Isomorphism and phase transition in triferrocenylboroxine and triferrocenylborazine

The crystal structures of triferrocenyl­boroxine, [Fe₃(C₅H₅)₃(C₁₅H₁₂B₃O₃)], (I), and triferrocenyl­borazine, [Fe₃(C₅H₅)₃(C₁₅H₁₅B₃N₃)], (II), are isomorphous. At room temperature, the space group is Cmc2₁ and the mol­ecules have crystallographic m symmetry. A reversible phase transition occurs at 283 (2) K for (I) and at 263 (5) K for (II). In the low-temperature phase, the space group of both compounds is P2₁ and the mol­ecules no longer have internal symmetry. Intermolecular C—H...π interactions are enhanced in the low-temperature phase.

S1. Comment

Polynuclear aggregates of transition metals are of great current interest. Ferrocene is a particularly well suited building block for the generation of redox-active oligomers due to its high chemical stability and unique electrochemical properties. Our group is currently exploring the potential of boron-nitrogen and boron-oxygen bonds for the facile synthesis of ferrocene-containing macromolecules (Jäkle et al., 1995; Fontani et al., 1998; Grosche et al., 1999; Dinnebier et al., 2000). In this context, compounds (I) and (II) have been prepared and investigated by X-ray crystallography. The crystal structures of (I) and (II) at room temperature are isomorphous. The molecules show crystallographic m-symmetry: atoms Fe1, C11, C21, B1 and O2 (or N2) lie on a mirror plane (Figures 1a and 1 b). All three ferrocenyl substituents occupy the same side of the central six-membered ring. The molecules do not behave as rigid groups: the displacement parameters of the free five-membered rings are considerably larger than those of the B-substituted five-membered rings. Both molecules show larger than average displacement parameters in the direction normal to the mirror plane. The occurrence of large amplitude thermal motion is often found in the high temperature phase of structures which undergo phase transitions.

The B—O bond lengths in (I) range from 1.376 (3) to 1.397 (3) Å with an average value of 1.384 Å. Very similar B—O bond lengths with an average of 1.381 Å have been reported for other boroxines (Boese et al., 1987; Brock et al., 1987; Satoh et al., 1994; Beckett et al., 1997; Song et al., 1993; Avent et al., 1990). The B—N bond lengths in (II) range from 1.423 (6) to 1.442 (7) Å with an average value of 1.431 Å. Similar B—N bond lengths with an average value of 1.434 Å have been reported for other borazines (Boese et al., 1995; Viswamitra & Vaidya, 1965; Lux et al., 1979). A B—N bond length of 1.431 Å has also been obtained by an ab initio calculation of borazine (Kiran et al., 2001). The B—N bond lengths in (II) are about 0.05 Å longer than the B—O bond lengths in (I).

The six-membered boroxine ring in (I) shows a small deviation from planarity: ring atoms O2 and B1 deviate by 0.061 (5) and 0.078 (4) Å, respectively, in the same direction from the plane through O1/O1'/B2/B2'. A smaller deviation from planarity is observed for the borazine ring in (II): ring atoms N2 and B1 deviate by only 0.037 (10) and 0.031 (10) Å, respectively, from the plane through N1/N1'/B2/B2'. The ferrocenyl groups are slightly tilted toward the center of the molecule. As a result B1 deviates by 0.221 (6) Å from the plane through C11/C12/C13/C12'/C13' and B2 deviates by 0.203 (5) Å from the plane through C31/C32/C33/C34/C35 in (I). Corresponding values in (II) are 0.146 (13) Å for B1 and 0.149 (9) Å for B2. The five-membered rings of the ferrocenyl groups approximately have eclipsed conformations. A very similar molecular geometry has been observed in the crystal structure of triferrocenyltriselenatriborinane (Horn et al., 1992). The tilting of the ferrocenyl groups toward the center of the molecule is even slightly more pronounced in that compound. There are no short intramolecular contacts in (I) and (II). The N—H groups of (II) cannot act as hydrogen bond donors, due to shielding by C—H bonds of the neighboring ferrocenyl groups. This forward shielding of the N—H and O groups is a requirement for the isomorphism of (I) and (II).

The crystal packing of (I) shows a weak intermolecular C—H···O interaction with a H···O distance of 2.70 Å and three intermolecular C—H···C(π) interactions with H···C(π) distances of 2.70, 2.88 and 2.90 Å (Table 1, Fig. 2). The crystal packing of (II) is similar. It shows a weak intermolecular C—H···N interaction with a H···N distances of 2.75 Å and three intermolecular C—H···C(π) interactions with H···C distances of 2.78, 2.86 and 2.93 Å (Table 2). Intermolecular interactions with H···C distances exceeding 3.0 Å have not been included in Tables 1 and 2. The C—H donor groups do not point toward the centroids of the acceptor cyclopentadienyl rings. In contrast they point closer to individual C atoms of those groups.

On cooling both compounds undergo a reversible phase transition, (I) at 283 (2) K and (II) at 263 (5) K. Below the phase transition temperature the crystal structures are monoclinic with space group P2₁. The low temperature cells are related to the high temperature cells by the transformation: a_low = 0.5 a_high - 0.5 b_high, b_low = c_high and c_low = -0.5 a_high - 0.5 b_high. The loss of the mirror symmetry can result in twinning of the crystals. The twin domains in the low temperature phase of (I) were found to be related by: h' = -0.08 h + 0.91 l, k' = k and l' = 1.09 h + 0.08 l. This twin relation indeed corresponds to the mirror plane of the high temperature structure. The twin relations for the cell constants are identical to the relations found for the Miller indices h, k and l. The structure of (I) was determined at 154 K. The volume fraction of the twin domain refined to 0.209 (4). Only reflections belonging to the major domain were used for the structure refinement. R-values and residual density of the low temperature structure were larger than for the room temperature structure as a result of the twinning. The largest residual density was observed within 1 Å of the Fe atoms. The dimensions of the molecule at low temperature are similar to the room temperature geometry. The B—O bond lengths range from 1.378 (8) to 1.388 (8) Å with an average value of 1.383 Å. Also the deviation from planarity of the boroxine ring and the tilting of the ferrocenyl groups is as observed at room temperature. The structure of (II) at 100 K is reported by Ma et al. (2001). The low temperature phase of (II) again is isomorphous with the low temperature phase of (I). Cell constants of (II) at 100 K are a= 11.046 (2), b = 10.316 (1), c = 12.040 (2) Å, β = 99.74 (1) °, V = 1352.2 (4) ų. The small crystal of (II) used by Ma et al. (2001) was cooled through the phase transition without occurrence of twinning. The larger crystal of (II) used in the present determination was seriously twinned in the low temperature phase, resulting in poor net intensities. Thus those data will not be given here.

The crystal packing of (I) at 154 K shows two weak intermolecular C—H···O interactions with H···O distances of 2.64 and 2.79 Å and nine intermolecular C—H···C interactions with H···C distances less than 2.95 Å (Table 3, Fig. 3). The intermolecular C—H···π interactions are clearly enhanced in the low temperature phase. Thermal parameters at 154 K are reduced to about 40% of their room temperature values. No larger than average displacement parameters are found for the low temperature structure.

S2. Experimental

The synthesis of (I) has been reported by Guo et al. (2001). Orange crystals suitable for the X-ray analysis were obtained by evaporation at room temperature of a solution in chloroform. The synthesis of (II) is reported by Ma et al. (2001). Orange crystals suitable for the X-ray analysis were obtained by evaporation at room temperature of a solution in acetone.

S3. Refinement

The H atoms were taken from a difference Fourier synthesis. They were refined with fixed individual thermal parameters [U(H) = 1.2U_eq(C) or U(H) = 1.2U_eq(N)] using a riding model with fixed distances: H—N = 0.86 Å, H—C(aromatic) = 0.93 Å at room temperature and H—C(aromatic) = 0.95 Å at 154 K.

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, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Sheldrick, 1996); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures

	Fig. 1. The molecular structure with 50% probability displacement ellipsoids. a: (I) at room temperature, b: (II) at room temperature, c: (I) at 154 K.
	Fig. 2. Crystal packing of (I) at room temperature viewed down 0 1 - 1. Intermolecular C—H···O and C—H···C interactions are shown as dotted lines.
	Fig. 3. Crystal packing of (I) at 154 K with view direction as in figure 2. Intermolecular C—H···O and C—H···C interactions are shown as dotted lines.

(IRT) triferrocenylboroxine

Crystal data

C30H27B3Fe3O3	Dx = 1.578 Mg m^−3
Mr = 635.50	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Cmc21	Cell parameters from 102 reflections
a = 17.643 (4) Å	θ = 3–23°
b = 14.466 (2) Å	µ = 1.64 mm^−1
c = 10.481 (3) Å	T = 294 K
V = 2675.1 (10) Å^3	Plate, orange
Z = 4	0.59 × 0.50 × 0.19 mm
F(000) = 1296

Data collection

SIEMENS SMART CCD diffractometer	4607 independent reflections
Radiation source: normal-focus sealed tube	3291 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.055
ω scans	θmax = 32.4°, θmin = 1.8°
Absorption correction: numerical (SHELXTL, Sheldrick, 1996)	h = −25→25
Tmin = 0.346, Tmax = 0.750	k = −21→21
27963 measured reflections	l = −15→15

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.039	H atom parameters constrained
wR(F^2) = 0.108	w = 1/[σ^2(Fo^2) + (0.06P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.12	(Δ/σ)max = 0.001
4607 reflections	Δρmax = 0.52 e Å^−3
184 parameters	Δρmin = −0.37 e Å^−3
1 restraint	Absolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.27 (2)

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	0.62556 (3)	0.22475 (4)	0.04664 (14)
Fe2	0.31561 (3)	0.87625 (2)	0.70081 (4)	0.04884 (12)
O1	0.43246 (12)	0.85014 (11)	0.38356 (16)	0.0522 (5)
O2	0.5000	0.94453 (16)	0.5308 (2)	0.0543 (6)
C11	0.5000	0.7655 (2)	0.2056 (4)	0.0466 (7)
C12	0.43500 (19)	0.72641 (17)	0.1434 (2)	0.0510 (6)
H12	0.3846	0.7392	0.1627	0.061*
C13	0.46072 (19)	0.66485 (18)	0.0476 (3)	0.0568 (7)
H13	0.4300	0.6302	−0.0064	0.068*
C21	0.5000	0.5972 (4)	0.4140 (5)	0.095 (2)
H21	0.5000	0.6410	0.4788	0.114*
C22	0.4349 (3)	0.5573 (2)	0.3550 (4)	0.0862 (12)
H22	0.3846	0.5703	0.3745	0.103*
C23	0.4605 (2)	0.4950 (2)	0.2626 (4)	0.0816 (11)
H23	0.4298	0.4594	0.2098	0.098*
C31	0.35702 (17)	0.94457 (15)	0.5447 (2)	0.0474 (6)
C32	0.28235 (18)	0.91025 (18)	0.5211 (3)	0.0538 (7)
H32	0.2692	0.8689	0.4569	0.065*
C33	0.2320 (2)	0.94873 (17)	0.6103 (3)	0.0596 (7)
H33	0.1803	0.9371	0.6150	0.072*
C34	0.27323 (18)	1.00808 (16)	0.6917 (3)	0.0569 (6)
H34	0.2536	1.0426	0.7589	0.068*
C35	0.34956 (17)	1.00545 (17)	0.6525 (3)	0.0515 (6)
H35	0.3890	1.0380	0.6904	0.062*
C41	0.3828 (3)	0.7675 (3)	0.7413 (5)	0.1073 (17)
H41	0.4250	0.7497	0.6941	0.129*
C42	0.3074 (3)	0.7375 (2)	0.7224 (5)	0.1077 (18)
H42	0.2906	0.6964	0.6603	0.129*
C43	0.2631 (3)	0.7811 (2)	0.8138 (4)	0.0838 (12)
H43	0.2110	0.7745	0.8237	0.101*
C44	0.3095 (3)	0.8357 (3)	0.8872 (4)	0.0772 (10)
H44	0.2936	0.8717	0.9556	0.093*
C45	0.3820 (3)	0.8292 (3)	0.8450 (4)	0.0883 (13)
H45	0.4237	0.8600	0.8786	0.106*
B1	0.5000	0.8241 (2)	0.3287 (3)	0.0452 (9)
B2	0.4315 (2)	0.91197 (17)	0.4859 (3)	0.0478 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0681 (3)	0.0383 (2)	0.0335 (3)	0.000	0.000	0.00439 (19)
Fe2	0.0734 (3)	0.03550 (15)	0.0377 (2)	−0.00034 (14)	−0.0021 (2)	0.00294 (15)
O1	0.0706 (13)	0.0501 (8)	0.0358 (9)	0.0021 (8)	−0.0031 (8)	−0.0061 (7)
O2	0.0697 (18)	0.0495 (13)	0.0437 (14)	0.000	0.000	−0.0085 (10)
C11	0.069 (2)	0.0380 (13)	0.0326 (17)	0.000	0.000	0.0010 (15)
C12	0.0664 (17)	0.0484 (11)	0.0383 (12)	0.0047 (11)	−0.0040 (12)	0.0011 (10)
C13	0.0852 (19)	0.0524 (12)	0.0328 (12)	−0.0066 (13)	−0.0116 (14)	−0.0018 (11)
C21	0.182 (8)	0.067 (3)	0.037 (2)	0.000	0.000	0.013 (2)
C22	0.103 (3)	0.079 (2)	0.077 (2)	0.0036 (19)	0.024 (2)	0.039 (2)
C23	0.110 (3)	0.0485 (14)	0.086 (3)	−0.0124 (16)	−0.004 (2)	0.0162 (16)
C31	0.0707 (16)	0.0368 (11)	0.0346 (11)	0.0004 (10)	−0.0024 (12)	−0.0002 (9)
C32	0.077 (2)	0.0440 (12)	0.0404 (13)	−0.0013 (13)	−0.0083 (12)	−0.0003 (10)
C33	0.0661 (18)	0.0539 (14)	0.0589 (16)	−0.0007 (13)	0.0012 (15)	0.0064 (12)
C34	0.0830 (19)	0.0425 (10)	0.0453 (13)	0.0109 (12)	0.0050 (15)	−0.0028 (11)
C35	0.079 (2)	0.0356 (11)	0.0399 (12)	−0.0045 (10)	−0.0012 (13)	−0.0019 (10)
C41	0.145 (4)	0.071 (2)	0.106 (3)	0.046 (3)	0.024 (3)	0.036 (3)
C42	0.213 (5)	0.0360 (13)	0.074 (3)	−0.014 (2)	−0.020 (4)	0.0096 (18)
C43	0.109 (3)	0.0672 (19)	0.076 (2)	−0.019 (2)	−0.002 (2)	0.0299 (19)
C44	0.110 (3)	0.074 (2)	0.0475 (18)	−0.010 (2)	−0.0045 (18)	0.0172 (16)
C45	0.100 (3)	0.077 (2)	0.088 (3)	−0.006 (2)	−0.030 (2)	0.038 (2)
B1	0.071 (3)	0.0354 (15)	0.0291 (15)	0.000	0.000	0.0023 (13)
B2	0.072 (2)	0.0374 (11)	0.0341 (12)	0.0015 (12)	−0.0036 (12)	0.0028 (9)

Geometric parameters (Å, º)

