Redetermination of the lanthanum iron sulfide La₅₂Fe₁₂S₉₀

A redetermination of the structure of `La_32.66Fe₁₁S₆₀' in the trigonal space group Rm led to the new formula La₅₂Fe₁₂S₉₀ and to a redefinition of the structure type. In the structure, the Fe²⁺ cations occur in Fe₂S₉ dimers of face-sharing octa­hedra (with 3m symmetry). The dimers are linked by face- and vertex-sharing bi- and tricapped LaS₆ trigonal prisms (with m symmetry) to form a three-dimensional network containing two types of cubocta­hedral cavities. The larger cavities remain empty, while the smaller ones accommodate alternative sites for disordered La³⁺ cations.

S1. Comment

In a search for materials with interesting magnetic properties, we have begun a reinvestigation of the R–Fe–S system (R = rare earth metal). With the larger rare-earth metals, phases of three different compositions are formed, viz. R₂Fe_2-δS₅ (R = La, Ce and Pr), R₃Fe_2-δS₇ (R = La, Ce, Pr and Nd) and R₅₂Fe₁₂S₉₀ (R = La, Ce, Pr and Nd) (Collin et al., 1968; Patrie et al., 1968; Du & Tang, 1984). We have recently determined the structures of Ce₂Fe_1.82S₅ (Harms et al., 2005) and Ce₃Fe_1.94S₇ (Mills & Ruck, 2004). The structure of La₅₂Fe₁₂S₉₀ is the subject of this communication.

La₅₂Fe₁₂S₉₀ adopts a structure type that has been the source of considerable confusion. The existence of a family of compounds of composition R₂TS₄ (R = La and Ce and T = Cr, Mn and Fe) having monoclinic cell parameters was first reported by Patrie et al. (1968). The crystal structures of La_32.66T₁₁S₆₀ (T = Mn and Fe) were subsequently determined in the non-standard monoclinic space group Bm (Collin & Laruelle, 1974), but it was later suggested that the symmetry of the structures is actually trigonal (Cenzual et al., 1990). More recently, an X-ray diffraction investigation of La_15.9Cr_5.4S₃₂ established that the correct space group for the structure type is R3m (Litteer et al., 1999). We report here the redetermination of `La_32.66Fe₁₁S₆₀' in R3m and propose the new formula La₅₂Fe₁₂S₉₀. Views of the structure along [001] and [110] are presented in Figs. 1 and 2. Selected geometric parameters are listed in Table 1.

The two independent Fe atoms occur in Fe₂S₉ dimers of face-sharing octahedra, which reside on the 3 axes. The dimers are composed of octahedra that are trigonally compressed along [001]. The terminal Fe1—S3 and Fe2—S1 distances are both shorter than the bridging Fe1—S2 and Fe2—S2 distances (Table 1), suggesting a repulsion between the iron cations. The resulting Fe1···Fe2 distance of 3.222 (7) Å is considerably longer than the 2.980 (6) Å distance between Fe atoms in the [FeS_6/2] chains of Ce₃Fe_1.94S₇ (Mills & Ruck, 2004). The Fe—S distances in La₅₂Fe₁₂S₉₀ are comparable to those of 2.45–2.67 Å found in the FeS₆ octahedra of La₂Fe₂S₅ (Besrest & Collin, 1977).

The La atoms occupy several different types of coordination environments, owing in part to the positional disorder of atom La1 (see below). The most populated La1 site, La1b, and the fully occupied La2 and La3 sites centre bi- and tricapped trigonal prisms (or alternatively, square antiprisms and monocapped square antiprisms) of S atoms. If all La—S distances less than 4 Å are considered, then La1b [La1b—S = 2.774 (4)–3.352 96) Å] and La3 [La3—S = 2.8995 (13)–3.811 (5) Å] can be described as eight-coordinate, and La2 [La2—S = 2.875 (3)–3.437 (4) Å] as nine-coordinate. The range of La—S distances is similar to that observed in the capped trigonal prisms of La₄Ge₃S₁₂ (2.86–3.73 Å; Mazurier & Etienne, 1974).

In addition to sharing faces and vertices with one another, the prisms each share either one (La1bS₈ and La3S₈) or two (La2S₉) faces with an Fe₂S₉ dimer, as well as a vertex with a neighbouring dimer. The dimers, in turn, share their twelve lateral faces and all of their vertices with La-centred polyhedra. The resulting three-dimensional network contains large cuboctahedral cavities. Two types of cavities alternate along the 3 axes, separated by the Fe₂S₉ dimers. Smaller cavities outlined by six S1 and six S4 atoms surround the 3b sites, and larger cavities outlined by six S3 and six S5 atoms surround the 3a sites. The volumes of the cavities defined by the atom centres are 114 and 132 ų, respectively (calculated with the program VOID95; Koch & Fischer, 1995).

While the larger cavity remains empty, the smaller cavity accommodates alternative sites for the disordered La atom, La1. Site La1b, at the edge of the cavity, is non-ideal, since it is located at only 3.60 (2) Å from itself. The La atoms, therefore, move away from this position and occupy a path of six closely spaced sites (La1a–La1f) that extends into the neighbouring cavity (Fig. 3). The total occupancy of these sites is 8/9, the vacancies being necessary for charge balance. The outer sites, La1a–La1c, which have a combined occupancy of approximately 80%, are eight-coordinate, with bicapped trigonal–prismatic (or square–antiprismatic) coordination geometries similar to those of La2 and La3. However, more unusual coordination environments are encountered for the inner sites La1d–La1f, which have individual occupancies ranging from only 1 to 7%. La1d is coordinated by five S atoms in a square–pyramidal arrangement, La1e is coordinated by eight S atoms in a bicapped trigonal–prismatic arrangement, and La1f, located at the centre of the cavity, is coordinated by six S atoms in an octahedral arrangement. The split La1 positions suggest that the trivalent cations are mobile; the sparsely occupied inner sites can be regarded as local energy minima on the path between the more favourable outer sites.

Aside from symmetry considerations, the main differences between our structural model and those previously proposed for the structure type involve the filling of the two cavities. In the first structures of this type to be determined, La_32.66T₁₁S₆₀ (T = Mn and Fe), the smaller cavity contains an implausible T₂ dumbbell, and the sites at the edge of the cavity, equivalent to La1b in our structure, are 60–80% occupied (Collin & Laruelle, 1974). In the more recently published structure of La_15.9Cr_5.4S₃₂, three sites just outside the smaller cavity are partially filled by La or Cr, with a total occupancy of approximately 90%, and one site inside the cavity is occupied by an S atom with a non-positive definite displacement ellipsoid (Litteer et al., 1999). An additional S atom is located inside the larger cavity, which remains empty in the other structures. However, since La_15.9Cr_5.4S₃₂ was synthesized in an LaCl₃ flux, it is possible that this site actually belongs to a misassigned Cl atom. Using a similar synthetic method, we have recently isolated the compounds Ce₅₃Fe₁₂S₉₀X₃, in which X atoms (X = Cl, Br or I) occupy this site, from reactions in CeX₃ fluxes. The structures of the filled compounds will be communicated shortly (Mills & Ruck, 2005).

S2. Experimental

Hexagonal prisms of La₅₂Fe₁₂S₉₀ were unexpectedly isolated from a flux reaction designed to produce La₃Fe₂S₇. Starting reactants were lanthanum (rod, > 99.5%, Treibacher; freshly filed under Ar prior to use), iron (powder, 99.99%, ABCR), and sulfur [powder, > 99%, VEB Laborchemie; recrystallized from CS₂, then purified of C according to the method of von Wartenberg et al. (1956)]. A 1:1 mixture of LiCl (p.a., Merck) and KCl (p.a., J. T. Baker) was used as a flux after being heated under dynamic vacuum to remove any moisture. The elements, in an La:Fe:S ratio of 3:2:7 (0.25 g in total), were added to the LiCl/KCl flux (0.5 g) in a fused-silica ampoule (6 cm in length, 0.8 cm in diameter), which was then sealed under vacuum (10⁻³ Torr). The reaction mixture was heated at 1170 K for four days and then cooled to room temperature over a period of four days. The flux was removed by washing the sample several times with water and ethanol. Energy-dispersive X-ray (EDX) analysis on a Philips XL30 scanning electron microscope of crystals isolated from the product confirmed the presence of La, Fe and S in the appropriate ratios. Analysis (mol.%): La 34.8 (2), Fe 7.1 (5), S 58.1 (3) (average of two analyses).

