0037 (14) |
C12 | 0.060 (3) | 0.046 (2) | 0.034 (2) | 0.003 (2) | −0.0025 (19) | −0.0050 (18) |
C13 | 0.089 (4) | 0.051 (3) | 0.045 (3) | 0.003 (3) | −0.017 (3) | −0.019 (2) |
C14 | 0.066 (3) | 0.044 (3) | 0.066 (3) | −0.008 (2) | −0.020 (3) | −0.002 (2) |
C15 | 0.051 (3) | 0.051 (3) | 0.057 (3) | −0.013 (2) | −0.009 (2) | 0.016 (2) |
C16 | 0.042 (2) | 0.043 (2) | 0.034 (2) | −0.0082 (17) | −0.0032 (17) | 0.0041 (17) |
C17 | 0.0264 (17) | 0.0332 (18) | 0.0249 (17) | −0.0039 (14) | −0.0002 (14) | 0.0036 (14) |
C18 | 0.046 (2) | 0.035 (2) | 0.035 (2) | 0.0032 (16) | 0.0068 (17) | 0.0013 (16) |
C19 | 0.063 (3) | 0.042 (2) | 0.037 (2) | −0.014 (2) | 0.018 (2) | −0.0081 (18) |
C20 | 0.062 (3) | 0.057 (3) | 0.026 (2) | −0.023 (2) | −0.0059 (19) | 0.0104 (18) |
C21 | 0.040 (2) | 0.056 (3) | 0.044 (2) | −0.0001 (19) | −0.0052 (19) | 0.018 (2) |
C22 | 0.0296 (19) | 0.045 (2) | 0.040 (2) | 0.0015 (16) | −0.0026 (16) | 0.0074 (17) |
C23 | 0.039 (2) | 0.042 (2) | 0.0297 (19) | −0.0105 (16) | 0.0052 (16) | 0.0019 (16) |
C24 | 0.057 (3) | 0.066 (3) | 0.048 (3) | −0.026 (2) | 0.002 (2) | 0.009 (2) |
C25 | 0.0320 (19) | 0.0367 (19) | 0.039 (2) | −0.0079 (16) | 0.0009 (16) | −0.0059 (16) |
C26 | 0.0286 (18) | 0.0276 (17) | 0.0325 (19) | −0.0019 (14) | −0.0015 (14) | −0.0034 (14) |
C27 | 0.0277 (18) | 0.040 (2) | 0.048 (2) | 0.0040 (15) | 0.0011 (16) | −0.0030 (17) |
C28 | 0.032 (2) | 0.044 (2) | 0.051 (3) | 0.0090 (16) | −0.0059 (18) | 0.0057 (18) |
C29 | 0.039 (2) | 0.043 (2) | 0.038 (2) | 0.0059 (17) | −0.0034 (17) | 0.0070 (17) |
C30 | 0.0314 (18) | 0.0303 (18) | 0.0329 (19) | −0.0018 (14) | −0.0015 (15) | 0.0026 (15) |
C31 | 0.039 (2) | 0.0361 (19) | 0.032 (2) | 0.0039 (16) | −0.0010 (16) | 0.0068 (16) |
C32 | 0.0367 (19) | 0.0346 (19) | 0.0275 (18) | 0.0016 (15) | 0.0079 (15) | −0.0014 (15) |
C33 | 0.038 (2) | 0.0338 (19) | 0.044 (2) | 0.0000 (16) | 0.0109 (17) | 0.0070 (16) |
C34 | 0.0305 (17) | 0.0185 (15) | 0.0310 (18) | 0.0034 (13) | −0.0154 (14) | −0.0041 (13) |
C35 | 0.0202 (15) | 0.0259 (16) | 0.0321 (18) | −0.0032 (13) | 0.0025 (13) | −0.0039 (14) |
C36 | 0.0282 (18) | 0.0304 (18) | 0.038 (2) | 0.0004 (14) | −0.0030 (15) | −0.0028 (15) |
