Multiple anion...π inter­actions in tris­(1,10-phenanthroline-κ²N,N′)iron(II) bis­[1,1,3,3-tetra­cyano-2-(2-hydroxy­ethyl)propenide] mono­hydrate

In the ionic structure of the title compound, [Fe(C₁₂H₈N₂)₃](C₉H₅N₄O₂)₂·H₂O, the octa­hedral tris-chelate [Fe(phen)₃]²⁺ dications [Fe—N = 1.9647 (14)–1.9769 (14) Å; phen is 1,10-phenathroline] afford one-dimensional chains by a series of slipped π–π stacking inter­actions [centroid-to-centroid dis­tances = 3.792 (3) and 3.939 (3) Å]. The 1,1,3,3-tetra­cyano-2-(2-hy­droxy­ethyl)propenide anions, denoted tcnoetOH⁻, reveal an appreciable delocalization of π-electron density, involving the central propenide [C—C = 1.383 (3)–1.401 (2) Å] fragment and four nitrile groups, and this is also supported by density functional theory (DFT) calculations at the B97D/6-311+G(2d,2p) level. Primary noncovalent inter-moiety inter­actions comprise conventional O—H...O(N) and weak C—H...O(N) hydrogen bonding [O...O(N) = 2.833 (2)–3.289 (5) Å and C...O(N) = 3.132 (2)–3.439 (2) Å]. The double anion...π inter­action involving a nitrile group of tcnoetOH⁻ and two cis-positioned pyridine rings (`π-pocket') of [Fe(phen)₃]²⁺ [N...centroid = 3.212 (2) and 3.418 (2) Å] suggest the relevance of anion...π stackings for charge-diffuse polycyano­anions and common M-chelate species.

Computing details

Data collection: CrysAlis PRO (Agilent, 2013); cell refinement: CrysAlis PRO (Agilent, 2013); data reduction: CrysAlis PRO (Agilent, 2013); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: WinGX (Farrugia, 2012).

Tris(1,10-phenanthroline-κ²N,N')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate

Crystal data

[Fe(C12H8N2)3](C9H5N4O2)2·H2O	Z = 2
Mr = 1016.82	F(000) = 1048
Triclinic, P1	Dx = 1.417 Mg m^−3
a = 9.8498 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.9871 (3) Å	Cell parameters from 12148 reflections
c = 18.8001 (4) Å	θ = 3.7–29.3°
α = 83.7705 (18)°	µ = 0.38 mm^−1
β = 89.3525 (18)°	T = 120 K
γ = 85.6990 (17)°	Prism, red
V = 2383.97 (9) Å^3	0.35 × 0.35 × 0.15 mm

Data collection

Agilent Xcalibur diffractometer	10732 independent reflections
Radiation source: fine-focus sealed tube	9151 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.025
ω scans	θmax = 27.5°, θmin = 3.0°
Absorption correction: gaussian (CrysAlis PRO; Agilent, 2013)	h = −12→12
Tmin = 0.789, Tmax = 0.945	k = −16→16
34906 measured reflections	l = −24→24

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.097	H-atom parameters constrained
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0371P)^2 + 2.1221P] where P = (Fo^2 + 2Fc^2)/3
10732 reflections	(Δ/σ)max = 0.001
704 parameters	Δρmax = 0.76 e Å^−3
32 restraints	Δρmin = −0.66 e Å^−3

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.59379 (2)	0.538465 (18)	0.251541 (12)	0.01471 (7)
O1	0.96427 (12)	0.02118 (9)	0.14394 (7)	0.0240 (3)
O2	0.92939 (17)	0.21771 (12)	0.19213 (9)	0.0447 (4)
H1O	0.8576	0.1981	0.1747	0.067*
O1W	0.66432 (15)	0.16739 (12)	0.15859 (8)	0.0394 (4)
H1W	0.6624	0.1407	0.1193	0.059*
H2W	0.5834	0.1744	0.1744	0.059*
N1	0.73687 (13)	0.60217 (11)	0.30025 (7)	0.0159 (3)
N2	0.55618 (14)	0.68082 (11)	0.20557 (7)	0.0169 (3)
N3	0.45420 (14)	0.48096 (11)	0.19595 (7)	0.0169 (3)
N4	0.71209 (13)	0.50262 (10)	0.17098 (7)	0.0160 (3)
