Octa­kis([epsilon]-caprolactam-[kappa]O)erbium(III) hexa­isothio­cyanato­chromate(III)

The title compound, [Er(C₆H₁₁NO)₈][Cr(NCS)₆], is a new structure type for [Ln([epsilon]-caprolactam)₈][Cr(NCS)₆], where Ln is a lanthanide. There are two independent cations and two independent anions in the asymmetric unit. The Er atom is in a distorted square-anti­prismatic environment of eight O atoms of the organic ligands; Er-O bond distances are in the range 2.29-2.44 Å. The coordination environment of the Cr atom is a slightly distorted octa­hedron; Cr-N bond distances vary from 1.99 to 2.01 Å. The mutual packing of the cations and the anions follows a distorted NaCl motif. One cation has the Er atom on a twofold axis and one of the anions has the Cr atom on a twofold axis.

S1. Comment

Mixed-ligand bimetallic complexes are expected to be prospective compounds for the design of both polyfunctional materials and their molecular and ionic precursors. The work presented here is part of a systematic study of coordination compounds of metals with organic ligands and the large inert hexa(isothiocyanate)chromate(III) anion (Cherkasova, 1994; Cherkasova et al., 2006). This anion is useful if one needs to precipitate compounds from a mixture of labile complexes in organic aqueous solutions. According to Golub et al. (1981), the bidentate nature of NCS^- may lead to various structures of isothiocyanates, both molecular and polymeric. To the best of our knowledge, no traditional [Cr(NCS)₆]^3- salts have been structurally characterized. Surprisingly, according to a search of the Cambridge Structural Database (CSD, Version 1.9, update January 2007; Allen, 2002), only 11 structural characterizations have been reported for the [Cr(NCS)₆]^3- anion. These are mostly with various organic cations, and one bimetal complex, [Ho(C₅H₄NCOOH)₃(H₂O)₂][Cr(NCS)₆]·2H₂O (Kay et al., 1972). In most of these structures the anion serves as a counteranion and is not discussed by the authors. Recently, Thetiota et al. (2003) and Mas-Torrent et al. (2003) used [Cr(NCS)₆]^3- as a paramagnetic anion to participate in magnetic exchange interactions with tetrathiafulvalene derivatives. All of these structures contain isolated [Cr(NCS)₆]^3- anions, except [M(en)₃]_n[{M(en)₂Cr(NCS)₆}_2n] (M is Ni or Zn), which is a one-dimensional polymeric structure involving the µ_N,S-NCS groups (Wrzeszcz et al., 2002).

Metal complexes with ε-caprolactam (L) are still poorly studied. The reason is probably due to the conformational flexibility of the seven-membered caprolactam ring and, therefore, its pronounced tendency to be disordered in the crystalline state. Thus, the CSD contains data on less than 30 crystal structures containing ε-caprolactam, and only ten of these are Ln^III complexes (Cherkasova et al., 2006, and references therein). Only two complexes have the coordination environment of Ln^III fully occupied by the caprolactam molecules, namely [PrL₈](CF₃SO₃)₃ (Alvarez et al., 1998) and the recently reported complex for the cerium group lanthanide, [NdL₈][Cr(NCS)₆], (1) (Cherkasova et al., 2006). Here, we report a new structural type for [LnL₈][Cr(NCS)₆] compounds, found for the title complex, [ErL₈][Cr(NCS)₆], (2).

The X-ray structural analysis of compound (2) reveals that it is ionic and consists of two independent and isolated [ErL₈]³⁺ cations (Fig. 1) and two independent [Cr(NCS)₆]^3- anions (Fig. 2). One cation–anion pair lies on a twofold axes (Wyckoff position 4e) of space group C2/c, while the other pair is in a general position. The molecular structure of the anions is typical, with the environment of the Cr atoms being a slightly distorted octahedron (Cherkasova, 1994; Cherkasova et al., 2006; Thetiota et al., 2003; Mas-Torrent et al., 2003). The coordination polyhedron of Er³⁺ for both independent cations is a square antiprism formed by eight O atoms of the caprolactam ligands.

In the crystal structure, the anions and cations alternate to avoid undesired contacts between singly charged ions. The crystal packing of the complex cations and anions resembles the mutual cation–anionic packing in the crystal structure of NaCl (Fig.3a), but in (2) the packing motif is distorted compared with the highly symmetrical face-centred cubic packing of NaCl.

In addition to Coloumb interactions, the cations form N—H···O═C intramolecular (Fig. 1) and N—H···S intermolecular (Fig. 2) hydrogen bonds with the anions. Almost all of the caprolactam ligands are involved in intramolecular hydrogen bonding, with N···O distances in the range 2.788 (5)–2.904 (5) Å. All of the caprolactam ligands that do not participate in the intramolecular hydrogen bonds, together with some of those that do participate, are involved in N—H···S intermolecular hydrogen bonding with the NCS groups of the complex anions; the N···S distances are in the range 3.309 (4)–3.563 (4) Å. The N—H···S intermolecular contacts join all the complex anions and cations to form a three-dimensional network.

A comparison of the molecular structure of the cation for all three structural investigations of [LnL₈]³⁺ cations, where Ln = Pr (Alvarez et al., 1998), Nd [(1)] or Er [(2)], demonstrates the expected shortening of the Ln—O distances, from Pr—O (2.41–2.50 Å) and Nd—O (2.37–2.54 Å) to Er—O (2.29–2.44 Å).

The fact that the nearest analogues, (1) and (2), are both ionic is in accordance with Pearson's concept of hard and soft acids and bases (Pearson, 1963). They crystallize in different structure types, triclinic and monoclinic, respectively, but despite the different symmetry, the crystal packing in both compounds resembles that of NaCl (Fig. 3b, c). Moreover, their cell dimensions are mathematically related to each other. The triclinic unit cell of (1) can be transformed to a pseudo-monoclinic cell, a' = 36.877, b' = 23.395, c' = 24.557 Å, α' = 91.58, β' = 108.71, γ' = 89.21 ° and V' = 20059 ų (transformation matrix (2 2 1/ -1 1 0 / -1 - 1 1), which resembles the cell parameters for (2). Conversely, in (1) the cell parameters a and b are rather close to one another [14.2438 (6) and 14.5641 (6) Å, respectively], as are α and β [92.518 (1) and 91.013 (1)°, respectively], which shows a tendency for the cell to be pseudo-monoclinic. It was very difficult to find a single-crystal of compound (1), probably due to systematic pseudo-merohedral twinning: poor crystals were readily indexed in a `monoclinic C' cell with high σ values and unacceptable results for the orientation matrix refinement. The rather close relationship between the unit-cell parameters for (1) and (2) explains the quite similar theoretical powder diffraction patterns and, even more importantly, the similarity of their crystal packing, which in both cases resembles that found for the NaCl-related motif. It is worth mentioning that the NaCl motif is found to be the most frequent, as well as that of NiAs, amongst ionic and covalent compounds of different nature and composition (Ilyushin et al., 2004; Blatov & Zakutkin, 2002).

There is no evident reason why compound (2) should crystallize in a different structural type from (1), as they have the same coordination numbers and only minor changes in the Ln—O bond distances due to the size of the Ln cation. The latter, however, might cause some conformational difficulties with the caprolactam ligands. This could influence the outer shape of the cation and, therefore, the mutual packing of the complex cations and anions, and ultimately drive the structure type to change.

Related literature

For related literature, see: Allen (2002); Alvarez et al. (1998); Blatov & Zakutkin (2002); Cherkasova (1994); Cherkasova et al. (2006); Golub et al. (1981); Ilyushin et al. (2004); Kay et al. (1972); Mas-Torrent, Turner, Wurst, Vidal-Gancedo, Veciana, Day & Rovira (2003); Pearson (1963); Thetiota et al. (2003); Wrzeszcz et al. (2002).

S2. Experimental

Compound (2) was prepared using the same technique as for (1) (Cherkasova et al., 2006), using a moderately concentrated aqueous solution of ErCl₃·6H₂O, K₃[Cr(CNS)₆] and ε-caprolactam (L). The results of the chemical analysis are in good accordance with the formula C₅₄H₈₈CrErN₁₄O₈S₆. Further analytical details are given in the archived CIF. A crystal suitable for X-ray analysis was grown by slow evaporation of a solution in water at room temperature, after many attempts at crystallization (each crystallization attempt took ca one month). Nevertheless, the quality of the crystals was very poor.

S3. Refinement

The H atoms were included in calculated positions and treated as riding atoms, with N—H = 0.88 Å and C—H = 0.99 Å, and with U_iso(H) = 1.2U_eq(N,C). Caprolactam rings possess strong conformational flexibility, and hence the anisotropic displacement parameters of certain C and N atoms reflect this feature, resulting in some short C—C bonds, high U_eq values, elongated ellipsoids, Hirshfeld test alerts, etc. The terminal NCS anions possess high thermal motion and one of the NCS groups was constrained by a special position on a twofold axis.

Computing details

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: APEX2; program(s) used to solve structure: SHELXTL (Bruker, 2005); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL and TOPOS (Version 4.0 Professional; Blatov, 2006); software used to prepare material for publication: SHELXTL.

Figures

	Fig. 1. A view of the structure of the two crystallographically independent [ErL8]^3+ cations in compound (2), with the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level. H atoms of the caprolactam ligands have been omitted for clarity. Dashed lines show intramolecular N—H···O hydrogen bonds [Symmetry code: (i) 2 - x, y, 3/2 - z].
	Fig. 2. A view of the structure of the two crystallographically independent [Cr(NCS)6]^3- anions in compound (2), with the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level. Intermolecular N—H···S hydrogen bonds are shown as dashed lines. [Symmetry codes: (ii) x, -y, z - 1/2; (iii) x - 1/2, -y - 1/2, z - 1/2; (iv) x - 3/2, -y - 1/2, z - 1/2; (v) 1 - x, y, 1/2 - z; (vi) 1 - x, -y, 1 - z.]
	Fig. 3. A comparison of the crystal packing in compounds (1) and (2). (a) The crystal packing in compound (1), with the N and C atoms of the caprolactam rings omitted for clarity. (b) A schematic view of the NaCl packing motif in (1). (c) A schematic view of the NaCl packing motif in (2). Dark and light balls denote the centres of the cations and anions, respectively, and thin lines show cell edges.

