Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806045156/sf2006sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806045156/sf2006Isup2.hkl |
CCDC reference: 640472
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.006 Å
- Disorder in solvent or counterion
- R factor = 0.048
- wR factor = 0.126
- Data-to-parameter ratio = 17.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 4 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C31 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C35 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C46' PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C46 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 44.00 Perc. PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3C ... ? PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 11 C14 -FE1 -C7 -C11 34.30 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 19 C14 -FE1 -C7 -C8 152.20 1.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 28 C15 -FE1 -C8 -C9 149.50 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 36 C15 -FE1 -C8 -C7 31.20 1.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 45 C16 -FE1 -C9 -C10 151.20 1.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 53 C16 -FE1 -C9 -C8 32.60 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 65 C12 -FE1 -C10 -C9 29.00 1.10 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 73 C12 -FE1 -C10 -C11 149.10 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 89 C13 -FE1 -C11 -C10 33.50 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 97 C13 -FE1 -C11 -C7 152.20 1.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 100 C10 -FE1 -C12 -C13 44.50 1.10 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 108 C10 -FE1 -C12 -C16 162.80 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 121 C11 -FE1 -C13 -C14 40.70 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 129 C11 -FE1 -C13 -C12 160.70 1.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 137 C7 -FE1 -C14 -C13 159.10 1.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 145 C7 -FE1 -C14 -C15 38.60 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 158 C8 -FE1 -C15 -C14 160.10 1.30 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 166 C8 -FE1 -C15 -C16 41.70 1.50 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 186 C9 -FE1 -C16 -C12 40.20 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 194 C9 -FE1 -C16 -C15 158.80 1.10 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 202 C9 -FE1 -C16 -C17 -78.30 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 278 N3 -CO1 -N2 -C2 38.70 0.80 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 284 N2 -CO1 -N3 -C4 -44.10 0.80 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 287 O2 -CO1 -N4 -C6 -3.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 300 O1 -CO1 -N5 -C3 -123.00 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 305 O1 -CO1 -N5 -C1 117.50 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 310 O1 -CO1 -N5 -C5 -1.30 1.10 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 319 N5 -CO1 -O1 -C17 18.00 0.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 325 N4 -CO1 -O2 -C19 -157.00 3.00 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 41 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 32 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[CoFe(C5H5)(C9H8O2)(C6H18N4)](C24H20B)Cl·C3H6O | F(000) = 1864 |
Mr = 887.01 | Dx = 1.288 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P2yn | Cell parameters from 3894 reflections |
a = 15.0945 (3) Å | θ = 2.3–20.0° |
b = 12.0255 (3) Å | µ = 0.78 mm−1 |
c = 25.4724 (5) Å | T = 294 K |
β = 98.463 (1)° | Prism, red |
V = 4573.37 (17) Å3 | 0.40 × 0.13 × 0.09 mm |
Z = 4 |
Bruker SMART APEX CCD diffractometer | 8977 independent reflections |
Radiation source: fine-focus sealed tube | 5573 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.042 |
φ and ω scans | θmax = 26.0°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −14→18 |
Tmin = 0.745, Tmax = 0.933 | k = −14→14 |
25343 measured reflections | l = −31→31 |
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)] = 0.048 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.126 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0496P)2 + 1.5874P] where P = (Fo2 + 2Fc2)/3 |
8977 reflections | (Δ/σ)max = 0.002 |
525 parameters | Δρmax = 0.40 e Å−3 |