N5	0.46658 (13)	0.56023 (11)	0.33122 (7)	0.0177 (3)
N6	0.63230 (13)	0.40115 (11)	0.30678 (7)	0.0171 (3)
N7	0.8041 (2)	−0.26357 (15)	0.04203 (11)	0.0450 (5)
N8	0.7404 (2)	0.07197 (16)	0.01265 (11)	0.0468 (5)
N9	1.18717 (18)	−0.14473 (13)	0.27743 (9)	0.0313 (4)
N10	1.12569 (16)	−0.32841 (13)	0.10975 (9)	0.0291 (4)
N11	0.0528 (2)	0.39363 (19)	0.30337 (14)	0.0673 (8)
N12	0.41826 (19)	0.21370 (16)	0.24398 (10)	0.0420 (5)
N13	0.1539 (3)	0.0235 (2)	0.55767 (12)	0.0620 (7)
N14	−0.0578 (2)	0.3139 (2)	0.46717 (11)	0.0589 (7)
C1	0.73540 (16)	0.70693 (13)	0.28219 (8)	0.0161 (3)
C2	0.82943 (17)	0.55889 (14)	0.34771 (9)	0.0193 (3)
H2	0.8325	0.4860	0.3609	0.023*
C3	0.92241 (18)	0.61704 (15)	0.37890 (9)	0.0231 (4)
H3	0.9872	0.5834	0.4124	0.028*
C4	0.92016 (17)	0.72225 (15)	0.36118 (9)	0.0233 (4)
H4	0.9827	0.7620	0.3824	0.028*
C5	0.82392 (17)	0.77084 (14)	0.31111 (9)	0.0196 (3)
C6	0.81197 (18)	0.87989 (14)	0.28742 (10)	0.0236 (4)
H6	0.8703	0.9244	0.3071	0.028*
C7	0.71943 (18)	0.92068 (14)	0.23760 (10)	0.0231 (4)
H7	0.7144	0.9931	0.2227	0.028*
C8	0.62858 (17)	0.85624 (13)	0.20681 (9)	0.0201 (3)
C9	0.53096 (18)	0.89252 (14)	0.15422 (10)	0.0242 (4)
H9	0.5214	0.9640	0.1363	0.029*
C10	0.44959 (18)	0.82320 (15)	0.12906 (10)	0.0248 (4)
H10	0.3833	0.8464	0.0934	0.030*
C11	0.46460 (17)	0.71842 (14)	0.15606 (9)	0.0212 (3)
H11	0.4068	0.6718	0.1382	0.025*
C12	0.63765 (16)	0.74992 (13)	0.22994 (8)	0.0168 (3)
C13	0.50599 (16)	0.44094 (12)	0.13640 (9)	0.0167 (3)
C14	0.32206 (17)	0.47443 (13)	0.20872 (9)	0.0203 (3)
H14	0.2837	0.5014	0.2501	0.024*
C15	0.23711 (17)	0.42934 (14)	0.16361 (10)	0.0227 (4)
H15	0.1430	0.4265	0.1747	0.027*
C16	0.28861 (18)	0.38940 (14)	0.10375 (10)	0.0226 (4)
H16	0.2310	0.3593	0.0729	0.027*
C17	0.42813 (17)	0.39367 (13)	0.08873 (9)	0.0193 (3)
C18	0.49476 (18)	0.35370 (14)	0.02829 (10)	0.0240 (4)
H18	0.4437	0.3206	−0.0040	0.029*
C19	0.62960 (19)	0.36249 (14)	0.01650 (9)	0.0236 (4)
H19	0.6720	0.3337	−0.0232	0.028*
C20	0.70943 (17)	0.41443 (13)	0.06287 (9)	0.0192 (3)
C21	0.84730 (17)	0.43195 (14)	0.05105 (9)	0.0215 (3)
H21	0.8953	0.4063	0.0117	0.026*
C22	0.91122 (17)	0.48700 (14)	0.09757 (9)	0.0209 (3)
H22	1.0031	0.5027	0.0892	0.025*
C23	0.84133 (17)	0.51993 (13)	0.15718 (9)	0.0189 (3)
H23	0.8884	0.5563	0.1892	0.023*
C24	0.64661 (16)	0.45213 (12)	0.12285 (8)	0.0165 (3)
C25	0.46238 (16)	0.47442 (14)	0.37975 (9)	0.0188 (3)
C26	0.38477 (17)	0.64349 (14)	0.34285 (9)	0.0223 (4)
H26	0.3865	0.7043	0.3100	0.027*
C27	0.29649 (18)	0.64445 (16)	0.40179 (10)	0.0275 (4)
H27	0.2403	0.7054	0.4084	0.033*
C28	0.29101 (18)	0.55802 (17)	0.44974 (10)	0.0286 (4)
H28	0.2305	0.5582	0.4894	0.034*
C29	0.37585 (18)	0.46885 (15)	0.43968 (9)	0.0239 (4)
C30	0.3808 (2)	0.37399 (17)	0.48643 (10)	0.0305 (4)
H30	0.3216	0.3685	0.5267	0.037*
C31	0.4676 (2)	0.29228 (16)	0.47449 (10)	0.0304 (4)
H31	0.4689	0.2306	0.5067	0.037*
C32	0.55820 (19)	0.29663 (14)	0.41407 (10)	0.0240 (4)
C33	0.6534 (2)	0.21571 (15)	0.39900 (10)	0.0287 (4)
H33	0.6613	0.1524	0.4296	0.034*
C34	0.73433 (19)	0.22933 (14)	0.33967 (11)	0.0273 (4)
H34	0.7996	0.1754	0.3291	0.033*
C35	0.72123 (17)	0.32269 (13)	0.29429 (10)	0.0210 (3)
H35	0.7779	0.3302	0.2531	0.025*
C36	0.55274 (17)	0.38776 (13)	0.36669 (9)	0.0191 (3)
C37	0.84090 (19)	−0.18682 (16)	0.05638 (10)	0.0283 (4)