Fe1—C21	2.025 (5)	C13—H13	0.9300
Fe1—C11	2.035 (3)	C21—C22^i	1.426 (6)
Fe1—C22^i	2.039 (3)	C21—C22	1.426 (6)
Fe1—C22	2.039 (3)	C21—H21	0.9300
Fe1—C12^i	2.042 (3)	C22—C23	1.398 (6)
Fe1—C12	2.042 (3)	C22—H22	0.9300
Fe1—C23^i	2.052 (3)	C23—C23^i	1.394 (8)
Fe1—C23	2.052 (3)	C23—H23	0.9300
Fe1—C13^i	2.062 (3)	C31—C32	1.429 (4)
Fe1—C13	2.062 (3)	C31—C35	1.439 (4)
Fe2—C41	2.016 (4)	C31—B2	1.526 (4)
Fe2—C42	2.025 (3)	C32—C33	1.404 (4)
Fe2—C35	2.027 (3)	C32—H32	0.9300
Fe2—C45	2.030 (4)	C33—C34	1.412 (4)
Fe2—C32	2.033 (3)	C33—H33	0.9300
Fe2—C43	2.039 (3)	C34—C35	1.409 (4)
Fe2—C44	2.042 (4)	C34—H34	0.9300
Fe2—C33	2.043 (3)	C35—H35	0.9300
Fe2—C31	2.046 (3)	C41—C45	1.406 (7)
Fe2—C34	2.051 (2)	C41—C42	1.413 (7)
O1—B1	1.376 (3)	C41—H41	0.9300
O1—B2	1.397 (3)	C42—C43	1.389 (6)
O2—B2^i	1.380 (3)	C42—H42	0.9300
O2—B2	1.380 (3)	C43—C44	1.373 (6)
C11—C12	1.435 (4)	C43—H43	0.9300
C11—C12^i	1.435 (4)	C44—C45	1.357 (6)
C11—B1	1.544 (5)	C44—H44	0.9300
C12—C13	1.417 (4)	C45—H45	0.9300
C12—H12	0.9300	B1—O1^i	1.376 (3)
C13—C13^i	1.386 (7)
C21—Fe1—C11	107.4 (2)	B1—C11—Fe1	117.6 (2)
C21—Fe1—C22^i	41.06 (15)	C13—C12—C11	108.3 (3)
C11—Fe1—C22^i	123.24 (14)	C13—C12—Fe1	70.56 (15)
C21—Fe1—C22	41.06 (15)	C11—C12—Fe1	69.12 (16)
C11—Fe1—C22	123.24 (14)	C13—C12—H12	125.9
C22^i—Fe1—C22	68.5 (3)	C11—C12—H12	125.9
C21—Fe1—C12^i	123.62 (15)	Fe1—C12—H12	126.0
C11—Fe1—C12^i	41.23 (10)	C13^i—C13—C12	108.68 (18)
C22^i—Fe1—C12^i	108.02 (15)	C13^i—C13—Fe1	70.36 (9)
C22—Fe1—C12^i	160.34 (15)	C12—C13—Fe1	69.04 (14)
C21—Fe1—C12	123.62 (15)	C13^i—C13—H13	125.7
C11—Fe1—C12	41.23 (10)	C12—C13—H13	125.7
C22^i—Fe1—C12	160.35 (15)	Fe1—C13—H13	126.5
C22—Fe1—C12	108.02 (15)	C22^i—C21—C22	107.3 (5)
C12^i—Fe1—C12	68.33 (18)	C22^i—C21—Fe1	70.0 (2)
C21—Fe1—C23^i	67.9 (2)	C22—C21—Fe1	70.0 (2)
C11—Fe1—C23^i	159.23 (12)	C22^i—C21—H21	126.4
C22^i—Fe1—C23^i	39.95 (17)	C22—C21—H21	126.4
C22—Fe1—C23^i	67.42 (16)	Fe1—C21—H21	125.3
C12^i—Fe1—C23^i	123.19 (15)	C23—C22—C21	107.6 (4)
C12—Fe1—C23^i	158.29 (14)	C23—C22—Fe1	70.5 (2)
C21—Fe1—C23	67.9 (2)	C21—C22—Fe1	69.0 (2)
C11—Fe1—C23	159.23 (12)	C23—C22—H22	126.2
C22^i—Fe1—C23	67.42 (16)	C21—C22—H22	126.2
C22—Fe1—C23	39.95 (17)	Fe1—C22—H22	125.9
C12^i—Fe1—C23	158.29 (14)	C23^i—C23—C22	108.8 (3)
C12—Fe1—C23	123.19 (15)	C23^i—C23—Fe1	70.14 (11)
C23^i—Fe1—C23	39.7 (2)	C22—C23—Fe1	69.52 (18)
C21—Fe1—C13^i	159.68 (11)	C23^i—C23—H23	125.6
C11—Fe1—C13^i	68.70 (13)	C22—C23—H23	125.6
C22^i—Fe1—C13^i	123.19 (17)	Fe1—C23—H23	126.3
C22—Fe1—C13^i	157.79 (17)	C32—C31—C35	105.3 (2)
C12^i—Fe1—C13^i	40.40 (11)	C32—C31—B2	128.1 (2)
C12—Fe1—C13^i	67.41 (12)	C35—C31—B2	125.8 (3)
C23^i—Fe1—C13^i	108.28 (15)	C32—C31—Fe2	68.98 (15)
C23—Fe1—C13^i	122.82 (15)	C35—C31—Fe2	68.59 (15)
C21—Fe1—C13	159.68 (11)	B2—C31—Fe2	118.75 (17)
C11—Fe1—C13	68.70 (13)	C33—C32—C31	109.3 (2)
C22^i—Fe1—C13	157.79 (17)	C33—C32—Fe2	70.23 (17)
C22—Fe1—C13	123.19 (17)	C31—C32—Fe2	70.00 (15)
C12^i—Fe1—C13	67.41 (12)	C33—C32—H32	125.4
C12—Fe1—C13	40.40 (11)	C31—C32—H32	125.4
C23^i—Fe1—C13	122.82 (15)	Fe2—C32—H32	126.0
C23—Fe1—C13	108.28 (15)	C32—C33—C34	108.5 (3)
C13^i—Fe1—C13	39.27 (19)	C32—C33—Fe2	69.47 (17)
C41—Fe2—C42	40.9 (2)	C34—C33—Fe2	70.12 (17)
C41—Fe2—C35	126.79 (19)	C32—C33—H33	125.7
C42—Fe2—C35	164.37 (19)	C34—C33—H33	125.7
C41—Fe2—C45	40.7 (2)	Fe2—C33—H33	126.3
C42—Fe2—C45	68.01 (18)	C35—C34—C33	107.4 (3)
C35—Fe2—C45	108.96 (14)	C35—C34—Fe2	68.88 (15)
C41—Fe2—C32	123.63 (18)	C33—C34—Fe2	69.53 (15)
C42—Fe2—C32	108.81 (16)	C35—C34—H34	126.3
C35—Fe2—C32	68.34 (11)	C33—C34—H34	126.3
C45—Fe2—C32	159.63 (18)	Fe2—C34—H34	126.9
C41—Fe2—C43	67.5 (2)	C34—C35—C31	109.5 (3)
C42—Fe2—C43	39.98 (18)	C34—C35—Fe2	70.70 (15)
C35—Fe2—C43	154.40 (16)	C31—C35—Fe2	70.05 (14)
C45—Fe2—C43	66.62 (18)	C34—C35—H35	125.3
C32—Fe2—C43	124.77 (15)	C31—C35—H35	125.3
C41—Fe2—C44	66.7 (2)	Fe2—C35—H35	125.6
C42—Fe2—C44	66.72 (19)	C45—C41—C42	107.1 (5)
C35—Fe2—C44	121.29 (14)	C45—C41—Fe2	70.2 (2)
C45—Fe2—C44	38.92 (18)	C42—C41—Fe2	69.9 (2)
C32—Fe2—C44	160.09 (16)	C45—C41—H41	126.5
C43—Fe2—C44	39.31 (16)	C42—C41—H41	126.5
C41—Fe2—C33	157.4 (2)	Fe2—C41—H41	125.1
C42—Fe2—C33	120.58 (17)	C43—C42—C41	107.1 (4)
C35—Fe2—C33	67.92 (12)	C43—C42—Fe2	70.56 (18)
C45—Fe2—C33	159.14 (17)	C41—C42—Fe2	69.19 (18)
C32—Fe2—C33	40.31 (12)	C43—C42—H42	126.4
C43—Fe2—C33	106.73 (17)	C41—C42—H42	126.4
C44—Fe2—C33	123.60 (16)	Fe2—C42—H42	125.4
C41—Fe2—C31	109.61 (17)	C44—C43—C42	108.1 (4)
C42—Fe2—C31	126.40 (17)	C44—C43—Fe2	70.5 (2)
C35—Fe2—C31	41.36 (10)	C42—C43—Fe2	69.5 (2)
C45—Fe2—C31	123.47 (16)	C44—C43—H43	125.9
C32—Fe2—C31	41.02 (12)	C42—C43—H43	125.9
C43—Fe2—C31	162.35 (14)	Fe2—C43—H43	125.7
C44—Fe2—C31	157.26 (14)	C45—C44—C43	109.9 (4)
C33—Fe2—C31	68.81 (12)	C45—C44—Fe2	70.0 (2)
C41—Fe2—C34	161.9 (2)	C43—C44—Fe2	70.2 (2)
C42—Fe2—C34	154.3 (2)	C45—C44—H44	125.1
C35—Fe2—C34	40.41 (11)	C43—C44—H44	125.1
C45—Fe2—C34	123.86 (16)	Fe2—C44—H44	126.3
C32—Fe2—C34	68.09 (12)	C44—C45—C41	107.8 (4)
C43—Fe2—C34	119.26 (17)	C44—C45—Fe2	71.1 (2)
C44—Fe2—C34	107.00 (15)	C41—C45—Fe2	69.1 (2)
C33—Fe2—C34	40.35 (11)	C44—C45—H45	126.1
C31—Fe2—C34	69.14 (11)	C41—C45—H45	126.1
B1—O1—B2	120.4 (2)	Fe2—C45—H45	125.3
B2^i—O2—B2	122.3 (3)	O1^i—B1—O1	120.0 (3)
C12—C11—C12^i	106.1 (3)	O1^i—B1—C11	119.98 (15)
C12—C11—B1	126.58 (17)	O1—B1—C11	119.97 (15)
C12^i—C11—B1	126.58 (17)	O2—B2—O1	118.0 (3)
C12—C11—Fe1	69.65 (15)	O2—B2—C31	120.7 (2)
C12^i—C11—Fe1	69.65 (15)	O1—B2—C31	121.2 (3)
C21—Fe1—C11—C12	−121.55 (16)	C35—Fe2—C33—C32	82.10 (18)
C22^i—Fe1—C11—C12	−163.9 (2)	C45—Fe2—C33—C32	167.5 (4)
C22—Fe1—C11—C12	−79.2 (3)	C43—Fe2—C33—C32	−124.49 (19)
C12^i—Fe1—C11—C12	116.9 (3)	C44—Fe2—C33—C32	−164.11 (19)
C23^i—Fe1—C11—C12	165.1 (4)	C31—Fe2—C33—C32	37.44 (16)
C23—Fe1—C11—C12	−48.2 (5)	C34—Fe2—C33—C32	119.8 (2)
C13^i—Fe1—C11—C12	79.6 (2)	C41—Fe2—C33—C34	−172.7 (4)
C13—Fe1—C11—C12	37.31 (18)	C42—Fe2—C33—C34	157.0 (3)
C21—Fe1—C11—C12^i	121.55 (16)	C35—Fe2—C33—C34	−37.67 (18)
C22^i—Fe1—C11—C12^i	79.2 (3)	C45—Fe2—C33—C34	47.8 (5)
C22—Fe1—C11—C12^i	163.9 (2)	C32—Fe2—C33—C34	−119.8 (2)
C12—Fe1—C11—C12^i	−116.9 (3)	C43—Fe2—C33—C34	115.7 (2)
C23^i—Fe1—C11—C12^i	48.2 (5)	C44—Fe2—C33—C34	76.1 (2)
C23—Fe1—C11—C12^i	−165.1 (4)	C31—Fe2—C33—C34	−82.32 (18)
C13^i—Fe1—C11—C12^i	−37.31 (18)	C32—C33—C34—C35	−0.4 (3)
C13—Fe1—C11—C12^i	−79.6 (2)	Fe2—C33—C34—C35	58.66 (18)
C21—Fe1—C11—B1	0.0	C32—C33—C34—Fe2	−59.02 (18)
C22^i—Fe1—C11—B1	−42.31 (17)	C41—Fe2—C34—C35	51.8 (6)
C22—Fe1—C11—B1	42.31 (17)	C42—Fe2—C34—C35	−169.9 (4)
C12^i—Fe1—C11—B1	−121.55 (16)	C45—Fe2—C34—C35	79.4 (2)
C12—Fe1—C11—B1	121.55 (16)	C32—Fe2—C34—C35	−81.88 (19)
C23^i—Fe1—C11—B1	−73.4 (4)	C43—Fe2—C34—C35	159.5 (2)
C23—Fe1—C11—B1	73.4 (4)	C44—Fe2—C34—C35	118.6 (2)
C13^i—Fe1—C11—B1	−158.86 (10)	C33—Fe2—C34—C35	−119.1 (3)
C13—Fe1—C11—B1	158.86 (10)	C31—Fe2—C34—C35	−37.68 (17)
C12^i—C11—C12—C13	0.6 (4)	C41—Fe2—C34—C33	170.9 (5)
B1—C11—C12—C13	−169.8 (3)	C42—Fe2—C34—C33	−50.8 (5)
Fe1—C11—C12—C13	−59.92 (18)	C35—Fe2—C34—C33	119.1 (3)
C12^i—C11—C12—Fe1	60.5 (2)	C45—Fe2—C34—C33	−161.5 (2)
B1—C11—C12—Fe1	−109.9 (3)	C32—Fe2—C34—C33	37.25 (18)
C21—Fe1—C12—C13	−163.02 (19)	C43—Fe2—C34—C33	−81.4 (2)
C11—Fe1—C12—C13	119.4 (3)	C44—Fe2—C34—C33	−122.3 (2)
C22^i—Fe1—C12—C13	163.1 (4)	C31—Fe2—C34—C33	81.44 (19)
C22—Fe1—C12—C13	−120.4 (2)	C33—C34—C35—C31	0.5 (3)
C12^i—Fe1—C12—C13	80.16 (18)	Fe2—C34—C35—C31	59.52 (18)
C23^i—Fe1—C12—C13	−46.3 (5)	C33—C34—C35—Fe2	−59.06 (18)
C23—Fe1—C12—C13	−79.0 (3)	C32—C31—C35—C34	−0.4 (3)
C13^i—Fe1—C12—C13	36.4 (2)	B2—C31—C35—C34	−170.7 (2)
C21—Fe1—C12—C11	77.6 (2)	Fe2—C31—C35—C34	−59.92 (19)
C22^i—Fe1—C12—C11	43.7 (5)	C32—C31—C35—Fe2	59.55 (16)
C22—Fe1—C12—C11	120.2 (2)	B2—C31—C35—Fe2	−110.7 (2)
C12^i—Fe1—C12—C11	−39.23 (19)	C41—Fe2—C35—C34	−162.2 (3)
C23^i—Fe1—C12—C11	−165.7 (4)	C42—Fe2—C35—C34	163.6 (6)
C23—Fe1—C12—C11	161.6 (2)	C45—Fe2—C35—C34	−120.3 (2)
C13^i—Fe1—C12—C11	−82.99 (19)	C32—Fe2—C35—C34	81.20 (19)
C13—Fe1—C12—C11	−119.4 (3)	C43—Fe2—C35—C34	−45.0 (4)
C11—C12—C13—C13^i	−0.4 (2)	C44—Fe2—C35—C34	−79.3 (2)
Fe1—C12—C13—C13^i	−59.4 (2)	C33—Fe2—C35—C34	37.62 (18)
C11—C12—C13—Fe1	59.03 (19)	C31—Fe2—C35—C34	120.2 (2)
C21—Fe1—C13—C13^i	164.5 (5)	C41—Fe2—C35—C31	77.6 (3)
C11—Fe1—C13—C13^i	82.00 (16)	C42—Fe2—C35—C31	43.4 (7)
C22^i—Fe1—C13—C13^i	−45.0 (3)	C45—Fe2—C35—C31	119.5 (2)
C22—Fe1—C13—C13^i	−161.38 (16)	C32—Fe2—C35—C31	−38.98 (17)
C12^i—Fe1—C13—C13^i	37.41 (10)	C43—Fe2—C35—C31	−165.2 (3)
C12—Fe1—C13—C13^i	120.05 (17)	C44—Fe2—C35—C31	160.5 (2)
C23^i—Fe1—C13—C13^i	−78.52 (15)	C33—Fe2—C35—C31	−82.56 (18)
C23—Fe1—C13—C13^i	−119.85 (14)	C34—Fe2—C35—C31	−120.2 (2)
C21—Fe1—C13—C12	44.5 (5)	C42—Fe2—C41—C45	−117.7 (4)
C11—Fe1—C13—C12	−38.05 (16)	C35—Fe2—C41—C45	75.7 (3)
C22^i—Fe1—C13—C12	−165.0 (3)	C32—Fe2—C41—C45	162.5 (2)
C22—Fe1—C13—C12	78.6 (2)	C43—Fe2—C41—C45	−79.8 (3)
C12^i—Fe1—C13—C12	−82.6 (2)	C44—Fe2—C41—C45	−36.9 (3)
C23^i—Fe1—C13—C12	161.43 (18)	C33—Fe2—C41—C45	−159.3 (4)
C23—Fe1—C13—C12	120.1 (2)	C31—Fe2—C41—C45	118.9 (3)
C13^i—Fe1—C13—C12	−120.05 (17)	C34—Fe2—C41—C45	36.2 (7)
C11—Fe1—C21—C22^i	−121.0 (2)	C35—Fe2—C41—C42	−166.7 (3)
C22—Fe1—C21—C22^i	118.0 (5)	C45—Fe2—C41—C42	117.7 (4)
C12^i—Fe1—C21—C22^i	−78.6 (3)	C32—Fe2—C41—C42	−79.9 (3)
C12—Fe1—C21—C22^i	−163.4 (2)	C43—Fe2—C41—C42	37.9 (3)
C23^i—Fe1—C21—C22^i	37.5 (3)	C44—Fe2—C41—C42	80.7 (3)
C23—Fe1—C21—C22^i	80.5 (3)	C33—Fe2—C41—C42	−41.6 (6)
C13^i—Fe1—C21—C22^i	−45.6 (7)	C31—Fe2—C41—C42	−123.4 (3)
C13—Fe1—C21—C22^i	163.5 (4)	C34—Fe2—C41—C42	153.9 (5)
C11—Fe1—C21—C22	121.0 (2)	C45—C41—C42—C43	0.0 (4)
C22^i—Fe1—C21—C22	−118.0 (5)	Fe2—C41—C42—C43	−60.7 (2)
C12^i—Fe1—C21—C22	163.4 (2)	C45—C41—C42—Fe2	60.7 (2)
C12—Fe1—C21—C22	78.6 (3)	C41—Fe2—C42—C43	117.9 (4)
C23^i—Fe1—C21—C22	−80.5 (3)	C35—Fe2—C42—C43	161.2 (5)
C23—Fe1—C21—C22	−37.5 (3)	C45—Fe2—C42—C43	79.4 (3)
C13^i—Fe1—C21—C22	−163.5 (4)	C32—Fe2—C42—C43	−122.1 (3)
C13—Fe1—C21—C22	45.6 (7)	C44—Fe2—C42—C43	37.1 (3)
C22^i—C21—C22—C23	−0.1 (5)	C33—Fe2—C42—C43	−79.4 (3)
Fe1—C21—C22—C23	60.2 (3)	C31—Fe2—C42—C43	−164.4 (2)
C22^i—C21—C22—Fe1	−60.3 (3)	C34—Fe2—C42—C43	−43.7 (5)
C21—Fe1—C22—C23	−118.6 (4)	C35—Fe2—C42—C41	43.3 (7)
C11—Fe1—C22—C23	163.4 (2)	C45—Fe2—C42—C41	−38.5 (3)
C22^i—Fe1—C22—C23	−80.0 (3)	C32—Fe2—C42—C41	120.0 (3)
C12^i—Fe1—C22—C23	−163.5 (4)	C43—Fe2—C42—C41	−117.9 (4)
C12—Fe1—C22—C23	120.5 (2)	C44—Fe2—C42—C41	−80.8 (3)
C23^i—Fe1—C22—C23	−36.8 (3)	C33—Fe2—C42—C41	162.7 (3)
C13^i—Fe1—C22—C23	46.3 (5)	C31—Fe2—C42—C41	77.7 (3)
C13—Fe1—C22—C23	78.6 (3)	C34—Fe2—C42—C41	−161.6 (4)
C11—Fe1—C22—C21	−77.9 (3)	C41—C42—C43—C44	−0.3 (4)
C22^i—Fe1—C22—C21	38.6 (3)	Fe2—C42—C43—C44	−60.1 (2)
C12^i—Fe1—C22—C21	−44.9 (6)	C41—C42—C43—Fe2	59.8 (3)
C12—Fe1—C22—C21	−120.9 (3)	C41—Fe2—C43—C44	80.2 (3)
C23^i—Fe1—C22—C21	81.8 (3)	C42—Fe2—C43—C44	119.0 (4)
C23—Fe1—C22—C21	118.6 (4)	C35—Fe2—C43—C44	−49.4 (5)
C13^i—Fe1—C22—C21	164.9 (3)	C45—Fe2—C43—C44	35.9 (3)
C13—Fe1—C22—C21	−162.8 (3)	C32—Fe2—C43—C44	−163.5 (3)
C21—C22—C23—C23^i	0.1 (3)	C33—Fe2—C43—C44	−123.0 (3)
Fe1—C22—C23—C23^i	59.3 (3)	C31—Fe2—C43—C44	164.4 (4)
C21—C22—C23—Fe1	−59.2 (3)	C34—Fe2—C43—C44	−81.1 (3)
C21—Fe1—C23—C23^i	−81.57 (10)	C41—Fe2—C43—C42	−38.8 (3)
C11—Fe1—C23—C23^i	−162.3 (5)	C35—Fe2—C43—C42	−168.4 (3)
C22^i—Fe1—C23—C23^i	−37.01 (18)	C45—Fe2—C43—C42	−83.1 (3)
C22—Fe1—C23—C23^i	−120.1 (2)	C32—Fe2—C43—C42	77.5 (3)
C12^i—Fe1—C23—C23^i	45.0 (4)	C44—Fe2—C43—C42	−119.0 (4)
C12—Fe1—C23—C23^i	161.78 (17)	C33—Fe2—C43—C42	117.9 (3)
C13^i—Fe1—C23—C23^i	78.9 (3)	C31—Fe2—C43—C42	45.4 (7)
C13—Fe1—C23—C23^i	119.71 (12)	C34—Fe2—C43—C42	159.9 (3)
C21—Fe1—C23—C22	38.5 (3)	C42—C43—C44—C45	0.6 (4)
C11—Fe1—C23—C22	−42.2 (6)	Fe2—C43—C44—C45	−58.9 (2)
C22^i—Fe1—C23—C22	83.0 (4)	C42—C43—C44—Fe2	59.5 (2)
C12^i—Fe1—C23—C22	165.1 (4)	C41—Fe2—C44—C45	38.6 (3)
C12—Fe1—C23—C22	−78.2 (3)	C42—Fe2—C44—C45	83.3 (3)
C23^i—Fe1—C23—C22	120.1 (2)	C35—Fe2—C44—C45	−81.5 (3)
C13^i—Fe1—C23—C22	−161.0 (3)	C32—Fe2—C44—C45	164.3 (4)
C13—Fe1—C23—C22	−120.2 (3)	C43—Fe2—C44—C45	121.0 (4)
C41—Fe2—C31—C32	119.1 (2)	C33—Fe2—C44—C45	−164.4 (2)
C42—Fe2—C31—C32	76.3 (3)	C31—Fe2—C44—C45	−46.8 (5)
C35—Fe2—C31—C32	−117.0 (2)	C34—Fe2—C44—C45	−123.3 (2)
C45—Fe2—C31—C32	162.2 (2)	C41—Fe2—C44—C43	−82.4 (3)
C43—Fe2—C31—C32	41.7 (6)	C42—Fe2—C44—C43	−37.7 (3)
C44—Fe2—C31—C32	−164.5 (4)	C35—Fe2—C44—C43	157.4 (3)
C33—Fe2—C31—C32	−36.82 (16)	C45—Fe2—C44—C43	−121.0 (4)
C34—Fe2—C31—C32	−80.19 (18)	C32—Fe2—C44—C43	43.2 (6)
C41—Fe2—C31—C35	−123.9 (2)	C33—Fe2—C44—C43	74.6 (3)
C42—Fe2—C31—C35	−166.7 (2)	C31—Fe2—C44—C43	−167.8 (3)
C45—Fe2—C31—C35	−80.7 (2)	C34—Fe2—C44—C43	115.7 (3)
C32—Fe2—C31—C35	117.0 (2)	C43—C44—C45—C41	−0.6 (4)
C43—Fe2—C31—C35	158.7 (5)	Fe2—C44—C45—C41	−59.6 (2)
C44—Fe2—C31—C35	−47.4 (4)	C43—C44—C45—Fe2	59.0 (2)
C33—Fe2—C31—C35	80.22 (18)	C42—C41—C45—C44	0.4 (4)
C34—Fe2—C31—C35	36.85 (16)	Fe2—C41—C45—C44	60.8 (2)
C41—Fe2—C31—B2	−3.8 (3)	C42—C41—C45—Fe2	−60.4 (3)
C42—Fe2—C31—B2	−46.6 (3)	C41—Fe2—C45—C44	−118.5 (4)
C35—Fe2—C31—B2	120.1 (3)	C42—Fe2—C45—C44	−79.7 (3)
C45—Fe2—C31—B2	39.4 (3)	C35—Fe2—C45—C44	116.7 (2)
C32—Fe2—C31—B2	−122.9 (3)	C32—Fe2—C45—C44	−164.6 (3)
C43—Fe2—C31—B2	−81.2 (6)	C43—Fe2—C45—C44	−36.3 (2)
C44—Fe2—C31—B2	72.7 (4)	C33—Fe2—C45—C44	39.0 (5)
C33—Fe2—C31—B2	−159.7 (2)	C31—Fe2—C45—C44	160.3 (2)
C34—Fe2—C31—B2	157.0 (2)	C34—Fe2—C45—C44	74.3 (3)
C35—C31—C32—C33	0.1 (3)	C42—Fe2—C45—C41	38.7 (3)
B2—C31—C32—C33	170.1 (2)	C35—Fe2—C45—C41	−124.9 (3)
Fe2—C31—C32—C33	59.43 (18)	C32—Fe2—C45—C41	−46.2 (5)
C35—C31—C32—Fe2	−59.29 (17)	C43—Fe2—C45—C41	82.2 (3)
B2—C31—C32—Fe2	110.7 (2)	C44—Fe2—C45—C41	118.5 (4)
C41—Fe2—C32—C33	158.4 (3)	C33—Fe2—C45—C41	157.5 (4)
C42—Fe2—C32—C33	115.4 (2)	C31—Fe2—C45—C41	−81.3 (3)
C35—Fe2—C32—C33	−80.96 (17)	C34—Fe2—C45—C41	−167.2 (3)
C45—Fe2—C32—C33	−167.2 (4)	B2—O1—B1—O1^i	7.6 (4)
C43—Fe2—C32—C33	73.9 (2)	B2—O1—B1—C11	−172.4 (3)
C44—Fe2—C32—C33	42.0 (5)	C12—C11—B1—O1^i	174.2 (3)
C31—Fe2—C32—C33	−120.3 (2)	C12^i—C11—B1—O1^i	5.8 (5)
C34—Fe2—C32—C33	−37.29 (17)	Fe1—C11—B1—O1^i	90.0 (3)
C41—Fe2—C32—C31	−81.4 (2)	C12—C11—B1—O1	−5.8 (5)
C42—Fe2—C32—C31	−124.3 (2)	C12^i—C11—B1—O1	−174.2 (3)
C35—Fe2—C32—C31	39.30 (15)	Fe1—C11—B1—O1	−90.0 (3)
C45—Fe2—C32—C31	−47.0 (4)	B2^i—O2—B2—O1	−5.9 (5)
C43—Fe2—C32—C31	−165.8 (2)	B2^i—O2—B2—C31	175.50 (17)
C44—Fe2—C32—C31	162.3 (4)	B1—O1—B2—O2	−0.9 (3)
C33—Fe2—C32—C31	120.3 (2)	B1—O1—B2—C31	177.6 (2)
C34—Fe2—C32—C31	82.97 (17)	C32—C31—B2—O2	−171.7 (2)
C31—C32—C33—C34	0.1 (3)	C35—C31—B2—O2	−3.7 (4)
Fe2—C32—C33—C34	59.43 (19)	Fe2—C31—B2—O2	−86.9 (3)
C31—C32—C33—Fe2	−59.29 (17)	C32—C31—B2—O1	9.7 (4)
C41—Fe2—C33—C32	−52.9 (5)	C35—C31—B2—O1	177.8 (2)
C42—Fe2—C33—C32	−83.2 (2)	Fe2—C31—B2—O1	94.6 (2)