10 restraints | Δρmin = −0.32 e Å−3 |
Experimental. IR: 3424, 3054, 1517,1370, 1137, 1031 cm-1. |
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 | Occ. (<1) | |
Co1 | 0.57674 (3) | 0.78996 (3) | 0.198810 (16) | 0.04375 (14) | |
Fe1 | 0.55714 (3) | 0.90666 (4) | 0.405316 (19) | 0.05557 (16) | |
Cl1 | 0.78104 (6) | 0.98745 (8) | 0.27761 (4) | 0.0706 (3) | |
B1 | 0.3784 (3) | 0.2542 (3) | 0.09661 (15) | 0.0477 (9) | |
C1 | 0.5356 (3) | 0.7106 (3) | 0.09635 (14) | 0.0726 (12) | |
H1A | 0.5529 | 0.6957 | 0.0618 | 0.087* | |
H1B | 0.4747 | 0.7386 | 0.0911 | 0.087* | |
C2 | 0.5415 (3) | 0.6051 (3) | 0.12911 (15) | 0.0766 (12) | |
H2A | 0.4901 | 0.5581 | 0.1174 | 0.092* | |
H2B | 0.5952 | 0.5643 | 0.1245 | 0.092* | |
C3 | 0.5761 (3) | 0.9101 (3) | 0.10612 (13) | 0.0749 (12) | |
H3A | 0.5117 | 0.9202 | 0.0990 | 0.090* | |
H3B | 0.6003 | 0.9228 | 0.0734 | 0.090* | |
C4 | 0.6168 (3) | 0.9916 (3) | 0.14821 (13) | 0.0723 (11) | |
H4A | 0.6809 | 0.9970 | 0.1482 | 0.087* | |
H4B | 0.5907 | 1.0648 | 0.1411 | 0.087* | |
C5 | 0.6931 (3) | 0.7633 (4) | 0.12290 (16) | 0.0817 (13) | |
H5A | 0.6956 | 0.6856 | 0.1131 | 0.098* | |
H5B | 0.7147 | 0.8070 | 0.0954 | 0.098* | |
C6 | 0.7528 (3) | 0.7819 (3) | 0.17411 (15) | 0.0694 (11) | |
H6A | 0.8048 | 0.7338 | 0.1762 | 0.083* | |
H6B | 0.7732 | 0.8584 | 0.1764 | 0.083* | |
C7 | 0.6087 (5) | 1.0360 (4) | 0.3685 (2) | 0.0960 (17) | |
H7 | 0.6212 | 1.0349 | 0.3339 | 0.115* | |
C8 | 0.6675 (3) | 1.0057 (4) | 0.4143 (3) | 0.0987 (16) | |
H8 | 0.7263 | 0.9814 | 0.4156 | 0.118* | |
C9 | 0.6217 (4) | 1.0188 (4) | 0.45737 (18) | 0.0866 (14) | |
H9 | 0.6442 | 1.0045 | 0.4927 | 0.104* | |
C10 | 0.5376 (4) | 1.0564 (3) | 0.43856 (18) | 0.0814 (13) | |
H10 | 0.4933 | 1.0719 | 0.4593 | 0.098* | |
C11 | 0.5286 (4) | 1.0676 (4) | 0.38456 (18) | 0.0853 (13) | |
H11 | 0.4777 | 1.0921 | 0.3625 | 0.102* | |
C12 | 0.5907 (3) | 0.7512 (3) | 0.38311 (13) | 0.0602 (9) | |
H12 | 0.6440 | 0.7315 | 0.3713 | 0.072* | |
C13 | 0.5736 (3) | 0.7499 (3) | 0.43631 (15) | 0.0755 (12) | |
H13 | 0.6142 | 0.7286 | 0.4657 | 0.091* | |
C14 | 0.4864 (3) | 0.7855 (4) | 0.43736 (16) | 0.0805 (13) | |
H14 | 0.4592 | 0.7919 | 0.4677 | 0.097* | |
C15 | 0.4460 (3) | 0.8102 (3) | 0.38559 (16) | 0.0711 (11) | |
H15 | 0.3879 | 0.8361 | 0.3756 | 0.085* | |
C16 | 0.5107 (2) | 0.7884 (3) | 0.35093 (13) | 0.0525 (8) | |
C17 | 0.5006 (2) | 0.8023 (2) | 0.29317 (13) | 0.0468 (8) | |
C18 | 0.4180 (2) | 0.8336 (3) | 0.26461 (14) | 0.0567 (9) | |
H18 | 0.3724 | 0.8512 | 0.2841 | 0.068* | |
C19 | 0.3984 (2) | 0.8408 (3) | 0.21044 (16) | 0.0537 (9) | |
C20 | 0.3053 (2) | 0.8706 (3) | 0.18463 (16) | 0.0741 (11) | |
H20A | 0.3042 | 0.9465 | 0.1730 | 0.111* | |
H20B | 0.2643 | 0.8613 | 0.2098 | 0.111* | |
H20C | 0.2879 | 0.8229 | 0.1547 | 0.111* | |
C21 | 0.4798 (2) | 0.2371 (2) | 0.08154 (12) | 0.0447 (8) | |
C22 | 0.5011 (2) | 0.1649 (3) | 0.04228 (12) | 0.0491 (8) | |
H22 | 0.4552 | 0.1239 | 0.0230 | 0.059* | |
C23 | 0.5873 (3) | 0.1517 (3) | 0.03082 (13) | 0.0579 (9) | |
H23 | 0.5982 | 0.1033 | 0.0040 | 0.069* | |
C24 | 0.6569 (3) | 0.2103 (3) | 0.05917 (15) | 0.0625 (10) | |
H24 | 0.7151 | 0.2007 | 0.0520 | 0.075* | |
C25 | 0.6398 (3) | 0.2830 (3) | 0.09813 (15) | 0.0633 (10) | |
H25 | 0.6862 | 0.3229 | 0.1176 | 0.076* | |
C26 | 0.5525 (2) | 0.2963 (3) | 0.10815 (13) | 0.0540 (9) | |
H26 | 0.5419 | 0.3474 | 0.1339 | 0.065* | |
C27 | 0.3540 (2) | 0.3876 (3) | 0.09014 (13) | 0.0501 (8) | |
C28 | 0.3702 (3) | 0.4448 (3) | 0.04499 (14) | 0.0655 (10) | |
H28 | 0.3976 | 0.4069 | 0.0199 | 0.079* | |
C29 | 0.3475 (3) | 0.5558 (3) | 0.03574 (17) | 0.0800 (13) | |
H29 | 0.3595 | 0.5905 | 0.0049 | 0.096* | |
C30 | 0.3079 (3) | 0.6134 (4) | 0.0715 (2) | 0.0973 (16) | |
H30 | 0.2919 | 0.6875 | 0.0654 | 0.117* | |
C31 | 0.2917 (3) | 0.5616 (4) | 0.1168 (2) | 0.1059 (17) | |
H31 | 0.2648 | 0.6009 | 0.1416 | 0.127* | |
C32 | 0.3149 (3) | 0.4501 (3) | 0.12635 (17) | 0.0784 (12) | |
H32 | 0.3040 | 0.4171 | 0.1578 | 0.094* | |
C33 | 0.3735 (2) | 0.2122 (3) | 0.15763 (13) | 0.0529 (9) | |
C34 | 0.4469 (3) | 0.1936 (4) | 0.19650 (15) | 0.0789 (12) | |
H34 | 0.5040 | 0.2046 | 0.1879 | 0.095* | |
C35 | 0.4385 (3) | 0.1595 (5) | 0.24714 (17) | 0.1083 (18) | |
H35 | 0.4897 | 0.1482 | 0.2717 | 0.130* | |
C36 | 0.3563 (4) | 0.1421 (4) | 0.26188 (17) | 0.0988 (16) | |
H36 | 0.3513 | 0.1196 | 0.2962 | 0.119* | |
