Pseudopolymorphism of [2,5-bis(2-pyridyl)­pyrazine]­ferrocenyl(methyl)­boron hexa­fluoro­phosphate

Two pseudopolymorphs of [2,5-bis(2-pyridyl)­pyrazine]­ferrocenyl­(methyl)­boron hexa­fluoro­phosphate have been determined at 173 K, namely the diethyl ether hemisolvate, [Fe(C₅H₅)(C₂₀H₁₇BN₄)]PF₆·0.5C₄H₁₀O, (I), which forms red crystals with Z' = 1, and the aceto­nitrile hemisolvate, [Fe(C₅H₅)(C₂₀H₁₇BN₄)]PF₆·0.5CH₃CN, (II), which yields green-brown crystals with Z' = 2. Despite the different crystal packing, the cations in (I) and (II) are similar. The 2,5-bis(2-pyridyl)­pyrazine moiety is almost planar and displays bending along its long axis compared with free 2,5-bis(2-pyridyl)­pyrazine. It is remarkable that both crystals were obtained from the same aceto­nitrile/diethyl ether solution.

S1. Comment

Metal-containing polymers are of special interest in the development of new materials with important applications in the fields of molecular-based ferromagnets, synthetic-metal conductors and non-linear optics (Nguyen et al., 1999; Bruce & O'Hare, 1992; Long, 1995; Oriol & Serrano, 1995). One particularly successful approach was found to be coordination polymer synthesis employing multidentate ligands, which contain a delocalized π-system and are able to serve as bridges between transition metals. In this context, 2,5-bis(2-pyridyl)pyrazine (bppz) has already been used for the generation of various interesting supra- or nanomolecular species (Neels et al., 1995; and references therein). Despite the high potential of this ligand, only a few X-ray crystal structure analyses of its complexes have been reported to date (Neels & Stoeckli-Evans, 1993; Neels et al., 1995; Neels, Stoeckli-Evans et al., 1997). In the course of our work on metal-containing macromolecular aggregates, we developed a variant method of coordination polymer synthesis by coordinatively linking saturated building blocks (e.g. ferrocene) to nitrogen ligands via Lewis acidic boryl anchor groups (Jäkle et al., 1995). In previous studies, we have prepared a charge-transfer polymer (Fontani et al., 1998), as well as electron storage systems (de Biani, Gmeinwieser et al., 1997), by combining borylated ferrocenes with pyrazine and 2,2'-bipyridine, respectively. This paper reports on the X-ray crystal structure determination of[2,5-bis(2-pyridyl)pyrazinato]ferrocenylmethylboron, consisting of monoborylated ferrocene and the Lewis base bppz, which contains 2,2'-bipyridine and pyrazine functionalities. The air and moisture stable title compound can conveniently be prepared by treating monoborylated ferrocene with an equimolar amount of bppz (see Experimental). [2,5-Bis(2-pyridyl)pyrazinato]ferrocenylmethylboron, which still supplies two Lewis basic nitrogen centres, is a promising redox-active chelating ligand to transition metals, similar to ferrocene-based tris(1-pyrazolyl)borates reported earlier by our group (Jäkle et al., 1996; de Biani, Jäkle et al., 1997). Gas phase diffusion of diethyl ether into an acetonitrile solution of the title compound afforded single crystals of two different compositions and colours (red and green-brown). The red crystals, (I), were found to be ether clathrates containing only one complex in the asymmetric unit. The green-brown crystals, (II), on the other hand, feature two crystallographically independent molecules [(IIa) and (IIb)] together with 1 equivalent of acetonitrile in the asymmetric unit. \sch

A comparison of (I) and (II) reveals, that, despite the different crystal structures, the geometry of the cation does not change markedly. A least-squares fit of all non-H atoms of (I) with (IIa) and (IIb) (r.m.s. deviation = 0.28 and 0.17 Å, respectively) shows that the different environment does not induce a significant change in the molecular framework. Thus, only (I) is explicitly discussed and the corresponding values of (II) can be found in Table 2. A plot of the cation of (I), (IIa) and (IIb) is presented in Figs. 1a, b and c. It contains a tetra-coordinated boron atom possessing a distorted tetrahedral geometry with an N21—B1—N31 bite angle of 94.3 (4)°. The bond lengths between boron and the two nitrogen atoms are almost equal within experimental error. The five-membered ring consisting of B1, N21, C22, N31 and C32 is almost planar [r.m.s. deviation = 0.015 Å, 0.001 Å and 0.008 Å in (I), (IIa) and (IIb), respectively] and forms a dihedral angle of 74.6 (2)° [(IIa): 74.0 (2)°; (IIb): 71.6 (2)°] with the plane of the substituted cyclopentadienyl ring (C11 to C15). The complexation of B1 by N21 and N31 leads to decreased bond angles at C22 and C32 in the newly formed five-membered ring and to a severe distortion of the chelating bppz ligand shown by the angle between the vectors C22—C25 and C32—C35 which is 20.3 (5)° in (I) and (IIa), 20.5 (5)° in (IIb), but 0° in the free bppz. The bppz ligand is almost planar in (I), with the two pyridine rings tilted by only 5.2 (2)° [(IIa): 3.9 (1)°; (IIb): 3.5 (1)°] (N21 to C26) and 4.9 (2)° [(IIa): 8.1 (1)°; (IIb): 10.6 (1)°] (N41 to C46) with respect to the pyrazine moiety and similar to the binuclear Ni^II-bppz complex (5.4 and 3.8°, respectively) (Neels, Neels et al., 1997). In the free bppz ligand (Neels & Stoeckli-Evans, 1993), which is centrosymmetric, the angle between the central pyrazine and the pyridine rings is 7.9°.

In the centrosymmetric Mn^II, Fe^II and Cu^II binuclear complexes of bppz, the corresponding dihedral angles were found to be 2.9, 4.0 and 9.2°, respectively (Neels & Stoeckli-Evans, 1993).

Related literature

For related literature, see: Biani, Gmeinwieser, Herdtweck, Jäkle, Laschi, Wagner & Zanello (1997); Biani, Jäkle, Spiegler, Wagner & Zanello (1997); Bruce & O'Hare (1992); Fontani et al. (1998); Jäkle et al. (1995, 1996); Long (1995); Neels & Stoeckli-Evans (1993); Neels et al. (1995); Neels, Neels, Stoeckli-Evans, Clearfield & Poojary (1997); Neels, Stoeckli-Evans, Escuer & Vicente (1997); Nguyen et al. (1999); Oriol & Serrano (1995).

S2. Experimental

A toluene (10 ml) solution of FcBMeBr [Fc = (η⁵-C₅H₅)Fe(η⁵-C₅H₄)] (0.29 g, 1.00 mmol) was added dropwise with stirring at room temperature to a solution of bppz (0.23 g, 1.00 mmol) in toluene (60 ml). The mixture instantaneously turned a green-blue colour, and a blue precipitate formed immediately. The slurry was stirred for 3 h, filtered, triturated with hexane (3 x 20 ml), and dried in vacuo. The resulting material was dissolved in water (50 ml) and the clear green solution was added dropwise at room temperature to an aqueous solution of NH₄PF₆ (0.33 g, 2.00 mmol), whereupon the title compound precipitated quantitatively. Deep red X-ray quality crystals of (I) were grown by layering its acetonitrile solution with diethyl ether [yield 0.51 g (86%)]. A second crop consisting of green brown crystals of (II) precipitated from the same solution.

S3. Refinement

All H atoms, except those of the disordered solvent, were located by difference Fourier synthesis and treated with displacement parameters [U(H) = 1.5 U_eq(C_methyl) or U(H) = 1.2 U_eq(C)] using a riding model with C—H_aromatic = 0.95 and C—H_methyl = 0.98 Å. One of the hexafluorophosphate anions of (II) is disordered. The ratio of the site occupation factors of the fluorine atoms refined to 0.57 (1)/0.43 (1). Bond lengths and angles of the disordered fluorine atoms were restrained to have the same values as those in the ordered PF₆ anion.

Computing details

For both compounds, data collection: SMART (Siemens, 1995); cell refinement: SMART; data reduction: SAINT (Siemens, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991).

Figures

Fig. 1. A perspective view of (a) (I), (b) (IIa) and (c) (IIb) with the atom-numbering scheme. Displacement ellipsoids are at the 50% probability level and H atoms are drawn as small spheres of arbitrary radii.

(I) ;

Crystal data

[Fe(C5H5)(C20H17BN4)]PF6·0.5C4H10O	Z = 2
Mr = 627.16	F(000) = 642
Triclinic, P1	Dx = 1.542 Mg m^−3
a = 9.435 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.562 (1) Å	Cell parameters from 3943 reflections
c = 14.698 (1) Å	θ = 1–20°
α = 97.76 (1)°	µ = 0.69 mm^−1
β = 102.39 (1)°	T = 173 K
γ = 105.37 (1)°	Plate, red
V = 1350.5 (2) Å^3	0.60 × 0.36 × 0.02 mm

Data collection

Siemens CCD three-circle diffractometer	4771 independent reflections
Radiation source: fine-focus sealed tube	3227 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.100
ω scans	θmax = 25.0°, θmin = 1.5°
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996)	h = −11→11
Tmin = 0.683, Tmax = 0.986	k = −12→12
12251 measured reflections	l = −17→17

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.080	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.203	H-atom parameters constrained
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0744P)^2 + 3.7568P] where P = (Fo^2 + 2Fc^2)/3
4771 reflections	(Δ/σ)max = 0.017
379 parameters	Δρmax = 0.83 e Å^−3
0 restraints	Δρmin = −0.68 e Å^−3

Special details

Experimental. ;