Octakis(ε-caprolactam-κO)erbium(III) hexaisothiocyanatochromate(III)

Crystal data

[Er(C6H11NO)8][Cr(NCS)6]	F(000) = 9144
Mr = 1473.00	Dx = 1.467 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 6613 reflections
a = 39.627 (2) Å	θ = 2.4–28.1°
b = 22.3406 (11) Å	µ = 1.66 mm^−1
c = 23.7155 (10) Å	T = 90 K
β = 107.687 (2)°	Block, purple
V = 20002.9 (16) Å^3	0.12 × 0.10 × 0.10 mm
Z = 12

Data collection

Bruker X8 APEX CCD area-detector diffractometer	22829 independent reflections
Radiation source: fine-focus sealed tube	14450 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.065
Detector resolution: 25 pixels mm^-1	θmax = 27.5°, θmin = 1.1°
combined ω and ϕ scans	h = −46→50
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996)	k = −28→29
Tmin = 0.736, Tmax = 0.851	l = −30→30
83013 measured reflections

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)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.101	H-atom parameters constrained
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0276P)^2 + 77.4938P] where P = (Fo^2 + 2Fc^2)/3
22829 reflections	(Δ/σ)max = 0.003
1139 parameters	Δρmax = 2.56 e Å^−3
0 restraints	Δρmin = −1.76 e Å^−3

Special details

Experimental. Low temperature was used to suppress conformational disorder of caprolactam rings.

Chemical analysis was carried out using gravimetry (Er as oxalate), photocalorimetry and iodometric titration (Cr), photocalorimetry (ε- caprolactam) and by combustion in an oxygen stream (C, H). Found: Er 11.21, Cr 3.40 (3.42 by iodometric titration), C 43.45, H 5.80, ε-caprolactam 61.28%. For [ErL₈][Cr(CNS)₆], calculated: Er 11.35, Cr 3.53, C 44.03, H 6.02, ε-caprolactam 61.46%. IR spectrum (Perkin–Elmer 2000 equipped with photoacoustic detector MTEC Model 200; KBr, cm^-1): ν(NH) = 3382.3, ν(CN) = 2087.0, ν(CO) =1628.6, ν(CS) = 824.7, δ(NCS) = 481.9.

Er analysis in the presence of Cr: to avoid the formation of bimetallic complex oxalates (Serebryannikov, 1961) the following procedure was used (Sharlo, 1965). A sample of (2) (0.2–0.3 g) was dissolved in boiling water and an excess of alkali was added. Er(OH)₃ was precipitated, while amphoteric Cr(OH)₃ was left in the solution as the hydroxo complex. Filtered Er(OH)₃ was dissolved in dilute HCl. Aqueous NH₃ solution was added to reach pH ~5 and then the solution was heated. A saturated solution of H₂C₂O₄ was added to precipitate Er₂(C₂O₄)₃, which was then left for a few hours to complete crystallization. The erbium oxalate precipitate was then washed with 2% H₂C₂O₄ solution and calcinated at T > 973 K. The resulting Er₂O₃ was weighed.

Serebryannikov, V. V. (1961). Chemistry of Rare Earths, Vol. 2. Tomsk University Press. (In Russian)

Sharlo, G. (1965). Methods for Analytical Chemistry. Moscow/Leningrad: Khimia Publishing. (In Russian)