Symmetry code: (i) −x+1, y, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C32—H32···C43^ii	0.93	2.70	3.609 (5)	166
C34—H34···C32^iii	0.93	2.88	3.653 (5)	142
C35—H35···O1^iii	0.93	2.70	3.517 (4)	147
C44—H44···C35^iii	0.93	2.90	3.676 (6)	142

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

(IIRT) triferrocenylborazine

Crystal data

C30H30B3Fe3N3	Dx = 1.514 Mg m^−3
Mr = 632.55	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Cmc21	Cell parameters from 99 reflections
a = 17.895 (3) Å	θ = 3–23°
b = 14.792 (3) Å	µ = 1.57 mm^−1
c = 10.4806 (18) Å	T = 294 K
V = 2774.3 (9) Å^3	Plate, orange
Z = 4	0.55 × 0.33 × 0.08 mm
F(000) = 1296

Data collection

SIEMENS SMART CCD diffractometer	3164 independent reflections
Radiation source: normal-focus sealed tube	1953 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.095
ω scans	θmax = 28.0°, θmin = 1.8°
Absorption correction: numerical (SHELXTL, Sheldrick, 1996)	h = −22→22
Tmin = 0.389, Tmax = 0.885	k = −19→19
15621 measured reflections	l = −12→13

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.052	H atom parameters constrained
wR(F^2) = 0.111	w = 1/[σ^2(Fo^2) + (0.03P)^2 + 3.P] where P = (Fo^2 + 2Fc^2)/3
S = 1.11	(Δ/σ)max < 0.001
3164 reflections	Δρmax = 0.40 e Å^−3
184 parameters	Δρmin = −0.44 e Å^−3
1 restraint	Absolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.01 (4)

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	0.37819 (6)	0.78174 (8)	0.0575 (3)
Fe2	0.69025 (4)	0.12322 (4)	0.29459 (6)	0.0618 (2)
N1	0.5678 (3)	0.1503 (3)	0.6181 (3)	0.0586 (12)
H1	0.6093	0.1694	0.6496	0.070*
N2	0.5000	0.0612 (4)	0.4627 (5)	0.0649 (18)
H2	0.5000	0.0229	0.4009	0.078*
C11	0.5000	0.2408 (4)	0.7979 (8)	0.0577 (18)
C12	0.5640 (4)	0.2785 (3)	0.8615 (5)	0.0615 (16)
H12	0.6137	0.2662	0.8421	0.074*
C13	0.5387 (3)	0.3375 (4)	0.9584 (5)	0.0670 (18)
H13	0.5690	0.3708	1.0131	0.080*
C21	0.5000	0.4090 (7)	0.5936 (9)	0.095 (4)
H21	0.5000	0.3674	0.5270	0.114*
C22	0.5639 (5)	0.4451 (5)	0.6515 (7)	0.090 (2)
H22	0.6133	0.4316	0.6315	0.108*
C23	0.5389 (4)	0.5059 (5)	0.7460 (7)	0.092 (3)
H23	0.5692	0.5402	0.7994	0.110*
C31	0.6454 (3)	0.0586 (3)	0.4502 (5)	0.0556 (14)
C32	0.7192 (4)	0.0905 (4)	0.4776 (5)	0.0635 (16)
H32	0.7316	0.1307	0.5425	0.076*
C33	0.7706 (4)	0.0509 (4)	0.3896 (5)	0.0692 (16)
H33	0.8219	0.0612	0.3867	0.083*
C34	0.7302 (3)	−0.0060 (3)	0.3088 (7)	0.0644 (14)
H34	0.7500	−0.0410	0.2432	0.077*
C35	0.6536 (3)	−0.0014 (3)	0.3442 (5)	0.0617 (16)
H35	0.6149	−0.0326	0.3046	0.074*
C41	0.6266 (8)	0.2336 (7)	0.2545 (11)	0.142 (5)
H41	0.5867	0.2554	0.3024	0.171*
C42	0.7035 (8)	0.2571 (5)	0.2690 (9)	0.131 (4)
H42	0.7236	0.2964	0.3293	0.157*
C43	0.7425 (5)	0.2101 (6)	0.1763 (8)	0.101 (3)
H43	0.7938	0.2126	0.1624	0.121*
C44	0.6925 (7)	0.1592 (6)	0.1083 (7)	0.100 (3)
H44	0.7044	0.1216	0.0403	0.120*
C45	0.6227 (6)	0.1723 (7)	0.1557 (11)	0.118 (3)
H45	0.5794	0.1445	0.1263	0.141*
B1	0.5000	0.1796 (5)	0.6759 (7)	0.053 (2)
B2	0.5708 (4)	0.0903 (4)	0.5098 (5)	0.0587 (17)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0924 (8)	0.0447 (5)	0.0355 (5)	0.000	0.000	0.0051 (5)
Fe2	0.0989 (6)	0.0442 (3)	0.0421 (3)	−0.0014 (3)	−0.0003 (6)	0.0043 (4)
N1	0.082 (4)	0.050 (2)	0.045 (2)	−0.003 (2)	−0.006 (2)	−0.0080 (18)
N2	0.092 (6)	0.060 (4)	0.042 (3)	0.000	0.000	−0.011 (3)
C11	0.096 (6)	0.042 (3)	0.035 (4)	0.000	0.000	0.005 (4)
C12	0.093 (5)	0.048 (3)	0.044 (3)	0.012 (3)	−0.001 (3)	0.001 (2)
C13	0.104 (5)	0.058 (3)	0.039 (3)	−0.003 (3)	−0.012 (3)	−0.004 (3)
C21	0.172 (13)	0.074 (6)	0.039 (5)	0.000	0.000	0.018 (5)
C22	0.108 (7)	0.086 (5)	0.077 (4)	0.000 (4)	0.021 (4)	0.042 (4)
C23	0.135 (7)	0.057 (4)	0.083 (5)	−0.016 (3)	−0.002 (3)	0.017 (4)
C31	0.085 (4)	0.043 (3)	0.040 (3)	0.000 (3)	−0.006 (3)	0.003 (2)
C32	0.095 (5)	0.052 (3)	0.044 (3)	−0.004 (3)	−0.003 (3)	0.000 (3)
C33	0.080 (5)	0.068 (4)	0.059 (3)	−0.002 (3)	0.000 (3)	0.001 (3)
C34	0.086 (4)	0.055 (3)	0.053 (3)	0.002 (3)	0.009 (4)	−0.005 (3)
C35	0.093 (5)	0.041 (3)	0.052 (3)	−0.010 (3)	−0.011 (3)	−0.006 (2)
C41	0.235 (13)	0.093 (7)	0.098 (8)	0.088 (8)	0.035 (8)	0.042 (6)
C42	0.272 (13)	0.042 (4)	0.079 (7)	−0.024 (6)	−0.010 (9)	0.006 (4)
C43	0.144 (8)	0.084 (5)	0.075 (5)	−0.022 (5)	0.004 (5)	0.036 (4)
C44	0.169 (10)	0.082 (5)	0.048 (4)	−0.022 (6)	−0.018 (5)	0.019 (4)
C45	0.123 (9)	0.124 (8)	0.106 (7)	0.018 (7)	−0.028 (6)	0.062 (7)
B1	0.085 (7)	0.040 (4)	0.035 (4)	0.000	0.000	0.003 (3)
B2	0.087 (5)	0.047 (3)	0.042 (3)	−0.007 (4)	−0.006 (3)	0.006 (3)

Geometric parameters (Å, º)

