Crystal structure of di-aqua-[5,10,15,20-tetra-kis-(4-meth-oxy-phen-yl)porphyrinato-κ(4) N]iron(III) di-aqua-(18-crown-6)potassium bis-(tri-fluoro-methane-sulfonate)-18-crown-6 (1/2).

In the title compound, [Fe(III)(C48H36N4O2)(H2O)2][K(C12H24O6)(H2O)2](SO3CF3)2·2C12H24O6, the Fe(III) atom is situated on an inversion centre and is octa-hedrally coordin-ated by four pyrrole N atoms of the deprotenated 5,10,15,20-tetra-kis-(4-meth-oxy-phen-yl)porphyrinate ligand and two water mol-ecules. The average equatorial Fe-N(pyrrole) bond length [2.043 (6) Å] is consistent with a high-spin (S = 5/2) iron(III) metalloporphyrin derivative. The K(+) cation, which also lies on an inversion centre, is chelated by the six O atoms of one 18-crown-6 mol-ecule and is additionally coordinated by two water mol-ecules in a distorted hexa-gonal-bipyramidal geometry. In the crystal, the cations, anions and one non-coordinating 18-crown-6 mol-ecule are linked by classical O-H⋯O hydrogen bonds and non-conventional C-H⋯O hydrogen bonds, leading to a one-dimensional supra-molecular architecture along [10-1]. The crystal packing is further stabilized by weak C-H⋯π inter-actions involving pyrrole and phenyl rings of the porphyrins, as well as weak C-H⋯F contacts involving the (SO3CF3)(-) counter-ion and the 18-crown-6 mol-ecules.

Related literature

For the synthesis, see: Gismelseed et al. (1990 ▸). For related structures, see: Gismelseed et al. (1990 ▸); Denden et al. (2015 ▸); Scheidt et al. (1979 ▸, 1981 ▸); Cheng et al. (1994 ▸); Xu et al. (2011 ▸); Ben Haj Hassen et al. (2014 ▸).

Experimental

Crystal data

[Fe(C48H36N4O4)(H2O)2][K(C12H24O6)(H2O)2](CF3SO3)2·2C12H24O6

M = 1990.89

Triclinic,

a = 12.1294 (4) Å

b = 14.1636 (6) Å

c = 15.5934 (5) Å

α = 84.081 (3)°

β = 72.567 (2)°

γ = 64.895 (2)°

V = 2313.50 (15) Å3

Z = 1

Mo Kα radiation

μ = 0.35 mm−1

T = 115 K

0.52 × 0.50 × 0.50 mm

Data collection

Nonius Kappa APEXII diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2012 ▸) T min = 0.685, T max = 0.746

63523 measured reflections

10707 independent reflections

8615 reflections with I > 2σ(I)

R int = 0.033

Refinement

R[F 2 > 2σ(F 2)] = 0.050

wR(F 2) = 0.146

S = 1.07

10700 reflections

602 parameters

H-atom parameters constrained

Δρmax = 0.57 e Å−3

Δρmin = −1.75 e Å−3

Data collection: APEX2 (Bruker, 2013 ▸); cell refinement: SAINT (Bruker, 2013 ▸); data reduction: SAINT; program(s) used to solve structure: olex2.solve (Bourhis et al., 2015 ▸); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▸); molecular graphics: OLEX2 (Dolomanov et al., 2009 ▸); software used to prepare material for publication: OLEX2.

Crystal structure: contains datablock(s) I, 2R. DOI: 10.1107/S2056989015021039/im2471sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S2056989015021039/im2471Isup2.hkl

Click here for additional data file.

ORTEP III 2 2 + 2 2 + 3 3 − x y z . DOI: 10.1107/S2056989015021039/im2471fig1.tif

An ORTEP view of the [FeIII(TMPP)(H2O)2]+ and [K(18-crown-6)(H2O)2]+ cations, the (SO3CF3)− anion and the 18-crown-6 mol­ecule. Displacement ellipsoids are drawn at 50% probability level. H atoms have been omitted for clarity. [Symmetry code: (i) 1 + x, y, z].

Click here for additional data file.

b Cg . DOI: 10.1107/S2056989015021039/im2471fig2.tif

A drawing showing the one-dimensional supra­molecular structure of the title compound viewed down the b axis. The O—H⋯O classic H bonds are drawn as dashed light blue lines, the C—H⋯O contacts as dashed dark red lines while the C—H⋯Cg inter­molecular inter­actions are shown as dashed green lines.

CCDC reference: 976053

Additional supporting information: crystallographic information; 3D view; checkCIF report

[Fe(C48H36N4O4)(H2O)2][K(C12H24O6)(H2O)2](CF3SO3)2·2C12H24O6	Z = 1
Mr = 1990.89	F(000) = 1047
Triclinic, P1	Dx = 1.429 Mg m−3
a = 12.1294 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 14.1636 (6) Å	Cell parameters from 9914 reflections
c = 15.5934 (5) Å	θ = 2.6–27.6°
α = 84.081 (3)°	µ = 0.35 mm−1
β = 72.567 (2)°	T = 115 K
γ = 64.895 (2)°	Cube, dark blue
V = 2313.50 (15) Å3	0.52 × 0.50 × 0.50 mm

Nonius Kappa APEXII diffractometer	10707 independent reflections
Radiation source: X-ray tube, Siemens KFF Mo 2K-180	8615 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.033
Detector resolution: 512 x 512 pixels mm-1	θmax = 27.6°, θmin = 1.4°
φ and ω scans	h = −15→15
Absorption correction: multi-scan (SADABS; Bruker, 2012)	k = −18→18
Tmin = 0.685, Tmax = 0.746	l = −20→20
63523 measured reflections

Refinement on F2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.050	H-atom parameters constrained
wR(F2) = 0.146	w = 1/[σ2(Fo2) + (0.0677P)2 + 3.3297P] where P = (Fo2 + 2Fc2)/3
S = 1.07	(Δ/σ)max < 0.001
10700 reflections	Δρmax = 0.57 e Å−3
602 parameters	Δρmin = −1.75 e Å−3

Experimental. Absorption correction: SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0499 before and 0.0451 after correction. The Ratio of minimum to maximum transmission is 0.9191. The λ/2 correction factor is 0.0015.