C38	0.87932 (18)	−0.08890 (14)	0.07257 (9)	0.0220 (4)
C39	0.8037 (2)	0.00052 (16)	0.03914 (10)	0.0296 (4)
C40	0.97440 (17)	−0.07576 (13)	0.12490 (9)	0.0188 (3)
C41	1.06695 (17)	−0.15301 (13)	0.15784 (9)	0.0197 (3)
C42	1.09606 (17)	−0.24945 (14)	0.12995 (9)	0.0208 (3)
C43	1.13246 (17)	−0.14552 (13)	0.22383 (10)	0.0219 (4)
C44	1.08005 (19)	0.07166 (14)	0.16574 (12)	0.0292 (4)
H44A	1.1620	0.0519	0.1379	0.035*
H44B	1.0990	0.0524	0.2173	0.035*
C45	1.0411 (2)	0.18589 (15)	0.15097 (13)	0.0360 (5)
H45A	1.1198	0.2250	0.1613	0.043*
H45B	1.0188	0.2026	0.0996	0.043*
C46	0.1298 (2)	0.32366 (18)	0.31953 (13)	0.0418 (5)
C47	0.2262 (2)	0.23829 (17)	0.33580 (11)	0.0325 (4)
C48	0.3335 (2)	0.22526 (17)	0.28522 (12)	0.0347 (5)
C49	0.2233 (2)	0.17089 (18)	0.39795 (12)	0.0372 (5)
C50	0.1305 (2)	0.17046 (19)	0.45441 (11)	0.0370 (5)
C51	0.0254 (2)	0.2497 (2)	0.46010 (11)	0.0414 (6)
C52	0.1435 (2)	0.0892 (2)	0.51145 (13)	0.0453 (6)
O3A	0.33382 (17)	0.09998 (13)	0.40821 (9)	0.0309 (4)	0.858 (3)
O4A	0.5220 (4)	−0.0677 (2)	0.43724 (16)	0.0944 (12)	0.858 (3)
H2OA	0.6055	−0.0549	0.4359	0.142*	0.858 (3)
C53A	0.3222 (3)	0.0086 (2)	0.37385 (16)	0.0421 (6)	0.858 (3)
H53A	0.2827	0.0264	0.3255	0.051*	0.858 (3)
H53B	0.2633	−0.0392	0.4021	0.051*	0.858 (3)
C54A	0.4650 (3)	−0.04052 (19)	0.36923 (14)	0.0361 (6)	0.858 (3)
H54A	0.4638	−0.1035	0.3439	0.043*	0.858 (3)
H54B	0.5223	0.0087	0.3411	0.043*	0.858 (3)
O3B	0.2652 (10)	0.0665 (5)	0.3893 (6)	0.039 (2)	0.142 (3)
O4B	0.4294 (9)	−0.1314 (7)	0.3724 (5)	0.027 (2)	0.142 (3)
H2OB	0.3490	−0.1226	0.3558	0.041*	0.142 (3)
C53B	0.4007 (12)	0.0332 (9)	0.4125 (9)	0.036 (2)	0.142 (3)
H53C	0.4197	0.0713	0.4537	0.043*	0.142 (3)
H53D	0.4630	0.0570	0.3734	0.043*	0.142 (3)
C54B	0.4413 (19)	−0.0804 (9)	0.4344 (7)	0.044 (2)	0.142 (3)
H54C	0.5361	−0.0894	0.4522	0.053*	0.142 (3)
H54D	0.3803	−0.1087	0.4727	0.053*	0.142 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.01306 (11)	0.01616 (12)	0.01518 (11)	−0.00012 (8)	−0.00211 (8)	−0.00338 (9)
O1	0.0212 (6)	0.0162 (6)	0.0351 (7)	0.0002 (5)	−0.0033 (5)	−0.0064 (5)
O2	0.0461 (9)	0.0316 (8)	0.0591 (10)	0.0027 (7)	0.0069 (8)	−0.0216 (8)
O1W	0.0382 (8)	0.0388 (9)	0.0381 (8)	0.0089 (7)	0.0078 (7)	0.0009 (7)
N1	0.0150 (6)	0.0181 (7)	0.0148 (6)	0.0009 (5)	−0.0004 (5)	−0.0034 (5)
N2	0.0154 (6)	0.0196 (7)	0.0160 (6)	0.0003 (5)	−0.0017 (5)	−0.0040 (5)
N3	0.0154 (6)	0.0163 (7)	0.0189 (7)	−0.0003 (5)	−0.0017 (5)	−0.0022 (5)
N4	0.0156 (6)	0.0165 (7)	0.0162 (6)	−0.0010 (5)	−0.0029 (5)	−0.0022 (5)
N5	0.0140 (6)	0.0214 (7)	0.0180 (7)	0.0006 (5)	−0.0028 (5)	−0.0049 (6)
N6	0.0144 (6)	0.0180 (7)	0.0194 (7)	−0.0016 (5)	−0.0025 (5)	−0.0040 (5)
N7	0.0437 (11)	0.0394 (11)	0.0549 (12)	−0.0014 (9)	−0.0248 (10)	−0.0169 (9)
N8	0.0474 (12)	0.0452 (12)	0.0437 (11)	0.0073 (9)	−0.0179 (9)	0.0082 (9)
N9	0.0362 (9)	0.0267 (9)	0.0314 (9)	0.0032 (7)	−0.0123 (7)	−0.0065 (7)
N10	0.0251 (8)	0.0263 (9)	0.0376 (9)	0.0025 (6)	−0.0035 (7)	−0.0132 (7)
N11	0.0575 (14)	0.0568 (15)	0.0784 (17)	0.0228 (12)	0.0378 (13)	0.0123 (13)
N12	0.0348 (10)	0.0482 (12)	0.0390 (10)	0.0151 (8)	0.0063 (8)	−0.0004 (9)
N13	0.0802 (17)	0.0701 (16)	0.0325 (11)	0.0194 (13)	0.0019 (11)	−0.0088 (11)
N14	0.0460 (12)	0.0965 (19)	0.0328 (10)	0.0298 (12)	−0.0027 (9)	−0.0241 (11)
C1	0.0156 (7)	0.0190 (8)	0.0142 (7)	−0.0009 (6)	0.0016 (6)	−0.0036 (6)