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
P1	0.25946 (19)	0.24595 (15)	0.89362 (12)	0.0372 (4)
F1	0.1122 (5)	0.2588 (5)	0.9239 (4)	0.0738 (14)
F2	0.2131 (6)	0.3054 (4)	0.8039 (3)	0.0744 (14)
F3	0.1654 (4)	0.0990 (3)	0.8345 (3)	0.0552 (11)
F4	0.3509 (5)	0.3900 (3)	0.9553 (3)	0.0617 (12)
F5	0.3068 (5)	0.1850 (4)	0.9852 (3)	0.0595 (11)
F6	0.4055 (4)	0.2292 (4)	0.8647 (3)	0.0560 (11)
B1	0.1215 (8)	0.4455 (6)	0.1814 (5)	0.0299 (15)
C1	0.1854 (7)	0.5479 (6)	0.1213 (4)	0.0363 (14)
H1A	0.1692	0.5004	0.0561	0.054*
H1B	0.2946	0.5913	0.1498	0.054*
H1C	0.1322	0.6160	0.1203	0.054*
N21	−0.0488 (5)	0.3600 (4)	0.1298 (3)	0.0282 (11)
C22	−0.0694 (7)	0.2284 (5)	0.1027 (4)	0.0305 (13)
C23	−0.2083 (7)	0.1408 (6)	0.0549 (4)	0.0354 (14)
H23	−0.2213	0.0481	0.0353	0.042*
C24	−0.3293 (7)	0.1915 (6)	0.0358 (4)	0.0365 (14)
H24	−0.4275	0.1332	0.0019	0.044*
C25	−0.3096 (7)	0.3251 (5)	0.0652 (4)	0.0336 (14)
H25	−0.3934	0.3597	0.0529	0.040*
C26	−0.1667 (7)	0.4079 (6)	0.1125 (4)	0.0334 (14)
H26	−0.1516	0.5008	0.1333	0.040*
N31	0.1856 (5)	0.3195 (4)	0.1721 (3)	0.0274 (10)
C32	0.0741 (7)	0.2038 (5)	0.1319 (4)	0.0314 (13)
C33	0.1119 (7)	0.0857 (5)	0.1270 (4)	0.0365 (15)
H33	0.0339	0.0036	0.0981	0.044*
N34	0.2504 (6)	0.0825 (4)	0.1605 (4)	0.0351 (12)
C35	0.3596 (7)	0.1974 (5)	0.2009 (4)	0.0302 (13)
C36	0.3257 (6)	0.3200 (6)	0.2055 (4)	0.0300 (13)
H36	0.4043	0.4024	0.2326	0.036*
N41	0.6189 (5)	0.3137 (5)	0.2764 (3)	0.0348 (12)
C42	0.5131 (7)	0.1945 (6)	0.2407 (4)	0.0325 (13)
C43	0.5441 (7)	0.0737 (6)	0.2420 (5)	0.0397 (15)
H43	0.4664	−0.0093	0.2152	0.048*
C44	0.6898 (8)	0.0775 (7)	0.2828 (5)	0.0492 (17)
H44	0.7147	−0.0035	0.2863	0.059*
C45	0.7993 (8)	0.1982 (7)	0.3187 (5)	0.0496 (17)
H45	0.9013	0.2028	0.3473	0.059*
C46	0.7587 (7)	0.3130 (6)	0.3127 (4)	0.0389 (15)
H46	0.8361	0.3968	0.3360	0.047*
Fe1	0.31265 (10)	0.62763 (8)	0.39653 (6)	0.0321 (3)
C11	0.1363 (6)	0.4973 (5)	0.2891 (4)	0.0263 (12)
C12	0.0967 (7)	0.6104 (6)	0.3270 (4)	0.0338 (14)
H12	0.0655	0.6717	0.2916	0.041*
C13	0.1109 (7)	0.6173 (7)	0.4247 (5)	0.0425 (16)
H13	0.0915	0.6837	0.4665	0.051*
C14	0.1594 (7)	0.5077 (6)	0.4501 (4)	0.0379 (15)
H14	0.1780	0.4870	0.5116	0.045*
C15	0.1747 (6)	0.4358 (5)	0.3673 (4)	0.0302 (13)
H15	0.2061	0.3573	0.3639	0.036*
C51	0.4944 (8)	0.7033 (7)	0.3472 (5)	0.0529 (19)
H51	0.4980	0.6830	0.2829	0.063*
C52	0.5358 (7)	0.6346 (7)	0.4184 (6)	0.056 (2)
H52	0.5753	0.5610	0.4117	0.067*
C53	0.5090 (8)	0.6931 (8)	0.5004 (5)	0.057 (2)
H53	0.5246	0.6648	0.5594	0.068*
C54	0.4564 (8)	0.7982 (7)	0.4827 (5)	0.0538 (19)
H54	0.4306	0.8558	0.5275	0.065*
C55	0.4469 (8)	0.8072 (7)	0.3876 (6)	0.055 (2)
H55	0.4143	0.8716	0.3563	0.066*
O1	0.992 (3)	0.027 (3)	0.4772 (14)	0.109 (7)	0.50
C2'	1.020 (4)	−0.055 (3)	0.4207 (17)	0.114 (10)	0.50
H2'A	1.0202	−0.1473	0.4086	0.137*	0.50
H2'B	0.9230	−0.0561	0.3810	0.137*	0.50
C2"	1.126 (3)	0.061 (3)	0.4754 (17)	0.166 (17)	0.50
H2"A	1.1789	−0.0042	0.5066	0.200*	0.50
H2"B	1.1925	0.1420	0.4941	0.200*	0.50
C3	1.1324 (16)	0.0124 (15)	0.3836 (13)	0.148 (6)
H3A	1.1123	−0.0293	0.3169	0.222*	0.50
H3B	1.1311	0.1020	0.3884	0.222*	0.50
H3C	1.2305	0.0087	0.4167	0.222*	0.50
H3D	1.2347	0.0231	0.3776	0.222*	0.50
H3E	1.0736	−0.0817	0.3589	0.222*	0.50
H3F	1.0874	0.0657	0.3463	0.222*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.0399 (9)	0.0264 (8)	0.0444 (10)	0.0135 (7)	0.0065 (8)	0.0046 (7)
F1	0.055 (3)	0.069 (3)	0.096 (4)	0.029 (2)	0.024 (3)	−0.014 (3)
F2	0.100 (4)	0.064 (3)	0.063 (3)	0.045 (3)	−0.003 (3)	0.025 (2)
F3	0.055 (2)	0.032 (2)	0.067 (3)	0.0079 (18)	0.010 (2)	−0.0104 (18)
F4	0.070 (3)	0.0221 (18)	0.076 (3)	0.0090 (18)	−0.003 (2)	−0.0015 (18)
F5	0.091 (3)	0.042 (2)	0.050 (2)	0.025 (2)	0.018 (2)	0.0159 (19)
F6	0.045 (2)	0.058 (2)	0.071 (3)	0.022 (2)	0.018 (2)	0.015 (2)
B1	0.031 (4)	0.024 (3)	0.032 (4)	0.010 (3)	0.001 (3)	0.004 (3)
C1	0.047 (4)	0.026 (3)	0.034 (3)	0.008 (3)	0.010 (3)	0.008 (3)
N21	0.035 (3)	0.023 (2)	0.027 (2)	0.010 (2)	0.006 (2)	0.007 (2)
C22	0.034 (3)	0.025 (3)	0.034 (3)	0.013 (2)	0.007 (3)	0.006 (2)
C23	0.034 (3)	0.022 (3)	0.045 (4)	0.006 (2)	0.004 (3)	0.006 (3)
C24	0.031 (3)	0.030 (3)	0.042 (4)	0.007 (3)	−0.001 (3)	0.009 (3)
C25	0.034 (3)	0.027 (3)	0.040 (3)	0.010 (3)	0.007 (3)	0.010 (3)
C26	0.044 (4)	0.026 (3)	0.030 (3)	0.013 (3)	0.005 (3)	0.009 (2)
N31	0.034 (3)	0.021 (2)	0.028 (2)	0.009 (2)	0.008 (2)	0.0050 (19)
C32	0.036 (3)	0.023 (3)	0.035 (3)	0.007 (2)	0.011 (3)	0.005 (2)
C33	0.035 (3)	0.020 (3)	0.048 (4)	0.007 (2)	0.002 (3)	0.000 (3)
N34	0.037 (3)	0.015 (2)	0.048 (3)	0.004 (2)	0.009 (2)	0.000 (2)
C35	0.038 (3)	0.027 (3)	0.028 (3)	0.013 (3)	0.011 (3)	0.004 (2)
C36	0.031 (3)	0.028 (3)	0.029 (3)	0.009 (2)	0.006 (3)	0.003 (2)
N41	0.031 (3)	0.037 (3)	0.035 (3)	0.009 (2)	0.010 (2)	0.006 (2)
C42	0.035 (3)	0.037 (3)	0.025 (3)	0.010 (3)	0.013 (3)	0.001 (3)
C43	0.041 (4)	0.027 (3)	0.052 (4)	0.012 (3)	0.013 (3)	0.003 (3)
C44	0.047 (4)	0.052 (4)	0.056 (4)	0.029 (4)	0.015 (3)	0.007 (3)
C45	0.041 (4)	0.061 (5)	0.054 (4)	0.030 (4)	0.012 (3)	0.007 (4)
C46	0.027 (3)	0.045 (4)	0.036 (3)	0.003 (3)	0.007 (3)	−0.002 (3)
Fe1	0.0323 (5)	0.0271 (5)	0.0320 (5)	0.0057 (3)	0.0037 (4)	0.0040 (3)
C11	0.025 (3)	0.016 (2)	0.033 (3)	0.002 (2)	0.001 (2)	0.005 (2)
C12	0.035 (3)	0.027 (3)	0.035 (3)	0.010 (3)	0.003 (3)	0.001 (3)
C13	0.036 (4)	0.049 (4)	0.040 (4)	0.015 (3)	0.011 (3)	−0.005 (3)
C14	0.035 (3)	0.045 (4)	0.029 (3)	0.004 (3)	0.008 (3)	0.009 (3)
C15	0.026 (3)	0.024 (3)	0.040 (3)	0.004 (2)	0.008 (3)	0.010 (3)
C51	0.044 (4)	0.055 (4)	0.045 (4)	−0.010 (3)	0.017 (3)	0.002 (4)
C52	0.028 (4)	0.045 (4)	0.087 (6)	0.004 (3)	0.012 (4)	0.008 (4)
C53	0.038 (4)	0.064 (5)	0.052 (5)	−0.002 (4)	−0.005 (3)	0.019 (4)
C54	0.044 (4)	0.047 (4)	0.055 (5)	−0.001 (3)	0.010 (3)	−0.009 (4)
C55	0.046 (4)	0.033 (4)	0.076 (5)	0.000 (3)	0.003 (4)	0.020 (4)
O1	0.088 (11)	0.13 (2)	0.088 (18)	0.008 (12)	0.013 (13)	0.009 (11)
C2'	0.19 (3)	0.13 (2)	0.078 (16)	0.11 (2)	0.056 (19)	0.057 (16)
C2"	0.10 (2)	0.23 (3)	0.066 (14)	−0.10 (2)	−0.003 (13)	0.021 (18)
C3	0.104 (11)	0.127 (12)	0.198 (17)	0.044 (9)	0.033 (11)	−0.023 (12)

Geometric parameters (Å, º)

