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
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) |