Hydro­gen-bonded adducts of ferrocene-1,1'-diyl­bis­(di­phenyl­methanol): monomeric and polymeric adducts with 1,2-bis(4-pyridyl)­ethene and 1,6-di­amino­hexane

In the adduct ferrocene-1,1'-diyl­bis­(di­phenyl­methanol)-1,2-bis(4-pyridyl)­ethene (1/1), [Fe(C₁₈H₁₅O)₂]·C₁₂H₁₀N₂, there is an intramolecular O-H...O hydrogen bond in the ferro­cene­diol component and a single O-H...N hydrogen bond linking the diol to the di­amine, which is disordered over two sets of sites, so forming a finite monomeric adduct. In the adduct ferrocene-1,1'-diyl­bis­(di­phenyl­methanol)-1,6-di­amino­hexane (2/1), 2[Fe(C₁₈H₁₅O)₂]·C₆H₁₆N₂, the amine lies across a centre of inversion in space group P. There is an intramolecular O-H...O hydrogen bond in the ferrocenediol, and the molecular components are linked by O-H...N and N-H...O hydrogen bonds, one of each type, into a C(13)[R(12)] chain of rings.

S1. Comment

The organometallic diol ferrocene-1,1'-diylbis(diphenylmethanol), [Fe(C₅H₄CPh₂OH)₂], forms a 1: 1 hydrogen-bonded adduct with 4,4'-bipyridyl in which only half of the bipyridyl molecules are involved in the supramolecular aggregation; this takes the form of a finite centrosymmetric three-component aggregate diol–diamine–diol, while the remainder of the bipyridyl molecules occupy isolated sites within the structure (Glidewell et al., 1994). By contrast, the 1:1 adduct formed by this diol with 1,2-bis(4-pyridyl)ethane crystallizes as a finite monomeric adduct in which one of the N atoms plays no part in the hydrogen bonding (Zakaria et al., 2001). The 1:1 adduct formed by the ferrocenediol with 1,2-diaminoethane, by contrast, exhibits a much more complex structure, in the form of two independent four-molecule aggregates, (diol)₂.(diamine)₂, both of which are centrosymmetric, but which exhibit different patterns of hydrogen bonds (Zakaria et al., 2001). Continuing this theme, we have now synthesized and structurally characterized two further adducts with related diamines, the 1:1 adduct with trans-1,2-bis(4-pyridyl)ethene, [Fe(C₁₈H₁₅O)₂]·C₁₂H₁₀N₂, (I), and the 2:1 adduct with 1,6-diaminohexane, 2[Fe(C₁₈H₁₅O)₂]·C₆H₁₆N₂, (II).

Compound (I) consists of finite 1:1 aggregates (Fig. 1); in addition to an intermolecular O—H···O hydrogen bond within the diol (Table 2), there is an O—H···N hydrogen bond linking the molecular components. By contrast with the fully ordered diamine in the analogous 1,2-bis(4-pyridyl)ethane adduct, in (I), the 1,2-bis(4-pyridyl)ethene molecules exhibit orientational disorder over two sets of sites, of a type previously observed in the 1:1 adduct of this diamine with 4,4'-sulfonyldiphenol (Ferguson et al., 1999). The two sets of sites, whose refined site-occupation factors are 0.601 (5) and 0.399 (5), can be most simply envisaged as resulting from a 180° rotation about a line which approximates to the N···N vector, so that the heteroaromatic ring position are similar in the two orientations, but the two central C═C bonds are nearly orthogonal. In neither orientation of the diamine does the remote N act as a hydrogen-bond acceptor.

In compound (II), the 1,6-diaminohexane component lies across a centre of inversion in space group P1, selected for the sake of convenience as that at (1/2, 1/2, 1/2), while the ferrocenediol lies in a general position. There is the usual intramolecular O—H···O hydrogen bond within the ferrocenediol, and the free hydroxyl group forms an O—H···N hydrogen bond with the amine (Table 4); a centrosymmetric three-molecule diol–diamine–diol aggregate thus results. In addition, the amino N1 atom at (x, y, z), which is a component of the three-molecule aggregate centred at (1/2, 1/2, 1/2), acts as a hydrogen-bond donor, via H1A, to O1 at (2 - x, 1 - y, 1 - z), which is a component of the aggregate centred at (1.5, 1/2, 1/2); N1 at (2 - x, 1 - y, 1 - z), in turn, acts as donor to O1 at (x, y, z), producing a centrosymmetric R⁶₆(12) ring centred at (1, 1/2, 1/2). The symmetry-related N1 atom in the aggregate centred at (1/2, 1/2, 1/2) is at (1 - x, 1 - y, 1 - z), and this acts as a hydrogen-bond donor to O1 at (-1 + x, y, z), part of the aggregate centred at (-0.5, 1/2, 1/2). Propagation of this N—H···O hydrogen bond thus generates a C³₃(13)[R⁶₆(12)] chain of rings running parallel to the [100] direction; in this chain, the R⁶₆(12) rings are centred at (n, 1/2, 1/2) (n = zero or integer), while the diamines linking the R⁶₆(12) rings are centred at (n + 1/2, 1/2, 1/2) (n = zero or integer) (Fig. 3). The second H atom of the amino group, H1B, plays no role in the hydrogen bonding.

The pairwise linking of the ferrocenediol molecules into centrosymmetric R⁶₆(12) rings by pairs of X—H units, which can act as both donors and acceptors of hydrogen bonds, observed here for X = N, has also been observed in the finite 1:1 adduct formed between the ferrocenediol and methanol, when X = O (Ferguson et al., 1993). The overall ribbon-like structure of (II) has the hydrogen-bonded rings along the centre of the ribbon, with the ferrocenyl and phenyl units on the periphery. This arrangement effectively precludes the formation of any hydrogen bonds, hard or soft, between adjacent chains, and thus possibly accounts for the non-participation in the hydrogen bonding of H1B. In much the same way, in the finite zero-dimensional aggregates formed in the adduct of the ferrocenediol with 1,2-diaminoethane, the polar hydrogen-bonded core of each aggregate is prevented by the lipophilic organic substituents from interaction with the polar cores of adjacent aggregates.

In compound (I), both components of the amine are significantly non-planar (Table 1), and in compound (II), the terminal N—C—C—C fragment of the amine does not adopt the trans-planar conformation observed for the C—C–C—-C fragments (Table 3). The bond lengths and angles show no unexpected features.

S2. Experimental

For each adduct, equimolar quantities of the ferrocenediol and the appropriate diamine were separately dissolved in methanol. The component solutions were mixed and the mixtures were set aside to crystallize, producing analytically pure (I) and (II). Analyses, compound (I): found C 78.7, H 5.3, N 3.7%; C₄₈H₄₀FeN₂O₂ requires C 78.7, H 5.5, N 3.8%; compound (II): found C 76.4, H 6.4, N 2.3%; C₇₈H₇₆Fe₂N₂O₄ requires C 77.0, H 6.3, N 2.3%. Crystals suitable for single-crystal X-ray diffraction were selected directly from the analytical samples.

S3. Refinement

Compounds (I) and (II) both crystallize in the triclinic system; for each, space group P1 was assumed and subsequently confirmed by the analysis. In compound (I), the amine component is disordered over two sets of sites; the minor component was refined with a common isotropic displacement parameter for all the C and N atoms. All H atoms were treated as riding, with C—H = 0.95–0.99 Å, N—H = 0.91 Å and O—H = 0.84 Å.

Computing details

For both compounds, data collection: KappaCCD Server Software (Nonius, 1997); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2001); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997) and PRPKAPPA (Ferguson, 1999).

Figures

	Fig. 1. The molecular aggregate in (I), showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 30% probability level. For the sake of clarity, only the major orientation of the diamine is shown.
	Fig. 2. The molecular components of (II), showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 30% probability level.
	Fig. 3. Part of the crystal structure of (II) showing the formation of a C^33(13)[R^66(12)] chain of rings along [100]. For the sake of clarity, H atoms bonded to C atoms have been omitted. Atoms marked with an asterisk (*) or hash (#) are at the symmetry positions (2 - x, 1 - y, 1 - z) and (1 - x, 1 - y, 1 - z), respectively.