P1—F2	1.564 (4)	Fe1—C54	2.010 (7)
P1—F6	1.572 (4)	Fe1—C13	2.012 (6)
P1—F4	1.574 (4)	Fe1—C53	2.016 (7)
P1—F1	1.581 (4)	Fe1—C51	2.017 (7)
P1—F3	1.589 (4)	Fe1—C55	2.021 (6)
P1—F5	1.598 (4)	Fe1—C12	2.022 (6)
B1—C1	1.567 (8)	Fe1—C14	2.025 (6)
B1—C11	1.567 (9)	Fe1—C15	2.028 (5)
B1—N21	1.580 (8)	Fe1—C52	2.040 (7)
B1—N31	1.603 (8)	Fe1—C11	2.056 (5)
N21—C26	1.330 (7)	C11—C15	1.422 (8)
N21—C22	1.343 (7)	C11—C12	1.422 (8)
C22—C23	1.361 (8)	C12—C13	1.405 (9)
C22—C32	1.433 (8)	C13—C14	1.419 (9)
C23—C24	1.377 (8)	C14—C15	1.400 (8)
C24—C25	1.369 (8)	C51—C52	1.398 (11)
C25—C26	1.369 (8)	C51—C55	1.399 (10)
N31—C36	1.306 (7)	C52—C53	1.382 (11)
N31—C32	1.344 (7)	C53—C54	1.364 (11)
C32—C33	1.382 (8)	C54—C55	1.399 (10)
C33—N34	1.305 (8)	O1—O1^i	0.95 (3)
N34—C35	1.330 (7)	O1—C2"	1.23 (4)
C35—C36	1.410 (8)	O1—C2'	1.24 (3)
C35—C42	1.450 (8)	O1—C2'^i	1.52 (4)
N41—C46	1.315 (8)	O1—C2"^i	1.59 (3)
N41—C42	1.337 (7)	C2'—C3	1.37 (3)
C42—C43	1.385 (8)	C2'—O1^i	1.52 (4)
C43—C44	1.364 (9)	C2"—C3	1.40 (3)
C44—C45	1.363 (10)	C2"—O1^i	1.59 (3)
C45—C46	1.373 (9)
F2—P1—F6	91.1 (3)	C13—Fe1—C15	68.3 (3)
F2—P1—F4	91.4 (2)	C53—Fe1—C15	122.2 (3)
F6—P1—F4	91.4 (2)	C51—Fe1—C15	128.4 (3)
F2—P1—F1	90.3 (3)	C55—Fe1—C15	164.4 (3)
F6—P1—F1	178.3 (3)	C12—Fe1—C15	67.9 (2)
F4—P1—F1	89.5 (2)	C14—Fe1—C15	40.4 (2)
F2—P1—F3	90.2 (2)	C54—Fe1—C52	66.9 (3)
F6—P1—F3	89.7 (2)	C13—Fe1—C52	159.3 (3)
F4—P1—F3	178.0 (3)	C53—Fe1—C52	39.8 (3)
F1—P1—F3	89.3 (2)	C51—Fe1—C52	40.3 (3)
F2—P1—F5	179.9 (3)	C55—Fe1—C52	67.6 (3)
F6—P1—F5	88.8 (2)	C12—Fe1—C52	159.7 (3)
F4—P1—F5	88.7 (2)	C14—Fe1—C52	124.8 (3)
F1—P1—F5	89.8 (3)	C15—Fe1—C52	111.2 (3)
F3—P1—F5	89.7 (2)	C54—Fe1—C11	161.3 (3)
C1—B1—C11	119.1 (5)	C13—Fe1—C11	69.1 (2)
C1—B1—N21	110.7 (5)	C53—Fe1—C11	158.6 (3)
C11—B1—N21	109.7 (5)	C51—Fe1—C11	110.8 (3)
C1—B1—N31	111.5 (5)	C55—Fe1—C11	126.1 (3)
C11—B1—N31	108.7 (5)	C12—Fe1—C11	40.8 (2)
N21—B1—N31	94.3 (4)	C14—Fe1—C11	69.0 (2)
C26—N21—C22	120.1 (5)	C15—Fe1—C11	40.7 (2)
C26—N21—B1	125.7 (5)	C52—Fe1—C11	125.0 (3)
C22—N21—B1	114.2 (5)	C15—C11—C12	105.5 (5)
N21—C22—C23	121.9 (5)	C15—C11—B1	128.4 (5)
N21—C22—C32	108.6 (5)	C12—C11—B1	125.8 (5)
C23—C22—C32	129.5 (5)	C15—C11—Fe1	68.6 (3)
C22—C23—C24	117.6 (5)	C12—C11—Fe1	68.3 (3)
C25—C24—C23	120.7 (5)	B1—C11—Fe1	132.3 (4)
C24—C25—C26	118.7 (6)	C13—C12—C11	109.4 (5)
N21—C26—C25	120.9 (5)	C13—C12—Fe1	69.2 (4)
C36—N31—C32	120.7 (5)	C11—C12—Fe1	70.9 (3)
C36—N31—B1	126.8 (5)	C12—C13—C14	107.9 (6)
C32—N31—B1	112.2 (5)	C12—C13—Fe1	70.0 (4)
N31—C32—C33	118.2 (5)	C14—C13—Fe1	69.9 (4)
N31—C32—C22	110.5 (5)	C15—C14—C13	107.1 (5)
C33—C32—C22	131.3 (5)	C15—C14—Fe1	69.9 (3)
N34—C33—C32	122.6 (5)	C13—C14—Fe1	68.9 (4)
C33—N34—C35	118.8 (5)	C14—C15—C11	110.1 (5)
N34—C35—C36	120.1 (5)	C14—C15—Fe1	69.7 (3)
N34—C35—C42	119.1 (5)	C11—C15—Fe1	70.7 (3)
C36—C35—C42	120.8 (5)	C52—C51—C55	107.7 (7)
N31—C36—C35	119.5 (5)	C52—C51—Fe1	70.7 (4)
C46—N41—C42	116.9 (5)	C55—C51—Fe1	69.9 (4)
N41—C42—C43	123.2 (6)	C53—C52—C51	107.7 (7)
N41—C42—C35	116.1 (5)	C53—C52—Fe1	69.1 (4)
C43—C42—C35	120.7 (5)	C51—C52—Fe1	69.0 (4)
C44—C43—C42	117.9 (6)	C54—C53—C52	108.8 (7)
C45—C44—C43	119.6 (6)	C54—C53—Fe1	70.0 (4)
C44—C45—C46	118.5 (6)	C52—C53—Fe1	71.1 (4)
N41—C46—C45	123.8 (6)	C53—C54—C55	108.7 (7)
C54—Fe1—C13	104.2 (3)	C53—C54—Fe1	70.4 (4)
C54—Fe1—C53	39.6 (3)	C55—C54—Fe1	70.1 (4)
C13—Fe1—C53	121.6 (3)	C51—C55—C54	107.0 (7)
C54—Fe1—C51	67.9 (3)	C51—C55—Fe1	69.6 (4)
C13—Fe1—C51	155.9 (3)	C54—C55—Fe1	69.3 (4)
C53—Fe1—C51	67.6 (3)	O1^i—O1—C2"	93 (4)
C54—Fe1—C55	40.6 (3)	O1^i—O1—C2'	87 (4)
C13—Fe1—C55	118.7 (3)	C2"—O1—C2'	68 (3)
C53—Fe1—C55	67.6 (3)	O1^i—O1—C2'^i	55 (3)
C51—Fe1—C55	40.5 (3)	C2"—O1—C2'^i	110 (2)
C54—Fe1—C12	123.1 (3)	C2'—O1—C2'^i	141.3 (19)
C13—Fe1—C12	40.8 (3)	O1^i—O1—C2"^i	50 (3)
C53—Fe1—C12	158.5 (3)	C2"—O1—C2"^i	143.3 (16)
C51—Fe1—C12	123.2 (3)	C2'—O1—C2"^i	105 (3)
C55—Fe1—C12	107.5 (3)	C2'^i—O1—C2"^i	52.3 (16)
C54—Fe1—C14	118.0 (3)	O1—C2'—C3	109 (3)
C13—Fe1—C14	41.1 (3)	O1—C2'—O1^i	38.7 (19)
C53—Fe1—C14	105.9 (3)	C3—C2'—O1^i	127 (3)
C51—Fe1—C14	162.9 (3)	O1—C2"—C3	107.9 (19)
C55—Fe1—C14	153.5 (3)	O1—C2"—O1^i	36.7 (16)
C12—Fe1—C14	68.7 (3)	C3—C2"—O1^i	120 (2)
C54—Fe1—C15	154.6 (3)	C2"—C3—C2'	59.5 (16)
C1—B1—N21—C26	−64.3 (7)	C51—Fe1—C14—C15	−56.1 (10)
C11—B1—N21—C26	69.2 (7)	C55—Fe1—C14—C15	167.1 (6)
N31—B1—N21—C26	−179.2 (5)	C12—Fe1—C14—C15	80.6 (4)
C1—B1—N21—C22	115.7 (5)	C52—Fe1—C14—C15	−82.1 (4)
C11—B1—N21—C22	−110.8 (5)	C11—Fe1—C14—C15	36.7 (3)
N31—B1—N21—C22	0.8 (6)	C54—Fe1—C14—C13	79.2 (4)
C26—N21—C22—C23	2.0 (9)	C53—Fe1—C14—C13	120.1 (4)
B1—N21—C22—C23	−178.0 (5)	C51—Fe1—C14—C13	−174.6 (8)
C26—N21—C22—C32	−178.6 (5)	C55—Fe1—C14—C13	48.6 (7)
B1—N21—C22—C32	1.4 (7)	C12—Fe1—C14—C13	−37.9 (4)
N21—C22—C23—C24	−0.8 (9)	C15—Fe1—C14—C13	−118.5 (5)
C32—C22—C23—C24	179.9 (6)	C52—Fe1—C14—C13	159.4 (4)
C22—C23—C24—C25	−0.7 (9)	C11—Fe1—C14—C13	−81.8 (4)
C23—C24—C25—C26	1.1 (9)	C13—C14—C15—C11	−0.2 (6)
C22—N21—C26—C25	−1.5 (8)	Fe1—C14—C15—C11	−59.3 (4)
B1—N21—C26—C25	178.5 (5)	C13—C14—C15—Fe1	59.1 (4)
C24—C25—C26—N21	0.0 (9)	C12—C11—C15—C14	0.0 (6)
C1—B1—N31—C36	68.7 (7)	B1—C11—C15—C14	−173.6 (5)
C11—B1—N31—C36	−64.7 (7)	Fe1—C11—C15—C14	58.7 (4)
N21—B1—N31—C36	−177.1 (5)	C12—C11—C15—Fe1	−58.6 (4)
C1—B1—N31—C32	−117.1 (5)	B1—C11—C15—Fe1	127.7 (6)
C11—B1—N31—C32	109.6 (5)	C54—Fe1—C15—C14	38.7 (8)
N21—B1—N31—C32	−2.9 (6)	C13—Fe1—C15—C14	−38.5 (4)
C36—N31—C32—C33	0.1 (8)	C53—Fe1—C15—C14	76.1 (5)
B1—N31—C32—C33	−174.5 (5)	C51—Fe1—C15—C14	161.8 (4)
C36—N31—C32—C22	178.7 (5)	C55—Fe1—C15—C14	−158.3 (10)
B1—N31—C32—C22	4.1 (7)	C12—Fe1—C15—C14	−82.6 (4)
N21—C22—C32—N31	−3.5 (7)	C52—Fe1—C15—C14	119.2 (4)
C23—C22—C32—N31	175.9 (6)	C11—Fe1—C15—C14	−121.2 (5)
N21—C22—C32—C33	174.9 (6)	C54—Fe1—C15—C11	159.9 (6)
C23—C22—C32—C33	−5.7 (11)	C13—Fe1—C15—C11	82.7 (4)
N31—C32—C33—N34	0.6 (9)	C53—Fe1—C15—C11	−162.7 (4)
C22—C32—C33—N34	−177.7 (6)	C51—Fe1—C15—C11	−77.0 (5)
C32—C33—N34—C35	0.0 (9)	C55—Fe1—C15—C11	−37.1 (11)
C33—N34—C35—C36	−1.2 (8)	C12—Fe1—C15—C11	38.6 (3)
C33—N34—C35—C42	178.3 (5)	C14—Fe1—C15—C11	121.2 (5)
C32—N31—C36—C35	−1.3 (8)	C52—Fe1—C15—C11	−119.6 (4)
B1—N31—C36—C35	172.5 (5)	C54—Fe1—C51—C52	79.9 (5)
N34—C35—C36—N31	1.9 (8)	C13—Fe1—C51—C52	154.8 (6)
C42—C35—C36—N31	−177.6 (5)	C53—Fe1—C51—C52	37.0 (4)
C46—N41—C42—C43	1.0 (9)	C55—Fe1—C51—C52	118.1 (6)
C46—N41—C42—C35	−179.9 (5)	C12—Fe1—C51—C52	−164.1 (4)
N34—C35—C42—N41	177.0 (5)	C14—Fe1—C51—C52	−33.9 (11)
C36—C35—C42—N41	−3.4 (8)	C15—Fe1—C51—C52	−77.2 (5)
N34—C35—C42—C43	−3.9 (8)	C11—Fe1—C51—C52	−120.1 (4)
C36—C35—C42—C43	175.6 (6)	C54—Fe1—C51—C55	−38.2 (4)
N41—C42—C43—C44	0.8 (10)	C13—Fe1—C51—C55	36.7 (9)
C35—C42—C43—C44	−178.1 (6)	C53—Fe1—C51—C55	−81.2 (5)
C42—C43—C44—C45	−1.4 (10)	C12—Fe1—C51—C55	77.7 (5)
C43—C44—C45—C46	0.2 (11)	C14—Fe1—C51—C55	−152.0 (8)
C42—N41—C46—C45	−2.4 (9)	C15—Fe1—C51—C55	164.6 (4)
C44—C45—C46—N41	1.9 (10)	C52—Fe1—C51—C55	−118.1 (6)
C1—B1—C11—C15	−139.0 (6)	C11—Fe1—C51—C55	121.7 (4)
N21—B1—C11—C15	92.0 (7)	C55—C51—C52—C53	2.0 (7)
N31—B1—C11—C15	−9.8 (8)	Fe1—C51—C52—C53	−58.4 (5)
C1—B1—C11—C12	48.5 (8)	C55—C51—C52—Fe1	60.4 (5)
N21—B1—C11—C12	−80.5 (6)	C54—Fe1—C52—C53	37.2 (4)
N31—B1—C11—C12	177.7 (5)	C13—Fe1—C52—C53	−30.8 (10)
C1—B1—C11—Fe1	−43.9 (8)	C51—Fe1—C52—C53	119.7 (6)
N21—B1—C11—Fe1	−172.8 (4)	C55—Fe1—C52—C53	81.4 (5)
N31—B1—C11—Fe1	85.3 (6)	C12—Fe1—C52—C53	161.1 (7)
C54—Fe1—C11—C15	−152.5 (8)	C14—Fe1—C52—C53	−71.8 (5)
C13—Fe1—C11—C15	−80.6 (4)	C15—Fe1—C52—C53	−115.4 (5)
C53—Fe1—C11—C15	43.6 (9)	C11—Fe1—C52—C53	−159.2 (4)
C51—Fe1—C11—C15	125.2 (4)	C54—Fe1—C52—C51	−82.5 (5)
C55—Fe1—C11—C15	168.4 (4)	C13—Fe1—C52—C51	−150.6 (7)
C12—Fe1—C11—C15	−117.7 (5)	C53—Fe1—C52—C51	−119.7 (6)
C14—Fe1—C11—C15	−36.4 (4)	C55—Fe1—C52—C51	−38.3 (4)
C52—Fe1—C11—C15	82.1 (4)	C12—Fe1—C52—C51	41.4 (10)
C54—Fe1—C11—C12	−34.8 (10)	C14—Fe1—C52—C51	168.5 (4)
C13—Fe1—C11—C12	37.0 (4)	C15—Fe1—C52—C51	124.9 (4)
C53—Fe1—C11—C12	161.2 (7)	C11—Fe1—C52—C51	81.0 (5)
C51—Fe1—C11—C12	−117.1 (4)	C51—C52—C53—C54	−1.7 (8)
C55—Fe1—C11—C12	−73.9 (5)	Fe1—C52—C53—C54	−60.0 (5)
C14—Fe1—C11—C12	81.2 (4)	C51—C52—C53—Fe1	58.3 (5)
C15—Fe1—C11—C12	117.7 (5)	C13—Fe1—C53—C54	−73.0 (5)
C52—Fe1—C11—C12	−160.2 (4)	C51—Fe1—C53—C54	81.9 (5)
C54—Fe1—C11—B1	84.6 (10)	C55—Fe1—C53—C54	37.8 (5)
C13—Fe1—C11—B1	156.4 (6)	C12—Fe1—C53—C54	−42.9 (10)
C53—Fe1—C11—B1	−79.4 (9)	C14—Fe1—C53—C54	−115.0 (5)
C51—Fe1—C11—B1	2.2 (6)	C15—Fe1—C53—C54	−155.8 (4)
C55—Fe1—C11—B1	45.4 (7)	C52—Fe1—C53—C54	119.2 (7)
C12—Fe1—C11—B1	119.3 (6)	C11—Fe1—C53—C54	172.0 (6)
C14—Fe1—C11—B1	−159.4 (6)	C54—Fe1—C53—C52	−119.2 (7)
C15—Fe1—C11—B1	−123.0 (7)	C13—Fe1—C53—C52	167.7 (4)
C52—Fe1—C11—B1	−40.9 (6)	C51—Fe1—C53—C52	−37.4 (4)
C15—C11—C12—C13	0.1 (6)	C55—Fe1—C53—C52	−81.4 (5)
B1—C11—C12—C13	174.0 (5)	C12—Fe1—C53—C52	−162.2 (6)
Fe1—C11—C12—C13	−58.7 (4)	C14—Fe1—C53—C52	125.8 (5)
C15—C11—C12—Fe1	58.8 (4)	C15—Fe1—C53—C52	84.9 (5)
B1—C11—C12—Fe1	−127.3 (5)	C11—Fe1—C53—C52	52.8 (9)
C54—Fe1—C12—C13	−72.1 (5)	C52—C53—C54—C55	0.8 (8)
C53—Fe1—C12—C13	−40.9 (9)	Fe1—C53—C54—C55	−59.9 (5)
C51—Fe1—C12—C13	−155.7 (4)	C52—C53—C54—Fe1	60.7 (5)
C55—Fe1—C12—C13	−114.0 (4)	C13—Fe1—C54—C53	122.8 (5)
C14—Fe1—C12—C13	38.3 (4)	C51—Fe1—C54—C53	−81.2 (5)
C15—Fe1—C12—C13	81.9 (4)	C55—Fe1—C54—C53	−119.4 (7)
C52—Fe1—C12—C13	173.6 (7)	C12—Fe1—C54—C53	162.7 (4)
C11—Fe1—C12—C13	120.5 (5)	C14—Fe1—C54—C53	81.0 (5)
C54—Fe1—C12—C11	167.4 (4)	C15—Fe1—C54—C53	53.7 (9)
C13—Fe1—C12—C11	−120.5 (5)	C52—Fe1—C54—C53	−37.4 (5)
C53—Fe1—C12—C11	−161.4 (7)	C11—Fe1—C54—C53	−170.9 (7)
C51—Fe1—C12—C11	83.8 (4)	C13—Fe1—C54—C55	−117.8 (5)
C55—Fe1—C12—C11	125.6 (4)	C53—Fe1—C54—C55	119.4 (7)
C14—Fe1—C12—C11	−82.2 (4)	C51—Fe1—C54—C55	38.2 (5)
C15—Fe1—C12—C11	−38.6 (3)	C12—Fe1—C54—C55	−78.0 (5)
C52—Fe1—C12—C11	53.1 (9)	C14—Fe1—C54—C55	−159.6 (4)
C11—C12—C13—C14	−0.2 (7)	C15—Fe1—C54—C55	173.1 (6)
Fe1—C12—C13—C14	−59.9 (4)	C52—Fe1—C54—C55	82.0 (5)
C11—C12—C13—Fe1	59.7 (4)	C11—Fe1—C54—C55	−51.5 (10)
C54—Fe1—C13—C12	124.7 (4)	C52—C51—C55—C54	−1.4 (7)
C53—Fe1—C13—C12	163.6 (4)	Fe1—C51—C55—C54	59.5 (5)
C51—Fe1—C13—C12	57.3 (8)	C52—C51—C55—Fe1	−60.9 (5)
C55—Fe1—C13—C12	83.6 (4)	C53—C54—C55—C51	0.4 (8)
C14—Fe1—C13—C12	−118.8 (5)	Fe1—C54—C55—C51	−59.7 (5)
C15—Fe1—C13—C12	−80.9 (4)	C53—C54—C55—Fe1	60.1 (5)
C52—Fe1—C13—C12	−173.7 (7)	C54—Fe1—C55—C51	118.3 (7)
C11—Fe1—C13—C12	−37.1 (3)	C13—Fe1—C55—C51	−163.8 (4)
C54—Fe1—C13—C14	−116.6 (4)	C53—Fe1—C55—C51	81.3 (5)
C53—Fe1—C13—C14	−77.6 (5)	C12—Fe1—C55—C51	−121.0 (4)
C51—Fe1—C13—C14	176.1 (6)	C14—Fe1—C55—C51	161.9 (6)
C55—Fe1—C13—C14	−157.6 (4)	C15—Fe1—C55—C51	−50.6 (12)
C12—Fe1—C13—C14	118.8 (5)	C52—Fe1—C55—C51	38.1 (4)
C15—Fe1—C13—C14	37.8 (3)	C11—Fe1—C55—C51	−79.8 (5)
C52—Fe1—C13—C14	−54.9 (9)	C13—Fe1—C55—C54	77.9 (5)
C11—Fe1—C13—C14	81.7 (4)	C53—Fe1—C55—C54	−36.9 (5)
C12—C13—C14—C15	0.2 (7)	C51—Fe1—C55—C54	−118.3 (7)
Fe1—C13—C14—C15	−59.7 (4)	C12—Fe1—C55—C54	120.8 (5)
C12—C13—C14—Fe1	60.0 (4)	C14—Fe1—C55—C54	43.7 (8)
C54—Fe1—C14—C15	−162.3 (4)	C15—Fe1—C55—C54	−168.9 (9)
C13—Fe1—C14—C15	118.5 (5)	C52—Fe1—C55—C54	−80.2 (5)
C53—Fe1—C14—C15	−121.4 (4)	C11—Fe1—C55—C54	161.9 (4)

Symmetry code: (i) −x+2, −y, −z+1.

