Maus's salts: an old family of iron sulfates with possible magnetic frustration

This article is part of a special issue on current research in crystal growth and related characterization

The family of Maus's salts has been known for several centuries, but many aspects of their structures remain elusive, particularly because most examples are highly solvated and readily lose water. To examine the role of alkali cations and water on the structure, and to resolve some ambiguities of previously reported supercells, several new Maus's salt derivatives were synthesized and characterized by low-temperature X-ray diffraction. The parent Maus's salt, K₅[Fe₃O(SO₄)₆(H₂O)₃]·5H₂O, grows in hexagonal P6₃/m, with trigonal symmetry of the Fe³⁺ clusters, conditions that allow for potential magnetic frustration. A new caesium ferric sulfate complex, Cs₅[Fe₄O₂(HSO₄)(SO₄)₆(H₂O)₃]·1.75H₂O, was also synthesized under the same conditions. It is not a Maus's salt derivative but instead contains Fe³⁺ tetramers of corner- and edge-sharing iron octahedra, decorated by seven sulfate tetrahedra, crystallizing in monoclinic space group C2/c. Preliminary orientation-dependent magnetic data relative to the trigonal c axis were collected on single crystals of the parent Maus's salt. The data suggests very weak short-range antiferromagnetic spin reorientations with a subtle broad rolling feature having a local maximum near 60–70 K. Magneto-structural anisotropy and spin saturation moments, one-tenth those expected for high-spin Fe³⁺, suggest a splayed magnetic structure with spin moments predominantly in the trimer plane directed inward about the local z axis toward the shared oxygen between trimers.

1. Introduction

Of the extensive array of iron sulfates known (Alpers et al., 2018; Schindler et al., 2006; Hawthorne et al., 2000), one of the oldest is a relatively obscure class known as the Maus's salt derivatives. Maus's salt represents one of the first rational syntheses of any iron-based compound, having first been reported by Maus (1827) and subsequently reinvestigated in a short but remarkable paper by Haidinger (1854). He succeeded in describing a rational high-yield synthesis of the material, growing large, high-quality hexagonal single crystals, proposing a reasonable formulaic ratio, identifying waters of hydration in the formula and observing its dichroic nature, all of which subsequently proved to be essentially correct. This compound turned out to be merely the first in wide range of related derivatives.

The large number of Maus's salts are all derived from the parent compound K₅[Fe₃O(SO₄)₆(H₂O)₃]·5H₂O, which contains a triangular building block containing Fe³⁺ ions linked by sulfate groups and a central oxygen. Each Fe³⁺ ion also contains a coordinated water, and these ligands all combine to generate an approximately octahedral coordination environment around each Fe³⁺ center. These penta-anionic ferric trimers, [Fe₃O(SO₄)₆(H₂O)₃]⁵⁻, constitute the primary building block of all the Maus's salts (Fig. 1). Beyond this building block, however, there is considerable structural ambiguity. This includes the identity of cationic species as well as the amount of co-crystallized water present in the regions between trimers (Giacovazzo et al., 1975).

Figure 1 Maus's salt trimer building block. Iron atoms are shown as tan octahedra, sulfur atoms are shown as brown tetrahedra, oxygen atoms are shown as red spheres, and hydrogen atoms are shown as white spheres.

A critical variable in Maus's salt derivatives is the role of the alkali metal ion and its associated coordinating water molecules. Among the various known derivatives, the most common alkali ion is potassium but various other combinations of sodium, rubidium and even ammonium have been reported (Mereiter & Völlenkle, 1978; Mereiter & Völlenkle, 1980; Mereiter, 1990; Scordari & Stasi, 1990; Mereiter, 2013). Typically, the ferric trimers are arrayed in planes with the hydrated alkali ions located between the planes generating complex quasi two-dimensional structures. While the parent Maus's salt adopts hexagonal symmetry, other members of the family are crystallographically trigonal or have lower (typically monoclinic) symmetry even though the trigonal ferric building blocks remain intact. The reduction in symmetry is often not extreme and is usually only the result of relatively minor movements of the trimers within the layers. Thus, in many cases the structures contain two axes with similar distances (ca 9.5 Å) while the third axis (normal to the layers of trimers) varies widely because of the enormous variability of the stacking options depending on the amount of interlayer water molecules and their hydrogen bonding arrangements.

The complex chemistry of Maus's salt derivatives is often the result of water molecules not directly coordinated to the ferric ions. These water molecules have several functions, many of which rely on hydrogen bonding, either with coordinated sulfates, or other water molecules coordinated to alkali ions or even exist as lone waters of hydration within the lattice. These water molecules are highly labile and often readily dehydrate, adding to instability of the compounds and problems with accurate structural solution. Most of the structures are extremely sensitive to even minor variations in growth conditions and often the slightest difference in alkali ion identity, pH, stoichiometry, growth temperature, and other factors lead to different structures and formulas. In this paper, we report a series of low-temperature X-ray diffraction data resulting in accurate solution of a number of Maus's salts, including that of the parent compound for the first time. We also report a new related Cs⁺-containing compound that is not a Maus-type structure, as well as the first magnetic study of the parent compound, which displays elements of trigonal magnetic frustration.

2. Experimental

2.1. Synthesis of Maus's salt derivatives

Large, millimetre-sized single crystals were prepared through general evaporative solution methods in 20 ml scintillation vials. Crystal growth reactions were performed in aqueous solutions of an alkali sulfate [Rb₂SO₄ (99.8%, Thermo-Fisher); K₂SO₄ (>99%, BTC); Cs₂SO₄ (99.9%, Chem-Implex); Na₂SO₄ (>99%, ACS)] and Fe₂(SO₄)₃·5H₂O (97%, Acros) as noted in subsections below. Each solution was gently heated and stirred to ensure a homogeneous mixture, then left to evaporate with or without perforated covering. The resulting brown hexagonal crystals (Fig. 2) were collected and found together with the corresponding alkali-alum. The crystals experienced different degrees of deterioration when exposed to atmospheric conditions, thus they were retained in the mother liquor or covered in mineral oil until further use.

Figure 2 Typical well formed 2 mm-diameter by 1 mm-thick single crystals of Maus's salt.