C37 | 0.2822 (3) | 0.1582 (3) | 0.22581 (17) | 0.0743 (11) | |
H37 | 0.2257 | 0.1465 | 0.2352 | 0.089* | |
C38 | 0.2909 (3) | 0.1923 (3) | 0.17459 (15) | 0.0630 (10) | |
H38 | 0.2391 | 0.2024 | 0.1504 | 0.076* | |
C39 | 0.3047 (2) | 0.1806 (3) | 0.05680 (13) | 0.0492 (8) | |
C40 | 0.2403 (2) | 0.2248 (3) | 0.01752 (13) | 0.0581 (9) | |
H40 | 0.2382 | 0.3014 | 0.0125 | 0.070* | |
C41 | 0.1789 (3) | 0.1582 (4) | −0.01450 (15) | 0.0728 (11) | |
H41 | 0.1369 | 0.1912 | −0.0401 | 0.087* | |
C42 | 0.1797 (3) | 0.0458 (4) | −0.00877 (18) | 0.0805 (13) | |
H42 | 0.1388 | 0.0017 | −0.0303 | 0.097* | |
C43 | 0.2423 (3) | −0.0017 (3) | 0.02967 (19) | 0.0786 (12) | |
H43 | 0.2435 | −0.0783 | 0.0345 | 0.094* | |
C44 | 0.3032 (3) | 0.0648 (3) | 0.06099 (15) | 0.0633 (10) | |
H44 | 0.3453 | 0.0307 | 0.0862 | 0.076* | |
N2 | 0.54357 (19) | 0.6340 (2) | 0.18567 (11) | 0.0572 (7) | |
H2C | 0.5834 | 0.5901 | 0.2057 | 0.069* | |
H2D | 0.4893 | 0.6217 | 0.1951 | 0.069* | |
N3 | 0.59786 (19) | 0.9501 (2) | 0.20084 (10) | 0.0527 (7) | |
H3C | 0.5494 | 0.9851 | 0.2095 | 0.063* | |
H3D | 0.6447 | 0.9657 | 0.2259 | 0.063* | |
N4 | 0.70290 (17) | 0.7573 (2) | 0.21801 (10) | 0.0475 (6) | |
H4C | 0.7253 | 0.7981 | 0.2465 | 0.057* | |
H4D | 0.7097 | 0.6850 | 0.2268 | 0.057* | |
N5 | 0.5976 (2) | 0.7944 (2) | 0.12562 (10) | 0.0596 (8) | |
O1 | 0.56990 (14) | 0.78046 (18) | 0.27181 (8) | 0.0506 (6) | |
O2 | 0.45375 (16) | 0.82390 (18) | 0.17759 (9) | 0.0573 (6) | |
O3 | 0.5667 (11) | 0.3792 (17) | 0.3638 (7) | 0.256 (9)* | 0.424 (11) |
C47 | 0.4327 (15) | 0.443 (2) | 0.3896 (9) | 0.223 (11)* | 0.424 (11) |
H47A | 0.4221 | 0.3753 | 0.4073 | 0.335* | 0.424 (11) |
H47B | 0.3767 | 0.4741 | 0.3733 | 0.335* | 0.424 (11) |
H47C | 0.4622 | 0.4954 | 0.4150 | 0.335* | 0.424 (11) |
C45 | 0.4746 (15) | 0.458 (2) | 0.2901 (6) | 0.188 (9)* | 0.424 (11) |
H45A | 0.4985 | 0.5310 | 0.2872 | 0.282* | 0.424 (11) |
H45B | 0.4114 | 0.4582 | 0.2776 | 0.282* | 0.424 (11) |
H45C | 0.5037 | 0.4069 | 0.2691 | 0.282* | 0.424 (11) |
C46 | 0.4908 (12) | 0.4208 (18) | 0.3479 (6) | 0.180 (9)* | 0.424 (11) |
C46' | 0.4619 (6) | 0.4962 (8) | 0.3165 (3) | 0.096 (3)* | 0.576 (11) |
O3' | 0.4333 (5) | 0.5495 (7) | 0.2775 (3) | 0.134 (3)* | 0.576 (11) |
C47' | 0.4238 (7) | 0.4986 (9) | 0.3675 (4) | 0.112 (4)* | 0.576 (11) |
H47D | 0.4506 | 0.5584 | 0.3892 | 0.167* | 0.576 (11) |
H47E | 0.4362 | 0.4294 | 0.3858 | 0.167* | 0.576 (11) |
H47F | 0.3602 | 0.5097 | 0.3601 | 0.167* | 0.576 (11) |
C45' | 0.5533 (8) | 0.4482 (16) | 0.3302 (8) | 0.233 (8)* | 0.576 (11) |
H45D | 0.5487 | 0.3707 | 0.3384 | 0.350* | 0.576 (11) |
H45E | 0.5846 | 0.4864 | 0.3605 | 0.350* | 0.576 (11) |
H45F | 0.5854 | 0.4566 | 0.3007 | 0.350* | 0.576 (11) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0508 (3) | 0.0369 (2) | 0.0410 (2) | 0.0028 (2) | −0.00202 (19) | −0.00012 (18) |
Fe1 | 0.0565 (3) | 0.0638 (3) | 0.0477 (3) | −0.0093 (3) | 0.0121 (2) | −0.0042 (2) |
Cl1 | 0.0661 (6) | 0.0543 (5) | 0.0873 (7) | −0.0134 (5) | −0.0018 (5) | −0.0106 (5) |
B1 | 0.052 (2) | 0.040 (2) | 0.051 (2) | 0.0082 (18) | 0.0060 (18) | 0.0007 (17) |
C1 | 0.108 (3) | 0.049 (2) | 0.051 (2) | 0.002 (2) | −0.018 (2) | −0.0126 (17) |
C2 | 0.104 (3) | 0.045 (2) | 0.069 (3) | 0.007 (2) | −0.027 (2) | −0.0117 (18) |
C3 | 0.128 (4) | 0.050 (2) | 0.043 (2) | 0.001 (2) | 0.002 (2) | 0.0060 (17) |
C4 | 0.118 (3) | 0.042 (2) | 0.054 (2) | −0.006 (2) | 0.004 (2) | 0.0064 (17) |
C5 | 0.100 (4) | 0.085 (3) | 0.065 (3) | 0.004 (3) | 0.029 (3) | −0.013 (2) |
C6 | 0.066 (3) | 0.076 (3) | 0.072 (3) | 0.000 (2) | 0.025 (2) | −0.002 (2) |
C7 | 0.148 (5) | 0.072 (3) | 0.080 (3) | −0.042 (3) | 0.056 (4) | −0.015 (3) |
C8 | 0.059 (3) | 0.071 (3) | 0.168 (6) | −0.018 (2) | 0.026 (4) | −0.020 (3) |
C9 | 0.108 (4) | 0.077 (3) | 0.067 (3) | −0.017 (3) | −0.013 (3) | −0.008 (2) |
C10 | 0.106 (4) | 0.067 (3) | 0.077 (3) | 0.003 (3) | 0.032 (3) | −0.007 (2) |
C11 | 0.104 (4) | 0.076 (3) | 0.071 (3) | −0.002 (3) | −0.002 (3) | 0.012 (2) |
C12 | 0.072 (3) | 0.061 (2) | 0.049 (2) | −0.0031 (19) | 0.0145 (19) | 0.0018 (17) |
C13 | 0.098 (4) | 0.075 (3) | 0.053 (2) | −0.014 (3) | 0.010 (2) | 0.010 (2) |
C14 | 0.097 (4) | 0.090 (3) | 0.061 (3) | −0.028 (3) | 0.033 (3) | −0.008 (2) |
C15 | 0.058 (3) | 0.083 (3) | 0.076 (3) | −0.022 (2) | 0.023 (2) | −0.014 (2) |
C16 | 0.051 (2) | 0.055 (2) | 0.052 (2) | −0.0084 (17) | 0.0117 (17) | −0.0028 (16) |