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.

	x	y	z	Uiso*/Ueq
C1	1.20881 (18)	0.42471 (15)	0.59436 (13)	0.0125 (4)
C2	1.2657 (2)	0.46241 (16)	0.64338 (14)	0.0155 (4)
H2	1.3348	0.4212	0.6669	0.019*
C3	1.2026 (2)	0.56745 (16)	0.64990 (14)	0.0159 (4)
H3	1.2186	0.6136	0.6796	0.019*
C4	1.10711 (19)	0.59648 (15)	0.60380 (13)	0.0124 (4)
C5	1.02670 (19)	0.69995 (15)	0.59077 (13)	0.0128 (4)
C6	0.93703 (19)	0.72775 (15)	0.54243 (13)	0.0126 (4)
C7	0.8508 (2)	0.83289 (16)	0.53189 (14)	0.0154 (4)
H7	0.8481	0.8947	0.5527	0.018*
C8	0.7741 (2)	0.82731 (16)	0.48687 (14)	0.0160 (4)
H8	0.7079	0.8845	0.4699	0.019*
C9	0.81131 (19)	0.71873 (15)	0.46954 (13)	0.0127 (4)
C10	0.75323 (19)	0.68074 (15)	0.42513 (13)	0.0127 (4)
C11	0.63875 (19)	0.75727 (15)	0.39930 (14)	0.0136 (4)
C12	0.6415 (2)	0.78155 (17)	0.31039 (15)	0.0179 (4)
H12	0.7195	0.7525	0.2645	0.021*
C13	0.5315 (2)	0.84799 (17)	0.28738 (15)	0.0202 (4)
H13	0.5348	0.8646	0.2263	0.024*
C14	0.4173 (2)	0.88964 (16)	0.35441 (16)	0.0201 (4)
C15	0.4140 (2)	0.86738 (18)	0.44410 (16)	0.0230 (5)
H15	0.3362	0.8969	0.4902	0.028*
C16	0.5238 (2)	0.80237 (17)	0.46579 (15)	0.0184 (4)
H16	0.5211	0.7881	0.5271	0.022*
C17	0.3015 (3)	0.9781 (2)	0.24935 (19)	0.0339 (6)
H17A	0.3293	0.9142	0.2145	0.051*
H17B	0.3591	1.0120	0.2231	0.051*
H17C	0.2152	1.0255	0.2482	0.051*
C18	1.03715 (19)	0.78442 (15)	0.63316 (14)	0.0139 (4)
C19	1.0706 (2)	0.86013 (16)	0.58204 (15)	0.0170 (4)
H19	1.0844	0.8597	0.5188	0.020*
C20	1.0840 (2)	0.93562 (17)	0.62209 (15)	0.0194 (4)
H20	1.1058	0.9871	0.5865	0.023*
C21	1.0655 (2)	0.93647 (16)	0.71476 (16)	0.0191 (4)
C22	1.0296 (2)	0.86335 (17)	0.76751 (15)	0.0178 (4)
H22	1.0150	0.8645	0.8308	0.021*
C23	1.0154 (2)	0.78829 (16)	0.72589 (14)	0.0158 (4)
H23	0.9903	0.7385	0.7618	0.019*
C24	1.0669 (3)	1.0151 (2)	0.8425 (2)	0.0389 (7)
H24A	1.0857	1.0712	0.8573	0.058*
H24B	1.1243	0.9482	0.8602	0.058*
H24C	0.9788	1.0278	0.8748	0.058*
N1	1.11191 (16)	0.50834 (13)	0.57123 (11)	0.0115 (3)
N2	1.08769 (16)	0.34051 (13)	0.49707 (11)	0.0117 (3)
O1	1.08434 (18)	1.01222 (13)	0.74747 (12)	0.0272 (4)
O2	0.30280 (16)	0.95252 (14)	0.34014 (12)	0.0308 (4)
O3	1.13810 (14)	0.49687 (11)	0.37896 (10)	0.0154 (3)
H3A	1.1366	0.5587	0.3672	0.023*
H3B	1.1244	0.4756	0.3342	0.023*
Fe1	1.0000	0.5000	0.5000	0.01050 (10)
C32	0.5833 (2)	0.3301 (2)	0.33522 (18)	0.0273 (5)
H32A	0.6263	0.3492	0.2759	0.033*
H32B	0.6491	0.2844	0.3644	0.033*
C33	0.4953 (2)	0.4268 (2)	0.39253 (17)	0.0268 (5)
H33A	0.4302	0.4120	0.4404	0.032*
H33B	0.5439	0.4477	0.4217	0.032*
C34	0.3596 (2)	0.6035 (2)	0.39343 (18)	0.0280 (5)
H34A	0.4150	0.6242	0.4154	0.034*
H34B	0.2979	0.5914	0.4463	0.034*
C35	0.2903 (2)	0.6890 (2)	0.33939 (18)	0.0278 (5)
H35A	0.2540	0.7568	0.3719	0.033*