2.1.1. K₅[Fe₃O(SO₄)₆(H₂O)₃]·5H₂O (I)

A 1:2 molar ratio of K₂SO₄ (0.343 g, 1.97 mmol) and Fe₂(SO₄)₃·5H₂O (1.94 g, 3.95 mmol) was dissolved in deionized water (10 ml) followed by slow evaporation to produce crystals.

2.1.2. Rb₅[Fe₃O(SO₄)₆(H₂O)₃]·5H₂O (trigonal) (II)

A 1:2 molar ratio of Rb₂SO₄ (0.500 g, 2.72 mmol) and Fe₂(SO₄)₃·5H₂O (0.660 g, 1.35 mmol) was added to deionized water (5 ml). This combination was evenly heated at 100°C to obtain a homogeneous solution which was allowed to evaporate to produce crystals.

2.1.3. Rb₅[Fe₃O(SO₄)₆(H₂O)₃]·2H₂O (monoclinic) (III)

A 1:2 molar ratio of Rb₂SO₄ (0.500 g, 2.72 mmol) and Fe₂(SO₄)₃·5H₂O (0.660 g, 1.35 mmol) was added to deionized water (5 ml). Following light stirring, a homogeneous orange solution was obtained. A NaOH solution (10 M, 0.075 ml) was added dropwise, with continuous heating at 90°C, and stirred overnight until crystal formation was observed. The vial was then removed from the heat when 1–2 ml solution remained to prevent complete dehydration.

2.1.4. (Na_1.8Rb_3.2)[Fe₃O(H₂O)₃(SO₄)₆]·5H₂O (IV)

A 1:1:1 molar ratio of Na₂SO₄ (0.280 g, 1.97 mmol), Rb₂SO₄ (0.526 g, 1.97 mmol) and Fe₂(SO₄)₃ (0.788 g, 1.97 mmol) was added to deionized water (10 ml). The solution was stirred and warmed gently, then removed from heat and left to evaporate to produce crystals.

2.1.5. Cs₅[Fe₄O₂(HSO₄)(SO₄)₆(H₂O)₃]·1.75H₂O (V)

A 1:2 molar ratio of Cs₂SO₄ (0.116 g, 1.97 mmol) and FeSO₄ (0.600 g, 3.94 mmol) was added to deionized water (5 ml) and methanol (5 ml). The solution was gently heated and stirred, followed by gravity filtration to remove undissolved solids. The filtrate solution was left in a parafilm-covered vial with small holes to allow slow evaporation under ambient conditions.

2.2. Single-crystal X-ray diffraction

Single-crystal X-ray diffraction data were collected on Bruker Quest D8 and Venture D8 single crystal X-ray diffractometers (Incoatec IμS, Mo Kα, λ = 0.71073 Å). A light coating of paratone oil was used to affix the crystal to the mount and prevent exposure to the atmosphere and mitigate free water loss. All data collections were performed in a cold N₂ gas stream to prevent crystal decomposition. Diffraction images were collected in 0.5° frame width using ϕ and ω scans. The data setup, collection, and processing were performed in the APEX3 software suite (Bruker, 2015). Structure solution was accomplished using intrinsic phasing (SHELXT) and structure refinement was performed using full-matrix least-squares techniques on F² (Sheldrick, 2015a; Sheldrick, 2015b). All non-hydrogen atoms were refined anisotropically. Hydrogen atoms attached to oxygen atoms were identified from the difference electron density maps and their positions refined using DFIX and DANG distance and angular geometric restraints. Substitutional disorder of Rb and Na atoms in the structure of IV was refined by free variable refinements of the atoms' site occupancy factors. Crystallographic data are reported in Table 1. Selected interatomic distances are given in Table 2.

Table 1
Single-crystal structure refinement details of Fe³⁺ compounds I to V

	I	II	III
Crystal data
Chemical formula	K5[Fe3O(SO4)6(H2O)3]·5H2O	Rb5[Fe3O(SO4)6(H2O)3]·5H2O	Rb5[Fe3O(SO4)6(H2O)3]·2H2O
Mr	1099.54	1331.39	1277.34
Crystal system, space group	Hexagonal, P63/m	Trigonal, P1c	Monoclinic, P21/m
Temperature (K)	100	100	136
a, b, c (Å)	9.6605 (3), 9.6605 (3), 18.7613 (9)	9.7444 (4), 9.7444 (4), 38.798 (3)	9.3673 (2), 15.9584 (4), 9.7171 (3)
α, β, γ (°)	90, 90, 120	90, 90, 120	90, 97.1001 (9), 90
V (Å^3)	1516.33 (12)	3190.5 (3)	1441.44 (7)
Z	2	4	2
Radiation type	Mo Kα	Mo Kα	Mo Kα
μ (mm^−1)	2.64	9.43	10.43
Crystal size (mm)	0.12 × 0.06 × 0.04	0.17 × 0.15 × 0.11	0.08 × 0.06 × 0.05
Data collection
Diffractometer	Bruker D8 Quest Photon 3	Bruker D8 Quest Photon 3	Bruker D8 Quest Photon 3
Absorption correction	Multi-scan (SADABS 2014/5)	Multi-scan (SADABS 2014/5)	Multi-scan (SADABS 2014/5)
Tmin, Tmax	0.911, 1.000	0.865, 1.000	0.822, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	28963, 965, 857	68059, 2095, 1812	35524, 2843, 2492
Rint	0.077	0.090	0.067
(sin θ/λ)max (Å^−1)	0.603	0.617	0.610
Refinement
R[F^2 > 2σ(F^2)], wR(F^2), S	0.052, 0.142, 1.17	0.043, 0.120, 1.05	0.048, 0.106, 1.12
No. of reflections	965	2095	2843
No. of parameters	140	192	265
No. of restraints	32	24	73
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement	H atoms treated by a mixture of independent and constrained refinement	H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å^−3)	0.90, −0.85	1.52, −1.32	1.49, −1.28