C17 | 0.046 (2) | 0.0394 (18) | 0.054 (2) | −0.0071 (15) | 0.0063 (17) | −0.0011 (15) |
C18 | 0.043 (2) | 0.062 (2) | 0.065 (2) | 0.0035 (17) | 0.0067 (18) | −0.0003 (18) |
C19 | 0.044 (2) | 0.0351 (18) | 0.077 (3) | 0.0002 (15) | −0.0062 (19) | 0.0009 (17) |
C20 | 0.051 (2) | 0.067 (3) | 0.095 (3) | 0.0097 (19) | −0.017 (2) | 0.008 (2) |
C21 | 0.054 (2) | 0.0336 (17) | 0.0455 (18) | 0.0032 (15) | 0.0052 (16) | 0.0080 (14) |
C22 | 0.054 (2) | 0.052 (2) | 0.0413 (18) | 0.0027 (17) | 0.0056 (16) | 0.0058 (15) |
C23 | 0.064 (3) | 0.065 (2) | 0.047 (2) | 0.009 (2) | 0.0155 (18) | 0.0074 (17) |
C24 | 0.052 (2) | 0.070 (2) | 0.068 (2) | 0.001 (2) | 0.016 (2) | 0.020 (2) |
C25 | 0.058 (3) | 0.053 (2) | 0.078 (3) | −0.0095 (19) | 0.007 (2) | 0.010 (2) |
C26 | 0.067 (3) | 0.0387 (18) | 0.055 (2) | 0.0013 (17) | 0.0072 (18) | −0.0006 (15) |
C27 | 0.051 (2) | 0.0420 (19) | 0.054 (2) | 0.0059 (16) | −0.0029 (16) | −0.0009 (15) |
C28 | 0.092 (3) | 0.044 (2) | 0.053 (2) | 0.0044 (19) | −0.011 (2) | 0.0004 (17) |
C29 | 0.106 (4) | 0.051 (2) | 0.073 (3) | 0.000 (2) | −0.022 (3) | 0.011 (2) |
C30 | 0.091 (4) | 0.044 (2) | 0.154 (5) | 0.018 (2) | 0.006 (3) | 0.011 (3) |
C31 | 0.110 (4) | 0.056 (3) | 0.164 (5) | 0.020 (3) | 0.062 (4) | −0.009 (3) |
C32 | 0.089 (3) | 0.052 (2) | 0.100 (3) | 0.014 (2) | 0.035 (3) | 0.000 (2) |
C33 | 0.061 (2) | 0.0440 (19) | 0.055 (2) | 0.0158 (17) | 0.0117 (18) | 0.0026 (16) |
C34 | 0.066 (3) | 0.118 (4) | 0.055 (2) | 0.025 (2) | 0.018 (2) | 0.021 (2) |
C35 | 0.083 (4) | 0.184 (6) | 0.059 (3) | 0.037 (3) | 0.016 (3) | 0.037 (3) |
C36 | 0.100 (4) | 0.139 (4) | 0.063 (3) | 0.037 (3) | 0.029 (3) | 0.034 (3) |
C37 | 0.079 (3) | 0.074 (3) | 0.076 (3) | 0.013 (2) | 0.034 (2) | 0.010 (2) |
C38 | 0.064 (3) | 0.059 (2) | 0.067 (2) | 0.0140 (19) | 0.012 (2) | 0.0078 (18) |
C39 | 0.055 (2) | 0.0438 (19) | 0.051 (2) | 0.0056 (16) | 0.0147 (17) | 0.0001 (15) |
C40 | 0.058 (2) | 0.058 (2) | 0.058 (2) | 0.0040 (18) | 0.0067 (18) | −0.0042 (18) |
C41 | 0.062 (3) | 0.089 (3) | 0.065 (3) | 0.002 (2) | 0.002 (2) | −0.014 (2) |
C42 | 0.068 (3) | 0.085 (3) | 0.090 (3) | −0.017 (3) | 0.017 (3) | −0.034 (3) |
C43 | 0.074 (3) | 0.051 (2) | 0.115 (4) | −0.010 (2) | 0.029 (3) | −0.016 (2) |
C44 | 0.061 (2) | 0.051 (2) | 0.079 (3) | 0.0031 (19) | 0.015 (2) | −0.0019 (19) |
N2 | 0.0518 (18) | 0.0399 (15) | 0.075 (2) | 0.0009 (13) | −0.0057 (15) | 0.0038 (14) |
N3 | 0.0668 (19) | 0.0404 (15) | 0.0474 (16) | 0.0055 (13) | −0.0035 (14) | −0.0028 (12) |
N4 | 0.0522 (17) | 0.0381 (14) | 0.0521 (16) | −0.0018 (12) | 0.0078 (13) | −0.0011 (12) |
N5 | 0.088 (2) | 0.0452 (17) | 0.0419 (16) | 0.0053 (16) | −0.0008 (15) | −0.0043 (13) |
O1 | 0.0434 (13) | 0.0633 (15) | 0.0441 (12) | 0.0055 (11) | 0.0026 (10) | 0.0041 (10) |
O2 | 0.0559 (16) | 0.0544 (14) | 0.0554 (14) | 0.0101 (12) | −0.0123 (12) | 0.0001 (11) |
Co1—O1 | 1.881 (2) | C20—H20C | 0.9600 |
Co1—O2 | 1.900 (2) | C21—C22 | 1.397 (4) |
Co1—N4 | 1.935 (3) | C21—C26 | 1.397 (4) |
Co1—N5 | 1.937 (3) | C22—C23 | 1.383 (4) |
Co1—N3 | 1.951 (2) | C22—H22 | 0.9300 |
Co1—N2 | 1.957 (3) | C23—C24 | 1.378 (5) |
Fe1—C7 | 2.029 (4) | C23—H23 | 0.9300 |
Fe1—C10 | 2.029 (4) | C24—C25 | 1.376 (5) |
Fe1—C8 | 2.034 (4) | C24—H24 | 0.9300 |
Fe1—C11 | 2.036 (4) | C25—C26 | 1.387 (5) |
Fe1—C9 | 2.036 (4) | C25—H25 | 0.9300 |
Fe1—C16 | 2.037 (3) | C26—H26 | 0.9300 |
Fe1—C12 | 2.039 (4) | C27—C32 | 1.387 (5) |
Fe1—C15 | 2.040 (4) | C27—C28 | 1.392 (5) |
Fe1—C13 | 2.045 (4) | C28—C29 | 1.391 (5) |
Fe1—C14 | 2.046 (4) | C28—H28 | 0.9300 |
B1—C21 | 1.646 (5) | C29—C30 | 1.352 (6) |
B1—C33 | 1.646 (5) | C29—H29 | 0.9300 |
B1—C39 | 1.648 (5) | C30—C31 | 1.364 (6) |
B1—C27 | 1.649 (5) | C30—H30 | 0.9300 |
C1—N5 | 1.498 (4) | C31—C32 | 1.398 (6) |
C1—C2 | 1.514 (5) | C31—H31 | 0.9300 |
C1—H1A | 0.9700 | C32—H32 | 0.9300 |
C1—H1B | 0.9700 | C33—C34 | 1.391 (5) |
C2—N2 | 1.478 (4) | C33—C38 | 1.398 (5) |
C2—H2A | 0.9700 | C34—C35 | 1.376 (5) |
C2—H2B | 0.9700 | C34—H34 | 0.9300 |
C3—N5 | 1.496 (4) | C35—C36 | 1.365 (6) |
C3—C4 | 1.514 (5) | C35—H35 | 0.9300 |
C3—H3A | 0.9700 | C36—C37 | 1.353 (6) |
C3—H3B | 0.9700 | C36—H36 | 0.9300 |
C4—N3 | 1.497 (4) | C37—C38 | 1.392 (5) |
C4—H4A | 0.9700 | C37—H37 | 0.9300 |
C4—H4B | 0.9700 | C38—H38 | 0.9300 |
C5—C6 | 1.489 (5) | C39—C40 | 1.394 (5) |
C5—N5 | 1.500 (5) | C39—C44 | 1.397 (4) |
C5—H5A | 0.9700 | C40—C41 | 1.393 (5) |
C5—H5B | 0.9700 | C40—H40 | 0.9300 |