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Er1	1.0000	0.006218 (12)	0.7500	0.01300 (7)
Er2	0.669110 (5)	−0.007665 (9)	0.596071 (8)	0.01573 (6)
N111	0.93352 (11)	0.08264 (17)	0.60447 (18)	0.0245 (10)
H11K	0.9233	0.0605	0.6254	0.029*
N121	1.06718 (10)	0.08877 (16)	0.69036 (16)	0.0205 (9)
H12K	1.0573	0.0541	0.6774	0.025*
N131	1.00073 (14)	−0.1359 (3)	0.8703 (3)	0.075 (2)
H13K	0.9848	−0.1483	0.8379	0.090*
N141	0.93220 (11)	−0.12027 (16)	0.74400 (17)	0.0210 (9)
H14K	0.9530	−0.1262	0.7389	0.025*
N211	0.72502 (12)	0.10880 (19)	0.54716 (19)	0.0355 (12)
H21K	0.7030	0.1138	0.5471	0.043*
N221	0.72614 (11)	−0.10645 (17)	0.52778 (18)	0.0252 (10)
H22K	0.7141	−0.0751	0.5100	0.030*
N231	0.60292 (11)	0.06261 (17)	0.45315 (17)	0.0235 (9)
H23K	0.5998	0.0285	0.4694	0.028*
N241	0.73510 (12)	0.08652 (19)	0.72073 (19)	0.0345 (11)
H24K	0.7397	0.0507	0.7096	0.041*
N251	0.61321 (12)	0.12316 (18)	0.61411 (19)	0.0307 (11)
H25K	0.6355	0.1250	0.6150	0.037*
N261	0.73615 (11)	−0.07769 (18)	0.75776 (19)	0.0297 (10)
H26K	0.7503	−0.0611	0.7399	0.036*
N271	0.59231 (11)	−0.07168 (17)	0.65372 (17)	0.0224 (9)
H27K	0.6008	−0.0350	0.6596	0.027*
N281	0.63069 (11)	−0.14108 (16)	0.49840 (17)	0.0222 (9)
H28K	0.6387	−0.1420	0.5373	0.027*
C111	0.96809 (14)	0.0770 (2)	0.6161 (2)	0.0217 (11)
C112	0.98675 (14)	0.1149 (2)	0.5831 (2)	0.0241 (11)
H11A	0.9758	0.1085	0.5401	0.029*
H11B	1.0118	0.1022	0.5934	0.029*
C113	0.98523 (15)	0.1817 (2)	0.5969 (3)	0.0366 (14)
H11C	0.9884	0.1864	0.6397	0.044*
H11D	1.0052	0.2023	0.5882	0.044*
C114	0.95083 (15)	0.2122 (2)	0.5623 (3)	0.0361 (14)
H11E	0.9528	0.2554	0.5720	0.043*
H11F	0.9481	0.2083	0.5195	0.043*
C115	0.91756 (14)	0.1885 (2)	0.5731 (2)	0.0282 (12)
H11G	0.8971	0.2117	0.5485	0.034*
H11H	0.9193	0.1956	0.6151	0.034*
C116	0.91032 (14)	0.1225 (2)	0.5597 (2)	0.0289 (12)
H11I	0.8854	0.1140	0.5570	0.035*
H11J	0.9134	0.1135	0.5207	0.035*
C121	1.05701 (12)	0.1156 (2)	0.7320 (2)	0.0178 (10)
C122	1.06983 (13)	0.1783 (2)	0.7501 (2)	0.0227 (11)
H12A	1.0564	0.1952	0.7754	0.027*
H12B	1.0653	0.2037	0.7144	0.027*
C123	1.10997 (13)	0.1794 (2)	0.7844 (2)	0.0249 (12)
H12C	1.1153	0.2168	0.8079	0.030*
H12D	1.1154	0.1454	0.8125	0.030*
C124	1.13414 (14)	0.1759 (2)	0.7454 (2)	0.0269 (12)
H12E	1.1590	0.1789	0.7709	0.032*
H12F	1.1294	0.2109	0.7185	0.032*
C125	1.13010 (13)	0.1190 (2)	0.7082 (2)	0.0249 (11)
H12G	1.1478	0.1196	0.6865	0.030*
H12H	1.1352	0.0839	0.7350	0.030*
C126	1.09345 (13)	0.1115 (2)	0.6639 (2)	0.0249 (11)
H12I	1.0854	0.1507	0.6453	0.030*
H12J	1.0951	0.0837	0.6324	0.030*
C131	1.02380 (15)	−0.0930 (2)	0.8637 (2)	0.0270 (12)
C132	1.0500 (2)	−0.0735 (3)	0.9141 (3)	0.110 (4)
H13A	1.0378	−0.0545	0.9402	0.132*
H13B	1.0633	−0.0414	0.9013	0.132*
C133	1.07682 (14)	−0.1157 (2)	0.9516 (2)	0.0303 (12)
H13C	1.0879	−0.1375	0.9254	0.036*
H13D	1.0956	−0.0916	0.9793	0.036*
C134	1.06427 (17)	−0.1609 (3)	0.9870 (3)	0.0505 (18)
H13E	1.0838	−0.1899	1.0024	0.061*
H13F	1.0610	−0.1398	1.0217	0.061*
C135	1.03292 (17)	−0.1945 (3)	0.9611 (3)	0.077 (3)
H13G	1.0270	−0.2159	0.9934	0.093*
H13H	1.0386	−0.2254	0.9354	0.093*
C136	0.99987 (15)	−0.1625 (3)	0.9248 (3)	0.0481 (18)
H13I	0.9800	−0.1915	0.9157	0.058*
H13J	0.9944	−0.1307	0.9497	0.058*
C141	0.92821 (12)	−0.06993 (19)	0.77093 (19)	0.0154 (10)
C142	0.89723 (13)	−0.06394 (19)	0.7944 (2)	0.0207 (10)
H14A	0.8754	−0.0608	0.7603	0.025*
H14B	0.8998	−0.0259	0.8167	0.025*
C143	0.89208 (13)	−0.11485 (19)	0.8348 (2)	0.0213 (11)
H14C	0.9155	−0.1260	0.8623	0.026*
H14D	0.8774	−0.0998	0.8588	0.026*
C144	0.87467 (14)	−0.1706 (2)	0.8018 (2)	0.0249 (11)
H14E	0.8520	−0.1591	0.7724	0.030*
H14F	0.8692	−0.1984	0.8303	0.030*
C145	0.89726 (14)	−0.2036 (2)	0.7698 (2)	0.0279 (12)
H14G	0.9198	−0.2158	0.7992	0.033*
H14H	0.8847	−0.2405	0.7518	0.033*
C146	0.90557 (13)	−0.1670 (2)	0.7219 (2)	0.0239 (11)
H14I	0.9140	−0.1943	0.6961	0.029*
H14J	0.8834	−0.1480	0.6972	0.029*
C211	0.74064 (13)	0.0592 (2)	0.5711 (2)	0.0220 (11)
C212	0.77977 (13)	0.0523 (2)	0.5814 (2)	0.0248 (11)
H21A	0.7844	0.0523	0.5426	0.030*
H21B	0.7874	0.0131	0.6003	0.030*
C213	0.80219 (13)	0.1019 (2)	0.6205 (2)	0.0246 (11)
H21C	0.7923	0.1104	0.6533	0.030*
H21D	0.8266	0.0867	0.6381	0.030*
C214	0.80391 (15)	0.1606 (2)	0.5879 (2)	0.0357 (14)
H21E	0.8211	0.1876	0.6152	0.043*
H21F	0.8129	0.1518	0.5542	0.043*
C215	0.76893 (16)	0.1930 (3)	0.5648 (3)	0.0541 (19)
H21G	0.7727	0.2306	0.5456	0.065*
H21H	0.7605	0.2038	0.5987	0.065*
C216	0.74019 (16)	0.1567 (3)	0.5206 (3)	0.058 (2)
H21I	0.7209	0.1841	0.4992	0.069*
H21J	0.7503	0.1389	0.4911	0.069*
C221	0.72141 (13)	−0.1232 (2)	0.5786 (2)	0.0203 (10)
C222	0.74196 (13)	−0.1764 (2)	0.6101 (2)	0.0245 (11)
H22A	0.7375	−0.2109	0.5827	0.029*
H22B	0.7334	−0.1872	0.6439	0.029*
C223	0.78185 (13)	−0.1642 (2)	0.6329 (2)	0.0288 (12)
H22C	0.7857	−0.1227	0.6481	0.035*
H22D	0.7927	−0.1915	0.6664	0.035*
C224	0.80073 (14)	−0.1724 (2)	0.5861 (2)	0.0307 (13)
H22E	0.8264	−0.1664	0.6051	0.037*
H22F	0.7973	−0.2142	0.5717	0.037*
C225	0.78861 (15)	−0.1309 (2)	0.5331 (2)	0.0348 (14)
H22G	0.7939	−0.0891	0.5469	0.042*
H22H	0.8026	−0.1398	0.5059	0.042*
C226	0.74956 (15)	−0.1353 (2)	0.4987 (2)	0.0306 (13)
H22I	0.7457	−0.1168	0.4593	0.037*
H22J	0.7430	−0.1781	0.4925	0.037*
C231	0.63095 (13)	0.0945 (2)	0.4813 (2)	0.0196 (11)
C232	0.63467 (14)	0.1562 (2)	0.4576 (2)	0.0291 (12)
H23A	0.6540	0.1777	0.4871	0.035*
H23B	0.6125	0.1787	0.4529	0.035*
C233	0.64247 (15)	0.1562 (2)	0.3988 (2)	0.0369 (14)
H23C	0.6602	0.1247	0.3997	0.044*
H23D	0.6531	0.1952	0.3939	0.044*
C234	0.60988 (15)	0.1455 (2)	0.3454 (2)	0.0347 (13)
H23E	0.5927	0.1782	0.3435	0.042*
H23F	0.6171	0.1476	0.3090	0.042*
C235	0.59151 (15)	0.0861 (2)	0.3462 (2)	0.0330 (13)
H23G	0.5721	0.0816	0.3086	0.040*
H23H	0.6087	0.0533	0.3482	0.040*
C236	0.57636 (13)	0.0791 (2)	0.3969 (2)	0.0279 (12)
H23I	0.5651	0.1173	0.4025	0.034*
H23J	0.5577	0.0480	0.3866	0.034*
C241	0.70639 (13)	0.1132 (2)	0.6877 (2)	0.0205 (11)
C242	0.70079 (14)	0.1772 (2)	0.7014 (2)	0.0275 (12)
H24A	0.6817	0.1944	0.6681	0.033*
H24B	0.7227	0.2000	0.7048	0.033*
C243	0.69103 (14)	0.1849 (2)	0.7580 (2)	0.0317 (13)
H24C	0.6738	0.1534	0.7598	0.038*
H24D	0.6791	0.2241	0.7567	0.038*
C244	0.72260 (14)	0.1819 (2)	0.8146 (2)	0.0285 (12)
H24E	0.7390	0.2153	0.8142	0.034*
H24F	0.7139	0.1878	0.8491	0.034*
C245	0.74294 (15)	0.1240 (2)	0.8225 (2)	0.0346 (14)
H24G	0.7266	0.0907	0.8232	0.041*
H24H	0.7615	0.1248	0.8614	0.041*
C246	0.76031 (14)	0.1114 (2)	0.7750 (2)	0.0411 (16)
H24I	0.7705	0.1490	0.7650	0.049*
H24J	0.7800	0.0827	0.7905	0.049*
C251	0.59632 (14)	0.0724 (2)	0.5962 (2)	0.0246 (12)
C252	0.55679 (14)	0.0704 (2)	0.5812 (2)	0.0280 (12)
H25A	0.5502	0.0772	0.6178	0.034*
H25B	0.5485	0.0299	0.5665	0.034*
C253	0.53744 (14)	0.1165 (2)	0.5347 (2)	0.0290 (12)
H25C	0.5492	0.1182	0.5034	0.035*
H25D	0.5128	0.1026	0.5161	0.035*