S3. Refinement

In the new data set collected for the title compound, the intensity statistics were consistent with Laue symmetry 3m, and a trigonal cell was found. The only systematic reflection condition obeyed was that for R-centring (hkl: −h + k + l = 3n, obverse setting). The centrosymmetric space group R3m was therefore chosen, on the basis of the close relationship between the structures of La₅₂Fe₁₂S₉₀ and La_15.9Cr_5.4S₃₂ (Litteer et al., 1999). No evidence of superstructure, symmetry lowering or twinning was observed. After three lanthanum, two iron and five sulfur sites were found through repeated refinements and difference Fourier syntheses, additional residual electron density remained in a series of closely spaced sites extending from La1 to the centre of the neighbouring cuboctahedral cavity at (0, 0, 1/2). These were attributed to a positional disorder of La1. The six split positions La1a–La1f were refined with the same isotropic displacement parameter, and their occupancies were constrained to total 8/9, as required for charge balance. The occasional filling of the cavity requires a structural readjustment, which is reflected in the larger displacement ellipsoids of some atoms, particularly those defining the cavity (S1 and S4). Atomic positions were standardized using the program STRUCTURE TIDY (Gelato & Parthé, 1987).

Computing details

Data collection: X-AREA (Stoe & Cie, 2004); cell refinement: X-AREA; data reduction: X-RED (Stoe & Cie, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXL97.

Figures

	Fig. 1. View of the structure of La52Fe12S90 along [001]. Displacement ellipsoids are drawn at the 90% probability level. La atoms are dark grey, Fe atoms medium grey and S atoms light grey.
	Fig. 2. A (110) section of the structure of La52Fe12S90, with the atomic labelling scheme indicated. Displacement ellipsoids are drawn at the 90% probability level. La atoms are dark grey, Fe atoms medium grey and S atoms light grey. [Symmetry code: (i) x + 2/3, y + 1/3, z + 1/3.]
	Fig. 3. Positional disorder of La1 in La52Fe12S90. A path of six closely spaced sites extends into the smaller cuboctahedral cavity. The size of the La1a–La1f atoms at each site represents their occupancy, and the lines connecting them represent possible paths between the sites. The total occupancy of the sites is 8/9.

lanthanum(III) iron(II) sulfide

Crystal data

La52Fe12S90	Dx = 4.813 Mg m^−3
Mr = 10778.92	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3m	Cell parameters from 22416 reflections
Hall symbol: -R 3 2"	θ = 1.9–27.3°
a = 14.0426 (5) Å	µ = 16.96 mm^−1
c = 21.776 (1) Å	T = 293 K
V = 3718.8 (3) Å^3	Prism, black
Z = 1	0.15 × 0.12 × 0.10 mm
F(000) = 4716

Data collection

Stoe IPDS-II diffractometer	1018 independent reflections
Radiation source: fine-focus sealed tube	1000 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.041
Detector resolution: 6.67 pixels mm^-1	θmax = 27.0°, θmin = 1.9°
ω scans	h = −17→17
Absorption correction: numerical [X-RED (Stoe & Cie, 2001); crystal description optimized based on equivalent reflections using X-SHAPE (Stoe & Cie, 1999)]	k = −17→16
Tmin = 0.210, Tmax = 0.363	l = −27→27
19622 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)] = 0.043	w = 1/[σ^2(Fo^2) + (0.033P)^2 + 405P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.104	(Δ/σ)max = 0.001
S = 1.20	Δρmax = 3.27 e Å^−3
1018 reflections	Δρmin = −4.12 e Å^−3
65 parameters	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
1 restraint	Extinction coefficient: 0.00033 (2)

Special details

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

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

The La1 atom is positionally disordered over six sites La1a–f with a total occupancy of 8/9.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
La1A	0.1407 (2)	0.2814 (5)	0.3752 (4)	0.0131 (4)*	0.139 (2)
La1B	0.1289 (2)	0.2577 (5)	0.4045 (4)	0.0131 (4)*	0.447 (19)
La1C	0.1219 (4)	0.2439 (8)	0.4171 (7)	0.0131 (4)*	0.22 (2)
La1D	0.080 (2)	0.160 (5)	0.453 (2)	0.0131 (4)*	0.013 (2)
La1E	0.0456 (5)	0.0911 (10)	0.4957 (5)	0.0131 (4)*	0.0672 (19)
La1F	0.0000	0.0000	0.5000	0.0131 (4)*	0.033 (6)
La2	0.46886 (3)	0.53114 (3)	0.41361 (3)	0.0149 (3)
La3	0.53548 (3)	0.46452 (3)	0.23845 (4)	0.0164 (3)
Fe1	0.0000	0.0000	0.1838 (3)	0.0470 (13)
Fe2	0.0000	0.0000	0.3318 (2)	0.0258 (9)
S1	0.4181 (2)	0.5819 (2)	0.2757 (4)	0.0626 (18)
S2	0.57968 (17)	0.42032 (17)	0.0706 (2)	0.0338 (10)
S3	0.75397 (14)	0.24603 (14)	0.20624 (16)	0.0198 (7)
S4	0.3024 (4)	0.0000	0.5000	0.0363 (10)
S5	0.2987 (3)	0.0000	0.0000	0.0188 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
La2	0.0120 (3)	0.0120 (3)	0.0225 (4)	0.0074 (3)	0.00089 (14)	−0.00089 (14)
La3	0.0109 (3)	0.0109 (3)	0.0235 (4)	0.0025 (3)	0.00282 (15)	−0.00282 (15)
Fe1	0.0398 (17)	0.0398 (17)	0.062 (3)	0.0199 (9)	0.000	0.000
Fe2	0.0152 (11)	0.0152 (11)	0.047 (2)	0.0076 (5)	0.000	0.000
S1	0.0301 (18)	0.0301 (18)	0.133 (6)	0.019 (2)	0.0150 (15)	−0.0150 (15)
S2	0.0129 (12)	0.0129 (12)	0.070 (3)	0.0027 (14)	0.0000 (9)	0.0000 (9)
S3	0.0136 (11)	0.0136 (11)	0.0308 (17)	0.0058 (13)	−0.0028 (7)	0.0028 (7)
S4	0.053 (2)	0.0187 (18)	0.0260 (18)	0.0094 (9)	0.0052 (7)	0.0104 (15)
S5	0.0256 (13)	0.0163 (16)	0.0114 (13)	0.0081 (8)	−0.0007 (6)	−0.0014 (11)

Geometric parameters (Å, º)