C6—N4 | 1.467 (4) | C41—C42 | 1.360 (6) |
C6—H6A | 0.9700 | C41—H41 | 0.9300 |
C6—H6B | 0.9700 | C42—C43 | 1.380 (6) |
C7—C11 | 1.386 (6) | C42—H42 | 0.9300 |
C7—C8 | 1.406 (7) | C43—C44 | 1.379 (5) |
C7—H7 | 0.9300 | C43—H43 | 0.9300 |
C8—C9 | 1.389 (6) | C44—H44 | 0.9300 |
C8—H8 | 0.9300 | N2—H2C | 0.9000 |
C9—C10 | 1.366 (6) | N2—H2D | 0.9000 |
C9—H9 | 0.9300 | N3—H3C | 0.9000 |
C10—C11 | 1.369 (6) | N3—H3D | 0.9000 |
C10—H10 | 0.9300 | N4—H4C | 0.9000 |
C11—H11 | 0.9300 | N4—H4D | 0.9000 |
C12—C13 | 1.416 (5) | O3—C46 | 1.260 (9) |
C12—C16 | 1.428 (5) | C47—C46 | 1.499 (9) |
C12—H12 | 0.9300 | C47—H47A | 0.9600 |
C13—C14 | 1.388 (6) | C47—H47B | 0.9600 |
C13—H13 | 0.9300 | C47—H47C | 0.9600 |
C14—C15 | 1.401 (5) | C45—C46 | 1.522 (9) |
C14—H14 | 0.9300 | C45—H45A | 0.9600 |
C15—C16 | 1.433 (5) | C45—H45B | 0.9600 |
C15—H15 | 0.9300 | C45—H45C | 0.9600 |
C16—C17 | 1.466 (4) | C46'—O3' | 1.207 (7) |
C17—O1 | 1.275 (3) | C46'—C45' | 1.489 (9) |
C17—C18 | 1.400 (4) | C46'—C47' | 1.495 (8) |
C18—C19 | 1.371 (5) | C47'—H47D | 0.9600 |
C18—H18 | 0.9300 | C47'—H47E | 0.9600 |
C19—O2 | 1.282 (4) | C47'—H47F | 0.9600 |
C19—C20 | 1.505 (4) | C45'—H45D | 0.9600 |
C20—H20A | 0.9600 | C45'—H45E | 0.9600 |
C20—H20B | 0.9600 | C45'—H45F | 0.9600 |
O1—Co1—O2 | 95.79 (10) | C13—C14—C15 | 109.3 (4) |
O1—Co1—N4 | 86.16 (10) | C13—C14—Fe1 | 70.1 (2) |
O2—Co1—N4 | 177.96 (11) | C15—C14—Fe1 | 69.7 (2) |
O1—Co1—N5 | 173.59 (12) | C13—C14—H14 | 125.4 |
O2—Co1—N5 | 90.60 (12) | C15—C14—H14 | 125.4 |
N4—Co1—N5 | 87.46 (12) | Fe1—C14—H14 | 126.3 |
O1—Co1—N3 | 93.80 (10) | C14—C15—C16 | 107.4 (4) |
O2—Co1—N3 | 86.82 (11) | C14—C15—Fe1 | 70.2 (2) |
N4—Co1—N3 | 92.45 (11) | C16—C15—Fe1 | 69.30 (19) |
N5—Co1—N3 | 87.08 (11) | C14—C15—H15 | 126.3 |
O1—Co1—N2 | 93.50 (11) | C16—C15—H15 | 126.3 |
O2—Co1—N2 | 86.71 (11) | Fe1—C15—H15 | 125.8 |
N4—Co1—N2 | 93.79 (11) | C12—C16—C15 | 107.4 (3) |
N5—Co1—N2 | 86.32 (12) | C12—C16—C17 | 124.5 (3) |
N3—Co1—N2 | 170.70 (11) | C15—C16—C17 | 128.1 (3) |
C7—Fe1—C10 | 66.56 (18) | C12—C16—Fe1 | 69.6 (2) |
C7—Fe1—C8 | 40.50 (19) | C15—C16—Fe1 | 69.5 (2) |
C10—Fe1—C8 | 66.45 (19) | C17—C16—Fe1 | 125.3 (2) |
C7—Fe1—C11 | 39.87 (19) | O1—C17—C18 | 123.9 (3) |
C10—Fe1—C11 | 39.35 (16) | O1—C17—C16 | 115.7 (3) |
C8—Fe1—C11 | 67.1 (2) | C18—C17—C16 | 120.3 (3) |
C7—Fe1—C9 | 67.29 (18) | C19—C18—C17 | 125.7 (3) |
C10—Fe1—C9 | 39.26 (17) | C19—C18—H18 | 117.1 |
C8—Fe1—C9 | 39.92 (19) | C17—C18—H18 | 117.1 |
C11—Fe1—C9 | 66.56 (18) | O2—C19—C18 | 125.6 (3) |
C7—Fe1—C16 | 109.76 (16) | O2—C19—C20 | 114.1 (3) |
C10—Fe1—C16 | 147.86 (18) | C18—C19—C20 | 120.3 (4) |
C8—Fe1—C16 | 132.9 (2) | C22—C21—C26 | 114.7 (3) |
C11—Fe1—C16 | 116.67 (16) | C22—C21—B1 | 124.4 (3) |
C9—Fe1—C16 | 171.6 (2) | C26—C21—B1 | 121.0 (3) |
C7—Fe1—C12 | 116.54 (18) | C23—C22—C21 | 123.0 (3) |
C10—Fe1—C12 | 170.61 (18) | C23—C22—H22 | 118.5 |
C8—Fe1—C12 | 109.61 (18) | C21—C22—H22 | 118.5 |
C11—Fe1—C12 | 148.39 (17) | C24—C23—C22 | 119.9 (3) |
C9—Fe1—C12 | 132.35 (19) | C24—C23—H23 | 120.0 |
C16—Fe1—C12 | 41.01 (13) | C22—C23—H23 | 120.0 |
C7—Fe1—C15 | 132.8 (2) | C25—C24—C23 | 119.6 (4) |
C10—Fe1—C15 | 116.25 (19) | C25—C24—H24 | 120.2 |
C8—Fe1—C15 | 172.3 (2) | C23—C24—H24 | 120.2 |
C11—Fe1—C15 | 109.95 (19) | C24—C25—C26 | 119.4 (4) |
C9—Fe1—C15 | 146.5 (2) | C24—C25—H25 | 120.3 |
C16—Fe1—C15 | 41.17 (13) | C26—C25—H25 | 120.3 |
C12—Fe1—C15 | 68.84 (16) | C25—C26—C21 | 123.4 (3) |
C7—Fe1—C13 | 148.4 (2) | C25—C26—H26 | 118.3 |
C10—Fe1—C13 | 132.35 (17) | C21—C26—H26 | 118.3 |
C8—Fe1—C13 | 116.4 (2) | C32—C27—C28 | 115.2 (3) |
C11—Fe1—C13 | 170.35 (19) | C32—C27—B1 | 124.9 (3) |
C9—Fe1—C13 | 109.87 (18) | C28—C27—B1 | 119.9 (3) |
C16—Fe1—C13 | 68.21 (15) | C29—C28—C27 | 123.0 (4) |
C12—Fe1—C13 | 40.58 (14) | C29—C28—H28 | 118.5 |
C15—Fe1—C13 | 67.67 (18) | C27—C28—H28 | 118.5 |
C7—Fe1—C14 | 171.2 (3) | C30—C29—C28 | 120.0 (4) |
C10—Fe1—C14 | 110.43 (17) | C30—C29—H29 | 120.0 |
C8—Fe1—C14 | 147.0 (2) | C28—C29—H29 | 120.0 |
C11—Fe1—C14 | 132.7 (2) | C29—C30—C31 | 119.2 (4) |
C9—Fe1—C14 | 116.08 (18) | C29—C30—H30 | 120.4 |
C16—Fe1—C14 | 68.05 (14) | C31—C30—H30 | 120.4 |
C12—Fe1—C14 | 67.84 (16) | C30—C31—C32 | 120.9 (4) |
C15—Fe1—C14 | 40.11 (16) | C30—C31—H31 | 119.5 |
C13—Fe1—C14 | 39.67 (16) | C32—C31—H31 | 119.5 |
C21—B1—C33 | 110.8 (3) | C27—C32—C31 | 121.6 (4) |
C21—B1—C39 | 110.9 (3) | C27—C32—H32 | 119.2 |