Fe1—C21	2.024 (9)	C13—C13^i	1.385 (12)
Fe1—C22^i	2.038 (6)	C13—H13	0.9300
Fe1—C22	2.038 (6)	C21—C22^i	1.401 (9)
Fe1—C11	2.039 (6)	C21—C22	1.401 (9)
Fe1—C12	2.046 (5)	C21—H21	0.9300
Fe1—C12^i	2.046 (5)	C22—C23	1.412 (10)
Fe1—C23^i	2.048 (7)	C22—H22	0.9300
Fe1—C23	2.048 (7)	C23—C23^i	1.392 (14)
Fe1—C13	2.067 (5)	C23—H23	0.9300
Fe1—C13^i	2.067 (5)	C31—C35	1.429 (7)
Fe2—C42	2.012 (7)	C31—C32	1.431 (8)
Fe2—C43	2.016 (7)	C31—B2	1.547 (9)
Fe2—C35	2.025 (5)	C32—C33	1.429 (8)
Fe2—C44	2.024 (7)	C32—H32	0.9300
Fe2—C45	2.027 (8)	C33—C34	1.396 (8)
Fe2—C41	2.035 (8)	C33—H33	0.9300
Fe2—C32	2.045 (5)	C34—C35	1.423 (7)
Fe2—C34	2.047 (5)	C34—H34	0.9300
Fe2—C33	2.051 (6)	C35—H35	0.9300
Fe2—C31	2.053 (5)	C41—C45	1.377 (13)
N1—B1	1.423 (6)	C41—C42	1.429 (13)
N1—B2	1.442 (7)	C41—H41	0.9300
N1—H1	0.8600	C42—C43	1.384 (11)
N2—B2	1.427 (7)	C42—H42	0.9300
N2—B2^i	1.427 (7)	C43—C44	1.370 (11)
N2—H2	0.8600	C43—H43	0.9300
C11—C12	1.439 (7)	C44—C45	1.358 (12)
C11—C12^i	1.439 (7)	C44—H44	0.9300
C11—B1	1.567 (11)	C45—H45	0.9300
C12—C13	1.414 (7)	B1—N1^i	1.423 (6)
C12—H12	0.9300
C21—Fe1—C22^i	40.4 (3)	C12—C11—Fe1	69.6 (3)
C21—Fe1—C22	40.4 (3)	C12^i—C11—Fe1	69.6 (3)
C22^i—Fe1—C22	68.3 (5)	B1—C11—Fe1	120.5 (5)
C21—Fe1—C11	107.8 (4)	C13—C12—C11	108.5 (6)
C22^i—Fe1—C11	122.7 (3)	C13—C12—Fe1	70.7 (3)
C22—Fe1—C11	122.7 (3)	C11—C12—Fe1	69.1 (3)
C21—Fe1—C12	124.1 (3)	C13—C12—H12	125.8
C22^i—Fe1—C12	159.8 (3)	C11—C12—H12	125.8
C22—Fe1—C12	108.0 (3)	Fe1—C12—H12	126.0
C11—Fe1—C12	41.24 (19)	C13^i—C13—C12	108.7 (4)
C21—Fe1—C12^i	124.1 (3)	C13^i—C13—Fe1	70.43 (17)
C22^i—Fe1—C12^i	108.0 (3)	C12—C13—Fe1	69.1 (3)
C22—Fe1—C12^i	159.8 (3)	C13^i—C13—H13	125.6
C11—Fe1—C12^i	41.24 (19)	C12—C13—H13	125.6
C12—Fe1—C12^i	68.1 (3)	Fe1—C13—H13	126.4
C21—Fe1—C23^i	67.3 (4)	C22^i—C21—C22	109.5 (12)
C22^i—Fe1—C23^i	40.4 (3)	C22^i—C21—Fe1	70.3 (5)
C22—Fe1—C23^i	67.7 (3)	C22—C21—Fe1	70.3 (5)
C11—Fe1—C23^i	159.2 (2)	C22^i—C21—H21	125.2
C12—Fe1—C23^i	158.4 (3)	C22—C21—H21	125.2
C12^i—Fe1—C23^i	123.3 (3)	Fe1—C21—H21	125.7
C21—Fe1—C23	67.3 (4)	C21—C22—C23	106.7 (8)
C22^i—Fe1—C23	67.7 (3)	C21—C22—Fe1	69.3 (5)
C22—Fe1—C23	40.4 (3)	C23—C22—Fe1	70.2 (4)
C11—Fe1—C23	159.2 (2)	C21—C22—H22	126.6
C12—Fe1—C23	123.3 (3)	C23—C22—H22	126.6
C12^i—Fe1—C23	158.4 (3)	Fe1—C22—H22	125.5
C23^i—Fe1—C23	39.7 (4)	C23^i—C23—C22	108.5 (5)
C21—Fe1—C13	159.82 (19)	C23^i—C23—Fe1	70.14 (19)
C22^i—Fe1—C13	158.4 (3)	C22—C23—Fe1	69.4 (4)
C22—Fe1—C13	123.6 (3)	C23^i—C23—H23	125.7
C11—Fe1—C13	68.6 (3)	C22—C23—H23	125.7
C12—Fe1—C13	40.2 (2)	Fe1—C23—H23	126.3
C12^i—Fe1—C13	67.2 (2)	C35—C31—C32	105.5 (5)
C23^i—Fe1—C13	123.1 (3)	C35—C31—B2	126.2 (5)
C23—Fe1—C13	108.6 (3)	C32—C31—B2	127.9 (5)
C21—Fe1—C13^i	159.82 (19)	C35—C31—Fe2	68.4 (3)
C22^i—Fe1—C13^i	123.6 (3)	C32—C31—Fe2	69.2 (3)
C22—Fe1—C13^i	158.4 (3)	B2—C31—Fe2	121.1 (4)
C11—Fe1—C13^i	68.6 (3)	C33—C32—C31	109.2 (5)
C12—Fe1—C13^i	67.2 (2)	C33—C32—Fe2	69.8 (3)
C12^i—Fe1—C13^i	40.2 (2)	C31—C32—Fe2	69.9 (3)
C23^i—Fe1—C13^i	108.6 (3)	C33—C32—H32	125.4
C23—Fe1—C13^i	123.1 (3)	C31—C32—H32	125.4
C13—Fe1—C13^i	39.2 (3)	Fe2—C32—H32	126.5
C42—Fe2—C43	40.2 (3)	C34—C33—C32	107.8 (6)
C42—Fe2—C35	165.6 (4)	C34—C33—Fe2	69.9 (3)
C43—Fe2—C35	152.7 (3)	C32—C33—Fe2	69.4 (3)
C42—Fe2—C44	67.1 (4)	C34—C33—H33	126.1
C43—Fe2—C44	39.6 (3)	C32—C33—H33	126.1
C35—Fe2—C44	119.6 (3)	Fe2—C33—H33	126.2
C42—Fe2—C45	67.8 (4)	C33—C34—C35	108.2 (5)
C43—Fe2—C45	66.9 (4)	C33—C34—Fe2	70.2 (3)
C35—Fe2—C45	108.5 (3)	C35—C34—Fe2	68.7 (3)
C44—Fe2—C45	39.2 (4)	C33—C34—H34	125.9
C42—Fe2—C41	41.3 (4)	C35—C34—H34	125.9
C43—Fe2—C41	67.8 (4)	Fe2—C34—H34	126.7
C35—Fe2—C41	127.0 (5)	C34—C35—C31	109.3 (5)
C44—Fe2—C41	66.5 (4)	C34—C35—Fe2	70.4 (3)
C45—Fe2—C41	39.6 (4)	C31—C35—Fe2	70.6 (3)
C42—Fe2—C32	109.1 (3)	C34—C35—H35	125.3
C43—Fe2—C32	127.6 (3)	C31—C35—H35	125.3
C35—Fe2—C32	68.0 (2)	Fe2—C35—H35	125.3
C44—Fe2—C32	164.2 (4)	C45—C41—C42	106.8 (10)
C45—Fe2—C32	155.4 (4)	C45—C41—Fe2	69.9 (5)
C41—Fe2—C32	121.7 (4)	C42—C41—Fe2	68.5 (5)
C42—Fe2—C34	152.6 (4)	C45—C41—H41	126.6
C43—Fe2—C34	118.5 (3)	C42—C41—H41	126.6
C35—Fe2—C34	40.9 (2)	Fe2—C41—H41	126.6
C44—Fe2—C34	108.0 (3)	C43—C42—C41	106.8 (9)
C45—Fe2—C34	126.6 (4)	C43—C42—Fe2	70.1 (4)
C41—Fe2—C34	163.8 (5)	C41—C42—Fe2	70.2 (4)
C32—Fe2—C34	67.8 (3)	C43—C42—H42	126.6
C42—Fe2—C33	119.7 (4)	C41—C42—H42	126.6
C43—Fe2—C33	107.8 (3)	Fe2—C42—H42	124.8
C35—Fe2—C33	68.1 (2)	C44—C43—C42	108.1 (9)
C44—Fe2—C33	126.3 (4)	C44—C43—Fe2	70.5 (4)
C45—Fe2—C33	162.6 (4)	C42—C43—Fe2	69.7 (4)
C41—Fe2—C33	155.7 (5)	C44—C43—H43	125.9
C32—Fe2—C33	40.8 (2)	C42—C43—H43	125.9
C34—Fe2—C33	39.8 (2)	Fe2—C43—H43	125.4
C42—Fe2—C31	127.6 (4)	C45—C44—C43	109.5 (9)
C43—Fe2—C31	165.1 (3)	C45—C44—Fe2	70.5 (4)
C35—Fe2—C31	41.03 (19)	C43—C44—Fe2	69.9 (4)
C44—Fe2—C31	153.7 (3)	C45—C44—H44	125.3
C45—Fe2—C31	120.3 (4)	C43—C44—H44	125.3
C41—Fe2—C31	108.6 (3)	Fe2—C44—H44	125.9
C32—Fe2—C31	40.9 (2)	C44—C45—C41	108.8 (11)
C34—Fe2—C31	69.1 (2)	C44—C45—Fe2	70.3 (5)
C33—Fe2—C31	69.3 (2)	C41—C45—Fe2	70.5 (5)
B1—N1—B2	123.7 (5)	C44—C45—H45	125.6
B1—N1—H1	118.2	C41—C45—H45	125.6
B2—N1—H1	118.2	Fe2—C45—H45	125.2
B2—N2—B2^i	125.3 (7)	N1^i—B1—N1	116.9 (6)
B2—N2—H2	117.4	N1^i—B1—C11	121.5 (3)
B2^i—N2—H2	117.4	N1—B1—C11	121.5 (3)
C12—C11—C12^i	105.6 (7)	N2—B2—N1	115.2 (6)
C12—C11—B1	127.0 (4)	N2—B2—C31	122.3 (5)
C12^i—C11—B1	127.0 (4)	N1—B2—C31	122.5 (6)
C21—Fe1—C11—C12	121.8 (4)	C35—Fe2—C33—C34	37.8 (3)
C22^i—Fe1—C11—C12	163.6 (4)	C44—Fe2—C33—C34	−73.7 (5)
C22—Fe1—C11—C12	80.0 (5)	C45—Fe2—C33—C34	−44.4 (12)
C12^i—Fe1—C11—C12	−116.4 (7)	C41—Fe2—C33—C34	171.3 (8)
C23^i—Fe1—C11—C12	−165.4 (9)	C32—Fe2—C33—C34	119.0 (5)
C23—Fe1—C11—C12	49.0 (12)	C31—Fe2—C33—C34	81.9 (4)
C13—Fe1—C11—C12	−37.1 (4)	C42—Fe2—C33—C32	85.3 (5)
C13^i—Fe1—C11—C12	−79.3 (4)	C43—Fe2—C33—C32	127.5 (4)
C21—Fe1—C11—C12^i	−121.8 (4)	C35—Fe2—C33—C32	−81.2 (4)
C22^i—Fe1—C11—C12^i	−80.0 (5)	C44—Fe2—C33—C32	167.3 (4)
C22—Fe1—C11—C12^i	−163.6 (4)	C45—Fe2—C33—C32	−163.4 (11)
C12—Fe1—C11—C12^i	116.4 (7)	C41—Fe2—C33—C32	52.3 (10)
C23^i—Fe1—C11—C12^i	−49.0 (12)	C34—Fe2—C33—C32	−119.0 (5)
C23—Fe1—C11—C12^i	165.4 (9)	C31—Fe2—C33—C32	−37.1 (3)
C13—Fe1—C11—C12^i	79.3 (4)	C32—C33—C34—C35	0.9 (6)
C13^i—Fe1—C11—C12^i	37.1 (4)	Fe2—C33—C34—C35	−58.4 (4)
C21—Fe1—C11—B1	0.000 (2)	C32—C33—C34—Fe2	59.3 (4)
C22^i—Fe1—C11—B1	41.8 (3)	C42—Fe2—C34—C33	50.8 (10)
C22—Fe1—C11—B1	−41.8 (3)	C43—Fe2—C34—C33	83.7 (5)
C12—Fe1—C11—B1	−121.8 (4)	C35—Fe2—C34—C33	−119.7 (5)
C12^i—Fe1—C11—B1	121.8 (4)	C44—Fe2—C34—C33	125.6 (5)
C23^i—Fe1—C11—B1	72.8 (10)	C45—Fe2—C34—C33	164.9 (5)
C23—Fe1—C11—B1	−72.8 (10)	C41—Fe2—C34—C33	−167.1 (11)
C13—Fe1—C11—B1	−158.91 (18)	C32—Fe2—C34—C33	−38.2 (4)
C13^i—Fe1—C11—B1	158.91 (18)	C31—Fe2—C34—C33	−82.2 (4)
C12^i—C11—C12—C13	−0.7 (7)	C42—Fe2—C34—C35	170.6 (7)
B1—C11—C12—C13	173.4 (6)	C43—Fe2—C34—C35	−156.5 (4)
Fe1—C11—C12—C13	60.0 (4)	C44—Fe2—C34—C35	−114.7 (4)
C12^i—C11—C12—Fe1	−60.7 (4)	C45—Fe2—C34—C35	−75.4 (5)
B1—C11—C12—Fe1	113.5 (7)	C41—Fe2—C34—C35	−47.4 (13)
C21—Fe1—C12—C13	162.8 (4)	C32—Fe2—C34—C35	81.6 (4)
C22^i—Fe1—C12—C13	−162.8 (7)	C33—Fe2—C34—C35	119.7 (5)
C22—Fe1—C12—C13	121.1 (4)	C31—Fe2—C34—C35	37.5 (3)
C11—Fe1—C12—C13	−119.5 (6)	C33—C34—C35—C31	−0.7 (6)
C12^i—Fe1—C12—C13	−80.0 (3)	Fe2—C34—C35—C31	−60.0 (4)
C23^i—Fe1—C12—C13	46.4 (9)	C33—C34—C35—Fe2	59.3 (4)
C23—Fe1—C12—C13	79.2 (5)	C32—C31—C35—C34	0.3 (6)
C13^i—Fe1—C12—C13	−36.4 (4)	B2—C31—C35—C34	173.4 (5)
C21—Fe1—C12—C11	−77.7 (5)	Fe2—C31—C35—C34	59.9 (4)
C22^i—Fe1—C12—C11	−43.3 (10)	C32—C31—C35—Fe2	−59.7 (3)
C22—Fe1—C12—C11	−119.4 (5)	B2—C31—C35—Fe2	113.5 (5)
C12^i—Fe1—C12—C11	39.5 (4)	C42—Fe2—C35—C34	−162.3 (14)
C23^i—Fe1—C12—C11	165.9 (7)	C43—Fe2—C35—C34	49.7 (8)
C23—Fe1—C12—C11	−161.3 (5)	C44—Fe2—C35—C34	83.5 (5)
C13—Fe1—C12—C11	119.5 (6)	C45—Fe2—C35—C34	125.0 (5)
C13^i—Fe1—C12—C11	83.1 (4)	C41—Fe2—C35—C34	165.1 (5)
C11—C12—C13—C13^i	0.4 (5)	C32—Fe2—C35—C34	−81.0 (4)
Fe1—C12—C13—C13^i	59.5 (4)	C33—Fe2—C35—C34	−36.8 (3)
C11—C12—C13—Fe1	−59.0 (4)	C31—Fe2—C35—C34	−119.9 (5)
C21—Fe1—C13—C13^i	−165.4 (11)	C42—Fe2—C35—C31	−42.4 (15)
C22^i—Fe1—C13—C13^i	43.9 (7)	C43—Fe2—C35—C31	169.7 (7)
C22—Fe1—C13—C13^i	162.2 (3)	C44—Fe2—C35—C31	−156.5 (5)
C11—Fe1—C13—C13^i	−82.0 (3)	C45—Fe2—C35—C31	−115.1 (5)
C12—Fe1—C13—C13^i	−120.0 (3)	C41—Fe2—C35—C31	−75.0 (6)
C12^i—Fe1—C13—C13^i	−37.4 (2)	C32—Fe2—C35—C31	38.9 (3)
C23^i—Fe1—C13—C13^i	78.5 (3)	C34—Fe2—C35—C31	119.9 (5)
C23—Fe1—C13—C13^i	120.0 (2)	C33—Fe2—C35—C31	83.1 (3)
C21—Fe1—C13—C12	−45.4 (12)	C42—Fe2—C41—C45	118.4 (10)
C22^i—Fe1—C13—C12	163.9 (7)	C43—Fe2—C41—C45	80.1 (7)
C22—Fe1—C13—C12	−77.8 (4)	C35—Fe2—C41—C45	−73.3 (8)
C11—Fe1—C13—C12	38.0 (3)	C44—Fe2—C41—C45	36.9 (6)
C12^i—Fe1—C13—C12	82.7 (5)	C32—Fe2—C41—C45	−158.4 (6)
C23^i—Fe1—C13—C12	−161.4 (4)	C34—Fe2—C41—C45	−36.2 (16)
C23—Fe1—C13—C12	−120.0 (4)	C33—Fe2—C41—C45	164.1 (7)
C13^i—Fe1—C13—C12	120.0 (3)	C31—Fe2—C41—C45	−115.3 (7)
C22—Fe1—C21—C22^i	−120.3 (11)	C43—Fe2—C41—C42	−38.3 (6)
C11—Fe1—C21—C22^i	119.9 (5)	C35—Fe2—C41—C42	168.3 (5)
C12—Fe1—C21—C22^i	162.4 (5)	C44—Fe2—C41—C42	−81.5 (6)
C12^i—Fe1—C21—C22^i	77.3 (7)	C45—Fe2—C41—C42	−118.4 (10)
C23^i—Fe1—C21—C22^i	−38.5 (5)	C32—Fe2—C41—C42	83.2 (7)
C23—Fe1—C21—C22^i	−81.7 (6)	C34—Fe2—C41—C42	−154.6 (11)
C13—Fe1—C21—C22^i	−163.9 (7)	C33—Fe2—C41—C42	45.7 (12)
C13^i—Fe1—C21—C22^i	43.6 (15)	C31—Fe2—C41—C42	126.3 (6)
C22^i—Fe1—C21—C22	120.3 (11)	C45—C41—C42—C43	1.2 (9)
C11—Fe1—C21—C22	−119.9 (5)	Fe2—C41—C42—C43	60.8 (5)
C12—Fe1—C21—C22	−77.3 (7)	C45—C41—C42—Fe2	−59.6 (6)
C12^i—Fe1—C21—C22	−162.4 (5)	C35—Fe2—C42—C43	−157.8 (11)
C23^i—Fe1—C21—C22	81.7 (6)	C44—Fe2—C42—C43	−37.3 (6)
C23—Fe1—C21—C22	38.5 (5)	C45—Fe2—C42—C43	−79.9 (6)
C13—Fe1—C21—C22	−43.6 (15)	C41—Fe2—C42—C43	−117.2 (9)
C13^i—Fe1—C21—C22	163.9 (7)	C32—Fe2—C42—C43	126.2 (6)
C22^i—C21—C22—C23	−0.9 (10)	C34—Fe2—C42—C43	47.7 (11)
Fe1—C21—C22—C23	−60.5 (5)	C33—Fe2—C42—C43	82.6 (6)
C22^i—C21—C22—Fe1	59.6 (6)	C31—Fe2—C42—C43	168.2 (5)
C22^i—Fe1—C22—C21	−37.0 (7)	C43—Fe2—C42—C41	117.2 (9)
C11—Fe1—C22—C21	78.8 (7)	C35—Fe2—C42—C41	−40.6 (16)
C12—Fe1—C22—C21	121.8 (6)	C44—Fe2—C42—C41	79.9 (6)
C12^i—Fe1—C22—C21	46.3 (11)	C45—Fe2—C42—C41	37.3 (6)
C23^i—Fe1—C22—C21	−80.8 (6)	C32—Fe2—C42—C41	−116.6 (6)
C23—Fe1—C22—C21	−117.6 (8)	C34—Fe2—C42—C41	164.9 (7)
C13—Fe1—C22—C21	163.4 (6)	C33—Fe2—C42—C41	−160.2 (6)
C13^i—Fe1—C22—C21	−164.9 (6)	C31—Fe2—C42—C41	−74.6 (7)
C21—Fe1—C22—C23	117.6 (8)	C41—C42—C43—C44	−0.6 (9)
C22^i—Fe1—C22—C23	80.6 (5)	Fe2—C42—C43—C44	60.3 (5)
C11—Fe1—C22—C23	−163.6 (4)	C41—C42—C43—Fe2	−60.9 (5)
C12—Fe1—C22—C23	−120.6 (4)	C42—Fe2—C43—C44	−118.9 (9)
C12^i—Fe1—C22—C23	163.9 (7)	C35—Fe2—C43—C44	49.3 (10)
C23^i—Fe1—C22—C23	36.8 (4)	C45—Fe2—C43—C44	−36.3 (6)
C13—Fe1—C22—C23	−79.0 (5)	C41—Fe2—C43—C44	−79.5 (7)
C13^i—Fe1—C22—C23	−47.3 (10)	C32—Fe2—C43—C44	166.9 (6)
C21—C22—C23—C23^i	0.5 (6)	C34—Fe2—C43—C44	84.0 (7)
Fe1—C22—C23—C23^i	−59.4 (5)	C33—Fe2—C43—C44	126.0 (6)
C21—C22—C23—Fe1	60.0 (5)	C31—Fe2—C43—C44	−158.0 (10)
C21—Fe1—C23—C23^i	81.3 (4)	C35—Fe2—C43—C42	168.2 (7)
C22^i—Fe1—C23—C23^i	37.5 (3)	C44—Fe2—C43—C42	118.9 (9)
C22—Fe1—C23—C23^i	119.8 (4)	C45—Fe2—C43—C42	82.5 (6)
C11—Fe1—C23—C23^i	161.7 (10)	C41—Fe2—C43—C42	39.4 (6)
C12—Fe1—C23—C23^i	−161.8 (3)	C32—Fe2—C43—C42	−74.3 (7)
C12^i—Fe1—C23—C23^i	−45.1 (7)	C34—Fe2—C43—C42	−157.2 (6)
C13—Fe1—C23—C23^i	−119.8 (2)	C33—Fe2—C43—C42	−115.2 (6)
C13^i—Fe1—C23—C23^i	−79.1 (5)	C31—Fe2—C43—C42	−39.2 (15)
C21—Fe1—C23—C22	−38.5 (5)	C42—C43—C44—C45	−0.2 (9)
C22^i—Fe1—C23—C22	−82.3 (6)	Fe2—C43—C44—C45	59.6 (5)
C11—Fe1—C23—C22	41.9 (12)	C42—C43—C44—Fe2	−59.8 (5)
C12—Fe1—C23—C22	78.4 (6)	C42—Fe2—C44—C45	−82.5 (7)
C12^i—Fe1—C23—C22	−164.9 (7)	C43—Fe2—C44—C45	−120.4 (9)
C23^i—Fe1—C23—C22	−119.8 (4)	C35—Fe2—C44—C45	83.2 (6)
C13—Fe1—C23—C22	120.4 (5)	C41—Fe2—C44—C45	−37.4 (7)
C13^i—Fe1—C23—C22	161.2 (4)	C32—Fe2—C44—C45	−161.7 (11)
C42—Fe2—C31—C35	167.8 (5)	C34—Fe2—C44—C45	126.3 (6)
C43—Fe2—C31—C35	−161.3 (12)	C33—Fe2—C44—C45	166.6 (6)
C44—Fe2—C31—C35	51.3 (8)	C31—Fe2—C44—C45	47.1 (10)
C45—Fe2—C31—C35	83.7 (5)	C42—Fe2—C44—C43	37.9 (6)
C41—Fe2—C31—C35	125.5 (6)	C35—Fe2—C44—C43	−156.4 (5)
C32—Fe2—C31—C35	−117.2 (5)	C45—Fe2—C44—C43	120.4 (9)
C34—Fe2—C31—C35	−37.4 (3)	C41—Fe2—C44—C43	83.1 (7)
C33—Fe2—C31—C35	−80.1 (3)	C32—Fe2—C44—C43	−41.3 (16)
C42—Fe2—C31—C32	−75.1 (6)	C34—Fe2—C44—C43	−113.3 (6)
C43—Fe2—C31—C32	−44.1 (13)	C33—Fe2—C44—C43	−73.0 (7)
C35—Fe2—C31—C32	117.2 (5)	C31—Fe2—C44—C43	167.5 (6)
C44—Fe2—C31—C32	168.4 (8)	C43—C44—C45—C41	1.0 (9)
C45—Fe2—C31—C32	−159.2 (5)	Fe2—C44—C45—C41	60.2 (6)
C41—Fe2—C31—C32	−117.3 (6)	C43—C44—C45—Fe2	−59.2 (5)
C34—Fe2—C31—C32	79.8 (4)	C42—C41—C45—C44	−1.4 (9)
C33—Fe2—C31—C32	37.0 (3)	Fe2—C41—C45—C44	−60.1 (6)
C42—Fe2—C31—B2	47.6 (7)	C42—C41—C45—Fe2	58.7 (6)
C43—Fe2—C31—B2	78.5 (14)	C42—Fe2—C45—C44	80.4 (7)
C35—Fe2—C31—B2	−120.2 (6)	C43—Fe2—C45—C44	36.7 (5)
C44—Fe2—C31—B2	−68.9 (8)	C35—Fe2—C45—C44	−114.4 (6)
C45—Fe2—C31—B2	−36.6 (6)	C41—Fe2—C45—C44	119.3 (10)
C41—Fe2—C31—B2	5.3 (7)	C32—Fe2—C45—C44	168.1 (6)
C32—Fe2—C31—B2	122.6 (6)	C34—Fe2—C45—C44	−72.5 (7)
C34—Fe2—C31—B2	−157.6 (5)	C33—Fe2—C45—C44	−38.6 (14)
C33—Fe2—C31—B2	159.6 (5)	C31—Fe2—C45—C44	−157.9 (5)
C35—C31—C32—C33	0.3 (6)	C42—Fe2—C45—C41	−38.9 (7)
B2—C31—C32—C33	−172.7 (5)	C43—Fe2—C45—C41	−82.6 (7)
Fe2—C31—C32—C33	−58.9 (4)	C35—Fe2—C45—C41	126.2 (8)
C35—C31—C32—Fe2	59.1 (3)	C44—Fe2—C45—C41	−119.3 (10)
B2—C31—C32—Fe2	−113.9 (5)	C32—Fe2—C45—C41	48.8 (12)
C42—Fe2—C32—C33	−113.6 (5)	C34—Fe2—C45—C41	168.2 (7)
C43—Fe2—C32—C33	−72.5 (5)	C33—Fe2—C45—C41	−157.9 (10)
C35—Fe2—C32—C33	81.5 (4)	C31—Fe2—C45—C41	82.8 (8)
C44—Fe2—C32—C33	−40.4 (14)	B2—N1—B1—N1^i	−2.8 (9)
C45—Fe2—C32—C33	168.1 (8)	B2—N1—B1—C11	176.8 (5)
C41—Fe2—C32—C33	−157.5 (6)	C12—C11—B1—N1^i	−176.7 (6)
C34—Fe2—C32—C33	37.3 (3)	C12^i—C11—B1—N1^i	−3.8 (10)
C31—Fe2—C32—C33	120.6 (5)	Fe1—C11—B1—N1^i	−90.2 (5)
C42—Fe2—C32—C31	125.9 (5)	C12—C11—B1—N1	3.8 (10)
C43—Fe2—C32—C31	167.0 (4)	C12^i—C11—B1—N1	176.7 (6)
C35—Fe2—C32—C31	−39.0 (3)	Fe1—C11—B1—N1	90.2 (5)
C44—Fe2—C32—C31	−161.0 (11)	B2^i—N2—B2—N1	3.5 (10)
C45—Fe2—C32—C31	47.6 (9)	B2^i—N2—B2—C31	−177.5 (4)
C41—Fe2—C32—C31	81.9 (6)	B1—N1—B2—N2	−0.1 (7)
C34—Fe2—C32—C31	−83.3 (4)	B1—N1—B2—C31	−179.1 (5)
C33—Fe2—C32—C31	−120.6 (5)	C35—C31—B2—N2	0.2 (8)
C31—C32—C33—C34	−0.7 (6)	C32—C31—B2—N2	171.8 (5)
Fe2—C32—C33—C34	−59.6 (4)	Fe2—C31—B2—N2	85.0 (6)
C31—C32—C33—Fe2	58.9 (4)	C35—C31—B2—N1	179.1 (5)
C42—Fe2—C33—C34	−155.7 (6)	C32—C31—B2—N1	−9.2 (8)
C43—Fe2—C33—C34	−113.5 (5)	Fe2—C31—B2—N1	−96.1 (5)