La1B—S1^i	2.774 (4)	La3—La1B^xxi	4.056 (6)
La1B—S2^ii	2.858 (7)	Fe1—S3^iv	2.456 (4)
La1B—S4^iii	3.022 (6)	Fe1—S3^xxii	2.456 (4)
La1B—S2^iv	3.249 (9)	Fe1—S2^iv	2.727 (6)
La1B—S5^v	3.352 (6)	Fe1—S2^xxii	2.727 (6)
La2—S3^vi	2.875 (3)	Fe1—Fe2	3.222 (7)
La2—S2^ii	2.9006 (10)	Fe1—La2^i	3.625 (3)
La2—S5^ii	2.9737 (5)	Fe1—La2^x	3.625 (3)
La2—S3^vii	2.983 (4)	Fe1—La2^xiii	3.625 (3)
La2—S1	3.247 (8)	Fe1—La3^v	3.732 (3)
La2—S4^viii	3.437 (4)	Fe1—La3^xxii	3.732 (3)
La3—S3^viii	2.8995 (13)	Fe2—S1^x	2.432 (6)
La3—S4^ix	2.9132 (6)	Fe2—S1^xiii	2.432 (6)
La3—S1	2.968 (5)	Fe2—S2^xxii	2.595 (5)
La3—S5^ii	2.9769 (19)	Fe2—S2^iv	2.595 (5)
La3—S2	3.811 (5)	Fe2—La1D^xvi	3.29 (5)
Fe1—S3^v	2.456 (4)	Fe2—La1D^iii	3.29 (5)
Fe1—S2^v	2.727 (6)	Fe2—La1C^iii	3.500 (5)
Fe2—S1^i	2.432 (6)	S1—La1D^ix	2.42 (4)
Fe2—S2^v	2.595 (5)	S1—La1D^i	2.42 (4)
La1A—S2^ii	2.644 (7)	S1—Fe2^i	2.432 (6)
La1A—S2^iv	2.776 (9)	S1—La1E^xxi	2.645 (13)
La1A—S1^i	3.004 (5)	S1—La1C^i	2.694 (5)
La1A—S1^x	3.004 (5)	S1—La1C^ix	2.694 (5)
La1A—S5^v	3.037 (5)	S1—La1B^i	2.774 (4)
La1A—S5^vii	3.037 (5)	S1—La1B^ix	2.774 (4)
La1B—S1^x	2.775 (4)	S1—La1E^i	2.897 (11)
La1B—S4^xi	3.022 (6)	S1—La1E^ix	2.897 (11)
La1B—S5^vii	3.352 (6)	S1—La1A^ix	3.004 (5)
La1B—Fe2	3.511 (3)	S2—Fe2^v	2.595 (5)
La1C—S1^i	2.694 (5)	S2—La1A^xxi	2.644 (7)
La1C—S1^x	2.694 (5)	S2—Fe1^v	2.727 (6)
La1C—S4^iii	2.876 (8)	S2—La1A^xxiii	2.776 (9)
La1C—S4^xi	2.876 (8)	S2—La1B^xxi	2.858 (7)
La1C—S2^ii	3.040 (12)	S2—La2^xxiv	2.9005 (10)
La1C—S2^iv	3.467 (13)	S2—La2^xxi	2.9005 (10)
La1C—Fe2	3.500 (5)	S2—La1C^xxi	3.040 (12)
La1C—S5^v	3.536 (11)	S2—La1B^xxiii	3.249 (9)
La1C—S5^vii	3.536 (11)	S2—La1C^xxiii	3.467 (13)
La1C—La3^ii	3.892 (9)	S2—S1^xxi	3.487 (8)
La1D—S1^i	2.42 (4)	S2—S1^xxiv	3.487 (8)
La1D—S1^x	2.42 (4)	S3—Fe1^v	2.456 (4)
La1D—S4^xi	2.92 (4)	S3—La2^vi	2.875 (3)
La1D—S4^iii	2.92 (4)	S3—La3^viii	2.8995 (13)
La1D—Fe2	3.29 (5)	S3—La3^xix	2.8995 (13)
La1D—S1^ii	3.39 (5)	S3—La2^xxv	2.983 (4)
La1D—La3^ii	3.93 (5)	S3—S4^x	3.488 (5)
La1E—S1^ii	2.645 (13)	S3—S4^xxvi	3.488 (5)
La1E—S1^i	2.897 (11)	S3—S2^xix	3.636 (5)
La1E—S1^x	2.897 (11)	S3—S2^viii	3.636 (5)
La1E—S4^iii	3.334 (11)	S3—S3^xix	3.678 (6)
La1E—S4^xi	3.334 (11)	S3—S3^viii	3.678 (6)
La1E—S1^xii	3.722 (12)	S3—S5^xxvii	3.786 (4)
La1F—S1^xii	3.144 (8)	S4—La1C^xvi	2.876 (8)
La1F—S1^i	3.144 (8)	S4—La1C^xxviii	2.876 (8)
La1F—S1^ii	3.144 (8)	S4—La3^x	2.9132 (6)
La1F—S1^xiii	3.144 (8)	S4—La3^xii	2.9132 (6)
La1F—S1^xiv	3.144 (8)	S4—La1D^xxviii	2.92 (4)
La1F—S1^x	3.144 (8)	S4—La1D^xvi	2.92 (4)
La1F—Fe2^xv	3.664 (4)	S4—La1B^xvi	3.022 (6)
La1F—Fe2	3.664 (4)	S4—La1B^xxviii	3.022 (6)
La1F—S4^xi	4.246 (5)	S4—La1E^xvi	3.334 (11)
La1F—S4^xvi	4.246 (5)	S4—La1E^xxviii	3.334 (11)
La1F—S4^iii	4.246 (5)	S4—La2^xxviii	3.437 (4)
La1F—S4	4.246 (5)	S4—La2^xix	3.437 (4)
La2—S2^xvii	2.9006 (10)	S5—La2^xxi	2.9737 (5)
La2—S5^v	2.9737 (5)	S5—La2^v	2.9737 (5)
La2—S4^xi	3.437 (4)	S5—La3^xxi	2.9768 (18)
La2—Fe1^i	3.625 (3)	S5—La3^v	2.9769 (18)
La2—Fe2^i	3.715 (2)	S5—La1A^v	3.037 (5)
La2—La2^xviii	4.0559 (15)	S5—La1A^xxv	3.037 (5)
La3—S3^xix	2.8995 (13)	S5—La1B^v	3.352 (6)
La3—S4^xx	2.9132 (6)	S5—La1B^xxv	3.352 (6)
La3—S5^v	2.9769 (19)	S5—S1^v	3.435 (5)
La3—Fe1^v	3.732 (3)	S5—S1^xxi	3.435 (5)
La3—La1C^xxi	3.892 (9)	S5—La1C^v	3.536 (11)
La3—La1D^xxi	3.93 (5)	S5—La1C^xxv	3.536 (11)
S2^ii—La1A—S2^iv	131.7 (3)	S2^v—Fe1—S2^iv	84.4 (2)
S2^ii—La1A—S1^i	138.31 (18)	S3^iv—Fe1—S2^xxii	88.95 (9)
S2^iv—La1A—S1^i	74.1 (2)	S3^xxii—Fe1—S2^xxii	171.1 (3)
S2^ii—La1A—S1^x	138.31 (18)	S3^v—Fe1—S2^xxii	88.95 (9)
S2^iv—La1A—S1^x	74.1 (2)	S2^v—Fe1—S2^xxii	84.4 (2)
S1^i—La1A—S1^x	72.9 (2)	S2^iv—Fe1—S2^xxii	84.4 (2)
S2^ii—La1A—S5^v	82.46 (13)	S3^iv—Fe1—Fe2	120.17 (15)
S2^iv—La1A—S5^v	80.38 (16)	S3^xxii—Fe1—Fe2	120.17 (15)
S1^i—La1A—S5^v	138.85 (19)	S3^v—Fe1—Fe2	120.17 (15)
S1^x—La1A—S5^v	69.30 (13)	S2^v—Fe1—Fe2	50.88 (14)
S2^ii—La1A—S5^vii	82.46 (13)	S2^iv—Fe1—Fe2	50.89 (14)
S2^iv—La1A—S5^vii	80.37 (16)	S2^xxii—Fe1—Fe2	50.89 (14)
S1^i—La1A—S5^vii	69.30 (13)	S3^iv—Fe1—La2^i	127.026 (18)
S1^x—La1A—S5^vii	138.85 (19)	S3^xxii—Fe1—La2^i	127.026 (18)
S5^v—La1A—S5^vii	137.1 (3)	S3^v—Fe1—La2^i	54.76 (9)
S1^i—La1B—S1^x	80.1 (2)	S2^v—Fe1—La2^i	116.3 (2)
S1^i—La1B—S2^ii	139.26 (17)	S2^iv—Fe1—La2^i	52.03 (5)
S1^x—La1B—S2^ii	139.26 (17)	S2^xxii—Fe1—La2^i	52.03 (5)
S1^i—La1B—S4^xi	131.4 (4)	Fe2—Fe1—La2^i	65.41 (9)
S1^x—La1B—S4^xi	75.94 (19)	S3^iv—Fe1—La2^x	127.028 (18)
S2^ii—La1B—S4^xi	79.82 (12)	S3^xxii—Fe1—La2^x	54.76 (9)