C2	0.0179 (8)	0.0219 (8)	0.0180 (8)	0.0024 (6)	−0.0018 (6)	−0.0034 (6)
C3	0.0190 (8)	0.0303 (10)	0.0200 (8)	0.0011 (7)	−0.0058 (7)	−0.0046 (7)
C4	0.0190 (8)	0.0305 (10)	0.0224 (8)	−0.0060 (7)	−0.0029 (7)	−0.0082 (7)
C5	0.0171 (8)	0.0241 (9)	0.0186 (8)	−0.0030 (6)	0.0012 (6)	−0.0056 (7)
C6	0.0244 (9)	0.0220 (9)	0.0259 (9)	−0.0077 (7)	0.0024 (7)	−0.0061 (7)
C7	0.0255 (9)	0.0180 (8)	0.0261 (9)	−0.0041 (7)	0.0045 (7)	−0.0021 (7)
C8	0.0208 (8)	0.0198 (8)	0.0196 (8)	−0.0008 (6)	0.0029 (7)	−0.0023 (6)
C9	0.0262 (9)	0.0199 (9)	0.0249 (9)	0.0019 (7)	0.0008 (7)	0.0026 (7)
C10	0.0231 (9)	0.0284 (10)	0.0213 (8)	0.0030 (7)	−0.0049 (7)	0.0022 (7)
C11	0.0195 (8)	0.0244 (9)	0.0196 (8)	0.0007 (7)	−0.0045 (7)	−0.0036 (7)
C12	0.0170 (7)	0.0194 (8)	0.0144 (7)	−0.0011 (6)	0.0011 (6)	−0.0034 (6)
C13	0.0177 (8)	0.0152 (8)	0.0170 (7)	−0.0003 (6)	−0.0029 (6)	−0.0012 (6)
C14	0.0163 (8)	0.0208 (8)	0.0237 (8)	−0.0001 (6)	−0.0009 (7)	−0.0029 (7)
C15	0.0151 (8)	0.0233 (9)	0.0297 (9)	−0.0017 (6)	−0.0047 (7)	−0.0017 (7)
C16	0.0205 (8)	0.0206 (8)	0.0273 (9)	−0.0045 (7)	−0.0082 (7)	−0.0030 (7)
C17	0.0196 (8)	0.0172 (8)	0.0213 (8)	−0.0030 (6)	−0.0050 (7)	−0.0012 (6)
C18	0.0271 (9)	0.0244 (9)	0.0221 (8)	−0.0049 (7)	−0.0056 (7)	−0.0072 (7)
C19	0.0272 (9)	0.0264 (9)	0.0185 (8)	−0.0032 (7)	−0.0004 (7)	−0.0073 (7)
C20	0.0211 (8)	0.0191 (8)	0.0172 (8)	−0.0014 (6)	−0.0016 (6)	−0.0016 (6)
C21	0.0215 (8)	0.0267 (9)	0.0160 (8)	0.0002 (7)	0.0016 (6)	−0.0026 (7)
C22	0.0152 (8)	0.0271 (9)	0.0197 (8)	−0.0024 (7)	−0.0008 (6)	0.0006 (7)
C23	0.0172 (8)	0.0218 (8)	0.0180 (8)	−0.0024 (6)	−0.0031 (6)	−0.0024 (6)
C24	0.0180 (8)	0.0153 (8)	0.0160 (7)	−0.0015 (6)	−0.0037 (6)	−0.0007 (6)
C25	0.0159 (7)	0.0245 (9)	0.0173 (8)	−0.0045 (6)	−0.0026 (6)	−0.0050 (7)
C26	0.0183 (8)	0.0264 (9)	0.0224 (8)	0.0028 (7)	−0.0043 (7)	−0.0063 (7)
C27	0.0180 (8)	0.0378 (11)	0.0276 (9)	0.0058 (7)	−0.0018 (7)	−0.0135 (8)
C28	0.0192 (8)	0.0454 (12)	0.0228 (9)	−0.0034 (8)	0.0033 (7)	−0.0107 (8)
C29	0.0188 (8)	0.0350 (10)	0.0192 (8)	−0.0070 (7)	−0.0004 (7)	−0.0060 (7)
C30	0.0306 (10)	0.0422 (12)	0.0204 (9)	−0.0141 (9)	0.0049 (8)	−0.0035 (8)
C31	0.0379 (11)	0.0312 (10)	0.0228 (9)	−0.0146 (9)	−0.0021 (8)	0.0029 (8)
C32	0.0265 (9)	0.0237 (9)	0.0222 (8)	−0.0069 (7)	−0.0048 (7)	−0.0001 (7)
C33	0.0352 (10)	0.0197 (9)	0.0302 (10)	−0.0037 (8)	−0.0083 (8)	0.0036 (7)
C34	0.0269 (9)	0.0198 (9)	0.0347 (10)	0.0037 (7)	−0.0065 (8)	−0.0031 (8)
C35	0.0185 (8)	0.0200 (8)	0.0249 (9)	−0.0002 (6)	−0.0024 (7)	−0.0043 (7)
C36	0.0172 (8)	0.0224 (8)	0.0185 (8)	−0.0053 (6)	−0.0030 (6)	−0.0029 (7)
C37	0.0242 (9)	0.0344 (11)	0.0268 (9)	0.0009 (8)	−0.0101 (7)	−0.0069 (8)
C38	0.0216 (8)	0.0236 (9)	0.0206 (8)	0.0001 (7)	−0.0021 (7)	−0.0022 (7)
C39	0.0282 (10)	0.0352 (11)	0.0247 (9)	−0.0015 (8)	−0.0054 (8)	0.0000 (8)
C40	0.0187 (8)	0.0184 (8)	0.0195 (8)	−0.0013 (6)	0.0027 (6)	−0.0036 (6)
C41	0.0193 (8)	0.0189 (8)	0.0214 (8)	0.0003 (6)	−0.0022 (6)	−0.0063 (7)
C42	0.0157 (8)	0.0239 (9)	0.0232 (8)	0.0000 (6)	−0.0028 (6)	−0.0047 (7)
C43	0.0217 (8)	0.0168 (8)	0.0276 (9)	0.0016 (6)	−0.0025 (7)	−0.0052 (7)
C44	0.0249 (9)	0.0220 (9)	0.0424 (11)	−0.0049 (7)	−0.0017 (8)	−0.0091 (8)
C45	0.0383 (11)	0.0217 (10)	0.0490 (13)	−0.0068 (8)	0.0068 (10)	−0.0057 (9)
C46	0.0344 (11)	0.0379 (12)	0.0513 (14)	0.0028 (10)	0.0203 (10)	−0.0030 (10)