(I) Ferrocene-1,1'-diylbis(diphenylmethanol)–1,2-bis(4'-pyridyl)ethene (1/1)

Crystal data

[Fe(C18H15O)2]·C12H10N2	Z = 2
Mr = 732.67	F(000) = 768
Triclinic, P1	Dx = 1.332 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.6393 (4) Å	Cell parameters from 6061 reflections
b = 11.4219 (5) Å	θ = 2.6–25.0°
c = 17.7338 (10) Å	µ = 0.46 mm^−1
α = 76.7680 (18)°	T = 150 K
β = 87.4580 (17)°	Block, orange
γ = 74.064 (3)°	0.23 × 0.16 × 0.14 mm
V = 1827.24 (15) Å^3

Data collection

KappaCCD diffractometer	6460 independent reflections
Radiation source: fine-focus sealed X-ray tube	4709 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.060
ϕ scans, and ω scans with κ offsets	θmax = 25.0°, θmin = 2.6°
Absorption correction: multi-scan (DENZO-SMN; Otwinowski & Minor, 1997)	h = 0→11
Tmin = 0.902, Tmax = 0.939	k = −12→13
16969 measured reflections	l = −20→21

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)] = 0.050	H-atom parameters constrained
wR(F^2) = 0.125	w = 1/[σ^2(Fo^2) + (0.0328P)^2 + 1.2945P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
6460 reflections	Δρmax = 0.55 e Å^−3
526 parameters	Δρmin = −0.48 e Å^−3
64 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0044 (10)