	IV	V
Crystal data
Chemical formula	(Na1.8Rb3.2)[Fe3O(H2O)3(SO4)6]·5H2O	Cs5[Fe4O2(HSO4)(SO4)6(H2O)3]·1.75H2O
Mr	1219.39	1678.95
Crystal system, space group	Monoclinic, P21/n	Monoclinic, C2/c
Temperature (K)	100	100
a, b, c (Å)	12.8404 (6), 14.7424 (6), 16.1710 (7)	31.105 (4), 19.033 (2), 15.5664 (19)
α, β, γ (°)	90, 99.948 (2), 90	90, 95.798 (4), 90
V (Å^3)	3015.1 (2)	9168.5 (19)
Z	4	8
Radiation type	Mo Kα	Mo Kα
μ (mm^−1)	7.13	5.56
Crystal size (mm)	0.11 × 0.08 × 0.04	0.12 × 0.10 × 0.08
Data collection
Diffractometer	Bruker D8 Venture Photon 2	Bruker D8 Venture Photon 2
Absorption correction	Multi-scan (SADABS 2014/5)	Multi-scan (SADABS 2014/5)
Tmin, Tmax	0.842, 1.000	0.755, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	63096, 6237, 5147	134104, 9499, 8164
Rint	0.066	0.064
(sin θ/λ)max (Å^−1)	0.628	0.628
Refinement
R[F^2 > 2σ(F^2)], wR(F^2), S	0.029, 0.068, 1.07	0.042, 0.118, 1.06
No. of reflections	6237	9499
No. of parameters	477	566
No. of restraints	24	60
H-atom treatment	Only H-atom coordinates refined	H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å^−3)	1.11, −0.76	2.37, −1.44
Computer programs: APEX3 (Bruker, 2017), SADABS (Krause et al., 2015), SAINT (Bruker, 2015), SHELXT 2014/5 (Sheldrick, 2015a), SHELXL2016/6 (Sheldrick, 2015b), Vesta 3 (Momma et al. 2011), publCIF (Westrip, 2010).

Table 2
Interatomic Fe—O distances (Å) for Maus's salt derivatives I–IV

I		II		III		IV
Fe1—O5	1.9189 (10)	Fe1—O5	1.9184 (9)	Fe1—O5	1.934 (3)	Fe1—O5	1.907 (2)
Fe1—O3 ×2	1.950 (8)	Fe1—O4	1.967 (5)	Fe1—O14	1.993 (9)	Fe1—O2	2.002 (2)
Fe1—O1 ×2	2.003 (11)	Fe1—O8	1.988 (5)	Fe1—O15	2.004 (9)	Fe1—O21	2.026 (2)
Fe1—O6W	2.097 (6)	Fe1—O7	2.013 (5)	Fe1—O11	1.971 (5)	Fe1—O10	1.999 (2)
		Fe1—O3	2.031 (5)	Fe1—O12	1.996 (6)	Fe1—O1	2.008 (2)
		Fe1—O10W	2.091 (6)	Fe1—O17W	2.070 (5)	Fe1—O27W	2.108 (2)
				Fe2—O5	1.914 (7)	Fe2—O5	1.944 (2)
				Fe2—O8 ×2	1.995 (5)	Fe2—O4	2.006 (2)
				Fe2—O1 ×2	2.013 (5)	Fe2—O19	2.007 (2)
				Fe2—O18W	2.077 (7)	Fe2—O17	2.002 (2)
						Fe2—O12	2.007 (2)
						Fe2—O29W	2.085 (2)
						Fe3—O5	1.923 (2)
						Fe3—O8	2.005 (2)
						Fe3—O7	2.020 (2)
						Fe3—O11	1.994 (2)
						Fe3—O6	2.020 (2)
						Fe3—O28W	2.045 (3)

2.3. Magnetic property characterization

DC magnetization studies were performed on a co-aligned array of three hexagonal single crystals of K₅[Fe₃O(SO₄)₆(H₂O)₃]·5H₂O (∼3 mg) using the vibrating sample magnetometry (VSM) option on a Quantum Design Physical Property Measurement System equipped with a 9 T (90 kOe) magnet. Crystals were preserved in rubber cement to retain moisture and affixed to a quartz paddle such the hexagonal c axis was oriented either parallel to or normal to the vertical applied magnetic field. Temperature-dependent studies were performed from 2 to 300 K in either zero-field-cooled or field-cooled modes under a static applied field. A 2 K min⁻¹ ramp rate with 1 s averaging time of data points was used (one data point per 0.033 K). To model field dependence, isothermal field-dependent studies were performed from ±90 kOe with a 90 Oe s⁻¹ sweep rate. The field was swept through the origin to assess potential hysteresis. Diamagnetic contributions from the holder and rubber cement were subtracted. Corrections due to Pascal's constants were also performed (Bain & Berry, 2008).

3. Results and discussion

Single crystals of the different Fe³⁺ compounds were prepared by a facile evaporative solution growth method, using various combinations of soluble alkali metal and iron sulfates, with H₂O or mixed H₂O/methanol as the solvent. Solutions were generally acidic despite the addition of weak sodium hydroxide due to the presence of Fe³⁺ ions. Crystal growth larger than 1 mm in diameter occurred for each product I–V, along with alkali-alum crystals that also grew in several cases. A series of Maus's salt derivatives were obtained through exploratory synthesis using various alkali metal ions, representing several different space groups and structure types. Although large crystals are easily prepared for most of these derivatives, rapid degradation under ambient conditions proved problematic. As such, single-crystal X-ray diffraction data collections required low temperatures to stabilize the crystals. Based on our studies as well as previous studies, even minor variations in reaction conditions can lead to variations in the Maus's salt structural motifs. The substitution of other alkali ions to expand the Maus's salt phase space was conducted with Rb (II, III), Cs (V), and a mixed Na–Rb (IV) system. The latter mixture of ions is ideally a similar average ionic radius to potassium in the parent archetype, I. All the compounds except the Cs-containing product contain the same ferric trimer building blocks, with the arrangement of the alkali ions and hydrogen bonding of the water molecules leading to a very complex arrangement of stacking (Fig. 3, Table 3). While new structural derivatives with larger alkali ions were obtained, there was a clear pattern that substitution with larger alkalis resulted in a reduction of crystal symmetry as the alkali ion layering between iron trimers became more irregular and strained. Detailed discussion of compounds I to V will be given in their respective sections below.

