Four (2,2′-bipyrid­yl)(ferrocen­yl)boronium derivatives

Crystal structures are reported for four (2,2′-bipyrid­yl)(ferrocen­yl)boronium derivatives, namely (2,2′-bipyrid­yl)(ethen­yl)(ferrocen­yl)boronium hexa­fluorido­phosphate, [Fe(C₅H₅)(C₁₇H₁₅BN₂)]PF₆, (Ib), (2,2′-bipyrid­yl)(tert-butyl­amino)(ferrocen­yl)boronium bromide, [Fe(C₅H₅)(C₁₉H₂₂BN₃)]Br, (IIa), (2,2′-bipyrid­yl)(ferrocen­yl)(4-meth­oxy­phenyl­amino)­boronium hexa­fluorido­phosphate aceto­nitrile hemisolvate, [Fe(C₅H₅)(C₂₂H₂₀BN₃O)]PF₆·0.5CH₃CN, (IIIb), and 1,1′-bis­[(2,2′-bipyrid­yl)(cyano­meth­yl)boronium]ferrocene bis­(hexa­fluorido­phosphate), [Fe(C₁₇H₁₄BN₃)₂](PF₆)₂, (IVb). The asymmetric unit of (IIIb) contains two independent cations with very similar conformations. The B atom has a distorted tetra­hedral coordination in all four structures. The cyclo­penta­dienyl rings of (Ib), (IIa) and (IIIb) are approximately eclipsed, while a bis­ecting conformation is found for (IVb). The N—H groups of (IIa) and (IIIb) are shielded by the ferrocenyl and tert-butyl or phenyl groups and are therefore not involved in hydrogen bonding. The B—N(amine) bond lengths are shortened by delocalization of π-electrons. In the cations with an amine substituent at boron, the B—N(bipyrid­yl) bonds are 0.035 (3) Å longer than in the cations with a methyl­ene C atom bonded to boron. A similar lengthening of the B—N(bipyrid­yl) bonds is found in a survey of related cations with an oxy group attached to the B atom.

S1. Introduction

Previously, we have reported on the synthesis and properties of ferrocene derivatives bearing up to four (2,2'-bi­pyridyl)­boronium substituents (Ma, Lerner et al., 2002). It was found that the (2,2'-bi­pyridyl)­boronium units behave as reversible two-step redox systems, similar to the related electron-acceptor diquat (Hüning & Wehner, 1989). As shown in Fig. 1, this class of compounds can thus accept or deliver up to nine electrons, i.e. two electrons for each (2,2'-bi­pyridyl)­boronium group and one electron for an Fe²⁺–Fe³⁺ transition (Fabrizi de Biani et al. 1997). Consequently, oligomeric aggregates of these redox-active compounds might be useful in the development of novel electron-storage media. In the course of our investigations, we have prepared a series of complexes, namely (2,2'-bi­pyridyl)(ethenyl)(ferrocenyl)boronium hexafluoridophosphate, (Ib), (2,2'-bi­pyridyl)(tert-butyl­amino)(ferrocenyl)boronium bromide, (IIa), (2,2'-bi­pyridyl)(ferrocenyl)(4-meth­oxy­phenyl­amino)­boronium hexafluoridophosphate aceto­nitrile hemisolvate, (IIIb), and 1,1'-bis­[(2,2'-bi­pyridyl)(cyano­methyl)­boronium]ferrocene bis­(hexafluoridophosphate), (IVb), the crystal structures of which we report here.

S2. Experimental

S2.1. Synthesis and crystallization

The strategies used for the syntheses of the title ferrocene derivatives are shown in Figs. 2 and 3. (2,2'-Bi­pyridyl)­bromo­boronium-substituted ferrocene bromides (A) and (B) were prepared as described by Fabrizi de Biani et al. (1997). (A) was reacted with ethenylmagnesium chloride to give the related ethenyl derivative (Ia). Reactions of (A) with tert-butyl­amine or 4-meth­oxy­aniline gave (IIa) and (IIIa), respectively, and of (B) with aceto­nitrile in the presence of tri­ethyl­amine yielded (IVa). Finally, the bromide salts could be easily transformed into the hexa­fluoro­phosphate salts by treatment with ammonium hexafluoridophosphate.

S2.1.1. Synthesis of (Ia) (Fig. 2)

A solution of ethenylmagnesium chloride (2.50 mmol) in di­ethyl ether (10 ml) was added dropwise with stirring at 195 K to a solution of (A) (1.28 g, 2.50 mmol) in di­chloro­methane (15 ml). The solution was allowed to warm to ambient temperature and stirred for 3 h. After filtration of insoluble material all volatiles were removed in vacuo (yield: 1.07 g, 93%).

S2.1.2. Synthesis of (IIa) and (IIIa) (Fig. 2)

A solution of tert-butyl­amine (0.27 g, 3.71 mmol) or 4-meth­oxy­aniline (0.86 g, 7.0 mmol) in toluene (10 ml) was added dropwise with stirring to a solution of (A) [1.90 g, 3.71 mmol for the synthesis of (IIa); 3.58 g, 7.0 mmol for the synthesis of (IIIa)] and tri­ethyl­amine [0.38 g, 3.71 mmol for the synthesis of (IIa); 0.71 g, 7.0 mmol for the synthesis of (IIIa)] in toluene (10 ml). After filtration of insoluble material, all volatiles were removed in vacuo [yield: 1.42 g (76%) for (IIa); 3.46 g (90%) for (IIIa)]. Alternatively (IIa) and (IIIa) could be synthesized by reactions of di­bromo­borylferrocene with equimolar amounts of tert-butyl­amine or 4-meth­oxy­aniline at 195 K in toluene and subsequent treatment of the reaction mixtures with 2,2'-bi­pyridine. Dark-green–blue crystals of (IIa) suitable for X-ray diffraction were grown from toluene.

S2.1.3. Synthesis of (IVa) (Fig. 3)

Tri­ethyl­amine (1.0 g, 1.1 mmol) and aceto­nitrile (10 ml) were added at ambient temperature to (B) (0.25 g, 0.30 mmol). After filtration of insoluble material, all volatiles were removed in vacuo (yield: 0.21 g, 91%).

S2.1.4. Synthesis of (Ib), (IIIb) and (IVb) (Figs. 2 and 3)

Each of the bromide salts (Ia) (1.07 g, 2.33 mmol), (IIIa) (3.46 g, 6.3 mmol) and (IVa) (0.21 g, 0.28 mmol) was dissolved in water (30 ml) and the clear-purple solution added dropwise at ambient temperature to an equimolar aqueous solution of ammonium hexa­fluoro­phosphate, whereupon the related PF₆ salts precipitated qu­anti­tatively. Deep-purple crystals of (Ib), (IIIb) and (IVb) suitable for X-ray diffraction were grown from aceto­nitrile at ambient temperature [yields: 1.42 g (96%) for (Ib); 3.78 g (97%) for IIIb); 0.23 g (92%) for (IVb)].

S2.2. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 1. C-bound H atoms were positioned geometrically and treated as riding, with C—H = 0.95 Å for aromatic, 0.98 Å for methyl or 0.99 Å for methyl­ene groups, and U_iso(H) = kU_eq(C), where k = 1.5 for methyl H atoms and 1.2 otherwise. The torsion angle about the C—C_methyl bond was refined for each methyl group. The N-bound H atoms were taken from difference Fourier syntheses. Their fractional coordinates were refined and and their displacement parameters set at U_iso(H) = 1.2U_eq(N).

S3. Results and discussion

The structure of (Ib)) is shown in Fig. 4. The B atom has a distorted tetra­hedral coordination, with bond angles between 94.84 (15)° for N1—B1—N2 and 116.45 (18)° for C11—B1—C21. The angle between the planes of the two six-membered rings of the bi­pyridyl group is 5.18 (13)°, but the N1—C5—C6—N2 torsion angle is only 0.9 (2)°. Thus, the bi­pyridyl group is slightly bent. The B atom deviates by 0.062 (3) Å from the N1/C5/C6/N2 plane. The ferrocene group has an eclipsed conformation. The angle between the planes of the two cyclo­penta­dienyl rings is 2.45 (17)°. The B atom deviates by 0.090 (4) Å from the plane lof the C11–C15 cyclo­penta­dienyl ring in a direction away from the Fe atom. The ethenyl plane is almost aligned with the B1—N1 bond [N1—B1—C21—C22 = 7.7 (3)°]. This results in a weak intra­molecular C22—H···N1 contact with a H···N distance of 2.64 Å. The molecules are connected along the a-axis direction by an inter­molecular ferrocene–ferrocene C—H···π contact (Table 2). The donor C—H bond is closer to atom C12 than to the other C atoms of the acceptor ring. The crystal packing also shows several inter­molecular C—H···F contacts. Those with H···F distances shorter than 2.65 Å have been included in Table 2.

The B atom of (IIa) (Fig. 5) also has a distorted tetra­hedral coordination. The bond angles range from 92.6 (2)° for N1—B1—N2 to 118.4 (3)° for N1—B1—N3. The bond lengths at the B atom are reported in Table 3. The B—N(amine) bond of 1.451 (5) Å is slightly longer than the B—N bond length of 1.391 (2) Å observed in H₂B–NH₂ (Sugie et al., 1987) or 1.418 (1) Å in HB(NH₂)₂ (Thorne & Gwinn, 1982). The B—N(bi­pyridyl) bonds of 1.637 (5) and 1.638 (5) Å are slightly shorter than the dative B—N bond of 1.6576 (16) Å in H₃B–NH₃ (Thorne et al., 1983). The angle between the planes of the two six-membered rings of the bi­pyridyl group is 3.9 (2)°. The B atom deviates by 0.119 (8) Å from the best plane through N1/C5/C6/N2. The N—H group is shielded by the ferrocene and tert-butyl groups, and is thus unable to donate a hydrogen bond. The ferrocene group has an eclipsed conformation. The angle between the planes of the two cyclo­penta­dienyl rings is 2.8 (3)°. The molecules are connected along the a-axis direction by a pyridyl–cyclo­penta­dienyl C—H···π contact. The donor C—H bond is not directed to the centroid of the acceptor ring, but approximately points to the C12—C13 bond (Table 4). The crystal packing also shows four weak inter­molecular C—H···Br contacts, with H···Br distances between 2.73 and 3.03 Å (Table 4).

The asymmetric unit of (IIIb) contains two (2,2'-bi­pyridyl)(ferrocenyl)(4-meth­oxy­phenyl­amino)­boronium cations, two PF₆^-1 anions and an aceto­nitrile solvent molecule. The dimensions of both cations are rather similar (Fig. 6). The bond lengths at the B atoms (Table 2) are very similar to those observed for (IIa). The angle between the planes of the two pyridyl rings is 4.24 (6)° for cation A and 2.05 (14)° for cation B. The B atoms deviate by 0.190 (4) and 0.091 (4) Å from the best plane through N1/C5/C6/N2 in cations A and B, respectively. The N—H bonds are shielded by the ferrocene and phenyl groups and are not involved in hydrogen bonding. The ferrocene group of each cation approximately has an eclipsed conformation. The angle between the planes of the two cyclo­penta­dienyl rings is 3.22 (18)° for cation A and 4.85 (16)° for cation B. The crystal packing shows a large number of inter­molecular C—H···F inter­actions. Those with H···F distances shorter than 2.65 Å are reported in Table 5. The shortest contact is 2.26 Å and is approximately 0.40 Å shorter than the van der Waals contact distance (Bondi, 1964). The aceto­nitrile solvent molecule is involved in an aceto­nitrile–fluorine C—H···F contact and a pyridyl–aceto­nitrile C—H···N contact (Table 5).

The Fe atom of (IVb) is positioned at a crystallographic inversion centre. Thus, the asymmetric unit contains half a cation and one PF₆^- anion. The structure of the cation is shown in Fig. 7. The B atom has a distorted tetra­hedral coordination. The bond angles about B1 range from 96.0 (2)° for N1—B1—N2 to 116.2 (2)° for C11—B1—C16. The angle between the two pyridyl planes of the bi­pyridyl group is 3.02 (10)°. The B atom deviates by 0.060 (4) Å from the N1/C5/C6/N2 plane. The ferrocene group has a bis­ecting orientation and the planes of the two five-membered rings are parallel due the 1 symmetry of the cation. The B atom deviates by 0.067 (5) Å from the B-bonded cyclo­penta­dienyl plane in a direction away from the Fe atom. The conformation of the cation is very similar to the conformation observed for the corresponding 1,1'-bis­[(2,2'-bi­pyridyl)­methyl­boronium]ferrocene cation (Fabrizi de Biani et al., 1997). The crystal packing of (IVb) shows an inter­molecular pyridyl–cyano C—H···N inter­action, with a H···N distance of 2.55 Å, and seven inter­molecular C—H···F contacts, with H···F distances between 2.34 and 2.57 Å (Table 6).

The bond lengths involving the B atoms in compounds (Ib), (IIa), (IIIb) and (IVb), and in a number of related (2,2'-bi­pyridyl)(ferrocenyl)boronium compounds, are reported in Table 3. The B—C)ferrocene) distance [average value = 1.592 (10) Å] is rather constant for all compounds. The B—N(bi­pyridyl) distances range from 1.562 (9) to 1.658 (14) Å and thus show a large spread. The smaller values [average value = 1.595 (9) Å] are found for those cations which contain a B—C(methyl­ene) bond. Longer values [average value = 1.631 (16) Å] are found for those cations which contain a B—N(amine) bond. In these cations, the plane of the amine group is almost coplanar with the C(ferrocene)—B—N(amine) plane, the torsion angle C11—B1—N3—C21 is 173.2 (3), -165.5 (2) and 165.7 (2)° for (IIa) and the two independent cations of (IIIb), respectively. Very similar values are found for entries (l), (m) and (n) in Table 3. Thus, the π orbitals of the B and amine N atoms are parallel and this may result in a shortening of the B—N(amine) bond due to delocalization of π-electrons from the N to the B atom. The B—N(amine) bond lengths of 1.451 (5)–1.468 (3) Å are only slightly longer than the value of 1.429 (1) Å reported for borazine (Boese et al., 1994), where each B atom may share π-electrons with two N atoms and evidence for delocalization has been obtained by Benker et al. (2005) from valence bond calculations. Evidence for π bonding in B—N bonds is also found in a crystal structure containing a B—N—B—N—B—N—B helix (Ma, Lerner et al., 2002), where the B—N bond length is found to depend considerably on the torsion angle about this bond. The B—N bond with coplanar B and N atoms has a length of 1.408 (6) Å and should be a delocalized bond, while a B—N bond with an angle of 66° between the planes of the B and N atoms has a length of 1.495 (6) Å and should almost be a single B—N bond. The amine N atoms of entries (m) and (n) in Table 3 are bridging atoms bonded to two B atoms and thus share their π-electrons with both B atoms. The slightly longer B—N(amine) bonds in these cyclic structures may also result from the strained ring system. The delocalization of the π electrons from the N(amine) atom to the B atom in (IIa) and (IIIb) may be responsible for the observed lengthening of the dative B—N(bi­pyridyl) bonds. A similar effect is found for entries (f)–(k) in Table 3, which contain a B—O bond. The B—O—X plane is almost coplanar with the C(ferrocene)—B—O plane. Thus, delocalization of π-electrons may occur for the B—O bond. The reported B—O bond lengths [1.389 (3)–1.434 (4) Å] are near the value of 1.384 (1) Å reported for a boroxine derivative (Haberecht et al., 2005). Consequently, rather long B—N(bi­pyridyl) bonds [average value = 1.621 (9) Å] can be expected also in these compounds.

Related literature

For related literature, see: Benker et al. (2005); Boese et al. (1994); Bondi (1964); Fabrizi de Biani, Gmeinwieser, Herdtweck, Jåkle, Laschi, Wagner & Zanello (1997); Hüning & Wehner (1989); Haberecht et al. (2005); Ma, Lerner, Scholz, Bats, Bolte & Wagner (2002); Sugie et al. (1987); Thorne & Gwinn (1982); Thorne et al. (1983).

Computing details

For all compounds, data collection: SMART (Siemens, 1995); cell refinement: SMART (Siemens, 1995); data reduction: SAINT (Siemens, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures

	Fig. 1. Redox behaviour of ferrocene derivatives bearing (2,2'-bipyridyl)boronium substituents and the structure of the analogous diquat cation.
	Fig. 2. Synthesis of ferrocene derivatives bearing (2,2'-bipyridyl)boronium substituents. Conditions: (i) reaction with CH2═CHMgCl yields (Ia), with triethylamine and H2NtBu yields (IIa), and with triethylamine and H2NC6H4OMe yields (IIIa); (ii) reaction with NH4PF6 yields (Ib) and (IIIb).
	Fig. 3. Synthesis of ferrocene derivatives bearing (2,2'-bipyridyl)boronium substituents. Conditions: (iii) reaction with CH3CN and triethylamine yields (IVa); (iv) reaction with NH4PF6 yields (IVb).
	Fig. 4. The molecular structure of compound (Ib), showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 50% probability level.
	Fig. 5. The molecular structure of compound (IIa), showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 50% probability level.
	Fig. 6. The structure of (a) cation A and (b) cation B of compound (IIIb), showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 50% probability level.
	Fig. 7. The structure of the centrosymmetric cation of compound (IVb), showing the atom-labelling scheme. Unlabelled atoms are related to labelled atoms by an inversion centre at the Fe1 position. Displacement ellipsoids are drawn at the 50% probability level.

(Ib) (2,2'-Bipyridyl)(ethenyl)(ferrocenyl)boronium hexafluoridophosphate

Crystal data

[Fe(C5H5)(C17H15BN2)]PF6	F(000) = 2128
Mr = 524.03	Dx = 1.620 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 305 reflections
a = 12.7421 (11) Å	θ = 3–23°
b = 16.6345 (14) Å	µ = 0.84 mm^−1
c = 20.278 (3) Å	T = 145 K
V = 4298.0 (9) Å^3	Thin plate, dark red
Z = 8	0.50 × 0.50 × 0.04 mm

Data collection

Siemens SMART 1K CCD diffractometer	4914 independent reflections
Radiation source: normal-focus sealed tube	3662 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.049
ω scans	θmax = 27.5°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 2000)	h = −16→16
Tmin = 0.865, Tmax = 0.967	k = −21→20
35927 measured reflections	l = −25→25

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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.086	H-atom parameters constrained
S = 1.01	w = 1/[σ^2(Fo^2) + (0.037P)^2 + 3.3P] where P = (Fo^2 + 2Fc^2)/3
4914 reflections	(Δ/σ)max = 0.001
298 parameters	Δρmax = 0.37 e Å^−3
0 restraints	Δρmin = −0.31 e Å^−3

Special details

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
Fe1	0.02465 (2)	0.547948 (18)	0.181084 (14)	0.02024 (9)
P1	0.60959 (5)	0.24019 (3)	0.43983 (3)	0.02569 (14)
F1	0.49071 (11)	0.24905 (9)	0.41614 (8)	0.0465 (4)
F2	0.72901 (12)	0.22951 (10)	0.46217 (8)	0.0546 (4)
F3	0.61880 (12)	0.15894 (9)	0.39866 (9)	0.0587 (5)
F4	0.64755 (13)	0.29066 (11)	0.37784 (8)	0.0569 (5)
F5	0.60043 (16)	0.32092 (10)	0.47996 (9)	0.0633 (5)
F6	0.57074 (14)	0.18950 (11)	0.50144 (8)	0.0632 (5)
N1	0.13167 (13)	0.38611 (10)	0.32220 (8)	0.0209 (4)
N2	0.12314 (13)	0.49497 (10)	0.39632 (8)	0.0195 (4)
C1	0.12554 (18)	0.33320 (13)	0.27224 (11)	0.0278 (5)
H1A	0.0801	0.3437	0.2361	0.033*
C2	0.18459 (19)	0.26394 (13)	0.27299 (11)	0.0304 (5)
H2A	0.1805	0.2269	0.2374	0.036*
C3	0.25023 (18)	0.24877 (13)	0.32625 (11)	0.0299 (5)
H3A	0.2909	0.2009	0.3274	0.036*
C4	0.25648 (17)	0.30331 (13)	0.37773 (10)	0.0255 (5)
H4A	0.3010	0.2937	0.4145	0.031*
C5	0.19615 (16)	0.37202 (12)	0.37405 (10)	0.0200 (4)
C6	0.19149 (16)	0.43990 (12)	0.41958 (10)	0.0197 (4)
C7	0.24818 (17)	0.45258 (13)	0.47690 (10)	0.0250 (5)
H7A	0.2954	0.4131	0.4932	0.030*
C8	0.23381 (18)	0.52490 (14)	0.50988 (11)	0.0292 (5)
H8A	0.2720	0.5359	0.5491	0.035*
C9	0.16365 (19)	0.58094 (14)	0.48540 (11)	0.0296 (5)
H9A	0.1539	0.6307	0.5076	0.035*
C10	0.10801 (18)	0.56455 (13)	0.42876 (10)	0.0260 (5)
H10A	0.0587	0.6025	0.4125	0.031*
C11	0.09520 (16)	0.52979 (12)	0.27152 (10)	0.0212 (4)
C12	0.16948 (17)	0.52219 (15)	0.21883 (11)	0.0284 (5)
H12A	0.2103	0.4757	0.2097	0.034*
C13	0.17233 (19)	0.59523 (16)	0.18239 (12)	0.0362 (6)
H13A	0.2152	0.6059	0.1451	0.043*
C14	0.1002 (2)	0.64896 (14)	0.21145 (12)	0.0359 (6)
H14A	0.0863	0.7023	0.1972	0.043*
C15	0.05181 (18)	0.60949 (13)	0.26590 (10)	0.0265 (5)
H15A	−0.0004	0.6320	0.2938	0.032*
C16	−0.09358 (19)	0.46634 (14)	0.17102 (11)	0.0319 (5)
H16A	−0.1120	0.4258	0.2019	0.038*
C17	−0.0205 (2)	0.45824 (15)	0.11841 (13)	0.0377 (6)
H17A	0.0187	0.4114	0.1080	0.045*
C18	−0.01661 (19)	0.53257 (15)	0.08429 (11)	0.0324 (5)
H18A	0.0257	0.5442	0.0469	0.039*
C19	−0.08668 (17)	0.58626 (14)	0.11558 (10)	0.0273 (5)
H19A	−0.0998	0.6403	0.1029	0.033*
C20	−0.13392 (17)	0.54548 (14)	0.16918 (10)	0.0267 (5)
H20A	−0.1841	0.5675	0.1988	0.032*
C21	−0.05415 (17)	0.45071 (13)	0.34112 (10)	0.0246 (5)
H21A	−0.0995	0.4960	0.3400	0.029*
C22	−0.0985 (2)	0.38050 (15)	0.35279 (12)	0.0339 (6)
H22A	−0.0568	0.3332	0.3544	0.041*
H22B	−0.1721	0.3772	0.3596	0.041*
B1	0.06756 (19)	0.46772 (14)	0.32863 (11)	0.0203 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01857 (15)	0.02335 (16)	0.01879 (15)	−0.00250 (12)	−0.00295 (12)	−0.00109 (12)
P1	0.0296 (3)	0.0231 (3)	0.0244 (3)	−0.0005 (2)	−0.0035 (2)	0.0000 (2)
F1	0.0290 (8)	0.0424 (9)	0.0680 (11)	0.0082 (7)	−0.0083 (7)	0.0018 (8)
F2	0.0383 (9)	0.0535 (10)	0.0720 (11)	−0.0074 (7)	−0.0248 (8)	0.0130 (9)
F3	0.0405 (9)	0.0451 (9)	0.0906 (13)	0.0056 (8)	0.0000 (9)	−0.0361 (9)
F4	0.0519 (10)	0.0770 (12)	0.0417 (9)	−0.0031 (9)	0.0060 (8)	0.0272 (8)
F5	0.0910 (14)	0.0414 (9)	0.0574 (10)	0.0032 (9)	−0.0101 (10)	−0.0243 (8)
F6	0.0627 (11)	0.0674 (11)	0.0593 (11)	0.0083 (9)	0.0121 (9)	0.0382 (9)
N1	0.0205 (9)	0.0213 (9)	0.0209 (9)	0.0013 (7)	0.0023 (7)	−0.0003 (7)
N2	0.0196 (9)	0.0210 (9)	0.0180 (8)	0.0007 (7)	0.0003 (7)	−0.0003 (7)
C1	0.0294 (12)	0.0297 (12)	0.0241 (11)	0.0002 (10)	0.0017 (9)	−0.0042 (9)
C2	0.0356 (13)	0.0249 (12)	0.0307 (12)	0.0021 (10)	0.0074 (10)	−0.0050 (9)
C3	0.0291 (12)	0.0228 (11)	0.0378 (13)	0.0063 (10)	0.0109 (10)	0.0034 (10)
C4	0.0235 (11)	0.0261 (11)	0.0270 (11)	0.0028 (9)	0.0049 (9)	0.0063 (9)
C5	0.0169 (10)	0.0216 (10)	0.0214 (10)	−0.0023 (8)	0.0049 (8)	0.0027 (8)
C6	0.0187 (10)	0.0213 (11)	0.0192 (10)	−0.0020 (8)	0.0050 (8)	0.0040 (8)
C7	0.0224 (11)	0.0291 (11)	0.0236 (10)	−0.0019 (9)	0.0007 (9)	0.0073 (9)
C8	0.0322 (13)	0.0345 (13)	0.0210 (10)	−0.0043 (10)	−0.0029 (10)	−0.0008 (9)
C9	0.0377 (14)	0.0279 (11)	0.0231 (11)	−0.0004 (10)	0.0029 (10)	−0.0048 (9)
C10	0.0288 (12)	0.0249 (12)	0.0244 (11)	0.0046 (9)	0.0034 (9)	−0.0006 (9)
C11	0.0188 (10)	0.0242 (11)	0.0206 (10)	−0.0034 (8)	−0.0047 (8)	−0.0013 (8)
C12	0.0166 (10)	0.0429 (14)	0.0259 (11)	−0.0030 (10)	−0.0027 (9)	0.0027 (10)
C13	0.0266 (12)	0.0547 (16)	0.0273 (12)	−0.0195 (12)	−0.0055 (10)	0.0082 (11)
C14	0.0476 (15)	0.0280 (12)	0.0319 (12)	−0.0173 (11)	−0.0145 (11)	0.0050 (10)
C15	0.0341 (13)	0.0227 (11)	0.0228 (11)	−0.0053 (10)	−0.0076 (9)	−0.0032 (8)
C16	0.0286 (12)	0.0332 (13)	0.0338 (13)	−0.0122 (10)	−0.0131 (10)	−0.0004 (10)
C17	0.0320 (13)	0.0345 (13)	0.0466 (15)	0.0062 (11)	−0.0141 (12)	−0.0220 (12)
C18	0.0269 (12)	0.0513 (16)	0.0189 (10)	−0.0040 (11)	−0.0009 (9)	−0.0084 (10)
C19	0.0238 (12)	0.0344 (12)	0.0237 (11)	−0.0006 (10)	−0.0068 (9)	0.0026 (9)
C20	0.0176 (10)	0.0388 (13)	0.0236 (11)	−0.0013 (10)	−0.0018 (8)	−0.0025 (10)
C21	0.0215 (11)	0.0281 (11)	0.0242 (10)	0.0042 (10)	0.0011 (8)	−0.0007 (9)
C22	0.0292 (13)	0.0346 (13)	0.0379 (13)	−0.0038 (11)	0.0070 (11)	−0.0039 (11)
B1	0.0213 (12)	0.0204 (12)	0.0191 (11)	0.0015 (9)	−0.0011 (9)	−0.0032 (9)