C47	0.0240 (9)	0.0381 (11)	0.0358 (11)	0.0039 (8)	0.0032 (8)	−0.0105 (9)
C48	0.0282 (10)	0.0373 (12)	0.0369 (11)	0.0086 (8)	−0.0015 (9)	−0.0047 (9)
C49	0.0302 (10)	0.0439 (13)	0.0373 (11)	0.0095 (9)	−0.0002 (9)	−0.0121 (10)
C50	0.0315 (11)	0.0494 (13)	0.0303 (10)	0.0051 (9)	0.0002 (8)	−0.0106 (9)
C51	0.0304 (11)	0.0708 (17)	0.0234 (10)	0.0104 (11)	−0.0012 (8)	−0.0161 (10)
C52	0.0442 (13)	0.0603 (16)	0.0316 (12)	0.0092 (11)	0.0031 (10)	−0.0149 (11)
O3A	0.0271 (9)	0.0318 (9)	0.0363 (9)	0.0006 (7)	−0.0053 (7)	−0.0164 (7)
O4A	0.125 (3)	0.0537 (15)	0.101 (2)	0.0385 (17)	−0.075 (2)	−0.0142 (15)
C53A	0.0445 (15)	0.0368 (14)	0.0493 (16)	−0.0094 (12)	−0.0042 (12)	−0.0190 (12)
C54A	0.0388 (13)	0.0248 (12)	0.0445 (14)	0.0119 (10)	−0.0065 (11)	−0.0118 (10)
O3B	0.029 (4)	0.040 (4)	0.044 (4)	0.020 (4)	0.007 (4)	−0.006 (4)
O4B	0.029 (5)	0.024 (5)	0.027 (5)	0.005 (4)	−0.009 (4)	0.002 (4)
C53B	0.034 (4)	0.028 (4)	0.048 (5)	0.001 (4)	−0.011 (4)	−0.016 (4)
C54B	0.037 (4)	0.030 (4)	0.065 (5)	0.007 (4)	0.001 (4)	−0.011 (4)

Geometric parameters (Å, º)

Fe1—N2	1.9647 (14)	C19—H19	0.9500
Fe1—N1	1.9692 (14)	C20—C24	1.397 (2)
Fe1—N5	1.9724 (14)	C20—C21	1.405 (2)
Fe1—N3	1.9739 (14)	C21—C22	1.374 (2)
Fe1—N4	1.9748 (14)	C21—H21	0.9500
Fe1—N6	1.9769 (14)	C22—C23	1.398 (2)
O1—C40	1.342 (2)	C22—H22	0.9500
O1—C44	1.442 (2)	C23—H23	0.9500
O2—C45	1.401 (3)	C25—C29	1.404 (2)
O2—H1O	0.8499	C25—C36	1.423 (2)
O1W—H1W	0.8499	C26—C27	1.401 (3)
O1W—H2W	0.8500	C26—H26	0.9500
N1—C2	1.333 (2)	C27—C28	1.365 (3)
N1—C1	1.365 (2)	C27—H27	0.9500
N2—C11	1.331 (2)	C28—C29	1.405 (3)
N2—C12	1.366 (2)	C28—H28	0.9500
N3—C14	1.328 (2)	C29—C30	1.432 (3)
N3—C13	1.363 (2)	C30—C31	1.349 (3)
N4—C23	1.327 (2)	C30—H30	0.9500
N4—C24	1.368 (2)	C31—C32	1.435 (3)
N5—C26	1.335 (2)	C31—H31	0.9500
N5—C25	1.364 (2)	C32—C36	1.400 (2)
N6—C35	1.332 (2)	C32—C33	1.405 (3)
N6—C36	1.368 (2)	C33—C34	1.367 (3)
N7—C37	1.146 (3)	C33—H33	0.9500
N8—C39	1.148 (3)	C34—C35	1.403 (3)
N9—C43	1.150 (2)	C34—H34	0.9500
N10—C42	1.148 (2)	C35—H35	0.9500
N11—C46	1.156 (3)	C37—C38	1.418 (3)
N12—C48	1.146 (3)	C38—C40	1.398 (2)
N13—C52	1.150 (3)	C38—C39	1.421 (3)
N14—C51	1.141 (3)	C40—C41	1.401 (2)
C1—C5	1.401 (2)	C41—C42	1.418 (2)
C1—C12	1.423 (2)	C41—C43	1.421 (2)
C2—C3	1.402 (2)	C44—C45	1.501 (3)
C2—H2	0.9500	C44—H44A	0.9900
C3—C4	1.369 (3)	C44—H44B	0.9900
C3—H3	0.9500	C45—H45A	0.9900
C4—C5	1.409 (2)	C45—H45B	0.9900
C4—H4	0.9500	C46—C47	1.413 (3)
C5—C6	1.434 (2)	C47—C49	1.383 (3)
C6—C7	1.352 (3)	C47—C48	1.427 (3)
C6—H6	0.9500	C49—O3A	1.373 (3)
C7—C8	1.437 (2)	C49—C50	1.393 (3)
C7—H7	0.9500	C49—O3B	1.413 (5)
C8—C12	1.398 (2)	C50—C51	1.415 (3)
C8—C9	1.406 (2)	C50—C52	1.420 (3)
C9—C10	1.373 (3)	O3A—C53A	1.424 (3)
C9—H9	0.9500	O4A—C54A	1.401 (3)
C10—C11	1.398 (3)	O4A—H2OA	0.8500
C10—H10	0.9500	C53A—C54A	1.507 (4)
C11—H11	0.9500	C53A—H53A	0.9900
C13—C17	1.405 (2)	C53A—H53B	0.9900
C13—C24	1.421 (2)	C54A—H54A	0.9900
C14—C15	1.400 (2)	C54A—H54B	0.9900
C14—H14	0.9500	O3B—C53B	1.430 (6)
C15—C16	1.366 (3)	O4B—C54B	1.412 (6)
C15—H15	0.9500	O4B—H2OB	0.8500
C16—C17	1.404 (2)	C53B—C54B	1.512 (6)
C16—H16	0.9500	C53B—H53C	0.9900
C17—C18	1.432 (2)	C53B—H53D	0.9900
C18—C19	1.355 (3)	C54B—H54C	0.9900
C18—H18	0.9500	C54B—H54D	0.9900
C19—C20	1.434 (2)
N2—Fe1—N1	82.92 (6)	N4—C24—C13	115.66 (14)
N2—Fe1—N5	93.10 (6)	C20—C24—C13	120.43 (14)