(II) ;

Crystal data

[Fe(C5H5)(C20H17BN4)]PF6·0.5C2H3N	Z = 4
Mr = 610.62	F(000) = 1244
Triclinic, P1	Dx = 1.534 Mg m^−3
a = 8.011 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.630 (1) Å	Cell parameters from 7688 reflections
c = 20.384 (1) Å	θ = 1–20°
α = 98.55 (1)°	µ = 0.70 mm^−1
β = 99.47 (1)°	T = 173 K
γ = 92.03 (1)°	Needle, green-brown
V = 2643.8 (4) Å^3	0.30 × 0.05 × 0.05 mm

Data collection

Siemens CCD three-circle diffractometer	9300 independent reflections
Radiation source: fine-focus sealed tube	5307 reflections with I > 2Σ(I)
Graphite monochromator	Rint = 0.098
ω scans	θmax = 25.0°, θmin = 1.0°
Absorption correction: empirical (SADABS; Sheldrick, 1996)	h = −9→9
Tmin = 0.818, Tmax = 0.966	k = −19→19
27291 measured reflections	l = −24→24

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.076	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.138	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0261P)^2 + 2.1697P] where P = (Fo^2 + 2Fc^2)/3
9300 reflections	(Δ/σ)max = 0.010
767 parameters	Δρmax = 0.40 e Å^−3
63 restraints	Δρmin = −0.39 e Å^−3

Special details

Experimental. ;

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
P1	0.8762 (2)	−0.18637 (10)	0.12284 (8)	0.0376 (4)
F1	0.7633 (5)	−0.1250 (2)	0.1604 (2)	0.0822 (14)
F2	1.0233 (5)	−0.1710 (2)	0.18700 (17)	0.0679 (12)
F3	0.7932 (5)	−0.2597 (2)	0.15129 (18)	0.0649 (11)
F4	0.7298 (4)	−0.2017 (2)	0.05819 (16)	0.0530 (10)
F5	0.9598 (5)	−0.1139 (2)	0.09379 (18)	0.0614 (11)
F6	0.9878 (4)	−0.2488 (2)	0.08537 (17)	0.0506 (10)
Fe1	0.32506 (10)	0.69510 (5)	0.81642 (4)	0.0269 (2)
B1	0.2158 (8)	0.8118 (3)	0.9472 (3)	0.0256 (15)
C1	0.0160 (7)	0.8070 (3)	0.9235 (3)	0.0335 (14)
H1A	−0.0397	0.8189	0.9629	0.050*
H1B	−0.0220	0.7522	0.8996	0.050*
H1C	−0.0136	0.8470	0.8933	0.050*
C11	0.3334 (7)	0.7957 (3)	0.8914 (2)	0.0252 (13)
C12	0.2989 (7)	0.8174 (3)	0.8250 (3)	0.0296 (14)
H12	0.2003	0.8421	0.8069	0.036*
C13	0.4354 (7)	0.7959 (3)	0.7909 (3)	0.0304 (14)
H13	0.4446	0.8043	0.7465	0.037*
C14	0.5546 (7)	0.7599 (3)	0.8343 (3)	0.0319 (14)
H14	0.6581	0.7392	0.8243	0.038*
C15	0.4933 (6)	0.7598 (3)	0.8959 (3)	0.0243 (12)
H15	0.5497	0.7391	0.9341	0.029*
N21	0.2747 (5)	0.8971 (2)	0.9970 (2)	0.0247 (10)
C22	0.3397 (6)	0.8878 (3)	1.0610 (2)	0.0232 (12)
C23	0.3912 (7)	0.9538 (3)	1.1106 (3)	0.0313 (14)
H23	0.4376	0.9466	1.1552	0.038*
C24	0.3734 (7)	1.0307 (3)	1.0937 (3)	0.0377 (15)
H24	0.4073	1.0772	1.1270	0.045*
C25	0.3067 (7)	1.0406 (3)	1.0287 (3)	0.0367 (15)
H25	0.2943	1.0936	1.0173	0.044*
C26	0.2583 (7)	0.9727 (3)	0.9804 (3)	0.0319 (14)
H26	0.2133	0.9790	0.9355	0.038*
N31	0.2702 (5)	0.7579 (2)	1.0049 (2)	0.0221 (10)
C32	0.3358 (6)	0.8014 (3)	1.0652 (2)	0.0239 (12)
C33	0.3830 (7)	0.7614 (3)	1.1202 (3)	0.0299 (13)
H33	0.4287	0.7925	1.1627	0.036*
N34	0.3657 (6)	0.6811 (3)	1.1145 (2)	0.0302 (11)
C35	0.3008 (7)	0.6389 (3)	1.0538 (3)	0.0259 (12)
C36	0.2528 (6)	0.6771 (3)	0.9981 (3)	0.0266 (13)
H36	0.2079	0.6458	0.9555	0.032*
N41	0.2243 (7)	0.5100 (3)	0.9844 (2)	0.0460 (14)
C42	0.2754 (7)	0.5491 (3)	1.0479 (3)	0.0303 (13)
C43	0.3003 (8)	0.5105 (3)	1.1034 (3)	0.0405 (16)
H43	0.3380	0.5404	1.1471	0.049*
C44	0.2693 (8)	0.4268 (4)	1.0941 (3)	0.0437 (17)
H44	0.2843	0.3984	1.1316	0.052*
C45	0.2166 (8)	0.3853 (3)	1.0303 (3)	0.0461 (17)
H45	0.1939	0.3279	1.0226	0.055*
C46	0.1974 (9)	0.4294 (4)	0.9776 (3)	0.0539 (19)
H46	0.1626	0.4002	0.9334	0.065*
C51	0.1285 (8)	0.6120 (3)	0.8168 (3)	0.0365 (15)
H51	0.0486	0.6162	0.8467	0.044*
C52	0.2839 (8)	0.5752 (3)	0.8270 (3)	0.0348 (14)
H52	0.3277	0.5507	0.8649	0.042*
C53	0.3637 (8)	0.5809 (3)	0.7706 (3)	0.0363 (15)
H53	0.4699	0.5605	0.7640	0.044*
C54	0.2567 (8)	0.6227 (3)	0.7257 (3)	0.0403 (16)
H54	0.2791	0.6353	0.6839	0.048*
C55	0.1107 (7)	0.6421 (3)	0.7544 (3)	0.0384 (15)
H55	0.0180	0.6701	0.7354	0.046*
Fe1A	0.29546 (11)	0.36110 (5)	0.43447 (4)	0.0362 (2)
B1A	0.1943 (8)	0.2085 (4)	0.5129 (3)	0.0320 (16)
C1A	0.2509 (8)	0.1357 (3)	0.4633 (3)	0.0428 (16)
H1A1	0.2663	0.0879	0.4859	0.064*
H1A2	0.3579	0.1521	0.4502	0.064*
H1A3	0.1633	0.1224	0.4230	0.064*
P1A	0.3785 (3)	−0.00886 (12)	0.66864 (10)	0.0578 (5)
F1A	0.2255 (14)	0.0400 (9)	0.6694 (11)	0.154 (9)	0.574 (15)
F2A	0.4979 (17)	0.0701 (7)	0.7063 (6)	0.085 (4)	0.574 (15)
F3A	0.3690 (18)	−0.0310 (7)	0.7391 (5)	0.083 (4)	0.574 (15)
F4A	0.282 (3)	−0.0892 (9)	0.6359 (7)	0.156 (10)	0.574 (15)
F5A	0.419 (2)	0.0155 (11)	0.6014 (4)	0.147 (7)	0.574 (15)
F6A	0.5522 (13)	−0.0555 (7)	0.6724 (10)	0.136 (6)	0.574 (15)
F1B	0.261 (2)	0.0475 (9)	0.7076 (7)	0.081 (6)	0.426 (15)
F2B	0.487 (3)	0.0688 (9)	0.6670 (16)	0.191 (17)	0.426 (15)
F3B	0.475 (3)	−0.0333 (12)	0.7303 (9)	0.144 (12)	0.426 (15)
F4B	0.242 (2)	−0.0832 (9)	0.6633 (12)	0.114 (8)	0.426 (15)
F5B	0.247 (3)	0.0119 (10)	0.6016 (6)	0.139 (11)	0.426 (15)
F6B	0.459 (3)	−0.0648 (12)	0.6179 (9)	0.156 (11)	0.426 (15)
C11A	0.1596 (7)	0.2925 (3)	0.4884 (3)	0.0296 (13)
C12A	0.0583 (7)	0.3067 (4)	0.4261 (3)	0.0376 (15)
H12A	0.0059	0.2653	0.3907	0.045*
C13A	0.0488 (8)	0.3918 (4)	0.4257 (3)	0.0427 (16)
H13A	−0.0124	0.4166	0.3908	0.051*
C14A	0.1463 (7)	0.4330 (4)	0.4862 (3)	0.0391 (15)
H14A	0.1646	0.4903	0.4987	0.047*
C15A	0.2119 (7)	0.3735 (3)	0.5249 (3)	0.0346 (14)
H15A	0.2801	0.3849	0.5683	0.042*
N21A	0.0364 (6)	0.1774 (3)	0.5437 (2)	0.0351 (12)
C22A	0.0690 (7)	0.1807 (3)	0.6116 (3)	0.0335 (14)
C23A	−0.0488 (8)	0.1528 (3)	0.6470 (3)	0.0413 (16)
H23A	−0.0242	0.1550	0.6945	0.050*
C24A	−0.2035 (8)	0.1215 (4)	0.6100 (4)	0.0493 (18)
H24A	−0.2886	0.1024	0.6323	0.059*
C25A	−0.2359 (9)	0.1178 (4)	0.5416 (4)	0.0500 (17)
H25A	−0.3420	0.0951	0.5166	0.060*
C26A	−0.1144 (8)	0.1470 (4)	0.5091 (3)	0.0438 (16)
H26A	−0.1380	0.1455	0.4617	0.053*
N31A	0.3179 (6)	0.2280 (3)	0.5846 (2)	0.0298 (11)
C32A	0.2423 (7)	0.2136 (3)	0.6365 (3)	0.0307 (14)
C33A	0.3343 (8)	0.2334 (4)	0.7017 (3)	0.0398 (15)
H33A	0.2835	0.2212	0.7382	0.048*
N34A	0.4885 (6)	0.2681 (3)	0.7145 (2)	0.0398 (13)
C35A	0.5593 (7)	0.2835 (3)	0.6616 (3)	0.0307 (14)
C36A	0.4736 (7)	0.2616 (3)	0.5956 (3)	0.0329 (14)
H36A	0.5270	0.2708	0.5589	0.039*
N41A	0.7790 (6)	0.3530 (3)	0.6229 (2)	0.0397 (13)
C42A	0.7280 (7)	0.3277 (3)	0.6764 (3)	0.0344 (14)
C43A	0.8261 (8)	0.3424 (4)	0.7401 (3)	0.0470 (17)
H43A	0.7878	0.3231	0.7770	0.056*
C44A	0.9801 (9)	0.3856 (4)	0.7490 (3)	0.0554 (19)
H44A	1.0496	0.3966	0.7922	0.066*
C45A	1.0324 (8)	0.4127 (4)	0.6945 (3)	0.0512 (18)
H45A	1.1378	0.4429	0.6994	0.061*
C46A	0.9284 (8)	0.3951 (4)	0.6330 (3)	0.0461 (17)