C33—B1—C39 | 107.2 (3) | C31—C32—H32 | 119.2 |
C21—B1—C27 | 107.5 (3) | C34—C33—C38 | 113.9 (3) |
C33—B1—C27 | 110.7 (3) | C34—C33—B1 | 125.5 (3) |
C39—B1—C27 | 109.9 (3) | C38—C33—B1 | 120.7 (3) |
N5—C1—C2 | 108.0 (3) | C35—C34—C33 | 122.8 (4) |
N5—C1—H1A | 110.1 | C35—C34—H34 | 118.6 |
C2—C1—H1A | 110.1 | C33—C34—H34 | 118.6 |
N5—C1—H1B | 110.1 | C36—C35—C34 | 121.0 (4) |
C2—C1—H1B | 110.1 | C36—C35—H35 | 119.5 |
H1A—C1—H1B | 108.4 | C34—C35—H35 | 119.5 |
N2—C2—C1 | 109.3 (3) | C37—C36—C35 | 119.1 (4) |
N2—C2—H2A | 109.8 | C37—C36—H36 | 120.5 |
C1—C2—H2A | 109.8 | C35—C36—H36 | 120.5 |
N2—C2—H2B | 109.8 | C36—C37—C38 | 119.7 (4) |
C1—C2—H2B | 109.8 | C36—C37—H37 | 120.1 |
H2A—C2—H2B | 108.3 | C38—C37—H37 | 120.1 |
N5—C3—C4 | 108.7 (3) | C37—C38—C33 | 123.5 (4) |
N5—C3—H3A | 109.9 | C37—C38—H38 | 118.3 |
C4—C3—H3A | 109.9 | C33—C38—H38 | 118.3 |
N5—C3—H3B | 109.9 | C40—C39—C44 | 114.6 (3) |
C4—C3—H3B | 109.9 | C40—C39—B1 | 125.0 (3) |
H3A—C3—H3B | 108.3 | C44—C39—B1 | 120.4 (3) |
N3—C4—C3 | 107.9 (3) | C41—C40—C39 | 122.3 (4) |
N3—C4—H4A | 110.1 | C41—C40—H40 | 118.8 |
C3—C4—H4A | 110.1 | C39—C40—H40 | 118.8 |
N3—C4—H4B | 110.1 | C42—C41—C40 | 120.9 (4) |
C3—C4—H4B | 110.1 | C42—C41—H41 | 119.5 |
H4A—C4—H4B | 108.4 | C40—C41—H41 | 119.5 |
C6—C5—N5 | 112.6 (3) | C41—C42—C43 | 118.8 (4) |
C6—C5—H5A | 109.1 | C41—C42—H42 | 120.6 |
N5—C5—H5A | 109.1 | C43—C42—H42 | 120.6 |
C6—C5—H5B | 109.1 | C44—C43—C42 | 119.9 (4) |
N5—C5—H5B | 109.1 | C44—C43—H43 | 120.0 |
H5A—C5—H5B | 107.8 | C42—C43—H43 | 120.0 |
N4—C6—C5 | 109.0 (3) | C43—C44—C39 | 123.4 (4) |
N4—C6—H6A | 109.9 | C43—C44—H44 | 118.3 |
C5—C6—H6A | 109.9 | C39—C44—H44 | 118.3 |
N4—C6—H6B | 109.9 | C2—N2—Co1 | 111.1 (2) |
C5—C6—H6B | 109.9 | C2—N2—H2C | 109.4 |
H6A—C6—H6B | 108.3 | Co1—N2—H2C | 109.4 |
C11—C7—C8 | 107.4 (4) | C2—N2—H2D | 109.4 |
C11—C7—Fe1 | 70.3 (3) | Co1—N2—H2D | 109.4 |
C8—C7—Fe1 | 69.9 (3) | H2C—N2—H2D | 108.0 |
C11—C7—H7 | 126.3 | C4—N3—Co1 | 110.93 (19) |
C8—C7—H7 | 126.3 | C4—N3—H3C | 109.5 |
Fe1—C7—H7 | 125.0 | Co1—N3—H3C | 109.5 |
C9—C8—C7 | 107.3 (4) | C4—N3—H3D | 109.5 |
C9—C8—Fe1 | 70.1 (3) | Co1—N3—H3D | 109.5 |
C7—C8—Fe1 | 69.6 (3) | H3C—N3—H3D | 108.0 |
C9—C8—H8 | 126.3 | C6—N4—Co1 | 111.3 (2) |
C7—C8—H8 | 126.3 | C6—N4—H4C | 109.4 |
Fe1—C8—H8 | 125.6 | Co1—N4—H4C | 109.4 |
C10—C9—C8 | 107.8 (4) | C6—N4—H4D | 109.4 |
C10—C9—Fe1 | 70.1 (3) | Co1—N4—H4D | 109.4 |
C8—C9—Fe1 | 69.9 (3) | H4C—N4—H4D | 108.0 |
C10—C9—H9 | 126.1 | C3—N5—C1 | 111.8 (3) |
C8—C9—H9 | 126.1 | C3—N5—C5 | 112.3 (3) |
Fe1—C9—H9 | 125.4 | C1—N5—C5 | 110.0 (3) |
C9—C10—C11 | 109.6 (4) | C3—N5—Co1 | 106.7 (2) |
C9—C10—Fe1 | 70.6 (3) | C1—N5—Co1 | 106.4 (2) |
C11—C10—Fe1 | 70.6 (3) | C5—N5—Co1 | 109.3 (2) |
C9—C10—H10 | 125.2 | C17—O1—Co1 | 125.2 (2) |
C11—C10—H10 | 125.2 | C19—O2—Co1 | 123.5 (2) |
Fe1—C10—H10 | 125.2 | O3—C46—C47 | 116.3 (13) |
C10—C11—C7 | 107.9 (4) | O3—C46—C45 | 115.8 (14) |
C10—C11—Fe1 | 70.1 (2) | C47—C46—C45 | 127.3 (17) |
C7—C11—Fe1 | 69.8 (3) | O3'—C46'—C45' | 127.3 (10) |
C10—C11—H11 | 126.1 | O3'—C46'—C47' | 124.5 (8) |
C7—C11—H11 | 126.1 | C45'—C46'—C47' | 105.4 (10) |
Fe1—C11—H11 | 125.7 | C46'—C47'—H47D | 109.5 |
C13—C12—C16 | 107.2 (4) | C46'—C47'—H47E | 109.5 |
C13—C12—Fe1 | 70.0 (2) | H47D—C47'—H47E | 109.5 |
C16—C12—Fe1 | 69.4 (2) | C46'—C47'—H47F | 109.5 |
C13—C12—H12 | 126.4 | H47D—C47'—H47F | 109.5 |
C16—C12—H12 | 126.4 | H47E—C47'—H47F | 109.5 |
Fe1—C12—H12 | 125.8 | C46'—C45'—H45D | 109.5 |
C14—C13—C12 | 108.7 (4) | C46'—C45'—H45E | 109.5 |
C14—C13—Fe1 | 70.2 (3) | H45D—C45'—H45E | 109.5 |
C12—C13—Fe1 | 69.5 (2) | C46'—C45'—H45F | 109.5 |
C14—C13—H13 | 125.6 | H45D—C45'—H45F | 109.5 |
C12—C13—H13 | 125.6 | H45E—C45'—H45F | 109.5 |
Fe1—C13—H13 | 126.3 | ||
N5—C1—C2—N2 | 41.9 (4) | C10—Fe1—C15—C16 | 150.5 (2) |
N5—C3—C4—N3 | −44.3 (4) | C8—Fe1—C15—C16 | 41.7 (15) |
N5—C5—C6—N4 | 35.1 (4) | C11—Fe1—C15—C16 | 108.1 (3) |
C10—Fe1—C7—C11 | −37.3 (3) | C9—Fe1—C15—C16 | −174.5 (3) |
C8—Fe1—C7—C11 | −117.9 (4) | C12—Fe1—C15—C16 | −38.1 (2) |
C9—Fe1—C7—C11 | −80.1 (3) | C13—Fe1—C15—C16 | −82.0 (2) |
C16—Fe1—C7—C11 | 108.3 (3) | C14—Fe1—C15—C16 | −118.4 (4) |
C12—Fe1—C7—C11 | 152.5 (3) | C13—C12—C16—C15 | 0.6 (4) |
C15—Fe1—C7—C11 | 67.5 (3) | Fe1—C12—C16—C15 | −59.5 (2) |
C13—Fe1—C7—C11 | −171.4 (3) | C13—C12—C16—C17 | 179.5 (3) |
C14—Fe1—C7—C11 | 34.3 (12) | Fe1—C12—C16—C17 | 119.4 (3) |