S1^i—La1B—S4^iii	75.94 (19)	S3^v—Fe1—La2^x	127.028 (18)
S1^x—La1B—S4^iii	131.4 (4)	S2^v—Fe1—La2^x	52.03 (5)
S2^ii—La1B—S4^iii	79.82 (12)	S2^iv—Fe1—La2^x	52.03 (5)
S4^xi—La1B—S4^iii	89.3 (2)	S2^xxii—Fe1—La2^x	116.3 (2)
S1^i—La1B—S2^iv	70.24 (19)	Fe2—Fe1—La2^x	65.41 (9)
S1^x—La1B—S2^iv	70.24 (19)	La2^i—Fe1—La2^x	103.90 (10)
S2^ii—La1B—S2^iv	108.0 (3)	S3^iv—Fe1—La2^xiii	54.76 (9)
S4^xi—La1B—S2^iv	135.25 (8)	S3^xxii—Fe1—La2^xiii	127.027 (18)
S4^iii—La1B—S2^iv	135.25 (8)	S3^v—Fe1—La2^xiii	127.028 (18)
S1^i—La1B—S5^v	134.57 (19)	S2^v—Fe1—La2^xiii	52.03 (5)
S1^x—La1B—S5^v	67.44 (15)	S2^iv—Fe1—La2^xiii	116.3 (2)
S2^ii—La1B—S5^v	73.96 (17)	S2^xxii—Fe1—La2^xiii	52.03 (5)
S4^xi—La1B—S5^v	71.11 (7)	Fe2—Fe1—La2^xiii	65.41 (9)
S4^iii—La1B—S5^v	149.47 (9)	La2^i—Fe1—La2^xiii	103.90 (10)
S2^iv—La1B—S5^v	69.35 (16)	La2^x—Fe1—La2^xiii	103.90 (10)
S1^i—La1B—S5^vii	67.44 (15)	S3^iv—Fe1—La3^v	50.93 (6)
S1^x—La1B—S5^vii	134.57 (19)	S3^xxii—Fe1—La3^v	50.93 (6)
S2^ii—La1B—S5^vii	73.96 (17)	S3^v—Fe1—La3^v	118.6 (2)
S4^xi—La1B—S5^vii	149.47 (9)	S2^v—Fe1—La3^v	70.36 (10)
S4^iii—La1B—S5^vii	71.11 (7)	S2^iv—Fe1—La3^v	131.22 (3)
S2^iv—La1B—S5^vii	69.35 (16)	S2^xxii—Fe1—La3^v	131.22 (3)
S5^v—La1B—S5^vii	115.0 (3)	Fe2—Fe1—La3^v	121.24 (8)
S1^i—La1B—Fe2	43.58 (11)	La2^i—Fe1—La3^v	173.35 (16)
S1^x—La1B—Fe2	43.58 (11)	La2^x—Fe1—La3^v	80.044 (15)
S2^ii—La1B—Fe2	153.0 (4)	La2^xiii—Fe1—La3^v	80.043 (15)
S4^xi—La1B—Fe2	118.09 (19)	S3^iv—Fe1—La3^xxii	50.93 (6)
S4^iii—La1B—Fe2	118.09 (19)	S3^xxii—Fe1—La3^xxii	118.6 (2)
S2^iv—La1B—Fe2	44.93 (11)	S3^v—Fe1—La3^xxii	50.93 (6)
S5^v—La1B—Fe2	92.09 (10)	S2^v—Fe1—La3^xxii	131.22 (3)
S5^vii—La1B—Fe2	92.09 (10)	S2^iv—Fe1—La3^xxii	131.21 (3)
S1^i—La1C—S1^x	83.0 (3)	S2^xxii—Fe1—La3^xxii	70.36 (10)
S1^i—La1C—S4^iii	79.7 (2)	Fe2—Fe1—La3^xxii	121.24 (8)
S1^x—La1C—S4^iii	143.1 (7)	La2^i—Fe1—La3^xxii	80.043 (15)
S1^i—La1C—S4^xi	143.1 (7)	La2^x—Fe1—La3^xxii	173.35 (16)
S1^x—La1C—S4^xi	79.7 (2)	La2^xiii—Fe1—La3^xxii	80.045 (15)
S4^iii—La1C—S4^xi	95.2 (3)	La3^v—Fe1—La3^xxii	95.54 (11)
S1^i—La1C—S2^ii	134.0 (4)	S1^i—Fe2—S1^x	94.5 (3)
S1^x—La1C—S2^ii	134.0 (4)	S1^i—Fe2—S1^xiii	94.5 (3)
S4^iii—La1C—S2^ii	79.23 (16)	S1^x—Fe2—S1^xiii	94.5 (3)
S4^xi—La1C—S2^ii	79.23 (16)	S1^i—Fe2—S2^v	176.7 (3)
S1^i—La1C—S2^iv	67.6 (3)	S1^x—Fe2—S2^v	87.79 (16)
S1^x—La1C—S2^iv	67.6 (3)	S1^xiii—Fe2—S2^v	87.79 (16)
S4^iii—La1C—S2^iv	132.0 (2)	S1^i—Fe2—S2^xxii	87.79 (16)
S4^xi—La1C—S2^iv	132.0 (2)	S1^x—Fe2—S2^xxii	176.7 (3)
S2^ii—La1C—S2^iv	98.8 (5)	S1^xiii—Fe2—S2^xxii	87.79 (16)
S1^i—La1C—Fe2	43.87 (13)	S2^v—Fe2—S2^xxii	89.85 (19)
S1^x—La1C—Fe2	43.87 (13)	S1^i—Fe2—S2^iv	87.79 (16)
S4^iii—La1C—Fe2	122.9 (2)	S1^x—Fe2—S2^iv	87.79 (16)
S4^xi—La1C—Fe2	122.9 (2)	S1^xiii—Fe2—S2^iv	176.7 (3)
S2^ii—La1C—Fe2	142.5 (6)	S2^v—Fe2—S2^iv	89.85 (19)
S2^iv—La1C—Fe2	43.73 (13)	S2^xxii—Fe2—S2^iv	89.84 (19)
S1^i—La1C—S5^v	129.9 (4)	S1^i—Fe2—Fe1	122.0 (2)
S1^x—La1C—S5^v	65.3 (2)	S1^x—Fe2—Fe1	122.0 (2)
S4^iii—La1C—S5^v	146.9 (3)	S1^xiii—Fe2—Fe1	122.0 (2)
S4^xi—La1C—S5^v	69.97 (11)	S2^v—Fe2—Fe1	54.63 (13)
S2^ii—La1C—S5^v	69.2 (3)	S2^xxii—Fe2—Fe1	54.63 (13)
S2^iv—La1C—S5^v	64.9 (2)	S2^iv—Fe2—Fe1	54.63 (13)
Fe2—La1C—S5^v	89.24 (19)	S1^i—Fe2—La1D	47.28 (15)
S1^i—La1C—S5^vii	65.3 (2)	S1^x—Fe2—La1D	47.28 (15)
S1^x—La1C—S5^vii	129.9 (4)	S1^xiii—Fe2—La1D	94.4 (10)
S4^iii—La1C—S5^vii	69.97 (11)	S2^v—Fe2—La1D	135.06 (9)
S4^xi—La1C—S5^vii	146.9 (3)	S2^xxii—Fe2—La1D	135.06 (9)
S2^ii—La1C—S5^vii	69.2 (3)	S2^iv—Fe2—La1D	89.0 (10)
S2^iv—La1C—S5^vii	64.9 (2)	Fe1—Fe2—La1D	143.6 (10)
Fe2—La1C—S5^vii	89.24 (19)	S1^i—Fe2—La1D^xvi	94.4 (10)
S5^v—La1C—S5^vii	106.2 (5)	S1^x—Fe2—La1D^xvi	47.28 (15)
S1^i—La1C—La3^ii	122.9 (4)	S1^xiii—Fe2—La1D^xvi	47.28 (15)
S1^x—La1C—La3^ii	122.9 (4)	S2^v—Fe2—La1D^xvi	89.0 (10)
S4^iii—La1C—La3^ii	48.16 (14)	S2^xxii—Fe2—La1D^xvi	135.06 (9)
S4^xi—La1C—La3^ii	48.16 (14)	S2^iv—Fe2—La1D^xvi	135.06 (9)
S2^ii—La1C—La3^ii	65.35 (13)	Fe1—Fe2—La1D^xvi	143.6 (10)
S2^iv—La1C—La3^ii	164.1 (5)	S1^i—Fe2—La1D^iii	47.28 (16)
Fe2—La1C—La3^ii	152.2 (5)	S1^x—Fe2—La1D^iii	94.4 (10)
S5^v—La1C—La3^ii	106.99 (9)	S1^xiii—Fe2—La1D^iii	47.28 (15)
S5^vii—La1C—La3^ii	106.99 (9)	S2^v—Fe2—La1D^iii	135.06 (9)
S1^i—La1D—S1^x	94.9 (18)	S2^xxii—Fe2—La1D^iii	89.0 (10)
S1^i—La1D—S4^xi	163 (2)	S2^iv—Fe2—La1D^iii	135.06 (9)
S1^x—La1D—S4^xi	83.3 (4)	Fe1—Fe2—La1D^iii	143.6 (10)
S1^i—La1D—S4^iii	83.3 (4)	S1^i—Fe2—La1C	50.15 (11)
S1^x—La1D—S4^iii	163 (2)	S1^x—Fe2—La1C	50.15 (11)
S4^xi—La1D—S4^iii	93.3 (16)	S1^xiii—Fe2—La1C	115.9 (4)