H35B	0.3498	0.6923	0.2809	0.033*
C36	0.1311 (3)	0.7425 (2)	0.26473 (19)	0.0321 (6)
H36A	0.1951	0.7427	0.2078	0.038*
H36B	0.0871	0.8137	0.2921	0.038*
C37	0.0371 (2)	0.7098 (2)	0.24680 (19)	0.0304 (6)
H37A	−0.0241	0.7059	0.3041	0.037*
H37B	−0.0107	0.7613	0.2087	0.037*
C38	0.0238 (2)	0.5666 (2)	0.19171 (17)	0.0260 (5)
H38A	−0.0228	0.6071	0.1483	0.031*
H38B	−0.0390	0.5687	0.2501	0.031*
C39	0.1033 (3)	0.4563 (2)	0.15811 (17)	0.0275 (5)
H39A	0.0506	0.4272	0.1421	0.033*
H39B	0.1725	0.4536	0.1036	0.033*
C40	0.2700 (2)	0.3065 (2)	0.18906 (17)	0.0282 (5)
H40A	0.3348	0.3289	0.1496	0.034*
H40B	0.2526	0.2643	0.1523	0.034*
C41	0.3176 (2)	0.2432 (2)	0.26226 (18)	0.0318 (6)
H41A	0.3257	0.2870	0.3036	0.038*
H41B	0.2587	0.2124	0.2971	0.038*
C42	0.5169 (2)	0.1182 (2)	0.27862 (18)	0.0294 (5)
H42A	0.5746	0.0451	0.2583	0.035*
H42B	0.4631	0.1169	0.3403	0.035*
C43	0.5944 (2)	0.1764 (2)	0.28063 (18)	0.0291 (5)
H43A	0.6574	0.1363	0.3137	0.035*
H43B	0.6409	0.1852	0.2185	0.035*
O7	0.19160 (16)	0.66968 (13)	0.32484 (12)	0.0257 (4)
O8	0.10530 (16)	0.61021 (13)	0.20216 (12)	0.0255 (4)
O9	0.15575 (16)	0.39614 (13)	0.22710 (11)	0.0232 (3)
O10	0.43816 (17)	0.16351 (15)	0.22068 (12)	0.0314 (4)
O11	0.51346 (16)	0.27633 (13)	0.32361 (11)	0.0244 (4)
O12	0.43455 (16)	0.51013 (13)	0.33994 (12)	0.0254 (4)
C26	0.7238 (3)	0.4969 (3)	0.1142 (2)	0.0439 (7)
H26A	0.6682	0.4911	0.1738	0.053*
H26B	0.7845	0.5216	0.1236	0.053*
C27	0.5816 (3)	0.6691 (3)	0.1040 (2)	0.0412 (7)
H27A	0.6420	0.6962	0.1101	0.049*
H27B	0.5284	0.6645	0.1649	0.049*
C28	0.5003 (3)	0.7409 (2)	0.0500 (2)	0.0390 (7)
H28A	0.4569	0.8119	0.0778	0.047*
H28B	0.5535	0.7443	−0.0114	0.047*
C29	0.3298 (3)	0.7757 (3)	−0.0060 (2)	0.0472 (8)
H29A	0.3819	0.7793	−0.0677	0.057*
H29B	0.2867	0.8465	0.0221	0.057*
C30	0.2338 (3)	0.7386 (2)	−0.0098 (2)	0.0452 (8)
H30A	0.1869	0.7288	0.0519	0.054*
H30B	0.1721	0.7911	−0.0389	0.054*
C31	0.2060 (3)	0.6066 (3)	−0.0667 (2)	0.0431 (7)
H31A	0.1494	0.6566	−0.1006	0.052*
H31B	0.1531	0.6004	−0.0061	0.052*
O13	0.64972 (18)	0.56855 (16)	0.06167 (12)	0.0327 (4)
O14	0.4091 (2)	0.70619 (16)	0.04488 (14)	0.0374 (5)
O15	0.29575 (19)	0.64266 (17)	−0.05957 (14)	0.0385 (5)
O16	0.38103 (19)	0.49681 (16)	0.15978 (16)	0.0418 (5)
H16A	0.3025	0.5226	0.1938	0.063*
H16B	0.4320	0.4940	0.1904	0.063*
K1	0.5000	0.5000	0.0000	0.0464 (2)
C25	0.2987 (3)	0.0736 (2)	0.9826 (2)	0.0363 (6)
O4	0.1767 (2)	0.2174 (2)	0.89228 (15)	0.0566 (7)
O5	0.0631 (2)	0.1369 (2)	1.00466 (16)	0.0538 (6)
O6	0.1311 (3)	0.25214 (18)	1.05230 (17)	0.0550 (7)
F1	0.3295 (2)	0.00132 (16)	0.92180 (14)	0.0645 (6)
F2	0.3945 (2)	0.1004 (2)	0.9639 (2)	0.0909 (10)
F3	0.2917 (2)	0.02755 (16)	1.06154 (14)	0.0636 (6)
S1	0.15173 (6)	0.18346 (5)	0.98227 (4)	0.02864 (15)