Geometric parameters (Å, º)

Fe1—C15	2.031 (2)	C7—C8	1.388 (3)
Fe1—C14	2.032 (2)	C7—H7A	0.9500
Fe1—C20	2.035 (2)	C8—C9	1.384 (3)
Fe1—C16	2.038 (2)	C8—H8A	0.9500
Fe1—C13	2.040 (2)	C9—C10	1.377 (3)
Fe1—C17	2.043 (2)	C9—H9A	0.9500
Fe1—C12	2.043 (2)	C10—H10A	0.9500
Fe1—C19	2.045 (2)	C11—C12	1.433 (3)
Fe1—C18	2.048 (2)	C11—C15	1.441 (3)
Fe1—C11	2.065 (2)	C11—B1	1.591 (3)
P1—F5	1.5744 (16)	C12—C13	1.422 (3)
P1—F6	1.5864 (16)	C12—H12A	0.9500
P1—F4	1.5870 (15)	C13—C14	1.411 (4)
P1—F3	1.5929 (15)	C13—H13A	0.9500
P1—F1	1.5960 (15)	C14—C15	1.425 (3)
P1—F2	1.5975 (16)	C14—H14A	0.9500
N1—C1	1.344 (3)	C15—H15A	0.9500
N1—C5	1.355 (3)	C16—C20	1.414 (3)
N1—B1	1.590 (3)	C16—C17	1.422 (4)
N2—C10	1.345 (3)	C16—H16A	0.9500
N2—C6	1.349 (3)	C17—C18	1.418 (4)
N2—B1	1.610 (3)	C17—H17A	0.9500
C1—C2	1.376 (3)	C18—C19	1.413 (3)
C1—H1A	0.9500	C18—H18A	0.9500
C2—C3	1.389 (3)	C19—C20	1.416 (3)
C2—H2A	0.9500	C19—H19A	0.9500
C3—C4	1.385 (3)	C20—H20A	0.9500
C3—H3A	0.9500	C21—C22	1.319 (3)
C4—C5	1.379 (3)	C21—B1	1.597 (3)
C4—H4A	0.9500	C21—H21A	0.9500
C5—C6	1.460 (3)	C22—H22A	0.9500
C6—C7	1.385 (3)	C22—H22B	0.9500
C15—Fe1—C14	41.06 (9)	C6—C7—C8	117.9 (2)
C15—Fe1—C20	106.24 (9)	C6—C7—H7A	121.1
C14—Fe1—C20	121.54 (10)	C8—C7—H7A	121.1
C15—Fe1—C16	123.12 (10)	C9—C8—C7	119.8 (2)
C14—Fe1—C16	158.64 (11)	C9—C8—H8A	120.1
C20—Fe1—C16	40.61 (9)	C7—C8—H8A	120.1
C15—Fe1—C13	68.75 (10)	C10—C9—C8	119.9 (2)
C14—Fe1—C13	40.54 (11)	C10—C9—H9A	120.1
C20—Fe1—C13	157.70 (10)	C8—C9—H9A	120.1
C16—Fe1—C13	160.06 (11)	N2—C10—C9	120.3 (2)
C15—Fe1—C17	160.55 (10)	N2—C10—H10A	119.9
C14—Fe1—C17	157.82 (11)	C9—C10—H10A	119.9
C20—Fe1—C17	68.39 (9)	C12—C11—C15	106.00 (19)
C16—Fe1—C17	40.79 (10)	C12—C11—B1	129.18 (19)
C13—Fe1—C17	123.35 (11)	C15—C11—B1	124.73 (19)
C15—Fe1—C12	68.57 (9)	C12—C11—Fe1	68.79 (12)
C14—Fe1—C12	68.40 (10)	C15—C11—Fe1	68.17 (11)
C20—Fe1—C12	159.52 (9)	B1—C11—Fe1	130.18 (14)
C16—Fe1—C12	124.43 (10)	C13—C12—C11	109.2 (2)
C13—Fe1—C12	40.78 (9)	C13—C12—Fe1	69.47 (13)
C17—Fe1—C12	109.53 (10)	C11—C12—Fe1	70.38 (12)
C15—Fe1—C19	120.73 (9)	C13—C12—H12A	125.4
C14—Fe1—C19	105.54 (10)	C11—C12—H12A	125.4
C20—Fe1—C19	40.60 (9)	Fe1—C12—H12A	126.3
C16—Fe1—C19	68.27 (9)	C14—C13—C12	107.9 (2)
C13—Fe1—C19	121.88 (9)	C14—C13—Fe1	69.45 (13)
C17—Fe1—C19	68.17 (10)	C12—C13—Fe1	69.75 (12)
C12—Fe1—C19	159.24 (9)	C14—C13—H13A	126.0
C15—Fe1—C18	156.66 (9)	C12—C13—H13A	126.0
C14—Fe1—C18	121.02 (10)	Fe1—C13—H13A	126.3
C20—Fe1—C18	68.22 (9)	C13—C14—C15	108.3 (2)
C16—Fe1—C18	68.35 (10)	C13—C14—Fe1	70.01 (13)
C13—Fe1—C18	107.30 (10)	C15—C14—Fe1	69.43 (12)
C17—Fe1—C18	40.55 (10)	C13—C14—H14A	125.9
C12—Fe1—C18	124.37 (9)	C15—C14—H14A	125.9
C19—Fe1—C18	40.40 (9)	Fe1—C14—H14A	126.3
C15—Fe1—C11	41.19 (8)	C14—C15—C11	108.6 (2)
C14—Fe1—C11	69.24 (9)	C14—C15—Fe1	69.51 (12)
C20—Fe1—C11	122.32 (8)	C11—C15—Fe1	70.65 (11)
C16—Fe1—C11	108.26 (9)	C14—C15—H15A	125.7
C13—Fe1—C11	69.10 (9)	C11—C15—H15A	125.7
C17—Fe1—C11	124.64 (10)	Fe1—C15—H15A	125.7
C12—Fe1—C11	40.83 (8)	C20—C16—C17	107.8 (2)
C19—Fe1—C11	157.59 (9)	C20—C16—Fe1	69.59 (12)
C18—Fe1—C11	160.87 (9)	C17—C16—Fe1	69.78 (13)
F5—P1—F6	91.33 (10)	C20—C16—H16A	126.1
F5—P1—F4	88.90 (10)	C17—C16—H16A	126.1
F6—P1—F4	179.48 (11)	Fe1—C16—H16A	126.1
F5—P1—F3	179.51 (11)	C18—C17—C16	107.9 (2)
F6—P1—F3	89.12 (11)	C18—C17—Fe1	69.92 (13)
F4—P1—F3	90.64 (10)	C16—C17—Fe1	69.43 (13)
F5—P1—F1	90.37 (9)	C18—C17—H17A	126.1
F6—P1—F1	89.42 (9)	C16—C17—H17A	126.1
F4—P1—F1	90.11 (9)	Fe1—C17—H17A	126.2
F3—P1—F1	89.45 (9)	C19—C18—C17	108.0 (2)
F5—P1—F2	91.09 (10)	C19—C18—Fe1	69.69 (12)
F6—P1—F2	90.85 (9)	C17—C18—Fe1	69.53 (13)
F4—P1—F2	89.61 (9)	C19—C18—H18A	126.0
F3—P1—F2	89.09 (9)	C17—C18—H18A	126.0
F1—P1—F2	178.51 (10)	Fe1—C18—H18A	126.4
C1—N1—C5	120.46 (18)	C18—C19—C20	108.1 (2)
C1—N1—B1	126.24 (18)	C18—C19—Fe1	69.91 (13)
C5—N1—B1	113.30 (16)	C20—C19—Fe1	69.33 (12)
C10—N2—C6	120.39 (18)	C18—C19—H19A	126.0
C10—N2—B1	126.60 (17)	C20—C19—H19A	126.0
C6—N2—B1	113.01 (16)	Fe1—C19—H19A	126.4
N1—C1—C2	120.5 (2)	C16—C20—C19	108.2 (2)
N1—C1—H1A	119.7	C16—C20—Fe1	69.80 (13)
C2—C1—H1A	119.7	C19—C20—Fe1	70.08 (12)
C1—C2—C3	119.3 (2)	C16—C20—H20A	125.9
C1—C2—H2A	120.3	C19—C20—H20A	125.9
C3—C2—H2A	120.3	Fe1—C20—H20A	125.8
C4—C3—C2	120.1 (2)	C22—C21—B1	127.0 (2)
C4—C3—H3A	119.9	C22—C21—H21A	116.5
C2—C3—H3A	119.9	B1—C21—H21A	116.5
C5—C4—C3	118.0 (2)	C21—C22—H22A	120.0
C5—C4—H4A	121.0	C21—C22—H22B	120.0
C3—C4—H4A	121.0	H22A—C22—H22B	120.0
N1—C5—C4	121.55 (19)	N1—B1—C11	112.38 (17)
N1—C5—C6	109.42 (17)	N1—B1—C21	111.14 (17)
C4—C5—C6	129.00 (19)	C11—B1—C21	116.45 (18)
N2—C6—C7	121.79 (19)	N1—B1—N2	94.84 (15)
N2—C6—C5	109.29 (17)	C11—B1—N2	109.91 (17)
C7—C6—C5	128.87 (19)	C21—B1—N2	110.00 (16)
C5—N1—C1—C2	0.0 (3)	C20—Fe1—C15—C11	120.84 (13)
B1—N1—C1—C2	−179.2 (2)	C16—Fe1—C15—C11	79.78 (15)
N1—C1—C2—C3	0.5 (3)	C13—Fe1—C15—C11	−82.13 (14)
C1—C2—C3—C4	−0.5 (3)	C17—Fe1—C15—C11	49.9 (3)
C2—C3—C4—C5	−0.1 (3)	C12—Fe1—C15—C11	−38.20 (12)
C1—N1—C5—C4	−0.6 (3)	C19—Fe1—C15—C11	162.52 (12)
B1—N1—C5—C4	178.70 (18)	C18—Fe1—C15—C11	−166.6 (2)
C1—N1—C5—C6	177.52 (18)	C15—Fe1—C16—C20	75.65 (15)
B1—N1—C5—C6	−3.2 (2)	C14—Fe1—C16—C20	39.1 (3)
C3—C4—C5—N1	0.6 (3)	C13—Fe1—C16—C20	−162.4 (2)
C3—C4—C5—C6	−177.1 (2)	C17—Fe1—C16—C20	−119.05 (19)
C10—N2—C6—C7	−0.1 (3)	C12—Fe1—C16—C20	160.97 (12)
B1—N2—C6—C7	179.24 (18)	C19—Fe1—C16—C20	−37.73 (13)
C10—N2—C6—C5	−177.71 (18)	C18—Fe1—C16—C20	−81.36 (14)
B1—N2—C6—C5	1.6 (2)	C11—Fe1—C16—C20	118.69 (13)
N1—C5—C6—N2	0.9 (2)	C15—Fe1—C16—C17	−165.30 (14)
C4—C5—C6—N2	178.9 (2)	C14—Fe1—C16—C17	158.2 (2)
N1—C5—C6—C7	−176.4 (2)	C20—Fe1—C16—C17	119.05 (19)
C4—C5—C6—C7	1.5 (4)	C13—Fe1—C16—C17	−43.3 (3)
N2—C6—C7—C8	−0.9 (3)	C12—Fe1—C16—C17	−79.98 (17)
C5—C6—C7—C8	176.2 (2)	C19—Fe1—C16—C17	81.32 (15)
C6—C7—C8—C9	0.7 (3)	C18—Fe1—C16—C17	37.69 (14)
C7—C8—C9—C10	0.4 (3)	C11—Fe1—C16—C17	−122.26 (14)
C6—N2—C10—C9	1.2 (3)	C20—C16—C17—C18	−0.2 (2)
B1—N2—C10—C9	−178.0 (2)	Fe1—C16—C17—C18	−59.59 (16)
C8—C9—C10—N2	−1.4 (3)	C20—C16—C17—Fe1	59.40 (15)
C15—Fe1—C11—C12	−118.29 (18)	C15—Fe1—C17—C18	158.7 (3)
C14—Fe1—C11—C12	−80.60 (15)	C14—Fe1—C17—C18	−39.9 (3)
C20—Fe1—C11—C12	164.43 (14)	C20—Fe1—C17—C18	81.33 (15)
C16—Fe1—C11—C12	121.93 (14)	C16—Fe1—C17—C18	119.1 (2)
C13—Fe1—C11—C12	−37.08 (14)	C13—Fe1—C17—C18	−77.20 (17)
C17—Fe1—C11—C12	79.75 (16)	C12—Fe1—C17—C18	−120.45 (14)
C19—Fe1—C11—C12	−160.9 (2)	C19—Fe1—C17—C18	37.47 (14)
C18—Fe1—C11—C12	45.5 (3)	C11—Fe1—C17—C18	−163.51 (13)
C14—Fe1—C11—C15	37.70 (14)	C15—Fe1—C17—C16	39.7 (3)
C20—Fe1—C11—C15	−77.27 (15)	C14—Fe1—C17—C16	−159.0 (2)
C16—Fe1—C11—C15	−119.78 (14)	C20—Fe1—C17—C16	−37.74 (13)
C13—Fe1—C11—C15	81.21 (15)	C13—Fe1—C17—C16	163.73 (14)
C17—Fe1—C11—C15	−161.96 (14)	C12—Fe1—C17—C16	120.48 (14)
C12—Fe1—C11—C15	118.29 (18)	C19—Fe1—C17—C16	−81.60 (15)
C19—Fe1—C11—C15	−42.6 (3)	C18—Fe1—C17—C16	−119.1 (2)
C18—Fe1—C11—C15	163.8 (3)	C11—Fe1—C17—C16	77.43 (16)
C15—Fe1—C11—B1	117.7 (2)	C16—C17—C18—C19	0.0 (3)
C14—Fe1—C11—B1	155.4 (2)	Fe1—C17—C18—C19	−59.26 (16)
C20—Fe1—C11—B1	40.4 (2)	C16—C17—C18—Fe1	59.28 (15)
C16—Fe1—C11—B1	−2.1 (2)	C15—Fe1—C18—C19	−42.9 (3)
C13—Fe1—C11—B1	−161.1 (2)	C14—Fe1—C18—C19	−77.04 (17)
C17—Fe1—C11—B1	−44.2 (2)	C20—Fe1—C18—C19	37.61 (14)
C12—Fe1—C11—B1	−124.0 (2)	C16—Fe1—C18—C19	81.48 (15)
C19—Fe1—C11—B1	75.1 (3)	C13—Fe1—C18—C19	−119.18 (15)
C18—Fe1—C11—B1	−78.5 (3)	C17—Fe1—C18—C19	119.4 (2)
C15—C11—C12—C13	0.5 (2)	C12—Fe1—C18—C19	−160.77 (14)
B1—C11—C12—C13	−176.0 (2)	C11—Fe1—C18—C19	164.8 (2)
Fe1—C11—C12—C13	58.78 (15)	C15—Fe1—C18—C17	−162.2 (2)
C15—C11—C12—Fe1	−58.24 (14)	C14—Fe1—C18—C17	163.58 (15)
B1—C11—C12—Fe1	125.2 (2)	C20—Fe1—C18—C17	−81.77 (15)
C15—Fe1—C12—C13	−81.88 (15)	C16—Fe1—C18—C17	−37.90 (14)
C14—Fe1—C12—C13	−37.59 (15)	C13—Fe1—C18—C17	121.44 (15)
C20—Fe1—C12—C13	−160.8 (2)	C12—Fe1—C18—C17	79.84 (17)
C16—Fe1—C12—C13	161.84 (15)	C19—Fe1—C18—C17	−119.4 (2)
C17—Fe1—C12—C13	118.80 (16)	C11—Fe1—C18—C17	45.5 (3)
C19—Fe1—C12—C13	39.0 (3)	C17—C18—C19—C20	0.2 (3)
C18—Fe1—C12—C13	76.03 (18)	Fe1—C18—C19—C20	−59.00 (15)
C11—Fe1—C12—C13	−120.4 (2)	C17—C18—C19—Fe1	59.16 (16)
C15—Fe1—C12—C11	38.53 (12)	C15—Fe1—C19—C18	161.73 (14)
C14—Fe1—C12—C11	82.82 (14)	C14—Fe1—C19—C18	119.91 (15)
C20—Fe1—C12—C11	−40.4 (3)	C20—Fe1—C19—C18	−119.4 (2)
C16—Fe1—C12—C11	−77.74 (16)	C16—Fe1—C19—C18	−81.69 (15)
C13—Fe1—C12—C11	120.4 (2)	C13—Fe1—C19—C18	79.02 (17)
C17—Fe1—C12—C11	−120.79 (14)	C17—Fe1—C19—C18	−37.61 (15)
C19—Fe1—C12—C11	159.4 (2)	C12—Fe1—C19—C18	50.1 (3)
C18—Fe1—C12—C11	−163.56 (13)	C11—Fe1—C19—C18	−167.0 (2)
C11—C12—C13—C14	−0.2 (2)	C15—Fe1—C19—C20	−78.84 (16)
Fe1—C12—C13—C14	59.17 (16)	C14—Fe1—C19—C20	−120.66 (14)
C11—C12—C13—Fe1	−59.34 (15)	C16—Fe1—C19—C20	37.74 (14)
C15—Fe1—C13—C14	−37.82 (13)	C13—Fe1—C19—C20	−161.55 (14)
C20—Fe1—C13—C14	43.1 (3)	C17—Fe1—C19—C20	81.82 (15)
C16—Fe1—C13—C14	−168.1 (2)	C12—Fe1—C19—C20	169.5 (2)
C17—Fe1—C13—C14	159.40 (14)	C18—Fe1—C19—C20	119.4 (2)
C12—Fe1—C13—C14	−119.2 (2)	C11—Fe1—C19—C20	−47.6 (3)
C19—Fe1—C13—C14	76.00 (16)	C17—C16—C20—C19	0.3 (2)
C18—Fe1—C13—C14	117.79 (14)	Fe1—C16—C20—C19	59.81 (15)
C11—Fe1—C13—C14	−82.11 (14)	C17—C16—C20—Fe1	−59.52 (15)
C15—Fe1—C13—C12	81.42 (14)	C18—C19—C20—C16	−0.3 (2)
C14—Fe1—C13—C12	119.2 (2)	Fe1—C19—C20—C16	−59.63 (15)
C20—Fe1—C13—C12	162.4 (2)	C18—C19—C20—Fe1	59.37 (15)
C16—Fe1—C13—C12	−48.9 (3)	C15—Fe1—C20—C16	−122.31 (14)
C17—Fe1—C13—C12	−81.37 (17)	C14—Fe1—C20—C16	−164.35 (14)
C19—Fe1—C13—C12	−164.77 (13)	C13—Fe1—C20—C16	164.2 (2)
C18—Fe1—C13—C12	−122.98 (14)	C17—Fe1—C20—C16	37.90 (14)
C11—Fe1—C13—C12	37.13 (13)	C12—Fe1—C20—C16	−50.2 (3)
C12—C13—C14—C15	−0.3 (3)	C19—Fe1—C20—C16	119.13 (19)
Fe1—C13—C14—C15	59.08 (15)	C18—Fe1—C20—C16	81.70 (15)
C12—C13—C14—Fe1	−59.36 (15)	C11—Fe1—C20—C16	−80.32 (15)
C15—Fe1—C14—C13	119.5 (2)	C15—Fe1—C20—C19	118.55 (14)
C20—Fe1—C14—C13	−162.28 (13)	C14—Fe1—C20—C19	76.51 (16)
C16—Fe1—C14—C13	168.9 (2)	C16—Fe1—C20—C19	−119.13 (19)
C17—Fe1—C14—C13	−51.1 (3)	C13—Fe1—C20—C19	45.1 (3)
C12—Fe1—C14—C13	37.80 (13)	C17—Fe1—C20—C19	−81.23 (15)
C19—Fe1—C14—C13	−121.22 (14)	C12—Fe1—C20—C19	−169.4 (2)
C18—Fe1—C14—C13	−80.26 (16)	C18—Fe1—C20—C19	−37.43 (14)
C11—Fe1—C14—C13	81.73 (14)	C11—Fe1—C20—C19	160.55 (13)
C20—Fe1—C14—C15	78.18 (16)	C1—N1—B1—C11	−63.2 (3)
C16—Fe1—C14—C15	49.4 (3)	C5—N1—B1—C11	117.51 (19)
C13—Fe1—C14—C15	−119.5 (2)	C1—N1—B1—C21	69.3 (3)
C17—Fe1—C14—C15	−170.7 (2)	C5—N1—B1—C21	−109.98 (19)
C12—Fe1—C14—C15	−81.74 (15)	C1—N1—B1—N2	−177.10 (19)
C19—Fe1—C14—C15	119.23 (14)	C5—N1—B1—N2	3.7 (2)
C18—Fe1—C14—C15	160.20 (14)	C12—C11—B1—N1	−2.0 (3)
C11—Fe1—C14—C15	−37.81 (13)	C15—C11—B1—N1	−177.95 (18)
C13—C14—C15—C11	0.6 (2)	Fe1—C11—B1—N1	92.4 (2)
Fe1—C14—C15—C11	60.06 (14)	C12—C11—B1—C21	−131.8 (2)
C13—C14—C15—Fe1	−59.44 (16)	C15—C11—B1—C21	52.2 (3)
C12—C11—C15—C14	−0.7 (2)	Fe1—C11—B1—C21	−37.4 (3)
B1—C11—C15—C14	176.04 (19)	C12—C11—B1—N2	102.3 (2)
Fe1—C11—C15—C14	−59.35 (15)	C15—C11—B1—N2	−73.7 (2)
C12—C11—C15—Fe1	58.64 (14)	Fe1—C11—B1—N2	−163.30 (14)
B1—C11—C15—Fe1	−124.60 (19)	C22—C21—B1—N1	7.7 (3)
C20—Fe1—C15—C14	−119.67 (15)	C22—C21—B1—C11	138.1 (2)
C16—Fe1—C15—C14	−160.73 (15)	C22—C21—B1—N2	−96.1 (3)
C13—Fe1—C15—C14	37.36 (15)	C10—N2—B1—N1	176.24 (18)
C17—Fe1—C15—C14	169.4 (3)	C6—N2—B1—N1	−3.0 (2)
C12—Fe1—C15—C14	81.29 (16)	C10—N2—B1—C11	60.3 (3)
C19—Fe1—C15—C14	−77.99 (17)	C6—N2—B1—C11	−118.97 (19)
C18—Fe1—C15—C14	−47.1 (3)	C10—N2—B1—C21	−69.2 (3)
C11—Fe1—C15—C14	119.5 (2)	C6—N2—B1—C21	111.54 (19)
C14—Fe1—C15—C11	−119.5 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C20—H20A···C12^i	0.95	2.62	3.403 (3)	141
C1—H1A···F4^i	0.95	2.62	3.137 (3)	115
C2—H2A···F4^i	0.95	2.60	3.127 (3)	115
C4—H4A···F1	0.95	2.53	3.214 (3)	129
C10—H10A···F1^ii	0.95	2.52	3.327 (3)	143
C10—H10A···F3^ii	0.95	2.46	3.345 (3)	154
C13—H13A···F3^iii	0.95	2.46	3.303 (3)	148
C15—H15A···F3^ii	0.95	2.65	3.557 (3)	161
C17—H17A···F4^i	0.95	2.61	3.516 (3)	160
C17—H17A···F5^i	0.95	2.56	3.402 (3)	149
C19—H19A···F5^iv	0.95	2.57	3.159 (3)	120

Symmetry codes: (i) x−1/2, y, −z+1/2; (ii) −x+1/2, y+1/2, z; (iii) −x+1, y+1/2, −z+1/2; (iv) −x+1/2, −y+1, z−1/2.