C254	0.53631 (15)	0.1797 (2)	0.5589 (2)	0.0317 (13)
H25E	0.5208	0.2049	0.5271	0.038*
H25F	0.5254	0.1777	0.5913	0.038*
C255	0.57242 (16)	0.2099 (2)	0.5822 (2)	0.0363 (14)
H25G	0.5829	0.2136	0.5494	0.044*
H25H	0.5691	0.2509	0.5956	0.044*
C256	0.59799 (16)	0.1768 (2)	0.6327 (2)	0.0395 (15)
H25I	0.6175	0.2042	0.6533	0.047*
H25J	0.5856	0.1649	0.6614	0.047*
C261	0.70224 (14)	−0.0649 (2)	0.7366 (2)	0.0235 (11)
C262	0.67721 (14)	−0.0967 (2)	0.7625 (2)	0.0285 (12)
H26A	0.6530	−0.0806	0.7445	0.034*
H26B	0.6841	−0.0887	0.8055	0.034*
C263	0.67681 (14)	−0.1647 (2)	0.7522 (2)	0.0348 (14)
H26C	0.6539	−0.1810	0.7538	0.042*
H26D	0.6784	−0.1723	0.7120	0.042*
C264	0.70677 (15)	−0.1984 (2)	0.7970 (3)	0.0360 (14)
H26E	0.7051	−0.1906	0.8371	0.043*
H26F	0.7032	−0.2418	0.7893	0.043*
C265	0.74348 (14)	−0.1824 (2)	0.7964 (2)	0.0324 (13)
H26G	0.7459	−0.1931	0.7573	0.039*
H26H	0.7607	−0.2068	0.8266	0.039*
C266	0.75280 (14)	−0.1169 (2)	0.8082 (2)	0.0319 (13)
H26I	0.7454	−0.1037	0.8426	0.038*
H26J	0.7788	−0.1123	0.8189	0.038*
C271	0.60921 (13)	−0.1097 (2)	0.6295 (2)	0.0210 (11)
C272	0.59762 (13)	−0.1743 (2)	0.6248 (2)	0.0228 (11)
H27A	0.5978	−0.1884	0.6645	0.027*
H27B	0.6151	−0.1985	0.6126	0.027*
C273	0.56092 (14)	−0.1858 (2)	0.5813 (2)	0.0262 (12)
H27C	0.5589	−0.2288	0.5706	0.031*
H27D	0.5585	−0.1627	0.5448	0.031*
C274	0.53032 (13)	−0.1691 (2)	0.6052 (2)	0.0239 (11)
H27E	0.5077	−0.1795	0.5749	0.029*
H27F	0.5321	−0.1939	0.6406	0.029*
C275	0.52892 (13)	−0.1037 (2)	0.6218 (2)	0.0250 (11)
H27G	0.5274	−0.0786	0.5866	0.030*
H27H	0.5072	−0.0967	0.6332	0.030*
C276	0.56069 (13)	−0.0842 (2)	0.6720 (2)	0.0252 (11)
H27I	0.5544	−0.0476	0.6903	0.030*
H27J	0.5665	−0.1159	0.7026	0.030*
C281	0.63634 (13)	−0.0917 (2)	0.4719 (2)	0.0203 (11)
C282	0.62938 (14)	−0.0912 (2)	0.4068 (2)	0.0266 (12)
H28A	0.6354	−0.0511	0.3948	0.032*
H28B	0.6037	−0.0977	0.3875	0.032*
C283	0.65022 (15)	−0.1387 (2)	0.3840 (2)	0.0284 (12)
H28C	0.6522	−0.1254	0.3453	0.034*
H28D	0.6745	−0.1413	0.4120	0.034*
C284	0.63345 (15)	−0.2008 (2)	0.3768 (2)	0.0319 (13)
H28E	0.6466	−0.2271	0.3573	0.038*
H28F	0.6088	−0.1977	0.3504	0.038*
C285	0.63299 (15)	−0.2298 (2)	0.4348 (2)	0.0319 (13)
H28G	0.6228	−0.2704	0.4263	0.038*
H28H	0.6577	−0.2341	0.4608	0.038*
C286	0.61202 (15)	−0.1950 (2)	0.4680 (2)	0.0288 (12)
H28I	0.5891	−0.1827	0.4396	0.035*
H28J	0.6068	−0.2217	0.4976	0.035*
O11	0.98531 (9)	0.04077 (14)	0.65457 (14)	0.0237 (8)
O12	1.03708 (9)	0.09028 (13)	0.75699 (14)	0.0210 (7)
O13	1.01989 (9)	−0.07695 (13)	0.81160 (13)	0.0193 (7)
O14	0.95026 (8)	−0.02813 (13)	0.77740 (13)	0.0174 (7)
O21	0.72351 (8)	0.01853 (13)	0.58706 (13)	0.0202 (7)
O22	0.70163 (9)	−0.09552 (14)	0.60150 (14)	0.0224 (7)
O23	0.65412 (9)	0.07575 (13)	0.52653 (13)	0.0214 (7)
O24	0.68379 (9)	0.08661 (13)	0.64613 (13)	0.0212 (7)
O25	0.61330 (9)	0.02625 (13)	0.59116 (14)	0.0217 (7)
O26	0.69172 (9)	−0.02742 (14)	0.69521 (13)	0.0230 (8)
O27	0.63461 (8)	−0.09327 (13)	0.61140 (14)	0.0210 (7)
O28	0.64837 (9)	−0.04579 (13)	0.50213 (13)	0.0225 (8)
Cr1	0.83466 (2)	0.00254 (3)	0.43457 (3)	0.01911 (16)
Cr2	0.5000	−0.05888 (5)	0.2500	0.0239 (3)
N11	0.82308 (10)	0.00936 (17)	0.34683 (18)	0.0240 (9)
N12	0.83241 (11)	0.09210 (17)	0.43953 (17)	0.0228 (9)
N13	0.84737 (10)	−0.00420 (17)	0.52234 (17)	0.0224 (9)
N14	0.83615 (11)	−0.08695 (16)	0.42659 (17)	0.0223 (9)
N15	0.88605 (11)	0.00717 (17)	0.44195 (16)	0.0232 (9)
N16	0.78298 (11)	−0.00116 (17)	0.42706 (16)	0.0231 (9)
N21	0.5000	−0.1484 (3)	0.2500	0.0314 (15)
N22	0.51583 (11)	−0.05884 (18)	0.33863 (19)	0.0278 (10)
N23	0.55074 (12)	−0.05857 (17)	0.25150 (18)	0.0277 (10)
N24	0.5000	0.0309 (3)	0.2500	0.0262 (14)
C11	0.81529 (13)	0.0131 (2)	0.2953 (2)	0.0224 (10)
C12	0.83065 (13)	0.1436 (2)	0.4381 (2)	0.0229 (11)
C13	0.85967 (13)	−0.0078 (2)	0.5734 (2)	0.0221 (10)
C14	0.83518 (14)	−0.1379 (2)	0.4175 (2)	0.0238 (11)
C15	0.91562 (14)	0.0092 (2)	0.44427 (19)	0.0226 (10)
C16	0.75326 (13)	0.0028 (2)	0.42301 (19)	0.0226 (10)
C21	0.5000	−0.2001 (4)	0.2500	0.038 (2)
C22	0.52971 (14)	−0.0587 (2)	0.3897 (2)	0.0253 (11)
C23	0.57940 (15)	−0.0546 (2)	0.2502 (2)	0.0237 (11)
C24	0.5000	0.0830 (3)	0.2500	0.0254 (16)
S11	0.80367 (3)	0.01760 (6)	0.22343 (5)	0.0258 (3)
S12	0.82824 (4)	0.21661 (6)	0.43617 (6)	0.0386 (4)
S13	0.87682 (4)	−0.01180 (6)	0.64527 (5)	0.0329 (3)
S14	0.83267 (4)	−0.20961 (5)	0.40374 (6)	0.0323 (3)
S15	0.95710 (3)	0.01074 (6)	0.44648 (6)	0.0335 (3)
S16	0.71128 (4)	0.00712 (6)	0.41854 (6)	0.0349 (3)
S21	0.5000	−0.27298 (10)	0.2500	0.0801 (10)
S22	0.54961 (4)	−0.05693 (6)	0.46107 (6)	0.0328 (3)
S23	0.62009 (4)	−0.04747 (6)	0.24753 (6)	0.0312 (3)
S24	0.5000	0.15646 (8)	0.2500	0.0363 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Er1	0.01378 (15)	0.01216 (14)	0.01268 (15)	0.000	0.00342 (11)	0.000
Er2	0.01575 (11)	0.01412 (10)	0.01584 (11)	−0.00019 (9)	0.00261 (8)	−0.00124 (8)
N111	0.017 (2)	0.027 (2)	0.028 (2)	0.0022 (18)	0.0062 (19)	0.0112 (18)
N121	0.023 (2)	0.018 (2)	0.021 (2)	−0.0078 (17)	0.0078 (18)	−0.0057 (16)
N131	0.036 (4)	0.103 (5)	0.071 (4)	−0.010 (3)	−0.005 (3)	0.055 (4)
N141	0.021 (2)	0.017 (2)	0.029 (2)	−0.0037 (17)	0.0123 (19)	−0.0052 (16)
N211	0.025 (3)	0.032 (3)	0.040 (3)	−0.008 (2)	−0.005 (2)	0.016 (2)
N221	0.027 (3)	0.024 (2)	0.025 (3)	0.0091 (19)	0.009 (2)	0.0060 (17)
N231	0.022 (2)	0.024 (2)	0.020 (2)	−0.0036 (18)	−0.0003 (18)	0.0056 (16)
N241	0.024 (3)	0.030 (2)	0.041 (3)	0.006 (2)	−0.003 (2)	−0.017 (2)
N251	0.027 (3)	0.023 (2)	0.038 (3)	0.0048 (19)	0.004 (2)	−0.0032 (19)
N261	0.022 (3)	0.031 (2)	0.034 (3)	−0.0008 (19)	0.005 (2)	0.0103 (19)
N271	0.025 (2)	0.017 (2)	0.028 (2)	−0.0053 (17)	0.0123 (19)	−0.0080 (16)
N281	0.025 (2)	0.022 (2)	0.018 (2)	−0.0020 (17)	0.0045 (18)	−0.0021 (16)
C111	0.029 (3)	0.019 (2)	0.017 (3)	0.003 (2)	0.005 (2)	−0.0004 (19)
C112	0.024 (3)	0.024 (3)	0.024 (3)	0.002 (2)	0.007 (2)	0.002 (2)
C113	0.030 (4)	0.024 (3)	0.055 (4)	−0.006 (2)	0.013 (3)	−0.001 (2)
C114	0.036 (4)	0.019 (3)	0.053 (4)	0.003 (2)	0.012 (3)	0.004 (2)
C115	0.032 (3)	0.020 (2)	0.028 (3)	0.011 (2)	0.001 (2)	0.004 (2)
C116	0.021 (3)	0.029 (3)	0.029 (3)	0.003 (2)	−0.004 (2)	0.005 (2)
C121	0.014 (3)	0.018 (2)	0.019 (3)	0.0041 (19)	0.002 (2)	0.0023 (19)
C122	0.023 (3)	0.019 (2)	0.027 (3)	−0.002 (2)	0.009 (2)	−0.001 (2)
C123	0.029 (3)	0.021 (3)	0.025 (3)	−0.006 (2)	0.009 (2)	−0.005 (2)
C124	0.024 (3)	0.027 (3)	0.026 (3)	−0.008 (2)	0.003 (2)	0.001 (2)
C125	0.024 (3)	0.025 (3)	0.029 (3)	−0.002 (2)	0.014 (2)	0.005 (2)
C126	0.029 (3)	0.027 (3)	0.021 (3)	−0.007 (2)	0.010 (2)	−0.003 (2)
C131	0.036 (3)	0.014 (2)	0.028 (3)	0.005 (2)	0.007 (3)	0.004 (2)
C132	0.106 (7)	0.086 (6)	0.077 (6)	−0.071 (5)	−0.063 (5)	0.071 (5)
C133	0.024 (3)	0.030 (3)	0.031 (3)	−0.004 (2)	−0.001 (2)	0.007 (2)
C134	0.051 (4)	0.043 (4)	0.043 (4)	−0.010 (3)	−0.008 (3)	0.028 (3)
C135	0.035 (4)	0.085 (5)	0.095 (6)	−0.015 (4)	−0.006 (4)	0.073 (5)