N1—Fe1—N5	90.51 (5)	N5—C25—C29	123.69 (16)
N2—Fe1—N3	93.84 (6)	N5—C25—C36	115.98 (15)
N1—Fe1—N3	175.64 (6)	C29—C25—C36	120.33 (16)
N5—Fe1—N3	92.58 (6)	N5—C26—C27	122.43 (17)
N2—Fe1—N4	91.09 (6)	N5—C26—H26	118.8
N1—Fe1—N4	94.44 (5)	C27—C26—H26	118.8
N5—Fe1—N4	173.87 (6)	C28—C27—C26	120.18 (17)
N3—Fe1—N4	82.68 (6)	C28—C27—H27	119.9
N2—Fe1—N6	174.39 (6)	C26—C27—H27	119.9
N1—Fe1—N6	93.21 (6)	C27—C28—C29	119.24 (17)
N5—Fe1—N6	82.85 (6)	C27—C28—H28	120.4
N3—Fe1—N6	90.22 (6)	C29—C28—H28	120.4
N4—Fe1—N6	93.26 (6)	C25—C29—C28	117.14 (17)
C40—O1—C44	122.74 (13)	C25—C29—C30	118.25 (17)
C45—O2—H1O	108.6	C28—C29—C30	124.61 (17)
H1W—O1W—H2W	108.4	C31—C30—C29	121.38 (17)
C2—N1—C1	117.44 (14)	C31—C30—H30	119.3
C2—N1—Fe1	129.87 (12)	C29—C30—H30	119.3
C1—N1—Fe1	112.68 (10)	C30—C31—C32	121.34 (18)
C11—N2—C12	116.91 (15)	C30—C31—H31	119.3
C11—N2—Fe1	130.04 (12)	C32—C31—H31	119.3
C12—N2—Fe1	113.04 (11)	C36—C32—C33	117.18 (17)
C14—N3—C13	117.17 (14)	C36—C32—C31	118.22 (17)
C14—N3—Fe1	130.00 (12)	C33—C32—C31	124.60 (18)
C13—N3—Fe1	112.81 (11)	C34—C33—C32	119.11 (17)
C23—N4—C24	116.92 (14)	C34—C33—H33	120.4
C23—N4—Fe1	130.38 (11)	C32—C33—H33	120.4
C24—N4—Fe1	112.70 (11)	C33—C34—C35	120.19 (17)
C26—N5—C25	117.31 (15)	C33—C34—H34	119.9
C26—N5—Fe1	129.92 (13)	C35—C34—H34	119.9
C25—N5—Fe1	112.75 (11)	N6—C35—C34	122.46 (17)
C35—N6—C36	117.18 (15)	N6—C35—H35	118.8
C35—N6—Fe1	130.19 (12)	C34—C35—H35	118.8
C36—N6—Fe1	112.63 (11)	N6—C36—C32	123.87 (16)
N1—C1—C5	123.90 (15)	N6—C36—C25	115.68 (15)
N1—C1—C12	115.83 (14)	C32—C36—C25	120.44 (16)
C5—C1—C12	120.27 (15)	N7—C37—C38	176.7 (2)
N1—C2—C3	122.34 (16)	C40—C38—C37	124.17 (16)
N1—C2—H2	118.8	C40—C38—C39	118.48 (16)
C3—C2—H2	118.8	C37—C38—C39	116.90 (16)
C4—C3—C2	120.18 (16)	N8—C39—C38	178.7 (2)
C4—C3—H3	119.9	O1—C40—C38	112.04 (15)
C2—C3—H3	119.9	O1—C40—C41	121.79 (15)
C3—C4—C5	119.16 (16)	C38—C40—C41	126.09 (16)
C3—C4—H4	120.4	C40—C41—C42	122.11 (15)
C5—C4—H4	120.4	C40—C41—C43	123.75 (15)
C1—C5—C4	116.97 (16)	C42—C41—C43	114.01 (15)
C1—C5—C6	118.36 (15)	N10—C42—C41	176.29 (18)
C4—C5—C6	124.67 (16)	N9—C43—C41	176.56 (19)
C7—C6—C5	121.37 (16)	O1—C44—C45	105.29 (15)
C7—C6—H6	119.3	O1—C44—H44A	110.7
C5—C6—H6	119.3	C45—C44—H44A	110.7
C6—C7—C8	121.09 (16)	O1—C44—H44B	110.7
C6—C7—H7	119.5	C45—C44—H44B	110.7
C8—C7—H7	119.5	H44A—C44—H44B	108.8
C12—C8—C9	117.21 (16)	O2—C45—C44	112.30 (18)
C12—C8—C7	118.32 (16)	O2—C45—H45A	109.1
C9—C8—C7	124.47 (16)	C44—C45—H45A	109.1
C10—C9—C8	119.05 (16)	O2—C45—H45B	109.1
C10—C9—H9	120.5	C44—C45—H45B	109.1
C8—C9—H9	120.5	H45A—C45—H45B	107.9
C9—C10—C11	119.78 (16)	N11—C46—C47	177.2 (3)
C9—C10—H10	120.1	C49—C47—C46	123.68 (19)
C11—C10—H10	120.1	C49—C47—C48	119.72 (19)
N2—C11—C10	123.06 (16)	C46—C47—C48	116.6 (2)
N2—C11—H11	118.5	N12—C48—C47	178.8 (3)
C10—C11—H11	118.5	O3A—C49—C47	115.26 (19)
N2—C12—C8	123.98 (15)	O3A—C49—C50	115.3 (2)
N2—C12—C1	115.43 (15)	C47—C49—C50	129.2 (2)
C8—C12—C1	120.59 (15)	C47—C49—O3B	114.5 (5)
N3—C13—C17	123.88 (15)	C50—C49—O3B	107.7 (5)
N3—C13—C24	115.90 (14)	C49—C50—C51	123.5 (2)
C17—C13—C24	120.20 (15)	C49—C50—C52	119.3 (2)
N3—C14—C15	122.55 (16)	C51—C50—C52	117.1 (2)
N3—C14—H14	118.7	N14—C51—C50	177.5 (2)
C15—C14—H14	118.7	N13—C52—C50	179.9 (3)
C16—C15—C14	120.44 (16)	C49—O3A—C53A	113.68 (18)
C16—C15—H15	119.8	C54A—O4A—H2OA	109.2