(IIa) (2,2'-Bipyridyl)(tert-butylamino)(ferrocenyl)boronium bromide

Crystal data

[Fe(C5H5)(C19H22BN3)]Br	Z = 2
Mr = 504.06	F(000) = 516
Triclinic, P1	Dx = 1.507 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.2461 (13) Å	Cell parameters from 83 reflections
b = 8.849 (2) Å	θ = 3–23°
c = 17.900 (3) Å	µ = 2.49 mm^−1
α = 96.99 (2)°	T = 145 K
β = 98.218 (18)°	Plate, dark red
γ = 98.624 (17)°	0.40 × 0.30 × 0.05 mm
V = 1111.0 (4) Å^3

Data collection

Siemens SMART 1K CCD diffractometer	4566 independent reflections
Radiation source: normal-focus sealed tube	3360 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.059
ω scans	θmax = 26.5°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 2000)	h = −9→9
Tmin = 0.650, Tmax = 0.883	k = −11→11
12467 measured reflections	l = −22→22

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)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.099	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ^2(Fo^2) + (0.038P)^2 + 0.1P] where P = (Fo^2 + 2Fc^2)/3
4566 reflections	(Δ/σ)max = 0.001
277 parameters	Δρmax = 0.81 e Å^−3
0 restraints	Δρmin = −0.54 e Å^−3

Special details

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
Br1	0.68933 (6)	0.14451 (5)	0.38046 (2)	0.03041 (13)
Fe1	0.57418 (7)	0.23151 (6)	0.90430 (3)	0.01711 (14)
N1	0.7404 (4)	0.2687 (3)	0.70167 (14)	0.0158 (6)
N2	0.4714 (4)	0.3802 (3)	0.66330 (15)	0.0177 (6)
N3	0.6970 (4)	0.5284 (3)	0.78342 (16)	0.0196 (7)
H3B	0.711 (5)	0.537 (4)	0.829 (2)	0.023*
C1	0.8952 (5)	0.2227 (4)	0.73526 (19)	0.0196 (8)
H1A	0.9396	0.2558	0.7881	0.024*
C2	0.9919 (5)	0.1271 (4)	0.69376 (19)	0.0222 (8)
H2A	1.1015	0.0946	0.7181	0.027*
C3	0.9272 (5)	0.0798 (4)	0.6168 (2)	0.0248 (8)
H3A	0.9927	0.0151	0.5878	0.030*
C4	0.7662 (5)	0.1271 (4)	0.58212 (19)	0.0228 (8)
H4A	0.7199	0.0961	0.5292	0.027*
C5	0.6753 (5)	0.2205 (4)	0.62660 (18)	0.0186 (8)
C6	0.5064 (5)	0.2871 (4)	0.60302 (19)	0.0199 (8)
C7	0.3950 (5)	0.2681 (4)	0.53240 (19)	0.0253 (9)
H7A	0.4223	0.2042	0.4901	0.030*
C8	0.2420 (5)	0.3449 (5)	0.5249 (2)	0.0286 (9)
H8A	0.1585	0.3299	0.4776	0.034*
C9	0.2105 (5)	0.4432 (5)	0.5858 (2)	0.0282 (9)
H9A	0.1083	0.4990	0.5803	0.034*
C10	0.3289 (5)	0.4597 (4)	0.6548 (2)	0.0235 (8)
H10A	0.3090	0.5285	0.6969	0.028*
C11	0.4903 (5)	0.2766 (4)	0.79451 (17)	0.0164 (7)
C12	0.4679 (5)	0.1141 (4)	0.79658 (18)	0.0196 (8)
H12A	0.5259	0.0435	0.7673	0.024*
C13	0.3451 (5)	0.0740 (4)	0.84933 (19)	0.0233 (8)
H13A	0.3078	−0.0266	0.8614	0.028*
C14	0.2888 (5)	0.2118 (4)	0.88045 (19)	0.0230 (8)
H14A	0.2074	0.2201	0.9174	0.028*
C15	0.3756 (5)	0.3353 (4)	0.84674 (18)	0.0206 (8)
H15A	0.3604	0.4402	0.8571	0.025*
C16	0.8483 (5)	0.3380 (4)	0.94199 (19)	0.0217 (8)
H16A	0.9255	0.4002	0.9149	0.026*
C17	0.8329 (5)	0.1764 (4)	0.9402 (2)	0.0229 (8)
H17A	0.8982	0.1112	0.9113	0.028*
C18	0.7047 (5)	0.1277 (5)	0.9884 (2)	0.0276 (9)
H18A	0.6682	0.0248	0.9975	0.033*
C19	0.6403 (5)	0.2606 (5)	1.02068 (19)	0.0281 (9)
H19A	0.5537	0.2621	1.0558	0.034*
C20	0.7267 (5)	0.3910 (5)	0.99186 (19)	0.0261 (9)
H20A	0.7074	0.4945	1.0036	0.031*
C21	0.8313 (5)	0.6534 (4)	0.7642 (2)	0.0249 (8)
C22	0.7981 (7)	0.8057 (5)	0.8062 (3)	0.0450 (12)
H22A	0.8204	0.8035	0.8613	0.067*
H22B	0.6674	0.8195	0.7901	0.067*
H22C	0.8853	0.8916	0.7940	0.067*
C23	1.0353 (5)	0.6335 (5)	0.7899 (2)	0.0338 (10)
H23A	1.0590	0.6379	0.8455	0.051*
H23B	1.1219	0.7165	0.7751	0.051*
H23C	1.0558	0.5334	0.7656	0.051*
C24	0.7984 (6)	0.6585 (5)	0.6783 (2)	0.0353 (10)
H24A	0.6703	0.6785	0.6625	0.053*
H24B	0.8129	0.5592	0.6510	0.053*
H24C	0.8909	0.7411	0.6665	0.053*
B1	0.6088 (5)	0.3763 (5)	0.7437 (2)	0.0172 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Br1	0.0372 (3)	0.0337 (3)	0.0238 (2)	0.01585 (19)	0.00745 (17)	0.00294 (17)
Fe1	0.0152 (3)	0.0219 (3)	0.0137 (3)	0.0022 (2)	0.0017 (2)	0.0024 (2)
N1	0.0178 (15)	0.0169 (16)	0.0143 (14)	0.0065 (12)	0.0038 (11)	0.0019 (12)
N2	0.0201 (16)	0.0203 (17)	0.0146 (14)	0.0077 (13)	0.0040 (12)	0.0035 (12)
N3	0.0243 (17)	0.0219 (17)	0.0133 (14)	0.0059 (13)	0.0032 (13)	0.0031 (13)
C1	0.0196 (19)	0.023 (2)	0.0184 (18)	0.0075 (15)	0.0027 (14)	0.0061 (15)
C2	0.0204 (19)	0.024 (2)	0.025 (2)	0.0081 (16)	0.0049 (15)	0.0076 (16)
C3	0.029 (2)	0.023 (2)	0.025 (2)	0.0097 (17)	0.0071 (16)	0.0027 (16)
C4	0.028 (2)	0.026 (2)	0.0161 (17)	0.0096 (17)	0.0063 (15)	−0.0002 (15)
C5	0.0206 (19)	0.0186 (19)	0.0166 (17)	0.0032 (15)	0.0024 (14)	0.0043 (14)
C6	0.0214 (19)	0.024 (2)	0.0167 (17)	0.0073 (15)	0.0056 (14)	0.0058 (15)
C7	0.031 (2)	0.032 (2)	0.0153 (18)	0.0136 (17)	0.0024 (16)	0.0029 (16)
C8	0.029 (2)	0.038 (2)	0.0189 (19)	0.0117 (18)	−0.0039 (16)	0.0073 (17)
C9	0.028 (2)	0.035 (2)	0.026 (2)	0.0170 (18)	0.0041 (17)	0.0100 (18)
C10	0.025 (2)	0.026 (2)	0.0236 (19)	0.0105 (17)	0.0105 (16)	0.0057 (16)
C11	0.0167 (18)	0.0194 (19)	0.0119 (16)	0.0056 (14)	−0.0018 (13)	−0.0011 (14)
C12	0.0197 (19)	0.022 (2)	0.0130 (17)	0.0017 (15)	−0.0029 (14)	−0.0045 (15)
C13	0.0188 (19)	0.027 (2)	0.0191 (18)	−0.0054 (16)	−0.0049 (15)	0.0060 (16)
C14	0.0146 (18)	0.036 (2)	0.0192 (18)	0.0051 (16)	0.0049 (14)	0.0058 (16)
C15	0.0186 (18)	0.025 (2)	0.0182 (18)	0.0060 (16)	0.0017 (15)	0.0012 (15)
C16	0.0172 (19)	0.028 (2)	0.0175 (18)	−0.0008 (15)	0.0009 (14)	0.0005 (15)
C17	0.0177 (19)	0.028 (2)	0.0237 (19)	0.0068 (16)	0.0002 (15)	0.0050 (16)
C18	0.025 (2)	0.034 (2)	0.0215 (19)	−0.0022 (17)	−0.0060 (16)	0.0141 (17)
C19	0.019 (2)	0.051 (3)	0.0119 (17)	0.0017 (18)	0.0001 (15)	0.0039 (17)
C20	0.027 (2)	0.028 (2)	0.0180 (18)	0.0002 (17)	−0.0026 (15)	−0.0048 (16)
C21	0.030 (2)	0.021 (2)	0.0245 (19)	0.0042 (16)	0.0073 (16)	0.0054 (16)
C22	0.063 (3)	0.018 (2)	0.058 (3)	0.003 (2)	0.030 (2)	0.002 (2)
C23	0.026 (2)	0.032 (2)	0.042 (2)	−0.0004 (18)	0.0050 (18)	0.0112 (19)
C24	0.039 (2)	0.036 (3)	0.029 (2)	−0.005 (2)	0.0060 (19)	0.0120 (19)
B1	0.019 (2)	0.018 (2)	0.0157 (19)	0.0112 (17)	0.0032 (16)	0.0001 (16)

Geometric parameters (Å, º)