Table 3
Hydrogen-bonding interactions (Å, °) originating from iron-coordinated water molecules in Maus's salt related compounds I–IV

Compound	D—H⋯A	d(O—H)	d(H⋯O)	d(O⋯O)	∠(O–H⋯O)	Acceptor atom symmetry code
I	O6W—H⋯O4	0.92 (2)	1.87 (3)	2.761 (18)	164 (6)
I	O6W—H⋯O4	0.92 (2)	1.87 (3)	2.761 (18)	164 (6)
II	O10W—H⋯O6	0.90 (2)	2.08 (6)	2.709 (7)	126 (6)
II	O10W—H⋯O7	0.90 (2)	2.21 (8)	2.850 (10)	128 (8)
III	O17W—H⋯O9	0.89 (2)	1.75 (6)	2.648 (7)	172 (7)
III	O17W—H⋯O13	0.89 (2)	1.91 (4)	2.801 (14)	175 (7)
III	O18W—H⋯O6	0.90 (2)	1.77 (6)	2.653 (7)	167 (7)
III	O18W—H⋯O4	0.90 (2)	1.86 (6)	2.714 (7)	158 (7)
IV	O27W—H⋯O26W	0.895 (19)	1.828 (19)	2.717 (4)	172 (5)
IV	O27W—H⋯O23	0.881 (19)	1.85 (2)	2.728 (3)	175 (5)
IV	O28W—H⋯O33W	0.889 (19)	1.76 (2)	2.644 (4)	177 (5)
IV	O28W—H⋯O25	0.878 (19)	1.80 (2)	2.670 (3)	174 (5)
IV	O29W—H⋯O20	0.887 (19)	1.80 (2)	2.671 (3)	169 (5)
IV	O29W—H⋯O14	0.886 (19)	1.87 (2)	2.740 (3)	168 (5)

Figure 3 Layering comparison of unit cells for the Maus's salt derivative compounds in the present study: (a) compound I, ∼19 Å c axis; (b) compound II, ∼39 Å c axis; (c) compound III, ∼9.7 Å c axis; (d) compound IV, ∼16 Å c axis. Color scheme is the same as in Fig. 1, with the addition of alkali metal ions shown as purple spheres (or partially purple partially white spheres for disordered sites).

3.1. Analysis of structures

3.1.1. Crystal structure of K₅[Fe₃O(SO₄)₆(H₂O)₃]·5H₂O, I

The prepared crystals, identified as the parent Maus's salt structure, K₅[Fe₃O(SO₄)₆(H₂O)₃]·5H₂O, crystallizes in the hexagonal space group P6₃/m, aligning with the reported space group of K₂(K_0.5,H₂O_0.5)₆(H₃O)₂Fe₃(OH)₂O(SO₄)₆·3H₂O (Giacovazzo et al., 1975). However, while this previous structural refinement identified the main features of the structure (Giacovazzo et al., 1975), it lacked a full atom assignment. Herein, we pursued a low-temperature data collection to elucidate this largely ambiguous compound. These previous reports list a hexagonal unit cell with a = 9.71 (1) Å and c = 18.96 (2) Å, in relatively good agreement with our refinement (Table 1). The parent Maus's salt structure reported in the current study is composed of one unique iron atom (6h) with two unique, half-occupied and disordered sulfur sites (12i) (we note that the sulfate group disorder could not be refined in an ordered arrangement by reducing the space group symmetry, or by introducing a c-axis supercell in test refinements). The formula of the parent compound, referred to as K-Maus's salt, was originally reported as having a formula of K₂(K_0.5,H₂O_0.5)₆(H₃O)₂Fe₃(OH)₂O(SO₄)₆·3H₂O (Giacovazzo et al., 1975). The original refinement assumes the requirement of two (H₃O)⁺ groups due to position of water molecules on threefold sites. Therefore two (OH)⁻ groups were also reported for formula balancing. The formula reported here for I retains the same amount of K⁺ ions and bound H₂O molecules but assigns only uncoordinated H₂O molecules rather than any hydroxide or hydro­nium ions.

The most important structural feature of this compound is the planar ferric trimer (Fig. 1) centered by an oxygen atom with each six-coordinate iron center bridged by two bidentate sulfates and containing one water ligand which is in the waist site of the ring trans to the central oxide. The hydrogen atoms of these coordinated water ligands also contribute the hydrogen bonding of the water molecules bound to the K⁺ ions in the alkali metal layers of the structure (see below). The central oxygen atom, O5, has a distance to ferric ions of 1.9193 (12) Å, which is shorter than the Fe³⁺—O distance of 2.101 (9) Å for the Fe1—O6 to the coordinated water. These distances are within a typical distribution for Fe³⁺ (Bogatko et al., 2010). The distance between these clusters is 6.6181 (3) Å along the c axis. Each ferric trimer is rotated by 60° in alternating layers (Fig. 4).

Figure 4 (a) Expanded unit cell of Fe trimers viewed down the a axis, (b) single layer hexagonal view of iron trimers forming channels containing water and the K3 atom, viewed along the c axis.

There are three unique K⁺ sites, namely the half-occupied K1, which was not definitively identified in the original structure, as well as fully occupied K2 and K3 sites which match the K2 and K3 sites in the original report (Giacovazzo et al., 1975). There are two distinct layers that propagate normal to the c axis [Fig. 5(a)]. Layer A contains two different K sites, K1 and K2, while layer B is composed of K3 and the [Fe₃O(SO₄)₆(H₂O)₃] groups. The K⁺ ions and their attendant water molecules have a very complex structural relationship, and this is essential to the full understanding of the structure of these Maus's salts, so they are dealt with in some detail here. The most complex behavior involves the K1 ion. This site is only half occupied and located on a general position. It is coordinated by two half-occupied water ions, O7W within the A layer and O8W near the B layer, which reside on threefold symmetry axes along the c axis. This imposes trigonal disorder on the coordinated K1 ions (Fig. 5). This moiety in turn, is linked to itself by three water molecules [O6W] by hydrogen bonding. These O6 water molecules are those that are coordinated to the ferric ions of the iron cluster. This hydrogen bonding to the water ions coordinated to the disordered K1 ion plays a critical role in the structure of the parent Maus's salt. We also believe that this disordered and partially occupied behavior of this potassium–water complex is likely a significant source of the instability of this compound. We suspect that variations in this region of the structure when different alkali metals and water contents are introduced play a major role in the wide variety of structural variations, some of which are discussed below.