C14—C15—H15	119.8	O3A—C53A—C54A	105.6 (2)
C15—C16—C17	118.83 (15)	O3A—C53A—H53A	110.6
C15—C16—H16	120.6	C54A—C53A—H53A	110.6
C17—C16—H16	120.6	O3A—C53A—H53B	110.6
C16—C17—C13	117.12 (16)	C54A—C53A—H53B	110.6
C16—C17—C18	124.29 (15)	H53A—C53A—H53B	108.7
C13—C17—C18	118.58 (15)	O4A—C54A—C53A	111.5 (2)
C19—C18—C17	120.94 (16)	O4A—C54A—H54A	109.3
C19—C18—H18	119.5	C53A—C54A—H54A	109.3
C17—C18—H18	119.5	O4A—C54A—H54B	109.3
C18—C19—C20	121.24 (16)	C53A—C54A—H54B	109.3
C18—C19—H19	119.4	H54A—C54A—H54B	108.0
C20—C19—H19	119.4	C49—O3B—C53B	115.2 (8)
C24—C20—C21	117.46 (15)	C54B—O4B—H2OB	111.4
C24—C20—C19	118.53 (15)	O3B—C53B—C54B	120.9 (11)
C21—C20—C19	124.00 (16)	O3B—C53B—H53C	107.1
C22—C21—C20	118.56 (15)	C54B—C53B—H53C	107.1
C22—C21—H21	120.7	O3B—C53B—H53D	107.1
C20—C21—H21	120.7	C54B—C53B—H53D	107.1
C21—C22—C23	120.13 (16)	H53C—C53B—H53D	106.8
C21—C22—H22	119.9	O4B—C54B—C53B	106.2 (10)
C23—C22—H22	119.9	O4B—C54B—H54C	110.5
N4—C23—C22	122.91 (15)	C53B—C54B—H54C	110.5
N4—C23—H23	118.5	O4B—C54B—H54D	110.5
C22—C23—H23	118.5	C53B—C54B—H54D	110.5
N4—C24—C20	123.90 (15)	H54C—C54B—H54D	108.7
N2—Fe1—N1—C2	−178.69 (15)	N3—C13—C17—C18	−179.45 (16)
N5—Fe1—N1—C2	88.25 (15)	C24—C13—C17—C18	2.5 (2)
N4—Fe1—N1—C2	−88.13 (14)	C16—C17—C18—C19	178.68 (18)
N6—Fe1—N1—C2	5.39 (15)	C13—C17—C18—C19	−1.0 (3)
N2—Fe1—N1—C1	2.84 (11)	C17—C18—C19—C20	−1.7 (3)
N5—Fe1—N1—C1	−90.22 (11)	C18—C19—C20—C24	2.9 (3)
N4—Fe1—N1—C1	93.40 (11)	C18—C19—C20—C21	−175.77 (18)
N6—Fe1—N1—C1	−173.08 (11)	C24—C20—C21—C22	−1.7 (2)
N1—Fe1—N2—C11	178.41 (15)	C19—C20—C21—C22	176.98 (17)
N5—Fe1—N2—C11	−91.46 (15)	C20—C21—C22—C23	3.1 (3)
N3—Fe1—N2—C11	1.33 (15)	C24—N4—C23—C22	−1.5 (2)
N4—Fe1—N2—C11	84.07 (15)	Fe1—N4—C23—C22	178.67 (12)
N1—Fe1—N2—C12	−2.24 (11)	C21—C22—C23—N4	−1.6 (3)
N5—Fe1—N2—C12	87.89 (11)	C23—N4—C24—C20	3.0 (2)
N3—Fe1—N2—C12	−179.32 (11)	Fe1—N4—C24—C20	−177.09 (13)
N4—Fe1—N2—C12	−96.58 (11)	C23—N4—C24—C13	−175.88 (15)
N2—Fe1—N3—C14	−86.56 (15)	Fe1—N4—C24—C13	4.02 (18)
N5—Fe1—N3—C14	6.72 (16)	C21—C20—C24—N4	−1.5 (2)
N4—Fe1—N3—C14	−177.17 (16)	C19—C20—C24—N4	179.82 (15)
N6—Fe1—N3—C14	89.57 (15)	C21—C20—C24—C13	177.38 (15)
N2—Fe1—N3—C13	94.75 (11)	C19—C20—C24—C13	−1.3 (2)
N5—Fe1—N3—C13	−171.97 (11)	N3—C13—C24—N4	−0.6 (2)
N4—Fe1—N3—C13	4.13 (11)	C17—C13—C24—N4	177.63 (15)
N6—Fe1—N3—C13	−89.12 (12)	N3—C13—C24—C20	−179.53 (15)
N2—Fe1—N4—C23	81.70 (15)	C17—C13—C24—C20	−1.3 (2)
N1—Fe1—N4—C23	−1.28 (15)	C26—N5—C25—C29	1.2 (2)
N3—Fe1—N4—C23	175.44 (16)	Fe1—N5—C25—C29	−177.37 (13)
N6—Fe1—N4—C23	−94.76 (15)	C26—N5—C25—C36	−178.73 (14)
N2—Fe1—N4—C24	−98.18 (11)	Fe1—N5—C25—C36	2.74 (17)
N1—Fe1—N4—C24	178.84 (11)	C25—N5—C26—C27	−0.5 (2)
N3—Fe1—N4—C24	−4.45 (11)	Fe1—N5—C26—C27	177.76 (13)
N6—Fe1—N4—C24	85.36 (11)	N5—C26—C27—C28	−0.5 (3)
N2—Fe1—N5—C26	2.50 (15)	C26—C27—C28—C29	0.7 (3)
N1—Fe1—N5—C26	85.43 (15)	N5—C25—C29—C28	−0.9 (2)
N3—Fe1—N5—C26	−91.49 (15)	C36—C25—C29—C28	178.99 (15)
N6—Fe1—N5—C26	178.61 (15)	N5—C25—C29—C30	179.70 (15)
N2—Fe1—N5—C25	−179.21 (11)	C36—C25—C29—C30	−0.4 (2)
N1—Fe1—N5—C25	−96.28 (11)	C27—C28—C29—C25	−0.1 (3)
N3—Fe1—N5—C25	86.80 (11)	C27—C28—C29—C30	179.28 (17)
N6—Fe1—N5—C25	−3.10 (11)	C25—C29—C30—C31	1.2 (3)
N1—Fe1—N6—C35	−87.10 (15)	C28—C29—C30—C31	−178.13 (18)
N5—Fe1—N6—C35	−177.22 (15)	C29—C30—C31—C32	−0.5 (3)