Fe1—C14	2.027 (3)	C9—H9A	0.9500
Fe1—C20	2.042 (4)	C10—H10A	0.9500
Fe1—C13	2.043 (4)	C11—C12	1.428 (5)
Fe1—C17	2.043 (3)	C11—C15	1.438 (4)
Fe1—C15	2.044 (3)	C11—B1	1.592 (5)
Fe1—C19	2.045 (3)	C12—C13	1.427 (5)
Fe1—C16	2.046 (3)	C12—H12A	0.9500
Fe1—C18	2.048 (3)	C13—C14	1.419 (5)
Fe1—C12	2.059 (3)	C13—H13A	0.9500
Fe1—C11	2.077 (3)	C14—C15	1.420 (5)
N1—C1	1.338 (4)	C14—H14A	0.9500
N1—C5	1.352 (4)	C15—H15A	0.9500
N1—B1	1.638 (5)	C16—C17	1.414 (5)
N2—C10	1.336 (4)	C16—C20	1.428 (5)
N2—C6	1.353 (4)	C16—H16A	0.9500
N2—B1	1.637 (5)	C17—C18	1.411 (5)
N3—B1	1.451 (5)	C17—H17A	0.9500
N3—C21	1.468 (5)	C18—C19	1.418 (6)
N3—H3B	0.81 (4)	C18—H18A	0.9500
C1—C2	1.390 (5)	C19—C20	1.418 (5)
C1—H1A	0.9500	C19—H19A	0.9500
C2—C3	1.381 (5)	C20—H20A	0.9500
C2—H2A	0.9500	C21—C23	1.526 (5)
C3—C4	1.387 (5)	C21—C24	1.529 (5)
C3—H3A	0.9500	C21—C22	1.530 (5)
C4—C5	1.380 (5)	C22—H22A	0.9800
C4—H4A	0.9500	C22—H22B	0.9800
C5—C6	1.467 (5)	C22—H22C	0.9800
C6—C7	1.376 (5)	C23—H23A	0.9800
C7—C8	1.384 (5)	C23—H23B	0.9800
C7—H7A	0.9500	C23—H23C	0.9800
C8—C9	1.377 (5)	C24—H24A	0.9800
C8—H8A	0.9500	C24—H24B	0.9800
C9—C10	1.379 (5)	C24—H24C	0.9800
C14—Fe1—C20	120.44 (15)	C12—C11—Fe1	69.12 (18)
C14—Fe1—C13	40.80 (15)	C15—C11—Fe1	68.36 (18)
C20—Fe1—C13	155.66 (15)	B1—C11—Fe1	128.6 (2)
C14—Fe1—C17	159.38 (15)	C13—C12—C11	109.6 (3)
C20—Fe1—C17	68.38 (15)	C13—C12—Fe1	69.04 (19)
C13—Fe1—C17	123.91 (15)	C11—C12—Fe1	70.48 (18)
C14—Fe1—C15	40.83 (13)	C13—C12—H12A	125.2
C20—Fe1—C15	107.71 (15)	C11—C12—H12A	125.2
C13—Fe1—C15	68.39 (15)	Fe1—C12—H12A	126.9
C17—Fe1—C15	158.93 (14)	C14—C13—C12	107.4 (3)
C14—Fe1—C19	105.82 (15)	C14—C13—Fe1	69.0 (2)
C20—Fe1—C19	40.59 (15)	C12—C13—Fe1	70.24 (19)
C13—Fe1—C19	120.09 (15)	C14—C13—H13A	126.3
C17—Fe1—C19	67.83 (15)	C12—C13—H13A	126.3
C15—Fe1—C19	123.57 (15)	Fe1—C13—H13A	126.0
C14—Fe1—C16	157.42 (15)	C13—C14—C15	108.0 (3)
C20—Fe1—C16	40.89 (14)	C13—C14—Fe1	70.2 (2)
C13—Fe1—C16	161.23 (15)	C15—C14—Fe1	70.2 (2)
C17—Fe1—C16	40.45 (14)	C13—C14—H14A	126.0
C15—Fe1—C16	123.07 (15)	C15—C14—H14A	126.0
C19—Fe1—C16	68.15 (14)	Fe1—C14—H14A	125.2
C14—Fe1—C18	122.18 (15)	C14—C15—C11	109.2 (3)
C20—Fe1—C18	68.57 (16)	C14—C15—Fe1	68.9 (2)
C13—Fe1—C18	106.19 (15)	C11—C15—Fe1	70.80 (19)
C17—Fe1—C18	40.36 (14)	C14—C15—H15A	125.4
C15—Fe1—C18	159.40 (15)	C11—C15—H15A	125.4
C19—Fe1—C18	40.54 (16)	Fe1—C15—H15A	126.5
C16—Fe1—C18	68.26 (15)	C17—C16—C20	107.7 (3)
C14—Fe1—C12	68.31 (14)	C17—C16—Fe1	69.6 (2)
C20—Fe1—C12	162.01 (15)	C20—C16—Fe1	69.4 (2)
C13—Fe1—C12	40.72 (13)	C17—C16—H16A	126.1
C17—Fe1—C12	109.26 (14)	C20—C16—H16A	126.1
C15—Fe1—C12	67.69 (14)	Fe1—C16—H16A	126.4
C19—Fe1—C12	156.59 (15)	C18—C17—C16	108.8 (3)
C16—Fe1—C12	125.77 (14)	C18—C17—Fe1	70.0 (2)
C18—Fe1—C12	122.00 (16)	C16—C17—Fe1	69.9 (2)
C14—Fe1—C11	69.19 (13)	C18—C17—H17A	125.6
C20—Fe1—C11	124.78 (15)	C16—C17—H17A	125.6
C13—Fe1—C11	68.98 (13)	Fe1—C17—H17A	126.1
C17—Fe1—C11	123.16 (14)	C17—C18—C19	107.4 (3)
C15—Fe1—C11	40.84 (12)	C17—C18—Fe1	69.62 (19)
C19—Fe1—C11	160.83 (16)	C19—C18—Fe1	69.6 (2)
C16—Fe1—C11	108.96 (14)	C17—C18—H18A	126.3
C18—Fe1—C11	157.75 (15)	C19—C18—H18A	126.3
C12—Fe1—C11	40.40 (13)	Fe1—C18—H18A	126.1
C1—N1—C5	119.8 (3)	C20—C19—C18	108.7 (3)
C1—N1—B1	126.2 (3)	C20—C19—Fe1	69.57 (19)
C5—N1—B1	114.0 (3)	C18—C19—Fe1	69.8 (2)
C10—N2—C6	120.2 (3)	C20—C19—H19A	125.7
C10—N2—B1	125.6 (3)	C18—C19—H19A	125.7
C6—N2—B1	114.2 (3)	Fe1—C19—H19A	126.5
B1—N3—C21	133.2 (3)	C19—C20—C16	107.3 (3)
B1—N3—H3B	115 (3)	C19—C20—Fe1	69.8 (2)
C21—N3—H3B	107 (3)	C16—C20—Fe1	69.7 (2)
N1—C1—C2	120.8 (3)	C19—C20—H20A	126.3
N1—C1—H1A	119.6	C16—C20—H20A	126.3
C2—C1—H1A	119.6	Fe1—C20—H20A	125.7
C3—C2—C1	119.4 (3)	N3—C21—C23	111.1 (3)
C3—C2—H2A	120.3	N3—C21—C24	110.6 (3)
C1—C2—H2A	120.3	C23—C21—C24	109.5 (3)
C2—C3—C4	119.7 (3)	N3—C21—C22	107.6 (3)
C2—C3—H3A	120.1	C23—C21—C22	108.9 (3)
C4—C3—H3A	120.1	C24—C21—C22	109.1 (3)
C5—C4—C3	118.1 (3)	C21—C22—H22A	109.5
C5—C4—H4A	120.9	C21—C22—H22B	109.5
C3—C4—H4A	120.9	H22A—C22—H22B	109.5
N1—C5—C4	122.1 (3)	C21—C22—H22C	109.5
N1—C5—C6	109.6 (3)	H22A—C22—H22C	109.5
C4—C5—C6	128.2 (3)	H22B—C22—H22C	109.5
N2—C6—C7	121.7 (3)	C21—C23—H23A	109.5
N2—C6—C5	109.2 (3)	C21—C23—H23B	109.5
C7—C6—C5	129.1 (3)	H23A—C23—H23B	109.5
C6—C7—C8	117.9 (3)	C21—C23—H23C	109.5
C6—C7—H7A	121.1	H23A—C23—H23C	109.5
C8—C7—H7A	121.1	H23B—C23—H23C	109.5
C9—C8—C7	120.2 (3)	C21—C24—H24A	109.5
C9—C8—H8A	119.9	C21—C24—H24B	109.5
C7—C8—H8A	119.9	H24A—C24—H24B	109.5
C8—C9—C10	119.3 (3)	C21—C24—H24C	109.5
C8—C9—H9A	120.4	H24A—C24—H24C	109.5
C10—C9—H9A	120.4	H24B—C24—H24C	109.5
N2—C10—C9	120.7 (3)	N3—B1—C11	113.0 (3)
N2—C10—H10A	119.6	N3—B1—N2	113.6 (3)
C9—C10—H10A	119.6	C11—B1—N2	108.3 (3)
C12—C11—C15	105.7 (3)	N3—B1—N1	118.4 (3)
C12—C11—B1	128.8 (3)	C11—B1—N1	109.1 (3)
C15—C11—B1	125.4 (3)	N2—B1—N1	92.6 (2)
C5—N1—C1—C2	0.8 (5)	C13—Fe1—C15—C11	−82.4 (2)
B1—N1—C1—C2	177.9 (3)	C17—Fe1—C15—C11	47.4 (5)
N1—C1—C2—C3	0.3 (5)	C19—Fe1—C15—C11	165.0 (2)
C1—C2—C3—C4	−0.5 (5)	C16—Fe1—C15—C11	80.8 (2)
C2—C3—C4—C5	−0.3 (5)	C18—Fe1—C15—C11	−160.8 (4)
C1—N1—C5—C4	−1.6 (5)	C12—Fe1—C15—C11	−38.4 (2)
B1—N1—C5—C4	−179.1 (3)	C14—Fe1—C16—C17	159.5 (3)
C1—N1—C5—C6	−179.5 (3)	C20—Fe1—C16—C17	119.1 (3)
B1—N1—C5—C6	3.0 (4)	C13—Fe1—C16—C17	−38.9 (5)
C3—C4—C5—N1	1.3 (5)	C15—Fe1—C16—C17	−162.3 (2)
C3—C4—C5—C6	178.8 (3)	C19—Fe1—C16—C17	81.0 (2)
C10—N2—C6—C7	−1.8 (5)	C18—Fe1—C16—C17	37.2 (2)
B1—N2—C6—C7	175.2 (3)	C12—Fe1—C16—C17	−77.4 (2)
C10—N2—C6—C5	176.9 (3)	C11—Fe1—C16—C17	−119.2 (2)
B1—N2—C6—C5	−6.1 (4)	C14—Fe1—C16—C20	40.4 (4)
N1—C5—C6—N2	1.9 (4)	C13—Fe1—C16—C20	−158.0 (4)
C4—C5—C6—N2	−175.9 (3)	C17—Fe1—C16—C20	−119.1 (3)
N1—C5—C6—C7	−179.5 (4)	C15—Fe1—C16—C20	78.6 (2)
C4—C5—C6—C7	2.7 (6)	C19—Fe1—C16—C20	−38.1 (2)
N2—C6—C7—C8	−1.4 (6)	C18—Fe1—C16—C20	−81.9 (2)
C5—C6—C7—C8	−179.8 (4)	C12—Fe1—C16—C20	163.5 (2)
C6—C7—C8—C9	3.3 (6)	C11—Fe1—C16—C20	121.6 (2)
C7—C8—C9—C10	−2.3 (6)	C20—C16—C17—C18	−0.3 (4)
C6—N2—C10—C9	2.9 (5)	Fe1—C16—C17—C18	−59.4 (2)
B1—N2—C10—C9	−173.7 (3)	C20—C16—C17—Fe1	59.1 (2)
C8—C9—C10—N2	−0.9 (6)	C14—Fe1—C17—C18	−37.7 (5)
C14—Fe1—C11—C12	−80.6 (2)	C20—Fe1—C17—C18	81.9 (2)
C20—Fe1—C11—C12	166.1 (2)	C13—Fe1—C17—C18	−74.2 (3)
C13—Fe1—C11—C12	−36.8 (2)	C15—Fe1—C17—C18	165.1 (4)
C17—Fe1—C11—C12	80.8 (2)	C19—Fe1—C17—C18	38.0 (2)
C15—Fe1—C11—C12	−117.6 (3)	C16—Fe1—C17—C18	119.9 (3)
C19—Fe1—C11—C12	−158.8 (4)	C12—Fe1—C17—C18	−117.1 (2)
C16—Fe1—C11—C12	123.4 (2)	C11—Fe1—C17—C18	−159.8 (2)
C18—Fe1—C11—C12	44.6 (5)	C14—Fe1—C17—C16	−157.6 (4)
C14—Fe1—C11—C15	37.0 (2)	C20—Fe1—C17—C16	−38.0 (2)
C20—Fe1—C11—C15	−76.3 (2)	C13—Fe1—C17—C16	165.91 (19)
C13—Fe1—C11—C15	80.9 (2)	C15—Fe1—C17—C16	45.2 (5)
C17—Fe1—C11—C15	−161.6 (2)	C19—Fe1—C17—C16	−81.9 (2)
C19—Fe1—C11—C15	−41.1 (5)	C18—Fe1—C17—C16	−119.9 (3)
C16—Fe1—C11—C15	−119.0 (2)	C12—Fe1—C17—C16	123.0 (2)
C18—Fe1—C11—C15	162.2 (3)	C11—Fe1—C17—C16	80.3 (2)
C12—Fe1—C11—C15	117.6 (3)	C16—C17—C18—C19	−0.2 (4)
C14—Fe1—C11—B1	155.8 (3)	Fe1—C17—C18—C19	−59.6 (2)
C20—Fe1—C11—B1	42.5 (4)	C16—C17—C18—Fe1	59.3 (2)
C13—Fe1—C11—B1	−160.3 (3)	C14—Fe1—C18—C17	165.3 (2)
C17—Fe1—C11—B1	−42.8 (3)	C20—Fe1—C18—C17	−81.4 (2)
C15—Fe1—C11—B1	118.8 (4)	C13—Fe1—C18—C17	123.7 (2)
C19—Fe1—C11—B1	77.7 (5)	C15—Fe1—C18—C17	−164.8 (4)
C16—Fe1—C11—B1	−0.2 (3)	C19—Fe1—C18—C17	−118.6 (3)
C18—Fe1—C11—B1	−79.0 (5)	C16—Fe1—C18—C17	−37.3 (2)
C12—Fe1—C11—B1	−123.6 (4)	C12—Fe1—C18—C17	82.3 (3)
C15—C11—C12—C13	−0.8 (4)	C11—Fe1—C18—C17	49.8 (5)
B1—C11—C12—C13	−178.6 (3)	C14—Fe1—C18—C19	−76.1 (3)
Fe1—C11—C12—C13	58.1 (2)	C20—Fe1—C18—C19	37.2 (2)
C15—C11—C12—Fe1	−58.8 (2)	C13—Fe1—C18—C19	−117.6 (2)
B1—C11—C12—Fe1	123.4 (3)	C17—Fe1—C18—C19	118.6 (3)
C14—Fe1—C12—C13	−38.1 (2)	C15—Fe1—C18—C19	−46.1 (5)
C20—Fe1—C12—C13	−160.8 (4)	C16—Fe1—C18—C19	81.4 (2)
C17—Fe1—C12—C13	120.0 (2)	C12—Fe1—C18—C19	−159.1 (2)
C15—Fe1—C12—C13	−82.3 (2)	C11—Fe1—C18—C19	168.4 (3)
C19—Fe1—C12—C13	41.5 (5)	C17—C18—C19—C20	0.7 (4)
C16—Fe1—C12—C13	162.1 (2)	Fe1—C18—C19—C20	−58.9 (2)
C18—Fe1—C12—C13	77.2 (3)	C17—C18—C19—Fe1	59.6 (2)
C11—Fe1—C12—C13	−121.1 (3)	C14—Fe1—C19—C20	−118.6 (2)
C14—Fe1—C12—C11	83.0 (2)	C13—Fe1—C19—C20	−160.4 (2)
C20—Fe1—C12—C11	−39.8 (6)	C17—Fe1—C19—C20	82.2 (2)
C13—Fe1—C12—C11	121.1 (3)	C15—Fe1—C19—C20	−77.7 (3)
C17—Fe1—C12—C11	−118.9 (2)	C16—Fe1—C19—C20	38.4 (2)
C15—Fe1—C12—C11	38.77 (19)	C18—Fe1—C19—C20	120.0 (3)
C19—Fe1—C12—C11	162.6 (3)	C12—Fe1—C19—C20	169.6 (3)
C16—Fe1—C12—C11	−76.8 (2)	C11—Fe1—C19—C20	−46.6 (5)
C18—Fe1—C12—C11	−161.7 (2)	C14—Fe1—C19—C18	121.4 (2)
C11—C12—C13—C14	0.3 (4)	C20—Fe1—C19—C18	−120.0 (3)
Fe1—C12—C13—C14	59.2 (2)	C13—Fe1—C19—C18	79.5 (3)
C11—C12—C13—Fe1	−58.9 (2)	C17—Fe1—C19—C18	−37.9 (2)
C20—Fe1—C13—C14	47.2 (4)	C15—Fe1—C19—C18	162.3 (2)
C17—Fe1—C13—C14	161.3 (2)	C16—Fe1—C19—C18	−81.7 (2)
C15—Fe1—C13—C14	−38.1 (2)	C12—Fe1—C19—C18	49.6 (4)
C19—Fe1—C13—C14	79.1 (3)	C11—Fe1—C19—C18	−166.6 (4)
C16—Fe1—C13—C14	−169.3 (4)	C18—C19—C20—C16	−0.9 (4)
C18—Fe1—C13—C14	120.8 (2)	Fe1—C19—C20—C16	−59.9 (2)
C12—Fe1—C13—C14	−118.6 (3)	C18—C19—C20—Fe1	59.1 (2)
C11—Fe1—C13—C14	−82.1 (2)	C17—C16—C20—C19	0.7 (4)
C14—Fe1—C13—C12	118.6 (3)	Fe1—C16—C20—C19	60.0 (2)
C20—Fe1—C13—C12	165.8 (3)	C17—C16—C20—Fe1	−59.3 (2)
C17—Fe1—C13—C12	−80.1 (2)	C14—Fe1—C20—C19	78.5 (3)
C15—Fe1—C13—C12	80.5 (2)	C13—Fe1—C20—C19	44.7 (5)
C19—Fe1—C13—C12	−162.3 (2)	C17—Fe1—C20—C19	−80.7 (2)
C16—Fe1—C13—C12	−50.7 (5)	C15—Fe1—C20—C19	121.3 (2)
C18—Fe1—C13—C12	−120.6 (2)	C16—Fe1—C20—C19	−118.3 (3)
C11—Fe1—C13—C12	36.5 (2)	C18—Fe1—C20—C19	−37.2 (2)
C12—C13—C14—C15	0.3 (4)	C12—Fe1—C20—C19	−166.6 (4)
Fe1—C13—C14—C15	60.3 (2)	C11—Fe1—C20—C19	163.1 (2)
C12—C13—C14—Fe1	−60.0 (2)	C14—Fe1—C20—C16	−163.2 (2)
C20—Fe1—C14—C13	−159.5 (2)	C13—Fe1—C20—C16	163.0 (3)
C17—Fe1—C14—C13	−49.1 (5)	C17—Fe1—C20—C16	37.6 (2)
C15—Fe1—C14—C13	118.6 (3)	C15—Fe1—C20—C16	−120.4 (2)
C19—Fe1—C14—C13	−118.0 (2)	C19—Fe1—C20—C16	118.3 (3)
C16—Fe1—C14—C13	171.1 (3)	C18—Fe1—C20—C16	81.1 (2)
C18—Fe1—C14—C13	−77.0 (2)	C12—Fe1—C20—C16	−48.3 (6)
C12—Fe1—C14—C13	38.1 (2)	C11—Fe1—C20—C16	−78.6 (2)
C11—Fe1—C14—C13	81.5 (2)	B1—N3—C21—C23	−88.3 (5)
C20—Fe1—C14—C15	81.9 (2)	B1—N3—C21—C24	33.5 (5)
C13—Fe1—C14—C15	−118.6 (3)	B1—N3—C21—C22	152.6 (4)
C17—Fe1—C14—C15	−167.7 (4)	C21—N3—B1—C11	173.2 (3)
C19—Fe1—C14—C15	123.4 (2)	C21—N3—B1—N2	−63.0 (5)
C16—Fe1—C14—C15	52.5 (4)	C21—N3—B1—N1	43.9 (5)
C18—Fe1—C14—C15	164.4 (2)	C12—C11—B1—N3	−144.1 (3)
C12—Fe1—C14—C15	−80.5 (2)	C15—C11—B1—N3	38.5 (5)
C11—Fe1—C14—C15	−37.0 (2)	Fe1—C11—B1—N3	−50.9 (4)
C13—C14—C15—C11	−0.8 (4)	C12—C11—B1—N2	89.2 (4)
Fe1—C14—C15—C11	59.5 (2)	C15—C11—B1—N2	−88.2 (4)
C13—C14—C15—Fe1	−60.3 (2)	Fe1—C11—B1—N2	−177.5 (2)
C12—C11—C15—C14	1.0 (4)	C12—C11—B1—N1	−10.2 (5)
B1—C11—C15—C14	178.8 (3)	C15—C11—B1—N1	172.4 (3)
Fe1—C11—C15—C14	−58.4 (2)	Fe1—C11—B1—N1	83.0 (3)
C12—C11—C15—Fe1	59.3 (2)	C10—N2—B1—N3	−53.7 (5)
B1—C11—C15—Fe1	−122.8 (3)	C6—N2—B1—N3	129.4 (3)
C20—Fe1—C15—C14	−116.4 (2)	C10—N2—B1—C11	72.6 (4)
C13—Fe1—C15—C14	38.1 (2)	C6—N2—B1—C11	−104.2 (3)
C17—Fe1—C15—C14	168.0 (4)	C10—N2—B1—N1	−176.3 (3)
C19—Fe1—C15—C14	−74.5 (3)	C6—N2—B1—N1	6.8 (3)
C16—Fe1—C15—C14	−158.7 (2)	C1—N1—B1—N3	58.4 (5)
C18—Fe1—C15—C14	−40.3 (5)	C5—N1—B1—N3	−124.2 (3)
C12—Fe1—C15—C14	82.2 (2)	C1—N1—B1—C11	−72.6 (4)
C11—Fe1—C15—C14	120.5 (3)	C5—N1—B1—C11	104.7 (3)
C14—Fe1—C15—C11	−120.5 (3)	C1—N1—B1—N2	177.1 (3)
C20—Fe1—C15—C11	123.1 (2)	C5—N1—B1—N2	−5.6 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C2—H2A···C12^i	0.95	2.79	3.695 (5)	159
C2—H2A···C13^i	0.95	2.77	3.628 (5)	150
C3—H3A···Br1^ii	0.95	2.90	3.647 (4)	136
C4—H4A···Br1	0.95	2.73	3.599 (3)	152
C7—H7A···Br1	0.95	3.00	3.844 (4)	148
C12—H12A···Br1^iii	0.95	3.03	3.605 (3)	121

Symmetry codes: (i) x+1, y, z; (ii) −x+2, −y, −z+1; (iii) −x+1, −y, −z+1.

(IIIb) (2,2'-Bipyridyl)(ferrocenyl)(4-methoxyphenylamino)boronium hexafluoridophosphate acetonitrile hemisolvate

Crystal data

[Fe(C5H5)(C22H20BN3O)]PF6·0.5C2H3N	F(000) = 2616
Mr = 639.66	Dx = 1.550 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 333 reflections
a = 13.0348 (18) Å	θ = 3–23°
b = 23.772 (2) Å	µ = 0.68 mm^−1
c = 17.7107 (15) Å	T = 146 K
β = 92.499 (9)°	Block, black
V = 5482.6 (10) Å^3	0.40 × 0.36 × 0.34 mm
Z = 8

Data collection

Siemens SMART 1K CCD diffractometer	11974 independent reflections
Radiation source: normal-focus sealed tube	8655 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.067
ω scans	θmax = 27.0°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 2000)	h = −16→16
Tmin = 0.749, Tmax = 0.794	k = −30→30
93552 measured reflections	l = −22→22

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)] = 0.042	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.094	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.031P)^2 + 5.5P] where P = (Fo^2 + 2Fc^2)/3
11974 reflections	(Δ/σ)max = 0.001
757 parameters	Δρmax = 0.62 e Å^−3
0 restraints	Δρmin = −0.50 e Å^−3