Special details

Experimental. The program DENZO-SMN (Otwinowski & Minor, 1997) uses a scaling algorithm] Fox, G·C. & Holmes, K·C. (1966). Acta Cryst. 20, 886–891] which effectively corrects for absorption effects. High redundancy data were used in the scaling program hence the 'multi-scan' code word was used. No transmission coefficients are available from the program (only scale factors for each frame). The scale factors in the experimental table are calculated from the 'size' command in the SHELXL97 input file.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.58624 (4)	0.72258 (4)	0.81709 (2)	0.02481 (15)
O1	0.5773 (2)	0.4707 (2)	0.73149 (12)	0.0306 (5)
O2	0.3278 (2)	0.66740 (19)	0.69347 (11)	0.0268 (5)
C1	0.7158 (3)	0.4598 (3)	0.76479 (18)	0.0284 (7)
C11	0.6947 (3)	0.5387 (3)	0.82439 (17)	0.0265 (7)
C12	0.5780 (3)	0.5494 (3)	0.87751 (17)	0.0284 (7)
C13	0.5986 (3)	0.6217 (3)	0.92872 (18)	0.0312 (7)
C14	0.7287 (3)	0.6560 (3)	0.90870 (17)	0.0302 (7)
C15	0.7882 (3)	0.6049 (3)	0.84492 (17)	0.0285 (7)
C2	0.2741 (3)	0.7655 (3)	0.73402 (16)	0.0234 (6)
C21	0.4007 (3)	0.8128 (3)	0.75196 (17)	0.0240 (7)
C22	0.4134 (3)	0.8753 (3)	0.81122 (18)	0.0275 (7)
C23	0.5449 (3)	0.9119 (3)	0.80049 (19)	0.0307 (7)
C24	0.6126 (3)	0.8723 (3)	0.73557 (18)	0.0314 (7)
C25	0.5257 (3)	0.8115 (3)	0.70495 (17)	0.0274 (7)
C31	0.7682 (3)	0.3196 (3)	0.80226 (19)	0.0296 (7)
C32	0.7704 (3)	0.2725 (3)	0.8817 (2)	0.0357 (8)
C33	0.7966 (3)	0.1445 (3)	0.9128 (2)	0.0395 (8)
C34	0.8236 (3)	0.0621 (3)	0.8644 (2)	0.0380 (8)
C35	0.8293 (3)	0.1063 (3)	0.7853 (2)	0.0397 (8)
C36	0.8018 (3)	0.2339 (3)	0.7548 (2)	0.0350 (8)
C41	0.8173 (3)	0.4988 (3)	0.70036 (18)	0.0298 (7)
C42	0.7654 (3)	0.5625 (3)	0.62633 (19)	0.0345 (8)
C43	0.8581 (4)	0.5985 (3)	0.5686 (2)	0.0428 (9)
C44	1.0041 (4)	0.5698 (3)	0.5850 (2)	0.0454 (9)
C45	1.0576 (4)	0.5061 (3)	0.6580 (2)	0.0424 (9)
C46	0.9654 (3)	0.4701 (3)	0.7156 (2)	0.0352 (8)
C51	0.1590 (3)	0.8709 (3)	0.68255 (16)	0.0254 (7)
C52	0.1677 (3)	0.9924 (3)	0.66032 (19)	0.0359 (8)
C53	0.0621 (4)	1.0847 (3)	0.6122 (2)	0.0446 (9)
C54	−0.0529 (3)	1.0549 (3)	0.58558 (19)	0.0409 (9)
C55	−0.0630 (3)	0.9329 (3)	0.60755 (18)	0.0366 (8)
C56	0.0408 (3)	0.8416 (3)	0.65594 (17)	0.0309 (7)
C61	0.2069 (3)	0.7107 (3)	0.80876 (16)	0.0232 (6)
C62	0.2243 (3)	0.5828 (3)	0.83339 (17)	0.0266 (7)
C63	0.1710 (3)	0.5339 (3)	0.90432 (18)	0.0311 (7)
C64	0.0995 (3)	0.6124 (3)	0.95085 (18)	0.0329 (8)
C65	0.0752 (3)	0.7401 (3)	0.92526 (17)	0.0307 (7)
C66	0.1271 (3)	0.7898 (3)	0.85407 (17)	0.0283 (7)
N71	0.3676 (7)	0.7351 (6)	0.53449 (17)	0.0402 (16)	0.601 (5)
C72	0.4124 (5)	0.8394 (5)	0.5108 (3)	0.0446 (17)	0.601 (5)
C73	0.4835 (6)	0.8597 (5)	0.4412 (2)	0.0390 (16)	0.601 (5)
C74	0.5088 (8)	0.7760 (5)	0.3929 (4)	0.0359 (17)	0.601 (5)
C75	0.4566 (7)	0.6713 (6)	0.4150 (3)	0.0359 (16)	0.601 (5)
C76	0.3889 (10)	0.6565 (8)	0.4861 (3)	0.0307 (15)	0.601 (5)
C77	0.5887 (5)	0.8000 (4)	0.31690 (19)	0.0370 (15)	0.601 (5)
N81	0.7652 (5)	0.8689 (6)	0.0404 (3)	0.0402 (14)	0.601 (5)
C82	0.6355 (6)	0.8445 (7)	0.0431 (3)	0.0438 (19)	0.601 (5)
C83	0.5804 (7)	0.7959 (7)	0.11334 (15)	0.0354 (15)	0.601 (5)
C84	0.6463 (4)	0.7841 (6)	0.1839 (2)	0.0309 (14)	0.601 (5)
C85	0.7778 (4)	0.8131 (5)	0.1786 (2)	0.0251 (13)	0.601 (5)
C86	0.8357 (6)	0.8535 (7)	0.10747 (18)	0.0359 (15)	0.601 (5)
C87	0.5802 (4)	0.7417 (4)	0.26059 (15)	0.0331 (14)	0.601 (5)
N71A	0.4009 (11)	0.7434 (11)	0.5397 (2)	0.0297 (10)*	0.399 (5)
C72A	0.4710 (8)	0.8256 (8)	0.5011 (4)	0.0297 (10)*	0.399 (5)
C73A	0.5226 (10)	0.8304 (9)	0.4264 (4)	0.0297 (10)*	0.399 (5)
C74A	0.4971 (15)	0.7452 (12)	0.3876 (8)	0.0297 (10)*	0.399 (5)
C75A	0.4243 (14)	0.6614 (14)	0.4280 (6)	0.0297 (10)*	0.399 (5)
C76A	0.3781 (19)	0.6581 (15)	0.5036 (6)	0.0297 (10)*	0.399 (5)
C77A	0.5395 (7)	0.7481 (7)	0.3036 (3)	0.0297 (10)*	0.399 (5)
N81A	0.7340 (10)	0.8570 (10)	0.0263 (6)	0.0297 (10)*	0.399 (5)
C82A	0.6172 (12)	0.8216 (10)	0.0569 (5)	0.0297 (10)*	0.399 (5)
C83A	0.5900 (13)	0.7940 (12)	0.1357 (4)	0.0297 (10)*	0.399 (5)
C84A	0.6884 (9)	0.8008 (12)	0.1884 (6)	0.0297 (10)*	0.399 (5)
C85A	0.8115 (10)	0.8345 (11)	0.1590 (4)	0.0297 (10)*	0.399 (5)
C86A	0.8251 (12)	0.8656 (12)	0.0791 (4)	0.0297 (10)*	0.399 (5)
C87A	0.6540 (7)	0.7869 (7)	0.2746 (3)	0.0297 (10)*	0.399 (5)
H1	0.5248	0.5442	0.7270	0.046*
H2	0.3342	0.6987	0.6462	0.040*
H12	0.4996	0.5137	0.8782	0.034*
H13	0.5365	0.6436	0.9694	0.037*
H14	0.7688	0.7047	0.9337	0.036*
H15	0.8754	0.6132	0.8200	0.034*
H22	0.3461	0.8901	0.8511	0.033*
H23	0.5799	0.9553	0.8318	0.037*
H24	0.7019	0.8843	0.7154	0.038*
H25	0.5467	0.7760	0.6609	0.033*
H32	0.7537	0.3283	0.9156	0.043*
H33	0.7960	0.1140	0.9673	0.047*
H34	0.8382	−0.0248	0.8855	0.046*
H35	0.8520	0.0497	0.7520	0.048*
H36	0.8059	0.2636	0.7004	0.042*
H42	0.6652	0.5818	0.6148	0.041*
H43	0.8212	0.6426	0.5182	0.051*
H44	1.0676	0.5942	0.5458	0.055*
H45	1.1580	0.4866	0.6691	0.051*
H46	1.0033	0.4256	0.7657	0.042*
H52	0.2470	1.0138	0.6780	0.043*
H53	0.0696	1.1680	0.5979	0.054*
H54	−0.1246	1.1172	0.5525	0.049*
H55	−0.1420	0.9118	0.5892	0.044*
H56	0.0318	0.7587	0.6711	0.037*