C136	0.022 (3)	0.068 (4)	0.047 (4)	−0.007 (3)	0.001 (3)	0.040 (3)
C141	0.014 (3)	0.016 (2)	0.015 (2)	0.0011 (19)	0.0023 (19)	0.0042 (17)
C142	0.021 (3)	0.019 (2)	0.023 (3)	0.000 (2)	0.007 (2)	−0.0001 (19)
C143	0.024 (3)	0.022 (2)	0.021 (3)	−0.002 (2)	0.010 (2)	0.0003 (19)
C144	0.029 (3)	0.023 (3)	0.024 (3)	−0.005 (2)	0.010 (2)	0.004 (2)
C145	0.035 (3)	0.021 (3)	0.029 (3)	−0.008 (2)	0.012 (3)	−0.005 (2)
C146	0.025 (3)	0.022 (2)	0.027 (3)	−0.008 (2)	0.011 (2)	−0.006 (2)
C211	0.022 (3)	0.023 (3)	0.018 (3)	−0.006 (2)	0.001 (2)	−0.0043 (19)
C212	0.028 (3)	0.025 (3)	0.024 (3)	−0.005 (2)	0.012 (2)	−0.003 (2)
C213	0.018 (3)	0.027 (3)	0.025 (3)	−0.001 (2)	0.000 (2)	0.000 (2)
C214	0.034 (4)	0.034 (3)	0.031 (3)	−0.012 (3)	−0.002 (3)	0.005 (2)
C215	0.036 (4)	0.035 (3)	0.070 (5)	−0.012 (3)	−0.016 (3)	0.032 (3)
C216	0.037 (4)	0.053 (4)	0.060 (4)	−0.024 (3)	−0.019 (3)	0.037 (3)
C221	0.019 (3)	0.020 (2)	0.021 (3)	−0.005 (2)	0.005 (2)	−0.0027 (19)
C222	0.027 (3)	0.016 (2)	0.033 (3)	0.004 (2)	0.012 (2)	0.006 (2)
C223	0.025 (3)	0.025 (3)	0.031 (3)	0.003 (2)	0.001 (2)	0.002 (2)
C224	0.015 (3)	0.030 (3)	0.048 (4)	0.001 (2)	0.011 (3)	−0.003 (2)
C225	0.036 (4)	0.029 (3)	0.048 (4)	0.002 (3)	0.026 (3)	0.002 (2)
C226	0.041 (4)	0.034 (3)	0.021 (3)	0.005 (2)	0.016 (3)	0.003 (2)
C231	0.019 (3)	0.021 (2)	0.020 (3)	0.005 (2)	0.007 (2)	−0.0027 (19)
C232	0.033 (3)	0.017 (3)	0.028 (3)	0.001 (2)	−0.005 (2)	0.002 (2)
C233	0.027 (3)	0.034 (3)	0.045 (4)	−0.005 (3)	0.003 (3)	0.016 (3)
C234	0.030 (3)	0.046 (3)	0.026 (3)	−0.001 (3)	0.006 (3)	0.015 (2)
C235	0.034 (3)	0.035 (3)	0.025 (3)	0.005 (3)	0.001 (3)	0.003 (2)
C236	0.020 (3)	0.028 (3)	0.027 (3)	−0.002 (2)	−0.006 (2)	0.002 (2)
C241	0.024 (3)	0.021 (2)	0.018 (3)	−0.007 (2)	0.009 (2)	−0.0003 (19)
C242	0.035 (3)	0.017 (2)	0.022 (3)	−0.002 (2)	−0.004 (2)	−0.0010 (19)
C243	0.028 (3)	0.031 (3)	0.031 (3)	0.003 (2)	−0.001 (2)	−0.014 (2)
C244	0.028 (3)	0.037 (3)	0.021 (3)	−0.005 (2)	0.009 (2)	−0.007 (2)
C245	0.038 (4)	0.033 (3)	0.021 (3)	−0.006 (3)	−0.009 (3)	0.002 (2)
C246	0.024 (3)	0.035 (3)	0.047 (4)	0.014 (2)	−0.015 (3)	−0.019 (3)
C251	0.028 (3)	0.027 (3)	0.020 (3)	0.003 (2)	0.009 (2)	0.002 (2)
C252	0.028 (3)	0.024 (3)	0.035 (3)	0.004 (2)	0.015 (3)	0.003 (2)
C253	0.025 (3)	0.032 (3)	0.031 (3)	0.002 (2)	0.009 (2)	0.002 (2)
C254	0.037 (4)	0.033 (3)	0.025 (3)	0.013 (3)	0.009 (3)	0.007 (2)
C255	0.046 (4)	0.022 (3)	0.034 (3)	0.009 (3)	0.001 (3)	−0.005 (2)
C256	0.042 (4)	0.028 (3)	0.038 (4)	0.011 (3)	−0.005 (3)	−0.010 (2)
C261	0.025 (3)	0.020 (2)	0.022 (3)	0.001 (2)	0.001 (2)	−0.001 (2)
C262	0.029 (3)	0.027 (3)	0.030 (3)	0.003 (2)	0.011 (2)	0.000 (2)
C263	0.023 (3)	0.030 (3)	0.045 (4)	−0.008 (2)	0.001 (3)	0.004 (2)
C264	0.035 (4)	0.020 (3)	0.045 (4)	−0.005 (2)	−0.001 (3)	0.009 (2)
C265	0.034 (3)	0.027 (3)	0.030 (3)	0.002 (2)	0.000 (3)	0.000 (2)
C266	0.023 (3)	0.034 (3)	0.031 (3)	−0.005 (2)	−0.003 (2)	0.011 (2)
C271	0.023 (3)	0.020 (2)	0.015 (3)	−0.002 (2)	−0.002 (2)	−0.0015 (19)
C272	0.026 (3)	0.021 (2)	0.023 (3)	0.003 (2)	0.009 (2)	0.0007 (19)
C273	0.031 (3)	0.021 (3)	0.026 (3)	−0.007 (2)	0.009 (2)	−0.007 (2)
C274	0.023 (3)	0.027 (3)	0.021 (3)	−0.008 (2)	0.005 (2)	0.000 (2)
C275	0.020 (3)	0.027 (3)	0.030 (3)	0.000 (2)	0.011 (2)	0.001 (2)
C276	0.026 (3)	0.028 (3)	0.027 (3)	−0.005 (2)	0.015 (2)	−0.005 (2)
C281	0.017 (3)	0.024 (3)	0.020 (3)	0.006 (2)	0.004 (2)	−0.0026 (19)
C282	0.035 (3)	0.024 (3)	0.018 (3)	0.001 (2)	0.004 (2)	−0.001 (2)
C283	0.042 (4)	0.023 (3)	0.022 (3)	0.005 (2)	0.013 (3)	0.000 (2)
C284	0.038 (4)	0.030 (3)	0.028 (3)	0.003 (2)	0.009 (3)	−0.008 (2)
C285	0.043 (4)	0.020 (3)	0.036 (3)	−0.005 (2)	0.017 (3)	−0.008 (2)
C286	0.040 (4)	0.023 (3)	0.028 (3)	−0.009 (2)	0.017 (3)	−0.010 (2)
O11	0.028 (2)	0.0246 (18)	0.0182 (19)	0.0120 (15)	0.0063 (16)	0.0056 (14)
O12	0.0202 (19)	0.0183 (17)	0.0259 (19)	−0.0020 (14)	0.0093 (15)	−0.0026 (13)
O13	0.024 (2)	0.0212 (17)	0.0139 (17)	0.0064 (14)	0.0082 (15)	0.0052 (13)
O14	0.0176 (18)	0.0161 (16)	0.0184 (17)	0.0005 (13)	0.0050 (14)	−0.0009 (12)
O21	0.0191 (19)	0.0170 (16)	0.0224 (18)	−0.0024 (14)	0.0032 (14)	0.0006 (13)
O22	0.019 (2)	0.0221 (17)	0.028 (2)	0.0020 (14)	0.0110 (16)	0.0014 (14)
O23	0.021 (2)	0.0178 (17)	0.0184 (19)	0.0015 (14)	−0.0046 (15)	−0.0015 (13)
O24	0.021 (2)	0.0200 (17)	0.0185 (18)	−0.0004 (14)	0.0002 (15)	−0.0019 (13)
O25	0.0192 (19)	0.0216 (17)	0.0232 (19)	0.0038 (14)	0.0046 (15)	−0.0028 (13)
O26	0.026 (2)	0.0225 (18)	0.0190 (18)	−0.0019 (14)	0.0044 (15)	0.0005 (13)
O27	0.0176 (19)	0.0235 (17)	0.0233 (19)	−0.0040 (14)	0.0084 (15)	−0.0011 (13)
O28	0.027 (2)	0.0184 (17)	0.0192 (18)	0.0015 (14)	0.0022 (15)	−0.0012 (13)
Cr1	0.0218 (4)	0.0181 (4)	0.0164 (4)	−0.0005 (3)	0.0042 (3)	−0.0007 (3)
Cr2	0.0284 (7)	0.0214 (6)	0.0216 (6)	0.000	0.0070 (5)	0.000
N11	0.025 (2)	0.022 (2)	0.025 (2)	−0.0034 (18)	0.0066 (18)	−0.0002 (18)
N12	0.023 (2)	0.024 (2)	0.019 (2)	−0.0013 (18)	0.0036 (19)	−0.0021 (16)
N13	0.024 (2)	0.021 (2)	0.023 (2)	−0.0014 (18)	0.0088 (18)	−0.0026 (17)
N14	0.028 (2)	0.020 (2)	0.019 (2)	−0.002 (2)	0.0064 (18)	0.0027 (17)
N15	0.027 (2)	0.026 (2)	0.015 (2)	−0.0005 (19)	0.0043 (17)	0.0015 (17)
N16	0.025 (2)	0.024 (2)	0.019 (2)	0.0016 (19)	0.0056 (17)	0.0006 (17)
N21	0.038 (4)	0.026 (3)	0.031 (4)	0.000	0.012 (3)	0.000
N22	0.028 (3)	0.033 (2)	0.022 (2)	−0.003 (2)	0.007 (2)	0.0003 (18)
N23	0.033 (3)	0.024 (2)	0.026 (3)	0.001 (2)	0.009 (2)	0.0030 (17)
N24	0.030 (4)	0.026 (3)	0.021 (3)	0.000	0.007 (3)	0.000
C11	0.023 (3)	0.021 (2)	0.026 (3)	0.001 (2)	0.011 (2)	0.003 (2)
C12	0.027 (3)	0.028 (3)	0.010 (3)	−0.003 (2)	0.000 (2)	−0.0022 (19)
C13	0.025 (3)	0.017 (2)	0.027 (3)	0.002 (2)	0.013 (2)	0.003 (2)
C14	0.023 (3)	0.027 (3)	0.021 (3)	0.000 (2)	0.006 (2)	0.005 (2)
C15	0.031 (3)	0.019 (2)	0.015 (2)	0.000 (2)	0.002 (2)	−0.0022 (19)
C16	0.031 (3)	0.019 (2)	0.014 (2)	0.000 (2)	0.001 (2)	0.0000 (19)
C21	0.038 (5)	0.034 (5)	0.048 (5)	0.000	0.023 (4)	0.000
C22	0.028 (3)	0.022 (3)	0.028 (3)	0.001 (2)	0.011 (2)	0.003 (2)
C23	0.034 (3)	0.019 (2)	0.016 (3)	0.002 (2)	0.005 (2)	0.0049 (19)
C24	0.020 (4)	0.033 (4)	0.025 (4)	0.000	0.011 (3)	0.000
S11	0.0247 (7)	0.0350 (7)	0.0169 (6)	−0.0012 (6)	0.0053 (5)	0.0027 (5)
S12	0.0560 (11)	0.0184 (6)	0.0345 (9)	0.0012 (6)	0.0034 (7)	−0.0014 (5)
S13	0.0334 (8)	0.0483 (8)	0.0165 (6)	0.0105 (7)	0.0069 (5)	0.0096 (6)
S14	0.0384 (9)	0.0195 (6)	0.0382 (8)	−0.0012 (6)	0.0104 (7)	−0.0016 (5)
S15	0.0208 (7)	0.0322 (7)	0.0419 (8)	0.0010 (6)	0.0011 (6)	−0.0056 (6)
S16	0.0228 (7)	0.0400 (8)	0.0398 (8)	0.0046 (6)	0.0062 (6)	0.0089 (6)
S21	0.071 (2)	0.0194 (11)	0.171 (3)	0.000	0.068 (2)	0.000
S22	0.0293 (8)	0.0447 (8)	0.0230 (7)	−0.0045 (6)	0.0059 (6)	0.0041 (6)
S23	0.0306 (8)	0.0353 (7)	0.0276 (8)	0.0086 (6)	0.0088 (6)	0.0103 (6)
S24	0.0491 (15)	0.0225 (10)	0.0473 (13)	0.000	0.0296 (11)	0.000