Symmetry code: (i) −x+1, y, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C32—H32···C43^ii	0.93	2.78	3.674 (10)	162
C34—H34···C32^iii	0.93	2.93	3.695 (9)	140
C35—H35···N1^iii	0.93	2.75	3.581 (7)	149
C44—H44···C35^iii	0.93	2.86	3.687 (10)	148

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

(ILT) triferrocenylboroxine

Crystal data

C30H27B3Fe3O3	F(000) = 648
Mr = 635.50	Dx = 1.625 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
a = 10.896 (3) Å	Cell parameters from 51 reflections
b = 10.345 (4) Å	θ = 3–23°
c = 11.709 (5) Å	µ = 1.69 mm^−1
β = 100.213 (18)°	T = 154 K
V = 1298.9 (8) Å^3	Plate, orange
Z = 2	0.59 × 0.50 × 0.19 mm

Data collection

SIEMENS SMART CCD diffractometer	8438 independent reflections
Radiation source: normal-focus sealed tube	7048 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.114
ω scans	θmax = 32.6°, θmin = 1.8°
Absorption correction: numerical (SHELXTL, Sheldrick, 1996)	h = −15→16
Tmin = 0.327, Tmax = 0.733	k = −15→15
27634 measured reflections	l = −17→17

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.080	H atom parameters constrained
wR(F^2) = 0.210	w = 1/[σ^2(Fo^2) + (0.07P)^2 + 4.P] where P = (Fo^2 + 2Fc^2)/3
S = 1.25	(Δ/σ)max = 0.001
8438 reflections	Δρmax = 2.25 e Å^−3
353 parameters	Δρmin = −0.94 e Å^−3
1 restraint	Absolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.16 (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	0.11320 (8)	0.33710 (6)	−0.36745 (8)	0.01862 (18)
Fe2	0.20717 (8)	0.81637 (8)	0.05316 (7)	0.02093 (18)
Fe3	0.57306 (7)	0.82132 (7)	−0.32058 (7)	0.01840 (17)
O1	0.2909 (4)	0.4927 (4)	−0.0893 (4)	0.0218 (8)
O2	0.4599 (4)	0.6432 (4)	−0.0695 (4)	0.0221 (9)
O3	0.4234 (4)	0.5011 (4)	−0.2313 (4)	0.0210 (8)
C11	0.2674 (5)	0.3174 (7)	−0.2410 (5)	0.0207 (10)
C12	0.2862 (6)	0.2557 (6)	−0.3474 (5)	0.0188 (11)
H12	0.3497	0.2770	−0.3903	0.023*
C13	0.1957 (6)	0.1597 (6)	−0.3769 (6)	0.0215 (12)
H13	0.1881	0.1050	−0.4429	0.026*
C14	0.1179 (6)	0.1572 (6)	−0.2929 (6)	0.0223 (12)
H14	0.0484	0.1018	−0.2928	0.027*
C15	0.1618 (6)	0.2522 (6)	−0.2091 (6)	0.0209 (11)
H15	0.1271	0.2704	−0.1419	0.025*
C21	0.0815 (9)	0.5305 (7)	−0.3901 (8)	0.0382 (19)
H21	0.1291	0.5975	−0.3479	0.046*
C22	0.1035 (8)	0.4760 (8)	−0.4928 (8)	0.0364 (18)
H22	0.1690	0.4989	−0.5327	0.044*
C23	0.0108 (8)	0.3798 (8)	−0.5281 (7)	0.0317 (16)
H23	0.0037	0.3279	−0.5959	0.038*
C24	−0.0687 (7)	0.3747 (7)	−0.4450 (7)	0.0309 (16)
H24	−0.1382	0.3189	−0.4466	0.037*
C25	−0.0252 (8)	0.4687 (8)	−0.3585 (7)	0.0373 (18)
H25	−0.0606	0.4872	−0.2917	0.045*
C31	0.3151 (6)	0.6529 (5)	0.0765 (5)	0.0193 (11)
C32	0.1986 (6)	0.6337 (6)	0.1164 (5)	0.0211 (11)
H32	0.1375	0.5704	0.0884	0.025*
C33	0.1909 (6)	0.7257 (6)	0.2047 (6)	0.0234 (12)
H33	0.1242	0.7336	0.2466	0.028*
C34	0.3004 (6)	0.8048 (6)	0.2201 (6)	0.0248 (12)
H34	0.3184	0.8746	0.2732	0.030*
C35	0.3770 (6)	0.7609 (6)	0.1425 (6)	0.0216 (12)
H35	0.4556	0.7960	0.1347	0.026*
C41	0.1820 (10)	0.8677 (8)	−0.1185 (7)	0.043 (2)
H41	0.2192	0.8269	−0.1766	0.052*
C42	0.0674 (9)	0.8354 (10)	−0.0865 (9)	0.052 (2)
H42	0.0128	0.7689	−0.1205	0.062*
C43	0.0469 (8)	0.9173 (8)	0.0037 (9)	0.042 (2)
H43	−0.0228	0.9148	0.0422	0.050*
C44	0.1484 (8)	1.0041 (7)	0.0273 (8)	0.0364 (17)
H44	0.1584	1.0713	0.0835	0.044*
C45	0.2314 (8)	0.9732 (8)	−0.0470 (8)	0.0376 (18)
H45	0.3082	1.0157	−0.0493	0.045*
C51	0.6021 (6)	0.6633 (6)	−0.2144 (5)	0.0188 (11)
C52	0.6703 (6)	0.7740 (7)	−0.1618 (6)	0.0215 (12)
H52	0.6606	0.8124	−0.0903	0.026*
C53	0.7542 (5)	0.8162 (6)	−0.2335 (5)	0.0220 (10)
H53	0.8103	0.8869	−0.2182	0.026*
C54	0.7398 (6)	0.7344 (6)	−0.3324 (6)	0.0226 (12)
H54	0.7839	0.7409	−0.3953	0.027*
C55	0.6477 (7)	0.6415 (6)	−0.3199 (6)	0.0220 (12)
H55	0.6202	0.5745	−0.3739	0.026*
C61	0.3849 (7)	0.8491 (8)	−0.3665 (7)	0.0355 (17)
H61	0.3215	0.7939	−0.3482	0.043*
C62	0.4410 (8)	0.9547 (8)	−0.2983 (7)	0.0346 (16)
H62	0.4214	0.9820	−0.2262	0.041*
C63	0.5308 (8)	1.0116 (7)	−0.3560 (7)	0.0328 (16)
H63	0.5821	1.0837	−0.3295	0.039*
C64	0.5308 (8)	0.9416 (7)	−0.4612 (7)	0.0328 (16)
H64	0.5814	0.9586	−0.5177	0.039*
C65	0.4401 (7)	0.8414 (8)	−0.4653 (6)	0.0328 (15)
H65	0.4204	0.7794	−0.5256	0.039*
B1	0.3294 (7)	0.4411 (6)	−0.1866 (6)	0.0203 (12)
B2	0.3555 (7)	0.5948 (6)	−0.0314 (6)	0.0204 (12)
B3	0.4923 (7)	0.6002 (6)	−0.1716 (6)	0.0203 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0212 (4)	0.0105 (4)	0.0236 (4)	0.0023 (3)	0.0026 (3)	0.0019 (3)
Fe2	0.0223 (4)	0.0149 (4)	0.0238 (4)	0.0002 (4)	−0.0010 (3)	0.0019 (4)
Fe3	0.0207 (4)	0.0125 (4)	0.0206 (3)	0.0008 (4)	−0.0001 (3)	0.0008 (3)
O1	0.028 (2)	0.0163 (18)	0.020 (2)	−0.0051 (16)	0.0021 (17)	−0.0029 (15)
O2	0.025 (2)	0.0169 (18)	0.024 (2)	−0.0046 (16)	0.0025 (17)	−0.0033 (16)
O3	0.028 (2)	0.0109 (16)	0.023 (2)	−0.0023 (15)	0.0033 (17)	−0.0021 (15)
C11	0.021 (2)	0.014 (2)	0.026 (3)	−0.003 (2)	0.000 (2)	−0.003 (3)
C12	0.020 (3)	0.013 (2)	0.022 (3)	0.005 (2)	0.001 (2)	−0.003 (2)
C13	0.028 (3)	0.010 (2)	0.023 (3)	0.002 (2)	−0.004 (2)	−0.001 (2)
C14	0.026 (3)	0.010 (2)	0.028 (3)	−0.003 (2)	−0.003 (2)	0.000 (2)
C15	0.026 (3)	0.014 (2)	0.022 (3)	−0.001 (2)	0.001 (2)	0.000 (2)
C21	0.045 (5)	0.014 (3)	0.052 (5)	0.008 (3)	−0.003 (4)	0.006 (3)
C22	0.036 (4)	0.025 (3)	0.047 (5)	0.003 (3)	0.006 (3)	0.019 (3)
C23	0.036 (4)	0.028 (3)	0.027 (3)	0.008 (3)	−0.007 (3)	0.006 (3)
C24	0.027 (3)	0.027 (3)	0.037 (4)	0.004 (3)	0.001 (3)	0.009 (3)
C25	0.043 (5)	0.033 (4)	0.035 (4)	0.022 (3)	0.004 (3)	0.003 (3)
C31	0.021 (3)	0.013 (2)	0.024 (3)	0.002 (2)	0.002 (2)	−0.001 (2)
C32	0.027 (3)	0.018 (3)	0.018 (3)	−0.003 (2)	0.004 (2)	0.001 (2)
C33	0.025 (3)	0.021 (3)	0.024 (3)	0.004 (2)	0.002 (2)	0.004 (2)
C34	0.030 (3)	0.016 (2)	0.025 (3)	0.001 (2)	−0.004 (2)	−0.002 (2)
C35	0.021 (3)	0.015 (2)	0.026 (3)	−0.003 (2)	−0.004 (2)	0.002 (2)
C41	0.068 (6)	0.038 (4)	0.018 (3)	0.013 (4)	−0.007 (3)	0.013 (3)
C42	0.049 (5)	0.026 (4)	0.066 (5)	−0.008 (4)	−0.027 (4)	0.014 (5)
C43	0.029 (4)	0.033 (4)	0.061 (6)	0.006 (3)	0.003 (4)	0.023 (4)
C44	0.040 (4)	0.021 (3)	0.045 (4)	0.007 (3)	−0.001 (3)	0.010 (3)
C45	0.037 (4)	0.035 (4)	0.039 (4)	0.002 (3)	0.005 (3)	0.018 (3)
C51	0.022 (3)	0.014 (2)	0.018 (3)	0.000 (2)	−0.004 (2)	0.0035 (19)
C52	0.018 (3)	0.026 (3)	0.019 (3)	−0.001 (2)	−0.001 (2)	−0.001 (2)
C53	0.025 (3)	0.012 (2)	0.027 (3)	0.000 (2)	0.001 (2)	0.001 (2)
C54	0.024 (3)	0.021 (3)	0.024 (3)	0.001 (2)	0.006 (2)	0.004 (2)
C55	0.030 (3)	0.016 (2)	0.022 (3)	0.005 (2)	0.007 (2)	−0.001 (2)
C61	0.018 (3)	0.038 (4)	0.046 (4)	0.005 (3)	−0.005 (3)	0.010 (3)
C62	0.037 (4)	0.033 (4)	0.034 (4)	0.014 (3)	0.008 (3)	0.003 (3)
C63	0.048 (5)	0.015 (3)	0.032 (4)	0.010 (3)	−0.003 (3)	0.004 (3)
C64	0.042 (4)	0.023 (3)	0.032 (4)	0.009 (3)	0.006 (3)	0.006 (3)
C65	0.040 (4)	0.025 (3)	0.028 (3)	0.005 (3)	−0.011 (3)	−0.002 (3)
B1	0.024 (3)	0.014 (2)	0.021 (3)	0.000 (2)	−0.001 (2)	0.000 (2)
B2	0.024 (3)	0.016 (3)	0.021 (3)	0.000 (2)	0.001 (2)	−0.003 (2)
B3	0.024 (3)	0.011 (2)	0.024 (3)	0.003 (2)	0.000 (2)	0.002 (2)