	U11	U22	U33	U12	U13	U23
C1	0.0104 (9)	0.0131 (9)	0.0134 (9)	−0.0034 (7)	−0.0047 (7)	0.0003 (7)
C2	0.0136 (9)	0.0157 (10)	0.0185 (10)	−0.0045 (8)	−0.0082 (8)	−0.0007 (8)
C3	0.0142 (9)	0.0154 (10)	0.0200 (10)	−0.0050 (8)	−0.0085 (8)	−0.0016 (8)
C4	0.0122 (9)	0.0140 (9)	0.0119 (9)	−0.0060 (8)	−0.0035 (7)	−0.0007 (7)
C5	0.0145 (9)	0.0118 (9)	0.0128 (9)	−0.0062 (8)	−0.0034 (7)	−0.0004 (7)
C6	0.0134 (9)	0.0105 (9)	0.0121 (9)	−0.0037 (7)	−0.0029 (7)	0.0001 (7)
C7	0.0171 (10)	0.0101 (9)	0.0188 (10)	−0.0041 (8)	−0.0071 (8)	0.0001 (7)
C8	0.0168 (10)	0.0113 (9)	0.0185 (10)	−0.0033 (8)	−0.0069 (8)	0.0006 (7)
C9	0.0122 (9)	0.0103 (9)	0.0127 (9)	−0.0019 (7)	−0.0036 (7)	−0.0001 (7)
C10	0.0103 (9)	0.0134 (9)	0.0130 (9)	−0.0027 (7)	−0.0047 (7)	0.0009 (7)
C11	0.0130 (9)	0.0100 (9)	0.0180 (10)	−0.0026 (7)	−0.0075 (8)	−0.0001 (7)
C12	0.0134 (10)	0.0184 (10)	0.0170 (10)	−0.0013 (8)	−0.0052 (8)	−0.0005 (8)
C13	0.0219 (11)	0.0173 (10)	0.0188 (10)	−0.0018 (9)	−0.0110 (9)	−0.0006 (8)
C14	0.0165 (10)	0.0127 (10)	0.0274 (12)	0.0026 (8)	−0.0127 (9)	−0.0038 (8)
C15	0.0146 (10)	0.0238 (11)	0.0224 (11)	0.0000 (9)	−0.0037 (9)	−0.0055 (9)
C16	0.0175 (10)	0.0177 (10)	0.0160 (10)	−0.0026 (8)	−0.0057 (8)	−0.0007 (8)
C17	0.0310 (14)	0.0269 (13)	0.0375 (15)	0.0054 (11)	−0.0257 (12)	−0.0027 (11)
C18	0.0109 (9)	0.0117 (9)	0.0183 (10)	−0.0025 (7)	−0.0057 (8)	−0.0016 (7)
C19	0.0165 (10)	0.0161 (10)	0.0171 (10)	−0.0057 (8)	−0.0045 (8)	0.0001 (8)
C20	0.0192 (10)	0.0152 (10)	0.0252 (11)	−0.0082 (8)	−0.0069 (9)	0.0014 (8)
C21	0.0178 (10)	0.0121 (9)	0.0282 (12)	−0.0021 (8)	−0.0120 (9)	−0.0045 (8)
C22	0.0183 (10)	0.0159 (10)	0.0176 (10)	−0.0027 (8)	−0.0082 (8)	−0.0031 (8)
C23	0.0157 (10)	0.0129 (9)	0.0170 (10)	−0.0036 (8)	−0.0054 (8)	0.0004 (7)
C24	0.0619 (19)	0.0242 (13)	0.0409 (16)	−0.0130 (13)	−0.0347 (15)	−0.0038 (11)
N1	0.0107 (8)	0.0098 (7)	0.0128 (8)	−0.0025 (6)	−0.0043 (6)	−0.0005 (6)
N2	0.0116 (8)	0.0110 (8)	0.0120 (8)	−0.0034 (6)	−0.0044 (6)	0.0006 (6)
O1	0.0375 (10)	0.0175 (8)	0.0359 (10)	−0.0113 (7)	−0.0220 (8)	−0.0024 (7)
O2	0.0201 (8)	0.0276 (9)	0.0339 (10)	0.0089 (7)	−0.0179 (7)	−0.0076 (7)
O3	0.0165 (7)	0.0148 (7)	0.0139 (7)	−0.0062 (6)	−0.0033 (6)	0.0001 (5)
Fe1	0.01064 (19)	0.00882 (19)	0.01182 (19)	−0.00256 (15)	−0.00491 (15)	−0.00027 (14)
C32	0.0217 (12)	0.0300 (13)	0.0318 (13)	−0.0119 (10)	−0.0087 (10)	0.0036 (10)
C33	0.0262 (12)	0.0302 (13)	0.0277 (12)	−0.0144 (10)	−0.0098 (10)	0.0041 (10)
C34	0.0227 (12)	0.0303 (13)	0.0296 (13)	−0.0110 (10)	−0.0032 (10)	−0.0057 (10)
C35	0.0237 (12)	0.0250 (12)	0.0344 (13)	−0.0127 (10)	−0.0028 (10)	−0.0019 (10)
C36	0.0352 (14)	0.0196 (12)	0.0389 (15)	−0.0095 (11)	−0.0124 (12)	0.0084 (10)
C37	0.0266 (13)	0.0219 (12)	0.0355 (14)	−0.0037 (10)	−0.0102 (11)	0.0067 (10)
C38	0.0233 (12)	0.0298 (13)	0.0248 (12)	−0.0095 (10)	−0.0105 (10)	0.0051 (10)
C39	0.0301 (13)	0.0314 (13)	0.0214 (11)	−0.0113 (11)	−0.0107 (10)	0.0026 (10)
C40	0.0273 (13)	0.0254 (12)	0.0234 (12)	−0.0035 (10)	−0.0038 (10)	−0.0072 (9)
C41	0.0241 (12)	0.0348 (14)	0.0246 (12)	−0.0003 (11)	−0.0058 (10)	−0.0064 (10)
C42	0.0259 (13)	0.0230 (12)	0.0327 (13)	−0.0013 (10)	−0.0109 (10)	−0.0043 (10)
C43	0.0215 (12)	0.0299 (13)	0.0273 (13)	−0.0030 (10)	−0.0052 (10)	−0.0035 (10)
O7	0.0238 (8)	0.0226 (8)	0.0301 (9)	−0.0106 (7)	−0.0074 (7)	0.0068 (7)
O8	0.0211 (8)	0.0247 (9)	0.0267 (9)	−0.0075 (7)	−0.0055 (7)	0.0040 (7)
O9	0.0223 (8)	0.0226 (8)	0.0189 (8)	−0.0041 (7)	−0.0050 (6)	−0.0010 (6)
O10	0.0217 (9)	0.0352 (10)	0.0270 (9)	0.0008 (8)	−0.0079 (7)	−0.0098 (8)
O11	0.0210 (8)	0.0259 (9)	0.0248 (8)	−0.0095 (7)	−0.0042 (7)	−0.0007 (7)
O12	0.0246 (9)	0.0244 (9)	0.0260 (9)	−0.0097 (7)	−0.0061 (7)	0.0007 (7)
C26	0.0436 (17)	0.066 (2)	0.0354 (15)	−0.0302 (16)	−0.0206 (13)	0.0076 (14)
C27	0.0373 (16)	0.0532 (18)	0.0305 (14)	−0.0210 (14)	0.0033 (12)	−0.0177 (13)
C28	0.0417 (16)	0.0365 (15)	0.0330 (15)	−0.0189 (13)	0.0053 (12)	−0.0104 (12)
C29	0.0525 (19)	0.0336 (16)	0.0535 (19)	−0.0162 (15)	−0.0198 (16)	0.0167 (14)
C30	0.0379 (16)	0.0346 (16)	0.0523 (19)	−0.0059 (13)	−0.0160 (14)	0.0147 (14)
C31	0.0319 (15)	0.0553 (19)	0.0440 (17)	−0.0172 (14)	−0.0187 (13)	0.0138 (14)
O13	0.0335 (10)	0.0413 (11)	0.0253 (9)	−0.0179 (9)	−0.0066 (8)	−0.0021 (8)
O14	0.0393 (11)	0.0363 (11)	0.0370 (11)	−0.0179 (9)	−0.0101 (9)	0.0066 (8)
O15	0.0311 (10)	0.0456 (12)	0.0395 (11)	−0.0164 (9)	−0.0126 (9)	0.0090 (9)
O16	0.0235 (10)	0.0375 (11)	0.0629 (14)	−0.0106 (9)	−0.0127 (9)	0.0002 (10)
K1	0.0438 (5)	0.0525 (6)	0.0406 (5)	−0.0206 (5)	−0.0075 (4)	0.0003 (4)
C25	0.0344 (15)	0.0311 (14)	0.0418 (16)	−0.0133 (12)	−0.0127 (12)	0.0118 (12)
O4	0.0476 (14)	0.0621 (15)	0.0347 (12)	−0.0033 (12)	−0.0124 (10)	0.0224 (11)
O5	0.0368 (12)	0.0881 (19)	0.0431 (13)	−0.0349 (13)	−0.0009 (10)	−0.0176 (12)
O6	0.0767 (18)	0.0347 (12)	0.0575 (15)	−0.0124 (12)	−0.0361 (13)	−0.0112 (10)
F1	0.0709 (15)	0.0407 (11)	0.0472 (12)	−0.0009 (10)	0.0011 (10)	−0.0089 (9)
F2	0.0396 (12)	0.0733 (16)	0.173 (3)	−0.0298 (12)	−0.0521 (16)	0.0453 (18)
F3	0.0876 (16)	0.0455 (11)	0.0465 (11)	−0.0116 (11)	−0.0333 (11)	0.0187 (9)
S1	0.0270 (3)	0.0356 (3)	0.0222 (3)	−0.0087 (3)	−0.0109 (2)	−0.0017 (2)