Figure 5 (a) Unit-cell contents of I; (b) coordination of partially occupied K1; (c) alkali coordination with water molecules and hydrogen bonding down the c axis, with K2 parallel to water channels, and K3 disordered along the water channel.

The K2 ion resides in layer A as well but is well ordered and sits on a trigonal site. It features conventional six-coordination by O2 atoms, which also bridge to the K1 ions completing the two-dimensional structure in layer A. The remaining K⁺ ion, K3, also resides on a threefold site but occupies a position in layer B, the same layer that the ferric trimers occupy. It is also sixfold coordinated by water molecules that hydrogen bond in layer B to the bound O6W water molecule on Fe1. K3 is on a special position in the channel down the c axis, in agreement with previous reports, which also listed K—O interatomic distances between 2.7 and 3.2 Å (Mereiter & Völlenkle, 1978; Scordari, 1980; Giacovazzo et al., 1975). The K1 and K2 atoms display similar K–O distances within this range.

3.1.2. Crystal structure of Rb₅[Fe₃O(SO₄)₆(H₂O)₃]·5H₂O, II

Another new Maus's salt derivative, Rb₅[Fe₃O(SO₄)₆(H₂O)₃]·5H₂O, crystallizes in trigonal space group P31c. While the a and b axes are similar to those in I, there is a notable difference with the c axis, effectively doubled to 38.798 (3) Å [Figs. 3(b) and 6]. The same [Fe₃O(H₂O)₃(SO₄)₆] groups are observed in this compound, with the planar central oxygen, O5, having an Fe–O distance of 1.9169 (11) Å. The bound O10W facilitates the hydrogen bonding to oxygen site O6 on a neighboring cluster's sulfate group (S2). This behavior propagates across the ab plane in the space between the clusters, with Rb2 also alternating in the space packing within the layer, which is designated as layer B.

Figure 6 (a) Partial structural view of the three unique layers stacking along the c axis in II, (b) threefold symmetry of trimers viewed down the c axis, including hydrogen bonding of stacked water molecules in the channels (Rb atoms omitted for clarity).

In the structure of II there are a total of three unique layers normal to the c axis, hence the expanded c axis compared to I. Layers A and C are composed of multiple Rb⁺ ions along with coordinating water molecules sandwiching layer B. Layer A contains Rb1 and Rb4, while layer C is made up of Rb3, Rb5, and Rb6. Some of the alkali ions are fully occupied (Rb1, Rb2, Rb3) while several others are partially occupied, with half occupancy for Rb4 and one-third occupancy for Rb5 and Rb6. The fully occupied alkali sites adopt threefold symmetry sites, with Rb1 and Rb3 alternating down the c axis. The Rb4 ion behaves similar to the previously K1 atom in I, where the disorder is symmetry imposed. In II, the coordinated water molecules on the threefold axis, O11W and O12W, are fully occupied. The Rb5 and Rb6 ions also exhibit symmetry-imposed disorder. The arrangement of the alkali ions in layers A and C are slightly different from one another which results in the approximate doubling of the unit-cell axis along c. Rubidium coordination environments in II are shown in the supporting information, Fig. S1.

3.1.3. Crystal structure of Rb₅[Fe₃O(SO₄)₆(H₂O)₃]·2H₂O, III

A second rubidium salt, Rb₅[Fe₃O(SO₄)₆(H₂O)₃]·2H₂O, was isolated and refined in monoclinic space group P2₁/m. Notably, this compound only contains two uncoordinated water molecules (that is, not coordinated to the Fe timers), compared to five in I and II. The loss of rigidly trigonal symmetry generates two unique iron sites in the trimer, with Fe1 and Fe2 in 4f and 2e Wyckoff sites, respectively, but the building blocks still possess the same essential structure. The coordinated water molecules hydrogen bond with the oxygen atoms of sulfates in neighboring clusters, which forms an intricate 2D pattern in the ac plane (Fig. 7).

Figure 7 (a) View along c axis of alternating iron trimers in III, (b) Rb3 atoms between clusters, (c) hydrogen bonding through coordinated water molecules.

There are several significant differences in the alkali ion and water layering here compared to most Maus's salt derivatives. Likely because there are fewer water molecules in the lattice, the alkali ions in this structure are all well ordered with full site occupancy. Unlike most other Maus-type derivates, there are no continuous layers built only of hydrated alkali ions. The layering observed here has been previously reported for another Rb₅[Fe₃O(SO₄)₆(H₂O)₃]·2H₂O polymorph with the following unit-cell parameters: a = 14.361 (3) Å, b = 16.033 (3) Å, c = 12.651 (3) Å, β = 92.04 (1)° (Mereiter & Völlenkle, 1980). This cell was the reported supercell of the compound, with a subcell identified as a = 9.40 Å, b = 16.03 Å, c = 9.74 Å, β = 97.3°. Their subcell effectively corresponds to compound III of the current study. We did not obtain a satisfactory refinement by considering a supercell for III to match this previous report. Mereiter & Völlenkle (1980) found that the subcell could be observed with a variety of mixed alkali cations, rather than exclusively five Rb⁺ ions [Fig. 8(a)]. Our unit cell indeed contains five Rb⁺ ions per formula unit with good refinement in three unique positions [Fig. 8(b)] (the supercell accounts for the five alkali metal ions in the formula unit through five unique sites). In III, the Rb1 and Rb2 sites occupy the parallel space down the c axis, while Rb3 fills space between neighboring clusters along the a axis (Fig. 8) and is coordinated by water O16W. The overall result is a staggered arrangement of columns of alternating layers in III, rather than alternating continuous layers in I and II. The water molecules coordinated to Fe³⁺ give rise to different structural behavior than in I and II, where they all formed hydrogen bonds between clusters. In III, Rb3 is interacting with both O17W and O18W. The O17W atom hydrogen bonds to O9 on the sulfate of a neighboring cluster. The two remaining water molecules in the formula coordinate to the alkali ions, with many of these oxygen atoms bridged across multiple unique Rb sites (Fig. S2).