Geometric parameters (Å, º)

Fe1—C15	2.035 (6)	C21—H21	0.9500
Fe1—C12	2.039 (6)	C22—C23	1.426 (12)
Fe1—C21	2.040 (7)	C22—H22	0.9500
Fe1—C11	2.043 (6)	C23—C24	1.415 (12)
Fe1—C22	2.043 (7)	C23—H23	0.9500
Fe1—C25	2.049 (7)	C24—C25	1.423 (12)
Fe1—C14	2.052 (6)	C24—H24	0.9500
Fe1—C13	2.055 (6)	C25—H25	0.9500
Fe1—C23	2.058 (7)	C31—C32	1.441 (9)
Fe1—C24	2.065 (8)	C31—C35	1.454 (8)
Fe2—C43	2.029 (8)	C31—B2	1.533 (9)
Fe2—C42	2.037 (8)	C32—C33	1.419 (9)
Fe2—C32	2.037 (6)	C32—H32	0.9500
Fe2—C35	2.040 (6)	C33—C34	1.431 (9)
Fe2—C34	2.040 (6)	C33—H33	0.9500
Fe2—C33	2.042 (7)	C34—C35	1.414 (10)
Fe2—C45	2.046 (8)	C34—H34	0.9500
Fe2—C31	2.050 (6)	C35—H35	0.9500
Fe2—C41	2.050 (7)	C41—C42	1.406 (15)
Fe2—C44	2.050 (7)	C41—C45	1.422 (13)
Fe3—C55	2.029 (6)	C41—H41	0.9500
Fe3—C52	2.030 (6)	C42—C43	1.403 (15)
Fe3—C65	2.035 (7)	C42—H42	0.9500
Fe3—C62	2.043 (7)	C43—C44	1.413 (12)
Fe3—C51	2.044 (6)	C43—H43	0.9500
Fe3—C61	2.045 (7)	C44—C45	1.399 (13)
Fe3—C63	2.047 (7)	C44—H44	0.9500
Fe3—C64	2.050 (7)	C45—H45	0.9500
Fe3—C54	2.054 (7)	C51—C55	1.429 (9)
Fe3—C53	2.055 (6)	C51—C52	1.442 (9)
O1—B2	1.379 (8)	C51—B3	1.523 (9)
O1—B1	1.388 (8)	C52—C53	1.415 (9)
O2—B3	1.379 (8)	C52—H52	0.9500
O2—B2	1.387 (9)	C53—C54	1.420 (9)
O3—B1	1.378 (8)	C53—H53	0.9500
O3—B3	1.385 (8)	C54—C55	1.416 (9)
C11—C15	1.439 (9)	C54—H54	0.9500
C11—C12	1.445 (8)	C55—H55	0.9500
C11—B1	1.533 (9)	C61—C65	1.397 (11)
C12—C13	1.399 (9)	C61—C62	1.425 (12)
C12—H12	0.9500	C61—H61	0.9500
C13—C14	1.408 (10)	C62—C63	1.412 (12)
C13—H13	0.9500	C62—H62	0.9500
C14—C15	1.412 (8)	C63—C64	1.430 (11)
C14—H14	0.9500	C63—H63	0.9500
C15—H15	0.9500	C64—C65	1.426 (11)
C21—C22	1.386 (13)	C64—H64	0.9500
C21—C25	1.432 (13)	C65—H65	0.9500
C15—Fe1—C12	68.4 (3)	C11—C15—Fe1	69.6 (4)
C15—Fe1—C21	123.5 (3)	C14—C15—H15	125.3
C12—Fe1—C21	123.5 (3)	C11—C15—H15	125.3
C15—Fe1—C11	41.3 (3)	Fe1—C15—H15	126.3
C12—Fe1—C11	41.5 (2)	C22—C21—C25	108.4 (7)
C21—Fe1—C11	106.9 (3)	C22—C21—Fe1	70.3 (4)
C15—Fe1—C22	158.4 (3)	C25—C21—Fe1	69.8 (4)
C12—Fe1—C22	107.6 (3)	C22—C21—H21	125.8
C21—Fe1—C22	39.7 (4)	C25—C21—H21	125.8
C11—Fe1—C22	121.5 (3)	Fe1—C21—H21	125.7
C15—Fe1—C25	108.4 (3)	C21—C22—C23	108.3 (8)
C12—Fe1—C25	160.4 (3)	C21—C22—Fe1	70.0 (4)
C21—Fe1—C25	41.0 (4)	C23—C22—Fe1	70.2 (4)
C11—Fe1—C25	123.2 (3)	C21—C22—H22	125.9
C22—Fe1—C25	67.9 (4)	C23—C22—H22	125.9
C15—Fe1—C14	40.4 (2)	Fe1—C22—H22	125.5
C12—Fe1—C14	67.9 (3)	C24—C23—C22	108.3 (7)
C21—Fe1—C14	159.3 (4)	C24—C23—Fe1	70.2 (4)
C11—Fe1—C14	69.3 (3)	C22—C23—Fe1	69.1 (4)
C22—Fe1—C14	159.6 (3)	C24—C23—H23	125.8
C25—Fe1—C14	122.9 (3)	C22—C23—H23	125.8
C15—Fe1—C13	67.6 (3)	Fe1—C23—H23	126.4
C12—Fe1—C13	40.0 (2)	C23—C24—C25	107.3 (7)
C21—Fe1—C13	159.1 (3)	C23—C24—Fe1	69.7 (4)
C11—Fe1—C13	68.8 (3)	C25—C24—Fe1	69.1 (4)
C22—Fe1—C13	123.8 (3)	C23—C24—H24	126.3
C25—Fe1—C13	158.4 (3)	C25—C24—H24	126.3
C14—Fe1—C13	40.1 (3)	Fe1—C24—H24	126.4
C15—Fe1—C23	159.5 (3)	C24—C25—C21	107.7 (7)
C12—Fe1—C23	122.3 (3)	C24—C25—Fe1	70.4 (4)
C21—Fe1—C23	67.6 (3)	C21—C25—Fe1	69.2 (4)
C11—Fe1—C23	157.9 (3)	C24—C25—H25	126.2
C22—Fe1—C23	40.7 (3)	C21—C25—H25	126.2
C25—Fe1—C23	67.6 (3)	Fe1—C25—H25	125.9
C14—Fe1—C23	123.5 (3)	C32—C31—C35	106.6 (5)
C13—Fe1—C23	108.3 (3)	C32—C31—B2	127.7 (5)
C15—Fe1—C24	123.8 (3)	C35—C31—B2	124.4 (6)
C12—Fe1—C24	157.5 (3)	C32—C31—Fe2	68.9 (3)
C21—Fe1—C24	68.3 (3)	C35—C31—Fe2	68.8 (3)
C11—Fe1—C24	159.9 (3)	B2—C31—Fe2	117.1 (4)
C22—Fe1—C24	68.2 (3)	C33—C32—C31	108.2 (5)
C25—Fe1—C24	40.5 (3)	C33—C32—Fe2	69.8 (4)
C14—Fe1—C24	107.9 (3)	C31—C32—Fe2	69.8 (3)
C13—Fe1—C24	122.7 (3)	C33—C32—H32	125.9
C23—Fe1—C24	40.1 (3)	C31—C32—H32	125.9
C43—Fe2—C42	40.4 (4)	Fe2—C32—H32	126.0
C43—Fe2—C32	119.2 (3)	C32—C33—C34	108.7 (6)
C42—Fe2—C32	107.8 (3)	C32—C33—Fe2	69.5 (4)
C43—Fe2—C35	161.4 (4)	C34—C33—Fe2	69.4 (4)
C42—Fe2—C35	156.9 (4)	C32—C33—H33	125.7
C32—Fe2—C35	69.4 (3)	C34—C33—H33	125.7
C43—Fe2—C34	124.1 (4)	Fe2—C33—H33	127.0
C42—Fe2—C34	161.7 (4)	C35—C34—C33	108.0 (5)
C32—Fe2—C34	69.2 (3)	C35—C34—Fe2	69.7 (4)
C35—Fe2—C34	40.5 (3)	C33—C34—Fe2	69.5 (4)
C43—Fe2—C33	106.4 (3)	C35—C34—H34	126.0
C42—Fe2—C33	125.1 (4)	C33—C34—H34	126.0
C32—Fe2—C33	40.7 (2)	Fe2—C34—H34	126.3
C35—Fe2—C33	68.6 (3)	C34—C35—C31	108.5 (6)
C34—Fe2—C33	41.0 (3)	C34—C35—Fe2	69.8 (4)
C43—Fe2—C45	67.7 (3)	C31—C35—Fe2	69.6 (3)
C42—Fe2—C45	67.5 (4)	C34—C35—H35	125.8
C32—Fe2—C45	164.2 (3)	C31—C35—H35	125.8
C35—Fe2—C45	108.6 (3)	Fe2—C35—H35	126.5
C34—Fe2—C45	120.2 (3)	C42—C41—C45	106.6 (9)
C33—Fe2—C45	154.4 (3)	C42—C41—Fe2	69.4 (5)
C43—Fe2—C31	155.1 (3)	C45—C41—Fe2	69.5 (4)
C42—Fe2—C31	121.1 (4)	C42—C41—H41	126.7
C32—Fe2—C31	41.3 (3)	C45—C41—H41	126.7
C35—Fe2—C31	41.7 (2)	Fe2—C41—H41	126.0
C34—Fe2—C31	69.4 (3)	C43—C42—C41	109.0 (8)
C33—Fe2—C31	69.0 (3)	C43—C42—Fe2	69.5 (5)
C45—Fe2—C31	127.0 (3)	C41—C42—Fe2	70.4 (4)
C43—Fe2—C41	68.2 (4)	C43—C42—H42	125.5
C42—Fe2—C41	40.2 (4)	C41—C42—H42	125.5
C32—Fe2—C41	126.1 (3)	Fe2—C42—H42	126.2
C35—Fe2—C41	121.8 (4)	C42—C43—C44	107.9 (8)
C34—Fe2—C41	155.8 (4)	C42—C43—Fe2	70.1 (5)
C33—Fe2—C41	162.5 (3)	C44—C43—Fe2	70.6 (4)
C45—Fe2—C41	40.6 (4)	C42—C43—H43	126.1
C31—Fe2—C41	108.6 (3)	C44—C43—H43	126.1
C43—Fe2—C44	40.5 (3)	Fe2—C43—H43	124.9
C42—Fe2—C44	67.7 (4)	C45—C44—C43	107.6 (8)
C32—Fe2—C44	154.0 (3)	C45—C44—Fe2	69.9 (4)
C35—Fe2—C44	125.0 (3)	C43—C44—Fe2	68.9 (4)
C34—Fe2—C44	106.6 (3)	C45—C44—H44	126.2
C33—Fe2—C44	119.4 (3)	C43—C44—H44	126.2
C45—Fe2—C44	39.9 (4)	Fe2—C44—H44	126.6
C31—Fe2—C44	163.3 (3)	C44—C45—C41	108.9 (8)
C41—Fe2—C44	68.0 (4)	C44—C45—Fe2	70.2 (4)
C55—Fe3—C52	68.4 (3)	C41—C45—Fe2	69.8 (5)
C55—Fe3—C65	108.8 (3)	C44—C45—H45	125.6
C52—Fe3—C65	165.0 (3)	C41—C45—H45	125.6
C55—Fe3—C62	155.4 (3)	Fe2—C45—H45	126.0
C52—Fe3—C62	108.1 (3)	C55—C51—C52	105.2 (5)
C65—Fe3—C62	67.9 (3)	C55—C51—B3	129.1 (6)
C55—Fe3—C51	41.1 (3)	C52—C51—B3	125.1 (6)
C52—Fe3—C51	41.5 (2)	C55—C51—Fe3	68.9 (3)
C65—Fe3—C51	126.8 (3)	C52—C51—Fe3	68.8 (3)
C62—Fe3—C51	119.9 (3)	B3—C51—Fe3	119.8 (4)
C55—Fe3—C61	120.8 (3)	C53—C52—C51	109.3 (6)
C52—Fe3—C61	127.7 (3)	C53—C52—Fe3	70.7 (3)
C65—Fe3—C61	40.0 (3)	C51—C52—Fe3	69.8 (3)
C62—Fe3—C61	40.8 (3)	C53—C52—H52	125.4
C51—Fe3—C61	108.2 (3)	C51—C52—H52	125.4
C55—Fe3—C63	163.3 (3)	Fe3—C52—H52	125.7
C52—Fe3—C63	118.7 (3)	C52—C53—C54	108.1 (5)
C65—Fe3—C63	68.4 (3)	C52—C53—Fe3	68.8 (3)
C62—Fe3—C63	40.4 (4)	C54—C53—Fe3	69.7 (4)
C51—Fe3—C63	153.8 (3)	C52—C53—H53	126.0
C61—Fe3—C63	68.4 (4)	C54—C53—H53	126.0
C55—Fe3—C64	126.3 (3)	Fe3—C53—H53	127.1
C52—Fe3—C64	152.7 (3)	C55—C54—C53	107.3 (6)
C65—Fe3—C64	40.9 (3)	C55—C54—Fe3	68.8 (4)
C62—Fe3—C64	68.3 (3)	C53—C54—Fe3	69.8 (4)
C51—Fe3—C64	164.2 (3)	C55—C54—H54	126.3
C61—Fe3—C64	68.4 (3)	C53—C54—H54	126.3
C63—Fe3—C64	40.8 (3)	Fe3—C54—H54	126.6
C55—Fe3—C54	40.6 (3)	C54—C55—C51	110.1 (6)
C52—Fe3—C54	68.4 (3)	C54—C55—Fe3	70.6 (4)
C65—Fe3—C54	119.7 (3)	C51—C55—Fe3	70.0 (3)
C62—Fe3—C54	162.9 (3)	C54—C55—H55	124.9
C51—Fe3—C54	69.4 (3)	C51—C55—H55	124.9
C61—Fe3—C54	154.3 (3)	Fe3—C55—H55	126.0
C63—Fe3—C54	125.3 (3)	C65—C61—C62	107.6 (7)
C64—Fe3—C54	106.7 (3)	C65—C61—Fe3	69.6 (4)
C55—Fe3—C53	68.0 (3)	C62—C61—Fe3	69.5 (4)
C52—Fe3—C53	40.5 (2)	C65—C61—H61	126.2
C65—Fe3—C53	153.5 (3)	C62—C61—H61	126.2
C62—Fe3—C53	126.2 (3)	Fe3—C61—H61	126.3
C51—Fe3—C53	69.3 (2)	C63—C62—C61	108.4 (7)
C61—Fe3—C53	164.5 (3)	C63—C62—Fe3	70.0 (4)
C63—Fe3—C53	106.7 (3)	C61—C62—Fe3	69.7 (4)
C64—Fe3—C53	118.3 (3)	C63—C62—H62	125.8
C54—Fe3—C53	40.4 (2)	C61—C62—H62	125.8
B2—O1—B1	119.7 (5)	Fe3—C62—H62	126.1
B3—O2—B2	120.9 (5)	C62—C63—C64	107.8 (7)
B1—O3—B3	121.0 (5)	C62—C63—Fe3	69.6 (4)
C15—C11—C12	105.1 (5)	C64—C63—Fe3	69.7 (4)
C15—C11—B1	126.6 (6)	C62—C63—H63	126.1
C12—C11—B1	127.4 (6)	C64—C63—H63	126.1
C15—C11—Fe1	69.1 (3)	Fe3—C63—H63	126.2
C12—C11—Fe1	69.1 (3)	C65—C64—C63	106.9 (7)
B1—C11—Fe1	117.6 (5)	C65—C64—Fe3	69.0 (4)
C13—C12—C11	109.0 (6)	C63—C64—Fe3	69.5 (4)
C13—C12—Fe1	70.6 (4)	C65—C64—H64	126.5
C11—C12—Fe1	69.4 (3)	C63—C64—H64	126.5
C13—C12—H12	125.5	Fe3—C64—H64	126.5
C11—C12—H12	125.5	C61—C65—C64	109.2 (7)
Fe1—C12—H12	126.0	C61—C65—Fe3	70.4 (4)
C12—C13—C14	109.0 (5)	C64—C65—Fe3	70.1 (4)
C12—C13—Fe1	69.4 (3)	C61—C65—H65	125.4
C14—C13—Fe1	69.8 (4)	C64—C65—H65	125.4
C12—C13—H13	125.5	Fe3—C65—H65	125.7
C14—C13—H13	125.5	O3—B1—O1	119.5 (5)
Fe1—C13—H13	126.9	O3—B1—C11	121.4 (6)
C13—C14—C15	107.5 (6)	O1—B1—C11	119.2 (6)
C13—C14—Fe1	70.1 (4)	O1—B2—O2	119.6 (6)
C15—C14—Fe1	69.2 (3)	O1—B2—C31	120.7 (6)
C13—C14—H14	126.2	O2—B2—C31	119.7 (5)
C15—C14—H14	126.2	O2—B3—O3	118.5 (6)
Fe1—C14—H14	126.1	O2—B3—C51	118.9 (5)
C14—C15—C11	109.5 (6)	O3—B3—C51	122.6 (6)
C14—C15—Fe1	70.4 (4)
C12—Fe1—C11—C15	−116.3 (5)	C42—Fe2—C41—C45	117.9 (8)
C21—Fe1—C11—C15	121.9 (4)	C32—Fe2—C41—C45	−168.2 (5)