S1^i—La1D—Fe2	47.5 (9)	S2^v—Fe2—La1C	130.76 (11)
S1^x—La1D—Fe2	47.5 (9)	S2^xxii—Fe2—La1C	130.76 (11)
S4^xi—La1D—Fe2	129.2 (9)	S2^iv—Fe2—La1C	67.5 (3)
S4^iii—La1D—Fe2	129.2 (9)	Fe1—Fe2—La1C	122.1 (3)
S1^i—La1D—S1^ii	124.9 (13)	S1^i—Fe2—La1C^iii	50.15 (11)
S1^x—La1D—S1^ii	124.9 (13)	S1^x—Fe2—La1C^iii	115.9 (4)
S4^xi—La1D—S1^ii	68.4 (10)	S1^xiii—Fe2—La1C^iii	50.15 (11)
S4^iii—La1D—S1^ii	68.4 (10)	S2^v—Fe2—La1C^iii	130.76 (11)
Fe2—La1D—S1^ii	145.4 (18)	S2^xxii—Fe2—La1C^iii	67.5 (3)
S1^i—La1D—La3^ii	130.8 (11)	S2^iv—Fe2—La1C^iii	130.76 (11)
S1^x—La1D—La3^ii	130.8 (11)	Fe1—Fe2—La1C^iii	122.1 (3)
S4^xi—La1D—La3^ii	47.6 (8)	La1D^ix—S1—Fe2^i	85.2 (9)
S4^iii—La1D—La3^ii	47.6 (8)	La1D^i—S1—Fe2^i	85.2 (9)
Fe2—La1D—La3^ii	167.5 (17)	Fe2^i—S1—La1E^xxi	100.9 (3)
S1^ii—La1D—La3^ii	47.1 (7)	Fe2^i—S1—La1C^i	85.98 (15)
S1^ii—La1E—S1^i	138.1 (3)	Fe2^i—S1—La1C^ix	85.98 (15)
S1^ii—La1E—S1^x	138.1 (3)	Fe2^i—S1—La1B^i	84.55 (12)
S1^i—La1E—S1^x	76.1 (3)	Fe2^i—S1—La1B^ix	84.55 (12)
S1^ii—La1E—S4^iii	72.3 (2)	Fe2^i—S1—La1E^i	88.6 (2)
S1^i—La1E—S4^iii	69.53 (17)	Fe2^i—S1—La1E^ix	88.6 (2)
S1^x—La1E—S4^iii	115.8 (4)	La1D^ix—S1—La3	106.1 (10)
S1^ii—La1E—S4^xi	72.3 (2)	La1D^i—S1—La3	106.1 (10)
S1^i—La1E—S4^xi	115.8 (4)	Fe2^i—S1—La3	163.8 (4)
S1^x—La1E—S4^xi	69.53 (18)	La1E^xxi—S1—La3	95.3 (3)
S4^iii—La1E—S4^xi	79.1 (3)	La1C^i—S1—La3	98.56 (13)
S1^ii—La1E—S1^xii	65.7 (3)	La1C^ix—S1—La3	98.56 (13)
S1^i—La1E—S1^xii	143.3 (4)	La1B^i—S1—La3	98.19 (10)
S1^x—La1E—S1^xii	102.2 (2)	La1B^ix—S1—La3	98.19 (10)
S4^iii—La1E—S1^xii	136.9 (3)	La1E^i—S1—La3	106.6 (3)
S4^xi—La1E—S1^xii	96.82 (14)	La1E^ix—S1—La3	106.6 (3)
S1^xii—La1F—S1^i	180.0 (2)	Fe2^i—S1—La1A^ix	80.83 (13)
S1^xii—La1F—S1^ii	69.20 (16)	La3—S1—La1A^ix	98.24 (11)
S1^i—La1F—S1^ii	110.80 (16)	Fe2^v—S2—La1A^xxi	131.0 (3)
S1^xii—La1F—S1^xiii	110.80 (16)	Fe2^v—S2—Fe1^v	74.49 (16)
S1^i—La1F—S1^xiii	69.20 (16)	La1A^xxi—S2—Fe1^v	154.5 (3)
S1^ii—La1F—S1^xiii	180.0	Fe2^v—S2—La1A^xxiii	82.7 (2)
S1^xii—La1F—S1^xiv	69.20 (16)	Fe1^v—S2—La1A^xxiii	157.2 (3)
S1^i—La1F—S1^xiv	110.80 (16)	Fe2^v—S2—La1B^xxi	144.9 (3)
S1^ii—La1F—S1^xiv	69.20 (16)	Fe1^v—S2—La1B^xxi	140.6 (3)
S1^xiii—La1F—S1^xiv	110.80 (16)	Fe2^v—S2—La2^xxiv	84.88 (9)
S1^xii—La1F—S1^x	110.80 (16)	La1A^xxi—S2—La2^xxiv	100.01 (8)
S1^i—La1F—S1^x	69.20 (16)	Fe1^v—S2—La2^xxiv	80.15 (9)
S1^ii—La1F—S1^x	110.80 (16)	La1A^xxiii—S2—La2^xxiv	98.06 (10)
S1^xiii—La1F—S1^x	69.20 (16)	La1B^xxi—S2—La2^xxiv	99.26 (8)
S1^xiv—La1F—S1^x	180.0	Fe2^v—S2—La2^xxi	84.88 (9)
S1^xii—La1F—Fe2^xv	40.97 (10)	La1A^xxi—S2—La2^xxi	100.01 (8)
S1^i—La1F—Fe2^xv	139.03 (10)	Fe1^v—S2—La2^xxi	80.15 (9)
S1^ii—La1F—Fe2^xv	40.97 (10)	La1A^xxiii—S2—La2^xxi	98.06 (10)
S1^xiii—La1F—Fe2^xv	139.03 (10)	La1B^xxi—S2—La2^xxi	99.26 (8)
S1^xiv—La1F—Fe2^xv	40.97 (10)	La2^xxiv—S2—La2^xxi	159.62 (17)
S1^x—La1F—Fe2^xv	139.03 (10)	Fe2^v—S2—La1C^xxi	150.1 (3)
S1^xii—La1F—Fe2	139.03 (10)	Fe1^v—S2—La1C^xxi	135.4 (3)
S1^i—La1F—Fe2	40.97 (10)	La2^xxiv—S2—La1C^xxi	98.83 (8)
S1^ii—La1F—Fe2	139.03 (10)	La2^xxi—S2—La1C^xxi	98.83 (8)
S1^xiii—La1F—Fe2	40.97 (10)	Fe2^v—S2—La1B^xxiii	72.9 (2)
S1^xiv—La1F—Fe2	139.03 (10)	Fe1^v—S2—La1B^xxiii	147.4 (2)
S1^x—La1F—Fe2	40.97 (10)	La2^xxiv—S2—La1B^xxiii	96.88 (10)
Fe2^xv—La1F—Fe2	180.0	La2^xxi—S2—La1B^xxiii	96.88 (10)
S1^xii—La1F—S4^xi	90.0	Fe2^v—S2—La1C^xxiii	68.8 (3)
S1^i—La1F—S4^xi	90.000 (1)	Fe1^v—S2—La1C^xxiii	143.3 (3)
S1^ii—La1F—S4^xi	55.40 (8)	La2^xxiv—S2—La1C^xxiii	96.33 (11)
S1^xiii—La1F—S4^xi	124.60 (8)	La2^xxi—S2—La1C^xxiii	96.33 (11)
S1^xiv—La1F—S4^xi	124.60 (8)	La1A^xxi—S2—S1^xxi	96.5 (2)
S1^x—La1F—S4^xi	55.40 (8)	Fe1^v—S2—S1^xxi	105.29 (15)
Fe2^xv—La1F—S4^xi	90.000 (1)	La1A^xxiii—S2—S1^xxi	55.95 (17)
Fe2—La1F—S4^xi	90.000 (1)	La1B^xxi—S2—S1^xxi	108.3 (2)
S1^xii—La1F—S4^xvi	90.0	La2^xxiv—S2—S1^xxi	120.81 (18)
S1^i—La1F—S4^xvi	90.000 (1)	La2^xxi—S2—S1^xxi	60.29 (12)
S1^ii—La1F—S4^xvi	124.60 (8)	La1C^xxi—S2—S1^xxi	112.7 (3)
S1^xiii—La1F—S4^xvi	55.40 (8)	La1B^xxiii—S2—S1^xxi	48.49 (15)
S1^xiv—La1F—S4^xvi	55.40 (8)	La1C^xxiii—S2—S1^xxi	45.58 (18)
S1^x—La1F—S4^xvi	124.60 (8)	La1A^xxi—S2—S1^xxiv	96.5 (2)
Fe2^xv—La1F—S4^xvi	90.000 (1)	Fe1^v—S2—S1^xxiv	105.29 (15)
Fe2—La1F—S4^xvi	90.000 (1)	La1A^xxiii—S2—S1^xxiv	55.95 (17)
S4^xi—La1F—S4^xvi	180.00 (13)	La1B^xxi—S2—S1^xxiv	108.3 (2)
S1^xii—La1F—S4^iii	124.60 (8)	La2^xxiv—S2—S1^xxiv	60.29 (12)
S1^i—La1F—S4^iii	55.40 (8)	La2^xxi—S2—S1^xxiv	120.81 (18)
S1^ii—La1F—S4^iii	55.40 (8)	La1C^xxi—S2—S1^xxiv	112.7 (3)