Geometric parameters (Å, º)

Er1—O11^i	2.293 (3)	C223—H22C	0.9900
Er1—O11	2.292 (3)	C223—H22D	0.9900
Er1—O13^i	2.347 (3)	C224—C225	1.519 (7)
Er1—O13	2.347 (3)	C224—H22E	0.9900
Er1—O12	2.359 (3)	C224—H22F	0.9900
Er1—O12^i	2.359 (3)	C225—C226	1.517 (7)
Er1—O14	2.382 (3)	C225—H22G	0.9900
Er1—O14^i	2.382 (3)	C225—H22H	0.9900
Er2—O26	2.290 (3)	C226—H22I	0.9900
Er2—O28	2.292 (3)	C226—H22J	0.9900
Er2—O21	2.305 (3)	C231—O23	1.253 (5)
Er2—O25	2.307 (3)	C231—C232	1.513 (6)
Er2—O22	2.330 (3)	C232—C233	1.516 (7)
Er2—O24	2.401 (3)	C232—H23A	0.9900
Er2—O23	2.439 (3)	C232—H23B	0.9900
Er2—O27	2.441 (3)	C233—C234	1.528 (7)
N111—C111	1.319 (6)	C233—H23C	0.9900
N111—C116	1.473 (6)	C233—H23D	0.9900
N111—H11K	0.8800	C234—C235	1.517 (7)
N121—C121	1.320 (5)	C234—H23E	0.9900
N121—C126	1.460 (6)	C234—H23F	0.9900
N121—H12K	0.8800	C235—C236	1.507 (7)
N131—C131	1.365 (7)	C235—H23G	0.9900
N131—C136	1.433 (7)	C235—H23H	0.9900
N131—H13K	0.8800	C236—H23I	0.9900
N141—C141	1.326 (5)	C236—H23J	0.9900
N141—C146	1.464 (6)	C241—O24	1.262 (5)
N141—H14K	0.8800	C241—C242	1.498 (6)
N211—C211	1.312 (6)	C242—C243	1.516 (7)
N211—C216	1.460 (6)	C242—H24A	0.9900
N211—H21K	0.8800	C242—H24B	0.9900
N221—C221	1.328 (6)	C243—C244	1.533 (7)
N221—C226	1.464 (6)	C243—H24C	0.9900
N221—H22K	0.8800	C243—H24D	0.9900
N231—C231	1.318 (6)	C244—C245	1.505 (7)
N231—C236	1.472 (6)	C244—H24E	0.9900
N231—H23K	0.8800	C244—H24F	0.9900
N241—C241	1.312 (6)	C245—C246	1.515 (7)
N241—C246	1.477 (6)	C245—H24G	0.9900
N241—H24K	0.8800	C245—H24H	0.9900
N251—C251	1.320 (6)	C246—H24I	0.9900
N251—C256	1.468 (6)	C246—H24J	0.9900
N251—H25K	0.8800	C251—O25	1.257 (5)
N261—C261	1.315 (6)	C251—C252	1.498 (7)
N261—C266	1.468 (6)	C252—C253	1.533 (7)
N261—H26K	0.8800	C252—H25A	0.9900
N271—C271	1.318 (6)	C252—H25B	0.9900
N271—C276	1.472 (6)	C253—C254	1.531 (7)
N271—H27K	0.8800	C253—H25C	0.9900
N281—C281	1.321 (6)	C253—H25D	0.9900
N281—C286	1.481 (6)	C254—C255	1.526 (7)
N281—H28K	0.8800	C254—H25E	0.9900
C111—O11	1.255 (5)	C254—H25F	0.9900
C111—C112	1.494 (6)	C255—C256	1.507 (7)
C112—C113	1.533 (6)	C255—H25G	0.9900
C112—H11A	0.9900	C255—H25H	0.9900
C112—H11B	0.9900	C256—H25I	0.9900
C113—C114	1.522 (7)	C256—H25J	0.9900
C113—H11C	0.9900	C261—O26	1.260 (5)
C113—H11D	0.9900	C261—C262	1.495 (7)
C114—C115	1.513 (7)	C262—C263	1.539 (7)
C114—H11E	0.9900	C262—H26A	0.9900
C114—H11F	0.9900	C262—H26B	0.9900
C115—C116	1.517 (6)	C263—C264	1.529 (7)
C115—H11G	0.9900	C263—H26C	0.9900
C115—H11H	0.9900	C263—H26D	0.9900
C116—H11I	0.9900	C264—C265	1.502 (7)
C116—H11J	0.9900	C264—H26E	0.9900
C121—O12	1.256 (5)	C264—H26F	0.9900
C121—C122	1.506 (6)	C265—C266	1.515 (7)
C122—C123	1.551 (7)	C265—H26G	0.9900
C122—H12A	0.9900	C265—H26H	0.9900
C122—H12B	0.9900	C266—H26I	0.9900
C123—C124	1.523 (6)	C266—H26J	0.9900
C123—H12C	0.9900	C271—O27	1.263 (5)
C123—H12D	0.9900	C271—C272	1.508 (6)
C124—C125	1.528 (6)	C272—C273	1.527 (7)
C124—H12E	0.9900	C272—H27A	0.9900
C124—H12F	0.9900	C272—H27B	0.9900
C125—C126	1.520 (7)	C273—C274	1.531 (7)
C125—H12G	0.9900	C273—H27C	0.9900
C125—H12H	0.9900	C273—H27D	0.9900
C126—H12I	0.9900	C274—C275	1.519 (6)
C126—H12J	0.9900	C274—H27E	0.9900
C131—O13	1.249 (5)	C274—H27F	0.9900
C131—C132	1.395 (8)	C275—C276	1.511 (7)
C132—C133	1.494 (8)	C275—H27G	0.9900
C132—H13A	0.9900	C275—H27H	0.9900
C132—H13B	0.9900	C276—H27I	0.9900
C133—C134	1.492 (7)	C276—H27J	0.9900
C133—H13C	0.9900	C281—O28	1.260 (5)
C133—H13D	0.9900	C281—C282	1.484 (6)
C134—C135	1.422 (8)	C282—C283	1.539 (6)
C134—H13E	0.9900	C282—H28A	0.9900
C134—H13F	0.9900	C282—H28B	0.9900
C135—C136	1.510 (8)	C283—C284	1.525 (7)
C135—H13G	0.9900	C283—H28C	0.9900
C135—H13H	0.9900	C283—H28D	0.9900
C136—H13I	0.9900	C284—C285	1.525 (7)
C136—H13J	0.9900	C284—H28E	0.9900
C141—O14	1.256 (5)	C284—H28F	0.9900
C141—C142	1.500 (6)	C285—C286	1.519 (6)
C142—C143	1.540 (6)	C285—H28G	0.9900
C142—H14A	0.9900	C285—H28H	0.9900
C142—H14B	0.9900	C286—H28I	0.9900
C143—C144	1.521 (6)	C286—H28J	0.9900
C143—H14C	0.9900	Cr1—N15	1.993 (4)
C143—H14D	0.9900	Cr1—N13	1.993 (4)
C144—C145	1.527 (6)	Cr1—N11	1.996 (4)
C144—H14E	0.9900	Cr1—N16	2.003 (4)
C144—H14F	0.9900	Cr1—N12	2.008 (4)
C145—C146	1.515 (6)	Cr1—N14	2.011 (4)
C145—H14G	0.9900	Cr2—N21	1.999 (6)
C145—H14H	0.9900	Cr2—N23^ii	2.000 (5)
C146—H14I	0.9900	Cr2—N23	2.000 (5)
C146—H14J	0.9900	Cr2—N22	2.003 (4)
C211—O21	1.259 (5)	Cr2—N22^ii	2.003 (4)
C211—C212	1.502 (7)	Cr2—N24	2.007 (6)
C212—C213	1.540 (6)	N11—C11	1.168 (6)
C212—H21A	0.9900	N12—C12	1.153 (6)
C212—H21B	0.9900	N13—C13	1.164 (6)
C213—C214	1.535 (6)	N14—C14	1.157 (6)
C213—H21C	0.9900	N15—C15	1.157 (6)
C213—H21D	0.9900	N16—C16	1.156 (6)
C214—C215	1.511 (8)	N21—C21	1.155 (9)
C214—H21E	0.9900	N22—C22	1.169 (6)
C214—H21F	0.9900	N23—C23	1.149 (6)
C215—C216	1.526 (8)	N24—C24	1.162 (8)
C215—H21G	0.9900	C11—S11	1.629 (5)
C215—H21H	0.9900	C12—S12	1.633 (5)
C216—H21I	0.9900	C13—S13	1.633 (5)
C216—H21J	0.9900	C14—S14	1.632 (5)
C221—O22	1.245 (5)	C15—S15	1.629 (5)
C221—C222	1.505 (6)	C16—S16	1.637 (5)
C222—C223	1.532 (7)	C21—S21	1.629 (8)
C222—H22A	0.9900	C22—S22	1.636 (5)
C222—H22B	0.9900	C23—S23	1.641 (6)
C223—C224	1.526 (7)	C24—S24	1.642 (7)
O11^i—Er1—O11	140.65 (16)	C225—C224—H22F	108.4
O11^i—Er1—O13^i	144.84 (11)	C223—C224—H22F	108.4
O11—Er1—O13^i	73.47 (11)	H22E—C224—H22F	107.5
O11^i—Er1—O13	73.47 (11)	C226—C225—C224	114.8 (4)
O11—Er1—O13	144.84 (11)	C226—C225—H22G	108.6
O13^i—Er1—O13	75.31 (15)	C224—C225—H22G	108.6
O11^i—Er1—O12	72.35 (11)	C226—C225—H22H	108.6
O11—Er1—O12	76.54 (12)	C224—C225—H22H	108.6
O13^i—Er1—O12	139.30 (10)	H22G—C225—H22H	107.6
O13—Er1—O12	120.16 (11)	N221—C226—C225	114.0 (4)
O11^i—Er1—O12^i	76.54 (11)	N221—C226—H22I	108.7
O11—Er1—O12^i	72.35 (11)	C225—C226—H22I	108.7
O13^i—Er1—O12^i	120.16 (11)	N221—C226—H22J	108.7
O13—Er1—O12^i	139.30 (10)	C225—C226—H22J	108.7
O12—Er1—O12^i	74.48 (15)	H22I—C226—H22J	107.6
O11^i—Er1—O14	79.76 (11)	O23—C231—N231	122.6 (4)
O11—Er1—O14	113.25 (11)	O23—C231—C232	119.6 (4)
O13^i—Er1—O14	76.44 (10)	N231—C231—C232	117.8 (4)
O13—Er1—O14	74.00 (10)	C231—C232—C233	114.3 (4)
O12—Er1—O14	141.87 (10)	C231—C232—H23A	108.7