C1—N1	1.378 (2)	C35—O7	1.419 (3)
C1—C10i	1.400 (3)	C35—H35A	0.9900
C1—C2	1.434 (3)	C35—H35B	0.9900
C2—C3	1.352 (3)	C36—O7	1.432 (3)
C2—H2	0.9500	C36—C37	1.502 (4)
C3—C4	1.436 (3)	C36—H36A	0.9900
C3—H3	0.9500	C36—H36B	0.9900
C4—N1	1.368 (3)	C37—O8	1.423 (3)
C4—C5	1.409 (3)	C37—H37A	0.9900
C5—C6	1.405 (3)	C37—H37B	0.9900
C5—C18	1.492 (3)	C38—O8	1.422 (3)
C6—N2i	1.372 (3)	C38—C39	1.494 (4)
C6—C7	1.439 (3)	C38—H38A	0.9900
C7—C8	1.352 (3)	C38—H38B	0.9900
C7—H7	0.9500	C39—O9	1.431 (3)
C8—C9	1.437 (3)	C39—H39A	0.9900
C8—H8	0.9500	C39—H39B	0.9900
C9—N2i	1.377 (2)	C40—O9	1.433 (3)
C9—C10	1.399 (3)	C40—C41	1.478 (4)
C10—C1i	1.400 (3)	C40—H40A	0.9900
C10—C11	1.494 (3)	C40—H40B	0.9900
C11—C12	1.388 (3)	C41—O10	1.419 (3)
C11—C16	1.393 (3)	C41—H41A	0.9900
C12—C13	1.395 (3)	C41—H41B	0.9900
C12—H12	0.9500	C42—O10	1.421 (3)
C13—C14	1.388 (3)	C42—C43	1.499 (4)
C13—H13	0.9500	C42—H42A	0.9900
C14—O2	1.366 (3)	C42—H42B	0.9900
C14—C15	1.394 (3)	C43—O11	1.427 (3)
C15—C16	1.379 (3)	C43—H43A	0.9900
C15—H15	0.9500	C43—H43B	0.9900
C16—H16	0.9500	C26—O13	1.416 (4)
C17—O2	1.428 (3)	C26—C31ii	1.486 (5)
C17—H17A	0.9800	C26—H26A	0.9900
C17—H17B	0.9800	C26—H26B	0.9900
C17—H17C	0.9800	C27—O13	1.419 (4)
C18—C23	1.393 (3)	C27—C28	1.479 (5)
C18—C19	1.396 (3)	C27—H27A	0.9900
C19—C20	1.380 (3)	C27—H27B	0.9900
C19—H19	0.9500	C28—O14	1.413 (4)
C20—C21	1.395 (3)	C28—H28A	0.9900
C20—H20	0.9500	C28—H28B	0.9900
C21—O1	1.362 (3)	C29—O14	1.420 (4)
C21—C22	1.389 (3)	C29—C30	1.484 (5)
C22—C23	1.395 (3)	C29—H29A	0.9900
C22—H22	0.9500	C29—H29B	0.9900
C23—H23	0.9500	C30—O15	1.419 (4)
C24—O1	1.434 (3)	C30—H30A	0.9900
C24—H24A	0.9800	C30—H30B	0.9900
C24—H24B	0.9800	C31—O15	1.420 (4)
C24—H24C	0.9800	C31—C26ii	1.486 (5)
N1—Fe1	2.0388 (16)	C31—H31A	0.9900
N2—C6i	1.372 (3)	C31—H31B	0.9900
N2—C9i	1.377 (2)	O13—K1	2.8108 (19)
N2—Fe1	2.0468 (16)	O14—K1	2.731 (2)
O3—Fe1	2.1048 (14)	O15—K1	2.798 (2)
O3—H3A	0.8699	O16—K1	2.484 (2)
O3—H3B	0.8715	O16—H16A	0.8742
Fe1—N1i	2.0387 (16)	O16—H16B	0.8734
Fe1—N2i	2.0469 (16)	K1—O16ii	2.484 (2)
Fe1—O3i	2.1049 (14)	K1—O14ii	2.731 (2)
C32—O11	1.414 (3)	K1—O15ii	2.798 (2)
C32—C33	1.501 (4)	K1—O13ii	2.8108 (19)
C32—H32A	0.9900	K1—H16B	2.8356
C32—H32B	0.9900	C25—F2	1.314 (4)
C33—O12	1.426 (3)	C25—F1	1.323 (4)
C33—H33A	0.9900	C25—F3	1.329 (3)
C33—H33B	0.9900	C25—S1	1.803 (3)
C34—O12	1.423 (3)	O4—S1	1.422 (2)
C34—C35	1.495 (4)	O5—S1	1.429 (2)
C34—H34A	0.9900	O6—S1	1.432 (2)
C34—H34B	0.9900
N1—C1—C10i	126.52 (18)	H37A—C37—H37B	108.4
N1—C1—C2	109.00 (17)	O8—C38—C39	108.3 (2)
C10i—C1—C2	124.47 (18)	O8—C38—H38A	110.0
C3—C2—C1	107.28 (18)	C39—C38—H38A	110.0
C3—C2—H2	126.4	O8—C38—H38B	110.0
C1—C2—H2	126.4	C39—C38—H38B	110.0
C2—C3—C4	107.47 (18)	H38A—C38—H38B	108.4
C2—C3—H3	126.3	O9—C39—C38	108.9 (2)
C4—C3—H3	126.3	O9—C39—H39A	109.9
N1—C4—C5	126.13 (18)	C38—C39—H39A	109.9
N1—C4—C3	109.11 (17)	O9—C39—H39B	109.9
C5—C4—C3	124.69 (18)	C38—C39—H39B	109.9
C6—C5—C4	124.34 (18)	H39A—C39—H39B	108.3
C6—C5—C18	118.69 (17)	O9—C40—C41	109.3 (2)
C4—C5—C18	116.97 (18)	O9—C40—H40A	109.8
N2i—C6—C5	125.68 (18)	C41—C40—H40A	109.8
N2i—C6—C7	109.38 (17)	O9—C40—H40B	109.8
C5—C6—C7	124.83 (18)	C41—C40—H40B	109.8
C8—C7—C6	107.28 (18)	H40A—C40—H40B	108.3
C8—C7—H7	126.4	O10—C41—C40	106.6 (2)
C6—C7—H7	126.4	O10—C41—H41A	110.4
C7—C8—C9	107.27 (18)	C40—C41—H41A	110.4
C7—C8—H8	126.4	O10—C41—H41B	110.4
C9—C8—H8	126.4	C40—C41—H41B	110.4
N2i—C9—C10	126.08 (18)	H41A—C41—H41B	108.6
N2i—C9—C8	109.32 (17)	O10—C42—C43	112.4 (2)
C10—C9—C8	124.60 (18)	O10—C42—H42A	109.1
C9—C10—C1i	124.99 (18)	C43—C42—H42A	109.1
C9—C10—C11	118.12 (18)	O10—C42—H42B	109.1
C1i—C10—C11	116.85 (17)	C43—C42—H42B	109.1
C12—C11—C16	118.53 (19)	H42A—C42—H42B	107.9
C12—C11—C10	122.08 (18)	O11—C43—C42	109.9 (2)
C16—C11—C10	119.32 (18)	O11—C43—H43A	109.7
C11—C12—C13	121.1 (2)	C42—C43—H43A	109.7
C11—C12—H12	119.5	O11—C43—H43B	109.7