H62	0.2731	0.5284	0.8016	0.032*
H63	0.1838	0.4463	0.9208	0.037*
H64	0.0671	0.5787	1.0003	0.039*
H65	0.0228	0.7943	0.9564	0.037*
H66	0.1083	0.8778	0.8363	0.034*
H72	0.3953	0.8993	0.5419	0.053*	0.601 (5)
H73	0.5157	0.9330	0.4261	0.047*	0.601 (5)
H75	0.4666	0.6130	0.3832	0.043*	0.601 (5)
H76	0.3545	0.5844	0.5020	0.037*	0.601 (5)
H77	0.6456	0.8575	0.3095	0.044*	0.601 (5)
H82	0.5815	0.8607	−0.0034	0.053*	0.601 (5)
H83	0.4949	0.7698	0.1132	0.042*	0.601 (5)
H85	0.8293	0.8052	0.2248	0.030*	0.601 (5)
H86	0.9269	0.8708	0.1060	0.043*	0.601 (5)
H87	0.5344	0.6761	0.2685	0.040*	0.601 (5)
H72A	0.4864	0.8851	0.5272	0.036*	0.399 (5)
H73A	0.5732	0.8895	0.4027	0.036*	0.399 (5)
H75A	0.4049	0.6029	0.4024	0.036*	0.399 (5)
H76A	0.3315	0.5972	0.5294	0.036*	0.399 (5)
H77A	0.4837	0.7221	0.2711	0.036*	0.399 (5)
H82A	0.5488	0.8151	0.0222	0.036*	0.399 (5)
H83A	0.5049	0.7706	0.1534	0.036*	0.399 (5)
H85A	0.8845	0.8362	0.1927	0.036*	0.399 (5)
H86A	0.9055	0.8956	0.0600	0.036*	0.399 (5)
H87A	0.7148	0.8060	0.3081	0.036*	0.399 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0211 (2)	0.0260 (3)	0.0252 (3)	−0.00347 (17)	0.00008 (17)	−0.00507 (19)
O1	0.0255 (11)	0.0264 (12)	0.0386 (13)	−0.0024 (9)	−0.0046 (9)	−0.0096 (11)
O2	0.0272 (11)	0.0287 (12)	0.0231 (11)	−0.0050 (9)	0.0031 (9)	−0.0067 (9)
C1	0.0222 (15)	0.0264 (17)	0.0346 (18)	−0.0021 (12)	−0.0020 (13)	−0.0079 (14)
C11	0.0238 (15)	0.0230 (17)	0.0271 (16)	−0.0006 (12)	−0.0025 (12)	−0.0008 (13)
C12	0.0250 (16)	0.0262 (17)	0.0303 (17)	−0.0043 (13)	−0.0030 (13)	−0.0014 (14)
C13	0.0285 (17)	0.0328 (19)	0.0271 (17)	−0.0008 (14)	−0.0016 (13)	−0.0053 (15)
C14	0.0241 (16)	0.0335 (19)	0.0308 (18)	−0.0041 (13)	−0.0051 (13)	−0.0064 (15)
C15	0.0235 (15)	0.0311 (18)	0.0279 (17)	−0.0037 (13)	−0.0027 (13)	−0.0046 (14)
C2	0.0216 (14)	0.0227 (16)	0.0232 (16)	−0.0021 (12)	0.0005 (12)	−0.0045 (13)
C21	0.0213 (15)	0.0206 (16)	0.0261 (16)	−0.0019 (12)	0.0002 (12)	−0.0019 (13)
C22	0.0247 (15)	0.0257 (17)	0.0294 (17)	−0.0027 (13)	0.0020 (13)	−0.0063 (14)
C23	0.0277 (16)	0.0256 (18)	0.0385 (19)	−0.0059 (13)	−0.0021 (14)	−0.0075 (15)
C24	0.0239 (16)	0.0307 (18)	0.0368 (19)	−0.0080 (13)	−0.0003 (14)	−0.0012 (15)
C25	0.0231 (15)	0.0293 (18)	0.0246 (16)	−0.0021 (13)	0.0019 (12)	−0.0022 (14)
C31	0.0206 (15)	0.0253 (17)	0.0395 (19)	−0.0016 (12)	−0.0017 (13)	−0.0055 (15)
C32	0.0320 (17)	0.0283 (19)	0.043 (2)	−0.0001 (14)	−0.0064 (15)	−0.0086 (16)
C33	0.0340 (18)	0.033 (2)	0.043 (2)	−0.0027 (15)	−0.0057 (15)	0.0017 (17)
C34	0.0259 (17)	0.0259 (19)	0.057 (2)	−0.0020 (14)	−0.0038 (15)	−0.0051 (17)
C35	0.0313 (18)	0.031 (2)	0.056 (2)	−0.0032 (14)	0.0010 (16)	−0.0154 (18)
C36	0.0305 (17)	0.0293 (19)	0.042 (2)	−0.0041 (14)	−0.0019 (14)	−0.0066 (16)
C41	0.0306 (17)	0.0243 (17)	0.0344 (18)	−0.0029 (13)	0.0020 (14)	−0.0123 (15)
C42	0.0352 (18)	0.0335 (19)	0.0367 (19)	−0.0061 (14)	0.0036 (15)	−0.0160 (16)
C43	0.052 (2)	0.042 (2)	0.035 (2)	−0.0144 (17)	0.0102 (16)	−0.0103 (17)
C44	0.049 (2)	0.047 (2)	0.045 (2)	−0.0171 (18)	0.0199 (18)	−0.0214 (19)
C45	0.0318 (18)	0.042 (2)	0.057 (2)	−0.0089 (16)	0.0106 (17)	−0.0226 (19)
C46	0.0309 (17)	0.0333 (19)	0.042 (2)	−0.0051 (14)	0.0042 (15)	−0.0137 (16)
C51	0.0239 (15)	0.0292 (18)	0.0197 (15)	−0.0025 (13)	0.0012 (12)	−0.0042 (13)
C52	0.0331 (18)	0.033 (2)	0.0383 (19)	−0.0090 (14)	−0.0051 (15)	−0.0010 (16)
C53	0.044 (2)	0.032 (2)	0.047 (2)	−0.0045 (16)	−0.0053 (17)	0.0064 (17)
C54	0.0340 (19)	0.046 (2)	0.0294 (19)	0.0043 (16)	−0.0034 (15)	0.0009 (17)
C55	0.0273 (17)	0.050 (2)	0.0281 (18)	−0.0009 (15)	−0.0062 (13)	−0.0114 (16)
C56	0.0291 (16)	0.0331 (19)	0.0290 (17)	−0.0049 (14)	0.0003 (13)	−0.0080 (15)
C61	0.0178 (14)	0.0286 (17)	0.0219 (15)	−0.0059 (12)	−0.0016 (12)	−0.0032 (13)
C62	0.0217 (15)	0.0303 (18)	0.0261 (16)	−0.0060 (13)	−0.0012 (12)	−0.0036 (14)
C63	0.0240 (15)	0.0338 (19)	0.0318 (18)	−0.0104 (14)	−0.0026 (13)	0.0036 (15)
C64	0.0234 (16)	0.047 (2)	0.0248 (17)	−0.0096 (14)	−0.0013 (13)	−0.0007 (16)
C65	0.0210 (15)	0.040 (2)	0.0257 (17)	−0.0027 (13)	0.0026 (12)	−0.0051 (15)
C66	0.0232 (15)	0.0296 (18)	0.0283 (17)	−0.0034 (13)	−0.0007 (13)	−0.0034 (14)
N71	0.046 (4)	0.037 (3)	0.036 (3)	−0.009 (3)	−0.007 (2)	−0.008 (2)
C72	0.035 (4)	0.055 (4)	0.037 (3)	−0.005 (3)	0.001 (3)	−0.007 (3)
C73	0.046 (4)	0.028 (4)	0.045 (4)	−0.009 (3)	−0.001 (3)	−0.011 (3)
C74	0.038 (3)	0.032 (5)	0.034 (4)	−0.012 (3)	−0.006 (3)	0.005 (3)
C75	0.032 (5)	0.033 (4)	0.039 (4)	−0.002 (3)	−0.001 (3)	−0.009 (3)
C76	0.037 (3)	0.036 (3)	0.018 (4)	−0.007 (3)	0.003 (3)	−0.007 (3)
C77	0.035 (3)	0.038 (4)	0.040 (4)	−0.011 (3)	0.002 (3)	−0.011 (3)
N81	0.032 (3)	0.061 (4)	0.032 (3)	−0.016 (3)	−0.002 (3)	−0.014 (3)
C82	0.044 (4)	0.076 (6)	0.028 (4)	−0.040 (4)	0.023 (3)	−0.019 (4)
C83	0.031 (3)	0.043 (4)	0.028 (4)	−0.003 (3)	−0.005 (3)	−0.008 (4)
C84	0.020 (3)	0.031 (4)	0.039 (4)	−0.002 (3)	0.008 (3)	−0.010 (3)
C85	0.014 (3)	0.033 (3)	0.019 (3)	0.000 (2)	0.008 (2)	0.005 (2)
C86	0.034 (3)	0.042 (4)	0.024 (3)	−0.007 (3)	−0.001 (3)	0.003 (4)
C87	0.030 (3)	0.035 (3)	0.034 (3)	−0.006 (2)	0.010 (2)	−0.013 (3)