Special details

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
Fe1A	0.78088 (3)	0.617193 (14)	0.112482 (18)	0.02234 (9)
Fe1B	0.81629 (3)	0.224368 (15)	0.740027 (19)	0.02421 (9)
P1A	0.78405 (5)	0.58125 (3)	0.51205 (4)	0.02990 (16)
P1B	0.75601 (6)	0.47158 (3)	0.85375 (4)	0.03551 (18)
F1A	0.79295 (15)	0.51441 (7)	0.51724 (10)	0.0548 (5)
F2A	0.66346 (13)	0.57856 (8)	0.52193 (11)	0.0599 (5)
F3A	0.80399 (14)	0.58599 (8)	0.60156 (9)	0.0507 (5)
F4A	0.77626 (11)	0.64851 (6)	0.50695 (8)	0.0348 (4)
F5A	0.90477 (11)	0.58466 (7)	0.50073 (9)	0.0394 (4)
F6A	0.76410 (13)	0.57722 (7)	0.42225 (8)	0.0416 (4)
F1B	0.83977 (19)	0.52007 (8)	0.85852 (12)	0.0795 (7)
F2B	0.78154 (17)	0.45908 (8)	0.93952 (10)	0.0684 (6)
F3B	0.84225 (14)	0.42965 (8)	0.82733 (13)	0.0705 (6)
F4B	0.67454 (19)	0.42263 (13)	0.85042 (16)	0.1127 (11)
F5B	0.7300 (2)	0.48351 (13)	0.76796 (11)	0.1221 (12)
F6B	0.67150 (18)	0.51495 (12)	0.87659 (13)	0.0983 (9)
O1A	0.58522 (14)	0.24304 (7)	0.06697 (10)	0.0354 (4)
O1B	0.23170 (14)	0.18384 (9)	0.97633 (10)	0.0381 (5)
N1A	0.80428 (14)	0.48335 (8)	0.24063 (11)	0.0208 (4)
N2A	0.62533 (15)	0.48220 (8)	0.25757 (11)	0.0229 (4)
N3A	0.67992 (17)	0.46926 (9)	0.12082 (12)	0.0267 (5)
H3A	0.677 (2)	0.4879 (12)	0.0830 (16)	0.032*
N1B	0.52375 (14)	0.26928 (8)	0.69780 (10)	0.0215 (4)
N2B	0.49225 (14)	0.18246 (8)	0.63600 (10)	0.0208 (4)
N3B	0.55261 (16)	0.17871 (9)	0.77792 (11)	0.0242 (5)
H3B	0.605 (2)	0.1719 (11)	0.8009 (15)	0.029*
N4	0.6325 (3)	0.42100 (14)	0.57484 (18)	0.0657 (9)
C1A	0.89974 (19)	0.48524 (10)	0.21724 (14)	0.0266 (5)
H1A	0.9112	0.4941	0.1660	0.032*
C2A	0.9824 (2)	0.47446 (11)	0.26648 (16)	0.0320 (6)
H2A	1.0504	0.4759	0.2493	0.038*
C3A	0.9652 (2)	0.46157 (11)	0.34110 (15)	0.0333 (6)
H3C	1.0215	0.4539	0.3755	0.040*
C4A	0.8661 (2)	0.45982 (10)	0.36532 (14)	0.0288 (6)
H4A	0.8530	0.4510	0.4163	0.035*
C5A	0.78641 (18)	0.47131 (10)	0.31351 (13)	0.0224 (5)
C6A	0.67607 (18)	0.47121 (10)	0.32443 (13)	0.0229 (5)
C7A	0.6250 (2)	0.46099 (11)	0.38934 (15)	0.0312 (6)
H7A	0.6616	0.4543	0.4360	0.037*
C8A	0.5191 (2)	0.46077 (12)	0.38473 (17)	0.0389 (7)
H8A	0.4817	0.4543	0.4288	0.047*
C9A	0.4672 (2)	0.46999 (12)	0.31577 (17)	0.0376 (7)
H9A	0.3943	0.4687	0.3121	0.045*
C10A	0.52219 (19)	0.48112 (10)	0.25242 (16)	0.0305 (6)
H10A	0.4870	0.4880	0.2052	0.037*
C11A	0.69726 (18)	0.56702 (10)	0.18218 (13)	0.0226 (5)
C12A	0.75603 (19)	0.60795 (10)	0.22514 (13)	0.0257 (5)
H12A	0.8063	0.5997	0.2640	0.031*
C13A	0.7272 (2)	0.66277 (11)	0.20044 (14)	0.0302 (6)
H13A	0.7547	0.6972	0.2196	0.036*
C14A	0.6501 (2)	0.65697 (11)	0.14208 (15)	0.0312 (6)
H14A	0.6168	0.6869	0.1153	0.037*
C15A	0.63122 (19)	0.59880 (11)	0.13062 (14)	0.0283 (6)
H15A	0.5829	0.5833	0.0947	0.034*
C16A	0.8656 (2)	0.56791 (11)	0.04346 (14)	0.0304 (6)
H16A	0.8643	0.5280	0.0407	0.036*
C17A	0.9314 (2)	0.60047 (11)	0.09203 (14)	0.0308 (6)
H17A	0.9816	0.5863	0.1276	0.037*
C18A	0.9088 (2)	0.65788 (11)	0.07793 (14)	0.0306 (6)
H18A	0.9415	0.6891	0.1024	0.037*
C19A	0.8292 (2)	0.66088 (11)	0.02105 (14)	0.0312 (6)
H19A	0.7991	0.6943	0.0008	0.037*
C20A	0.8023 (2)	0.60515 (11)	−0.00021 (14)	0.0315 (6)
H20A	0.7510	0.5946	−0.0372	0.038*
C21A	0.65615 (18)	0.41218 (10)	0.11006 (13)	0.0235 (5)
C22A	0.67626 (18)	0.37207 (10)	0.16550 (13)	0.0248 (5)
H22A	0.7064	0.3835	0.2129	0.030*
C23A	0.65339 (18)	0.31533 (10)	0.15350 (13)	0.0248 (5)
H23A	0.6678	0.2887	0.1925	0.030*
C24A	0.60978 (18)	0.29801 (11)	0.08489 (14)	0.0266 (5)
C25A	0.58909 (19)	0.33780 (11)	0.02871 (14)	0.0301 (6)
H25A	0.5592	0.3262	−0.0186	0.036*
C26A	0.61136 (19)	0.39356 (11)	0.04088 (14)	0.0278 (6)
H26A	0.5962	0.4201	0.0018	0.033*
C27A	0.6093 (2)	0.20168 (11)	0.12264 (16)	0.0351 (6)
H27A	0.5746	0.2108	0.1691	0.053*
H27B	0.6837	0.2009	0.1332	0.053*
H27C	0.5862	0.1647	0.1041	0.053*
C1B	0.55390 (19)	0.31286 (11)	0.74097 (14)	0.0271 (6)
H1B	0.6009	0.3069	0.7827	0.032*
C2B	0.5178 (2)	0.36628 (11)	0.72581 (15)	0.0317 (6)
H2B	0.5398	0.3971	0.7566	0.038*
C3B	0.4487 (2)	0.37453 (11)	0.66484 (15)	0.0318 (6)
H3D	0.4236	0.4112	0.6535	0.038*
C4B	0.41642 (19)	0.32940 (11)	0.62065 (14)	0.0275 (6)
H4B	0.3688	0.3344	0.5790	0.033*
C5B	0.45543 (17)	0.27697 (10)	0.63876 (13)	0.0215 (5)
C6B	0.43531 (17)	0.22330 (10)	0.60112 (12)	0.0219 (5)
C7B	0.36931 (18)	0.21147 (11)	0.53968 (13)	0.0269 (6)
H7B	0.3298	0.2403	0.5153	0.032*
C8B	0.36281 (19)	0.15632 (11)	0.51488 (14)	0.0286 (6)
H8B	0.3177	0.1468	0.4733	0.034*
C9B	0.42205 (19)	0.11506 (11)	0.55074 (14)	0.0288 (6)
H9B	0.4177	0.0772	0.5338	0.035*
C10B	0.48759 (18)	0.12924 (10)	0.61133 (13)	0.0243 (5)
H10B	0.5293	0.1012	0.6354	0.029*
C11B	0.68261 (18)	0.20374 (10)	0.67946 (12)	0.0215 (5)
C12B	0.73876 (18)	0.24612 (11)	0.64096 (13)	0.0251 (5)
H12B	0.7138	0.2825	0.6276	0.030*
C13B	0.83770 (19)	0.22498 (12)	0.62606 (13)	0.0297 (6)
H13B	0.8900	0.2447	0.6013	0.036*
C14B	0.8447 (2)	0.16951 (11)	0.65444 (14)	0.0308 (6)
H14B	0.9026	0.1454	0.6521	0.037*
C15B	0.75044 (18)	0.15615 (11)	0.68708 (14)	0.0264 (5)
H15B	0.7346	0.1214	0.7103	0.032*
C16B	0.7879 (2)	0.24132 (12)	0.85122 (14)	0.0334 (6)
H16B	0.7240	0.2373	0.8745	0.040*
C17B	0.8230 (2)	0.29039 (13)	0.81568 (15)	0.0413 (7)
H17B	0.7869	0.3250	0.8111	0.050*
C18B	0.9194 (2)	0.27933 (16)	0.78850 (16)	0.0493 (9)
H18B	0.9604	0.3051	0.7620	0.059*
C19B	0.9462 (2)	0.22346 (17)	0.80695 (16)	0.0534 (9)
H19B	1.0083	0.2051	0.7953	0.064*
C20B	0.8634 (2)	0.19925 (14)	0.84631 (15)	0.0425 (7)
H20B	0.8600	0.1620	0.8654	0.051*
C21B	0.46917 (18)	0.18212 (9)	0.82458 (13)	0.0212 (5)
C22B	0.36772 (18)	0.18535 (10)	0.79702 (13)	0.0246 (5)
H22B	0.3536	0.1868	0.7440	0.030*
C23B	0.28630 (18)	0.18646 (10)	0.84568 (13)	0.0243 (5)
H23B	0.2177	0.1888	0.8256	0.029*
C24B	0.30513 (19)	0.18420 (10)	0.92290 (14)	0.0263 (5)
C25B	0.40622 (19)	0.18209 (11)	0.95111 (14)	0.0309 (6)
H25B	0.4201	0.1813	1.0042	0.037*
C26B	0.48633 (19)	0.18109 (10)	0.90323 (13)	0.0265 (5)
H26B	0.5548	0.1797	0.9239	0.032*
C27B	0.1273 (2)	0.18741 (12)	0.95064 (15)	0.0347 (6)
H27D	0.1107	0.1558	0.9168	0.052*
H27E	0.1159	0.2229	0.9233	0.052*
H27F	0.0833	0.1861	0.9940	0.052*
C28	0.8194 (3)	0.40745 (16)	0.6287 (2)	0.0639 (10)
H28A	0.8303	0.4303	0.6744	0.096*
H28B	0.8675	0.4193	0.5907	0.096*
H28C	0.8311	0.3677	0.6411	0.096*
C29	0.7151 (3)	0.41491 (14)	0.59888 (18)	0.0518 (9)
B1A	0.7004 (2)	0.50055 (12)	0.19099 (15)	0.0236 (6)
B1B	0.5677 (2)	0.20604 (11)	0.70491 (15)	0.0212 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1A	0.02710 (19)	0.02093 (18)	0.01854 (17)	0.00039 (14)	−0.00414 (13)	0.00116 (14)
Fe1B	0.02164 (18)	0.0311 (2)	0.01948 (17)	−0.00483 (15)	−0.00341 (13)	−0.00096 (15)
P1A	0.0281 (4)	0.0315 (4)	0.0296 (4)	−0.0026 (3)	−0.0039 (3)	0.0047 (3)
P1B	0.0364 (4)	0.0387 (4)	0.0303 (4)	0.0093 (3)	−0.0111 (3)	−0.0016 (3)
F1A	0.0723 (13)	0.0320 (10)	0.0595 (12)	−0.0055 (9)	−0.0052 (10)	0.0122 (8)
F2A	0.0293 (9)	0.0743 (14)	0.0765 (13)	−0.0127 (9)	0.0057 (9)	0.0177 (11)
F3A	0.0582 (11)	0.0666 (12)	0.0270 (9)	0.0151 (9)	−0.0007 (8)	0.0072 (8)
F4A	0.0362 (8)	0.0314 (8)	0.0364 (8)	0.0029 (7)	−0.0037 (7)	−0.0014 (7)
F5A	0.0277 (8)	0.0463 (10)	0.0438 (9)	0.0043 (7)	−0.0018 (7)	−0.0015 (8)
F6A	0.0543 (10)	0.0373 (9)	0.0318 (8)	−0.0003 (8)	−0.0148 (7)	−0.0034 (7)
F1B	0.1226 (19)	0.0422 (12)	0.0781 (15)	−0.0298 (12)	0.0556 (14)	−0.0139 (10)
F2B	0.0925 (16)	0.0661 (13)	0.0441 (11)	−0.0238 (11)	−0.0260 (10)	0.0242 (10)
F3B	0.0498 (11)	0.0481 (11)	0.1109 (17)	0.0204 (9)	−0.0275 (11)	−0.0328 (11)
F4B	0.0767 (17)	0.147 (3)	0.114 (2)	−0.0667 (17)	0.0078 (15)	−0.0691 (19)
F5B	0.177 (3)	0.159 (3)	0.0279 (11)	0.103 (2)	−0.0230 (14)	−0.0113 (13)
F6B	0.0737 (15)	0.139 (2)	0.0793 (16)	0.0633 (15)	−0.0268 (12)	−0.0587 (15)
O1A	0.0378 (11)	0.0276 (10)	0.0398 (11)	−0.0018 (8)	−0.0108 (9)	−0.0091 (8)
O1B	0.0274 (10)	0.0635 (14)	0.0233 (9)	0.0038 (9)	0.0019 (8)	0.0006 (9)
N1A	0.0227 (11)	0.0166 (10)	0.0229 (10)	0.0020 (8)	−0.0015 (8)	0.0001 (8)
N2A	0.0235 (11)	0.0190 (10)	0.0260 (11)	0.0007 (8)	−0.0017 (8)	−0.0006 (8)
N3A	0.0347 (12)	0.0249 (12)	0.0201 (11)	0.0006 (9)	−0.0039 (9)	0.0042 (9)
N1B	0.0200 (10)	0.0246 (11)	0.0198 (10)	−0.0002 (8)	−0.0002 (8)	0.0000 (8)
N2B	0.0178 (10)	0.0249 (11)	0.0196 (10)	−0.0007 (8)	0.0004 (8)	0.0020 (8)
N3B	0.0190 (10)	0.0302 (12)	0.0230 (10)	0.0016 (9)	−0.0047 (8)	0.0049 (9)
N4	0.081 (2)	0.064 (2)	0.0537 (19)	−0.0114 (18)	0.0211 (18)	−0.0005 (16)
C1A	0.0282 (14)	0.0248 (13)	0.0270 (13)	0.0026 (10)	0.0029 (10)	0.0010 (10)
C2A	0.0211 (13)	0.0297 (14)	0.0449 (16)	0.0025 (11)	−0.0003 (11)	−0.0008 (12)
C3A	0.0273 (14)	0.0320 (15)	0.0392 (16)	0.0050 (11)	−0.0131 (12)	−0.0007 (12)
C4A	0.0342 (15)	0.0274 (14)	0.0241 (13)	−0.0003 (11)	−0.0075 (11)	0.0020 (10)
C5A	0.0274 (13)	0.0169 (12)	0.0226 (12)	−0.0014 (10)	−0.0022 (10)	0.0003 (9)
C6A	0.0275 (13)	0.0171 (12)	0.0240 (12)	−0.0013 (10)	−0.0013 (10)	0.0002 (10)
C7A	0.0343 (15)	0.0293 (14)	0.0300 (14)	−0.0038 (11)	0.0027 (11)	0.0019 (11)
C8A	0.0400 (17)	0.0369 (16)	0.0409 (16)	−0.0050 (13)	0.0128 (13)	0.0034 (13)
C9A	0.0234 (14)	0.0337 (16)	0.0562 (19)	−0.0008 (11)	0.0078 (13)	0.0010 (13)
C10A	0.0244 (13)	0.0240 (14)	0.0425 (16)	0.0026 (10)	−0.0045 (11)	−0.0016 (11)
C11A	0.0236 (12)	0.0245 (13)	0.0199 (12)	0.0028 (10)	0.0019 (9)	0.0018 (10)
C12A	0.0320 (14)	0.0258 (14)	0.0191 (12)	0.0033 (11)	−0.0011 (10)	−0.0002 (10)
C13A	0.0421 (16)	0.0207 (13)	0.0279 (13)	0.0031 (11)	0.0025 (11)	−0.0027 (11)
C14A	0.0344 (15)	0.0263 (14)	0.0330 (14)	0.0099 (11)	0.0014 (11)	0.0062 (11)
C15A	0.0243 (13)	0.0293 (14)	0.0309 (14)	0.0044 (11)	−0.0040 (11)	0.0039 (11)
C16A	0.0393 (15)	0.0282 (14)	0.0239 (13)	0.0007 (11)	0.0057 (11)	−0.0008 (11)
C17A	0.0300 (14)	0.0362 (15)	0.0264 (13)	0.0025 (11)	0.0020 (11)	0.0044 (11)
C18A	0.0319 (14)	0.0290 (14)	0.0308 (14)	−0.0047 (11)	−0.0004 (11)	0.0006 (11)
C19A	0.0379 (15)	0.0302 (14)	0.0255 (13)	−0.0014 (12)	−0.0006 (11)	0.0078 (11)
C20A	0.0409 (16)	0.0333 (15)	0.0200 (12)	−0.0047 (12)	−0.0018 (11)	0.0004 (11)
C21A	0.0207 (12)	0.0270 (13)	0.0226 (12)	0.0000 (10)	−0.0019 (10)	−0.0025 (10)
C22A	0.0258 (13)	0.0284 (14)	0.0197 (12)	0.0004 (10)	−0.0050 (10)	−0.0036 (10)
C23A	0.0236 (13)	0.0274 (13)	0.0233 (12)	0.0017 (10)	−0.0015 (10)	−0.0010 (10)
C24A	0.0202 (12)	0.0282 (14)	0.0310 (14)	0.0001 (10)	−0.0011 (10)	−0.0079 (11)
C25A	0.0274 (13)	0.0375 (15)	0.0248 (13)	0.0005 (11)	−0.0076 (10)	−0.0081 (11)
C26A	0.0273 (13)	0.0336 (15)	0.0221 (12)	0.0028 (11)	−0.0045 (10)	0.0007 (11)
C27A	0.0384 (16)	0.0262 (14)	0.0408 (16)	−0.0037 (12)	0.0025 (12)	−0.0081 (12)
C1B	0.0248 (13)	0.0307 (14)	0.0253 (13)	0.0004 (11)	−0.0026 (10)	−0.0056 (11)
C2B	0.0285 (14)	0.0303 (15)	0.0363 (15)	0.0008 (11)	0.0027 (11)	−0.0076 (12)
C3B	0.0293 (14)	0.0268 (14)	0.0396 (15)	0.0058 (11)	0.0047 (12)	0.0041 (12)
C4B	0.0252 (13)	0.0306 (14)	0.0267 (13)	0.0030 (11)	0.0007 (10)	0.0029 (11)
C5B	0.0175 (11)	0.0277 (13)	0.0193 (11)	0.0000 (10)	0.0016 (9)	0.0029 (10)
C6B	0.0189 (12)	0.0287 (13)	0.0181 (11)	−0.0013 (10)	0.0024 (9)	0.0042 (10)
C7B	0.0224 (12)	0.0363 (15)	0.0218 (12)	0.0002 (11)	−0.0014 (10)	0.0050 (11)
C8B	0.0246 (13)	0.0399 (16)	0.0209 (12)	−0.0075 (11)	−0.0029 (10)	−0.0015 (11)
C9B	0.0294 (14)	0.0312 (14)	0.0258 (13)	−0.0069 (11)	0.0018 (10)	−0.0050 (11)
C10B	0.0240 (13)	0.0239 (13)	0.0250 (12)	−0.0022 (10)	0.0008 (10)	0.0005 (10)
C11B	0.0225 (12)	0.0243 (12)	0.0173 (11)	−0.0027 (10)	−0.0058 (9)	−0.0033 (9)
C12B	0.0261 (13)	0.0296 (14)	0.0192 (12)	−0.0035 (10)	−0.0023 (10)	0.0002 (10)
C13B	0.0251 (13)	0.0439 (16)	0.0201 (12)	−0.0082 (12)	0.0004 (10)	−0.0027 (11)
C14B	0.0261 (14)	0.0354 (15)	0.0307 (14)	0.0044 (11)	−0.0010 (11)	−0.0096 (12)
C15B	0.0244 (13)	0.0255 (13)	0.0289 (13)	−0.0002 (10)	−0.0026 (10)	−0.0043 (11)
C16B	0.0335 (15)	0.0462 (17)	0.0201 (13)	−0.0086 (13)	−0.0020 (11)	−0.0079 (12)
C17B	0.056 (2)	0.0405 (17)	0.0266 (14)	−0.0121 (14)	−0.0099 (13)	−0.0098 (12)
C18B	0.0448 (19)	0.073 (2)	0.0299 (15)	−0.0297 (17)	−0.0050 (13)	−0.0061 (15)
C19B	0.0231 (15)	0.103 (3)	0.0331 (16)	0.0069 (17)	−0.0133 (12)	−0.0176 (18)
C20B	0.0512 (19)	0.0503 (19)	0.0246 (14)	0.0007 (15)	−0.0142 (13)	0.0045 (13)
C21B	0.0253 (12)	0.0165 (12)	0.0215 (12)	−0.0017 (9)	−0.0010 (10)	0.0023 (9)
C22B	0.0269 (13)	0.0293 (14)	0.0171 (11)	−0.0018 (10)	−0.0054 (10)	0.0023 (10)
C23B	0.0231 (12)	0.0269 (13)	0.0226 (12)	−0.0006 (10)	−0.0038 (10)	0.0018 (10)
C24B	0.0273 (13)	0.0274 (13)	0.0243 (13)	−0.0002 (11)	0.0019 (10)	−0.0013 (10)
C25B	0.0314 (14)	0.0431 (16)	0.0178 (12)	0.0005 (12)	−0.0036 (10)	−0.0008 (11)
C26B	0.0238 (13)	0.0315 (14)	0.0235 (12)	0.0009 (11)	−0.0064 (10)	0.0024 (11)
C27B	0.0285 (14)	0.0441 (17)	0.0318 (15)	0.0061 (12)	0.0039 (11)	−0.0019 (12)
C28	0.092 (3)	0.054 (2)	0.046 (2)	−0.001 (2)	0.0006 (19)	−0.0041 (17)
C29	0.080 (3)	0.0398 (19)	0.0369 (18)	−0.0107 (19)	0.0154 (18)	−0.0005 (14)
B1A	0.0206 (14)	0.0264 (15)	0.0237 (14)	0.0010 (11)	−0.0008 (11)	0.0035 (11)
B1B	0.0207 (13)	0.0205 (14)	0.0219 (13)	−0.0007 (11)	−0.0043 (11)	−0.0003 (11)

Geometric parameters (Å, º)