C10—Fe1—C7—C8 | 80.6 (3) | C13—C12—C16—Fe1 | 60.0 (3) |
C11—Fe1—C7—C8 | 117.9 (4) | C14—C15—C16—C12 | −0.6 (4) |
C9—Fe1—C7—C8 | 37.8 (3) | Fe1—C15—C16—C12 | 59.5 (2) |
C16—Fe1—C7—C8 | −133.8 (3) | C14—C15—C16—C17 | −179.4 (3) |
C12—Fe1—C7—C8 | −89.6 (3) | Fe1—C15—C16—C17 | −119.4 (3) |
C15—Fe1—C7—C8 | −174.6 (3) | C14—C15—C16—Fe1 | −60.1 (3) |
C13—Fe1—C7—C8 | −53.5 (4) | C7—Fe1—C16—C12 | 108.1 (3) |
C14—Fe1—C7—C8 | 152.2 (10) | C10—Fe1—C16—C12 | −174.8 (3) |
C11—C7—C8—C9 | 0.4 (5) | C8—Fe1—C16—C12 | 68.3 (3) |
Fe1—C7—C8—C9 | −60.2 (3) | C11—Fe1—C16—C12 | 151.0 (2) |
C11—C7—C8—Fe1 | 60.7 (3) | C9—Fe1—C16—C12 | 40.2 (12) |
C7—Fe1—C8—C9 | 118.2 (4) | C15—Fe1—C16—C12 | −118.7 (3) |
C10—Fe1—C8—C9 | 37.3 (3) | C13—Fe1—C16—C12 | −38.1 (2) |
C11—Fe1—C8—C9 | 80.3 (3) | C14—Fe1—C16—C12 | −81.0 (2) |
C16—Fe1—C8—C9 | −173.9 (3) | C7—Fe1—C16—C15 | −133.3 (3) |
C12—Fe1—C8—C9 | −133.5 (3) | C10—Fe1—C16—C15 | −56.1 (4) |
C15—Fe1—C8—C9 | 149.5 (13) | C8—Fe1—C16—C15 | −173.0 (3) |
C13—Fe1—C8—C9 | −89.8 (3) | C11—Fe1—C16—C15 | −90.3 (3) |
C14—Fe1—C8—C9 | −54.3 (5) | C9—Fe1—C16—C15 | 158.8 (11) |
C10—Fe1—C8—C7 | −80.9 (3) | C12—Fe1—C16—C15 | 118.7 (3) |
C11—Fe1—C8—C7 | −37.9 (3) | C13—Fe1—C16—C15 | 80.5 (3) |
C9—Fe1—C8—C7 | −118.2 (4) | C14—Fe1—C16—C15 | 37.6 (2) |
C16—Fe1—C8—C7 | 67.9 (4) | C7—Fe1—C16—C17 | −10.3 (4) |
C12—Fe1—C8—C7 | 108.3 (3) | C10—Fe1—C16—C17 | 66.8 (4) |
C15—Fe1—C8—C7 | 31.2 (15) | C8—Fe1—C16—C17 | −50.1 (4) |
C13—Fe1—C8—C7 | 151.9 (3) | C11—Fe1—C16—C17 | 32.6 (4) |
C14—Fe1—C8—C7 | −172.5 (3) | C9—Fe1—C16—C17 | −78.3 (12) |
C7—C8—C9—C10 | −0.3 (5) | C12—Fe1—C16—C17 | −118.4 (4) |
Fe1—C8—C9—C10 | −60.1 (3) | C15—Fe1—C16—C17 | 122.9 (4) |
C7—C8—C9—Fe1 | 59.9 (3) | C13—Fe1—C16—C17 | −156.5 (4) |
C7—Fe1—C9—C10 | 80.2 (3) | C14—Fe1—C16—C17 | 160.6 (4) |
C8—Fe1—C9—C10 | 118.6 (4) | C12—C16—C17—O1 | −1.1 (5) |
C11—Fe1—C9—C10 | 36.7 (3) | C15—C16—C17—O1 | 177.6 (3) |
C16—Fe1—C9—C10 | 151.2 (10) | Fe1—C16—C17—O1 | 87.0 (3) |
C12—Fe1—C9—C10 | −173.9 (2) | C12—C16—C17—C18 | 176.7 (3) |
C15—Fe1—C9—C10 | −54.3 (4) | C15—C16—C17—C18 | −4.7 (5) |
C13—Fe1—C9—C10 | −133.6 (3) | Fe1—C16—C17—C18 | −95.3 (4) |
C14—Fe1—C9—C10 | −90.9 (3) | O1—C17—C18—C19 | 3.0 (5) |
C7—Fe1—C9—C8 | −38.3 (3) | C16—C17—C18—C19 | −174.6 (3) |
C10—Fe1—C9—C8 | −118.6 (4) | C17—C18—C19—O2 | −2.8 (6) |
C11—Fe1—C9—C8 | −81.8 (3) | C17—C18—C19—C20 | 177.1 (3) |
C16—Fe1—C9—C8 | 32.6 (12) | C33—B1—C21—C22 | 115.5 (3) |
C12—Fe1—C9—C8 | 67.6 (4) | C39—B1—C21—C22 | −3.4 (4) |
C15—Fe1—C9—C8 | −172.9 (4) | C27—B1—C21—C22 | −123.5 (3) |
C13—Fe1—C9—C8 | 107.8 (3) | C33—B1—C21—C26 | −64.7 (4) |
C14—Fe1—C9—C8 | 150.5 (3) | C39—B1—C21—C26 | 176.4 (3) |
C8—C9—C10—C11 | 0.0 (5) | C27—B1—C21—C26 | 56.3 (4) |
Fe1—C9—C10—C11 | −60.1 (3) | C26—C21—C22—C23 | 0.7 (4) |
C8—C9—C10—Fe1 | 60.0 (3) | B1—C21—C22—C23 | −179.5 (3) |
C7—Fe1—C10—C9 | −82.3 (3) | C21—C22—C23—C24 | 0.8 (5) |
C8—Fe1—C10—C9 | −37.9 (3) | C22—C23—C24—C25 | −1.1 (5) |
C11—Fe1—C10—C9 | −120.1 (4) | C23—C24—C25—C26 | −0.1 (5) |
C16—Fe1—C10—C9 | −172.4 (3) | C24—C25—C26—C21 | 1.8 (5) |
C12—Fe1—C10—C9 | 29.0 (11) | C22—C21—C26—C25 | −2.0 (5) |
C15—Fe1—C10—C9 | 150.0 (3) | B1—C21—C26—C25 | 178.2 (3) |
C13—Fe1—C10—C9 | 67.1 (4) | C21—B1—C27—C32 | −134.9 (4) |
C14—Fe1—C10—C9 | 106.6 (3) | C33—B1—C27—C32 | −13.8 (5) |
C7—Fe1—C10—C11 | 37.8 (3) | C39—B1—C27—C32 | 104.4 (4) |
C8—Fe1—C10—C11 | 82.1 (3) | C21—B1—C27—C28 | 47.0 (4) |
C9—Fe1—C10—C11 | 120.1 (4) | C33—B1—C27—C28 | 168.0 (3) |
C16—Fe1—C10—C11 | −52.4 (4) | C39—B1—C27—C28 | −73.8 (4) |
C12—Fe1—C10—C11 | 149.1 (9) | C32—C27—C28—C29 | −1.4 (6) |
C15—Fe1—C10—C11 | −89.9 (3) | B1—C27—C28—C29 | 176.9 (3) |
C13—Fe1—C10—C11 | −172.8 (3) | C27—C28—C29—C30 | 0.2 (6) |
C14—Fe1—C10—C11 | −133.4 (3) | C28—C29—C30—C31 | 0.8 (7) |
C9—C10—C11—C7 | 0.3 (5) | C29—C30—C31—C32 | −0.4 (8) |
Fe1—C10—C11—C7 | −59.8 (3) | C28—C27—C32—C31 | 1.8 (6) |
C9—C10—C11—Fe1 | 60.1 (3) | B1—C27—C32—C31 | −176.4 (4) |
C8—C7—C11—C10 | −0.4 (5) | C30—C31—C32—C27 | −1.0 (8) |
Fe1—C7—C11—C10 | 60.0 (3) | C21—B1—C33—C34 | 16.5 (5) |
C8—C7—C11—Fe1 | −60.4 (3) | C39—B1—C33—C34 | 137.6 (4) |
C7—Fe1—C11—C10 | −118.8 (4) | C27—B1—C33—C34 | −102.6 (4) |
C8—Fe1—C11—C10 | −80.2 (3) | C21—B1—C33—C38 | −163.8 (3) |
C9—Fe1—C11—C10 | −36.7 (3) | C39—B1—C33—C38 | −42.7 (4) |
C16—Fe1—C11—C10 | 151.9 (3) | C27—B1—C33—C38 | 77.2 (4) |
C12—Fe1—C11—C10 | −170.8 (3) | C38—C33—C34—C35 | −0.5 (6) |