Geometric parameters (Å, º)

Fe1—C24	2.038 (3)	C54—C55	1.387 (5)
Fe1—C14	2.040 (3)	C54—H54	0.95
Fe1—C13	2.040 (3)	C55—C56	1.385 (4)
Fe1—C22	2.041 (3)	C55—H55	0.95
Fe1—C23	2.041 (3)	C56—H56	0.95
Fe1—C12	2.044 (3)	C61—C62	1.390 (4)
Fe1—C25	2.044 (3)	C61—C66	1.396 (4)
Fe1—C15	2.046 (3)	C62—C63	1.392 (4)
Fe1—C11	2.050 (3)	C62—H62	0.95
Fe1—C21	2.054 (3)	C63—C64	1.382 (4)
O1—C1	1.447 (3)	C63—H63	0.95
O1—H1	0.84	C64—C65	1.381 (5)
O2—C2	1.435 (3)	C64—H64	0.95
O2—H2	0.84	C65—C66	1.392 (4)
C1—C11	1.512 (4)	C65—H65	0.95
C1—C31	1.536 (4)	C66—H66	0.95
C1—C41	1.539 (4)	N71—C72	1.3492 (10)
C11—C15	1.431 (4)	N71—C76	1.3496 (10)
C11—C12	1.432 (4)	C72—C73	1.3882 (10)
C12—C13	1.413 (4)	C72—H72	0.95
C12—H12	0.95	C73—C74	1.3917 (10)
C13—C14	1.420 (4)	C73—H73	0.95
C13—H13	0.95	C74—C75	1.3911 (10)
C14—C15	1.417 (4)	C74—C77	1.529 (5)
C14—H14	0.95	C75—C76	1.3895 (10)
C15—H15	0.95	C75—H75	0.95
C2—C61	1.528 (4)	C76—H76	0.95
C2—C21	1.535 (4)	C77—C87	1.3376 (10)
C2—C51	1.538 (4)	C77—H77	0.95
C21—C22	1.426 (4)	N81—C86	1.3493 (10)
C21—C25	1.433 (4)	N81—C82	1.3497 (10)
C22—C23	1.431 (4)	C82—C83	1.3887 (10)
C22—H22	0.95	C82—H82	0.95
C23—C24	1.402 (4)	C83—C84	1.3909 (10)
C23—H23	0.95	C83—H83	0.95
C24—C25	1.419 (4)	C84—C85	1.3899 (10)
C24—H24	0.95	C84—C87	1.511 (4)
C25—H25	0.95	C85—C86	1.3890 (10)
C31—C32	1.388 (4)	C85—H85	0.95
C31—C36	1.396 (4)	C86—H86	0.95
C32—C33	1.394 (5)	C87—H87	0.95
C32—H32	0.95	N71A—C72A	1.3496 (10)
C33—C34	1.380 (5)	N71A—C76A	1.3498 (10)
C33—H33	0.95	C72A—C73A	1.3896 (10)
C34—C35	1.382 (5)	C72A—H72A	0.95
C34—H34	0.95	C73A—C74A	1.3907 (10)
C35—C36	1.387 (5)	C73A—H73A	0.95
C35—H35	0.95	C74A—C75A	1.3907 (10)
C36—H36	0.95	C74A—C77A	1.522 (10)
C41—C42	1.387 (4)	C75A—C76A	1.3896 (10)
C41—C46	1.398 (4)	C75A—H75A	0.95
C42—C43	1.395 (5)	C76A—H76A	0.95
C42—H42	0.95	C77A—C87A	1.3390 (10)
C43—C44	1.382 (5)	C77A—H77A	0.95
C43—H43	0.95	N81A—C86A	1.3493 (10)
C44—C45	1.376 (5)	N81A—C82A	1.3495 (10)
C44—H44	0.95	C82A—C83A	1.3896 (10)
C45—C46	1.389 (5)	C82A—H82A	0.95
C45—H45	0.95	C83A—C84A	1.3904 (10)
C46—H46	0.95	C83A—H83A	0.95
C51—C52	1.377 (4)	C84A—C85A	1.3900 (10)
C51—C56	1.401 (4)	C84A—C87A	1.531 (8)
C52—C53	1.397 (4)	C85A—C86A	1.3894 (10)
C52—H52	0.95	C85A—H85A	0.95
C53—C54	1.376 (5)	C86A—H86A	0.95
C53—H53	0.95	C87A—H87A	0.95
C1—O1—H1	109.5	C55—C56—H56	119.9
C2—O2—H2	109.5	C51—C56—H56	119.9
O1—C1—C11	109.4 (2)	C62—C61—C66	118.8 (3)
O1—C1—C31	102.4 (2)	C62—C61—C2	121.4 (3)
C11—C1—C31	111.8 (2)	C66—C61—C2	119.7 (3)
O1—C1—C41	109.9 (2)	C61—C62—C63	120.5 (3)
C11—C1—C41	111.7 (2)	C61—C62—H62	119.7
C31—C1—C41	111.3 (2)	C63—C62—H62	119.7
C15—C11—C12	106.7 (3)	C64—C63—C62	120.1 (3)
C15—C11—C1	129.0 (3)	C64—C63—H63	119.9
C12—C11—C1	124.0 (3)	C62—C63—H63	119.9
C13—C12—C11	108.7 (3)	C65—C64—C63	119.8 (3)
C13—C12—H12	125.6	C65—C64—H64	120.1
C11—C12—H12	125.6	C63—C64—H64	120.1
C12—C13—C14	107.9 (3)	C64—C65—C66	120.3 (3)
C12—C13—H13	126.0	C64—C65—H65	119.8
C14—C13—H13	126.0	C66—C65—H65	119.8
C15—C14—C13	108.1 (3)	C65—C66—C61	120.2 (3)
C15—C14—H14	125.9	C65—C66—H66	119.9
C13—C14—H14	125.9	C61—C66—H66	119.9
C14—C15—C11	108.5 (3)	C72—N71—C76	117.0 (4)
C14—C15—H15	125.8	N71—C72—C73	120.4 (5)
C11—C15—H15	125.8	N71—C72—H72	119.8
O2—C2—C61	107.6 (2)	C73—C72—H72	119.8
O2—C2—C21	108.6 (2)	C72—C73—C74	122.0 (6)
C61—C2—C21	110.8 (2)	C72—C73—H73	119.0
O2—C2—C51	108.6 (2)	C74—C73—H73	119.0
C61—C2—C51	110.2 (2)	C75—C74—C73	117.9 (7)
C21—C2—C51	111.0 (2)	C75—C74—C77	121.1 (3)
C22—C21—C25	106.8 (3)	C73—C74—C77	120.9 (3)
C22—C21—C2	128.6 (3)	C76—C75—C74	116.6 (7)
C25—C21—C2	124.3 (3)	C76—C75—H75	121.7
C21—C22—C23	108.4 (3)	C74—C75—H75	121.7
C21—C22—H22	125.8	N71—C76—C75	126.0 (7)
C23—C22—H22	125.8	N71—C76—H76	117.0
C24—C23—C22	107.8 (3)	C75—C76—H76	117.0
C24—C23—H23	126.1	C87—C77—C74	121.4 (3)
C22—C23—H23	126.1	C87—C77—H77	119.3
C23—C24—C25	108.7 (3)	C74—C77—H77	119.3
C23—C24—H24	125.7	C86—N81—C82	118.8 (6)
C25—C24—H24	125.7	N81—C82—C83	120.7 (6)
C24—C25—C21	108.2 (3)	N81—C82—H82	119.7
C24—C25—H25	125.9	C83—C82—H82	119.7
C21—C25—H25	125.9	C82—C83—C84	122.1 (6)
C32—C31—C36	117.6 (3)	C82—C83—H83	119.0
C32—C31—C1	122.9 (3)	C84—C83—H83	119.0
C36—C31—C1	119.1 (3)	C85—C84—C83	115.1 (5)
C31—C32—C33	121.1 (3)	C85—C84—C87	122.6 (3)
C31—C32—H32	119.5	C83—C84—C87	122.3 (3)
C33—C32—H32	119.5	C86—C85—C84	121.6 (5)
C34—C33—C32	120.1 (3)	C86—C85—H85	119.2
C34—C33—H33	119.9	C84—C85—H85	119.2
C32—C33—H33	119.9	N81—C86—C85	121.4 (5)
C33—C34—C35	119.8 (3)	N81—C86—H86	119.3
C33—C34—H34	120.1	C85—C86—H86	119.3
C35—C34—H34	120.1	C77—C87—C84	117.3 (3)
C34—C35—C36	119.7 (3)	C77—C87—H87	121.3
C34—C35—H35	120.2	C84—C87—H87	121.3
C36—C35—H35	120.2	C72A—N71A—C76A	118.1 (7)
C35—C36—C31	121.6 (3)	N71A—C72A—C73A	125.4 (8)
C35—C36—H36	119.2	N71A—C72A—H72A	117.3
C31—C36—H36	119.2	C73A—C72A—H72A	117.3