C22—Fe1—C11—C15	162.7 (4)	C35—Fe2—C41—C45	−81.6 (6)
C25—Fe1—C11—C15	80.0 (5)	C34—Fe2—C41—C45	−44.9 (10)
C14—Fe1—C11—C15	−36.6 (4)	C33—Fe2—C41—C45	155.6 (9)
C13—Fe1—C11—C15	−79.7 (4)	C31—Fe2—C41—C45	−125.6 (5)
C23—Fe1—C11—C15	−166.2 (7)	C44—Fe2—C41—C45	36.9 (5)
C24—Fe1—C11—C15	48.9 (10)	C45—C41—C42—C43	−0.9 (9)
C15—Fe1—C11—C12	116.3 (5)	Fe2—C41—C42—C43	59.0 (6)
C21—Fe1—C11—C12	−121.8 (4)	C45—C41—C42—Fe2	−59.8 (5)
C22—Fe1—C11—C12	−81.0 (5)	C32—Fe2—C42—C43	114.5 (5)
C25—Fe1—C11—C12	−163.7 (4)	C35—Fe2—C42—C43	−166.4 (7)
C14—Fe1—C11—C12	79.7 (4)	C34—Fe2—C42—C43	37.1 (13)
C13—Fe1—C11—C12	36.6 (4)	C33—Fe2—C42—C43	72.9 (6)
C23—Fe1—C11—C12	−49.9 (9)	C45—Fe2—C42—C43	−81.6 (6)
C24—Fe1—C11—C12	165.2 (8)	C31—Fe2—C42—C43	157.8 (5)
C15—Fe1—C11—B1	−121.4 (6)	C41—Fe2—C42—C43	−120.1 (8)
C12—Fe1—C11—B1	122.3 (6)	C44—Fe2—C42—C43	−38.2 (5)
C21—Fe1—C11—B1	0.5 (6)	C43—Fe2—C42—C41	120.1 (8)
C22—Fe1—C11—B1	41.3 (6)	C32—Fe2—C42—C41	−125.4 (5)
C25—Fe1—C11—B1	−41.4 (6)	C35—Fe2—C42—C41	−46.3 (11)
C14—Fe1—C11—B1	−158.0 (5)	C34—Fe2—C42—C41	157.2 (9)
C13—Fe1—C11—B1	158.9 (5)	C33—Fe2—C42—C41	−167.0 (5)
C23—Fe1—C11—B1	72.4 (9)	C45—Fe2—C42—C41	38.6 (5)
C24—Fe1—C11—B1	−72.5 (10)	C31—Fe2—C42—C41	−82.1 (6)
C15—C11—C12—C13	0.3 (7)	C44—Fe2—C42—C41	81.9 (6)
B1—C11—C12—C13	−169.2 (6)	C41—C42—C43—C44	1.2 (9)
Fe1—C11—C12—C13	−59.8 (4)	Fe2—C42—C43—C44	60.8 (5)
C15—C11—C12—Fe1	60.1 (4)	C41—C42—C43—Fe2	−59.5 (6)
B1—C11—C12—Fe1	−109.4 (7)	C32—Fe2—C43—C42	−83.2 (6)
C15—Fe1—C12—C13	80.5 (4)	C35—Fe2—C43—C42	163.2 (9)
C21—Fe1—C12—C13	−162.8 (4)	C34—Fe2—C43—C42	−166.7 (5)
C11—Fe1—C12—C13	120.0 (5)	C33—Fe2—C43—C42	−125.4 (5)
C22—Fe1—C12—C13	−122.1 (4)	C45—Fe2—C43—C42	81.0 (6)
C25—Fe1—C12—C13	164.4 (9)	C31—Fe2—C43—C42	−50.2 (10)
C14—Fe1—C12—C13	36.8 (4)	C41—Fe2—C43—C42	37.0 (6)
C23—Fe1—C12—C13	−79.9 (5)	C44—Fe2—C43—C42	118.3 (8)
C24—Fe1—C12—C13	−46.8 (9)	C42—Fe2—C43—C44	−118.3 (8)
C15—Fe1—C12—C11	−39.5 (4)	C32—Fe2—C43—C44	158.5 (5)
C21—Fe1—C12—C11	77.2 (5)	C35—Fe2—C43—C44	44.9 (12)
C22—Fe1—C12—C11	117.9 (4)	C34—Fe2—C43—C44	75.0 (6)
C25—Fe1—C12—C11	44.4 (10)	C33—Fe2—C43—C44	116.3 (5)
C14—Fe1—C12—C11	−83.2 (4)	C45—Fe2—C43—C44	−37.3 (5)
C13—Fe1—C12—C11	−120.0 (5)	C31—Fe2—C43—C44	−168.5 (7)
C23—Fe1—C12—C11	160.1 (4)	C41—Fe2—C43—C44	−81.3 (6)
C24—Fe1—C12—C11	−166.8 (7)	C42—C43—C44—C45	−1.1 (9)
C11—C12—C13—C14	0.3 (7)	Fe2—C43—C44—C45	59.4 (5)
Fe1—C12—C13—C14	−58.7 (4)	C42—C43—C44—Fe2	−60.5 (6)
C11—C12—C13—Fe1	59.0 (4)	C43—Fe2—C44—C45	−119.2 (8)
C15—Fe1—C13—C12	−82.6 (4)	C42—Fe2—C44—C45	−81.1 (6)
C21—Fe1—C13—C12	43.9 (10)	C32—Fe2—C44—C45	−166.1 (6)
C11—Fe1—C13—C12	−38.0 (4)	C35—Fe2—C44—C45	76.8 (6)
C22—Fe1—C13—C12	76.5 (5)	C34—Fe2—C44—C45	117.4 (5)
C25—Fe1—C13—C12	−165.9 (8)	C33—Fe2—C44—C45	160.1 (5)
C14—Fe1—C13—C12	−120.6 (5)	C31—Fe2—C44—C45	43.9 (13)
C23—Fe1—C13—C12	118.8 (4)	C41—Fe2—C44—C45	−37.5 (6)
C24—Fe1—C13—C12	160.6 (4)	C42—Fe2—C44—C43	38.1 (6)
C15—Fe1—C13—C14	38.0 (4)	C32—Fe2—C44—C43	−46.9 (10)
C12—Fe1—C13—C14	120.6 (5)	C35—Fe2—C44—C43	−164.0 (5)
C21—Fe1—C13—C14	164.4 (8)	C34—Fe2—C44—C43	−123.4 (6)
C11—Fe1—C13—C14	82.6 (4)	C33—Fe2—C44—C43	−80.7 (6)
C22—Fe1—C13—C14	−162.9 (4)	C45—Fe2—C44—C43	119.2 (8)
C25—Fe1—C13—C14	−45.3 (9)	C31—Fe2—C44—C43	163.1 (10)
C23—Fe1—C13—C14	−120.7 (4)	C41—Fe2—C44—C43	81.6 (6)
C24—Fe1—C13—C14	−78.8 (5)	C43—C44—C45—C41	0.6 (9)
C12—C13—C14—C15	−0.8 (7)	Fe2—C44—C45—C41	59.3 (5)
Fe1—C13—C14—C15	−59.3 (4)	C43—C44—C45—Fe2	−58.7 (5)
C12—C13—C14—Fe1	58.5 (4)	C42—C41—C45—C44	0.2 (9)
C15—Fe1—C14—C13	−118.7 (6)	Fe2—C41—C45—C44	−59.6 (5)
C12—Fe1—C14—C13	−36.6 (4)	C42—C41—C45—Fe2	59.7 (5)
C21—Fe1—C14—C13	−164.3 (8)	C43—Fe2—C45—C44	37.8 (5)
C11—Fe1—C14—C13	−81.3 (4)	C42—Fe2—C45—C44	81.7 (6)
C22—Fe1—C14—C13	44.4 (10)	C32—Fe2—C45—C44	157.1 (10)
C25—Fe1—C14—C13	161.8 (4)	C35—Fe2—C45—C44	−122.7 (5)
C23—Fe1—C14—C13	78.4 (5)	C34—Fe2—C45—C44	−79.7 (6)
C24—Fe1—C14—C13	119.8 (4)	C33—Fe2—C45—C44	−43.4 (10)
C12—Fe1—C14—C15	82.1 (4)	C31—Fe2—C45—C44	−165.5 (5)
C21—Fe1—C14—C15	−45.6 (10)	C41—Fe2—C45—C44	119.9 (8)
C11—Fe1—C14—C15	37.4 (4)	C43—Fe2—C45—C41	−82.0 (6)
C22—Fe1—C14—C15	163.2 (8)	C42—Fe2—C45—C41	−38.2 (6)
C25—Fe1—C14—C15	−79.5 (5)	C32—Fe2—C45—C41	37.3 (14)
C13—Fe1—C14—C15	118.7 (6)	C35—Fe2—C45—C41	117.5 (6)
C23—Fe1—C14—C15	−162.9 (4)	C34—Fe2—C45—C41	160.4 (5)
C24—Fe1—C14—C15	−121.5 (4)	C33—Fe2—C45—C41	−163.3 (7)
C13—C14—C15—C11	1.0 (7)	C31—Fe2—C45—C41	74.6 (6)
Fe1—C14—C15—C11	−58.8 (4)	C44—Fe2—C45—C41	−119.9 (8)
C13—C14—C15—Fe1	59.8 (4)	C52—Fe3—C51—C55	−116.9 (5)
C12—C11—C15—C14	−0.8 (7)	C65—Fe3—C51—C55	75.8 (5)
B1—C11—C15—C14	168.8 (6)	C62—Fe3—C51—C55	159.4 (4)
Fe1—C11—C15—C14	59.3 (5)	C61—Fe3—C51—C55	116.3 (4)
C12—C11—C15—Fe1	−60.1 (4)	C63—Fe3—C51—C55	−165.7 (7)
B1—C11—C15—Fe1	109.5 (6)	C64—Fe3—C51—C55	41.7 (12)
C12—Fe1—C15—C14	−80.9 (4)	C54—Fe3—C51—C55	−36.6 (4)
C21—Fe1—C15—C14	162.4 (5)	C53—Fe3—C51—C55	−79.9 (4)
C11—Fe1—C15—C14	−120.6 (6)	C55—Fe3—C51—C52	116.9 (5)
C22—Fe1—C15—C14	−164.1 (8)	C65—Fe3—C51—C52	−167.3 (4)
C25—Fe1—C15—C14	119.6 (5)	C62—Fe3—C51—C52	−83.7 (5)
C13—Fe1—C15—C14	−37.7 (4)	C61—Fe3—C51—C52	−126.8 (4)
C23—Fe1—C15—C14	44.5 (10)	C63—Fe3—C51—C52	−48.8 (8)
C24—Fe1—C15—C14	77.5 (5)	C64—Fe3—C51—C52	158.5 (10)
C12—Fe1—C15—C11	39.7 (4)	C54—Fe3—C51—C52	80.3 (4)
C21—Fe1—C15—C11	−77.0 (5)	C53—Fe3—C51—C52	36.9 (4)
C22—Fe1—C15—C11	−43.5 (10)	C55—Fe3—C51—B3	−123.9 (7)
C25—Fe1—C15—C11	−119.8 (4)	C52—Fe3—C51—B3	119.3 (6)
C14—Fe1—C15—C11	120.6 (6)	C65—Fe3—C51—B3	−48.1 (6)
C13—Fe1—C15—C11	82.9 (4)	C62—Fe3—C51—B3	35.5 (6)
C23—Fe1—C15—C11	165.1 (8)	C61—Fe3—C51—B3	−7.6 (6)
C24—Fe1—C15—C11	−161.8 (4)	C63—Fe3—C51—B3	70.4 (8)
C15—Fe1—C21—C22	161.5 (5)	C64—Fe3—C51—B3	−82.2 (12)
C12—Fe1—C21—C22	76.8 (6)	C54—Fe3—C51—B3	−160.4 (6)
C11—Fe1—C21—C22	119.2 (5)	C53—Fe3—C51—B3	156.2 (6)
C25—Fe1—C21—C22	−119.3 (7)	C55—C51—C52—C53	−0.3 (7)
C14—Fe1—C21—C22	−164.8 (8)	B3—C51—C52—C53	−172.1 (6)
C13—Fe1—C21—C22	44.5 (11)	Fe3—C51—C52—C53	−59.9 (4)
C23—Fe1—C21—C22	−38.1 (5)	C55—C51—C52—Fe3	59.6 (4)
C24—Fe1—C21—C22	−81.5 (5)	B3—C51—C52—Fe3	−112.2 (6)
C15—Fe1—C21—C25	−79.3 (6)	C55—Fe3—C52—C53	81.0 (4)
C12—Fe1—C21—C25	−164.0 (4)	C65—Fe3—C52—C53	163.0 (11)
C11—Fe1—C21—C25	−121.5 (5)	C62—Fe3—C52—C53	−124.9 (4)
C22—Fe1—C21—C25	119.3 (7)	C51—Fe3—C52—C53	120.1 (5)
C14—Fe1—C21—C25	−45.5 (11)	C61—Fe3—C52—C53	−166.0 (4)
C13—Fe1—C21—C25	163.8 (7)	C63—Fe3—C52—C53	−82.2 (5)
C23—Fe1—C21—C25	81.2 (5)	C64—Fe3—C52—C53	−47.4 (8)
C24—Fe1—C21—C25	37.8 (5)	C54—Fe3—C52—C53	37.2 (4)
C25—C21—C22—C23	0.4 (9)	C55—Fe3—C52—C51	−39.1 (4)
Fe1—C21—C22—C23	60.0 (5)	C65—Fe3—C52—C51	42.9 (13)
C25—C21—C22—Fe1	−59.6 (5)	C62—Fe3—C52—C51	115.0 (4)
C15—Fe1—C22—C21	−46.1 (11)	C61—Fe3—C52—C51	73.8 (5)
C12—Fe1—C22—C21	−121.6 (5)	C63—Fe3—C52—C51	157.7 (4)
C11—Fe1—C22—C21	−78.3 (6)	C64—Fe3—C52—C51	−167.5 (6)
C25—Fe1—C22—C21	38.1 (5)	C54—Fe3—C52—C51	−82.9 (4)
C14—Fe1—C22—C21	164.6 (8)	C53—Fe3—C52—C51	−120.1 (5)
C13—Fe1—C22—C21	−162.5 (5)	C51—C52—C53—C54	0.5 (7)
C23—Fe1—C22—C21	119.0 (7)	Fe3—C52—C53—C54	−58.8 (4)
C24—Fe1—C22—C21	81.9 (6)	C51—C52—C53—Fe3	59.3 (4)
C15—Fe1—C22—C23	−165.1 (7)	C55—Fe3—C53—C52	−82.0 (4)
C12—Fe1—C22—C23	119.4 (5)	C65—Fe3—C53—C52	−170.3 (6)
C21—Fe1—C22—C23	−119.0 (7)	C62—Fe3—C53—C52	74.8 (5)
C11—Fe1—C22—C23	162.7 (4)	C51—Fe3—C53—C52	−37.8 (4)
C25—Fe1—C22—C23	−80.9 (5)	C61—Fe3—C53—C52	45.6 (12)
C14—Fe1—C22—C23	45.6 (11)	C63—Fe3—C53—C52	114.8 (4)
C13—Fe1—C22—C23	78.4 (6)	C64—Fe3—C53—C52	157.5 (4)
C24—Fe1—C22—C23	−37.1 (5)	C54—Fe3—C53—C52	−119.9 (5)
C21—C22—C23—C24	−0.4 (8)	C55—Fe3—C53—C54	37.9 (4)
Fe1—C22—C23—C24	59.5 (5)	C52—Fe3—C53—C54	119.9 (5)
C21—C22—C23—Fe1	−59.9 (5)	C65—Fe3—C53—C54	−50.4 (8)
C15—Fe1—C23—C24	44.7 (11)	C62—Fe3—C53—C54	−165.3 (4)
C12—Fe1—C23—C24	161.1 (4)	C51—Fe3—C53—C54	82.1 (4)
C21—Fe1—C23—C24	−82.5 (5)	C61—Fe3—C53—C54	165.5 (10)
C11—Fe1—C23—C24	−162.1 (7)	C63—Fe3—C53—C54	−125.3 (4)
C22—Fe1—C23—C24	−119.7 (7)	C64—Fe3—C53—C54	−82.6 (4)
C25—Fe1—C23—C24	−38.0 (5)	C52—C53—C54—C55	−0.6 (7)
C14—Fe1—C23—C24	77.7 (5)	Fe3—C53—C54—C55	−58.8 (4)
C13—Fe1—C23—C24	119.3 (5)	C52—C53—C54—Fe3	58.2 (4)
C15—Fe1—C23—C22	164.3 (8)	C52—Fe3—C54—C55	81.6 (4)
C12—Fe1—C23—C22	−79.3 (6)	C65—Fe3—C54—C55	−84.5 (5)
C21—Fe1—C23—C22	37.2 (5)	C62—Fe3—C54—C55	163.0 (9)
C11—Fe1—C23—C22	−42.5 (10)	C51—Fe3—C54—C55	37.0 (4)
C25—Fe1—C23—C22	81.7 (6)	C61—Fe3—C54—C55	−52.3 (8)
C14—Fe1—C23—C22	−162.7 (5)	C63—Fe3—C54—C55	−167.8 (4)
C13—Fe1—C23—C22	−121.0 (5)	C64—Fe3—C54—C55	−126.9 (4)
C24—Fe1—C23—C22	119.7 (7)	C53—Fe3—C54—C55	118.9 (5)
C22—C23—C24—C25	0.3 (8)	C55—Fe3—C54—C53	−118.9 (5)
Fe1—C23—C24—C25	59.1 (5)	C52—Fe3—C54—C53	−37.3 (4)
C22—C23—C24—Fe1	−58.8 (5)	C65—Fe3—C54—C53	156.7 (4)