O12^i—Er1—O14	74.12 (10)	C233—C232—H23A	108.7
O11^i—Er1—O14^i	113.25 (11)	C231—C232—H23B	108.7
O11—Er1—O14^i	79.76 (11)	C233—C232—H23B	108.7
O13^i—Er1—O14^i	74.00 (10)	H23A—C232—H23B	107.6
O13—Er1—O14^i	76.44 (10)	C232—C233—C234	113.9 (5)
O12—Er1—O14^i	74.12 (10)	C232—C233—H23C	108.8
O12^i—Er1—O14^i	141.87 (10)	C234—C233—H23C	108.8
O14—Er1—O14^i	142.41 (14)	C232—C233—H23D	108.8
O26—Er2—O28	147.06 (11)	C234—C233—H23D	108.8
O26—Er2—O21	93.38 (11)	H23C—C233—H23D	107.7
O28—Er2—O21	94.22 (11)	C235—C234—C233	114.5 (4)
O26—Er2—O25	100.67 (11)	C235—C234—H23E	108.6
O28—Er2—O25	91.02 (11)	C233—C234—H23E	108.6
O21—Er2—O25	145.18 (11)	C235—C234—H23F	108.6
O26—Er2—O22	75.14 (11)	C233—C234—H23F	108.6
O28—Er2—O22	76.68 (11)	H23E—C234—H23F	107.6
O21—Er2—O22	72.66 (11)	C236—C235—C234	114.1 (4)
O25—Er2—O22	141.73 (11)	C236—C235—H23G	108.7
O26—Er2—O24	72.60 (11)	C234—C235—H23G	108.7
O28—Er2—O24	140.20 (11)	C236—C235—H23H	108.7
O21—Er2—O24	74.35 (11)	C234—C235—H23H	108.7
O25—Er2—O24	79.71 (11)	H23G—C235—H23H	107.6
O22—Er2—O24	131.67 (11)	N231—C236—C235	113.6 (4)
O26—Er2—O23	141.28 (10)	N231—C236—H23I	108.8
O28—Er2—O23	71.64 (10)	C235—C236—H23I	108.8
O21—Er2—O23	77.63 (11)	N231—C236—H23J	108.8
O25—Er2—O23	71.46 (11)	C235—C236—H23J	108.8
O22—Er2—O23	134.26 (11)	H23I—C236—H23J	107.7
O24—Er2—O23	68.70 (10)	O24—C241—N241	122.3 (4)
O26—Er2—O27	76.01 (11)	O24—C241—C242	120.1 (4)
O28—Er2—O27	78.58 (11)	N241—C241—C242	117.6 (4)
O21—Er2—O27	142.59 (10)	C241—C242—C243	113.3 (4)
O25—Er2—O27	72.14 (11)	C241—C242—H24A	108.9
O22—Er2—O27	69.96 (11)	C243—C242—H24A	108.9
O24—Er2—O27	132.54 (10)	C241—C242—H24B	108.9
O23—Er2—O27	131.82 (11)	C243—C242—H24B	108.9
C111—N111—C116	126.1 (4)	H24A—C242—H24B	107.7
C111—N111—H11K	116.9	C242—C243—C244	114.2 (4)
C116—N111—H11K	116.9	C242—C243—H24C	108.7
C121—N121—C126	125.7 (4)	C244—C243—H24C	108.7
C121—N121—H12K	117.2	C242—C243—H24D	108.7
C126—N121—H12K	117.2	C244—C243—H24D	108.7
C131—N131—C136	126.6 (6)	H24C—C243—H24D	107.6
C131—N131—H13K	116.7	C245—C244—C243	114.3 (4)
C136—N131—H13K	116.7	C245—C244—H24E	108.7
C141—N141—C146	126.8 (4)	C243—C244—H24E	108.7
C141—N141—H14K	116.6	C245—C244—H24F	108.7
C146—N141—H14K	116.6	C243—C244—H24F	108.7
C211—N211—C216	127.1 (5)	H24E—C244—H24F	107.6
C211—N211—H21K	116.4	C244—C245—C246	114.5 (4)
C216—N211—H21K	116.4	C244—C245—H24G	108.6
C221—N221—C226	126.0 (4)	C246—C245—H24G	108.6
C221—N221—H22K	117.0	C244—C245—H24H	108.6
C226—N221—H22K	117.0	C246—C245—H24H	108.6
C231—N231—C236	125.7 (4)	H24G—C245—H24H	107.6
C231—N231—H23K	117.1	N241—C246—C245	112.2 (5)
C236—N231—H23K	117.1	N241—C246—H24I	109.2
C241—N241—C246	125.7 (4)	C245—C246—H24I	109.2
C241—N241—H24K	117.2	N241—C246—H24J	109.2
C246—N241—H24K	117.2	C245—C246—H24J	109.2
C251—N251—C256	125.7 (5)	H24I—C246—H24J	107.9
C251—N251—H25K	117.2	O25—C251—N251	120.1 (5)
C256—N251—H25K	117.2	O25—C251—C252	120.3 (4)
C261—N261—C266	126.5 (4)	N251—C251—C252	119.6 (4)
C261—N261—H26K	116.7	C251—C252—C253	114.2 (4)
C266—N261—H26K	116.7	C251—C252—H25A	108.7
C271—N271—C276	126.7 (4)	C253—C252—H25A	108.7
C271—N271—H27K	116.7	C251—C252—H25B	108.7
C276—N271—H27K	116.7	C253—C252—H25B	108.7
C281—N281—C286	125.3 (4)	H25A—C252—H25B	107.6
C281—N281—H28K	117.3	C254—C253—C252	114.5 (4)
C286—N281—H28K	117.3	C254—C253—H25C	108.6
O11—C111—N111	121.0 (4)	C252—C253—H25C	108.6
O11—C111—C112	120.0 (5)	C254—C253—H25D	108.6
N111—C111—C112	119.0 (4)	C252—C253—H25D	108.6
C111—C112—C113	112.4 (4)	H25C—C253—H25D	107.6
C111—C112—H11A	109.1	C255—C254—C253	114.4 (4)
C113—C112—H11A	109.1	C255—C254—H25E	108.7
C111—C112—H11B	109.1	C253—C254—H25E	108.7
C113—C112—H11B	109.1	C255—C254—H25F	108.7
H11A—C112—H11B	107.8	C253—C254—H25F	108.7
C114—C113—C112	114.0 (5)	H25E—C254—H25F	107.6
C114—C113—H11C	108.8	C256—C255—C254	113.6 (5)
C112—C113—H11C	108.8	C256—C255—H25G	108.8
C114—C113—H11D	108.8	C254—C255—H25G	108.8
C112—C113—H11D	108.8	C256—C255—H25H	108.8
H11C—C113—H11D	107.7	C254—C255—H25H	108.8
C115—C114—C113	115.9 (4)	H25G—C255—H25H	107.7
C115—C114—H11E	108.3	N251—C256—C255	113.6 (4)
C113—C114—H11E	108.3	N251—C256—H25I	108.8
C115—C114—H11F	108.3	C255—C256—H25I	108.8
C113—C114—H11F	108.3	N251—C256—H25J	108.8
H11E—C114—H11F	107.4	C255—C256—H25J	108.8
C114—C115—C116	115.0 (4)	H25I—C256—H25J	107.7
C114—C115—H11G	108.5	O26—C261—N261	120.0 (5)
C116—C115—H11G	108.5	O26—C261—C262	122.1 (5)
C114—C115—H11H	108.5	N261—C261—C262	117.9 (4)
C116—C115—H11H	108.5	C261—C262—C263	112.4 (4)
H11G—C115—H11H	107.5	C261—C262—H26A	109.1
N111—C116—C115	113.6 (4)	C263—C262—H26A	109.1
N111—C116—H11I	108.8	C261—C262—H26B	109.1
C115—C116—H11I	108.8	C263—C262—H26B	109.1
N111—C116—H11J	108.8	H26A—C262—H26B	107.9
C115—C116—H11J	108.8	C264—C263—C262	114.0 (4)
H11I—C116—H11J	107.7	C264—C263—H26C	108.7
O12—C121—N121	121.8 (4)	C262—C263—H26C	108.7
O12—C121—C122	119.4 (4)	C264—C263—H26D	108.7
N121—C121—C122	118.8 (4)	C262—C263—H26D	108.7
C121—C122—C123	111.6 (4)	H26C—C263—H26D	107.6
C121—C122—H12A	109.3	C265—C264—C263	115.2 (4)
C123—C122—H12A	109.3	C265—C264—H26E	108.5
C121—C122—H12B	109.3	C263—C264—H26E	108.5
C123—C122—H12B	109.3	C265—C264—H26F	108.5
H12A—C122—H12B	108.0	C263—C264—H26F	108.5
C124—C123—C122	114.5 (4)	H26E—C264—H26F	107.5
C124—C123—H12C	108.6	C264—C265—C266	114.2 (5)
C122—C123—H12C	108.6	C264—C265—H26G	108.7
C124—C123—H12D	108.6	C266—C265—H26G	108.7
C122—C123—H12D	108.6	C264—C265—H26H	108.7
H12C—C123—H12D	107.6	C266—C265—H26H	108.7
C123—C124—C125	114.8 (4)	H26G—C265—H26H	107.6
C123—C124—H12E	108.6	N261—C266—C265	113.6 (4)
C125—C124—H12E	108.6	N261—C266—H26I	108.8
C123—C124—H12F	108.6	C265—C266—H26I	108.8
C125—C124—H12F	108.6	N261—C266—H26J	108.8
H12E—C124—H12F	107.6	C265—C266—H26J	108.8
C126—C125—C124	113.6 (4)	H26I—C266—H26J	107.7
C126—C125—H12G	108.8	O27—C271—N271	121.6 (4)
C124—C125—H12G	108.8	O27—C271—C272	120.7 (4)
C126—C125—H12H	108.8	N271—C271—C272	117.7 (4)
C124—C125—H12H	108.8	C271—C272—C273	114.6 (4)
H12G—C125—H12H	107.7	C271—C272—H27A	108.6
N121—C126—C125	113.5 (4)	C273—C272—H27A	108.6
N121—C126—H12I	108.9	C271—C272—H27B	108.6
C125—C126—H12I	108.9	C273—C272—H27B	108.6