C37 | 0.039 (2) | 0.0323 (18) | 0.038 (2) | 0.0060 (16) | −0.0002 (16) | −0.0101 (16) |
C38 | 0.038 (2) | 0.045 (2) | 0.0284 (19) | −0.0001 (17) | 0.0030 (15) | −0.0048 (16) |
C39 | 0.036 (2) | 0.036 (2) | 0.081 (3) | −0.0098 (17) | −0.019 (2) | −0.007 (2) |
C40 | 0.039 (2) | 0.050 (2) | 0.061 (3) | −0.0051 (19) | −0.019 (2) | −0.007 (2) |
C41 | 0.031 (2) | 0.041 (2) | 0.077 (3) | 0.0000 (17) | −0.015 (2) | −0.002 (2) |
C42 | 0.030 (2) | 0.059 (3) | 0.068 (3) | −0.0077 (18) | 0.002 (2) | −0.010 (2) |
C43 | 0.034 (2) | 0.048 (2) | 0.066 (3) | −0.0144 (18) | 0.000 (2) | 0.007 (2) |
C44 | 0.0346 (19) | 0.0284 (17) | 0.0291 (18) | −0.0049 (14) | 0.0084 (15) | −0.0024 (14) |
C45 | 0.044 (2) | 0.041 (2) | 0.047 (2) | −0.0116 (17) | 0.0208 (18) | −0.0096 (18) |
C46 | 0.072 (3) | 0.045 (2) | 0.052 (3) | −0.029 (2) | 0.033 (2) | −0.013 (2) |
C47 | 0.100 (4) | 0.038 (2) | 0.031 (2) | −0.024 (2) | 0.023 (2) | −0.0052 (17) |
C48 | 0.069 (3) | 0.049 (2) | 0.031 (2) | −0.004 (2) | −0.001 (2) | 0.0071 (18) |
C49 | 0.046 (2) | 0.040 (2) | 0.0299 (19) | −0.0102 (17) | 0.0041 (17) | 0.0028 (16) |
C50 | 0.0249 (16) | 0.0242 (16) | 0.0261 (17) | −0.0029 (13) | 0.0021 (13) | −0.0005 (13) |
C51 | 0.0292 (18) | 0.0384 (19) | 0.0266 (18) | −0.0005 (15) | 0.0070 (14) | −0.0026 (15) |
C52 | 0.0271 (18) | 0.054 (2) | 0.034 (2) | −0.0028 (16) | 0.0073 (15) | 0.0087 (17) |
C53 | 0.033 (2) | 0.050 (2) | 0.048 (2) | −0.0152 (17) | 0.0034 (17) | −0.0013 (19) |
C54 | 0.050 (2) | 0.063 (3) | 0.042 (2) | −0.017 (2) | 0.0075 (19) | −0.023 (2) |
C55 | 0.037 (2) | 0.046 (2) | 0.035 (2) | −0.0081 (17) | 0.0130 (16) | −0.0106 (17) |
Fe1—C1 | 2.043 (4) | C18—H18 | 0.9300 |
Fe1—C2 | 2.027 (4) | C19—C20 | 1.379 (6) |
Fe1—C3 | 2.038 (4) | C19—H19 | 0.9300 |
Fe1—C4 | 2.049 (4) | C20—C21 | 1.367 (6) |
Fe1—C5 | 2.043 (4) | C20—H20 | 0.9300 |
Fe1—C6 | 2.043 (3) | C21—C22 | 1.381 (5) |
Fe1—C7 | 2.049 (3) | C21—H21 | 0.9300 |
Fe1—C8 | 2.050 (3) | C22—H22 | 0.9300 |
Fe1—C9 | 2.036 (3) | C23—C24 | 1.538 (5) |
Fe1—C10 | 2.052 (3) | C23—H23 | 0.9800 |
Fe2—C42 | 2.041 (4) | C24—H24A | 0.9600 |