C13—C12—H12	119.5	C42—C43—H43B	109.7
C14—C13—C12	119.5 (2)	H43A—C43—H43B	108.2
C14—C13—H13	120.3	C35—O7—C36	111.93 (19)
C12—C13—H13	120.3	C38—O8—C37	112.56 (19)
O2—C14—C13	124.9 (2)	C39—O9—C40	110.73 (18)
O2—C14—C15	115.2 (2)	C41—O10—C42	114.24 (19)
C13—C14—C15	119.9 (2)	C32—O11—C43	111.96 (19)
C16—C15—C14	119.9 (2)	C34—O12—C33	110.40 (19)
C16—C15—H15	120.1	O13—C26—C31ii	108.9 (2)
C14—C15—H15	120.1	O13—C26—H26A	109.9
C15—C16—C11	121.1 (2)	C31ii—C26—H26A	109.9
C15—C16—H16	119.4	O13—C26—H26B	109.9
C11—C16—H16	119.4	C31ii—C26—H26B	109.9
O2—C17—H17A	109.5	H26A—C26—H26B	108.3
O2—C17—H17B	109.5	O13—C27—C28	109.9 (2)
H17A—C17—H17B	109.5	O13—C27—H27A	109.7
O2—C17—H17C	109.5	C28—C27—H27A	109.7
H17A—C17—H17C	109.5	O13—C27—H27B	109.7
H17B—C17—H17C	109.5	C28—C27—H27B	109.7
C23—C18—C19	118.14 (19)	H27A—C27—H27B	108.2
C23—C18—C5	120.10 (18)	O14—C28—C27	110.3 (2)
C19—C18—C5	121.75 (19)	O14—C28—H28A	109.6
C20—C19—C18	120.9 (2)	C27—C28—H28A	109.6
C20—C19—H19	119.5	O14—C28—H28B	109.6
C18—C19—H19	119.5	C27—C28—H28B	109.6
C19—C20—C21	120.1 (2)	H28A—C28—H28B	108.1
C19—C20—H20	119.9	O14—C29—C30	109.6 (2)
C21—C20—H20	119.9	O14—C29—H29A	109.7
O1—C21—C22	124.2 (2)	C30—C29—H29A	109.7
O1—C21—C20	115.7 (2)	O14—C29—H29B	109.7
C22—C21—C20	120.1 (2)	C30—C29—H29B	109.7
C21—C22—C23	118.8 (2)	H29A—C29—H29B	108.2
C21—C22—H22	120.6	O15—C30—C29	109.3 (3)
C23—C22—H22	120.6	O15—C30—H30A	109.8
C18—C23—C22	121.8 (2)	C29—C30—H30A	109.8
C18—C23—H23	119.1	O15—C30—H30B	109.8
C22—C23—H23	119.1	C29—C30—H30B	109.8
O1—C24—H24A	109.5	H30A—C30—H30B	108.3
O1—C24—H24B	109.5	O15—C31—C26ii	108.4 (3)
H24A—C24—H24B	109.5	O15—C31—H31A	110.0
O1—C24—H24C	109.5	C26ii—C31—H31A	110.0
H24A—C24—H24C	109.5	O15—C31—H31B	110.0
H24B—C24—H24C	109.5	C26ii—C31—H31B	110.0
C4—N1—C1	107.13 (16)	H31A—C31—H31B	108.4
C4—N1—Fe1	127.17 (13)	C26—O13—C27	111.1 (2)
C1—N1—Fe1	125.70 (13)	C26—O13—K1	115.41 (17)
C6i—N2—C9i	106.74 (16)	C27—O13—K1	113.69 (16)
C6i—N2—Fe1	127.25 (13)	C28—O14—C29	110.4 (2)
C9i—N2—Fe1	125.93 (13)	C28—O14—K1	115.77 (17)
C21—O1—C24	117.2 (2)	C29—O14—K1	114.69 (19)
C14—O2—C17	117.2 (2)	C30—O15—C31	110.7 (2)
Fe1—O3—H3A	110.7	C30—O15—K1	111.85 (17)
Fe1—O3—H3B	110.7	C31—O15—K1	116.69 (17)
H3A—O3—H3B	108.2	K1—O16—H16A	138.5
N1i—Fe1—N1	180.00 (6)	K1—O16—H16B	104.8
N1i—Fe1—N2	89.38 (7)	H16A—O16—H16B	109.9
N1—Fe1—N2	90.62 (7)	O16ii—K1—O16	180.0
N1i—Fe1—N2i	90.63 (7)	O16ii—K1—O14ii	81.03 (6)
N1—Fe1—N2i	89.37 (7)	O16—K1—O14ii	98.97 (6)
N2—Fe1—N2i	180.0	O16ii—K1—O14	98.97 (6)
N1i—Fe1—O3	89.90 (6)	O16—K1—O14	81.03 (6)
N1—Fe1—O3	90.10 (6)	O14ii—K1—O14	180.0
N2—Fe1—O3	87.90 (6)	O16ii—K1—O15ii	97.81 (6)
N2i—Fe1—O3	92.10 (6)	O16—K1—O15ii	82.19 (6)
N1i—Fe1—O3i	90.10 (6)	O14ii—K1—O15ii	61.71 (6)
N1—Fe1—O3i	89.90 (6)	O14—K1—O15ii	118.29 (6)
N2—Fe1—O3i	92.10 (6)	O16ii—K1—O15	82.19 (6)
N2i—Fe1—O3i	87.90 (6)	O16—K1—O15	97.81 (6)
O3—Fe1—O3i	180.00 (8)	O14ii—K1—O15	118.29 (6)
O11—C32—C33	109.6 (2)	O14—K1—O15	61.71 (6)
O11—C32—H32A	109.8	O15ii—K1—O15	180.0
C33—C32—H32A	109.8	O16ii—K1—O13	92.35 (6)
O11—C32—H32B	109.8	O16—K1—O13	87.64 (6)
C33—C32—H32B	109.8	O14ii—K1—O13	119.02 (6)
H32A—C32—H32B	108.2	O14—K1—O13	60.98 (6)
O12—C33—C32	111.0 (2)	O15ii—K1—O13	59.38 (6)
O12—C33—H33A	109.4	O15—K1—O13	120.62 (6)
C32—C33—H33A	109.4	O16ii—K1—O13ii	87.64 (6)
O12—C33—H33B	109.4	O16—K1—O13ii	92.36 (6)
C32—C33—H33B	109.4	O14ii—K1—O13ii	60.98 (6)
H33A—C33—H33B	108.0	O14—K1—O13ii	119.02 (6)
O12—C34—C35	110.2 (2)	O15ii—K1—O13ii	120.62 (6)
O12—C34—H34A	109.6	O15—K1—O13ii	59.37 (6)
C35—C34—H34A	109.6	O13—K1—O13ii	180.0
O12—C34—H34B	109.6	O16ii—K1—H16B	162.7
C35—C34—H34B	109.6	O16—K1—H16B	17.3
H34A—C34—H34B	108.1	O14ii—K1—H16B	101.1
O7—C35—C34	109.4 (2)	O14—K1—H16B	78.9
O7—C35—H35A	109.8	O15ii—K1—H16B	68.9
C34—C35—H35A	109.8	O15—K1—H16B	111.1
O7—C35—H35B	109.8	O13—K1—H16B	71.5
C34—C35—H35B	109.8	O13ii—K1—H16B	108.5