H46A	0.9648	0.4138	0.5955	0.055*
C51A	0.4953 (9)	0.2996 (4)	0.4055 (4)	0.060 (2)
H51A	0.5242	0.2466	0.4138	0.072*
C52A	0.3851 (10)	0.3186 (5)	0.3490 (4)	0.068 (2)
H52A	0.3266	0.2801	0.3126	0.081*
C53A	0.3766 (9)	0.4022 (5)	0.3552 (3)	0.060 (2)
H53A	0.3115	0.4309	0.3240	0.072*
C54A	0.4806 (8)	0.4372 (4)	0.4156 (3)	0.0530 (18)
H54A	0.4983	0.4939	0.4321	0.064*
C55A	0.5548 (8)	0.3744 (5)	0.4478 (3)	0.0537 (18)
H55A	0.6300	0.3809	0.4897	0.064*
N1	0.8618 (9)	0.8301 (4)	0.7497 (4)	0.087 (2)
C2	0.8844 (9)	0.8976 (5)	0.7471 (4)	0.058 (2)
C3	0.9114 (11)	0.9821 (4)	0.7446 (5)	0.106 (3)
H3A	0.8055	1.0055	0.7268	0.160*
H3B	0.9570	1.0121	0.7895	0.160*
H3C	0.9934	0.9886	0.7151	0.160*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.0415 (11)	0.0425 (10)	0.0291 (9)	0.0037 (8)	0.0087 (8)	0.0033 (7)
F1	0.081 (3)	0.073 (3)	0.088 (3)	0.019 (2)	0.031 (3)	−0.026 (2)
F2	0.083 (3)	0.071 (3)	0.039 (2)	0.003 (2)	−0.013 (2)	0.000 (2)
F3	0.077 (3)	0.072 (3)	0.055 (2)	−0.005 (2)	0.030 (2)	0.022 (2)
F4	0.040 (2)	0.064 (2)	0.051 (2)	−0.0021 (19)	−0.0034 (18)	0.0108 (19)
F5	0.064 (3)	0.053 (2)	0.065 (3)	−0.016 (2)	0.001 (2)	0.019 (2)
F6	0.038 (2)	0.055 (2)	0.054 (2)	0.0016 (18)	0.0126 (18)	−0.0104 (18)
Fe1	0.0299 (5)	0.0267 (5)	0.0229 (4)	−0.0030 (4)	0.0039 (4)	0.0016 (3)
B1	0.036 (4)	0.014 (3)	0.026 (3)	0.000 (3)	0.004 (3)	0.004 (3)
C1	0.036 (4)	0.032 (3)	0.035 (3)	0.006 (3)	0.010 (3)	0.009 (3)
C11	0.031 (3)	0.017 (3)	0.025 (3)	−0.002 (2)	0.001 (3)	0.000 (2)
C12	0.034 (4)	0.023 (3)	0.031 (3)	0.004 (3)	−0.002 (3)	0.008 (3)
C13	0.041 (4)	0.028 (3)	0.028 (3)	−0.002 (3)	0.016 (3)	0.008 (3)
C14	0.029 (4)	0.032 (3)	0.035 (3)	−0.001 (3)	0.009 (3)	0.004 (3)
C15	0.022 (3)	0.016 (3)	0.032 (3)	−0.008 (2)	0.000 (3)	0.002 (2)
N21	0.028 (3)	0.020 (2)	0.027 (3)	0.005 (2)	0.005 (2)	0.004 (2)
C22	0.023 (3)	0.023 (3)	0.024 (3)	0.000 (2)	0.005 (2)	0.006 (2)
C23	0.029 (4)	0.030 (3)	0.032 (3)	−0.003 (3)	0.004 (3)	−0.002 (3)
C24	0.035 (4)	0.028 (3)	0.047 (4)	−0.006 (3)	0.009 (3)	−0.006 (3)
C25	0.037 (4)	0.018 (3)	0.055 (4)	−0.001 (3)	0.011 (3)	0.005 (3)
C26	0.029 (3)	0.030 (3)	0.042 (4)	0.005 (3)	0.011 (3)	0.013 (3)
N31	0.022 (3)	0.021 (2)	0.023 (2)	0.001 (2)	0.004 (2)	0.0037 (19)
C32	0.024 (3)	0.024 (3)	0.024 (3)	−0.001 (2)	0.006 (2)	0.003 (2)
C33	0.035 (4)	0.023 (3)	0.028 (3)	−0.002 (3)	0.001 (3)	−0.001 (2)
N34	0.035 (3)	0.027 (3)	0.026 (3)	−0.001 (2)	−0.001 (2)	0.003 (2)
C35	0.025 (3)	0.024 (3)	0.029 (3)	0.001 (2)	0.006 (3)	0.005 (2)
C36	0.027 (3)	0.024 (3)	0.029 (3)	0.001 (3)	0.005 (3)	0.003 (2)
N41	0.074 (4)	0.026 (3)	0.037 (3)	−0.001 (3)	0.005 (3)	0.006 (2)
C42	0.029 (3)	0.028 (3)	0.033 (3)	0.001 (3)	0.002 (3)	0.004 (3)
C43	0.053 (4)	0.030 (4)	0.038 (4)	0.003 (3)	0.000 (3)	0.012 (3)
C44	0.049 (4)	0.036 (4)	0.050 (4)	0.004 (3)	0.001 (3)	0.027 (3)
C45	0.058 (5)	0.018 (3)	0.061 (5)	0.000 (3)	0.003 (4)	0.010 (3)
C46	0.080 (6)	0.029 (4)	0.047 (4)	0.000 (4)	0.002 (4)	−0.002 (3)
C51	0.034 (4)	0.037 (4)	0.033 (3)	−0.018 (3)	0.005 (3)	−0.006 (3)
C52	0.047 (4)	0.020 (3)	0.035 (3)	−0.007 (3)	0.005 (3)	0.001 (3)
C53	0.040 (4)	0.025 (3)	0.039 (4)	−0.005 (3)	0.007 (3)	−0.010 (3)
C54	0.043 (4)	0.045 (4)	0.028 (3)	−0.014 (3)	0.003 (3)	−0.006 (3)
C55	0.032 (4)	0.046 (4)	0.032 (3)	−0.009 (3)	−0.006 (3)	0.004 (3)
Fe1A	0.0377 (6)	0.0445 (5)	0.0270 (5)	−0.0009 (4)	0.0111 (4)	0.0021 (4)
B1A	0.023 (4)	0.043 (4)	0.027 (4)	−0.002 (3)	0.002 (3)	−0.004 (3)
C1A	0.046 (4)	0.038 (4)	0.041 (4)	0.004 (3)	0.006 (3)	−0.002 (3)
P1A	0.0700 (15)	0.0556 (13)	0.0524 (12)	0.0069 (11)	0.0233 (11)	0.0087 (10)
F1A	0.046 (7)	0.160 (17)	0.30 (3)	0.050 (9)	0.045 (12)	0.162 (17)
F2A	0.094 (9)	0.069 (7)	0.098 (8)	−0.029 (6)	0.038 (6)	0.014 (5)
F3A	0.146 (12)	0.055 (6)	0.052 (6)	−0.006 (8)	0.019 (7)	0.022 (5)
F4A	0.26 (3)	0.129 (12)	0.041 (8)	−0.072 (13)	−0.045 (10)	−0.014 (7)
F5A	0.119 (12)	0.27 (2)	0.056 (6)	−0.046 (12)	0.003 (7)	0.071 (9)
F6A	0.118 (10)	0.146 (10)	0.151 (15)	0.072 (8)	0.048 (10)	0.005 (11)
F1B	0.097 (12)	0.080 (11)	0.063 (8)	0.018 (8)	0.038 (8)	−0.030 (9)
F2B	0.19 (3)	0.083 (13)	0.38 (4)	0.019 (14)	0.23 (3)	0.08 (2)
F3B	0.18 (3)	0.098 (12)	0.111 (18)	0.010 (16)	−0.104 (17)	0.001 (13)
F4B	0.119 (14)	0.079 (11)	0.13 (2)	−0.034 (9)	−0.020 (13)	0.028 (11)
F5B	0.23 (3)	0.116 (13)	0.057 (9)	0.104 (14)	−0.016 (11)	−0.006 (8)
F6B	0.23 (3)	0.184 (18)	0.103 (14)	0.145 (19)	0.114 (17)	0.062 (14)
C11A	0.023 (3)	0.039 (4)	0.026 (3)	0.001 (3)	0.003 (3)	0.000 (3)
C12A	0.032 (4)	0.052 (4)	0.024 (3)	−0.002 (3)	−0.001 (3)	−0.002 (3)
C13A	0.047 (4)	0.046 (4)	0.038 (4)	0.012 (3)	0.005 (3)	0.015 (3)
C14A	0.039 (4)	0.041 (4)	0.039 (4)	0.001 (3)	0.012 (3)	0.005 (3)
C15A	0.036 (4)	0.044 (4)	0.026 (3)	0.002 (3)	0.011 (3)	0.006 (3)
N21A	0.033 (3)	0.035 (3)	0.036 (3)	−0.002 (2)	0.002 (2)	0.004 (2)
C22A	0.034 (4)	0.028 (3)	0.041 (4)	0.006 (3)	0.010 (3)	0.008 (3)
C23A	0.037 (4)	0.043 (4)	0.045 (4)	−0.001 (3)	0.008 (3)	0.014 (3)
C24A	0.037 (4)	0.045 (4)	0.072 (5)	0.002 (3)	0.019 (4)	0.017 (4)
C25A	0.042 (4)	0.043 (4)	0.062 (5)	−0.004 (3)	0.002 (4)	0.008 (4)
C26A	0.040 (4)	0.042 (4)	0.046 (4)	−0.002 (3)	0.002 (3)	0.004 (3)
N31A	0.029 (3)	0.034 (3)	0.026 (3)	0.000 (2)	0.006 (2)	0.001 (2)
C32A	0.030 (4)	0.031 (3)	0.031 (3)	0.000 (3)	0.007 (3)	0.004 (3)
C33A	0.045 (4)	0.049 (4)	0.027 (3)	−0.004 (3)	0.009 (3)	0.011 (3)
N34A	0.035 (3)	0.053 (3)	0.030 (3)	−0.007 (3)	0.003 (2)	0.006 (2)
C35A	0.031 (4)	0.033 (3)	0.027 (3)	0.000 (3)	0.003 (3)	0.004 (3)
C36A	0.034 (4)	0.035 (3)	0.031 (3)	0.004 (3)	0.009 (3)	0.007 (3)
N41A	0.029 (3)	0.049 (3)	0.042 (3)	−0.001 (3)	0.007 (2)	0.009 (3)
C42A	0.036 (4)	0.033 (3)	0.036 (4)	0.002 (3)	0.011 (3)	0.004 (3)
C43A	0.057 (5)	0.055 (4)	0.023 (3)	−0.021 (4)	−0.001 (3)	0.001 (3)
C44A	0.049 (5)	0.062 (5)	0.046 (4)	−0.016 (4)	−0.006 (4)	0.001 (4)
C45A	0.035 (4)	0.053 (4)	0.064 (5)	−0.015 (3)	0.007 (4)	0.008 (4)
C46A	0.041 (4)	0.049 (4)	0.051 (4)	−0.007 (3)	0.012 (4)	0.012 (3)
C51A	0.056 (5)	0.050 (5)	0.089 (6)	0.009 (4)	0.050 (5)	0.011 (4)
C52A	0.069 (6)	0.092 (7)	0.042 (4)	−0.022 (5)	0.039 (4)	−0.018 (4)
C53A	0.064 (5)	0.084 (6)	0.041 (4)	−0.008 (5)	0.026 (4)	0.022 (4)
C54A	0.047 (5)	0.060 (5)	0.056 (5)	−0.010 (4)	0.027 (4)	0.007 (4)
C55A	0.040 (4)	0.078 (5)	0.046 (4)	0.000 (4)	0.017 (3)	0.011 (4)
N1	0.072 (5)	0.077 (5)	0.101 (6)	−0.014 (4)	−0.016 (4)	0.019 (5)
C2	0.053 (5)	0.055 (5)	0.059 (5)	−0.002 (4)	−0.003 (4)	0.003 (4)
C3	0.096 (8)	0.048 (5)	0.170 (10)	−0.012 (5)	0.028 (7)	−0.001 (6)