Fe2—C41 | 2.042 (4) | C24—H24B | 0.9600 |
Fe2—C38 | 2.044 (4) | C24—H24C | 0.9600 |
Fe2—C40 | 2.048 (4) | C25—C26 | 1.500 (5) |
Fe2—C43 | 2.052 (4) | C26—C27 | 1.388 (5) |
Fe2—C37 | 2.055 (4) | C27—C28 | 1.374 (5) |
Fe2—C36 | 2.057 (3) | C27—H27 | 0.9300 |
Fe2—C39 | 2.060 (4) | C28—C29 | 1.363 (5) |
Fe2—C35 | 2.063 (3) | C28—H28 | 0.9300 |
Fe2—C34 | 2.075 (3) | C29—C30 | 1.392 (5) |
P1—C10 | 1.812 (3) | C29—H29 | 0.9300 |
P1—C17 | 1.837 (3) | C30—C31 | 1.512 (5) |
P1—C11 | 1.840 (4) | C32—C34 | 1.512 (4) |
P2—C35 | 1.820 (3) | C32—C33 | 1.521 (5) |
P2—C50 | 1.836 (3) | C32—H32 | 0.9800 |
P2—C44 | 1.841 (3) | C33—H33A | 0.9600 |
O1—C25 | 1.229 (4) | C33—H33B | 0.9600 |
O2—C31 | 1.227 (4) | C33—H33C | 0.9600 |
N56—C25 | 1.342 (4) | C34—C38 | 1.390 (5) |
N56—C23 | 1.475 (4) | C34—C35 | 1.481 (4) |
N56—H56 | 0.8600 | C35—C36 | 1.435 (4) |
N57—C30 | 1.338 (4) | C36—C37 | 1.413 (5) |
N57—C26 | 1.346 (4) | C36—H36 | 0.9300 |
N58—C31 | 1.333 (4) | C37—C38 | 1.410 (5) |
N58—C32 | 1.466 (4) | C37—H37 | 0.9300 |
N58—H58 | 0.8600 | C38—H38 | 0.9300 |
C1—C5 | 1.405 (6) | C39—C40 | 1.403 (6) |
C1—C2 | 1.422 (6) | C39—C43 | 1.421 (6) |
C1—H1 | 0.9300 | C39—H39 | 0.9300 |
C2—C3 | 1.405 (6) | C40—C41 | 1.412 (6) |
C2—H2 | 0.9300 | C40—H40 | 0.9300 |
C3—C4 | 1.420 (6) | C41—C42 | 1.411 (6) |
C3—H3 | 0.9300 | C41—H41 | 0.9300 |
C4—C5 | 1.419 (6) | C42—C43 | 1.421 (6) |
C4—H4 | 0.9300 | C42—H42 | 0.9300 |
C5—H5 | 0.9300 | C43—H43 | 0.9300 |
C6—C7 | 1.419 (5) | C44—C49 | 1.379 (5) |
C6—C10 | 1.435 (4) | C44—C45 | 1.393 (5) |
C6—H6 | 0.9300 | C45—C46 | 1.380 (6) |
C7—C8 | 1.406 (5) | C45—H45 | 0.9300 |
C7—H7 | 0.9300 | C46—C47 | 1.370 (6) |
C8—C9 | 1.434 (5) | C46—H46 | 0.9300 |
C8—H8 | 0.9300 | C47—C48 | 1.383 (6) |
C9—C10 | 1.443 (4) | C47—H47 | 0.9300 |
C9—C23 | 1.496 (5) | C48—C49 | 1.400 (5) |
C11—C16 | 1.389 (5) | C48—H48 | 0.9300 |
C11—C12 | 1.393 (5) | C49—H49 | 0.9300 |
C12—C13 | 1.390 (6) | C50—C55 | 1.374 (5) |
C12—H12 | 0.9300 | C50—C51 | 1.396 (4) |
C13—C14 | 1.365 (7) | C51—C52 | 1.386 (5) |
C13—H13 | 0.9300 | C51—H51 | 0.9300 |
C14—C15 | 1.357 (6) | C52—C53 | 1.378 (5) |
C14—H14 | 0.9300 | C52—H52 | 0.9300 |