H35A—C35—H35B	108.2	F2—C25—F1	106.4 (3)
O7—C36—C37	108.0 (2)	F2—C25—F3	107.9 (3)
O7—C36—H36A	110.1	F1—C25—F3	106.6 (2)
C37—C36—H36A	110.1	F2—C25—S1	112.2 (2)
O7—C36—H36B	110.1	F1—C25—S1	111.6 (2)
C37—C36—H36B	110.1	F3—C25—S1	111.9 (2)
H36A—C36—H36B	108.4	O4—S1—O5	114.42 (16)
O8—C37—C36	108.2 (2)	O4—S1—O6	117.80 (17)
O8—C37—H37A	110.1	O5—S1—O6	112.46 (16)
C36—C37—H37A	110.1	O4—S1—C25	102.95 (14)
O8—C37—H37B	110.1	O5—S1—C25	102.34 (15)
C36—C37—H37B	110.1	O6—S1—C25	104.46 (15)
N1—C1—C2—C3	0.4 (2)	C5—C4—N1—Fe1	−3.1 (3)
C10i—C1—C2—C3	−179.0 (2)	C3—C4—N1—Fe1	−179.94 (13)
C1—C2—C3—C4	−0.9 (2)	C10i—C1—N1—C4	179.67 (19)
C2—C3—C4—N1	1.1 (2)	C2—C1—N1—C4	0.3 (2)
C2—C3—C4—C5	−175.8 (2)	C10i—C1—N1—Fe1	−1.2 (3)
N1—C4—C5—C6	0.9 (3)	C2—C1—N1—Fe1	179.41 (13)
C3—C4—C5—C6	177.28 (19)	C22—C21—O1—C24	0.6 (3)
N1—C4—C5—C18	179.63 (18)	C20—C21—O1—C24	−179.6 (2)
C3—C4—C5—C18	−4.0 (3)	C13—C14—O2—C17	−0.8 (3)
C4—C5—C6—N2i	1.6 (3)	C15—C14—O2—C17	179.6 (2)
C18—C5—C6—N2i	−177.13 (18)	O11—C32—C33—O12	−82.9 (2)
C4—C5—C6—C7	177.24 (19)	O12—C34—C35—O7	72.0 (2)
C18—C5—C6—C7	−1.5 (3)	O7—C36—C37—O8	−63.5 (3)
N2i—C6—C7—C8	0.5 (2)	O8—C38—C39—O9	67.5 (2)
C5—C6—C7—C8	−175.75 (19)	O9—C40—C41—O10	−172.8 (2)
C6—C7—C8—C9	0.4 (2)	O10—C42—C43—O11	68.4 (3)
C7—C8—C9—N2i	−1.2 (2)	C34—C35—O7—C36	−173.3 (2)
C7—C8—C9—C10	179.16 (19)	C37—C36—O7—C35	174.8 (2)
N2i—C9—C10—C1i	−1.6 (3)	C39—C38—O8—C37	−171.00 (19)
C8—C9—C10—C1i	178.0 (2)	C36—C37—O8—C38	172.9 (2)
N2i—C9—C10—C11	175.89 (18)	C38—C39—O9—C40	−155.4 (2)
C8—C9—C10—C11	−4.5 (3)	C41—C40—O9—C39	−176.9 (2)
C9—C10—C11—C12	109.9 (2)	C40—C41—O10—C42	159.3 (2)
C1i—C10—C11—C12	−72.4 (3)	C43—C42—O10—C41	−87.5 (3)
C9—C10—C11—C16	−73.1 (3)	C33—C32—O11—C43	−171.6 (2)
C1i—C10—C11—C16	104.5 (2)	C42—C43—O11—C32	174.1 (2)
C16—C11—C12—C13	−1.2 (3)	C35—C34—O12—C33	−176.73 (19)
C10—C11—C12—C13	175.8 (2)	C32—C33—O12—C34	−175.17 (19)
C11—C12—C13—C14	−0.7 (3)	O13—C27—C28—O14	62.5 (3)
C12—C13—C14—O2	−177.6 (2)	O14—C29—C30—O15	−66.2 (3)
C12—C13—C14—C15	1.9 (3)	C31ii—C26—O13—C27	−179.4 (2)
O2—C14—C15—C16	178.3 (2)	C31ii—C26—O13—K1	49.3 (3)
C13—C14—C15—C16	−1.3 (4)	C28—C27—O13—C26	−177.2 (2)
C14—C15—C16—C11	−0.6 (4)	C28—C27—O13—K1	−45.0 (3)
C12—C11—C16—C15	1.9 (3)	C27—C28—O14—C29	179.3 (2)
C10—C11—C16—C15	−175.2 (2)	C27—C28—O14—K1	−48.3 (3)
C6—C5—C18—C23	119.8 (2)	C30—C29—O14—C28	−179.4 (3)
C4—C5—C18—C23	−59.0 (3)	C30—C29—O14—K1	47.6 (3)
C6—C5—C18—C19	−61.3 (3)	C29—C30—O15—C31	−178.3 (2)
C4—C5—C18—C19	119.9 (2)	C29—C30—O15—K1	49.8 (3)
C23—C18—C19—C20	1.1 (3)	C26ii—C31—O15—C30	−176.5 (2)
C5—C18—C19—C20	−177.80 (19)	C26ii—C31—O15—K1	−47.1 (3)
C18—C19—C20—C21	0.7 (3)	F2—C25—S1—O4	61.5 (3)
C19—C20—C21—O1	178.2 (2)	F1—C25—S1—O4	−57.7 (2)
C19—C20—C21—C22	−2.0 (3)	F3—C25—S1—O4	−177.0 (2)
O1—C21—C22—C23	−178.8 (2)	F2—C25—S1—O5	−179.5 (3)
C20—C21—C22—C23	1.4 (3)	F1—C25—S1—O5	61.2 (2)
C19—C18—C23—C22	−1.7 (3)	F3—C25—S1—O5	−58.1 (3)
C5—C18—C23—C22	177.21 (19)	F2—C25—S1—O6	−62.1 (3)
C21—C22—C23—C18	0.5 (3)	F1—C25—S1—O6	178.6 (2)
C5—C4—N1—C1	176.04 (19)	F3—C25—S1—O6	59.3 (3)
C3—C4—N1—C1	−0.8 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3B···O9iii	0.87	1.96	2.797 (2)	160
O3—H3A···O7iii	0.87	1.94	2.778 (2)	161
O16—H16A···O8	0.87	2.15	2.922 (3)	147
O16—H16B···O12	0.87	2.38	3.107 (3)	141
C7—H7···O2iv	0.95	2.52	3.303 (3)	139
C12—H12···O4v	0.95	2.48	3.270 (3)	141
C16—H16···O11v	0.95	2.39	3.319 (3)	164
C22—H22···O5vi	0.95	2.46	3.390 (3)	168
C24—H24A···O5vii	0.98	2.46	3.184 (4)	130
C28—H28A···F2v	0.99	2.50	2.983 (4)	110
C30—H30B···O5viii	0.99	2.49	3.248 (5)	133
C38—H38A···O4viii	0.99	2.55	3.429 (4)	148
C40—H40B···O6ix	0.99	2.51	3.402 (4)	150
C41—H41A···O11	0.99	2.33	3.030 (4)	127
C17—H17C···Cg9iv	0.98	2.84	3.753 (4)	155
C34—H34B···Cg1x	0.99	2.93	3.894 (3)	164
C38—H38B···Cg1v	0.99	2.78	3.706 (3)	155
C41—H41B···Cg2x	0.99	2.95	3.584 (3)	123
C41—H41B···Cg3v	0.99	2.95	3.584 (3)	123