Geometric parameters (Å, º)

P1—F1	1.584 (4)	Fe1A—C13A	2.044 (6)
P1—F6	1.586 (3)	Fe1A—C12A	2.045 (6)
P1—F2	1.593 (4)	Fe1A—C15A	2.047 (5)
P1—F5	1.593 (4)	Fe1A—C55A	2.050 (7)
P1—F3	1.596 (4)	Fe1A—C51A	2.051 (6)
P1—F4	1.596 (3)	Fe1A—C11A	2.090 (5)
Fe1—C54	2.032 (5)	B1A—C1A	1.588 (8)
Fe1—C12	2.036 (5)	B1A—C11A	1.572 (8)
Fe1—C13	2.041 (5)	B1A—N21A	1.604 (8)
Fe1—C55	2.042 (6)	B1A—N31A	1.606 (7)
Fe1—C53	2.045 (5)	P1A—F3B	1.483 (11)
Fe1—C14	2.049 (6)	P1A—F1A	1.495 (9)
Fe1—C52	2.059 (5)	P1A—F4A	1.523 (10)
Fe1—C51	2.060 (6)	P1A—F6B	1.526 (10)
Fe1—C15	2.064 (5)	P1A—F2B	1.539 (11)
Fe1—C11	2.083 (5)	P1A—F3A	1.548 (8)
B1—C1	1.590 (8)	P1A—F5A	1.564 (8)
B1—C11	1.592 (8)	P1A—F1B	1.574 (9)
B1—N21	1.622 (7)	P1A—F4B	1.599 (11)
B1—N31	1.598 (7)	P1A—F6A	1.613 (8)
C11—C15	1.427 (7)	P1A—F2A	1.611 (9)
C11—C12	1.436 (7)	P1A—F5B	1.670 (10)
C12—C13	1.418 (7)	C11A—C12A	1.445 (7)
C13—C14	1.404 (7)	C11A—C15A	1.449 (7)
C14—C15	1.422 (7)	C12A—C13A	1.420 (8)
N21—C26	1.354 (6)	C13A—C14A	1.412 (8)
N21—C22	1.357 (6)	C14A—C15A	1.418 (7)
C22—C23	1.377 (7)	N21A—C26A	1.335 (7)
C22—C32	1.452 (7)	N21A—C22A	1.358 (7)
C23—C24	1.379 (7)	C22A—C23A	1.385 (8)
C24—C25	1.380 (8)	C22A—C32A	1.455 (8)
C25—C26	1.381 (7)	C23A—C24A	1.381 (8)
N31—C36	1.331 (6)	C24A—C25A	1.366 (8)
N31—C32	1.343 (6)	C25A—C26A	1.377 (8)
C32—C33	1.393 (7)	N31A—C36A	1.319 (7)
C33—N34	1.325 (6)	N31A—C32A	1.348 (6)
N34—C35	1.341 (6)	C32A—C33A	1.395 (7)
C35—C36	1.388 (7)	C33A—N34A	1.314 (7)
C35—C42	1.485 (7)	N34A—C35A	1.350 (7)
N41—C46	1.333 (7)	C35A—C36A	1.394 (7)
N41—C42	1.351 (7)	C35A—C42A	1.479 (8)
C42—C43	1.371 (7)	N41A—C46A	1.335 (7)
C43—C44	1.383 (8)	N41A—C42A	1.342 (7)
C44—C45	1.370 (8)	C42A—C43A	1.386 (8)
C45—C46	1.379 (8)	C43A—C44A	1.377 (8)
C51—C52	1.406 (8)	C44A—C45A	1.379 (8)
C51—C55	1.423 (7)	C45A—C46A	1.372 (8)
C52—C53	1.417 (7)	C51A—C52A	1.415 (10)
C53—C54	1.424 (8)	C51A—C55A	1.422 (9)
C54—C55	1.417 (8)	C52A—C53A	1.382 (9)
Fe1A—C14A	2.027 (6)	C53A—C54A	1.401 (9)
Fe1A—C52A	2.034 (6)	C54A—C55A	1.413 (9)
Fe1A—C53A	2.035 (6)	N1—C2	1.141 (8)
Fe1A—C54A	2.037 (6)	C2—C3	1.424 (10)
C1—B1—N21	109.5 (4)	C54A—Fe1A—C15A	122.7 (3)
C1—B1—N31	112.0 (4)	C13A—Fe1A—C15A	68.0 (2)
C1—B1—C11	118.5 (5)	C12A—Fe1A—C15A	67.9 (2)
N21—B1—N31	93.4 (4)	C14A—Fe1A—C55A	125.3 (3)
C11—B1—N31	109.8 (4)	C52A—Fe1A—C55A	68.0 (3)
C11—B1—N21	110.9 (4)	C53A—Fe1A—C55A	68.1 (3)
N21—C22—C32	108.4 (4)	C54A—Fe1A—C55A	40.4 (2)
N31—C32—C22	110.1 (4)	C13A—Fe1A—C55A	159.6 (3)
C1A—B1A—N21A	109.5 (5)	C12A—Fe1A—C55A	159.5 (3)
C1A—B1A—N31A	113.5 (5)	C15A—Fe1A—C55A	111.3 (3)
C1A—B1A—C11A	119.6 (5)	C14A—Fe1A—C51A	164.1 (3)
N21A—B1A—N31A	94.1 (4)	C52A—Fe1A—C51A	40.5 (3)
C11A—B1A—N21A	110.2 (5)	C53A—Fe1A—C51A	67.7 (3)
C11A—B1A—N31A	106.8 (5)	C54A—Fe1A—C51A	67.7 (3)
N21A—C22A—C32A	108.7 (5)	C13A—Fe1A—C51A	155.3 (3)
N31A—C32A—C22A	110.0 (5)	C12A—Fe1A—C51A	122.9 (3)
F1—P1—F6	179.2 (2)	C15A—Fe1A—C51A	129.3 (3)
F1—P1—F2	90.4 (2)	C55A—Fe1A—C51A	40.6 (3)
F6—P1—F2	89.8 (2)	C14A—Fe1A—C11A	69.5 (2)
F1—P1—F5	90.8 (2)	C52A—Fe1A—C11A	126.2 (3)
F6—P1—F5	89.9 (2)	C53A—Fe1A—C11A	160.1 (3)
F2—P1—F5	89.4 (2)	C54A—Fe1A—C11A	159.2 (3)
F1—P1—F3	89.8 (2)	C13A—Fe1A—C11A	69.1 (2)
F6—P1—F3	89.4 (2)	C12A—Fe1A—C11A	40.9 (2)
F2—P1—F3	90.8 (2)	C15A—Fe1A—C11A	41.0 (2)
F5—P1—F3	179.3 (2)	C55A—Fe1A—C11A	124.7 (2)
F1—P1—F4	89.9 (2)	C51A—Fe1A—C11A	110.9 (2)
F6—P1—F4	89.95 (19)	F3B—P1A—F1A	122.8 (11)
F2—P1—F4	179.6 (2)	F3B—P1A—F4A	100.6 (11)
F5—P1—F4	90.26 (19)	F1A—P1A—F4A	95.8 (10)
F3—P1—F4	89.5 (2)	F3B—P1A—F6B	97.1 (9)
C54—Fe1—C12	120.3 (2)	F1A—P1A—F6B	138.3 (10)
C54—Fe1—C13	102.3 (2)	F4A—P1A—F6B	62.4 (11)
C12—Fe1—C13	40.7 (2)	F3B—P1A—F2B	98.4 (12)
C54—Fe1—C55	40.7 (2)	F1A—P1A—F2B	89.9 (11)
C12—Fe1—C55	105.7 (2)	F4A—P1A—F2B	152.9 (12)
C13—Fe1—C55	117.5 (2)	F6B—P1A—F2B	96.4 (10)
C54—Fe1—C53	40.9 (2)	F3B—P1A—F3A	34.4 (9)
C12—Fe1—C53	157.1 (2)	F1A—P1A—F3A	92.0 (8)
C13—Fe1—C53	120.7 (2)	F4A—P1A—F3A	90.0 (7)
C55—Fe1—C53	68.4 (2)	F6B—P1A—F3A	120.9 (8)
C54—Fe1—C14	117.6 (2)	F2B—P1A—F3A	116.3 (13)
C12—Fe1—C14	67.9 (2)	F3B—P1A—F5A	136.9 (11)
C13—Fe1—C14	40.2 (2)	F1A—P1A—F5A	94.7 (8)
C55—Fe1—C14	152.4 (2)	F4A—P1A—F5A	95.4 (7)
C53—Fe1—C14	106.5 (2)	F6B—P1A—F5A	56.3 (8)
C54—Fe1—C52	68.4 (2)	F2B—P1A—F5A	57.7 (11)
C12—Fe1—C52	159.9 (2)	F3A—P1A—F5A	171.0 (7)
C13—Fe1—C52	159.3 (2)	F3B—P1A—F1B	94.5 (10)
C55—Fe1—C52	68.1 (2)	F1A—P1A—F1B	29.1 (8)
C53—Fe1—C52	40.4 (2)	F4A—P1A—F1B	110.1 (11)
C14—Fe1—C52	126.5 (2)	F6B—P1A—F1B	167.1 (10)
C54—Fe1—C51	68.1 (2)	F2B—P1A—F1B	87.3 (9)
C12—Fe1—C51	123.2 (2)	F3A—P1A—F1B	67.5 (8)
C13—Fe1—C51	155.3 (2)	F5A—P1A—F1B	117.0 (9)
C55—Fe1—C51	40.6 (2)	F3B—P1A—F4B	89.9 (10)
C53—Fe1—C51	67.6 (2)	F1A—P1A—F4B	82.7 (11)
C14—Fe1—C51	164.5 (2)	F4A—P1A—F4B	25.1 (10)
C52—Fe1—C51	39.9 (2)	F6B—P1A—F4B	86.0 (10)
C54—Fe1—C15	155.3 (2)	F2B—P1A—F4B	170.9 (12)
C12—Fe1—C15	67.6 (2)	F3A—P1A—F4B	69.2 (9)
C13—Fe1—C15	67.7 (2)	F5A—P1A—F4B	117.6 (9)
C55—Fe1—C15	164.0 (2)	F1B—P1A—F4B	88.6 (10)
C53—Fe1—C15	123.5 (2)	F3B—P1A—F6A	54.7 (9)
C14—Fe1—C15	40.45 (19)	F1A—P1A—F6A	175.2 (9)
C52—Fe1—C15	112.8 (2)	F4A—P1A—F6A	88.8 (9)
C51—Fe1—C15	129.8 (2)	F6B—P1A—F6A	45.6 (7)
C54—Fe1—C11	159.0 (2)	F2B—P1A—F6A	86.7 (10)
C12—Fe1—C11	40.80 (19)	F3A—P1A—F6A	86.6 (6)
C13—Fe1—C11	68.7 (2)	F5A—P1A—F6A	86.2 (7)
C55—Fe1—C11	125.3 (2)	F1B—P1A—F6A	147.2 (8)
C53—Fe1—C11	160.0 (2)	F4B—P1A—F6A	101.1 (10)
C14—Fe1—C11	68.4 (2)	F3B—P1A—F2A	74.1 (10)
C52—Fe1—C11	126.1 (2)	F1A—P1A—F2A	90.2 (8)
C51—Fe1—C11	111.9 (2)	F4A—P1A—F2A	173.6 (10)
C15—Fe1—C11	40.26 (19)	F6B—P1A—F2A	114.2 (12)
C15—C11—C12	105.7 (5)	F2B—P1A—F2A	28.8 (11)
C15—C11—B1	128.7 (5)	F3A—P1A—F2A	87.5 (6)
C12—C11—B1	125.6 (5)	F5A—P1A—F2A	86.4 (6)
C15—C11—Fe1	69.2 (3)	F1B—P1A—F2A	74.3 (9)
C12—C11—Fe1	67.8 (3)	F4B—P1A—F2A	155.3 (9)
B1—C11—Fe1	128.4 (4)	F6A—P1A—F2A	85.2 (7)
C13—C12—C11	109.2 (5)	F3B—P1A—F5B	172.2 (12)
C13—C12—Fe1	69.8 (3)	F1A—P1A—F5B	53.4 (7)
C11—C12—Fe1	71.4 (3)	F4A—P1A—F5B	74.0 (11)
C14—C13—C12	107.9 (5)	F6B—P1A—F5B	85.4 (9)
C14—C13—Fe1	70.2 (3)	F2B—P1A—F5B	88.5 (11)
C12—C13—Fe1	69.4 (3)	F3A—P1A—F5B	138.6 (9)
C13—C14—C15	108.1 (5)	F5A—P1A—F5B	50.2 (7)
C13—C14—Fe1	69.6 (3)	F1B—P1A—F5B	82.3 (6)
C15—C14—Fe1	70.4 (3)	F4B—P1A—F5B	82.9 (10)
C14—C15—C11	109.2 (5)	F6A—P1A—F5B	129.7 (8)
C14—C15—Fe1	69.2 (3)	F2A—P1A—F5B	111.6 (9)
C11—C15—Fe1	70.6 (3)	C12A—C11A—C15A	104.3 (5)
C26—N21—C22	120.0 (5)	C12A—C11A—B1A	127.7 (5)
C26—N21—B1	126.1 (4)	C15A—C11A—B1A	127.8 (5)
C22—N21—B1	113.8 (4)	C12A—C11A—Fe1A	67.9 (3)
N21—C22—C23	121.8 (5)	C15A—C11A—Fe1A	67.9 (3)
C23—C22—C32	129.8 (5)	B1A—C11A—Fe1A	130.9 (4)
C22—C23—C24	118.0 (5)	C13A—C12A—C11A	109.9 (5)
C23—C24—C25	120.6 (5)	C13A—C12A—Fe1A	69.7 (4)
C24—C25—C26	119.4 (5)	C11A—C12A—Fe1A	71.2 (3)
N21—C26—C25	120.2 (5)	C14A—C13A—C12A	108.0 (5)
C36—N31—C32	119.8 (4)	C14A—C13A—Fe1A	69.0 (3)
C36—N31—B1	126.0 (4)	C12A—C13A—Fe1A	69.7 (3)
C32—N31—B1	114.2 (4)	C13A—C14A—C15A	107.9 (5)
N31—C32—C33	119.6 (5)	C13A—C14A—Fe1A	70.4 (3)
C33—C32—C22	130.2 (5)	C15A—C14A—Fe1A	70.4 (3)
N34—C33—C32	121.5 (5)	C14A—C15A—C11A	109.9 (5)
C33—N34—C35	117.8 (4)	C14A—C15A—Fe1A	68.9 (3)
N34—C35—C36	122.0 (5)	C11A—C15A—Fe1A	71.1 (3)
N34—C35—C42	117.8 (5)	C26A—N21A—C22A	119.6 (5)
C36—C35—C42	120.2 (5)	C26A—N21A—B1A	126.5 (5)
N31—C36—C35	119.3 (5)	C22A—N21A—B1A	113.8 (5)
C46—N41—C42	116.0 (5)	N21A—C22A—C23A	122.3 (6)
N41—C42—C43	123.7 (5)	C23A—C22A—C32A	128.9 (6)
N41—C42—C35	114.5 (5)	C24A—C23A—C22A	116.8 (6)
C43—C42—C35	121.8 (5)	C25A—C24A—C23A	120.8 (6)
C42—C43—C44	118.3 (6)	C24A—C25A—C26A	119.8 (6)
C45—C44—C43	119.4 (5)	N21A—C26A—C25A	120.5 (6)
C44—C45—C46	118.0 (5)	C36A—N31A—C32A	120.5 (5)
N41—C46—C45	124.5 (6)	C36A—N31A—B1A	125.9 (5)
C52—C51—C55	108.6 (5)	C32A—N31A—B1A	113.4 (5)
C52—C51—Fe1	70.0 (3)	N31A—C32A—C33A	118.3 (5)
C55—C51—Fe1	69.1 (3)	C33A—C32A—C22A	131.7 (5)
C51—C52—C53	108.0 (5)	N34A—C33A—C32A	122.7 (5)
C51—C52—Fe1	70.1 (3)	C33A—N34A—C35A	117.6 (5)
C53—C52—Fe1	69.3 (3)	N34A—C35A—C36A	121.2 (5)
C52—C53—C54	108.0 (5)	N34A—C35A—C42A	117.4 (5)
C52—C53—Fe1	70.3 (3)	C36A—C35A—C42A	121.3 (5)
C54—C53—Fe1	69.1 (3)	N31A—C36A—C35A	119.6 (5)