Fe1A—C14A	2.038 (3)	C14A—H14A	0.9500
Fe1A—C15A	2.038 (3)	C15A—H15A	0.9500
Fe1A—C18A	2.045 (3)	C16A—C20A	1.417 (4)
Fe1A—C13A	2.046 (3)	C16A—C17A	1.418 (4)
Fe1A—C19A	2.046 (3)	C16A—H16A	0.9500
Fe1A—C12A	2.047 (2)	C17A—C18A	1.416 (4)
Fe1A—C20A	2.047 (3)	C17A—H17A	0.9500
Fe1A—C17A	2.049 (3)	C18A—C19A	1.417 (3)
Fe1A—C16A	2.051 (3)	C18A—H18A	0.9500
Fe1A—C11A	2.062 (2)	C19A—C20A	1.417 (4)
Fe1B—C19B	2.024 (3)	C19A—H19A	0.9500
Fe1B—C18B	2.038 (3)	C20A—H20A	0.9500
Fe1B—C20B	2.043 (3)	C21A—C22A	1.385 (3)
Fe1B—C15B	2.043 (2)	C21A—C26A	1.405 (3)
Fe1B—C14B	2.046 (3)	C22A—C23A	1.396 (3)
Fe1B—C13B	2.050 (2)	C22A—H22A	0.9500
Fe1B—C12B	2.052 (2)	C23A—C24A	1.382 (3)
Fe1B—C16B	2.059 (3)	C23A—H23A	0.9500
Fe1B—C17B	2.063 (3)	C24A—C25A	1.391 (4)
Fe1B—C11B	2.065 (2)	C25A—C26A	1.372 (4)
P1A—F2A	1.5903 (18)	C25A—H25A	0.9500
P1A—F1A	1.5956 (18)	C26A—H26A	0.9500
P1A—F5A	1.5971 (16)	C27A—H27A	0.9800
P1A—F3A	1.5992 (17)	C27A—H27B	0.9800
P1A—F6A	1.6031 (16)	C27A—H27C	0.9800
P1A—F4A	1.6043 (16)	C1B—C2B	1.377 (4)
P1B—F5B	1.568 (2)	C1B—H1B	0.9500
P1B—F2B	1.5692 (18)	C2B—C3B	1.389 (4)
P1B—F6B	1.574 (2)	C2B—H2B	0.9500
P1B—F4B	1.575 (2)	C3B—C4B	1.383 (4)
P1B—F1B	1.587 (2)	C3B—H3D	0.9500
P1B—F3B	1.588 (2)	C4B—C5B	1.379 (3)
O1A—C24A	1.379 (3)	C4B—H4B	0.9500
O1A—C27A	1.418 (3)	C5B—C6B	1.458 (3)
O1B—C24B	1.375 (3)	C6B—C7B	1.386 (3)
O1B—C27B	1.418 (3)	C7B—C8B	1.384 (4)
N1A—C1A	1.329 (3)	C7B—H7B	0.9500
N1A—C5A	1.352 (3)	C8B—C9B	1.385 (4)
N1A—B1A	1.634 (3)	C8B—H8B	0.9500
N2A—C10A	1.344 (3)	C9B—C10B	1.384 (3)
N2A—C6A	1.356 (3)	C9B—H9B	0.9500
N2A—B1A	1.625 (3)	C10B—H10B	0.9500
N3A—C21A	1.403 (3)	C11B—C12B	1.435 (3)
N3A—B1A	1.463 (3)	C11B—C15B	1.439 (3)
N3A—H3A	0.80 (3)	C11B—B1B	1.583 (4)
N1B—C1B	1.337 (3)	C12B—C13B	1.420 (4)
N1B—C5B	1.356 (3)	C12B—H12B	0.9500
N1B—B1B	1.612 (3)	C13B—C14B	1.413 (4)
N2B—C10B	1.339 (3)	C13B—H13B	0.9500
N2B—C6B	1.355 (3)	C14B—C15B	1.417 (4)
N2B—B1B	1.633 (3)	C14B—H14B	0.9500
N3B—C21B	1.397 (3)	C15B—H15B	0.9500
N3B—B1B	1.468 (3)	C16B—C20B	1.408 (4)
N3B—H3B	0.80 (3)	C16B—C17B	1.411 (4)
N4—C29	1.150 (5)	C16B—H16B	0.9500
C1A—C2A	1.381 (3)	C17B—C18B	1.391 (4)
C1A—H1A	0.9500	C17B—H17B	0.9500
C2A—C3A	1.384 (4)	C18B—C19B	1.408 (5)
C2A—H2A	0.9500	C18B—H18B	0.9500
C3A—C4A	1.379 (4)	C19B—C20B	1.431 (4)
C3A—H3C	0.9500	C19B—H19B	0.9500
C4A—C5A	1.383 (3)	C20B—H20B	0.9500
C4A—H4A	0.9500	C21B—C22B	1.392 (3)
C5A—C6A	1.459 (3)	C21B—C26B	1.401 (3)
C6A—C7A	1.375 (3)	C22B—C23B	1.396 (3)
C7A—C8A	1.379 (4)	C22B—H22B	0.9500
C7A—H7A	0.9500	C23B—C24B	1.380 (3)
C8A—C9A	1.388 (4)	C23B—H23B	0.9500
C8A—H8A	0.9500	C24B—C25B	1.390 (3)
C9A—C10A	1.383 (4)	C25B—C26B	1.374 (4)
C9A—H9A	0.9500	C25B—H25B	0.9500
C10A—H10A	0.9500	C26B—H26B	0.9500
C11A—C12A	1.436 (3)	C27B—H27D	0.9800
C11A—C15A	1.441 (3)	C27B—H27E	0.9800
C11A—B1A	1.588 (4)	C27B—H27F	0.9800
C12A—C13A	1.420 (3)	C28—C29	1.448 (5)
C12A—H12A	0.9500	C28—H28A	0.9800
C13A—C14A	1.417 (4)	C28—H28B	0.9800
C13A—H13A	0.9500	C28—H28C	0.9800
C14A—C15A	1.418 (4)
C14A—Fe1A—C15A	40.70 (10)	C14A—C15A—C11A	109.0 (2)
C14A—Fe1A—C18A	124.05 (11)	C14A—C15A—Fe1A	69.64 (15)
C15A—Fe1A—C18A	161.34 (10)	C11A—C15A—Fe1A	70.30 (14)
C14A—Fe1A—C13A	40.60 (10)	C14A—C15A—H15A	125.5
C15A—Fe1A—C13A	68.42 (11)	C11A—C15A—H15A	125.5
C18A—Fe1A—C13A	106.73 (11)	Fe1A—C15A—H15A	126.1
C14A—Fe1A—C19A	104.94 (11)	C20A—C16A—C17A	108.2 (2)
C15A—Fe1A—C19A	124.28 (10)	C20A—C16A—Fe1A	69.65 (15)
C18A—Fe1A—C19A	40.52 (10)	C17A—C16A—Fe1A	69.72 (15)
C13A—Fe1A—C19A	117.46 (11)	C20A—C16A—H16A	125.9
C14A—Fe1A—C12A	68.25 (10)	C17A—C16A—H16A	125.9
C15A—Fe1A—C12A	68.29 (10)	Fe1A—C16A—H16A	126.3
C18A—Fe1A—C12A	120.55 (10)	C18A—C17A—C16A	107.7 (2)
C13A—Fe1A—C12A	40.60 (9)	C18A—C17A—Fe1A	69.59 (15)
C19A—Fe1A—C12A	153.27 (10)	C16A—C17A—Fe1A	69.83 (15)
C14A—Fe1A—C20A	117.84 (11)	C18A—C17A—H17A	126.2
C15A—Fe1A—C20A	107.22 (11)	C16A—C17A—H17A	126.2
C18A—Fe1A—C20A	68.07 (10)	Fe1A—C17A—H17A	126.0
C13A—Fe1A—C20A	151.90 (10)	C17A—C18A—C19A	108.3 (2)
C19A—Fe1A—C20A	40.51 (10)	C17A—C18A—Fe1A	69.94 (15)
C12A—Fe1A—C20A	165.75 (10)	C19A—C18A—Fe1A	69.79 (15)
C14A—Fe1A—C17A	162.45 (11)	C17A—C18A—H18A	125.8
C15A—Fe1A—C17A	156.40 (10)	C19A—C18A—H18A	125.8
C18A—Fe1A—C17A	40.47 (10)	Fe1A—C18A—H18A	126.0
C13A—Fe1A—C17A	126.80 (11)	C18A—C19A—C20A	107.9 (2)
C19A—Fe1A—C17A	68.20 (10)	C18A—C19A—Fe1A	69.70 (15)
C12A—Fe1A—C17A	110.17 (10)	C20A—C19A—Fe1A	69.81 (14)
C20A—Fe1A—C17A	68.17 (10)	C18A—C19A—H19A	126.1
C14A—Fe1A—C16A	153.75 (10)	C20A—C19A—H19A	126.1
C15A—Fe1A—C16A	121.04 (11)	Fe1A—C19A—H19A	126.0
C18A—Fe1A—C16A	67.92 (11)	C16A—C20A—C19A	107.9 (2)
C13A—Fe1A—C16A	165.35 (10)	C16A—C20A—Fe1A	69.90 (14)
C19A—Fe1A—C16A	68.03 (11)	C19A—C20A—Fe1A	69.69 (14)
C12A—Fe1A—C16A	129.19 (10)	C16A—C20A—H20A	126.0
C20A—Fe1A—C16A	40.45 (10)	C19A—C20A—H20A	126.0
C17A—Fe1A—C16A	40.45 (10)	Fe1A—C20A—H20A	126.0
C14A—Fe1A—C11A	69.17 (10)	C22A—C21A—N3A	122.4 (2)
C15A—Fe1A—C11A	41.15 (9)	C22A—C21A—C26A	117.4 (2)
C18A—Fe1A—C11A	155.81 (10)	N3A—C21A—C26A	120.3 (2)
C13A—Fe1A—C11A	69.10 (10)	C21A—C22A—C23A	121.6 (2)
C19A—Fe1A—C11A	163.01 (10)	C21A—C22A—H22A	119.2
C12A—Fe1A—C11A	40.90 (9)	C23A—C22A—H22A	119.2
C20A—Fe1A—C11A	126.94 (10)	C24A—C23A—C22A	119.9 (2)
C17A—Fe1A—C11A	121.92 (10)	C24A—C23A—H23A	120.0
C16A—Fe1A—C11A	109.82 (10)	C22A—C23A—H23A	120.0
C19B—Fe1B—C18B	40.56 (14)	O1A—C24A—C23A	124.6 (2)
C19B—Fe1B—C20B	41.20 (13)	O1A—C24A—C25A	116.4 (2)
C18B—Fe1B—C20B	68.47 (13)	C23A—C24A—C25A	119.1 (2)
C19B—Fe1B—C15B	125.74 (13)	C26A—C25A—C24A	120.8 (2)
C18B—Fe1B—C15B	163.44 (13)	C26A—C25A—H25A	119.6
C20B—Fe1B—C15B	107.10 (12)	C24A—C25A—H25A	119.6
C19B—Fe1B—C14B	104.66 (12)	C25A—C26A—C21A	121.2 (2)
C18B—Fe1B—C14B	125.68 (12)	C25A—C26A—H26A	119.4
C20B—Fe1B—C14B	116.07 (12)	C21A—C26A—H26A	119.4
C15B—Fe1B—C14B	40.55 (10)	O1A—C27A—H27A	109.5
C19B—Fe1B—C13B	115.49 (12)	O1A—C27A—H27B	109.5
C18B—Fe1B—C13B	107.13 (11)	H27A—C27A—H27B	109.5
C20B—Fe1B—C13B	149.42 (12)	O1A—C27A—H27C	109.5
C15B—Fe1B—C13B	68.06 (10)	H27A—C27A—H27C	109.5
C14B—Fe1B—C13B	40.36 (10)	H27B—C27A—H27C	109.5
C19B—Fe1B—C12B	150.62 (13)	N1B—C1B—C2B	120.9 (2)
C18B—Fe1B—C12B	119.33 (12)	N1B—C1B—H1B	119.5
C20B—Fe1B—C12B	167.96 (11)	C2B—C1B—H1B	119.5
C15B—Fe1B—C12B	68.06 (10)	C1B—C2B—C3B	119.1 (2)
C14B—Fe1B—C12B	68.01 (10)	C1B—C2B—H2B	120.4
C13B—Fe1B—C12B	40.49 (10)	C3B—C2B—H2B	120.4
C19B—Fe1B—C16B	67.85 (12)	C4B—C3B—C2B	120.1 (2)
C18B—Fe1B—C16B	67.34 (12)	C4B—C3B—H3D	120.0
C20B—Fe1B—C16B	40.15 (11)	C2B—C3B—H3D	120.0
C15B—Fe1B—C16B	120.30 (11)	C5B—C4B—C3B	118.0 (2)
C14B—Fe1B—C16B	151.55 (11)	C5B—C4B—H4B	121.0
C13B—Fe1B—C16B	168.00 (11)	C3B—C4B—H4B	121.0
C12B—Fe1B—C16B	131.74 (11)	N1B—C5B—C4B	121.6 (2)
C19B—Fe1B—C17B	67.49 (13)	N1B—C5B—C6B	109.5 (2)
C18B—Fe1B—C17B	39.65 (12)	C4B—C5B—C6B	128.9 (2)
C20B—Fe1B—C17B	67.75 (12)	N2B—C6B—C7B	121.4 (2)
C15B—Fe1B—C17B	155.07 (11)	N2B—C6B—C5B	109.54 (19)
C14B—Fe1B—C17B	164.22 (12)	C7B—C6B—C5B	129.0 (2)
C13B—Fe1B—C17B	129.08 (11)	C8B—C7B—C6B	117.9 (2)
C12B—Fe1B—C17B	111.65 (11)	C8B—C7B—H7B	121.0
C16B—Fe1B—C17B	40.04 (11)	C6B—C7B—H7B	121.0
C19B—Fe1B—C11B	165.24 (14)	C7B—C8B—C9B	120.0 (2)
C18B—Fe1B—C11B	153.84 (13)	C7B—C8B—H8B	120.0
C20B—Fe1B—C11B	128.45 (11)	C9B—C8B—H8B	120.0
C15B—Fe1B—C11B	40.99 (9)	C10B—C9B—C8B	119.7 (2)
C14B—Fe1B—C11B	68.89 (10)	C10B—C9B—H9B	120.1
C13B—Fe1B—C11B	68.79 (10)	C8B—C9B—H9B	120.1
C12B—Fe1B—C11B	40.79 (9)	N2B—C10B—C9B	120.0 (2)
C16B—Fe1B—C11B	111.11 (10)	N2B—C10B—H10B	120.0
C17B—Fe1B—C11B	121.93 (11)	C9B—C10B—H10B	120.0
F2A—P1A—F1A	91.34 (11)	C12B—C11B—C15B	105.8 (2)
F2A—P1A—F5A	178.91 (11)	C12B—C11B—B1B	128.3 (2)
F1A—P1A—F5A	89.33 (10)	C15B—C11B—B1B	125.8 (2)
F2A—P1A—F3A	90.72 (10)	C12B—C11B—Fe1B	69.13 (13)
F1A—P1A—F3A	90.28 (10)	C15B—C11B—Fe1B	68.70 (13)
F5A—P1A—F3A	90.14 (9)	B1B—C11B—Fe1B	129.13 (16)
F2A—P1A—F6A	89.33 (10)	C13B—C12B—C11B	109.0 (2)
F1A—P1A—F6A	90.33 (9)	C13B—C12B—Fe1B	69.65 (14)
F5A—P1A—F6A	89.80 (9)	C11B—C12B—Fe1B	70.07 (13)
F3A—P1A—F6A	179.39 (10)	C13B—C12B—H12B	125.5
F2A—P1A—F4A	89.19 (10)	C11B—C12B—H12B	125.5
F1A—P1A—F4A	179.45 (10)	Fe1B—C12B—H12B	126.4
F5A—P1A—F4A	90.15 (9)	C14B—C13B—C12B	108.0 (2)
F3A—P1A—F4A	89.58 (9)	C14B—C13B—Fe1B	69.66 (14)
F6A—P1A—F4A	89.81 (8)	C12B—C13B—Fe1B	69.85 (14)
F5B—P1B—F2B	179.46 (17)	C14B—C13B—H13B	126.0
F5B—P1B—F6B	90.38 (13)	C12B—C13B—H13B	126.0
F2B—P1B—F6B	89.80 (13)	Fe1B—C13B—H13B	126.1
F5B—P1B—F4B	88.89 (18)	C13B—C14B—C15B	108.1 (2)
F2B—P1B—F4B	90.60 (14)	C13B—C14B—Fe1B	69.98 (14)
F6B—P1B—F4B	90.88 (16)	C15B—C14B—Fe1B	69.64 (14)
F5B—P1B—F1B	92.24 (17)	C13B—C14B—H14B	126.0
F2B—P1B—F1B	88.27 (12)	C15B—C14B—H14B	126.0
F6B—P1B—F1B	89.90 (14)	Fe1B—C14B—H14B	126.0
F4B—P1B—F1B	178.62 (17)	C14B—C15B—C11B	109.0 (2)
F5B—P1B—F3B	87.35 (13)	C14B—C15B—Fe1B	69.81 (14)
F2B—P1B—F3B	92.49 (12)	C11B—C15B—Fe1B	70.31 (13)
F6B—P1B—F3B	177.28 (16)	C14B—C15B—H15B	125.5
F4B—P1B—F3B	90.57 (14)	C11B—C15B—H15B	125.5
F1B—P1B—F3B	88.70 (12)	Fe1B—C15B—H15B	126.0
C24A—O1A—C27A	117.06 (19)	C20B—C16B—C17B	108.5 (3)
C24B—O1B—C27B	117.76 (19)	C20B—C16B—Fe1B	69.31 (15)
C1A—N1A—C5A	120.5 (2)	C17B—C16B—Fe1B	70.12 (15)
C1A—N1A—B1A	126.1 (2)	C20B—C16B—H16B	125.7
C5A—N1A—B1A	113.17 (19)	C17B—C16B—H16B	125.7
C10A—N2A—C6A	120.3 (2)	Fe1B—C16B—H16B	126.4
C10A—N2A—B1A	126.1 (2)	C18B—C17B—C16B	108.3 (3)
C6A—N2A—B1A	113.52 (19)	C18B—C17B—Fe1B	69.19 (17)
C21A—N3A—B1A	129.7 (2)	C16B—C17B—Fe1B	69.84 (15)
C21A—N3A—H3A	115 (2)	C18B—C17B—H17B	125.8
B1A—N3A—H3A	115 (2)	C16B—C17B—H17B	125.8
C1B—N1B—C5B	120.2 (2)	Fe1B—C17B—H17B	126.7
C1B—N1B—B1B	125.71 (19)	C17B—C18B—C19B	108.4 (3)
C5B—N1B—B1B	113.91 (18)	C17B—C18B—Fe1B	71.16 (16)
C10B—N2B—C6B	120.8 (2)	C19B—C18B—Fe1B	69.21 (17)
C10B—N2B—B1B	125.83 (19)	C17B—C18B—H18B	125.8
C6B—N2B—B1B	113.27 (19)	C19B—C18B—H18B	125.8
C21B—N3B—B1B	129.3 (2)	Fe1B—C18B—H18B	125.4
C21B—N3B—H3B	113 (2)	C18B—C19B—C20B	107.9 (3)
B1B—N3B—H3B	113 (2)	C18B—C19B—Fe1B	70.23 (16)
N1A—C1A—C2A	120.8 (2)	C20B—C19B—Fe1B	70.12 (15)
N1A—C1A—H1A	119.6	C18B—C19B—H19B	126.0
C2A—C1A—H1A	119.6	C20B—C19B—H19B	126.0
C1A—C2A—C3A	119.3 (2)	Fe1B—C19B—H19B	125.2
C1A—C2A—H2A	120.3	C16B—C20B—C19B	106.8 (3)
C3A—C2A—H2A	120.3	C16B—C20B—Fe1B	70.54 (15)
C4A—C3A—C2A	119.8 (2)	C19B—C20B—Fe1B	68.68 (16)
C4A—C3A—H3C	120.1	C16B—C20B—H20B	126.6
C2A—C3A—H3C	120.1	C19B—C20B—H20B	126.6
C3A—C4A—C5A	118.3 (2)	Fe1B—C20B—H20B	125.7
C3A—C4A—H4A	120.8	C22B—C21B—N3B	123.2 (2)
C5A—C4A—H4A	120.8	C22B—C21B—C26B	117.2 (2)
N1A—C5A—C4A	121.3 (2)	N3B—C21B—C26B	119.5 (2)
N1A—C5A—C6A	109.79 (19)	C21B—C22B—C23B	121.4 (2)
C4A—C5A—C6A	128.9 (2)	C21B—C22B—H22B	119.3
N2A—C6A—C7A	121.9 (2)	C23B—C22B—H22B	119.3
N2A—C6A—C5A	109.3 (2)	C24B—C23B—C22B	120.3 (2)
C7A—C6A—C5A	128.8 (2)	C24B—C23B—H23B	119.9
C6A—C7A—C8A	118.1 (2)	C22B—C23B—H23B	119.9
C6A—C7A—H7A	120.9	O1B—C24B—C23B	125.7 (2)
C8A—C7A—H7A	120.9	O1B—C24B—C25B	115.5 (2)
C7A—C8A—C9A	120.0 (3)	C23B—C24B—C25B	118.9 (2)
C7A—C8A—H8A	120.0	C26B—C25B—C24B	120.9 (2)
C9A—C8A—H8A	120.0	C26B—C25B—H25B	119.6
C10A—C9A—C8A	119.6 (3)	C24B—C25B—H25B	119.6
C10A—C9A—H9A	120.2	C25B—C26B—C21B	121.4 (2)
C8A—C9A—H9A	120.2	C25B—C26B—H26B	119.3
N2A—C10A—C9A	120.1 (2)	C21B—C26B—H26B	119.3
N2A—C10A—H10A	120.0	O1B—C27B—H27D	109.5
C9A—C10A—H10A	120.0	O1B—C27B—H27E	109.5
C12A—C11A—C15A	105.7 (2)	H27D—C27B—H27E	109.5
C12A—C11A—B1A	127.7 (2)	O1B—C27B—H27F	109.5
C15A—C11A—B1A	126.6 (2)	H27D—C27B—H27F	109.5
C12A—C11A—Fe1A	68.99 (14)	H27E—C27B—H27F	109.5
C15A—C11A—Fe1A	68.55 (14)	C29—C28—H28A	109.5
B1A—C11A—Fe1A	128.47 (17)	C29—C28—H28B	109.5
C13A—C12A—C11A	109.3 (2)	H28A—C28—H28B	109.5
C13A—C12A—Fe1A	69.65 (14)	C29—C28—H28C	109.5
C11A—C12A—Fe1A	70.10 (13)	H28A—C28—H28C	109.5
C13A—C12A—H12A	125.3	H28B—C28—H28C	109.5
C11A—C12A—H12A	125.3	N4—C29—C28	179.6 (4)
Fe1A—C12A—H12A	126.5	N3A—B1A—C11A	114.8 (2)
C14A—C13A—C12A	107.8 (2)	N3A—B1A—N2A	112.7 (2)
C14A—C13A—Fe1A	69.40 (15)	C11A—B1A—N2A	108.9 (2)
C12A—C13A—Fe1A	69.75 (14)	N3A—B1A—N1A	116.5 (2)
C14A—C13A—H13A	126.1	C11A—B1A—N1A	108.61 (19)
C12A—C13A—H13A	126.1	N2A—B1A—N1A	93.07 (17)
Fe1A—C13A—H13A	126.3	N3B—B1B—C11B	113.6 (2)
C13A—C14A—C15A	108.2 (2)	N3B—B1B—N1B	114.9 (2)
C13A—C14A—Fe1A	69.99 (15)	C11B—B1B—N1B	110.33 (19)
C15A—C14A—Fe1A	69.66 (14)	N3B—B1B—N2B	114.0 (2)
C13A—C14A—H14A	125.9	C11B—B1B—N2B	108.78 (19)
C15A—C14A—H14A	125.9	N1B—B1B—N2B	93.50 (16)
Fe1A—C14A—H14A	126.0
C5A—N1A—C1A—C2A	0.6 (4)	B1B—N2B—C10B—C9B	−178.1 (2)
B1A—N1A—C1A—C2A	174.1 (2)	C8B—C9B—C10B—N2B	1.2 (4)
N1A—C1A—C2A—C3A	0.0 (4)	C19B—Fe1B—C11B—C12B	−146.8 (4)
C1A—C2A—C3A—C4A	−0.2 (4)	C18B—Fe1B—C11B—C12B	48.8 (3)
C2A—C3A—C4A—C5A	−0.2 (4)	C20B—Fe1B—C11B—C12B	172.45 (16)
C1A—N1A—C5A—C4A	−1.0 (3)	C15B—Fe1B—C11B—C12B	−117.5 (2)
B1A—N1A—C5A—C4A	−175.3 (2)	C14B—Fe1B—C11B—C12B	−80.39 (16)
C1A—N1A—C5A—C6A	−179.4 (2)	C13B—Fe1B—C11B—C12B	−36.97 (15)
B1A—N1A—C5A—C6A	6.3 (3)	C16B—Fe1B—C11B—C12B	130.16 (15)
C3A—C4A—C5A—N1A	0.8 (4)	C17B—Fe1B—C11B—C12B	86.74 (17)
C3A—C4A—C5A—C6A	178.8 (2)	C19B—Fe1B—C11B—C15B	−29.3 (5)
C10A—N2A—C6A—C7A	−2.7 (3)	C18B—Fe1B—C11B—C15B	166.3 (2)
B1A—N2A—C6A—C7A	172.9 (2)	C20B—Fe1B—C11B—C15B	−70.05 (19)
C10A—N2A—C6A—C5A	176.1 (2)	C14B—Fe1B—C11B—C15B	37.11 (15)
B1A—N2A—C6A—C5A	−8.3 (3)	C13B—Fe1B—C11B—C15B	80.53 (16)
N1A—C5A—C6A—N2A	1.2 (3)	C12B—Fe1B—C11B—C15B	117.5 (2)
C4A—C5A—C6A—N2A	−177.0 (2)	C16B—Fe1B—C11B—C15B	−112.35 (16)
N1A—C5A—C6A—C7A	179.9 (2)	C17B—Fe1B—C11B—C15B	−155.76 (16)
C4A—C5A—C6A—C7A	1.7 (4)	C19B—Fe1B—C11B—B1B	90.2 (5)
N2A—C6A—C7A—C8A	1.6 (4)	C18B—Fe1B—C11B—B1B	−74.1 (3)
C5A—C6A—C7A—C8A	−177.1 (2)	C20B—Fe1B—C11B—B1B	49.5 (3)
C6A—C7A—C8A—C9A	0.8 (4)	C15B—Fe1B—C11B—B1B	119.5 (3)
C7A—C8A—C9A—C10A	−2.0 (4)	C14B—Fe1B—C11B—B1B	156.6 (2)
C6A—N2A—C10A—C9A	1.4 (4)	C13B—Fe1B—C11B—B1B	−159.9 (2)
B1A—N2A—C10A—C9A	−173.6 (2)	C12B—Fe1B—C11B—B1B	−123.0 (3)
C8A—C9A—C10A—N2A	0.9 (4)	C16B—Fe1B—C11B—B1B	7.2 (2)
C14A—Fe1A—C11A—C12A	−80.42 (15)	C17B—Fe1B—C11B—B1B	−36.2 (3)
C15A—Fe1A—C11A—C12A	−117.5 (2)	C15B—C11B—C12B—C13B	−0.3 (3)
C18A—Fe1A—C11A—C12A	47.5 (3)	B1B—C11B—C12B—C13B	−177.1 (2)
C13A—Fe1A—C11A—C12A	−36.83 (14)	Fe1B—C11B—C12B—C13B	58.92 (16)
C19A—Fe1A—C11A—C12A	−152.9 (3)	C15B—C11B—C12B—Fe1B	−59.20 (15)
C20A—Fe1A—C11A—C12A	169.76 (15)	B1B—C11B—C12B—Fe1B	124.0 (2)
C17A—Fe1A—C11A—C12A	84.34 (16)	C19B—Fe1B—C12B—C13B	43.2 (3)
C16A—Fe1A—C11A—C12A	127.58 (14)	C18B—Fe1B—C12B—C13B	82.09 (19)
C14A—Fe1A—C11A—C15A	37.13 (15)	C20B—Fe1B—C12B—C13B	−149.8 (5)
C18A—Fe1A—C11A—C15A	165.1 (2)	C15B—Fe1B—C12B—C13B	−81.45 (16)
C13A—Fe1A—C11A—C15A	80.72 (15)	C14B—Fe1B—C12B—C13B	−37.56 (15)
C19A—Fe1A—C11A—C15A	−35.3 (4)	C16B—Fe1B—C12B—C13B	166.86 (16)
C12A—Fe1A—C11A—C15A	117.5 (2)	C17B—Fe1B—C12B—C13B	125.43 (17)
C20A—Fe1A—C11A—C15A	−72.69 (18)	C11B—Fe1B—C12B—C13B	−120.3 (2)
C17A—Fe1A—C11A—C15A	−158.11 (15)	C19B—Fe1B—C12B—C11B	163.5 (2)
C16A—Fe1A—C11A—C15A	−114.87 (15)	C18B—Fe1B—C12B—C11B	−157.62 (16)