C15—Fe1—C24—C23	−162.8 (4)	C62—Fe3—C54—C53	44.1 (11)
C12—Fe1—C24—C23	−45.8 (9)	C51—Fe3—C54—C53	−81.9 (4)
C21—Fe1—C24—C23	80.5 (5)	C61—Fe3—C54—C53	−171.1 (6)
C11—Fe1—C24—C23	160.4 (8)	C63—Fe3—C54—C53	73.3 (5)
C22—Fe1—C24—C23	37.6 (5)	C64—Fe3—C54—C53	114.2 (4)
C25—Fe1—C24—C23	118.7 (7)	C53—C54—C55—C51	0.4 (7)
C14—Fe1—C24—C23	−121.1 (5)	Fe3—C54—C55—C51	−59.0 (4)
C13—Fe1—C24—C23	−79.5 (5)	C53—C54—C55—Fe3	59.4 (4)
C15—Fe1—C24—C25	78.4 (5)	C52—C51—C55—C54	−0.1 (7)
C12—Fe1—C24—C25	−164.5 (7)	B3—C51—C55—C54	171.3 (6)
C21—Fe1—C24—C25	−38.3 (5)	Fe3—C51—C55—C54	59.4 (4)
C11—Fe1—C24—C25	41.7 (11)	C52—C51—C55—Fe3	−59.5 (4)
C22—Fe1—C24—C25	−81.1 (6)	B3—C51—C55—Fe3	111.9 (6)
C14—Fe1—C24—C25	120.1 (5)	C52—Fe3—C55—C54	−81.6 (4)
C13—Fe1—C24—C25	161.7 (5)	C65—Fe3—C55—C54	114.1 (4)
C23—Fe1—C24—C25	−118.7 (7)	C62—Fe3—C55—C54	−168.0 (7)
C23—C24—C25—C21	−0.1 (8)	C51—Fe3—C55—C54	−121.0 (5)
Fe1—C24—C25—C21	59.4 (5)	C61—Fe3—C55—C54	156.5 (4)
C23—C24—C25—Fe1	−59.4 (5)	C63—Fe3—C55—C54	36.7 (12)
C22—C21—C25—C24	−0.2 (8)	C64—Fe3—C55—C54	71.9 (5)
Fe1—C21—C25—C24	−60.1 (5)	C53—Fe3—C55—C54	−37.8 (4)
C22—C21—C25—Fe1	59.9 (5)	C52—Fe3—C55—C51	39.4 (4)
C15—Fe1—C25—C24	−120.9 (5)	C65—Fe3—C55—C51	−124.9 (4)
C12—Fe1—C25—C24	162.2 (8)	C62—Fe3—C55—C51	−47.0 (9)
C21—Fe1—C25—C24	118.7 (7)	C61—Fe3—C55—C51	−82.5 (5)
C11—Fe1—C25—C24	−164.1 (4)	C63—Fe3—C55—C51	157.7 (9)
C22—Fe1—C25—C24	81.8 (5)	C64—Fe3—C55—C51	−167.1 (4)
C14—Fe1—C25—C24	−78.7 (5)	C54—Fe3—C55—C51	121.0 (5)
C13—Fe1—C25—C24	−45.6 (10)	C53—Fe3—C55—C51	83.3 (4)
C23—Fe1—C25—C24	37.7 (5)	C55—Fe3—C61—C65	−82.8 (5)
C15—Fe1—C25—C21	120.3 (5)	C52—Fe3—C61—C65	−168.1 (4)
C12—Fe1—C25—C21	43.5 (11)	C62—Fe3—C61—C65	119.0 (7)
C11—Fe1—C25—C21	77.1 (6)	C51—Fe3—C61—C65	−126.1 (5)
C22—Fe1—C25—C21	−36.9 (5)	C63—Fe3—C61—C65	81.7 (5)
C14—Fe1—C25—C21	162.5 (5)	C64—Fe3—C61—C65	37.6 (5)
C13—Fe1—C25—C21	−164.4 (7)	C54—Fe3—C61—C65	−46.0 (9)
C23—Fe1—C25—C21	−81.1 (6)	C53—Fe3—C61—C65	156.0 (10)
C24—Fe1—C25—C21	−118.7 (7)	C55—Fe3—C61—C62	158.3 (4)
C43—Fe2—C31—C32	−46.1 (9)	C52—Fe3—C61—C62	73.0 (6)
C42—Fe2—C31—C32	−81.6 (5)	C65—Fe3—C61—C62	−119.0 (7)
C35—Fe2—C31—C32	118.6 (5)	C51—Fe3—C61—C62	115.0 (5)
C34—Fe2—C31—C32	81.6 (4)	C63—Fe3—C61—C62	−37.3 (5)
C33—Fe2—C31—C32	37.5 (4)	C64—Fe3—C61—C62	−81.4 (5)
C45—Fe2—C31—C32	−165.5 (4)	C54—Fe3—C61—C62	−164.9 (6)
C41—Fe2—C31—C32	−124.1 (4)	C53—Fe3—C61—C62	37.0 (13)
C44—Fe2—C31—C32	160.6 (10)	C65—C61—C62—C63	0.1 (8)
C43—Fe2—C31—C35	−164.7 (8)	Fe3—C61—C62—C63	59.5 (5)
C42—Fe2—C31—C35	159.8 (5)	C65—C61—C62—Fe3	−59.4 (5)
C32—Fe2—C31—C35	−118.6 (5)	C55—Fe3—C62—C63	−169.3 (6)
C34—Fe2—C31—C35	−37.0 (4)	C52—Fe3—C62—C63	113.2 (5)
C33—Fe2—C31—C35	−81.1 (4)	C65—Fe3—C62—C63	−82.2 (5)
C45—Fe2—C31—C35	75.9 (5)	C51—Fe3—C62—C63	157.0 (4)
C41—Fe2—C31—C35	117.3 (5)	C61—Fe3—C62—C63	−119.6 (7)
C44—Fe2—C31—C35	42.0 (12)	C64—Fe3—C62—C63	−38.0 (5)
C43—Fe2—C31—B2	76.5 (9)	C54—Fe3—C62—C63	37.9 (12)
C42—Fe2—C31—B2	40.9 (6)	C53—Fe3—C62—C63	71.9 (6)
C32—Fe2—C31—B2	122.6 (6)	C55—Fe3—C62—C61	−49.7 (9)
C35—Fe2—C31—B2	−118.8 (6)	C52—Fe3—C62—C61	−127.2 (5)
C34—Fe2—C31—B2	−155.9 (5)	C65—Fe3—C62—C61	37.4 (5)
C33—Fe2—C31—B2	160.1 (5)	C51—Fe3—C62—C61	−83.4 (5)
C45—Fe2—C31—B2	−43.0 (6)	C63—Fe3—C62—C61	119.6 (7)
C41—Fe2—C31—B2	−1.5 (6)	C64—Fe3—C62—C61	81.6 (5)
C44—Fe2—C31—B2	−76.8 (12)	C54—Fe3—C62—C61	157.5 (9)
C35—C31—C32—C33	−0.8 (7)	C53—Fe3—C62—C61	−168.5 (4)
B2—C31—C32—C33	−168.1 (6)	C61—C62—C63—C64	0.2 (8)
Fe2—C31—C32—C33	−59.5 (4)	Fe3—C62—C63—C64	59.4 (5)
C35—C31—C32—Fe2	58.7 (4)	C61—C62—C63—Fe3	−59.3 (5)
B2—C31—C32—Fe2	−108.6 (6)	C55—Fe3—C63—C62	164.4 (9)
C43—Fe2—C32—C33	−81.0 (5)	C52—Fe3—C63—C62	−84.5 (5)
C42—Fe2—C32—C33	−123.5 (5)	C65—Fe3—C63—C62	80.9 (5)
C35—Fe2—C32—C33	80.8 (4)	C51—Fe3—C63—C62	−49.9 (9)
C34—Fe2—C32—C33	37.3 (4)	C61—Fe3—C63—C62	37.7 (5)
C45—Fe2—C32—C33	166.6 (11)	C64—Fe3—C63—C62	119.1 (7)
C31—Fe2—C32—C33	119.3 (5)	C54—Fe3—C63—C62	−167.2 (5)
C41—Fe2—C32—C33	−164.2 (5)	C53—Fe3—C63—C62	−126.8 (5)
C44—Fe2—C32—C33	−48.1 (8)	C55—Fe3—C63—C64	45.3 (13)
C43—Fe2—C32—C31	159.6 (5)	C52—Fe3—C63—C64	156.4 (5)
C42—Fe2—C32—C31	117.1 (5)	C65—Fe3—C63—C64	−38.2 (5)
C35—Fe2—C32—C31	−38.6 (4)	C62—Fe3—C63—C64	−119.1 (7)
C34—Fe2—C32—C31	−82.0 (4)	C51—Fe3—C63—C64	−169.0 (6)
C33—Fe2—C32—C31	−119.3 (5)	C61—Fe3—C63—C64	−81.4 (5)
C45—Fe2—C32—C31	47.3 (12)	C54—Fe3—C63—C64	73.7 (6)
C41—Fe2—C32—C31	76.5 (5)	C53—Fe3—C63—C64	114.2 (5)
C44—Fe2—C32—C31	−167.4 (7)	C62—C63—C64—C65	−0.3 (8)
C31—C32—C33—C34	1.0 (7)	Fe3—C63—C64—C65	59.1 (5)
Fe2—C32—C33—C34	−58.5 (4)	C62—C63—C64—Fe3	−59.4 (5)
C31—C32—C33—Fe2	59.5 (4)	C55—Fe3—C64—C65	76.2 (6)
C43—Fe2—C33—C32	116.1 (5)	C52—Fe3—C64—C65	−168.5 (6)
C42—Fe2—C33—C32	75.9 (6)	C62—Fe3—C64—C65	−80.9 (5)
C35—Fe2—C33—C32	−82.9 (4)	C51—Fe3—C64—C65	43.4 (13)
C34—Fe2—C33—C32	−120.4 (5)	C61—Fe3—C64—C65	−36.8 (5)
C45—Fe2—C33—C32	−171.6 (7)	C63—Fe3—C64—C65	−118.5 (7)
C31—Fe2—C33—C32	−38.1 (4)	C54—Fe3—C64—C65	116.4 (5)
C41—Fe2—C33—C32	47.0 (12)	C53—Fe3—C64—C65	158.6 (4)
C44—Fe2—C33—C32	158.0 (4)	C55—Fe3—C64—C63	−165.3 (5)
C43—Fe2—C33—C34	−123.5 (4)	C52—Fe3—C64—C63	−50.0 (9)
C42—Fe2—C33—C34	−163.7 (5)	C65—Fe3—C64—C63	118.5 (7)
C32—Fe2—C33—C34	120.4 (5)	C62—Fe3—C64—C63	37.6 (5)
C35—Fe2—C33—C34	37.5 (4)	C51—Fe3—C64—C63	161.9 (10)
C45—Fe2—C33—C34	−51.2 (8)	C61—Fe3—C64—C63	81.6 (6)
C31—Fe2—C33—C34	82.3 (4)	C54—Fe3—C64—C63	−125.1 (5)
C41—Fe2—C33—C34	167.4 (10)	C53—Fe3—C64—C63	−82.9 (5)
C44—Fe2—C33—C34	−81.6 (5)	C62—C61—C65—C64	−0.3 (8)
C32—C33—C34—C35	−0.8 (7)	Fe3—C61—C65—C64	−59.6 (5)
Fe2—C33—C34—C35	−59.3 (4)	C62—C61—C65—Fe3	59.3 (5)
C32—C33—C34—Fe2	58.5 (4)	C63—C64—C65—C61	0.4 (8)
C43—Fe2—C34—C35	−165.8 (4)	Fe3—C64—C65—C61	59.7 (5)
C42—Fe2—C34—C35	166.1 (10)	C63—C64—C65—Fe3	−59.4 (5)
C32—Fe2—C34—C35	82.3 (4)	C55—Fe3—C65—C61	115.8 (5)
C33—Fe2—C34—C35	119.3 (5)	C52—Fe3—C65—C61	39.3 (13)
C45—Fe2—C34—C35	−83.6 (5)	C62—Fe3—C65—C61	−38.1 (5)
C31—Fe2—C34—C35	38.0 (4)	C51—Fe3—C65—C61	73.5 (6)
C41—Fe2—C34—C35	−51.5 (9)	C63—Fe3—C65—C61	−81.8 (5)
C44—Fe2—C34—C35	−124.8 (4)	C64—Fe3—C65—C61	−120.0 (7)
C43—Fe2—C34—C33	74.9 (5)	C54—Fe3—C65—C61	159.0 (5)
C42—Fe2—C34—C33	46.8 (12)	C53—Fe3—C65—C61	−165.9 (6)
C32—Fe2—C34—C33	−37.0 (4)	C55—Fe3—C65—C64	−124.2 (5)
C35—Fe2—C34—C33	−119.3 (5)	C52—Fe3—C65—C64	159.2 (10)
C45—Fe2—C34—C33	157.1 (4)	C62—Fe3—C65—C64	81.9 (5)
C31—Fe2—C34—C33	−81.3 (4)	C51—Fe3—C65—C64	−166.5 (4)
C41—Fe2—C34—C33	−170.8 (7)	C61—Fe3—C65—C64	120.0 (7)
C44—Fe2—C34—C33	115.9 (4)	C63—Fe3—C65—C64	38.2 (5)
C33—C34—C35—C31	0.3 (7)	C54—Fe3—C65—C64	−81.1 (5)
Fe2—C34—C35—C31	−58.9 (4)	C53—Fe3—C65—C64	−46.0 (8)
C33—C34—C35—Fe2	59.2 (4)	B3—O3—B1—O1	9.5 (9)
C32—C31—C35—C34	0.3 (7)	B3—O3—B1—C11	−169.6 (6)
B2—C31—C35—C34	168.1 (6)	B2—O1—B1—O3	−6.8 (9)
Fe2—C31—C35—C34	59.1 (4)	B2—O1—B1—C11	172.4 (6)
C32—C31—C35—Fe2	−58.7 (4)	C15—C11—B1—O3	−174.2 (6)
B2—C31—C35—Fe2	109.1 (6)	C12—C11—B1—O3	−6.9 (10)
C43—Fe2—C35—C34	39.7 (11)	Fe1—C11—B1—O3	−90.8 (6)
C42—Fe2—C35—C34	−168.9 (8)	C15—C11—B1—O1	6.7 (10)
C32—Fe2—C35—C34	−81.7 (4)	C12—C11—B1—O1	174.0 (6)
C33—Fe2—C35—C34	−37.9 (4)	Fe1—C11—B1—O1	90.1 (6)
C45—Fe2—C35—C34	115.0 (4)	B1—O1—B2—O2	−1.4 (9)
C31—Fe2—C35—C34	−119.9 (5)	B1—O1—B2—C31	−179.8 (6)
C41—Fe2—C35—C34	157.8 (4)	B3—O2—B2—O1	7.1 (9)
C44—Fe2—C35—C34	73.7 (5)	B3—O2—B2—C31	−174.5 (5)
C43—Fe2—C35—C31	159.6 (9)	C32—C31—B2—O1	−14.4 (10)
C42—Fe2—C35—C31	−49.0 (9)	C35—C31—B2—O1	−179.6 (6)
C32—Fe2—C35—C31	38.2 (4)	Fe2—C31—B2—O1	−97.7 (6)
C34—Fe2—C35—C31	119.9 (5)	C32—C31—B2—O2	167.2 (6)
C33—Fe2—C35—C31	82.0 (4)	C35—C31—B2—O2	2.0 (9)
C45—Fe2—C35—C31	−125.1 (4)	Fe2—C31—B2—O2	83.8 (7)
C41—Fe2—C35—C31	−82.3 (5)	B2—O2—B3—O3	−4.4 (8)
C44—Fe2—C35—C31	−166.4 (4)	B2—O2—B3—C51	175.5 (5)
C43—Fe2—C41—C42	−37.1 (6)	B1—O3—B3—O2	−3.9 (8)
C32—Fe2—C41—C42	73.9 (7)	B1—O3—B3—C51	176.2 (6)
C35—Fe2—C41—C42	160.5 (5)	C55—C51—B3—O2	−175.5 (6)
C34—Fe2—C41—C42	−162.7 (7)	C52—C51—B3—O2	−5.7 (9)
C33—Fe2—C41—C42	37.7 (14)	Fe3—C51—B3—O2	−89.5 (6)
C45—Fe2—C41—C42	−117.9 (8)	C55—C51—B3—O3	4.4 (10)
C31—Fe2—C41—C42	116.5 (6)	C52—C51—B3—O3	174.3 (6)
C44—Fe2—C41—C42	−81.0 (6)	Fe3—C51—B3—O3	90.4 (6)
C43—Fe2—C41—C45	80.7 (6)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C13—H13···C24^i	0.95	2.91	3.733 (11)	145
C32—H32···C43^ii	0.95	2.63	3.579 (12)	173
C34—H34···C55^iii	0.95	2.83	3.686 (10)	151
C35—H35···O3^iii	0.95	2.64	3.344 (8)	131
C44—H44···C51^iii	0.95	2.94	3.576 (12)	126
C44—H44···C52^iii	0.95	2.85	3.615 (12)	139
C52—H52···O1^iii	0.95	2.79	3.674 (8)	155
C53—H53···C32^iii	0.95	2.83	3.562 (10)	135
C55—H55···C64^iv	0.95	2.68	3.586 (10)	159
C63—H63···C34^iii	0.95	2.82	3.752 (11)	169
C63—H63···C35^iii	0.95	2.83	3.608 (11)	140

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