C55—C54—C53	107.9 (5)	C46A—N41A—C42A	117.8 (5)
C55—C54—Fe1	70.0 (3)	N41A—C42A—C43A	122.4 (6)
C53—C54—Fe1	70.0 (3)	N41A—C42A—C35A	114.5 (5)
C54—C55—C51	107.5 (5)	C43A—C42A—C35A	123.1 (5)
C54—C55—Fe1	69.3 (3)	C44A—C43A—C42A	118.7 (6)
C51—C55—Fe1	70.3 (3)	C43A—C44A—C45A	119.3 (6)
C14A—Fe1A—C52A	152.2 (3)	C46A—C45A—C44A	118.4 (6)
C14A—Fe1A—C53A	117.6 (3)	N41A—C46A—C45A	123.5 (6)
C52A—Fe1A—C53A	39.7 (3)	C52A—C51A—C55A	107.3 (6)
C14A—Fe1A—C54A	106.0 (3)	C52A—C51A—Fe1A	69.1 (4)
C52A—Fe1A—C54A	67.2 (3)	C55A—C51A—Fe1A	69.7 (4)
C53A—Fe1A—C54A	40.2 (3)	C53A—C52A—C51A	109.0 (7)
C14A—Fe1A—C13A	40.6 (2)	C53A—C52A—Fe1A	70.2 (4)
C52A—Fe1A—C13A	118.2 (3)	C51A—C52A—Fe1A	70.4 (4)
C53A—Fe1A—C13A	103.5 (3)	C52A—C53A—C54A	108.1 (7)
C54A—Fe1A—C13A	121.4 (3)	C52A—C53A—Fe1A	70.1 (4)
C14A—Fe1A—C12A	68.5 (2)	C54A—C53A—Fe1A	70.0 (4)
C52A—Fe1A—C12A	107.2 (3)	C53A—C54A—C55A	108.8 (6)
C53A—Fe1A—C12A	121.9 (3)	C53A—C54A—Fe1A	69.8 (4)
C54A—Fe1A—C12A	158.0 (3)	C55A—C54A—Fe1A	70.3 (4)
C13A—Fe1A—C12A	40.7 (2)	C54A—C55A—C51A	106.9 (6)
C14A—Fe1A—C15A	40.7 (2)	C54A—C55A—Fe1A	69.3 (4)
C52A—Fe1A—C15A	165.1 (3)	C51A—C55A—Fe1A	69.7 (4)
C53A—Fe1A—C15A	154.9 (3)	N1—C2—C3	179.1 (10)
C1—B1—C11—C15	−147.7 (5)	C1A—B1A—C11A—C12A	48.1 (8)
N31—B1—C11—C15	−17.4 (7)	N21A—B1A—C11A—C12A	−80.1 (7)
N21—B1—C11—C15	84.5 (6)	N31A—B1A—C11A—C12A	178.8 (5)
C1—B1—C11—C12	33.9 (7)	C1A—B1A—C11A—C15A	−136.6 (6)
N31—B1—C11—C12	164.3 (5)	N21A—B1A—C11A—C15A	95.1 (6)
N21—B1—C11—C12	−93.9 (6)	N31A—B1A—C11A—C15A	−6.0 (8)
C1—B1—C11—Fe1	−54.7 (6)	C1A—B1A—C11A—Fe1A	−44.2 (8)
N31—B1—C11—Fe1	75.7 (6)	N21A—B1A—C11A—Fe1A	−172.4 (4)
N21—B1—C11—Fe1	177.5 (3)	N31A—B1A—C11A—Fe1A	86.5 (5)
C54—Fe1—C11—C15	−147.9 (6)	C14A—Fe1A—C11A—C12A	80.4 (3)
C12—Fe1—C11—C15	−117.8 (4)	C52A—Fe1A—C11A—C12A	−73.4 (5)
C13—Fe1—C11—C15	−80.3 (3)	C53A—Fe1A—C11A—C12A	−34.6 (9)
C55—Fe1—C11—C15	170.4 (3)	C54A—Fe1A—C11A—C12A	161.5 (7)
C53—Fe1—C11—C15	41.8 (8)	C13A—Fe1A—C11A—C12A	36.9 (3)
C14—Fe1—C11—C15	−37.0 (3)	C15A—Fe1A—C11A—C12A	116.9 (5)
C52—Fe1—C11—C15	83.2 (4)	C55A—Fe1A—C11A—C12A	−160.2 (4)
C51—Fe1—C11—C15	126.3 (3)	C51A—Fe1A—C11A—C12A	−116.6 (4)
C54—Fe1—C11—C12	−30.1 (8)	C14A—Fe1A—C11A—C15A	−36.5 (3)
C13—Fe1—C11—C12	37.5 (3)	C52A—Fe1A—C11A—C15A	169.7 (4)
C55—Fe1—C11—C12	−71.8 (4)	C53A—Fe1A—C11A—C15A	−151.5 (8)
C53—Fe1—C11—C12	159.6 (6)	C54A—Fe1A—C11A—C15A	44.5 (8)
C14—Fe1—C11—C12	80.8 (3)	C13A—Fe1A—C11A—C15A	−80.1 (3)
C52—Fe1—C11—C12	−159.0 (3)	C12A—Fe1A—C11A—C15A	−116.9 (5)
C51—Fe1—C11—C12	−115.9 (3)	C55A—Fe1A—C11A—C15A	82.9 (4)
C15—Fe1—C11—C12	117.8 (4)	C51A—Fe1A—C11A—C15A	126.4 (4)
C54—Fe1—C11—B1	88.6 (7)	C14A—Fe1A—C11A—B1A	−158.2 (6)
C12—Fe1—C11—B1	118.7 (6)	C52A—Fe1A—C11A—B1A	48.0 (6)
C13—Fe1—C11—B1	156.2 (5)	C53A—Fe1A—C11A—B1A	86.9 (9)
C55—Fe1—C11—B1	46.9 (5)	C54A—Fe1A—C11A—B1A	−77.1 (9)
C53—Fe1—C11—B1	−81.7 (8)	C13A—Fe1A—C11A—B1A	158.3 (6)
C14—Fe1—C11—B1	−160.5 (5)	C12A—Fe1A—C11A—B1A	121.4 (6)
C52—Fe1—C11—B1	−40.3 (6)	C15A—Fe1A—C11A—B1A	−121.6 (6)
C51—Fe1—C11—B1	2.8 (5)	C55A—Fe1A—C11A—B1A	−38.7 (6)
C15—Fe1—C11—B1	−123.5 (6)	C51A—Fe1A—C11A—B1A	4.8 (6)
C15—C11—C12—C13	−0.7 (6)	C15A—C11A—C12A—C13A	−0.6 (6)
B1—C11—C12—C13	178.0 (5)	B1A—C11A—C12A—C13A	175.5 (5)
Fe1—C11—C12—C13	−59.8 (4)	Fe1A—C11A—C12A—C13A	−59.1 (4)
C15—C11—C12—Fe1	59.1 (3)	C15A—C11A—C12A—Fe1A	58.5 (4)
B1—C11—C12—Fe1	−122.2 (5)	B1A—C11A—C12A—Fe1A	−125.4 (6)
C54—Fe1—C12—C13	−72.5 (4)	C14A—Fe1A—C12A—C13A	37.5 (3)
C55—Fe1—C12—C13	−114.1 (3)	C52A—Fe1A—C12A—C13A	−113.4 (4)
C53—Fe1—C12—C13	−42.6 (7)	C53A—Fe1A—C12A—C13A	−72.5 (4)
C14—Fe1—C12—C13	37.5 (3)	C54A—Fe1A—C12A—C13A	−41.9 (8)
C52—Fe1—C12—C13	176.8 (6)	C15A—Fe1A—C12A—C13A	81.5 (4)
C51—Fe1—C12—C13	−154.8 (3)	C55A—Fe1A—C12A—C13A	173.4 (6)
C15—Fe1—C12—C13	81.4 (3)	C51A—Fe1A—C12A—C13A	−155.1 (4)
C11—Fe1—C12—C13	119.5 (5)	C11A—Fe1A—C12A—C13A	120.6 (5)
C54—Fe1—C12—C11	168.0 (3)	C14A—Fe1A—C12A—C11A	−83.2 (3)
C13—Fe1—C12—C11	−119.5 (5)	C52A—Fe1A—C12A—C11A	126.0 (4)
C55—Fe1—C12—C11	126.4 (3)	C53A—Fe1A—C12A—C11A	166.9 (4)
C53—Fe1—C12—C11	−162.2 (5)	C54A—Fe1A—C12A—C11A	−162.5 (6)
C14—Fe1—C12—C11	−82.0 (3)	C13A—Fe1A—C12A—C11A	−120.6 (5)
C52—Fe1—C12—C11	57.3 (8)	C15A—Fe1A—C12A—C11A	−39.1 (3)
C51—Fe1—C12—C11	85.7 (4)	C55A—Fe1A—C12A—C11A	52.8 (8)
C15—Fe1—C12—C11	−38.2 (3)	C51A—Fe1A—C12A—C11A	84.3 (4)
C11—C12—C13—C14	0.9 (6)	C11A—C12A—C13A—C14A	1.5 (7)
Fe1—C12—C13—C14	−59.9 (4)	Fe1A—C12A—C13A—C14A	−58.6 (4)
C11—C12—C13—Fe1	60.8 (4)	C11A—C12A—C13A—Fe1A	60.1 (4)
C54—Fe1—C13—C14	−118.5 (3)	C52A—Fe1A—C13A—C14A	−156.6 (4)
C12—Fe1—C13—C14	119.0 (4)	C53A—Fe1A—C13A—C14A	−116.8 (4)
C55—Fe1—C13—C14	−158.9 (3)	C54A—Fe1A—C13A—C14A	−77.5 (4)
C53—Fe1—C13—C14	−78.9 (4)	C12A—Fe1A—C13A—C14A	119.6 (5)
C52—Fe1—C13—C14	−58.0 (7)	C15A—Fe1A—C13A—C14A	38.3 (3)
C51—Fe1—C13—C14	177.7 (5)	C55A—Fe1A—C13A—C14A	−53.8 (8)
C15—Fe1—C13—C14	37.8 (3)	C51A—Fe1A—C13A—C14A	177.3 (6)
C11—Fe1—C13—C14	81.3 (3)	C11A—Fe1A—C13A—C14A	82.5 (4)
C54—Fe1—C13—C12	122.6 (3)	C14A—Fe1A—C13A—C12A	−119.6 (5)
C55—Fe1—C13—C12	82.1 (4)	C52A—Fe1A—C13A—C12A	83.8 (4)
C53—Fe1—C13—C12	162.1 (3)	C53A—Fe1A—C13A—C12A	123.6 (4)
C14—Fe1—C13—C12	−119.0 (5)	C54A—Fe1A—C13A—C12A	162.9 (3)
C52—Fe1—C13—C12	−176.9 (6)	C15A—Fe1A—C13A—C12A	−81.3 (3)
C51—Fe1—C13—C12	58.7 (6)	C55A—Fe1A—C13A—C12A	−173.4 (6)
C15—Fe1—C13—C12	−81.1 (3)	C51A—Fe1A—C13A—C12A	57.7 (7)
C11—Fe1—C13—C12	−37.6 (3)	C11A—Fe1A—C13A—C12A	−37.1 (3)
C12—C13—C14—C15	−0.7 (6)	C12A—C13A—C14A—C15A	−1.7 (7)
Fe1—C13—C14—C15	−60.1 (4)	Fe1A—C13A—C14A—C15A	−60.7 (4)
C12—C13—C14—Fe1	59.4 (4)	C12A—C13A—C14A—Fe1A	59.0 (4)
C54—Fe1—C14—C13	75.7 (4)	C52A—Fe1A—C14A—C13A	48.7 (7)
C12—Fe1—C14—C13	−38.0 (3)	C53A—Fe1A—C14A—C13A	78.2 (4)
C55—Fe1—C14—C13	43.7 (6)	C54A—Fe1A—C14A—C13A	120.0 (4)
C53—Fe1—C14—C13	118.4 (3)	C12A—Fe1A—C14A—C13A	−37.5 (3)
C52—Fe1—C14—C13	158.2 (3)	C15A—Fe1A—C14A—C13A	−118.2 (5)
C51—Fe1—C14—C13	−176.4 (7)	C55A—Fe1A—C14A—C13A	159.9 (4)
C15—Fe1—C14—C13	−118.9 (4)	C51A—Fe1A—C14A—C13A	−175.8 (9)
C11—Fe1—C14—C13	−82.1 (3)	C11A—Fe1A—C14A—C13A	−81.4 (4)
C54—Fe1—C14—C15	−165.4 (3)	C52A—Fe1A—C14A—C15A	166.9 (6)
C12—Fe1—C14—C15	80.9 (3)	C53A—Fe1A—C14A—C15A	−163.6 (4)
C13—Fe1—C14—C15	118.9 (4)	C54A—Fe1A—C14A—C15A	−121.8 (4)
C55—Fe1—C14—C15	162.6 (4)	C13A—Fe1A—C14A—C15A	118.2 (5)
C53—Fe1—C14—C15	−122.7 (3)	C12A—Fe1A—C14A—C15A	80.7 (4)
C52—Fe1—C14—C15	−82.9 (4)	C55A—Fe1A—C14A—C15A	−81.9 (4)
C51—Fe1—C14—C15	−57.4 (9)	C51A—Fe1A—C14A—C15A	−57.6 (11)
C11—Fe1—C14—C15	36.8 (3)	C11A—Fe1A—C14A—C15A	36.8 (3)
C13—C14—C15—C11	0.2 (6)	C13A—C14A—C15A—C11A	1.3 (6)
Fe1—C14—C15—C11	−59.4 (4)	Fe1A—C14A—C15A—C11A	−59.4 (4)
C13—C14—C15—Fe1	59.6 (4)	C13A—C14A—C15A—Fe1A	60.7 (4)
C12—C11—C15—C14	0.3 (6)	C12A—C11A—C15A—C14A	−0.4 (6)
B1—C11—C15—C14	−178.3 (5)	B1A—C11A—C15A—C14A	−176.6 (5)
Fe1—C11—C15—C14	58.6 (4)	Fe1A—C11A—C15A—C14A	58.0 (4)
C12—C11—C15—Fe1	−58.3 (3)	C12A—C11A—C15A—Fe1A	−58.5 (4)
B1—C11—C15—Fe1	123.1 (5)	B1A—C11A—C15A—Fe1A	125.4 (6)
C54—Fe1—C15—C14	32.5 (7)	C52A—Fe1A—C15A—C14A	−155.7 (10)
C12—Fe1—C15—C14	−81.8 (3)	C53A—Fe1A—C15A—C14A	36.3 (8)
C13—Fe1—C15—C14	−37.6 (3)	C54A—Fe1A—C15A—C14A	75.9 (4)
C55—Fe1—C15—C14	−149.9 (7)	C13A—Fe1A—C15A—C14A	−38.2 (3)
C53—Fe1—C15—C14	75.5 (4)	C12A—Fe1A—C15A—C14A	−82.2 (4)
C52—Fe1—C15—C14	120.0 (3)	C55A—Fe1A—C15A—C14A	119.9 (4)
C51—Fe1—C15—C14	162.9 (3)	C51A—Fe1A—C15A—C14A	162.6 (4)
C11—Fe1—C15—C14	−120.4 (4)	C11A—Fe1A—C15A—C14A	−121.3 (5)
C54—Fe1—C15—C11	152.9 (5)	C14A—Fe1A—C15A—C11A	121.3 (5)
C12—Fe1—C15—C11	38.7 (3)	C52A—Fe1A—C15A—C11A	−34.4 (12)
C13—Fe1—C15—C11	82.8 (3)	C53A—Fe1A—C15A—C11A	157.5 (6)
C55—Fe1—C15—C11	−29.5 (9)	C54A—Fe1A—C15A—C11A	−162.8 (4)
C53—Fe1—C15—C11	−164.1 (3)	C13A—Fe1A—C15A—C11A	83.1 (4)
C14—Fe1—C15—C11	120.4 (4)	C12A—Fe1A—C15A—C11A	39.0 (3)
C52—Fe1—C15—C11	−119.5 (3)	C55A—Fe1A—C15A—C11A	−118.9 (4)
C51—Fe1—C15—C11	−76.6 (4)	C51A—Fe1A—C15A—C11A	−76.1 (4)
C1—B1—N21—C26	−62.7 (6)	C11A—B1A—N21A—C26A	73.7 (7)
C11—B1—N21—C26	69.9 (6)	C1A—B1A—N21A—C26A	−59.9 (7)
N31—B1—N21—C26	−177.4 (4)	N31A—B1A—N21A—C26A	−176.7 (5)
C1—B1—N21—C22	114.8 (5)	C11A—B1A—N21A—C22A	−109.2 (5)
C11—B1—N21—C22	−112.7 (5)	C1A—B1A—N21A—C22A	117.2 (5)