C14A—Fe1A—C11A—B1A	157.5 (2)	C20B—Fe1B—C12B—C11B	−29.5 (6)
C15A—Fe1A—C11A—B1A	120.4 (3)	C15B—Fe1B—C12B—C11B	38.85 (14)
C18A—Fe1A—C11A—B1A	−74.5 (3)	C14B—Fe1B—C12B—C11B	82.73 (15)
C13A—Fe1A—C11A—B1A	−158.9 (2)	C13B—Fe1B—C12B—C11B	120.3 (2)
C19A—Fe1A—C11A—B1A	85.0 (4)	C16B—Fe1B—C12B—C11B	−72.84 (19)
C12A—Fe1A—C11A—B1A	−122.1 (3)	C17B—Fe1B—C12B—C11B	−114.27 (16)
C20A—Fe1A—C11A—B1A	47.7 (2)	C11B—C12B—C13B—C14B	0.2 (3)
C17A—Fe1A—C11A—B1A	−37.7 (2)	Fe1B—C12B—C13B—C14B	59.41 (17)
C16A—Fe1A—C11A—B1A	5.5 (2)	C11B—C12B—C13B—Fe1B	−59.17 (16)
C15A—C11A—C12A—C13A	−0.3 (3)	C19B—Fe1B—C13B—C14B	82.64 (19)
B1A—C11A—C12A—C13A	−178.2 (2)	C18B—Fe1B—C13B—C14B	125.44 (17)
Fe1A—C11A—C12A—C13A	58.75 (18)	C20B—Fe1B—C13B—C14B	48.9 (3)
C15A—C11A—C12A—Fe1A	−59.00 (16)	C15B—Fe1B—C13B—C14B	−37.73 (14)
B1A—C11A—C12A—Fe1A	123.1 (2)	C12B—Fe1B—C13B—C14B	−119.2 (2)
C14A—Fe1A—C12A—C13A	−37.76 (15)	C16B—Fe1B—C13B—C14B	−173.8 (5)
C15A—Fe1A—C12A—C13A	−81.73 (16)	C17B—Fe1B—C13B—C14B	163.48 (16)
C18A—Fe1A—C12A—C13A	79.92 (18)	C11B—Fe1B—C13B—C14B	−81.96 (15)
C19A—Fe1A—C12A—C13A	42.1 (3)	C19B—Fe1B—C13B—C12B	−158.16 (18)
C20A—Fe1A—C12A—C13A	−155.9 (4)	C18B—Fe1B—C13B—C12B	−115.36 (18)
C17A—Fe1A—C12A—C13A	123.51 (16)	C20B—Fe1B—C13B—C12B	168.1 (2)
C16A—Fe1A—C12A—C13A	165.23 (16)	C15B—Fe1B—C13B—C12B	81.46 (15)
C11A—Fe1A—C12A—C13A	−120.6 (2)	C14B—Fe1B—C13B—C12B	119.2 (2)
C14A—Fe1A—C12A—C11A	82.87 (15)	C16B—Fe1B—C13B—C12B	−54.6 (5)
C15A—Fe1A—C12A—C11A	38.90 (14)	C17B—Fe1B—C13B—C12B	−77.33 (19)
C18A—Fe1A—C12A—C11A	−159.45 (14)	C11B—Fe1B—C13B—C12B	37.24 (14)
C13A—Fe1A—C12A—C11A	120.6 (2)	C12B—C13B—C14B—C15B	−0.1 (3)
C19A—Fe1A—C12A—C11A	162.8 (2)	Fe1B—C13B—C14B—C15B	59.44 (17)
C20A—Fe1A—C12A—C11A	−35.3 (5)	C12B—C13B—C14B—Fe1B	−59.53 (16)
C17A—Fe1A—C12A—C11A	−115.86 (15)	C19B—Fe1B—C14B—C13B	−112.28 (18)
C16A—Fe1A—C12A—C11A	−74.14 (18)	C18B—Fe1B—C14B—C13B	−73.4 (2)
C11A—C12A—C13A—C14A	0.2 (3)	C20B—Fe1B—C14B—C13B	−154.73 (16)
Fe1A—C12A—C13A—C14A	59.21 (18)	C15B—Fe1B—C14B—C13B	119.2 (2)
C11A—C12A—C13A—Fe1A	−59.03 (17)	C12B—Fe1B—C14B—C13B	37.68 (14)
C15A—Fe1A—C13A—C14A	−37.69 (15)	C16B—Fe1B—C14B—C13B	177.3 (2)
C18A—Fe1A—C13A—C14A	123.21 (16)	C17B—Fe1B—C14B—C13B	−54.3 (5)
C19A—Fe1A—C13A—C14A	80.80 (17)	C11B—Fe1B—C14B—C13B	81.69 (15)
C12A—Fe1A—C13A—C14A	−119.1 (2)	C19B—Fe1B—C14B—C15B	128.54 (17)
C20A—Fe1A—C13A—C14A	48.6 (3)	C18B—Fe1B—C14B—C15B	167.37 (17)
C17A—Fe1A—C13A—C14A	163.11 (15)	C20B—Fe1B—C14B—C15B	86.09 (17)
C16A—Fe1A—C13A—C14A	−170.5 (4)	C13B—Fe1B—C14B—C15B	−119.2 (2)
C11A—Fe1A—C13A—C14A	−81.99 (16)	C12B—Fe1B—C14B—C15B	−81.50 (15)
C14A—Fe1A—C13A—C12A	119.1 (2)	C16B—Fe1B—C14B—C15B	58.1 (3)
C15A—Fe1A—C13A—C12A	81.39 (16)	C17B—Fe1B—C14B—C15B	−173.5 (4)
C18A—Fe1A—C13A—C12A	−117.70 (15)	C11B—Fe1B—C14B—C15B	−37.50 (14)
C19A—Fe1A—C13A—C12A	−160.11 (15)	C13B—C14B—C15B—C11B	−0.1 (3)
C20A—Fe1A—C13A—C12A	167.7 (2)	Fe1B—C14B—C15B—C11B	59.57 (16)
C17A—Fe1A—C13A—C12A	−77.81 (18)	C13B—C14B—C15B—Fe1B	−59.65 (17)
C16A—Fe1A—C13A—C12A	−51.4 (5)	C12B—C11B—C15B—C14B	0.2 (3)
C11A—Fe1A—C13A—C12A	37.09 (14)	B1B—C11B—C15B—C14B	177.1 (2)
C12A—C13A—C14A—C15A	0.0 (3)	Fe1B—C11B—C15B—C14B	−59.26 (17)
Fe1A—C13A—C14A—C15A	59.39 (18)	C12B—C11B—C15B—Fe1B	59.48 (15)
C12A—C13A—C14A—Fe1A	−59.43 (18)	B1B—C11B—C15B—Fe1B	−123.6 (2)
C15A—Fe1A—C14A—C13A	119.3 (2)	C19B—Fe1B—C15B—C14B	−68.8 (2)
C18A—Fe1A—C14A—C13A	−75.25 (18)	C18B—Fe1B—C15B—C14B	−38.5 (5)
C19A—Fe1A—C14A—C13A	−114.96 (16)	C20B—Fe1B—C15B—C14B	−110.34 (17)
C12A—Fe1A—C14A—C13A	37.76 (15)	C13B—Fe1B—C15B—C14B	37.55 (15)
C20A—Fe1A—C14A—C13A	−156.46 (15)	C12B—Fe1B—C15B—C14B	81.36 (16)
C17A—Fe1A—C14A—C13A	−50.5 (4)	C16B—Fe1B—C15B—C14B	−152.06 (16)
C16A—Fe1A—C14A—C13A	174.6 (2)	C17B—Fe1B—C15B—C14B	175.8 (2)
C11A—Fe1A—C14A—C13A	81.80 (16)	C11B—Fe1B—C15B—C14B	120.0 (2)
C18A—Fe1A—C14A—C15A	165.43 (14)	C19B—Fe1B—C15B—C11B	171.17 (16)
C13A—Fe1A—C14A—C15A	−119.3 (2)	C18B—Fe1B—C15B—C11B	−158.6 (4)
C19A—Fe1A—C14A—C15A	125.72 (15)	C20B—Fe1B—C15B—C11B	129.63 (16)
C12A—Fe1A—C14A—C15A	−81.56 (15)	C14B—Fe1B—C15B—C11B	−120.0 (2)
C20A—Fe1A—C14A—C15A	84.22 (17)	C13B—Fe1B—C15B—C11B	−82.47 (15)
C17A—Fe1A—C14A—C15A	−169.8 (3)	C12B—Fe1B—C15B—C11B	−38.66 (14)
C16A—Fe1A—C14A—C15A	55.3 (3)	C16B—Fe1B—C15B—C11B	87.91 (17)
C11A—Fe1A—C14A—C15A	−37.52 (14)	C17B—Fe1B—C15B—C11B	55.8 (3)
C13A—C14A—C15A—C11A	−0.1 (3)	C19B—Fe1B—C16B—C20B	−39.0 (2)
Fe1A—C14A—C15A—C11A	59.47 (18)	C18B—Fe1B—C16B—C20B	−83.0 (2)
C13A—C14A—C15A—Fe1A	−59.60 (19)	C15B—Fe1B—C16B—C20B	80.54 (19)
C12A—C11A—C15A—C14A	0.2 (3)	C14B—Fe1B—C16B—C20B	40.8 (3)
B1A—C11A—C15A—C14A	178.2 (2)	C13B—Fe1B—C16B—C20B	−147.6 (5)
Fe1A—C11A—C15A—C14A	−59.06 (18)	C12B—Fe1B—C16B—C20B	167.18 (17)
C12A—C11A—C15A—Fe1A	59.30 (16)	C17B—Fe1B—C16B—C20B	−119.9 (3)
B1A—C11A—C15A—Fe1A	−122.7 (2)	C11B—Fe1B—C16B—C20B	125.18 (18)
C18A—Fe1A—C15A—C14A	−40.6 (4)	C19B—Fe1B—C16B—C17B	80.9 (2)
C13A—Fe1A—C15A—C14A	37.60 (15)	C18B—Fe1B—C16B—C17B	36.86 (19)
C19A—Fe1A—C15A—C14A	−71.70 (18)	C20B—Fe1B—C16B—C17B	119.9 (3)
C12A—Fe1A—C15A—C14A	81.43 (16)	C15B—Fe1B—C16B—C17B	−159.59 (17)
C20A—Fe1A—C15A—C14A	−112.92 (15)	C14B—Fe1B—C16B—C17B	160.7 (2)
C17A—Fe1A—C15A—C14A	172.3 (2)	C13B—Fe1B—C16B—C17B	−27.7 (6)
C16A—Fe1A—C15A—C14A	−154.91 (15)	C12B—Fe1B—C16B—C17B	−72.9 (2)
C11A—Fe1A—C15A—C14A	120.1 (2)	C11B—Fe1B—C16B—C17B	−114.95 (18)
C14A—Fe1A—C15A—C11A	−120.1 (2)	C20B—C16B—C17B—C18B	0.2 (3)
C18A—Fe1A—C15A—C11A	−160.8 (3)	Fe1B—C16B—C17B—C18B	−58.67 (18)
C13A—Fe1A—C15A—C11A	−82.50 (15)	C20B—C16B—C17B—Fe1B	58.83 (18)
C19A—Fe1A—C15A—C11A	168.20 (14)	C19B—Fe1B—C17B—C18B	37.94 (19)
C12A—Fe1A—C15A—C11A	−38.67 (14)	C20B—Fe1B—C17B—C18B	82.7 (2)
C20A—Fe1A—C15A—C11A	126.97 (15)	C15B—Fe1B—C17B—C18B	165.4 (2)
C17A—Fe1A—C15A—C11A	52.2 (3)	C14B—Fe1B—C17B—C18B	−24.7 (5)
C16A—Fe1A—C15A—C11A	84.99 (16)	C13B—Fe1B—C17B—C18B	−67.3 (2)
C14A—Fe1A—C16A—C20A	41.3 (3)	C12B—Fe1B—C17B—C18B	−110.31 (19)
C15A—Fe1A—C16A—C20A	80.02 (18)	C16B—Fe1B—C17B—C18B	119.8 (3)
C18A—Fe1A—C16A—C20A	−81.63 (16)	C11B—Fe1B—C17B—C18B	−154.88 (18)
C13A—Fe1A—C16A—C20A	−152.8 (4)	C19B—Fe1B—C17B—C16B	−81.89 (19)
C19A—Fe1A—C16A—C20A	−37.76 (15)	C18B—Fe1B—C17B—C16B	−119.8 (3)
C12A—Fe1A—C16A—C20A	166.22 (15)	C20B—Fe1B—C17B—C16B	−37.16 (17)
C17A—Fe1A—C16A—C20A	−119.5 (2)	C15B—Fe1B—C17B—C16B	45.6 (3)
C11A—Fe1A—C16A—C20A	124.19 (15)	C14B—Fe1B—C17B—C16B	−144.5 (4)
C14A—Fe1A—C16A—C17A	160.8 (2)	C13B—Fe1B—C17B—C16B	172.83 (16)
C15A—Fe1A—C16A—C17A	−160.50 (15)	C12B—Fe1B—C17B—C16B	129.87 (16)
C18A—Fe1A—C16A—C17A	37.85 (15)	C11B—Fe1B—C17B—C16B	85.30 (19)
C13A—Fe1A—C16A—C17A	−33.3 (5)	C16B—C17B—C18B—C19B	−0.3 (3)
C19A—Fe1A—C16A—C17A	81.71 (16)	Fe1B—C17B—C18B—C19B	−59.40 (19)
C12A—Fe1A—C16A—C17A	−74.30 (19)	C16B—C17B—C18B—Fe1B	59.07 (18)
C20A—Fe1A—C16A—C17A	119.5 (2)	C19B—Fe1B—C18B—C17B	−119.1 (3)
C11A—Fe1A—C16A—C17A	−116.33 (15)	C20B—Fe1B—C18B—C17B	−80.7 (2)
C20A—C16A—C17A—C18A	−0.3 (3)	C15B—Fe1B—C18B—C17B	−158.1 (4)
Fe1A—C16A—C17A—C18A	−59.52 (18)	C14B—Fe1B—C18B—C17B	171.95 (17)
C20A—C16A—C17A—Fe1A	59.22 (18)	C13B—Fe1B—C18B—C17B	131.45 (18)
C14A—Fe1A—C17A—C18A	−32.3 (4)	C12B—Fe1B—C18B—C17B	89.1 (2)
C15A—Fe1A—C17A—C18A	164.4 (2)	C16B—Fe1B—C18B—C17B	−37.21 (17)
C13A—Fe1A—C17A—C18A	−71.15 (18)	C11B—Fe1B—C18B—C17B	54.8 (3)
C19A—Fe1A—C17A—C18A	37.57 (15)	C20B—Fe1B—C18B—C19B	38.46 (18)
C12A—Fe1A—C17A—C18A	−113.81 (15)	C15B—Fe1B—C18B—C19B	−39.0 (5)
C20A—Fe1A—C17A—C18A	81.36 (16)	C14B—Fe1B—C18B—C19B	−68.9 (2)
C16A—Fe1A—C17A—C18A	118.8 (2)	C13B—Fe1B—C18B—C19B	−109.41 (19)
C11A—Fe1A—C17A—C18A	−157.77 (14)	C12B—Fe1B—C18B—C19B	−151.71 (17)
C14A—Fe1A—C17A—C16A	−151.1 (3)	C16B—Fe1B—C18B—C19B	81.93 (19)
C15A—Fe1A—C17A—C16A	45.6 (3)	C17B—Fe1B—C18B—C19B	119.1 (3)
C18A—Fe1A—C17A—C16A	−118.8 (2)	C11B—Fe1B—C18B—C19B	173.9 (2)
C13A—Fe1A—C17A—C16A	170.02 (15)	C17B—C18B—C19B—C20B	0.4 (3)
C19A—Fe1A—C17A—C16A	−81.26 (16)	Fe1B—C18B—C19B—C20B	−60.25 (19)
C12A—Fe1A—C17A—C16A	127.36 (15)	C17B—C18B—C19B—Fe1B	60.62 (19)
C20A—Fe1A—C17A—C16A	−37.48 (15)	C20B—Fe1B—C19B—C18B	−118.6 (3)
C11A—Fe1A—C17A—C16A	83.40 (17)	C15B—Fe1B—C19B—C18B	167.23 (17)
C16A—C17A—C18A—C19A	0.2 (3)	C14B—Fe1B—C19B—C18B	128.44 (19)
Fe1A—C17A—C18A—C19A	−59.45 (19)	C13B—Fe1B—C19B—C18B	86.8 (2)
C16A—C17A—C18A—Fe1A	59.67 (18)	C12B—Fe1B—C19B—C18B	57.4 (3)
C14A—Fe1A—C18A—C17A	168.78 (15)	C16B—Fe1B—C19B—C18B	−80.55 (19)
C15A—Fe1A—C18A—C17A	−160.4 (3)	C17B—Fe1B—C19B—C18B	−37.11 (18)
C13A—Fe1A—C18A—C17A	127.70 (15)	C11B—Fe1B—C19B—C18B	−169.5 (4)
C19A—Fe1A—C18A—C17A	−119.4 (2)	C18B—Fe1B—C19B—C20B	118.6 (3)
C12A—Fe1A—C18A—C17A	85.70 (17)	C15B—Fe1B—C19B—C20B	−74.2 (2)
C20A—Fe1A—C18A—C17A	−81.62 (16)	C14B—Fe1B—C19B—C20B	−113.01 (19)
C16A—Fe1A—C18A—C17A	−37.83 (15)	C13B—Fe1B—C19B—C20B	−154.60 (18)
C11A—Fe1A—C18A—C17A	51.6 (3)	C12B—Fe1B—C19B—C20B	175.9 (2)
C14A—Fe1A—C18A—C19A	−71.83 (19)	C16B—Fe1B—C19B—C20B	38.01 (18)
C15A—Fe1A—C18A—C19A	−41.0 (4)	C17B—Fe1B—C19B—C20B	81.4 (2)
C13A—Fe1A—C18A—C19A	−112.92 (16)	C11B—Fe1B—C19B—C20B	−50.9 (5)
C12A—Fe1A—C18A—C19A	−154.91 (15)	C17B—C16B—C20B—C19B	0.1 (3)
C20A—Fe1A—C18A—C19A	37.77 (16)	Fe1B—C16B—C20B—C19B	59.39 (18)
C17A—Fe1A—C18A—C19A	119.4 (2)	C17B—C16B—C20B—Fe1B	−59.33 (18)
C16A—Fe1A—C18A—C19A	81.55 (17)	C18B—C19B—C20B—C16B	−0.3 (3)
C11A—Fe1A—C18A—C19A	171.0 (2)	Fe1B—C19B—C20B—C16B	−60.58 (18)
C17A—C18A—C19A—C20A	−0.1 (3)	C18B—C19B—C20B—Fe1B	60.32 (19)
Fe1A—C18A—C19A—C20A	−59.60 (19)	C19B—Fe1B—C20B—C16B	117.8 (3)
C17A—C18A—C19A—Fe1A	59.55 (18)	C18B—Fe1B—C20B—C16B	79.93 (19)
C14A—Fe1A—C19A—C18A	125.43 (16)	C15B—Fe1B—C20B—C16B	−116.99 (17)
C15A—Fe1A—C19A—C18A	165.28 (15)	C14B—Fe1B—C20B—C16B	−159.73 (16)
C13A—Fe1A—C19A—C18A	83.76 (18)	C13B—Fe1B—C20B—C16B	167.36 (19)
C12A—Fe1A—C19A—C18A	54.3 (3)	C12B—Fe1B—C20B—C16B	−52.5 (6)
C20A—Fe1A—C19A—C18A	−119.0 (2)	C17B—Fe1B—C20B—C16B	37.06 (17)
C17A—Fe1A—C19A—C18A	−37.52 (15)	C11B—Fe1B—C20B—C16B	−76.8 (2)
C16A—Fe1A—C19A—C18A	−81.27 (17)	C18B—Fe1B—C20B—C19B	−37.9 (2)
C11A—Fe1A—C19A—C18A	−167.3 (3)	C15B—Fe1B—C20B—C19B	125.2 (2)
C14A—Fe1A—C19A—C20A	−115.58 (16)	C14B—Fe1B—C20B—C19B	82.5 (2)
C15A—Fe1A—C19A—C20A	−75.73 (19)	C13B—Fe1B—C20B—C19B	49.5 (3)
C18A—Fe1A—C19A—C20A	119.0 (2)	C12B—Fe1B—C20B—C19B	−170.3 (5)
C13A—Fe1A—C19A—C20A	−157.26 (16)	C16B—Fe1B—C20B—C19B	−117.8 (3)
C12A—Fe1A—C19A—C20A	173.3 (2)	C17B—Fe1B—C20B—C19B	−80.7 (2)
C17A—Fe1A—C19A—C20A	81.46 (17)	C11B—Fe1B—C20B—C19B	165.37 (19)
C16A—Fe1A—C19A—C20A	37.71 (16)	B1B—N3B—C21B—C22B	36.7 (4)
C11A—Fe1A—C19A—C20A	−48.3 (4)	B1B—N3B—C21B—C26B	−144.7 (2)
C17A—C16A—C20A—C19A	0.3 (3)	N3B—C21B—C22B—C23B	177.4 (2)
Fe1A—C16A—C20A—C19A	59.53 (18)	C26B—C21B—C22B—C23B	−1.2 (4)
C17A—C16A—C20A—Fe1A	−59.27 (18)	C21B—C22B—C23B—C24B	−0.2 (4)
C18A—C19A—C20A—C16A	−0.1 (3)	C27B—O1B—C24B—C23B	−1.6 (4)
Fe1A—C19A—C20A—C16A	−59.67 (18)	C27B—O1B—C24B—C25B	178.4 (2)
C18A—C19A—C20A—Fe1A	59.54 (18)	C22B—C23B—C24B—O1B	−178.6 (2)
C14A—Fe1A—C20A—C16A	−160.72 (15)	C22B—C23B—C24B—C25B	1.4 (4)
C15A—Fe1A—C20A—C16A	−117.94 (16)	O1B—C24B—C25B—C26B	178.7 (2)
C18A—Fe1A—C20A—C16A	81.25 (17)	C23B—C24B—C25B—C26B	−1.3 (4)
C13A—Fe1A—C20A—C16A	165.8 (2)	C24B—C25B—C26B—C21B	0.0 (4)
C19A—Fe1A—C20A—C16A	119.0 (2)	C22B—C21B—C26B—C25B	1.3 (4)
C12A—Fe1A—C20A—C16A	−48.6 (5)	N3B—C21B—C26B—C25B	−177.4 (2)
C17A—Fe1A—C20A—C16A	37.48 (15)	C21A—N3A—B1A—C11A	−165.5 (2)
C11A—Fe1A—C20A—C16A	−76.81 (18)	C21A—N3A—B1A—N2A	−40.0 (3)
C14A—Fe1A—C20A—C19A	80.25 (18)	C21A—N3A—B1A—N1A	65.9 (3)
C15A—Fe1A—C20A—C19A	123.03 (16)	C12A—C11A—B1A—N3A	−148.4 (2)
C18A—Fe1A—C20A—C19A	−37.78 (15)	C15A—C11A—B1A—N3A	34.1 (4)
C13A—Fe1A—C20A—C19A	46.8 (3)	Fe1A—C11A—B1A—N3A	−56.4 (3)
C12A—Fe1A—C20A—C19A	−167.6 (4)	C12A—C11A—B1A—N2A	84.1 (3)
C17A—Fe1A—C20A—C19A	−81.55 (17)	C15A—C11A—B1A—N2A	−93.4 (3)
C16A—Fe1A—C20A—C19A	−119.0 (2)	Fe1A—C11A—B1A—N2A	176.14 (15)
C11A—Fe1A—C20A—C19A	164.16 (15)	C12A—C11A—B1A—N1A	−16.0 (3)
B1A—N3A—C21A—C22A	−18.7 (4)	C15A—C11A—B1A—N1A	166.5 (2)
B1A—N3A—C21A—C26A	162.1 (2)	Fe1A—C11A—B1A—N1A	76.0 (2)
N3A—C21A—C22A—C23A	−179.1 (2)	C10A—N2A—B1A—N3A	−53.8 (3)
C26A—C21A—C22A—C23A	0.1 (4)	C6A—N2A—B1A—N3A	130.9 (2)
C21A—C22A—C23A—C24A	0.1 (4)	C10A—N2A—B1A—C11A	74.8 (3)
C27A—O1A—C24A—C23A	−1.7 (4)	C6A—N2A—B1A—C11A	−100.5 (2)
C27A—O1A—C24A—C25A	177.8 (2)	C10A—N2A—B1A—N1A	−174.3 (2)
C22A—C23A—C24A—O1A	179.3 (2)	C6A—N2A—B1A—N1A	10.4 (2)
C22A—C23A—C24A—C25A	−0.2 (4)	C1A—N1A—B1A—N3A	59.1 (3)
O1A—C24A—C25A—C26A	−179.6 (2)	C5A—N1A—B1A—N3A	−127.0 (2)
C23A—C24A—C25A—C26A	−0.1 (4)	C1A—N1A—B1A—C11A	−72.4 (3)
C24A—C25A—C26A—C21A	0.4 (4)	C5A—N1A—B1A—C11A	101.5 (2)
C22A—C21A—C26A—C25A	−0.4 (4)	C1A—N1A—B1A—N2A	176.4 (2)
N3A—C21A—C26A—C25A	178.9 (2)	C5A—N1A—B1A—N2A	−9.6 (2)
C5B—N1B—C1B—C2B	−1.1 (4)	C21B—N3B—B1B—C11B	165.7 (2)
B1B—N1B—C1B—C2B	174.2 (2)	C21B—N3B—B1B—N1B	37.4 (3)
N1B—C1B—C2B—C3B	0.3 (4)	C21B—N3B—B1B—N2B	−68.9 (3)
C1B—C2B—C3B—C4B	0.5 (4)	C12B—C11B—B1B—N3B	−142.7 (2)
C2B—C3B—C4B—C5B	−0.5 (4)	C15B—C11B—B1B—N3B	41.1 (3)
C1B—N1B—C5B—C4B	1.0 (3)	Fe1B—C11B—B1B—N3B	−49.4 (3)
B1B—N1B—C5B—C4B	−174.7 (2)	C12B—C11B—B1B—N1B	−12.0 (3)
C1B—N1B—C5B—C6B	−179.9 (2)	C15B—C11B—B1B—N1B	171.8 (2)
B1B—N1B—C5B—C6B	4.3 (3)	Fe1B—C11B—B1B—N1B	81.2 (2)
C3B—C4B—C5B—N1B	−0.2 (4)	C12B—C11B—B1B—N2B	89.2 (3)
C3B—C4B—C5B—C6B	−179.0 (2)	C15B—C11B—B1B—N2B	−87.0 (3)
C10B—N2B—C6B—C7B	1.0 (3)	Fe1B—C11B—B1B—N2B	−177.54 (15)
B1B—N2B—C6B—C7B	177.8 (2)	C1B—N1B—B1B—N3B	60.9 (3)
C10B—N2B—C6B—C5B	−179.6 (2)	C5B—N1B—B1B—N3B	−123.6 (2)
B1B—N2B—C6B—C5B	−2.7 (3)	C1B—N1B—B1B—C11B	−69.1 (3)
N1B—C5B—C6B—N2B	−0.9 (3)	C5B—N1B—B1B—C11B	106.4 (2)
C4B—C5B—C6B—N2B	178.0 (2)	C1B—N1B—B1B—N2B	179.4 (2)
N1B—C5B—C6B—C7B	178.5 (2)	C5B—N1B—B1B—N2B	−5.1 (2)
C4B—C5B—C6B—C7B	−2.6 (4)	C10B—N2B—B1B—N3B	−59.6 (3)
N2B—C6B—C7B—C8B	0.2 (4)	C6B—N2B—B1B—N3B	123.7 (2)
C5B—C6B—C7B—C8B	−179.1 (2)	C10B—N2B—B1B—C11B	68.3 (3)
C6B—C7B—C8B—C9B	−0.7 (4)	C6B—N2B—B1B—C11B	−108.4 (2)
C7B—C8B—C9B—C10B	0.0 (4)	C10B—N2B—B1B—N1B	−178.8 (2)
C6B—N2B—C10B—C9B	−1.7 (3)	C6B—N2B—B1B—N1B	4.5 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C2A—H2A···F1B^i	0.95	2.44	3.276 (3)	147
C3A—H3C···F3A^i	0.95	2.48	3.330 (3)	149
C3A—H3C···F5A^i	0.95	2.53	3.393 (3)	152
C4A—H4A···F1A	0.95	2.49	3.171 (3)	129
C7A—H7A···F1A	0.95	2.61	3.332 (3)	133
C7A—H7A···N4	0.95	2.63	3.417 (4)	141
C8A—H8A···F2A^ii	0.95	2.26	3.100 (3)	147
C9A—H9A···F5B^ii	0.95	2.39	3.114 (4)	132
C10A—H10A···F6B^ii	0.95	2.47	3.332 (3)	150
C16A—H16A···F2B^iii	0.95	2.62	3.333 (3)	132
C17A—H17A···F3B^i	0.95	2.43	3.300 (3)	153
C20A—H20A···F6B^iii	0.95	2.62	3.456 (3)	147
C2B—H2B···F4B	0.95	2.44	3.232 (3)	141
C4B—H4B···F4A^ii	0.95	2.41	3.346 (3)	168
C8B—H8B···F2B^iv	0.95	2.62	3.210 (3)	120
C9B—H9B···F2B^iv	0.95	2.53	3.166 (3)	124
C10B—H10B···F1B^v	0.95	2.57	3.461 (3)	156
C17B—H17B···F3B	0.95	2.60	3.326 (4)	133
C26B—H26B···F4A^v	0.95	2.58	3.504 (3)	164
C28—H28A···F5B	0.98	2.50	3.311 (4)	140

Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, y, z−1; (iv) x−1/2, −y+1/2, z−1/2; (v) −x+3/2, y−1/2, −z+3/2.

(IVb) 1,1'-Bis[(2,2'-bipyridyl)(cyanomethyl)boronium]ferrocene bis(hexafluoridophosphate)

Crystal data

[Fe(C17H14BN3)2](PF6)2	F(000) = 896
Mr = 888.03	Dx = 1.684 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 92 reflections
a = 9.881 (3) Å	θ = 3–23°
b = 8.5193 (17) Å	µ = 0.62 mm^−1
c = 20.810 (4) Å	T = 146 K
β = 91.19 (2)°	Rod, brown
V = 1751.3 (7) Å^3	0.50 × 0.28 × 0.10 mm
Z = 2

Data collection

Siemens SMART 1K CCD diffractometer	3252 independent reflections
Radiation source: normal-focus sealed tube	2263 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.072
ω scans	θmax = 25.5°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 2000)	h = −11→11
Tmin = 0.851, Tmax = 0.940	k = −10→10
17773 measured reflections	l = −25→25

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)] = 0.038	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.081	H-atom parameters constrained
S = 1.00	w = 1/[σ^2(Fo^2) + (0.031P)^2 + 0.85P] where P = (Fo^2 + 2Fc^2)/3
3252 reflections	(Δ/σ)max < 0.001
259 parameters	Δρmax = 0.34 e Å^−3
0 restraints	Δρmin = −0.30 e Å^−3

Special details

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
Fe1	0.5000	0.5000	0.5000	0.01792 (15)
P1	0.08051 (8)	0.30546 (9)	0.36224 (4)	0.0267 (2)
F1	0.22423 (15)	0.28088 (19)	0.32976 (8)	0.0347 (4)
F2	0.02366 (16)	0.15472 (19)	0.32437 (8)	0.0387 (4)
F3	0.12699 (18)	0.1955 (2)	0.42032 (8)	0.0462 (5)
F4	−0.06389 (17)	0.32924 (19)	0.39402 (8)	0.0422 (5)
F5	0.03341 (17)	0.4133 (2)	0.30335 (9)	0.0476 (5)
F6	0.13709 (18)	0.4562 (2)	0.39941 (9)	0.0486 (5)
N1	0.4956 (2)	0.6817 (2)	0.34079 (10)	0.0192 (5)
N2	0.7199 (2)	0.7202 (2)	0.37873 (10)	0.0212 (5)
N3	0.5479 (3)	0.2585 (3)	0.25490 (13)	0.0421 (7)
C1	0.3746 (3)	0.6302 (3)	0.31936 (12)	0.0233 (6)
H1A	0.3626	0.5223	0.3091	0.028*
C2	0.2671 (3)	0.7329 (3)	0.31215 (13)	0.0278 (7)
H2A	0.1810	0.6959	0.2978	0.033*
C3	0.2860 (3)	0.8895 (4)	0.32598 (14)	0.0325 (7)
H3A	0.2128	0.9610	0.3210	0.039*
C4	0.4109 (3)	0.9426 (3)	0.34707 (13)	0.0296 (7)
H4A	0.4251	1.0506	0.3563	0.036*
C5	0.5146 (3)	0.8361 (3)	0.35444 (12)	0.0225 (6)
C6	0.6529 (3)	0.8598 (3)	0.37791 (13)	0.0246 (7)
C7	0.7154 (3)	0.9956 (3)	0.39891 (13)	0.0321 (7)
H7A	0.6691	1.0932	0.3978	0.038*
C8	0.8479 (3)	0.9854 (4)	0.42172 (14)	0.0374 (8)
H8A	0.8922	1.0762	0.4382	0.045*
C9	0.9157 (3)	0.8437 (4)	0.42059 (14)	0.0356 (8)
H9A	1.0071	0.8371	0.4355	0.043*
C10	0.8498 (3)	0.7125 (3)	0.39772 (13)	0.0275 (7)
H10A	0.8969	0.6155	0.3954	0.033*
C11	0.6017 (2)	0.4608 (3)	0.41535 (12)	0.0177 (6)
C12	0.4894 (3)	0.3553 (3)	0.42189 (12)	0.0203 (6)
H12A	0.4146	0.3470	0.3927	0.024*
C13	0.5077 (3)	0.2652 (3)	0.47885 (13)	0.0246 (7)
H13A	0.4483	0.1865	0.4941	0.029*
C14	0.6308 (3)	0.3142 (3)	0.50874 (13)	0.0248 (7)
H14A	0.6688	0.2739	0.5477	0.030*
C15	0.6871 (3)	0.4336 (3)	0.47045 (12)	0.0224 (6)
H15A	0.7693	0.4876	0.4799	0.027*
C16	0.6872 (3)	0.5010 (3)	0.29241 (12)	0.0226 (6)
H16A	0.6865	0.5808	0.2578	0.027*
H16B	0.7824	0.4698	0.3009	0.027*
C17	0.6106 (3)	0.3646 (4)	0.27073 (13)	0.0263 (7)
B1	0.6262 (3)	0.5782 (4)	0.35720 (15)	0.0202 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0195 (3)	0.0161 (3)	0.0182 (3)	0.0027 (2)	0.0026 (2)	−0.0012 (2)
P1	0.0251 (4)	0.0257 (4)	0.0293 (4)	0.0001 (3)	0.0032 (3)	−0.0015 (3)
F1	0.0226 (9)	0.0445 (11)	0.0371 (10)	−0.0023 (8)	0.0031 (8)	−0.0048 (8)
F2	0.0297 (10)	0.0374 (10)	0.0492 (11)	−0.0067 (8)	0.0035 (8)	−0.0138 (8)
F3	0.0519 (12)	0.0517 (12)	0.0348 (10)	0.0068 (10)	−0.0007 (9)	0.0133 (9)
F4	0.0355 (10)	0.0334 (10)	0.0586 (12)	0.0055 (8)	0.0209 (9)	−0.0003 (9)
F5	0.0430 (11)	0.0504 (12)	0.0494 (12)	0.0112 (9)	0.0030 (9)	0.0201 (10)
F6	0.0548 (12)	0.0396 (11)	0.0519 (12)	−0.0157 (9)	0.0114 (10)	−0.0179 (9)
N1	0.0249 (13)	0.0174 (12)	0.0154 (12)	0.0007 (10)	0.0018 (10)	0.0023 (9)
N2	0.0239 (13)	0.0203 (13)	0.0198 (12)	−0.0029 (10)	0.0052 (10)	−0.0005 (10)
N3	0.0402 (17)	0.0381 (17)	0.0481 (18)	−0.0071 (13)	0.0051 (14)	−0.0204 (14)
C1	0.0267 (17)	0.0247 (16)	0.0185 (15)	0.0011 (13)	0.0006 (12)	0.0014 (12)
C2	0.0265 (17)	0.0362 (19)	0.0207 (16)	0.0079 (14)	0.0001 (13)	0.0023 (13)
C3	0.0365 (19)	0.0332 (19)	0.0281 (17)	0.0176 (15)	0.0043 (14)	0.0077 (14)
C4	0.043 (2)	0.0193 (15)	0.0265 (17)	0.0069 (14)	0.0064 (14)	0.0043 (13)
C5	0.0332 (17)	0.0170 (15)	0.0177 (15)	0.0012 (13)	0.0073 (13)	0.0042 (12)
C6	0.0329 (17)	0.0203 (16)	0.0210 (15)	−0.0019 (13)	0.0085 (13)	0.0010 (12)
C7	0.0471 (19)	0.0196 (15)	0.0299 (16)	−0.0074 (16)	0.0127 (14)	−0.0023 (14)
C8	0.049 (2)	0.0311 (19)	0.0324 (18)	−0.0209 (17)	0.0093 (15)	−0.0066 (15)
C9	0.0321 (18)	0.041 (2)	0.0341 (18)	−0.0159 (15)	0.0027 (15)	−0.0017 (15)
C10	0.0224 (16)	0.0349 (18)	0.0253 (16)	−0.0045 (13)	0.0046 (13)	−0.0035 (14)
C11	0.0176 (14)	0.0172 (15)	0.0184 (14)	0.0033 (11)	0.0051 (11)	−0.0055 (11)
C12	0.0244 (15)	0.0167 (15)	0.0198 (15)	0.0010 (12)	0.0007 (12)	−0.0052 (12)
C13	0.0366 (18)	0.0132 (14)	0.0242 (16)	0.0010 (12)	0.0092 (14)	−0.0012 (12)
C14	0.0309 (17)	0.0230 (16)	0.0207 (15)	0.0145 (13)	0.0046 (13)	0.0017 (13)
C15	0.0187 (15)	0.0273 (15)	0.0212 (15)	0.0059 (12)	0.0037 (12)	−0.0026 (13)
C16	0.0235 (14)	0.0230 (14)	0.0213 (14)	0.0012 (13)	0.0029 (11)	−0.0017 (13)
C17	0.0259 (17)	0.0298 (18)	0.0232 (16)	0.0069 (14)	0.0021 (13)	−0.0046 (14)
B1	0.0185 (17)	0.0196 (17)	0.0224 (17)	−0.0023 (13)	0.0000 (13)	−0.0024 (14)

Geometric parameters (Å, º)

Fe1—C15^i	2.041 (3)	C3—C4	1.378 (4)
Fe1—C15	2.041 (3)	C3—H3A	0.9500
Fe1—C12^i	2.041 (2)	C4—C5	1.374 (4)
Fe1—C12	2.041 (2)	C4—H4A	0.9500
Fe1—C14^i	2.049 (3)	C5—C6	1.456 (4)
Fe1—C14	2.049 (3)	C6—C7	1.378 (4)
Fe1—C13^i	2.050 (3)	C7—C8	1.386 (4)
Fe1—C13	2.050 (3)	C7—H7A	0.9500
Fe1—C11^i	2.073 (2)	C8—C9	1.381 (4)
Fe1—C11	2.073 (2)	C8—H8A	0.9500
P1—F3	1.5897 (18)	C9—C10	1.374 (4)
P1—F5	1.5935 (18)	C9—H9A	0.9500
P1—F6	1.5946 (18)	C10—H10A	0.9500
P1—F4	1.5979 (17)	C11—C15	1.429 (3)
P1—F1	1.5990 (17)	C11—C12	1.437 (3)
P1—F2	1.6022 (17)	C11—B1	1.592 (4)
N1—C1	1.341 (3)	C12—C13	1.421 (4)
N1—C5	1.359 (3)	C12—H12A	0.9500
N1—B1	1.595 (4)	C13—C14	1.418 (4)
N2—C10	1.336 (3)	C13—H13A	0.9500
N2—C6	1.361 (3)	C14—C15	1.413 (4)
N2—B1	1.583 (4)	C14—H14A	0.9500
N3—C17	1.141 (3)	C15—H15A	0.9500
C1—C2	1.382 (4)	C16—C17	1.453 (4)
C1—H1A	0.9500	C16—B1	1.627 (4)
C2—C3	1.376 (4)	C16—H16A	0.9900
C2—H2A	0.9500	C16—H16B	0.9900
C15^i—Fe1—C15	180.00 (14)	C3—C2—H2A	120.3
C15^i—Fe1—C12^i	67.94 (11)	C1—C2—H2A	120.3
C15—Fe1—C12^i	112.06 (11)	C2—C3—C4	120.1 (3)
C15^i—Fe1—C12	112.06 (11)	C2—C3—H3A	120.0
C15—Fe1—C12	67.94 (11)	C4—C3—H3A	120.0
C12^i—Fe1—C12	180.0	C5—C4—C3	118.7 (3)
C15^i—Fe1—C14^i	40.43 (10)	C5—C4—H4A	120.7
C15—Fe1—C14^i	139.57 (10)	C3—C4—H4A	120.7
C12^i—Fe1—C14^i	68.03 (11)	N1—C5—C4	121.1 (3)
C12—Fe1—C14^i	111.97 (11)	N1—C5—C6	109.2 (2)
C15^i—Fe1—C14	139.57 (10)	C4—C5—C6	129.7 (3)
C15—Fe1—C14	40.43 (10)	N2—C6—C7	121.0 (3)
C12^i—Fe1—C14	111.97 (11)	N2—C6—C5	109.7 (2)
C12—Fe1—C14	68.04 (11)	C7—C6—C5	129.3 (3)
C14^i—Fe1—C14	179.998 (1)	C6—C7—C8	118.0 (3)
C15^i—Fe1—C13^i	68.10 (11)	C6—C7—H7A	121.0
C15—Fe1—C13^i	111.90 (11)	C8—C7—H7A	121.0
C12^i—Fe1—C13^i	40.63 (10)	C9—C8—C7	120.3 (3)
C12—Fe1—C13^i	139.36 (10)	C9—C8—H8A	119.9
C14^i—Fe1—C13^i	40.47 (11)	C7—C8—H8A	119.9
C14—Fe1—C13^i	139.53 (11)	C10—C9—C8	119.4 (3)
C15^i—Fe1—C13	111.90 (11)	C10—C9—H9A	120.3
C15—Fe1—C13	68.10 (11)	C8—C9—H9A	120.3
C12^i—Fe1—C13	139.37 (10)	N2—C10—C9	120.5 (3)
C12—Fe1—C13	40.63 (10)	N2—C10—H10A	119.7
C14^i—Fe1—C13	139.53 (11)	C9—C10—H10A	119.7
C14—Fe1—C13	40.47 (11)	C15—C11—C12	105.5 (2)
C13^i—Fe1—C13	180.0	C15—C11—B1	128.0 (2)
C15^i—Fe1—C11^i	40.64 (10)	C12—C11—B1	126.5 (2)
C15—Fe1—C11^i	139.36 (10)	C15—C11—Fe1	68.47 (14)
C12^i—Fe1—C11^i	40.87 (10)	C12—C11—Fe1	68.38 (14)
C12—Fe1—C11^i	139.13 (10)	B1—C11—Fe1	128.98 (18)
C14^i—Fe1—C11^i	68.60 (10)	C13—C12—C11	109.4 (2)
C14—Fe1—C11^i	111.39 (10)	C13—C12—Fe1	70.02 (15)
C13^i—Fe1—C11^i	68.89 (10)	C11—C12—Fe1	70.75 (14)
C13—Fe1—C11^i	111.11 (10)	C13—C12—H12A	125.3
C15^i—Fe1—C11	139.36 (10)	C11—C12—H12A	125.3
C15—Fe1—C11	40.64 (10)	Fe1—C12—H12A	125.5
C12^i—Fe1—C11	139.13 (10)	C14—C13—C12	107.5 (2)
C12—Fe1—C11	40.87 (10)	C14—C13—Fe1	69.74 (15)
C14^i—Fe1—C11	111.40 (10)	C12—C13—Fe1	69.35 (14)
C14—Fe1—C11	68.60 (10)	C14—C13—H13A	126.3
C13^i—Fe1—C11	111.11 (10)	C12—C13—H13A	126.3
C13—Fe1—C11	68.88 (10)	Fe1—C13—H13A	126.2
C11^i—Fe1—C11	179.999 (1)	C15—C14—C13	108.0 (2)
F3—P1—F5	179.10 (11)	C15—C14—Fe1	69.45 (15)
F3—P1—F6	90.75 (10)	C13—C14—Fe1	69.79 (15)
F5—P1—F6	90.14 (11)	C15—C14—H14A	126.0
F3—P1—F4	90.36 (10)	C13—C14—H14A	126.0
F5—P1—F4	89.78 (10)	Fe1—C14—H14A	126.3
F6—P1—F4	90.23 (10)	C14—C15—C11	109.6 (2)
F3—P1—F1	89.95 (10)	C14—C15—Fe1	70.12 (15)
F5—P1—F1	89.90 (10)	C11—C15—Fe1	70.89 (14)
F6—P1—F1	90.29 (9)	C14—C15—H15A	125.2
F4—P1—F1	179.39 (11)	C11—C15—H15A	125.2
F3—P1—F2	89.67 (10)	Fe1—C15—H15A	125.4
F5—P1—F2	89.44 (10)	C17—C16—B1	112.4 (2)
F6—P1—F2	179.56 (11)	C17—C16—H16A	109.1
F4—P1—F2	89.90 (9)	B1—C16—H16A	109.1
F1—P1—F2	89.57 (9)	C17—C16—H16B	109.1
C1—N1—C5	120.3 (2)	B1—C16—H16B	109.1
C1—N1—B1	127.0 (2)	H16A—C16—H16B	107.9
C5—N1—B1	112.5 (2)	N3—C17—C16	178.2 (3)
C10—N2—C6	120.7 (2)	N2—B1—C11	111.2 (2)
C10—N2—B1	126.8 (2)	N2—B1—N1	96.0 (2)
C6—N2—B1	112.5 (2)	C11—B1—N1	112.0 (2)
N1—C1—C2	120.4 (3)	N2—B1—C16	108.6 (2)
N1—C1—H1A	119.8	C11—B1—C16	116.2 (2)
C2—C1—H1A	119.8	N1—B1—C16	111.0 (2)
C3—C2—C1	119.4 (3)
C5—N1—C1—C2	−1.3 (4)	C14^i—Fe1—C13—C14	180.0
B1—N1—C1—C2	174.7 (2)	C11^i—Fe1—C13—C14	−98.62 (16)
N1—C1—C2—C3	1.3 (4)	C11—Fe1—C13—C14	81.38 (16)
C1—C2—C3—C4	−0.3 (4)	C15^i—Fe1—C13—C12	98.80 (17)
C2—C3—C4—C5	−0.6 (4)	C15—Fe1—C13—C12	−81.19 (17)
C1—N1—C5—C4	0.4 (4)	C12^i—Fe1—C13—C12	180.000 (1)
B1—N1—C5—C4	−176.2 (2)	C14^i—Fe1—C13—C12	61.3 (2)
C1—N1—C5—C6	178.8 (2)	C14—Fe1—C13—C12	−118.7 (2)
B1—N1—C5—C6	2.2 (3)	C11^i—Fe1—C13—C12	142.63 (15)
C3—C4—C5—N1	0.6 (4)	C11—Fe1—C13—C12	−37.37 (15)
C3—C4—C5—C6	−177.5 (3)	C12—C13—C14—C15	0.2 (3)
C10—N2—C6—C7	−2.5 (4)	Fe1—C13—C14—C15	−59.14 (18)
B1—N2—C6—C7	176.0 (2)	C12—C13—C14—Fe1	59.32 (17)
C10—N2—C6—C5	179.1 (2)	C15^i—Fe1—C14—C15	179.998 (2)
B1—N2—C6—C5	−2.4 (3)	C12^i—Fe1—C14—C15	−98.68 (17)
N1—C5—C6—N2	0.1 (3)	C12—Fe1—C14—C15	81.31 (17)
C4—C5—C6—N2	178.4 (3)	C13^i—Fe1—C14—C15	−60.7 (2)
N1—C5—C6—C7	−178.1 (3)	C13—Fe1—C14—C15	119.3 (2)
C4—C5—C6—C7	0.1 (5)	C11^i—Fe1—C14—C15	−142.82 (15)
N2—C6—C7—C8	−0.9 (4)	C11—Fe1—C14—C15	37.18 (15)
C5—C6—C7—C8	177.2 (3)	C15^i—Fe1—C14—C13	60.7 (2)
C6—C7—C8—C9	2.7 (4)	C15—Fe1—C14—C13	−119.3 (2)
C7—C8—C9—C10	−1.2 (4)	C12^i—Fe1—C14—C13	142.00 (15)
C6—N2—C10—C9	4.1 (4)	C12—Fe1—C14—C13	−38.00 (15)
B1—N2—C10—C9	−174.2 (2)	C13^i—Fe1—C14—C13	180.0
C8—C9—C10—N2	−2.2 (4)	C11^i—Fe1—C14—C13	97.87 (16)
C15^i—Fe1—C11—C15	180.001 (1)	C11—Fe1—C14—C13	−82.13 (16)
C12^i—Fe1—C11—C15	62.3 (2)	C13—C14—C15—C11	−0.7 (3)
C12—Fe1—C11—C15	−117.7 (2)	Fe1—C14—C15—C11	−60.08 (18)
C14^i—Fe1—C11—C15	143.00 (16)	C13—C14—C15—Fe1	59.35 (18)
C14—Fe1—C11—C15	−37.00 (16)	C12—C11—C15—C14	1.0 (3)
C13^i—Fe1—C11—C15	99.44 (17)	B1—C11—C15—C14	−177.0 (2)
C13—Fe1—C11—C15	−80.56 (17)	Fe1—C11—C15—C14	59.61 (18)
C15^i—Fe1—C11—C12	−62.3 (2)	C12—C11—C15—Fe1	−58.64 (16)
C15—Fe1—C11—C12	117.7 (2)	B1—C11—C15—Fe1	123.4 (3)
C12^i—Fe1—C11—C12	180.0	C12^i—Fe1—C15—C14	98.44 (17)
C14^i—Fe1—C11—C12	−99.27 (16)	C12—Fe1—C15—C14	−81.56 (17)
C14—Fe1—C11—C12	80.73 (16)	C14^i—Fe1—C15—C14	180.0
C13^i—Fe1—C11—C12	−142.84 (15)	C13^i—Fe1—C15—C14	142.42 (16)
C13—Fe1—C11—C12	37.16 (15)	C13—Fe1—C15—C14	−37.59 (16)
C15^i—Fe1—C11—B1	57.9 (3)	C11^i—Fe1—C15—C14	59.8 (2)
C15—Fe1—C11—B1	−122.1 (3)	C11—Fe1—C15—C14	−120.2 (2)
C12^i—Fe1—C11—B1	−59.8 (3)	C12^i—Fe1—C15—C11	−141.32 (15)
C12—Fe1—C11—B1	120.2 (3)	C12—Fe1—C15—C11	38.68 (15)
C14^i—Fe1—C11—B1	20.9 (3)	C14^i—Fe1—C15—C11	−59.8 (2)
C14—Fe1—C11—B1	−159.1 (3)	C14—Fe1—C15—C11	120.2 (2)
C13^i—Fe1—C11—B1	−22.7 (3)	C13^i—Fe1—C15—C11	−97.34 (16)
C13—Fe1—C11—B1	157.3 (3)	C13—Fe1—C15—C11	82.66 (16)
C15—C11—C12—C13	−0.9 (3)	C11^i—Fe1—C15—C11	179.999 (1)
B1—C11—C12—C13	177.2 (2)	C10—N2—B1—C11	65.3 (3)
Fe1—C11—C12—C13	−59.56 (17)	C6—N2—B1—C11	−113.1 (2)
C15—C11—C12—Fe1	58.70 (16)	C10—N2—B1—N1	−178.3 (2)
B1—C11—C12—Fe1	−123.3 (2)	C6—N2—B1—N1	3.3 (3)
C15^i—Fe1—C12—C13	−98.38 (18)	C10—N2—B1—C16	−63.8 (3)
C15—Fe1—C12—C13	81.62 (18)	C6—N2—B1—C16	117.8 (2)
C14^i—Fe1—C12—C13	−142.15 (16)	C15—C11—B1—N2	−26.4 (4)
C14—Fe1—C12—C13	37.85 (16)	C12—C11—B1—N2	156.0 (2)
C13^i—Fe1—C12—C13	180.000 (1)	Fe1—C11—B1—N2	65.5 (3)
C11^i—Fe1—C12—C13	−59.9 (2)	C15—C11—B1—N1	−132.5 (3)
C11—Fe1—C12—C13	120.1 (2)	C12—C11—B1—N1	49.9 (3)
C15^i—Fe1—C12—C11	141.53 (15)	Fe1—C11—B1—N1	−40.6 (3)
C15—Fe1—C12—C11	−38.47 (15)	C15—C11—B1—C16	98.6 (3)
C14^i—Fe1—C12—C11	97.76 (16)	C12—C11—B1—C16	−79.0 (3)
C14—Fe1—C12—C11	−82.24 (16)	Fe1—C11—B1—C16	−169.59 (18)
C13^i—Fe1—C12—C11	59.9 (2)	C1—N1—B1—N2	−179.6 (2)
C13—Fe1—C12—C11	−120.1 (2)	C5—N1—B1—N2	−3.3 (3)
C11^i—Fe1—C12—C11	180.0	C1—N1—B1—C11	−63.8 (3)
C11—C12—C13—C14	0.4 (3)	C5—N1—B1—C11	112.5 (2)
Fe1—C12—C13—C14	−59.57 (18)	C1—N1—B1—C16	67.9 (3)
C11—C12—C13—Fe1	60.00 (17)	C5—N1—B1—C16	−115.8 (2)
C15^i—Fe1—C13—C14	−142.45 (15)	C17—C16—B1—N2	177.4 (2)
C15—Fe1—C13—C14	37.55 (15)	C17—C16—B1—C11	51.1 (3)
C12^i—Fe1—C13—C14	−61.3 (2)	C17—C16—B1—N1	−78.3 (3)
C12—Fe1—C13—C14	118.7 (2)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1A···F1	0.95	2.51	3.335 (3)	145
C2—H2A···N3^ii	0.95	2.55	3.391 (4)	148
C3—H3A···F2^iii	0.95	2.49	3.438 (3)	172
C8—H8A···F3^iv	0.95	2.57	3.288 (3)	133
C8—H8A···F4^iv	0.95	2.39	3.114 (4)	133
C10—H10A···F4^v	0.95	2.47	3.376 (3)	160
C12—H12A···F1	0.95	2.34	3.276 (3)	169
C16—H16B···F5^v	0.99	2.53	3.504 (3)	170

Symmetry codes: (ii) −x+1/2, y+1/2, −z+1/2; (iii) x, y+1, z; (iv) x+1, y+1, z; (v) x+1, y, z.