C15—C16 | 1.394 (5) | C53—C54 | 1.373 (5) |
C15—H15 | 0.9300 | C53—H53 | 0.9300 |
C16—H16 | 0.9300 | C54—C55 | 1.394 (5) |
C17—C22 | 1.385 (5) | C54—H54 | 0.9300 |
C17—C18 | 1.385 (5) | C55—H55 | 0.9300 |
C18—C19 | 1.397 (5) | ||
C2—Fe1—C9 | 123.25 (16) | C14—C13—H13 | 119.7 |
C2—Fe1—C3 | 40.45 (16) | C12—C13—H13 | 119.7 |
C9—Fe1—C3 | 108.26 (16) | C15—C14—C13 | 120.4 (4) |
C2—Fe1—C5 | 68.24 (17) | C15—C14—H14 | 119.8 |
C9—Fe1—C5 | 159.26 (15) | C13—C14—H14 | 119.8 |
C3—Fe1—C5 | 68.21 (17) | C14—C15—C16 | 119.8 (4) |
C2—Fe1—C6 | 155.92 (16) | C14—C15—H15 | 120.1 |
C9—Fe1—C6 | 69.04 (13) | C16—C15—H15 | 120.1 |
C3—Fe1—C6 | 162.16 (16) | C11—C16—C15 | 121.2 (4) |
C5—Fe1—C6 | 107.70 (15) | C11—C16—H16 | 119.4 |
C2—Fe1—C1 | 40.89 (16) | C15—C16—H16 | 119.4 |
C9—Fe1—C1 | 159.35 (16) | C22—C17—C18 | 117.9 (3) |
C3—Fe1—C1 | 68.26 (17) | C22—C17—P1 | 117.2 (3) |
C5—Fe1—C1 | 40.22 (16) | C18—C17—P1 | 124.9 (3) |
C6—Fe1—C1 | 120.64 (15) | C17—C18—C19 | 120.8 (4) |
C2—Fe1—C4 | 68.30 (17) | C17—C18—H18 | 119.6 |
C9—Fe1—C4 | 123.43 (16) | C19—C18—H18 | 119.6 |
C3—Fe1—C4 | 40.66 (17) | C20—C19—C18 | 119.7 (4) |
C5—Fe1—C4 | 40.57 (16) | C20—C19—H19 | 120.1 |
C6—Fe1—C4 | 125.05 (16) | C18—C19—H19 | 120.1 |
C1—Fe1—C4 | 68.10 (16) | C21—C20—C19 | 119.9 (4) |
C2—Fe1—C7 | 120.15 (16) | C21—C20—H20 | 120.0 |
C9—Fe1—C7 | 68.94 (14) | C19—C20—H20 | 120.0 |
C3—Fe1—C7 | 156.44 (17) | C20—C21—C22 | 120.2 (4) |
C5—Fe1—C7 | 122.76 (16) | C20—C21—H21 | 119.9 |
C6—Fe1—C7 | 40.57 (13) | C22—C21—H21 | 119.9 |
C1—Fe1—C7 | 105.70 (15) | C21—C22—C17 | 121.5 (4) |
C4—Fe1—C7 | 160.22 (17) | C21—C22—H22 | 119.3 |
C2—Fe1—C8 | 106.64 (16) | C17—C22—H22 | 119.3 |
C9—Fe1—C8 | 41.09 (13) | N56—C23—C24 | 109.8 (3) |
C3—Fe1—C8 | 122.45 (17) | C9—C23—C24 | 113.8 (3) |
C5—Fe1—C8 | 158.33 (16) | N56—C23—H23 | 107.6 |
C6—Fe1—C8 | 67.88 (14) | C9—C23—H23 | 107.6 |
C1—Fe1—C8 | 122.23 (15) | C24—C23—H23 | 107.6 |
C4—Fe1—C8 | 159.08 (17) | C23—C24—H24A | 109.5 |
C7—Fe1—C8 | 40.11 (14) | C23—C24—H24B | 109.5 |
C2—Fe1—C10 | 161.10 (16) | H24A—C24—H24B | 109.5 |
C9—Fe1—C10 | 41.34 (12) | C23—C24—H24C | 109.5 |
C3—Fe1—C10 | 125.38 (15) | H24A—C24—H24C | 109.5 |