N31—B1—N21—C22	0.0 (5)	N31A—B1A—N21A—C22A	0.5 (5)
C26—N21—C22—C23	−0.3 (8)	C26A—N21A—C22A—C23A	0.5 (8)
B1—N21—C22—C23	−177.9 (5)	B1A—N21A—C22A—C23A	−176.8 (5)
C26—N21—C22—C32	177.5 (4)	C26A—N21A—C22A—C32A	178.2 (5)
B1—N21—C22—C32	−0.1 (6)	B1A—N21A—C22A—C32A	0.9 (6)
N21—C22—C23—C24	0.6 (8)	N21A—C22A—C23A—C24A	−0.5 (8)
C32—C22—C23—C24	−176.6 (5)	C32A—C22A—C23A—C24A	−177.6 (5)
C22—C23—C24—C25	−0.4 (8)	C22A—C23A—C24A—C25A	0.9 (9)
C23—C24—C25—C26	−0.2 (9)	C23A—C24A—C25A—C26A	−1.4 (10)
C22—N21—C26—C25	−0.3 (8)	C22A—N21A—C26A—C25A	−1.0 (8)
B1—N21—C26—C25	176.9 (5)	B1A—N21A—C26A—C25A	176.0 (5)
C24—C25—C26—N21	0.6 (8)	C24A—C25A—C26A—N21A	1.4 (9)
C1—B1—N31—C36	66.2 (6)	C11A—B1A—N31A—C36A	−63.2 (6)
C11—B1—N31—C36	−67.6 (6)	C1A—B1A—N31A—C36A	70.8 (7)
N21—B1—N31—C36	178.8 (5)	N21A—B1A—N31A—C36A	−175.8 (5)
C1—B1—N31—C32	−112.5 (5)	C11A—B1A—N31A—C32A	110.8 (5)
C11—B1—N31—C32	113.7 (5)	C1A—B1A—N31A—C32A	−115.2 (5)
N21—B1—N31—C32	0.1 (5)	N21A—B1A—N31A—C32A	−1.8 (5)
C36—N31—C32—C33	−0.8 (7)	C36A—N31A—C32A—C33A	−1.6 (8)
B1—N31—C32—C33	178.0 (5)	B1A—N31A—C32A—C33A	−175.9 (5)
C36—N31—C32—C22	−178.9 (4)	C36A—N31A—C32A—C22A	176.8 (5)
B1—N31—C32—C22	−0.2 (6)	B1A—N31A—C32A—C22A	2.5 (6)
N21—C22—C32—N31	0.2 (6)	N21A—C22A—C32A—N31A	−2.1 (6)
C23—C22—C32—N31	177.7 (5)	C23A—C22A—C32A—N31A	175.4 (5)
N21—C22—C32—C33	−177.7 (5)	N21A—C22A—C32A—C33A	176.1 (6)
C23—C22—C32—C33	−0.2 (9)	C23A—C22A—C32A—C33A	−6.5 (10)
N31—C32—C33—N34	0.4 (8)	N31A—C32A—C33A—N34A	2.7 (9)
C22—C32—C33—N34	178.1 (5)	C22A—C32A—C33A—N34A	−175.3 (6)
C32—C33—N34—C35	0.0 (8)	C32A—C33A—N34A—C35A	−1.2 (9)
C33—N34—C35—C36	0.0 (8)	C33A—N34A—C35A—C36A	−1.5 (8)
C33—N34—C35—C42	−177.8 (5)	C33A—N34A—C35A—C42A	175.9 (5)
C32—N31—C36—C35	0.8 (7)	C32A—N31A—C36A—C35A	−1.0 (8)
B1—N31—C36—C35	−177.8 (5)	B1A—N31A—C36A—C35A	172.6 (5)
N34—C35—C36—N31	−0.5 (8)	N34A—C35A—C36A—N31A	2.6 (8)
C42—C35—C36—N31	177.3 (5)	C42A—C35A—C36A—N31A	−174.7 (5)
C46—N41—C42—C43	0.3 (9)	C46A—N41A—C42A—C43A	−1.2 (9)
C46—N41—C42—C35	−178.9 (5)	C46A—N41A—C42A—C35A	178.4 (5)
N34—C35—C42—N41	−174.3 (5)	N34A—C35A—C42A—N41A	−169.4 (5)
C36—C35—C42—N41	7.9 (8)	C36A—C35A—C42A—N41A	8.1 (8)
N34—C35—C42—C43	6.6 (8)	N34A—C35A—C42A—C43A	10.2 (8)
C36—C35—C42—C43	−171.3 (5)	C36A—C35A—C42A—C43A	−172.3 (6)
N41—C42—C43—C44	−0.9 (9)	N41A—C42A—C43A—C44A	0.9 (9)
C35—C42—C43—C44	178.1 (5)	C35A—C42A—C43A—C44A	−178.7 (6)
C42—C43—C44—C45	0.6 (9)	C42A—C43A—C44A—C45A	−0.1 (10)
C43—C44—C45—C46	0.3 (10)	C43A—C44A—C45A—C46A	−0.3 (10)
C42—N41—C46—C45	0.7 (10)	C42A—N41A—C46A—C45A	0.7 (9)
C44—C45—C46—N41	−1.0 (11)	C44A—C45A—C46A—N41A	0.0 (10)
C54—Fe1—C51—C52	82.0 (4)	C14A—Fe1A—C51A—C52A	−149.8 (9)
C12—Fe1—C51—C52	−165.2 (3)	C53A—Fe1A—C51A—C52A	−36.9 (4)
C13—Fe1—C51—C52	153.0 (5)	C54A—Fe1A—C51A—C52A	−80.5 (5)
C55—Fe1—C51—C52	120.2 (5)	C13A—Fe1A—C51A—C52A	36.6 (8)
C53—Fe1—C51—C52	37.7 (3)	C12A—Fe1A—C51A—C52A	77.6 (5)
C14—Fe1—C51—C52	−32.6 (10)	C15A—Fe1A—C51A—C52A	164.8 (4)
C15—Fe1—C51—C52	−78.0 (4)	C55A—Fe1A—C51A—C52A	−118.7 (6)
C11—Fe1—C51—C52	−120.6 (3)	C11A—Fe1A—C51A—C52A	121.8 (4)
C54—Fe1—C51—C55	−38.2 (3)	C14A—Fe1A—C51A—C55A	−31.1 (12)
C12—Fe1—C51—C55	74.6 (4)	C52A—Fe1A—C51A—C55A	118.7 (6)
C13—Fe1—C51—C55	32.8 (7)	C53A—Fe1A—C51A—C55A	81.9 (4)
C53—Fe1—C51—C55	−82.5 (4)	C54A—Fe1A—C51A—C55A	38.2 (4)
C14—Fe1—C51—C55	−152.8 (8)	C13A—Fe1A—C51A—C55A	155.4 (6)
C52—Fe1—C51—C55	−120.2 (5)	C12A—Fe1A—C51A—C55A	−163.6 (4)
C15—Fe1—C51—C55	161.9 (3)	C15A—Fe1A—C51A—C55A	−76.5 (5)
C11—Fe1—C51—C55	119.2 (4)	C11A—Fe1A—C51A—C55A	−119.4 (4)
C55—C51—C52—C53	−0.7 (6)	C55A—C51A—C52A—C53A	0.4 (8)
Fe1—C51—C52—C53	−59.1 (4)	Fe1A—C51A—C52A—C53A	59.8 (5)
C55—C51—C52—Fe1	58.4 (4)	C55A—C51A—C52A—Fe1A	−59.4 (4)
C54—Fe1—C52—C51	−81.3 (4)	C14A—Fe1A—C52A—C53A	43.1 (8)
C12—Fe1—C52—C51	38.3 (8)	C54A—Fe1A—C52A—C53A	−37.8 (4)
C13—Fe1—C52—C51	−147.5 (6)	C13A—Fe1A—C52A—C53A	76.8 (5)
C55—Fe1—C52—C51	−37.3 (3)	C12A—Fe1A—C52A—C53A	119.5 (5)
C53—Fe1—C52—C51	−119.2 (5)	C15A—Fe1A—C52A—C53A	−172.1 (9)
C14—Fe1—C52—C51	169.7 (3)	C55A—Fe1A—C52A—C53A	−81.7 (5)
C15—Fe1—C52—C51	125.4 (3)	C51A—Fe1A—C52A—C53A	−119.7 (7)
C11—Fe1—C52—C51	81.2 (4)	C11A—Fe1A—C52A—C53A	160.5 (4)
C54—Fe1—C52—C53	37.9 (3)	C14A—Fe1A—C52A—C51A	162.8 (5)
C12—Fe1—C52—C53	157.5 (6)	C53A—Fe1A—C52A—C51A	119.7 (7)
C13—Fe1—C52—C53	−28.3 (8)	C54A—Fe1A—C52A—C51A	81.8 (5)
C55—Fe1—C52—C53	81.9 (4)	C13A—Fe1A—C52A—C51A	−163.5 (4)
C14—Fe1—C52—C53	−71.1 (4)	C12A—Fe1A—C52A—C51A	−120.9 (4)
C51—Fe1—C52—C53	119.2 (5)	C15A—Fe1A—C52A—C51A	−52.5 (13)
C15—Fe1—C52—C53	−115.4 (4)	C55A—Fe1A—C52A—C51A	37.9 (4)
C11—Fe1—C52—C53	−159.5 (3)	C11A—Fe1A—C52A—C51A	−79.8 (5)
C51—C52—C53—C54	0.6 (6)	C51A—C52A—C53A—C54A	0.0 (8)
Fe1—C52—C53—C54	−59.0 (4)	Fe1A—C52A—C53A—C54A	59.9 (4)
C51—C52—C53—Fe1	59.6 (4)	C51A—C52A—C53A—Fe1A	−59.9 (5)
C54—Fe1—C53—C52	−119.2 (5)	C14A—Fe1A—C53A—C52A	−158.9 (5)
C12—Fe1—C53—C52	−160.3 (5)	C54A—Fe1A—C53A—C52A	118.9 (7)
C13—Fe1—C53—C52	168.8 (3)	C13A—Fe1A—C53A—C52A	−118.0 (5)
C55—Fe1—C53—C52	−81.2 (4)	C12A—Fe1A—C53A—C52A	−78.3 (5)
C14—Fe1—C53—C52	127.5 (4)	C15A—Fe1A—C53A—C52A	175.2 (6)
C51—Fe1—C53—C52	−37.3 (3)	C55A—Fe1A—C53A—C52A	81.6 (5)
C15—Fe1—C53—C52	86.5 (4)	C51A—Fe1A—C53A—C52A	37.6 (5)
C11—Fe1—C53—C52	55.5 (8)	C11A—Fe1A—C53A—C52A	−52.3 (10)
C12—Fe1—C53—C54	−41.1 (7)	C14A—Fe1A—C53A—C54A	82.1 (5)
C13—Fe1—C53—C54	−72.0 (4)	C52A—Fe1A—C53A—C54A	−118.9 (7)
C55—Fe1—C53—C54	38.0 (3)	C13A—Fe1A—C53A—C54A	123.1 (4)
C14—Fe1—C53—C54	−113.3 (4)	C12A—Fe1A—C53A—C54A	162.8 (4)
C52—Fe1—C53—C54	119.2 (5)	C15A—Fe1A—C53A—C54A	56.3 (8)
C51—Fe1—C53—C54	82.0 (4)	C55A—Fe1A—C53A—C54A	−37.4 (4)
C15—Fe1—C53—C54	−154.2 (3)	C51A—Fe1A—C53A—C54A	−81.3 (5)
C11—Fe1—C53—C54	174.7 (6)	C11A—Fe1A—C53A—C54A	−171.3 (7)
C52—C53—C54—C55	−0.3 (6)	C52A—C53A—C54A—C55A	−0.3 (7)
Fe1—C53—C54—C55	−60.1 (4)	Fe1A—C53A—C54A—C55A	59.6 (4)
C52—C53—C54—Fe1	59.8 (4)	C52A—C53A—C54A—Fe1A	−60.0 (5)
C12—Fe1—C54—C55	−78.6 (4)	C14A—Fe1A—C54A—C53A	−114.1 (5)
C13—Fe1—C54—C55	−118.1 (4)	C52A—Fe1A—C54A—C53A	37.4 (4)
C53—Fe1—C54—C55	118.6 (5)	C13A—Fe1A—C54A—C53A	−72.7 (5)
C14—Fe1—C54—C55	−157.9 (3)	C12A—Fe1A—C54A—C53A	−42.1 (9)
C52—Fe1—C54—C55	81.2 (4)	C15A—Fe1A—C54A—C53A	−155.2 (4)
C51—Fe1—C54—C55	38.1 (3)	C55A—Fe1A—C54A—C53A	119.8 (6)
C15—Fe1—C54—C55	179.0 (5)	C51A—Fe1A—C54A—C53A	81.4 (5)
C11—Fe1—C54—C55	−56.3 (8)	C11A—Fe1A—C54A—C53A	171.6 (6)
C12—Fe1—C54—C53	162.8 (3)	C14A—Fe1A—C54A—C55A	126.2 (4)
C13—Fe1—C54—C53	123.2 (4)	C52A—Fe1A—C54A—C55A	−82.4 (5)
C55—Fe1—C54—C53	−118.6 (5)	C53A—Fe1A—C54A—C55A	−119.8 (6)
C14—Fe1—C54—C53	83.5 (4)	C13A—Fe1A—C54A—C55A	167.5 (4)
C52—Fe1—C54—C53	−37.5 (3)	C12A—Fe1A—C54A—C55A	−161.8 (6)
C51—Fe1—C54—C53	−80.6 (4)	C15A—Fe1A—C54A—C55A	85.0 (4)
C15—Fe1—C54—C53	60.3 (7)	C51A—Fe1A—C54A—C55A	−38.3 (4)
C11—Fe1—C54—C53	−174.9 (5)	C11A—Fe1A—C54A—C55A	51.9 (9)
C53—C54—C55—C51	−0.1 (6)	C53A—C54A—C55A—C51A	0.5 (7)
Fe1—C54—C55—C51	−60.2 (4)	Fe1A—C54A—C55A—C51A	59.9 (4)
C53—C54—C55—Fe1	60.1 (4)	C53A—C54A—C55A—Fe1A	−59.4 (4)
C52—C51—C55—C54	0.5 (6)	C52A—C51A—C55A—C54A	−0.6 (7)
Fe1—C51—C55—C54	59.5 (4)	Fe1A—C51A—C55A—C54A	−59.6 (4)
C52—C51—C55—Fe1	−59.0 (4)	C52A—C51A—C55A—Fe1A	59.1 (4)
C12—Fe1—C55—C54	118.4 (4)	C14A—Fe1A—C55A—C54A	−71.9 (5)
C13—Fe1—C55—C54	76.3 (4)	C52A—Fe1A—C55A—C54A	80.1 (4)
C53—Fe1—C55—C54	−38.2 (3)	C53A—Fe1A—C55A—C54A	37.2 (4)
C14—Fe1—C55—C54	46.2 (7)	C13A—Fe1A—C55A—C54A	−31.9 (9)
C52—Fe1—C55—C54	−81.8 (4)	C12A—Fe1A—C55A—C54A	160.5 (6)
C51—Fe1—C55—C54	−118.5 (5)	C15A—Fe1A—C55A—C54A	−115.8 (4)
C15—Fe1—C55—C54	−178.5 (7)	C51A—Fe1A—C55A—C54A	118.1 (6)
C11—Fe1—C55—C54	158.6 (3)	C11A—Fe1A—C55A—C54A	−160.1 (4)
C54—Fe1—C55—C51	118.5 (5)	C14A—Fe1A—C55A—C51A	170.0 (4)
C12—Fe1—C55—C51	−123.1 (4)	C52A—Fe1A—C55A—C51A	−37.9 (4)
C13—Fe1—C55—C51	−165.2 (3)	C53A—Fe1A—C55A—C51A	−80.9 (5)
C53—Fe1—C55—C51	80.3 (4)	C54A—Fe1A—C55A—C51A	−118.1 (6)
C14—Fe1—C55—C51	164.7 (5)	C13A—Fe1A—C55A—C51A	−150.0 (7)
C52—Fe1—C55—C51	36.7 (3)	C12A—Fe1A—C55A—C51A	42.4 (9)
C15—Fe1—C55—C51	−60.0 (9)	C15A—Fe1A—C55A—C51A	126.1 (4)
C11—Fe1—C55—C51	−82.9 (4)	C11A—Fe1A—C55A—C51A	81.8 (5)