C42—C41—C46	118.4 (3)	C72A—C73A—C74A	117.3 (11)
C42—C41—C1	121.4 (3)	C72A—C73A—H73A	121.4
C46—C41—C1	120.2 (3)	C74A—C73A—H73A	121.4
C41—C42—C43	120.9 (3)	C75A—C74A—C73A	116.6 (14)
C41—C42—H42	119.5	C75A—C74A—C77A	121.6 (7)
C43—C42—H42	119.5	C73A—C74A—C77A	121.7 (7)
C44—C43—C42	119.7 (3)	C76A—C75A—C74A	123.9 (16)
C44—C43—H43	120.1	C76A—C75A—H75A	118.0
C42—C43—H43	120.1	C74A—C75A—H75A	118.0
C45—C44—C43	120.1 (3)	N71A—C76A—C75A	118.6 (13)
C45—C44—H44	119.9	N71A—C76A—H76A	120.7
C43—C44—H44	119.9	C75A—C76A—H76A	120.7
C44—C45—C46	120.2 (3)	C87A—C77A—C74A	121.1 (5)
C44—C45—H45	119.9	C87A—C77A—H77A	119.5
C46—C45—H45	119.9	C74A—C77A—H77A	119.5
C45—C46—C41	120.6 (3)	C86A—N81A—C82A	114.2 (12)
C45—C46—H46	119.7	N81A—C82A—C83A	124.6 (12)
C41—C46—H46	119.7	N81A—C82A—H82A	117.7
C52—C51—C56	118.4 (3)	C83A—C82A—H82A	117.7
C52—C51—C2	123.2 (3)	C82A—C83A—C84A	119.5 (12)
C56—C51—C2	118.4 (3)	C82A—C83A—H83A	120.3
C51—C52—C53	121.3 (3)	C84A—C83A—H83A	120.3
C51—C52—H52	119.4	C85A—C84A—C83A	117.5 (11)
C53—C52—H52	119.4	C85A—C84A—C87A	121.0 (5)
C54—C53—C52	120.0 (3)	C83A—C84A—C87A	121.1 (6)
C54—C53—H53	120.0	C86A—C85A—C84A	118.3 (10)
C52—C53—H53	120.0	C86A—C85A—H85A	120.8
C53—C54—C55	119.3 (3)	C84A—C85A—H85A	120.8
C53—C54—H54	120.4	N81A—C86A—C85A	125.7 (11)
C55—C54—H54	120.4	N81A—C86A—H86A	117.1
C56—C55—C54	120.7 (3)	C85A—C86A—H86A	117.1
C56—C55—H55	119.6	C77A—C87A—C84A	120.9 (5)
C54—C55—H55	119.6	C77A—C87A—H87A	119.5
C55—C56—C51	120.3 (3)	C84A—C87A—H87A	119.5
O1—C1—C11—C15	−147.2 (3)	C51—C52—C53—C54	−0.6 (5)
C31—C1—C11—C15	100.1 (3)	C52—C53—C54—C55	0.6 (5)
C41—C1—C11—C15	−25.3 (4)	C53—C54—C55—C56	0.2 (5)
O1—C1—C11—C12	39.6 (4)	C54—C55—C56—C51	−0.9 (5)
C31—C1—C11—C12	−73.1 (3)	C52—C51—C56—C55	0.9 (4)
C41—C1—C11—C12	161.5 (3)	C2—C51—C56—C55	−178.0 (3)
C15—C11—C12—C13	0.7 (3)	O2—C2—C61—C62	10.1 (3)
C1—C11—C12—C13	175.1 (3)	C21—C2—C61—C62	−108.5 (3)
C11—C12—C13—C14	−0.5 (3)	C51—C2—C61—C62	128.3 (3)
C12—C13—C14—C15	0.1 (3)	O2—C2—C61—C66	−170.6 (2)
C13—C14—C15—C11	0.3 (3)	C21—C2—C61—C66	70.9 (3)
C12—C11—C15—C14	−0.6 (3)	C51—C2—C61—C66	−52.3 (3)
C1—C11—C15—C14	−174.7 (3)	C66—C61—C62—C63	−4.0 (4)
O2—C2—C21—C22	−156.5 (3)	C2—C61—C62—C63	175.4 (2)
C61—C2—C21—C22	−38.6 (4)	C61—C62—C63—C64	0.3 (4)
C51—C2—C21—C22	84.2 (4)	C62—C63—C64—C65	2.9 (4)
O2—C2—C21—C25	30.0 (4)	C63—C64—C65—C66	−2.4 (4)
C61—C2—C21—C25	147.9 (3)	C64—C65—C66—C61	−1.4 (4)
C51—C2—C21—C25	−89.3 (3)	C62—C61—C66—C65	4.5 (4)
C25—C21—C22—C23	0.0 (3)	C2—C61—C66—C65	−174.9 (2)
C2—C21—C22—C23	−174.4 (3)	C76—N71—C72—C73	−3.1 (8)
C21—C22—C23—C24	−0.1 (3)	N71—C72—C73—C74	1.2 (8)
C22—C23—C24—C25	0.2 (3)	C72—C73—C74—C75	2.0 (11)
C23—C24—C25—C21	−0.1 (3)	C72—C73—C74—C77	−179.4 (5)
C22—C21—C25—C24	0.1 (3)	C73—C74—C75—C76	−3.0 (12)
C2—C21—C25—C24	174.8 (3)	C77—C74—C75—C76	178.3 (8)
O1—C1—C31—C32	−106.4 (3)	C72—N71—C76—C75	2.0 (12)
C11—C1—C31—C32	10.6 (4)	C74—C75—C76—N71	1.1 (14)
C41—C1—C31—C32	136.2 (3)	C73—C74—C77—C87	−161.5 (6)
O1—C1—C31—C36	67.0 (3)	C75—C74—C77—C87	17.1 (10)
C11—C1—C31—C36	−176.0 (2)	C86—N81—C82—C83	−4.6 (9)
C41—C1—C31—C36	−50.4 (3)	N81—C82—C83—C84	7.8 (9)
C36—C31—C32—C33	−3.8 (4)	C82—C83—C84—C85	−5.9 (9)
C1—C31—C32—C33	169.7 (3)	C82—C83—C84—C87	174.7 (6)
C31—C32—C33—C34	1.2 (5)	C83—C84—C85—C86	1.4 (10)
C32—C33—C34—C35	2.2 (5)	C87—C84—C85—C86	−179.2 (6)
C33—C34—C35—C36	−2.7 (5)	C82—N81—C86—C85	0.2 (10)
C34—C35—C36—C31	0.0 (5)	C84—C85—C86—N81	1.4 (11)
C32—C31—C36—C35	3.2 (4)	C74—C77—C87—C84	172.0 (5)
C1—C31—C36—C35	−170.6 (3)	C83—C84—C87—C77	−139.5 (6)
O1—C1—C41—C42	14.2 (4)	C85—C84—C87—C77	41.2 (8)
C11—C1—C41—C42	−107.4 (3)	C76A—N71A—C72A—C73A	0.0 (13)
C31—C1—C41—C42	126.9 (3)	N71A—C72A—C73A—C74A	1.4 (13)
O1—C1—C41—C46	−165.7 (3)	C72A—C73A—C74A—C75A	−1.1 (19)
C11—C1—C41—C46	72.7 (4)	C72A—C73A—C74A—C77A	175.6 (9)
C31—C1—C41—C46	−52.9 (4)	C73A—C74A—C75A—C76A	−1 (3)
C46—C41—C42—C43	−0.8 (5)	C77A—C74A—C75A—C76A	−177.3 (14)
C1—C41—C42—C43	179.3 (3)	C72A—N71A—C76A—C75A	−2 (2)
C41—C42—C43—C44	0.4 (5)	C74A—C75A—C76A—N71A	2 (3)
C42—C43—C44—C45	−0.1 (5)	C73A—C74A—C77A—C87A	31.1 (18)
C43—C44—C45—C46	0.1 (5)	C75A—C74A—C77A—C87A	−152.3 (13)
C44—C45—C46—C41	−0.5 (5)	C86A—N81A—C82A—C83A	−0.8 (13)
C42—C41—C46—C45	0.8 (5)	N81A—C82A—C83A—C84A	−0.8 (13)
C1—C41—C46—C45	−179.3 (3)	C82A—C83A—C84A—C85A	−0.6 (18)
O2—C2—C51—C52	−122.8 (3)	C82A—C83A—C84A—C87A	172.4 (9)
C61—C2—C51—C52	119.6 (3)	C83A—C84A—C85A—C86A	3 (2)
C21—C2—C51—C52	−3.5 (4)	C87A—C84A—C85A—C86A	−169.6 (11)
O2—C2—C51—C56	56.1 (3)	C82A—N81A—C86A—C85A	4 (2)
C61—C2—C51—C56	−61.5 (3)	C84A—C85A—C86A—N81A	−6 (2)
C21—C2—C51—C56	175.4 (2)	C74A—C77A—C87A—C84A	−174.5 (10)
C56—C51—C52—C53	−0.2 (5)	C83A—C84A—C87A—C77A	10.8 (16)
C2—C51—C52—C53	178.7 (3)	C85A—C84A—C87A—C77A	−176.5 (11)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O2	0.84	2.05	2.787 (3)	147
O2—H2···N71	0.84	1.96	2.786 (4)	168