C5—Fe1—C10 | 122.79 (15) | H24B—C24—H24C | 109.5 |
C6—Fe1—C10 | 41.02 (12) | O1—C25—N56 | 123.5 (3) |
C1—Fe1—C10 | 157.16 (15) | O1—C25—C26 | 120.4 (3) |
C4—Fe1—C10 | 109.06 (15) | N56—C25—C26 | 116.1 (3) |
C7—Fe1—C10 | 68.93 (13) | N56—C23—C9 | 110.2 (3) |
C8—Fe1—C10 | 68.78 (13) | N57—C26—C27 | 122.4 (3) |
C42—Fe2—C41 | 40.44 (17) | N57—C26—C25 | 119.9 (3) |
C42—Fe2—C38 | 149.74 (17) | C27—C26—C25 | 117.7 (3) |
C41—Fe2—C38 | 116.04 (17) | C28—C27—C26 | 119.0 (3) |
C42—Fe2—C40 | 68.19 (18) | C28—C27—H27 | 120.5 |
C41—Fe2—C40 | 40.40 (16) | C26—C27—H27 | 120.5 |
C38—Fe2—C40 | 106.47 (17) | C29—C28—C27 | 119.5 (3) |
C42—Fe2—C43 | 40.65 (17) | C29—C28—H28 | 120.2 |
C41—Fe2—C43 | 67.83 (18) | C27—C28—H28 | 120.2 |
C38—Fe2—C43 | 167.00 (16) | C28—C29—C30 | 118.6 (4) |
C40—Fe2—C43 | 67.85 (18) | C28—C29—H29 | 120.7 |
C42—Fe2—C37 | 169.38 (17) | C30—C29—H29 | 120.7 |
C41—Fe2—C37 | 148.93 (17) | N57—C30—C29 | 123.1 (3) |
C38—Fe2—C37 | 40.23 (14) | N57—C30—C31 | 119.3 (3) |
C40—Fe2—C37 | 116.41 (16) | C29—C30—C31 | 117.6 (3) |
C43—Fe2—C37 | 130.51 (16) | O2—C31—N58 | 123.8 (3) |
C42—Fe2—C36 | 131.55 (16) | O2—C31—C30 | 119.8 (3) |
C41—Fe2—C36 | 169.04 (16) | N58—C31—C30 | 116.3 (3) |
C38—Fe2—C36 | 67.82 (14) | N58—C32—C34 | 114.9 (3) |
C40—Fe2—C36 | 150.18 (15) | N58—C32—C33 | 110.7 (3) |
C43—Fe2—C36 | 110.87 (16) | C34—C32—C33 | 109.2 (3) |
C37—Fe2—C36 | 40.18 (13) | N58—C32—H32 | 107.2 |
C42—Fe2—C39 | 68.07 (18) | C34—C32—H32 | 107.2 |
C41—Fe2—C39 | 67.46 (16) | C33—C32—H32 | 107.2 |
C38—Fe2—C39 | 127.90 (17) | C32—C33—H33A | 109.5 |
C40—Fe2—C39 | 39.94 (16) | C32—C33—H33B | 109.5 |
C43—Fe2—C39 | 40.44 (17) | H33A—C33—H33B | 109.5 |
C37—Fe2—C39 | 108.75 (16) | C32—C33—H33C | 109.5 |
C36—Fe2—C39 | 119.17 (15) | H33A—C33—H33C | 109.5 |
C42—Fe2—C35 | 109.46 (15) | H33B—C33—H33C | 109.5 |
C41—Fe2—C35 | 129.52 (15) | C38—C34—C35 | 107.4 (3) |
C38—Fe2—C35 | 68.60 (13) | C38—C34—C32 | 126.1 (3) |
C40—Fe2—C35 | 166.77 (15) | C35—C34—C32 | 126.4 (3) |
C43—Fe2—C35 | 119.51 (16) | C38—C34—Fe2 | 69.1 (2) |
C37—Fe2—C35 | 68.35 (13) | C35—C34—Fe2 | 68.59 (17) |
C36—Fe2—C35 | 40.78 (12) | C32—C34—Fe2 | 125.0 (2) |