Figure 8 Alkali layering between clusters of (a) the supercell structure from the work of Mereiter & Völlenkle (1980) and (b) the unit cell of III.

3.1.4. Synthesis and crystal structure of (Na_1.8Rb_3.2)[Fe₃O(H₂O)₃(SO₄)₆]·5H₂O, IV

We attempted to prepare other examples of Maus's salt with trigonal symmetry analogous to the parent potassium salt to study additional structures comprised of these trigonal magnetic trimer units. In this regard we examined several Na⁺/Rb⁺ ratios hoping to mimic an average ionic ratio similar to that of K⁺ and, in the process, obtained IV instead. There have been several reports of Maus's salt structure types containing multiple mixed alkali ions but with structures very different from that reported here (Scordari, 1980; Mereiter & Völlenkle, 1980; Mereiter, 2013). Our site refinement of IV suggests an approximate 1.8Na/3.2Rb ratio (supporting information, Table S1), which is similar to previously reported mixed alkali ion salts. It forms in a relatively low-symmetry P2₁/n space group and has axis lengths [a = 12.8404 (6) Å, b = 14.7424 (6) Å, c = 16.1710 (7) Å] which, interestingly, are similar to the supercell lengths previously reported (Mereiter & Völlenkle, 1980), but the beta angle in our case is quite different [β = 99.948 (2)° versus 92.01 (1)°] as is the overall structure.

In IV the basic building block of sulfate-bridging ferric trimers is still present (Fig. 9), but their packing behavior is quite different from the various other K⁺ and Rb⁺ ion types in I–III. In this case there are four ferric trimers in the unit cell, and they form a pseudo-threefold packing arrangement across the ab diagonal. The clusters hydrogen bond to each other via their coordinated water molecules to form larger scale layers but these layers are different from the classic Maus's salt layers in that they are not planar. They do form a stacking arrangement with columns of trimers down the ac diagonal. An important structural feature between these clusters is found regarding the alkali ions, different from our other Rb derivatives, II and III. Rather than being composed of an alkali channel, as in II, or ordered layering of alkali ions between layers of iron trimers, as in III, the alkali ion occupy space between the trimers with the parallel space occupied by water molecules (Fig. 9). Each of these alkali sites have mixed occupancy, with varying percentages of Na and Rb. The offset cluster packing pattern is similar to that of III, with the difference being the location of the alkali ions and the increased water content in the columns. The trimers themselves form hydrogen bonding interactions between one another via the coordinated water molecules.

Figure 9 (a) Iron trimer clusters with mixed Na/Rb sites occurring between clusters in IV, (b) iron trimer clusters with water molecules in IV (Na/Rb sites omitted for clarity), (c) staggered connectivity of iron trimer clusters in IV occurring through the coordinated water molecules' interactions with neighboring sulfate groups.

As discussed above, the alkali and uncoordinated water molecules can drive the formation of a wide range of structures, and this is no exception. It can be compared to the previously reported P2₁/n structure of Rb₅[Fe₃O(SO₄)₆(H₂O)₃]·2H₂O, that exhibits similar unit-cell axis values but with a different beta angle (Mereiter & Völlenkle, 1980). Despite having similar unit-cell axis parameters and some sodium ions in place of several larger rubidium ions, this compound has a significantly larger cell volume [3015.1 (2) ų versus 2911.05 ų] to accommodate the additional non-coordinated water content of IV. The pseudo-trigonal view of these two compounds gives some insight into the unit cell packing, with IV having distinct water channels down the ac diagonal (Fig. 10). These channels are shared with Rb2 and Rb3 between neighboring clusters. The remaining alkali sites, Rb1, Rb4 and Rb5, lie between the layers of iron trimers. Compound III, and the related supercell (Mereiter & Völlenkle, 1980), both lack a distinct water channel, with the main trimer separation being attributed to alkali bonding distances.

Figure 10 (a) Crystal structure of IV viewed along the pseudo-threefold symmetry axis of the iron trimers. (b) Crystal structure derived from the work of Mereiter & Völlenkle (1980) also viewed along the pseudo-threefold symmetry axis of the iron trimers.

3.1.5. Crystal structure of Cs₅[Fe₄O₂(HSO₄)(SO₄)₆(H₂O)₃]·1.75H₂O, V

In the continued investigation of the role of alkali ions we attempted to form Cs⁺ analogs of Maus's salts. To our knowledge there has only been one reported Maus-type compound containing Cs⁺ ions, namely the unusual Cs_2.91Na_1.34Fe³⁺_0.25[Fe₃O(SO₄)₆(H₂O)₃]·5H₂O (Mereiter, 2013) which displays mixed occupancy of Cs, Na and Fe³⁺. That structure follows the general Maus's salt type with characteristic trimers. To test the effect of Cs⁺ ions we did the usual synthetic reactions with Cs⁺ as the only alkali present. We were surprised to isolate a very different compound with the formula Cs₅[Fe₄O₂(HSO₄)(SO₄)₆(H₂O)₃]·1.75H₂O. This structure adopts space group C2/c, with eight unique clusters in the large unit cell. The tetrameric cluster is built of octahedrally coordinated Fe³⁺ with edge-sharing dimers [Fe3 and Fe4 with a distance of 2.8894 (14) Å], where edge-bridging oxides are also corner bridged to Fe1 and Fe2 octahedra. The clusters are decorated by capping of seven sulfate tetrahedra and three coordinated water molecules. This ferric tetramer structure type is well known among iron sulfate minerals such as hohmanite (Fe₂(H₂O)₄[(SO₄)₂O]·4H₂O) (Scordari, 1978) and amarantite (Fe₂(H₂O)₄[(SO₄)₂O]·3H₂O) (Süsse, 1968). The primary difference is that the mineral species have extended polymeric chains linked by the sulfates with hydrogen bonding linking parallel chains, while V is built of isolated tetrameric clusters again interacting through a complex network of hydrogen bonds from various water molecules as in the Maus's salts. The corner-sharing iron atoms have a range of 3.3615 to 3.4357 (14) Å to the dimer (Fe3 and Fe4), and 6.1406 (15) Å to one another (Fig. 11). The S3 atom has three basal oxygens (O4, O6, O7) shared with three of the iron atoms (Fe2, Fe3, and Fe4) of a given tetramer, while the rest of the sulfur sites only share two oxygen atoms with any combination of two iron sites. The apex oxygen atom of the S3 tetrahedron supports H13 to form the [HSO₄]⁻ group. A total of three water molecules are coordinated to Fe1 and Fe2 atoms in the tetramers. The Fe1 site coordinates O32W and the Fe2 site coordinates O31W and O33W in a cis arrangement. The Fe3 and Fe4 atoms that are edge sharing in the tetramer are not coordinated by water molecules. As in the Maus's salts, there is hydrogen bonding between neighboring clusters originating from the iron-coordinated water molecules to the sulfate oxygen atoms of adjacent clusters (Fig. 12, Table S2). This propagates the clusters in a spiral arrangement down the b axis. Four fully occupied Cs sites are coordinated by oxygen atoms of the sulfate tetrahedra with additional disordered caesium ions and water molecules located in channels/voids oriented along the c axis, between tetramer clusters.