N3—Fe1—N6—C35	90.22 (15)	C30—C31—C32—C36	−1.1 (3)
N4—Fe1—N6—C35	7.53 (15)	C30—C31—C32—C33	178.55 (18)
N1—Fe1—N6—C36	93.05 (11)	C36—C32—C33—C34	−0.3 (3)
N5—Fe1—N6—C36	2.94 (11)	C31—C32—C33—C34	−179.89 (18)
N3—Fe1—N6—C36	−89.63 (11)	C32—C33—C34—C35	−0.6 (3)
N4—Fe1—N6—C36	−172.31 (11)	C36—N6—C35—C34	0.3 (2)
C2—N1—C1—C5	−0.7 (2)	Fe1—N6—C35—C34	−179.58 (13)
Fe1—N1—C1—C5	177.95 (13)	C33—C34—C35—N6	0.6 (3)
C2—N1—C1—C12	178.36 (14)	C35—N6—C36—C32	−1.2 (2)
Fe1—N1—C1—C12	−2.97 (17)	Fe1—N6—C36—C32	178.69 (13)
C1—N1—C2—C3	0.3 (2)	C35—N6—C36—C25	177.84 (14)
Fe1—N1—C2—C3	−178.13 (12)	Fe1—N6—C36—C25	−2.29 (17)
N1—C2—C3—C4	0.2 (3)	C33—C32—C36—N6	1.2 (3)
C2—C3—C4—C5	−0.3 (3)	C31—C32—C36—N6	−179.17 (15)
N1—C1—C5—C4	0.6 (2)	C33—C32—C36—C25	−177.78 (15)
C12—C1—C5—C4	−178.42 (15)	C31—C32—C36—C25	1.9 (2)
N1—C1—C5—C6	179.85 (15)	N5—C25—C36—N6	−0.3 (2)
C12—C1—C5—C6	0.8 (2)	C29—C25—C36—N6	179.81 (14)
C3—C4—C5—C1	−0.1 (2)	N5—C25—C36—C32	178.76 (15)
C3—C4—C5—C6	−179.25 (17)	C29—C25—C36—C32	−1.1 (2)
C1—C5—C6—C7	−1.0 (3)	C44—O1—C40—C38	−147.72 (17)
C4—C5—C6—C7	178.11 (17)	C44—O1—C40—C41	35.1 (2)
C5—C6—C7—C8	0.5 (3)	C37—C38—C40—O1	−162.11 (17)
C6—C7—C8—C12	0.3 (3)	C39—C38—C40—O1	9.9 (2)
C6—C7—C8—C9	−179.17 (17)	C37—C38—C40—C41	14.9 (3)
C12—C8—C9—C10	0.7 (2)	C39—C38—C40—C41	−173.01 (17)
C7—C8—C9—C10	−179.82 (17)	O1—C40—C41—C42	−168.39 (16)
C8—C9—C10—C11	0.2 (3)	C38—C40—C41—C42	14.8 (3)
C12—N2—C11—C10	0.0 (2)	O1—C40—C41—C43	16.1 (3)
Fe1—N2—C11—C10	179.29 (13)	C38—C40—C41—C43	−160.71 (18)
C9—C10—C11—N2	−0.5 (3)	C40—O1—C44—C45	155.79 (16)
C11—N2—C12—C8	1.0 (2)	O1—C44—C45—O2	63.3 (2)
Fe1—N2—C12—C8	−178.44 (13)	C46—C47—C49—O3A	−172.8 (2)
C11—N2—C12—C1	−179.29 (14)	C48—C47—C49—O3A	5.0 (3)
Fe1—N2—C12—C1	1.27 (17)	C46—C47—C49—C50	1.0 (4)
C9—C8—C12—N2	−1.3 (2)	C48—C47—C49—C50	178.8 (2)
C7—C8—C12—N2	179.14 (15)	C46—C47—C49—O3B	144.3 (5)
C9—C8—C12—C1	178.98 (15)	C48—C47—C49—O3B	−37.8 (5)
C7—C8—C12—C1	−0.6 (2)	O3A—C49—C50—C51	167.3 (2)
N1—C1—C12—N2	1.1 (2)	C47—C49—C50—C51	−6.4 (4)
C5—C1—C12—N2	−179.74 (14)	O3B—C49—C50—C51	−151.7 (5)
N1—C1—C12—C8	−179.14 (14)	O3A—C49—C50—C52	−9.9 (3)
C5—C1—C12—C8	0.0 (2)	C47—C49—C50—C52	176.3 (2)
C14—N3—C13—C17	−0.2 (2)	O3B—C49—C50—C52	31.1 (5)
Fe1—N3—C13—C17	178.71 (13)	C47—C49—O3A—C53A	−85.4 (3)
C14—N3—C13—C24	177.99 (15)	C50—C49—O3A—C53A	99.9 (3)
Fe1—N3—C13—C24	−3.13 (18)	O3B—C49—O3A—C53A	12.9 (7)
C13—N3—C14—C15	−0.4 (2)	C49—O3A—C53A—C54A	161.2 (2)
Fe1—N3—C14—C15	−179.04 (13)	O3A—C53A—C54A—O4A	61.2 (3)
N3—C14—C15—C16	0.2 (3)	O3A—C49—O3B—C53B	1.4 (8)
C14—C15—C16—C17	0.5 (3)	C47—C49—O3B—C53B	101.9 (11)
C15—C16—C17—C13	−1.0 (2)	C50—C49—O3B—C53B	−107.1 (10)
C15—C16—C17—C18	179.33 (17)	C49—O3B—C53B—C54B	155.5 (11)
N3—C13—C17—C16	0.9 (2)	O3B—C53B—C54B—O4B	64.2 (19)
C24—C13—C17—C16	−177.22 (15)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H1O···O1W	0.85	2.01	2.833 (2)	164
O1W—H1W···N8	0.85	2.38	3.190 (3)	160
O1W—H2W···N12	0.85	2.14	2.952 (2)	159
O4A—H2OA···N13^i	0.85	2.44	3.289 (5)	175
O4B—H2OB···N9^ii	0.85	2.24	3.023 (9)	154
C10—H10···N8^iii	0.95	2.45	3.376 (3)	166
C15—H15···N11	0.95	2.57	3.189 (3)	123
C19—H19···N10^iv	0.95	2.56	3.403 (3)	148
C21—H21···N10^iv	0.95	2.61	3.439 (2)	146
C28—H28···N14^v	0.95	2.48	3.224 (3)	135
C35—H35···O2	0.95	2.38	3.132 (2)	136

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