C39—Fe2—C35 | 152.55 (16) | C36—C35—C34 | 105.8 (3) |
C42—Fe2—C34 | 118.48 (15) | C36—C35—P2 | 127.4 (3) |
C41—Fe2—C34 | 107.44 (15) | C34—C35—P2 | 126.8 (2) |
C38—Fe2—C34 | 39.44 (13) | C36—C35—Fe2 | 69.39 (18) |
C40—Fe2—C34 | 126.66 (16) | C34—C35—Fe2 | 69.46 (17) |
C43—Fe2—C34 | 153.25 (16) | P2—C35—Fe2 | 127.28 (16) |
C37—Fe2—C34 | 67.39 (13) | C37—C36—C35 | 108.6 (3) |
C36—Fe2—C34 | 68.52 (13) | C37—C36—Fe2 | 69.8 (2) |
C39—Fe2—C34 | 164.26 (16) | C35—C36—Fe2 | 69.83 (18) |
C35—Fe2—C34 | 41.95 (12) | C37—C36—H36 | 125.7 |
C10—P1—C17 | 103.15 (15) | C35—C36—H36 | 125.7 |
C10—P1—C11 | 100.74 (15) | Fe2—C36—H36 | 126.2 |
C17—P1—C11 | 101.32 (15) | C38—C37—C36 | 108.3 (3) |
C35—P2—C50 | 102.76 (14) | C38—C37—Fe2 | 69.5 (2) |
C35—P2—C44 | 101.35 (15) | C36—C37—Fe2 | 70.0 (2) |
C50—P2—C44 | 101.57 (15) | C38—C37—H37 | 125.8 |
C25—N56—C23 | 121.2 (3) | C36—C37—H37 | 125.8 |
C25—N56—H56 | 119.4 | Fe2—C37—H37 | 126.3 |
C23—N56—H56 | 119.4 | C34—C38—C37 | 109.8 (3) |
C30—N57—C26 | 117.4 (3) | C34—C38—Fe2 | 71.5 (2) |
C31—N58—C32 | 121.2 (3) | C37—C38—Fe2 | 70.3 (2) |
C31—N58—H58 | 119.4 | C34—C38—H38 | 125.1 |
C32—N58—H58 | 119.4 | C37—C38—H38 | 125.1 |
C5—C1—C2 | 107.7 (4) | Fe2—C38—H38 | 124.7 |
C5—C1—Fe1 | 69.9 (2) | C40—C39—C43 | 108.2 (4) |
C2—C1—Fe1 | 69.0 (2) | C40—C39—Fe2 | 69.6 (2) |
C5—C1—H1 | 126.1 | C43—C39—Fe2 | 69.5 (2) |
C2—C1—H1 | 126.1 | C40—C39—H39 | 125.9 |
Fe1—C1—H1 | 126.6 | C43—C39—H39 | 125.9 |
C3—C2—C1 | 108.2 (4) | Fe2—C39—H39 | 126.6 |
C3—C2—Fe1 | 70.2 (2) | C39—C40—C41 | 108.0 (4) |
C1—C2—Fe1 | 70.2 (2) | C39—C40—Fe2 | 70.5 (2) |
C3—C2—H2 | 125.9 | C41—C40—Fe2 | 69.6 (2) |
C1—C2—H2 | 125.9 | C39—C40—H40 | 126.0 |
Fe1—C2—H2 | 125.3 | C41—C40—H40 | 126.0 |
C2—C3—C4 | 108.2 (4) | Fe2—C40—H40 | 125.6 |
C2—C3—Fe1 | 69.4 (2) | C42—C41—C40 | 108.6 (4) |
C4—C3—Fe1 | 70.1 (2) | C42—C41—Fe2 | 69.7 (2) |
C2—C3—H3 | 125.9 | C40—C41—Fe2 | 70.1 (2) |
C4—C3—H3 | 125.9 | C42—C41—H41 | 125.7 |
Fe1—C3—H3 | 126.2 | C40—C41—H41 | 125.7 |
C5—C4—C3 | 107.4 (4) | Fe2—C41—H41 | 126.1 |
C5—C4—Fe1 | 69.5 (2) | C41—C42—C43 | 107.5 (4) |
C3—C4—Fe1 | 69.3 (2) | C41—C42—Fe2 | 69.8 (2) |