Table 1

Hydrogen-bond geometry (Å, °)

Cg1, Cg2, Cg3 and Cg9 ae the centroids of the N1/C1–C4, N2/C6′–C9′, N2′/C6–C9 and C18–C23 rings, respectively.

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3B⋯O9i	0.87	1.96	2.797 (2)	160
O3—H3A⋯O7i	0.87	1.94	2.778 (2)	161
O16—H16A⋯O8	0.87	2.15	2.922 (3)	147
O16—H16B⋯O12	0.87	2.38	3.107 (3)	141
C7—H7⋯O2ii	0.95	2.52	3.303 (3)	139
C12—H12⋯O4iii	0.95	2.48	3.270 (3)	141
C16—H16⋯O11iii	0.95	2.39	3.319 (3)	164
C22—H22⋯O5iv	0.95	2.46	3.390 (3)	168
C24—H24A⋯O5v	0.98	2.46	3.184 (4)	130
C28—H28A⋯F2iii	0.99	2.50	2.983 (4)	110
C30—H30B⋯O5vi	0.99	2.49	3.248 (5)	133
C38—H38A⋯O4vi	0.99	2.55	3.429 (4)	148
C40—H40B⋯O6vii	0.99	2.51	3.402 (4)	150
C41—H41A⋯O11	0.99	2.33	3.030 (4)	127
C17—H17C⋯Cg9ii	0.98	2.84	3.753 (4)	155
C34—H34B⋯Cg1viii	0.99	2.93	3.894 (3)	164
C38—H38B⋯Cg1iii	0.99	2.78	3.706 (3)	155
C41—H41B⋯Cg2viii	0.99	2.95	3.584 (3)	123
C41—H41B⋯Cg3iii	0.99	2.95	3.584 (3)	123

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) ; (viii) .