(II) Ferrocene-1,1'-diylbis(diphenylmethanol)–1,6-diaminohexane

Crystal data

[Fe(C18H15O)2]2·C6H16N2	Z = 1
Mr = 1217.11	F(000) = 642
Triclinic, P1	Dx = 1.307 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.2027 (2) Å	Cell parameters from 6769 reflections
b = 11.7067 (2) Å	θ = 3.0–27.6°
c = 14.6172 (3) Å	µ = 0.52 mm^−1
α = 84.9780 (9)°	T = 150 K
β = 70.2454 (8)°	Block, orange
γ = 70.3612 (8)°	0.40 × 0.30 × 0.28 mm
V = 1546.88 (5) Å^3

Data collection

KappaCCD diffractometer	7106 independent reflections
Radiation source: fine-focus sealed X-ray tube	6398 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
ϕ scans, and ω scans with κ offsets	θmax = 27.6°, θmin = 3.0°
Absorption correction: multi-scan (DENZO-SMN; Otwinowski & Minor, 1997)	h = 0→13
Tmin = 0.818, Tmax = 0.867	k = −13→15
23031 measured reflections	l = −17→19

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)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.082	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0288P)^2 + 0.7055P] where P = (Fo^2 + 2Fc^2)/3
7106 reflections	(Δ/σ)max = 0.002
391 parameters	Δρmax = 0.30 e Å^−3
0 restraints	Δρmin = −0.49 e Å^−3

Special details

Experimental. The program DENZO-SMN (Otwinowski & Minor, 1997) uses a scaling algorithm [Fox, G·C. & Holmes, K·C. (1966). Acta Cryst. 20, 886–891] which effectively corrects for absorption effects. High redundancy data were used in the scaling program hence the 'multi-scan' code word was used. No transmission coefficients are available from the program (only scale factors for each frame). The scale factors in the experimental table are calculated from the 'size' command in the SHELXL97 input file.

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

	x	y	z	Uiso*/Ueq
Fe1	1.102756 (19)	0.603013 (16)	0.118594 (13)	0.01850 (6)
O1	1.22021 (12)	0.38833 (9)	0.28265 (7)	0.0288 (2)
O2	1.07938 (10)	0.61792 (8)	0.37540 (7)	0.02193 (19)
C11	1.23957 (14)	0.42780 (11)	0.11478 (9)	0.0199 (2)
C12	1.32152 (14)	0.50991 (12)	0.09818 (10)	0.0238 (3)
C13	1.30528 (15)	0.57778 (13)	0.01473 (11)	0.0272 (3)
C14	1.21479 (16)	0.53766 (12)	−0.02141 (10)	0.0256 (3)
C15	1.17368 (15)	0.44508 (12)	0.04011 (9)	0.0217 (3)
C16	1.23792 (14)	0.33436 (12)	0.19344 (10)	0.0214 (3)
C21	1.00859 (14)	0.71657 (11)	0.24063 (9)	0.0198 (2)
C22	1.01670 (16)	0.78399 (12)	0.15362 (10)	0.0246 (3)
C23	0.93524 (16)	0.74973 (13)	0.10425 (11)	0.0286 (3)
C24	0.87772 (15)	0.66159 (14)	0.15982 (11)	0.0281 (3)
C25	0.92310 (14)	0.64044 (12)	0.24339 (10)	0.0231 (3)
C26	1.06110 (14)	0.72875 (11)	0.32413 (9)	0.0193 (2)
C31	1.38735 (15)	0.23218 (12)	0.16780 (11)	0.0232 (3)
C32	1.47966 (16)	0.20220 (13)	0.07243 (12)	0.0311 (3)
C33	1.61345 (18)	0.10722 (15)	0.05239 (14)	0.0412 (4)
C34	1.65518 (18)	0.04294 (15)	0.12717 (16)	0.0433 (4)
C35	1.56311 (19)	0.07138 (14)	0.22220 (15)	0.0404 (4)
C36	1.42965 (17)	0.16554 (13)	0.24287 (12)	0.0313 (3)
C41	1.11510 (15)	0.27965 (12)	0.20722 (10)	0.0241 (3)
C42	1.12952 (17)	0.19521 (13)	0.13971 (11)	0.0291 (3)
C43	1.0161 (2)	0.14910 (15)	0.15039 (13)	0.0387 (4)
C44	0.8879 (2)	0.18578 (18)	0.22908 (16)	0.0489 (5)
C45	0.8743 (2)	0.26717 (19)	0.29748 (17)	0.0539 (5)
C46	0.98691 (18)	0.31386 (15)	0.28673 (13)	0.0379 (4)
C51	0.94642 (14)	0.83301 (11)	0.39521 (10)	0.0210 (3)
C52	0.82726 (17)	0.91660 (13)	0.37523 (11)	0.0303 (3)
C53	0.72539 (18)	1.00727 (15)	0.44409 (12)	0.0376 (4)
C54	0.74232 (18)	1.01431 (14)	0.53279 (12)	0.0364 (4)
C55	0.86129 (19)	0.93061 (15)	0.55342 (11)	0.0348 (3)
C56	0.96293 (17)	0.84131 (13)	0.48512 (11)	0.0286 (3)
C61	1.20986 (14)	0.75042 (12)	0.28661 (9)	0.0210 (3)
C62	1.21892 (15)	0.86237 (12)	0.24903 (10)	0.0246 (3)
C63	1.35396 (17)	0.88200 (14)	0.21146 (11)	0.0304 (3)
C64	1.48202 (17)	0.79038 (15)	0.21195 (12)	0.0348 (3)
C65	1.47408 (16)	0.67947 (15)	0.25065 (12)	0.0339 (3)
C66	1.33900 (15)	0.65931 (13)	0.28788 (11)	0.0270 (3)
N1	0.81471 (13)	0.60480 (11)	0.50091 (9)	0.0276 (3)
C2	0.67658 (16)	0.68502 (13)	0.48746 (11)	0.0287 (3)
C3	0.54495 (16)	0.63958 (14)	0.53022 (12)	0.0317 (3)
C4	0.56871 (16)	0.51897 (14)	0.48401 (12)	0.0320 (3)
H1	1.1696	0.4620	0.2854	0.043*
H2	0.9972	0.6174	0.4142	0.033*
H12	1.3773	0.5178	0.1363	0.029*
H13	1.3476	0.6392	−0.0121	0.033*
H14	1.1865	0.5673	−0.0769	0.031*
H15	1.1132	0.4024	0.0328	0.026*
H22	1.0672	0.8414	0.1323	0.029*
H23	0.9221	0.7808	0.0445	0.034*
H24	0.8191	0.6234	0.1440	0.034*
H25	0.9005	0.5850	0.2928	0.028*
H32	1.4517	0.2465	0.0206	0.037*
H33	1.6758	0.0869	−0.0130	0.049*
H34	1.7469	−0.0207	0.1135	0.052*
H35	1.5912	0.0263	0.2737	0.048*
H36	1.3671	0.1845	0.3084	0.038*
H42	1.2178	0.1689	0.0858	0.035*
H43	1.0268	0.0923	0.1035	0.046*
H44	0.8097	0.1553	0.2361	0.059*
H45	0.7871	0.2914	0.3523	0.065*
H46	0.9760	0.3698	0.3343	0.045*
H52	0.8144	0.9124	0.3143	0.036*
H53	0.6440	1.0644	0.4296	0.045*
H54	0.6731	1.0760	0.5794	0.044*
H55	0.8732	0.9345	0.6147	0.042*
H56	1.0448	0.7851	0.4996	0.034*
H62	1.1316	0.9260	0.2491	0.029*
H63	1.3585	0.9584	0.1854	0.036*
H64	1.5745	0.8034	0.1860	0.042*
H65	1.5615	0.6167	0.2518	0.041*
H66	1.3349	0.5830	0.3143	0.032*
H1A	0.8128	0.6161	0.5622	0.041*
H1B	0.8242	0.5261	0.4919	0.041*
H2A	0.6938	0.6962	0.4169	0.034*
H2B	0.6512	0.7655	0.5176	0.034*
H3A	0.4567	0.7013	0.5209	0.038*
H3B	0.5258	0.6298	0.6010	0.038*
H4A	0.6016	0.5255	0.4124	0.038*
H4B	0.6484	0.4549	0.5011	0.038*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01683 (10)	0.01760 (10)	0.01911 (10)	−0.00334 (7)	−0.00503 (7)	−0.00244 (7)
O1	0.0383 (6)	0.0212 (5)	0.0238 (5)	−0.0009 (4)	−0.0143 (4)	−0.0038 (4)
O2	0.0215 (4)	0.0191 (4)	0.0229 (5)	−0.0048 (4)	−0.0064 (4)	0.0015 (4)
C11	0.0167 (6)	0.0180 (6)	0.0204 (6)	−0.0017 (5)	−0.0034 (5)	−0.0037 (5)
C12	0.0161 (6)	0.0224 (6)	0.0291 (7)	−0.0040 (5)	−0.0040 (5)	−0.0043 (5)
C13	0.0223 (6)	0.0235 (7)	0.0278 (7)	−0.0070 (5)	0.0016 (5)	−0.0012 (5)
C14	0.0290 (7)	0.0235 (6)	0.0182 (6)	−0.0047 (5)	−0.0034 (5)	−0.0020 (5)
C15	0.0233 (6)	0.0198 (6)	0.0197 (6)	−0.0043 (5)	−0.0058 (5)	−0.0042 (5)
C16	0.0215 (6)	0.0192 (6)	0.0217 (6)	−0.0033 (5)	−0.0074 (5)	−0.0022 (5)
C21	0.0169 (6)	0.0183 (6)	0.0212 (6)	−0.0014 (5)	−0.0056 (5)	−0.0045 (5)
C22	0.0285 (7)	0.0173 (6)	0.0256 (7)	−0.0016 (5)	−0.0113 (6)	−0.0024 (5)
C23	0.0290 (7)	0.0253 (7)	0.0273 (7)	0.0043 (6)	−0.0152 (6)	−0.0062 (5)
C24	0.0172 (6)	0.0338 (7)	0.0307 (7)	−0.0012 (5)	−0.0083 (6)	−0.0131 (6)
C25	0.0166 (6)	0.0259 (6)	0.0234 (7)	−0.0048 (5)	−0.0029 (5)	−0.0060 (5)
C26	0.0197 (6)	0.0173 (6)	0.0200 (6)	−0.0044 (5)	−0.0068 (5)	−0.0006 (5)
C31	0.0204 (6)	0.0176 (6)	0.0334 (7)	−0.0051 (5)	−0.0113 (6)	−0.0024 (5)
C32	0.0261 (7)	0.0245 (7)	0.0366 (8)	−0.0032 (6)	−0.0071 (6)	−0.0026 (6)
C33	0.0271 (8)	0.0307 (8)	0.0524 (11)	−0.0008 (6)	−0.0027 (7)	−0.0079 (7)
C34	0.0260 (8)	0.0256 (8)	0.0745 (13)	0.0020 (6)	−0.0202 (8)	−0.0063 (8)
C35	0.0381 (9)	0.0271 (8)	0.0630 (12)	−0.0023 (7)	−0.0336 (9)	0.0014 (7)
C36	0.0333 (8)	0.0253 (7)	0.0388 (8)	−0.0052 (6)	−0.0199 (7)	−0.0008 (6)
C41	0.0226 (6)	0.0212 (6)	0.0269 (7)	−0.0063 (5)	−0.0082 (5)	0.0059 (5)
C42	0.0311 (7)	0.0295 (7)	0.0295 (7)	−0.0134 (6)	−0.0112 (6)	0.0051 (6)
C43	0.0460 (10)	0.0366 (8)	0.0461 (10)	−0.0237 (7)	−0.0233 (8)	0.0118 (7)
C44	0.0371 (9)	0.0474 (10)	0.0700 (13)	−0.0274 (8)	−0.0172 (9)	0.0157 (9)
C45	0.0319 (9)	0.0516 (11)	0.0645 (13)	−0.0195 (8)	0.0068 (9)	0.0016 (9)
C46	0.0315 (8)	0.0334 (8)	0.0395 (9)	−0.0115 (7)	0.0012 (7)	−0.0008 (7)
C51	0.0203 (6)	0.0191 (6)	0.0217 (6)	−0.0066 (5)	−0.0034 (5)	−0.0028 (5)
C52	0.0304 (7)	0.0270 (7)	0.0274 (7)	−0.0004 (6)	−0.0097 (6)	−0.0044 (6)
C53	0.0343 (8)	0.0294 (8)	0.0364 (9)	0.0045 (6)	−0.0086 (7)	−0.0073 (6)
C54	0.0376 (8)	0.0280 (7)	0.0313 (8)	−0.0041 (6)	0.0001 (7)	−0.0109 (6)
C55	0.0420 (9)	0.0355 (8)	0.0242 (7)	−0.0103 (7)	−0.0077 (7)	−0.0085 (6)
C56	0.0301 (7)	0.0286 (7)	0.0264 (7)	−0.0066 (6)	−0.0104 (6)	−0.0040 (6)
C61	0.0207 (6)	0.0228 (6)	0.0195 (6)	−0.0064 (5)	−0.0063 (5)	−0.0037 (5)
C62	0.0240 (7)	0.0226 (6)	0.0271 (7)	−0.0067 (5)	−0.0085 (6)	−0.0022 (5)
C63	0.0303 (7)	0.0290 (7)	0.0334 (8)	−0.0142 (6)	−0.0078 (6)	0.0004 (6)
C64	0.0236 (7)	0.0399 (9)	0.0410 (9)	−0.0139 (6)	−0.0062 (6)	−0.0024 (7)
C65	0.0209 (7)	0.0360 (8)	0.0418 (9)	−0.0054 (6)	−0.0101 (6)	−0.0002 (7)
C66	0.0235 (7)	0.0258 (7)	0.0309 (7)	−0.0058 (5)	−0.0102 (6)	0.0001 (6)
N1	0.0270 (6)	0.0301 (6)	0.0263 (6)	−0.0112 (5)	−0.0084 (5)	0.0027 (5)
C2	0.0256 (7)	0.0280 (7)	0.0292 (7)	−0.0079 (6)	−0.0057 (6)	0.0004 (6)
C3	0.0247 (7)	0.0320 (8)	0.0340 (8)	−0.0086 (6)	−0.0039 (6)	−0.0028 (6)
C4	0.0257 (7)	0.0330 (8)	0.0361 (8)	−0.0101 (6)	−0.0071 (6)	−0.0026 (6)