C5—C4—H4 | 126.3 | C43—C42—Fe2 | 70.1 (2) |
C3—C4—H4 | 126.3 | C41—C42—H42 | 126.3 |
Fe1—C4—H4 | 126.5 | C43—C42—H42 | 126.3 |
C1—C5—C4 | 108.5 (4) | Fe2—C42—H42 | 125.4 |
C1—C5—Fe1 | 69.9 (2) | C39—C43—C42 | 107.7 (4) |
C4—C5—Fe1 | 70.0 (2) | C39—C43—Fe2 | 70.1 (2) |
C1—C5—H5 | 125.8 | C42—C43—Fe2 | 69.3 (2) |
C4—C5—H5 | 125.8 | C39—C43—H43 | 126.1 |
Fe1—C5—H5 | 126.0 | C42—C43—H43 | 126.1 |
C7—C6—C10 | 108.9 (3) | Fe2—C43—H43 | 126.1 |
C7—C6—Fe1 | 70.0 (2) | C49—C44—C45 | 118.7 (3) |
C10—C6—Fe1 | 69.85 (18) | C49—C44—P2 | 123.9 (3) |
C7—C6—H6 | 125.6 | C45—C44—P2 | 117.4 (3) |
C10—C6—H6 | 125.6 | C46—C45—C44 | 120.6 (4) |
Fe1—C6—H6 | 126.2 | C46—C45—H45 | 119.7 |
C8—C7—C6 | 108.0 (3) | C44—C45—H45 | 119.7 |
C8—C7—Fe1 | 70.0 (2) | C47—C46—C45 | 121.0 (4) |
C6—C7—Fe1 | 69.47 (19) | C47—C46—H46 | 119.5 |
C8—C7—H7 | 126.0 | C45—C46—H46 | 119.5 |
C6—C7—H7 | 126.0 | C46—C47—C48 | 119.1 (4) |
Fe1—C7—H7 | 126.1 | C46—C47—H47 | 120.5 |
C7—C8—C9 | 109.0 (3) | C48—C47—H47 | 120.5 |
C7—C8—Fe1 | 69.92 (19) | C47—C48—C49 | 120.4 (4) |
C9—C8—Fe1 | 68.95 (19) | C47—C48—H48 | 119.8 |
C7—C8—H8 | 125.5 | C49—C48—H48 | 119.8 |
C9—C8—H8 | 125.5 | C44—C49—C48 | 120.2 (4) |
Fe1—C8—H8 | 127.2 | C44—C49—H49 | 119.9 |
C8—C9—C10 | 107.3 (3) | C48—C49—H49 | 119.9 |
C8—C9—C23 | 127.7 (3) | C55—C50—C51 | 118.1 (3) |
C10—C9—C23 | 125.0 (3) | C55—C50—P2 | 116.8 (2) |
C8—C9—Fe1 | 69.96 (19) | C51—C50—P2 | 125.1 (2) |
C10—C9—Fe1 | 69.93 (18) | C52—C51—C50 | 120.2 (3) |
C23—C9—Fe1 | 126.3 (2) | C52—C51—H51 | 119.9 |
C6—C10—C9 | 106.8 (3) | C50—C51—H51 | 119.9 |
C6—C10—P1 | 128.6 (2) | C53—C52—C51 | 121.0 (3) |
C9—C10—P1 | 124.3 (2) | C53—C52—H52 | 119.5 |
C6—C10—Fe1 | 69.13 (17) | C51—C52—H52 | 119.5 |
C9—C10—Fe1 | 68.72 (18) | C54—C53—C52 | 119.2 (3) |
P1—C10—Fe1 | 122.96 (16) | C54—C53—H53 | 120.4 |
C16—C11—C12 | 117.7 (3) | C52—C53—H53 | 120.4 |
C16—C11—P1 | 124.1 (3) | C53—C54—C55 | 119.8 (4) |
C12—C11—P1 | 118.3 (3) | C53—C54—H54 | 120.1 |
C13—C12—C11 | 120.3 (4) | C55—C54—H54 | 120.1 |
C13—C12—H12 | 119.9 | C50—C55—C54 | 121.7 (3) |
C11—C12—H12 | 119.9 | C50—C55—H55 | 119.2 |
C14—C13—C12 | 120.6 (4) | C54—C55—H55 | 119.2 |