S1^xiii—La1F—S4^iii	124.60 (8)	La1B^xxiii—S2—S1^xxiv	48.49 (15)
S1^xiv—La1F—S4^iii	90.0	La1C^xxiii—S2—S1^xxiv	45.58 (18)
S1^x—La1F—S4^iii	90.001 (1)	S1^xxi—S2—S1^xxiv	61.6 (2)
Fe2^xv—La1F—S4^iii	90.0	Fe1^v—S3—La2^vi	170.6 (2)
Fe2—La1F—S4^iii	90.0	Fe1^v—S3—La3^viii	87.94 (8)
S4^xi—La1F—S4^iii	60.0	La2^vi—S3—La3^viii	94.85 (7)
S4^xvi—La1F—S4^iii	120.0	Fe1^v—S3—La3^xix	87.94 (8)
S1^xii—La1F—S4	55.40 (8)	La2^vi—S3—La3^xix	94.85 (7)
S1^i—La1F—S4	124.60 (8)	La3^viii—S3—La3^xix	144.75 (14)
S1^ii—La1F—S4	90.001 (1)	Fe1^v—S3—La2^xxv	82.98 (16)
S1^xiii—La1F—S4	90.0	La2^vi—S3—La2^xxv	87.62 (10)
S1^xiv—La1F—S4	124.60 (8)	La3^viii—S3—La2^xxv	107.10 (7)
S1^x—La1F—S4	55.40 (8)	La3^xix—S3—La2^xxv	107.10 (7)
Fe2^xv—La1F—S4	90.0	Fe1^v—S3—S4^x	110.75 (10)
Fe2—La1F—S4	90.0	La2^vi—S3—S4^x	64.55 (6)
S4^xi—La1F—S4	60.0	La3^viii—S3—S4^x	156.73 (12)
S4^xvi—La1F—S4	120.0	La3^xix—S3—S4^x	53.30 (6)
S4^iii—La1F—S4	120.000 (1)	La2^xxv—S3—S4^x	63.59 (7)
S3^vi—La2—S2^ii	138.37 (9)	Fe1^v—S3—S4^xxvi	110.75 (10)
S3^vi—La2—S2^xvii	138.37 (9)	La2^vi—S3—S4^xxvi	64.55 (6)
S2^ii—La2—S2^xvii	78.35 (16)	La3^viii—S3—S4^xxvi	53.30 (6)
S3^vi—La2—S5^v	80.67 (8)	La3^xix—S3—S4^xxvi	156.73 (12)
S2^ii—La2—S5^v	79.49 (11)	La2^xxv—S3—S4^xxvi	63.59 (7)
S2^xvii—La2—S5^v	135.12 (11)	S4^x—S3—S4^xxvi	105.40 (14)
S3^vi—La2—S5^ii	80.67 (8)	Fe1^v—S3—S2^xix	48.57 (12)
S2^ii—La2—S5^ii	135.12 (11)	La2^vi—S3—S2^xix	124.21 (11)
S2^xvii—La2—S5^ii	79.49 (11)	La3^viii—S3—S2^xix	128.57 (12)
S5^v—La2—S5^ii	89.69 (10)	La3^xix—S3—S2^xix	70.30 (8)
S3^vi—La2—S3^vii	92.38 (10)	La2^xxv—S3—S2^xix	50.81 (7)
S2^ii—La2—S3^vii	76.33 (11)	S4^x—S3—S2^xix	63.94 (7)
S2^xvii—La2—S3^vii	76.33 (11)	S4^xxvi—S3—S2^xix	111.24 (11)
S5^v—La2—S3^vii	134.14 (4)	Fe1^v—S3—S2^viii	48.57 (12)
S5^ii—La2—S3^vii	134.14 (4)	La2^vi—S3—S2^viii	124.21 (11)
S3^vi—La2—S1	133.12 (11)	La3^viii—S3—S2^viii	70.30 (8)
S2^ii—La2—S1	68.84 (12)	La3^xix—S3—S2^viii	128.57 (12)
S2^xvii—La2—S1	68.84 (12)	La2^xxv—S3—S2^viii	50.81 (7)
S5^v—La2—S1	66.86 (6)	S4^x—S3—S2^viii	111.24 (11)
S5^ii—La2—S1	66.86 (6)	S4^xxvi—S3—S2^viii	63.94 (7)
S3^vii—La2—S1	134.50 (11)	S2^xix—S3—S2^viii	60.51 (14)
S3^vi—La2—S4^viii	66.41 (5)	La2^vi—S3—S3^xix	144.07 (4)
S2^ii—La2—S4^viii	136.05 (9)	La3^viii—S3—S3^xix	50.64 (7)
S2^xvii—La2—S4^viii	72.54 (10)	La3^xix—S3—S3^xix	108.59 (7)
S5^v—La2—S4^viii	143.49 (7)	La2^xxv—S3—S3^xix	109.91 (6)
S5^ii—La2—S4^viii	70.43 (5)	S4^x—S3—S3^xix	151.28 (6)
S3^vii—La2—S4^viii	65.38 (5)	S4^xxvi—S3—S3^xix	94.67 (7)
S1—La2—S4^viii	126.16 (6)	S2^xix—S3—S3^xix	89.89 (7)
S3^vi—La2—S4^xi	66.41 (5)	S2^viii—S3—S3^xix	59.62 (7)
S2^ii—La2—S4^xi	72.54 (10)	La2^vi—S3—S3^viii	144.07 (4)
S2^xvii—La2—S4^xi	136.05 (9)	La3^viii—S3—S3^viii	108.59 (7)
S5^v—La2—S4^xi	70.43 (5)	La3^xix—S3—S3^viii	50.64 (7)
S5^ii—La2—S4^xi	143.49 (7)	La2^xxv—S3—S3^viii	109.91 (6)
S3^vii—La2—S4^xi	65.38 (5)	S4^x—S3—S3^viii	94.67 (7)
S1—La2—S4^xi	126.16 (6)	S4^xxvi—S3—S3^viii	151.28 (6)
S4^viii—La2—S4^xi	107.68 (11)	S2^xix—S3—S3^viii	59.62 (7)
S3^vi—La2—Fe1^i	134.64 (11)	S2^viii—S3—S3^viii	89.89 (7)
S2^ii—La2—Fe1^i	47.82 (10)	S3^xix—S3—S3^viii	60.0
S2^xvii—La2—Fe1^i	47.82 (10)	Fe1^v—S3—S5^xxvii	135.39 (11)
S5^v—La2—Fe1^i	127.24 (8)	La2^vi—S3—S5^xxvii	50.81 (6)
S5^ii—La2—Fe1^i	127.24 (8)	La3^viii—S3—S5^xxvii	50.79 (4)
S3^vii—La2—Fe1^i	42.26 (11)	La3^xix—S3—S5^xxvii	115.06 (10)
S1—La2—Fe1^i	92.24 (12)	La2^xxv—S3—S5^xxvii	121.03 (10)
S4^viii—La2—Fe1^i	88.43 (5)	S4^x—S3—S5^xxvii	113.62 (9)
S4^xi—La2—Fe1^i	88.43 (5)	S4^xxvi—S3—S5^xxvii	61.28 (5)
S3^vi—La2—Fe2^i	173.30 (10)	S2^xix—S3—S5^xxvii	171.84 (12)
S2^ii—La2—Fe2^i	44.07 (9)	S2^viii—S3—S5^xxvii	115.57 (7)
S2^xvii—La2—Fe2^i	44.07 (9)	S3^xix—S3—S5^xxvii	93.91 (5)
S5^v—La2—Fe2^i	94.62 (7)	S3^viii—S3—S5^xxvii	128.47 (7)
S5^ii—La2—Fe2^i	94.62 (7)	La1C^xvi—S4—La3^x	95.78 (13)
S3^vii—La2—Fe2^i	94.32 (9)	La1C^xxviii—S4—La3^x	84.49 (12)
S1—La2—Fe2^i	40.18 (10)	La1C^xvi—S4—La3^xii	84.49 (12)
S4^viii—La2—Fe2^i	116.62 (5)	La1C^xxviii—S4—La3^xii	95.78 (13)
S4^xi—La2—Fe2^i	116.61 (5)	La3^x—S4—La3^xii	179.5 (2)
Fe1^i—La2—Fe2^i	52.06 (11)	La3^x—S4—La1D^xxviii	84.7 (8)
S3^vi—La2—La2^xviii	47.30 (7)	La3^xii—S4—La1D^xxviii	95.7 (8)
S2^ii—La2—La2^xviii	110.85 (10)	La3^x—S4—La1D^xvi	95.7 (8)
S2^xvii—La2—La2^xviii	110.85 (10)	La3^xii—S4—La1D^xvi	84.7 (8)
S5^v—La2—La2^xviii	113.41 (3)	La3^x—S4—La1B^xvi	94.03 (9)
S5^ii—La2—La2^xviii	113.41 (3)	La3^xii—S4—La1B^xvi	86.21 (8)
S3^vii—La2—La2^xviii	45.08 (7)	La3^x—S4—La1B^xxviii	86.21 (8)