Figure 11 Iron tetramers in the structure of V: (a) connectivity via edge and corner sharing of octahedra, (b) tetramer capping by S3 coordination to three iron sites.

Figure 12 Structure of V: (a) unit-cell contents viewed along the c axis, (b) formation of tetramer layers viewed along the b axis, (c) hydrogen bonding between tetramer clusters viewed along the a axis.

It is not obvious why the caesium ferric sulfate forms such a different building block from that of the Maus's salts analogs, other than it is larger than the other alkali ions. It is not surprising, however, given the obvious importance of even subtle changes in alkali ion size and water coordination in creating the packing in Maus's salts. Between the considerable lability of the ferric clusters and the driving force of the hydrogen bonding in forming the structures, the stabilization of a different structure type is not unexpected.

3.2. DC magnetization studies of K₅[Fe₃O(SO₄)₆(H₂O)₃]·5H₂O, I

The trigonal arrangement of metal sulfate trimers in the Maus's salt family offers the potential for magnetic frustration if the predominant interactions are AFM and degenerate ground state orientations are assumed. In the case of the parent material K₅[Fe₃O(SO₄)₆(H₂O)₃]·5H₂O, there is trigonal symmetry both within and between the planar trimers leaving several spin-exchange coupling pathways for magnetic frustration to arise. To gain initial insights into this possibility, magnetization studies were performed. Since the crystal can be grown in fairly large sizes with obvious uniaxial geometry, their anisotropic behavior can easily be probed through axis-oriented magnetization studies in various applied magnetic fields. The magnetic susceptibility of I displays an extremely subtle broad hump with local maximum near 60–70 K attributed to short-range reorientation of Fe³⁺ spins within the trimers [Fig. 13(a)]. This feature was found in both the perpendicular (⊥) and parallel (∥) orientations relative to the c axis. There is a minor effect related to field strength, with the 90 kOe curves having a slightly more pronounced curvature around the local maxima near 60–70 K. No effect was seen between cooling methods in an applied field or lack thereof, so only the zero field cooled data are shown. Isothermal field-dependent magnetization curves have the appearance of magnetic saturation with a moment an order-of-magnitude lower than the expected 5 μ_B. Slight easy-hard anisotropy and g-tensor anisotropy is seen in the respective low- and high-field regimes by the separation of isotherms. Through these preliminary magnetization studies, the proposed magnetic structure is likely a splayed structure with spin moments predominantly in the trimer plane and oriented about the local z axis (bound water and central oxygen axis) of each octahedra. The low saturation moment implies the spin moments point inwards towards the central shared oxygen. The spins are more susceptible to spin torquing normal to this plane, suggestive of slightly stronger intra-planer interactions versus those out of the plane.

Figure 13 (a) Orientation- and field-dependent magnetic susceptibility of K5[Fe3O(SO4)6(H2O)3]·5H2O (I) relative to the trigonal c axis (inset: inverse susceptibility curves and illustrative Curie–Weiss fit (dashed-line) demonstrating an antiferromagnetic deflection in the 20–100 K range); (b) magnetization curves at 2 K.

To gain insights into the general high-temperature magnetic behavior of the high-spin, S = 5/2 Fe³⁺ trimers, the curves were fitted with the Curie–Weiss (CW) model in the 200–300 K linear range of the inverse susceptibility [inset, Fig. 13(a)]. While the CW model does not strictly apply in cases of non-isotropic systems let alone one with anisotropic heteroligand octahedra (Van Vleck, 1973), the fit is provided solely as a first approximation of pertinent parameters. Fig. S4 illustrates the resultant fit and Table 4 reports the pertinent parameters. These orientation-dependent measurements also give insight into the respective g-tensor components relative to the threefold crystallographic c axis. For both the CW temperature, Θ_CW, and Curie constant, C, the fitted values perpendicular to the c axis were nearly 30% lower than the respective values when the applied field is oriented parallel to the trigonal axis, further suggestion of g-tensor anisotropy relative to the Fe³⁺ trimers. These data suggest the spin moments have a greater tendency to orient themselves towards the c axis but still have a significant canted component that helps explain the short-range AFM reorientation event occurring near 60–70 K. The estimated moments along either direction are also below the expected value of 5.92 μ_B for high-spin Fe³⁺. The Θ_CW values are all highly negative with a 100 K difference between orientations. By this parameter, the interactions in the plane of the trimers (∥) would then be expected to be more AFM than the ones normal to the plane (⊥) by approximately 40%. Again, the structural anisotropy and the lack of 1/T-like behavior in the susceptibility curves again requires a qualitative view of the obtained CW parameters. The local through-space and superexchange coupling within trimer units could be the source of this anisotropy and the subtle rollover feature. Goodenough–Kanamori–Anderson rules imply weak FM superexchange through the central oxygen of the trimers with very weak FM interactions through ∼90° super-superexchange mediated by the sulfate groups, which could give rise to hypothesized spin canting behavior from competing orientations in FM interactions. Subtle deviations in the alkali positions and distortions in the sulfates could further perturb these weak coupling interactions.