C15—Fe1—C11—C10 | 107.4 (3) | B1—C33—C34—C35 | 179.3 (4) |
C13—Fe1—C11—C10 | 33.5 (12) | C33—C34—C35—C36 | 0.0 (8) |
C14—Fe1—C11—C10 | 67.9 (4) | C34—C35—C36—C37 | 0.4 (8) |
C10—Fe1—C11—C7 | 118.8 (4) | C35—C36—C37—C38 | −0.2 (7) |
C8—Fe1—C11—C7 | 38.5 (3) | C36—C37—C38—C33 | −0.4 (6) |
C9—Fe1—C11—C7 | 82.1 (3) | C34—C33—C38—C37 | 0.7 (5) |
C16—Fe1—C11—C7 | −89.4 (3) | B1—C33—C38—C37 | −179.1 (3) |
C12—Fe1—C11—C7 | −52.0 (5) | C21—B1—C39—C40 | −109.2 (4) |
C15—Fe1—C11—C7 | −133.8 (3) | C33—B1—C39—C40 | 129.8 (3) |
C13—Fe1—C11—C7 | 152.2 (10) | C27—B1—C39—C40 | 9.5 (5) |
C14—Fe1—C11—C7 | −173.3 (3) | C21—B1—C39—C44 | 71.2 (4) |
C7—Fe1—C12—C13 | 151.7 (3) | C33—B1—C39—C44 | −49.8 (4) |
C10—Fe1—C12—C13 | 44.5 (11) | C27—B1—C39—C44 | −170.2 (3) |
C8—Fe1—C12—C13 | 108.1 (3) | C44—C39—C40—C41 | 0.6 (5) |
C11—Fe1—C12—C13 | −173.9 (3) | B1—C39—C40—C41 | −179.1 (3) |
C9—Fe1—C12—C13 | 69.1 (3) | C39—C40—C41—C42 | −0.3 (6) |
C16—Fe1—C12—C13 | −118.2 (3) | C40—C41—C42—C43 | 0.3 (6) |
C15—Fe1—C12—C13 | −80.0 (3) | C41—C42—C43—C44 | −0.7 (6) |
C14—Fe1—C12—C13 | −36.7 (2) | C42—C43—C44—C39 | 1.1 (6) |
C7—Fe1—C12—C16 | −90.1 (3) | C40—C39—C44—C43 | −1.0 (5) |
C10—Fe1—C12—C16 | 162.8 (9) | B1—C39—C44—C43 | 178.7 (3) |
C8—Fe1—C12—C16 | −133.7 (3) | C1—C2—N2—Co1 | −18.3 (4) |
C11—Fe1—C12—C16 | −55.7 (4) | O1—Co1—N2—C2 | −179.7 (2) |
C9—Fe1—C12—C16 | −172.7 (2) | O2—Co1—N2—C2 | 84.7 (2) |
C15—Fe1—C12—C16 | 38.3 (2) | N4—Co1—N2—C2 | −93.3 (2) |
C13—Fe1—C12—C16 | 118.2 (3) | N5—Co1—N2—C2 | −6.1 (2) |
C14—Fe1—C12—C16 | 81.6 (2) | N3—Co1—N2—C2 | 38.7 (8) |
C16—C12—C13—C14 | −0.3 (4) | C3—C4—N3—Co1 | 23.5 (4) |
Fe1—C12—C13—C14 | 59.4 (3) | O1—Co1—N3—C4 | 174.4 (2) |
C16—C12—C13—Fe1 | −59.7 (2) | O2—Co1—N3—C4 | −90.0 (2) |
C7—Fe1—C13—C14 | −174.1 (3) | N4—Co1—N3—C4 | 88.1 (2) |
C10—Fe1—C13—C14 | 68.9 (4) | N5—Co1—N3—C4 | 0.7 (3) |
C8—Fe1—C13—C14 | 150.3 (3) | N2—Co1—N3—C4 | −44.1 (8) |
C11—Fe1—C13—C14 | 40.7 (12) | C5—C6—N4—Co1 | −31.0 (4) |
C9—Fe1—C13—C14 | 107.2 (3) | O1—Co1—N4—C6 | −165.2 (2) |
C16—Fe1—C13—C14 | −81.5 (3) | O2—Co1—N4—C6 | −3 (3) |
C12—Fe1—C13—C14 | −120.0 (4) | N5—Co1—N4—C6 | 15.4 (2) |
C15—Fe1—C13—C14 | −36.9 (2) | N3—Co1—N4—C6 | −71.6 (2) |
C7—Fe1—C13—C12 | −54.1 (4) | N2—Co1—N4—C6 | 101.5 (2) |
C10—Fe1—C13—C12 | −171.1 (3) | C4—C3—N5—C1 | 160.3 (3) |
C8—Fe1—C13—C12 | −89.8 (3) | C4—C3—N5—C5 | −75.5 (4) |
C11—Fe1—C13—C12 | 160.7 (10) | C4—C3—N5—Co1 | 44.3 (4) |
C9—Fe1—C13—C12 | −132.8 (3) | C2—C1—N5—C3 | −161.9 (3) |
C16—Fe1—C13—C12 | 38.5 (2) | C2—C1—N5—C5 | 72.6 (4) |
C15—Fe1—C13—C12 | 83.1 (3) | C2—C1—N5—Co1 | −45.8 (4) |
C14—Fe1—C13—C12 | 120.0 (4) | C6—C5—N5—C3 | 95.4 (4) |
C12—C13—C14—C15 | 0.0 (5) | C6—C5—N5—C1 | −139.4 (3) |
Fe1—C13—C14—C15 | 58.9 (3) | C6—C5—N5—Co1 | −22.8 (4) |
C12—C13—C14—Fe1 | −58.9 (3) | O1—Co1—N5—C3 | −123.0 (9) |
C7—Fe1—C14—C13 | 159.1 (10) | O2—Co1—N5—C3 | 61.8 (3) |
C10—Fe1—C14—C13 | −132.6 (3) | N4—Co1—N5—C3 | −117.6 (3) |
C8—Fe1—C14—C13 | −54.7 (4) | N3—Co1—N5—C3 | −25.0 (3) |
C11—Fe1—C14—C13 | −171.4 (2) | N2—Co1—N5—C3 | 148.5 (3) |
C9—Fe1—C14—C13 | −90.1 (3) | O1—Co1—N5—C1 | 117.5 (9) |
C16—Fe1—C14—C13 | 81.9 (2) | O2—Co1—N5—C1 | −57.7 (2) |
C12—Fe1—C14—C13 | 37.5 (2) | N4—Co1—N5—C1 | 122.9 (2) |
C15—Fe1—C14—C13 | 120.5 (3) | N3—Co1—N5—C1 | −144.5 (2) |
C7—Fe1—C14—C15 | 38.6 (12) | N2—Co1—N5—C1 | 28.9 (2) |
C10—Fe1—C14—C15 | 106.9 (3) | O1—Co1—N5—C5 | −1.3 (11) |
C8—Fe1—C14—C15 | −175.2 (3) | O2—Co1—N5—C5 | −176.5 (2) |
C11—Fe1—C14—C15 | 68.0 (3) | N4—Co1—N5—C5 | 4.1 (2) |
C9—Fe1—C14—C15 | 149.3 (3) | N3—Co1—N5—C5 | 96.7 (2) |
C16—Fe1—C14—C15 | −38.6 (2) | N2—Co1—N5—C5 | −89.9 (2) |
C12—Fe1—C14—C15 | −83.0 (2) | C18—C17—O1—Co1 | 2.0 (4) |
C13—Fe1—C14—C15 | −120.5 (3) | C16—C17—O1—Co1 | 179.6 (2) |
C13—C14—C15—C16 | 0.4 (4) | O2—Co1—O1—C17 | −5.0 (2) |
Fe1—C14—C15—C16 | 59.5 (2) | N4—Co1—O1—C17 | 174.3 (2) |
C13—C14—C15—Fe1 | −59.2 (3) | N5—Co1—O1—C17 | 180 (48) |
C7—Fe1—C15—C14 | −172.5 (3) | N3—Co1—O1—C17 | 82.1 (2) |
C10—Fe1—C15—C14 | −91.1 (3) | N2—Co1—O1—C17 | −92.1 (2) |
C8—Fe1—C15—C14 | 160.1 (13) | C18—C19—O2—Co1 | −2.2 (5) |
C11—Fe1—C15—C14 | −133.5 (3) | C20—C19—O2—Co1 | 177.8 (2) |
C9—Fe1—C15—C14 | −56.1 (4) | O1—Co1—O2—C19 | 5.1 (3) |
C16—Fe1—C15—C14 | 118.4 (4) | N4—Co1—O2—C19 | −157 (3) |
C12—Fe1—C15—C14 | 80.3 (3) | N5—Co1—O2—C19 | −175.4 (3) |
C13—Fe1—C15—C14 | 36.5 (2) | N3—Co1—O2—C19 | −88.4 (3) |
C7—Fe1—C15—C16 | 69.0 (3) | N2—Co1—O2—C19 | 98.3 (3) |