S1—La2—La2^xviii	179.58 (9)	La3^xii—S4—La1B^xxviii	94.02 (9)
S4^viii—La2—La2^xviii	53.84 (6)	La3^x—S4—La1E^xvi	97.42 (19)
S4^xi—La2—La2^xviii	53.84 (6)	La3^xii—S4—La1E^xvi	83.03 (17)
Fe1^i—La2—La2^xviii	87.34 (9)	La3^x—S4—La1E^xxviii	83.04 (17)
Fe2^i—La2—La2^xviii	139.40 (7)	La3^xii—S4—La1E^xxviii	97.42 (19)
S3^viii—La3—S3^xix	78.73 (13)	La1C^xvi—S4—La2^xxviii	158.1 (2)
S3^viii—La3—S4^ix	73.76 (13)	La1C^xxviii—S4—La2^xxviii	90.8 (3)
S3^xix—La3—S4^ix	130.15 (8)	La3^x—S4—La2^xxviii	96.00 (10)
S3^viii—La3—S4^xx	130.15 (8)	La3^xii—S4—La2^xxviii	83.63 (8)
S3^xix—La3—S4^xx	73.76 (13)	La1D^xxviii—S4—La2^xxviii	116.3 (10)
S4^ix—La3—S4^xx	93.57 (16)	La1D^xvi—S4—La2^xxviii	166.3 (9)
S3^viii—La3—S1	140.58 (7)	La1B^xvi—S4—La2^xxviii	154.22 (18)
S3^xix—La3—S1	140.58 (7)	La1B^xxviii—S4—La2^xxviii	85.31 (17)
S4^ix—La3—S1	74.78 (14)	La1E^xvi—S4—La2^xxviii	147.97 (18)
S4^xx—La3—S1	74.78 (14)	La1E^xxviii—S4—La2^xxviii	138.06 (17)
S3^viii—La3—S5^ii	136.35 (10)	La1C^xvi—S4—La2^xix	90.8 (3)
S3^xix—La3—S5^ii	80.21 (7)	La1C^xxviii—S4—La2^xix	158.1 (3)
S4^ix—La3—S5^ii	145.37 (11)	La3^x—S4—La2^xix	83.63 (8)
S4^xx—La3—S5^ii	78.23 (5)	La3^xii—S4—La2^xix	96.00 (10)
S1—La3—S5^ii	70.60 (12)	La1D^xxviii—S4—La2^xix	166.3 (9)
S3^viii—La3—S5^v	80.21 (7)	La1D^xvi—S4—La2^xix	116.3 (10)
S3^xix—La3—S5^v	136.35 (10)	La1B^xvi—S4—La2^xix	85.31 (17)
S4^ix—La3—S5^v	78.23 (5)	La1B^xxviii—S4—La2^xix	154.22 (19)
S4^xx—La3—S5^v	145.37 (11)	La1E^xvi—S4—La2^xix	138.06 (17)
S1—La3—S5^v	70.60 (12)	La1E^xxviii—S4—La2^xix	147.97 (18)
S5^ii—La3—S5^v	89.57 (4)	La2^xxviii—S4—La2^xix	72.32 (11)
S3^viii—La3—Fe1^v	41.12 (7)	La2^xxi—S5—La2^v	178.94 (14)
S3^xix—La3—Fe1^v	41.12 (7)	La2^xxi—S5—La3^xxi	88.28 (4)
S4^ix—La3—Fe1^v	94.90 (10)	La2^v—S5—La3^xxi	91.21 (4)
S4^xx—La3—Fe1^v	94.90 (10)	La2^xxi—S5—La3^v	91.21 (4)
S1—La3—Fe1^v	164.61 (18)	La2^v—S5—La3^v	88.28 (4)
S5^ii—La3—Fe1^v	119.13 (6)	La3^xxi—S5—La3^v	122.55 (13)
S5^v—La3—Fe1^v	119.13 (6)	La2^xxi—S5—La1A^v	90.97 (12)
S3^viii—La3—S2	63.94 (8)	La2^v—S5—La1A^v	90.01 (12)
S3^xix—La3—S2	63.94 (8)	La3^xxi—S5—La1A^v	97.32 (16)
S4^ix—La3—S2	66.75 (5)	La3^v—S5—La1A^v	140.12 (18)
S4^xx—La3—S2	66.75 (5)	La2^xxi—S5—La1A^xxv	90.01 (12)
S1—La3—S2	122.24 (17)	La2^v—S5—La1A^xxv	90.98 (12)
S5^ii—La3—S2	135.051 (15)	La3^xxi—S5—La1A^xxv	140.12 (18)
S5^v—La3—S2	135.051 (15)	La3^v—S5—La1A^xxv	97.32 (16)
Fe1^v—La3—S2	42.37 (10)	La2^xxi—S5—La1B^v	93.29 (7)
S3^viii—La3—La1C^xxi	99.13 (19)	La2^v—S5—La1B^v	87.60 (7)
S3^xix—La3—La1C^xxi	99.13 (19)	La3^xxi—S5—La1B^v	86.42 (15)
S4^ix—La3—La1C^xxi	47.35 (7)	La3^v—S5—La1B^v	150.81 (18)
S4^xx—La3—La1C^xxi	47.35 (7)	La2^xxi—S5—La1B^xxv	87.60 (7)
S1—La3—La1C^xxi	75.8 (3)	La2^v—S5—La1B^xxv	93.30 (7)
S5^ii—La3—La1C^xxi	121.76 (14)	La3^xxi—S5—La1B^xxv	150.81 (18)
S5^v—La3—La1C^xxi	121.76 (14)	La3^v—S5—La1B^xxv	86.42 (15)
Fe1^v—La3—La1C^xxi	88.8 (2)	La2^xxi—S5—S1^v	119.99 (13)
S2—La3—La1C^xxi	46.5 (2)	La2^v—S5—S1^v	60.38 (12)
S3^viii—La3—La1D^xxi	113.3 (6)	La3^xxi—S5—S1^v	150.59 (12)
S3^xix—La3—La1D^xxi	113.3 (6)	La3^v—S5—S1^v	54.58 (8)
S4^ix—La3—La1D^xxi	47.69 (16)	La1A^v—S5—S1^v	90.60 (16)
S4^xx—La3—La1D^xxi	47.69 (16)	La1A^xxv—S5—S1^v	54.89 (14)
S1—La3—La1D^xxi	56.9 (8)	La1B^v—S5—S1^v	98.89 (16)
S5^ii—La3—La1D^xxi	110.1 (5)	La1B^xxv—S5—S1^v	48.24 (13)
S5^v—La3—La1D^xxi	110.1 (5)	La2^xxi—S5—S1^xxi	60.38 (12)
Fe1^v—La3—La1D^xxi	107.7 (8)	La2^v—S5—S1^xxi	119.99 (13)
S2—La3—La1D^xxi	65.3 (8)	La3^xxi—S5—S1^xxi	54.58 (8)
S3^viii—La3—La1B^xxi	96.05 (12)	La3^v—S5—S1^xxi	150.59 (12)
S3^xix—La3—La1B^xxi	96.05 (12)	La1A^v—S5—S1^xxi	54.89 (14)
S4^ix—La3—La1B^xxi	48.02 (6)	La1A^xxv—S5—S1^xxi	90.60 (16)
S4^xx—La3—La1B^xxi	48.02 (6)	La1B^v—S5—S1^xxi	48.23 (13)
S1—La3—La1B^xxi	79.8 (2)	La1B^xxv—S5—S1^xxi	98.88 (16)
S5^ii—La3—La1B^xxi	123.94 (9)	S1^v—S5—S1^xxi	144.69 (16)
S5^v—La3—La1B^xxi	123.94 (9)	La2^xxi—S5—La1C^v	93.54 (9)
Fe1^v—La3—La1B^xxi	84.82 (15)	La2^v—S5—La1C^v	87.31 (9)
S2—La3—La1B^xxi	42.46 (14)	La3^xxi—S5—La1C^v	82.0 (2)
S3^iv—Fe1—S3^xxii	96.96 (19)	La3^v—S5—La1C^v	155.1 (2)
S3^iv—Fe1—S3^v	96.96 (19)	S1^v—S5—La1C^v	102.5 (2)
S3^xxii—Fe1—S3^v	96.96 (19)	S1^xxi—S5—La1C^v	45.43 (17)
S3^iv—Fe1—S2^v	88.95 (9)	La2^xxi—S5—La1C^xxv	87.31 (9)
S3^xxii—Fe1—S2^v	88.95 (9)	La2^v—S5—La1C^xxv	93.54 (9)
S3^v—Fe1—S2^v	171.1 (3)	La3^xxi—S5—La1C^xxv	155.1 (2)
S3^iv—Fe1—S2^iv	171.1 (3)	La3^v—S5—La1C^xxv	82.0 (2)
S3^xxii—Fe1—S2^iv	88.95 (9)	S1^v—S5—La1C^xxv	45.43 (17)
S3^v—Fe1—S2^iv	88.95 (9)	S1^xxi—S5—La1C^xxv	102.5 (2)