Geometric parameters (Å, º)

Fe1—C23	2.0301 (13)	C35—H35	0.95
Fe1—C22	2.0390 (13)	C36—H36	0.95
Fe1—C15	2.0419 (12)	C41—C46	1.387 (2)
Fe1—C24	2.0454 (14)	C41—C42	1.395 (2)
Fe1—C14	2.0458 (13)	C42—C43	1.392 (2)
Fe1—C11	2.0498 (12)	C42—H42	0.95
Fe1—C13	2.0517 (14)	C43—C44	1.382 (3)
Fe1—C25	2.0540 (13)	C43—H43	0.95
Fe1—C12	2.0567 (13)	C44—C45	1.383 (3)
Fe1—C21	2.0665 (12)	C44—H44	0.95
O1—C16	1.4284 (15)	C45—C46	1.389 (3)
O1—H1	0.84	C45—H45	0.95
O2—C26	1.4288 (15)	C46—H46	0.95
O2—H2	0.84	C51—C52	1.3824 (19)
C11—C12	1.4298 (19)	C51—C56	1.3957 (19)
C11—C15	1.4319 (18)	C52—C53	1.399 (2)
C11—C16	1.5159 (18)	C52—H52	0.95
C12—C13	1.423 (2)	C53—C54	1.377 (2)
C12—H12	0.95	C53—H53	0.95
C13—C14	1.420 (2)	C54—C55	1.386 (2)
C13—H13	0.95	C54—H54	0.95
C14—C15	1.428 (2)	C55—C56	1.385 (2)
C14—H14	0.95	C55—H55	0.95
C15—H15	0.95	C56—H56	0.95
C16—C31	1.5369 (17)	C61—C66	1.3937 (18)
C16—C41	1.5386 (19)	C61—C62	1.3961 (19)
C21—C22	1.4298 (19)	C62—C63	1.390 (2)
C21—C25	1.4315 (18)	C62—H62	0.95
C21—C26	1.5235 (17)	C63—C64	1.386 (2)
C22—C23	1.4327 (19)	C63—H63	0.95
C22—H22	0.95	C64—C65	1.387 (2)
C23—C24	1.417 (2)	C64—H64	0.95
C23—H23	0.95	C65—C66	1.393 (2)
C24—C25	1.421 (2)	C65—H65	0.95
C24—H24	0.95	C66—H66	0.95
C25—H25	0.95	N1—C2	1.4738 (18)
C26—C61	1.5299 (18)	N1—H1A	0.91
C26—C51	1.5422 (17)	N1—H1B	0.91
C31—C32	1.389 (2)	C2—C3	1.527 (2)
C31—C36	1.394 (2)	C2—H2A	0.99
C32—C33	1.397 (2)	C2—H2B	0.99
C32—H32	0.95	C3—C4	1.528 (2)
C33—C34	1.378 (3)	C3—H3A	0.99
C33—H33	0.95	C3—H3B	0.99
C34—C35	1.383 (3)	C4—C4^i	1.523 (3)
C34—H34	0.95	C4—H4A	0.99
C35—C36	1.390 (2)	C4—H4B	0.99
C16—O1—H1	109.5	C44—C43—H43	120.0
C26—O2—H2	109.5	C42—C43—H43	120.0
C12—C11—C15	107.41 (12)	C43—C44—C45	119.44 (16)
C12—C11—C16	123.97 (12)	C43—C44—H44	120.3
C15—C11—C16	128.43 (12)	C45—C44—H44	120.3
C13—C12—C11	108.35 (12)	C44—C45—C46	120.60 (18)
C13—C12—H12	125.8	C44—C45—H45	119.7
C11—C12—H12	125.8	C46—C45—H45	119.7
C14—C13—C12	108.09 (12)	C41—C46—C45	120.63 (17)
C14—C13—H13	126.0	C41—C46—H46	119.7
C12—C13—H13	126.0	C45—C46—H46	119.7
C13—C14—C15	108.14 (12)	C52—C51—C56	118.63 (12)
C13—C14—H14	125.9	C52—C51—C26	123.48 (12)
C15—C14—H14	125.9	C56—C51—C26	117.87 (12)
C14—C15—C11	108.02 (12)	C51—C52—C53	120.47 (14)
C14—C15—H15	126.0	C51—C52—H52	119.8
C11—C15—H15	126.0	C53—C52—H52	119.8
O1—C16—C11	109.85 (10)	C54—C53—C52	120.44 (15)
O1—C16—C31	105.48 (10)	C54—C53—H53	119.8
C11—C16—C31	110.30 (11)	C52—C53—H53	119.8
O1—C16—C41	110.49 (11)	C53—C54—C55	119.40 (14)
C11—C16—C41	111.26 (11)	C53—C54—H54	120.3
C31—C16—C41	109.31 (10)	C55—C54—H54	120.3
C22—C21—C25	107.19 (11)	C56—C55—C54	120.29 (14)
C22—C21—C26	129.21 (12)	C56—C55—H55	119.9
C25—C21—C26	123.22 (12)	C54—C55—H55	119.9
C21—C22—C23	107.99 (13)	C55—C56—C51	120.77 (14)
C21—C22—H22	126.0	C55—C56—H56	119.6
C23—C22—H22	126.0	C51—C56—H56	119.6
C24—C23—C22	108.21 (12)	C66—C61—C62	118.54 (13)
C24—C23—H23	125.9	C66—C61—C26	121.19 (12)
C22—C23—H23	125.9	C62—C61—C26	120.26 (11)
C23—C24—C25	107.97 (12)	C63—C62—C61	120.92 (13)
C23—C24—H24	126.0	C63—C62—H62	119.5
C25—C24—H24	126.0	C61—C62—H62	119.5
C24—C25—C21	108.63 (13)	C64—C63—C62	120.12 (14)
C24—C25—H25	125.7	C64—C63—H63	119.9
C21—C25—H25	125.7	C62—C63—H63	119.9
O2—C26—C21	108.43 (10)	C63—C64—C65	119.47 (14)
O2—C26—C61	107.96 (10)	C63—C64—H64	120.3
C21—C26—C61	111.27 (11)	C65—C64—H64	120.3
O2—C26—C51	108.67 (10)	C64—C65—C66	120.55 (14)
C21—C26—C51	110.63 (10)	C64—C65—H65	119.7
C61—C26—C51	109.79 (10)	C66—C65—H65	119.7
C32—C31—C36	119.04 (13)	C65—C66—C61	120.38 (14)
C32—C31—C16	122.26 (12)	C65—C66—H66	119.8
C36—C31—C16	118.68 (13)	C61—C66—H66	119.8
C31—C32—C33	120.31 (15)	C2—N1—H1A	109.5
C31—C32—H32	119.8	C2—N1—H1B	109.5
C33—C32—H32	119.8	H1A—N1—H1B	109.5
C34—C33—C32	120.21 (17)	N1—C2—C3	114.98 (12)
C34—C33—H33	119.9	N1—C2—H2A	108.5
C32—C33—H33	119.9	C3—C2—H2A	108.5
C33—C34—C35	119.80 (14)	N1—C2—H2B	108.5
C33—C34—H34	120.1	C3—C2—H2B	108.5
C35—C34—H34	120.1	H2A—C2—H2B	107.5
C34—C35—C36	120.42 (16)	C2—C3—C4	112.94 (12)
C34—C35—H35	119.8	C2—C3—H3A	109.0
C36—C35—H35	119.8	C4—C3—H3A	109.0
C35—C36—C31	120.21 (16)	C2—C3—H3B	109.0
C35—C36—H36	119.9	C4—C3—H3B	109.0
C31—C36—H36	119.9	H3A—C3—H3B	107.8
C46—C41—C42	118.45 (14)	C4^i—C4—C3	113.48 (16)
C46—C41—C16	120.72 (13)	C4^i—C4—H4A	108.9
C42—C41—C16	120.84 (13)	C3—C4—H4A	108.9
C43—C42—C41	120.77 (15)	C4^i—C4—H4B	108.9
C43—C42—H42	119.6	C3—C4—H4B	108.9
C41—C42—H42	119.6	H4A—C4—H4B	107.7
C44—C43—C42	120.08 (17)
C15—C11—C12—C13	0.49 (14)	C31—C16—C41—C46	133.38 (14)
C16—C11—C12—C13	175.90 (11)	O1—C16—C41—C42	−162.76 (12)
C11—C12—C13—C14	−0.55 (15)	C11—C16—C41—C42	74.95 (15)
C12—C13—C14—C15	0.40 (15)	C31—C16—C41—C42	−47.10 (17)
C13—C14—C15—C11	−0.09 (15)	C46—C41—C42—C43	1.9 (2)
C12—C11—C15—C14	−0.25 (14)	C16—C41—C42—C43	−177.65 (13)
C16—C11—C15—C14	−175.38 (12)	C41—C42—C43—C44	−0.7 (2)
C12—C11—C16—O1	45.02 (16)	C42—C43—C44—C45	−0.9 (3)
C15—C11—C16—O1	−140.59 (13)	C43—C44—C45—C46	1.2 (3)
C12—C11—C16—C31	−70.83 (15)	C42—C41—C46—C45	−1.5 (2)
C15—C11—C16—C31	103.56 (15)	C16—C41—C46—C45	178.03 (16)
C12—C11—C16—C41	167.69 (12)	C44—C45—C46—C41	0.0 (3)
C15—C11—C16—C41	−17.92 (18)	O2—C26—C51—C52	−130.03 (14)
C25—C21—C22—C23	0.54 (14)	C21—C26—C51—C52	−11.09 (18)
C26—C21—C22—C23	−172.45 (12)	C61—C26—C51—C52	112.09 (15)
C21—C22—C23—C24	−0.25 (15)	O2—C26—C51—C56	48.62 (16)
C22—C23—C24—C25	−0.15 (15)	C21—C26—C51—C56	167.55 (12)
C23—C24—C25—C21	0.49 (15)	C61—C26—C51—C56	−69.26 (15)
C22—C21—C25—C24	−0.64 (14)	C56—C51—C52—C53	−0.2 (2)
C26—C21—C25—C24	172.87 (11)	C26—C51—C52—C53	178.47 (14)
C22—C21—C26—O2	−159.11 (12)	C51—C52—C53—C54	−0.1 (3)
C25—C21—C26—O2	28.89 (16)	C52—C53—C54—C55	0.0 (3)
C22—C21—C26—C61	−40.52 (17)	C53—C54—C55—C56	0.5 (3)
C25—C21—C26—C61	147.48 (12)	C54—C55—C56—C51	−0.9 (2)
C22—C21—C26—C51	81.81 (16)	C52—C51—C56—C55	0.7 (2)
C25—C21—C26—C51	−90.19 (14)	C26—C51—C56—C55	−178.05 (14)
O1—C16—C31—C32	−144.88 (13)	O2—C26—C61—C66	12.33 (16)
C11—C16—C31—C32	−26.32 (17)	C21—C26—C61—C66	−106.54 (14)
C41—C16—C31—C32	96.30 (15)	C51—C26—C61—C66	130.65 (13)
O1—C16—C31—C36	36.75 (16)	O2—C26—C61—C62	−168.48 (11)
C11—C16—C31—C36	155.31 (12)	C21—C26—C61—C62	72.65 (15)
C41—C16—C31—C36	−82.07 (15)	C51—C26—C61—C62	−50.17 (16)
C36—C31—C32—C33	−0.5 (2)	C66—C61—C62—C63	1.5 (2)
C16—C31—C32—C33	−178.90 (14)	C26—C61—C62—C63	−177.67 (12)
C31—C32—C33—C34	−0.3 (3)	C61—C62—C63—C64	−0.8 (2)
C32—C33—C34—C35	1.1 (3)	C62—C63—C64—C65	−0.4 (2)
C33—C34—C35—C36	−0.9 (3)	C63—C64—C65—C66	0.7 (2)
C34—C35—C36—C31	0.1 (2)	C64—C65—C66—C61	0.1 (2)
C32—C31—C36—C35	0.7 (2)	C62—C61—C66—C65	−1.2 (2)
C16—C31—C36—C35	179.09 (13)	C26—C61—C66—C65	178.01 (13)
O1—C16—C41—C46	17.73 (18)	N1—C2—C3—C4	−61.89 (18)
C11—C16—C41—C46	−104.57 (15)	C2—C3—C4—C4^i	−172.22 (16)

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
O1—H1···O2	0.84	2.09	2.8021 (13)	142
O2—H2···N1	0.84	1.91	2.7499 (16)	176
N1—H1A···O1^ii	0.91	2.18	3.0669 (16)	166

Symmetry code: (ii) −x+2, −y+1, −z+1.