N121—C126—H12J	108.9	H27A—C272—H27B	107.6
C125—C126—H12J	108.9	C272—C273—C274	114.1 (4)
H12I—C126—H12J	107.7	C272—C273—H27C	108.7
O13—C131—N131	115.4 (5)	C274—C273—H27C	108.7
O13—C131—C132	126.4 (5)	C272—C273—H27D	108.7
N131—C131—C132	118.1 (5)	C274—C273—H27D	108.7
C131—C132—C133	121.5 (7)	H27C—C273—H27D	107.6
C131—C132—H13A	107.0	C275—C274—C273	115.2 (4)
C133—C132—H13A	107.0	C275—C274—H27E	108.5
C131—C132—H13B	107.0	C273—C274—H27E	108.5
C133—C132—H13B	107.0	C275—C274—H27F	108.5
H13A—C132—H13B	106.7	C273—C274—H27F	108.5
C134—C133—C132	117.7 (5)	H27E—C274—H27F	107.5
C134—C133—H13C	107.9	C276—C275—C274	113.2 (4)
C132—C133—H13C	107.9	C276—C275—H27G	108.9
C134—C133—H13D	107.9	C274—C275—H27G	108.9
C132—C133—H13D	107.9	C276—C275—H27H	108.9
H13C—C133—H13D	107.2	C274—C275—H27H	108.9
C135—C134—C133	120.7 (5)	H27G—C275—H27H	107.7
C135—C134—H13E	107.1	N271—C276—C275	113.7 (4)
C133—C134—H13E	107.1	N271—C276—H27I	108.8
C135—C134—H13F	107.1	C275—C276—H27I	108.8
C133—C134—H13F	107.1	N271—C276—H27J	108.8
H13E—C134—H13F	106.8	C275—C276—H27J	108.8
C134—C135—C136	119.3 (6)	H27I—C276—H27J	107.7
C134—C135—H13G	107.5	O28—C281—N281	119.9 (4)
C136—C135—H13G	107.5	O28—C281—C282	120.3 (4)
C134—C135—H13H	107.5	N281—C281—C282	119.8 (4)
C136—C135—H13H	107.5	C281—C282—C283	114.2 (4)
H13G—C135—H13H	107.0	C281—C282—H28A	108.7
N131—C136—C135	117.1 (5)	C283—C282—H28A	108.7
N131—C136—H13I	108.0	C281—C282—H28B	108.7
C135—C136—H13I	108.0	C283—C282—H28B	108.7
N131—C136—H13J	108.0	H28A—C282—H28B	107.6
C135—C136—H13J	108.0	C284—C283—C282	113.8 (4)
H13I—C136—H13J	107.3	C284—C283—H28C	108.8
O14—C141—N141	120.6 (4)	C282—C283—H28C	108.8
O14—C141—C142	120.4 (4)	C284—C283—H28D	108.8
N141—C141—C142	119.0 (4)	C282—C283—H28D	108.8
C141—C142—C143	116.3 (4)	H28C—C283—H28D	107.7
C141—C142—H14A	108.2	C283—C284—C285	114.2 (4)
C143—C142—H14A	108.2	C283—C284—H28E	108.7
C141—C142—H14B	108.2	C285—C284—H28E	108.7
C143—C142—H14B	108.2	C283—C284—H28F	108.7
H14A—C142—H14B	107.4	C285—C284—H28F	108.7
C144—C143—C142	114.2 (4)	H28E—C284—H28F	107.6
C144—C143—H14C	108.7	C286—C285—C284	114.0 (4)
C142—C143—H14C	108.7	C286—C285—H28G	108.7
C144—C143—H14D	108.7	C284—C285—H28G	108.7
C142—C143—H14D	108.7	C286—C285—H28H	108.7
H14C—C143—H14D	107.6	C284—C285—H28H	108.7
C143—C144—C145	114.1 (4)	H28G—C285—H28H	107.6
C143—C144—H14E	108.7	N281—C286—C285	113.4 (4)
C145—C144—H14E	108.7	N281—C286—H28I	108.9
C143—C144—H14F	108.7	C285—C286—H28I	108.9
C145—C144—H14F	108.7	N281—C286—H28J	108.9
H14E—C144—H14F	107.6	C285—C286—H28J	108.9
C146—C145—C144	113.9 (4)	H28I—C286—H28J	107.7
C146—C145—H14G	108.8	C111—O11—Er1	148.6 (3)
C144—C145—H14G	108.8	C121—O12—Er1	142.5 (3)
C146—C145—H14H	108.8	C131—O13—Er1	139.5 (3)
C144—C145—H14H	108.8	C141—O14—Er1	144.0 (3)
H14G—C145—H14H	107.7	C211—O21—Er2	144.7 (3)
N141—C146—C145	114.4 (4)	C221—O22—Er2	143.6 (3)
N141—C146—H14I	108.6	C231—O23—Er2	143.0 (3)
C145—C146—H14I	108.6	C241—O24—Er2	143.8 (3)
N141—C146—H14J	108.6	C251—O25—Er2	142.9 (3)
C145—C146—H14J	108.6	C261—O26—Er2	149.4 (3)
H14I—C146—H14J	107.6	C271—O27—Er2	145.0 (3)
O21—C211—N211	120.9 (5)	C281—O28—Er2	144.9 (3)
O21—C211—C212	120.1 (4)	N15—Cr1—N13	89.14 (15)
N211—C211—C212	119.0 (4)	N15—Cr1—N11	89.58 (15)
C211—C212—C213	113.7 (4)	N13—Cr1—N11	178.72 (16)
C211—C212—H21A	108.8	N15—Cr1—N16	179.39 (16)
C213—C212—H21A	108.8	N13—Cr1—N16	90.97 (15)
C211—C212—H21B	108.8	N11—Cr1—N16	90.31 (16)
C213—C212—H21B	108.8	N15—Cr1—N12	90.32 (16)
H21A—C212—H21B	107.7	N13—Cr1—N12	90.90 (15)
C214—C213—C212	114.6 (4)	N11—Cr1—N12	89.13 (16)
C214—C213—H21C	108.6	N16—Cr1—N12	89.08 (16)
C212—C213—H21C	108.6	N15—Cr1—N14	90.08 (17)
C214—C213—H21D	108.6	N13—Cr1—N14	91.02 (16)
C212—C213—H21D	108.6	N11—Cr1—N14	88.95 (16)
H21C—C213—H21D	107.6	N16—Cr1—N14	90.52 (16)
C215—C214—C213	114.5 (5)	N12—Cr1—N14	178.04 (16)
C215—C214—H21E	108.6	N21—Cr2—N23^ii	90.20 (12)
C213—C214—H21E	108.6	N21—Cr2—N23	90.20 (12)
C215—C214—H21F	108.6	N23^ii—Cr2—N23	179.6 (2)
C213—C214—H21F	108.6	N21—Cr2—N22	90.02 (12)
H21E—C214—H21F	107.6	N23^ii—Cr2—N22	90.65 (17)
C214—C215—C216	113.9 (6)	N23—Cr2—N22	89.35 (17)
C214—C215—H21G	108.8	N21—Cr2—N22^ii	90.02 (12)
C216—C215—H21G	108.8	N23^ii—Cr2—N22^ii	89.35 (17)
C214—C215—H21H	108.8	N23—Cr2—N22^ii	90.65 (17)
C216—C215—H21H	108.8	N22—Cr2—N22^ii	180.0 (2)
H21G—C215—H21H	107.7	N21—Cr2—N24	180.000 (1)
N211—C216—C215	114.3 (5)	N23^ii—Cr2—N24	89.80 (12)
N211—C216—H21I	108.7	N23—Cr2—N24	89.80 (12)
C215—C216—H21I	108.7	N22—Cr2—N24	89.98 (12)
N211—C216—H21J	108.7	N22^ii—Cr2—N24	89.98 (12)
C215—C216—H21J	108.7	C11—N11—Cr1	178.1 (4)
H21I—C216—H21J	107.6	C12—N12—Cr1	175.2 (4)
O22—C221—N221	122.5 (4)	C13—N13—Cr1	170.4 (4)
O22—C221—C222	119.5 (4)	C14—N14—Cr1	174.5 (4)
N221—C221—C222	118.0 (4)	C15—N15—Cr1	177.7 (4)
C221—C222—C223	112.3 (4)	C16—N16—Cr1	173.2 (4)
C221—C222—H22A	109.1	C21—N21—Cr2	180.0
C223—C222—H22A	109.1	C22—N22—Cr2	170.7 (4)
C221—C222—H22B	109.1	C23—N23—Cr2	175.1 (4)
C223—C222—H22B	109.1	C24—N24—Cr2	180.000 (1)
H22A—C222—H22B	107.9	N11—C11—S11	178.8 (5)
C224—C223—C222	113.8 (4)	N12—C12—S12	179.9 (7)
C224—C223—H22C	108.8	N13—C13—S13	179.1 (5)
C222—C223—H22C	108.8	N14—C14—S14	178.5 (6)
C224—C223—H22D	108.8	N15—C15—S15	178.7 (5)
C222—C223—H22D	108.8	N16—C16—S16	178.6 (5)
H22C—C223—H22D	107.7	N21—C21—S21	180.0
C225—C224—C223	115.3 (4)	N22—C22—S22	178.6 (5)
C225—C224—H22E	108.4	N23—C23—S23	178.7 (5)
C223—C224—H22E	108.4	N24—C24—S24	180.000 (1)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N111—H11K···S13	0.88	2.60	3.429 (4)	157
N141—H14K···S21^iii	0.88	2.88	3.563 (4)	135
N131—H13K···S21^iii	0.88	2.93	3.499 (7)	124
N231—H23K···S22	0.88	2.72	3.445 (4)	141
N221—H22K···S16	0.88	2.82	3.545 (4)	141
N241—H24K···S11^iv	0.88	2.89	3.563 (4)	135
N261—H26K···S11^iv	0.88	2.46	3.309 (4)	161
N271—H27K···S23^iv	0.88	2.71	3.429 (4)	139
N121—H12K···O14^i	0.88	2.19	2.864 (5)	133
N141—H14K···O13^i	0.88	2.14	2.793 (5)	131
N211—H21K···O23	0.88	2.03	2.801 (6)	145
N251—H25K···O24	0.88	2.02	2.788 (5)	145
N271—H27K···O25	0.88	2.29	2.904 (5)	127
N281—H28K···O27	0.88	2.11	2.845 (5)	140

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