Symmetry codes: (i) −x+1/3, −y+2/3, −z+2/3; (ii) −y+2/3, x−y+1/3, z+1/3; (iii) −y, x−y, z; (iv) y−1/3, −x+y+1/3, −z+1/3; (v) −x+2/3, −y+1/3, −z+1/3; (vi) −x+4/3, −y+2/3, −z+2/3; (vii) x−1/3, y+1/3, z+1/3; (viii) −x+y+1, −x+1, z; (ix) y+1/3, −x+y+2/3, −z+2/3; (x) x−y+1/3, x−1/3, −z+2/3; (xi) x−y, x, −z+1; (xii) x−1/3, y−2/3, z+1/3; (xiii) y−2/3, −x+y−1/3, −z+2/3; (xiv) −x+y−1/3, −x+1/3, z+1/3; (xv) −x, −y, −z+1; (xvi) −x+y, −x, z; (xvii) −x+y+2/3, −x+4/3, z+1/3; (xviii) −x+1, −y+1, −z+1; (xix) −y+1, x−y, z; (xx) x+1/3, y+2/3, z−1/3; (xxi) −x+y+1/3, −x+2/3, z−1/3; (xxii) x−y−1/3, x−2/3, −z+1/3; (xxiii) x−y+2/3, x+1/3, −z+1/3; (xxiv) −y+4/3, x−y+2/3, z−1/3; (xxv) x+1/3, y−1/3, z−1/3; (xxvi) −x+y+4/3, −x+2/3, z−1/3; (xxvii) x+2/3, y+1/3, z+1/3; (xxviii) y, −x+y, −z+1.