Table 4
Curie–Weiss fit parameters modeled in the 200–300 K range of the 10 kOe inverse susceptibility curves (see Fig. S4)

	ΘCW (K)	C (cm^3 K mol^−1 Fe^3+)	μeff (μB)
10 kOe ∥ c	−279 (4)	2.08 (3)	4.08
90 kOe ∥ c	−255 (3)	1.88 (2)	3.88
10 kOe ⊥ c	−188 (2)	1.46 (2)	3.42
90 kOe ⊥ c	−156 (2)	1.23 (1)	3.14

Heat capacity measurements on a 0.6 g single crystal with 0 Oe and 90 kOe fields parallel to the c axis revealed no notable features, matching the susceptibility curves with the lack of a clear AFM ordering transition and strong spin reorientations (Fig. S5). The most significant feature was a subtle difference in low-temperature profiles, possibly hinting at field-induced spin torquing as thermal energy is frozen out. Neutron scattering studies would be instrumental in discovering the nature of the spin moments within the trigonal arrangement of Fe³⁺ centers.

4. Conclusions

Several interesting results emerged from this study. The first is that we were able to obtain high-quality single-crystal structures of several Maus's salt derivatives, including the parent material, for the first time using data obtained at low temperatures while taking care to prevent crystal dehydration. It is clear that the solvation sphere of the alkali ions and the hydrogen bonding between the various components play an essential role in the structural formation of these species. These low-temperature data collections provide what we hope is the definitive structure of the parent Maus's salt first reported nearly 200 years ago. The low-temperature data maintains the integrity of the unit cell, helps determine the complex structural features (especially the hydrogen-bonding), and resolves some of the ambiguities of the various structural reports in the past. In efforts to study the hydration sphere around the alkali and hydrogen bonding through variation of alkali identity, we obtained several new structural variations of rubidium-containing Maus's salt and a new caesium-based derivative. Given the importance of the subtle aspects of the alkali aqua­tion spheres, it is not surprising that the caesium derivative leads to an entirely different structure type, built of ferric tetramers rather than the characteristic Maus's salts trimers. It should be clear however that other yet-undiscovered synthetic routes may still lead to Cs⁺ Maus-type structures. We do not think that we have isolated all the structural variations within this complex class of materials. With the small chemical changes leading to complex structural changes, it is clear that many structural types still await discovery. Finally, one of our driving forces to develop this chemistry was the possibility of obtaining unusual magnetic behavior as observed in other ferric sulfates such as jarosite (Nocera et al., 2004). In this case we were encouraged by the trigonal symmetry both within and between the iron trimer building blocks of the parent Maus's salt. Clear indications of magneto-structural anisotropy and possible magnetic frustration are present through the low saturation moment in field-dependent magnetization measurements, which imply a splayed magnetic structure within the trimer units with spin moments pointing inward about the local z axis towards the central shared oxygen. As such, more detailed studies are needed to understand the magnetic behavior and the relative strength of intra-trimer superexchange or inter-trimer dipole–dipole spin-coupling interactions play in this canted state.

Supporting information

Computing details

(I)

Crystal data

Fe3H16K5O33S6	Dx = 2.408 Mg m^−3
Mr = 1099.54	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P63/m	Cell parameters from 9984 reflections
a = 9.6605 (3) Å	θ = 3.3–24.9°
c = 18.7613 (9) Å	µ = 2.64 mm^−1
V = 1516.33 (12) Å^3	T = 100 K
Z = 2	Block, orange
F(000) = 1098	0.12 × 0.06 × 0.04 mm

Data collection

Bruker D8 Quest Photon 3 diffractometer	857 reflections with I > 2σ(I)
Radiation source: Incoatec IµS	Rint = 0.077
φ and ω scans	θmax = 25.4°, θmin = 4.1°
Absorption correction: multi-scan SADABS 2014/5 (Krause et al., 2015)	h = −11→11
Tmin = 0.911, Tmax = 1.000	k = −11→11
28963 measured reflections	l = −22→22
965 independent reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.052	Hydrogen site location: difference Fourier map
wR(F^2) = 0.142	H atoms treated by a mixture of independent and constrained refinement
S = 1.17	w = 1/[σ^2(Fo^2) + (0.0648P)^2 + 7.436P] where P = (Fo^2 + 2Fc^2)/3
965 reflections	(Δ/σ)max < 0.001
140 parameters	Δρmax = 0.90 e Å^−3
32 restraints	Δρmin = −0.85 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	1.17423 (12)	0.21631 (12)	0.750000	0.0237 (4)
K1	0.5729 (5)	−0.0808 (5)	0.5582 (2)	0.0482 (9)	0.5
K2	1.000000	0.000000	0.500000	0.0364 (8)
K3	0.666667	0.333333	0.750000	0.0340 (8)
S1	0.937 (3)	0.254 (3)	0.6352 (17)	0.030 (4)	0.5
O1	1.0733 (13)	0.3083 (13)	0.6868 (6)	0.030 (2)	0.5
O2	0.9970 (15)	0.2518 (15)	0.5673 (5)	0.044 (3)	0.5
O3	0.8182 (9)	0.1429 (10)	0.6943 (5)	0.0294 (18)	0.5
O4	0.9393 (19)	0.400 (2)	0.6490 (12)	0.042 (4)	0.5
S1B	0.941 (3)	0.251 (2)	0.6440 (16)	0.0204 (18)	0.5
O1B	1.0986 (15)	0.2747 (16)	0.6629 (7)	0.039 (3)	0.5
O2B	0.8981 (16)	0.1812 (13)	0.5737 (5)	0.045 (3)	0.5
O3B	0.8170 (11)	0.0882 (10)	0.6553 (5)	0.037 (2)	0.5
O4B	0.8748 (18)	0.361 (2)	0.6395 (12)	0.041 (4)	0.5
O5	1.000000	0.000000	0.750000	0.0174 (17)
O6W	1.3628 (8)	0.4535 (8)	0.750000	0.054 (2)
H6W	1.431 (5)	0.489 (9)	0.7881 (11)	0.065*
O7W	0.333333	−0.333333	0.4847 (7)	0.060 (5)	0.5
H7A	0.333333	−0.333333	0.436000	0.072*	0.5
H7B	0.224048	−0.380265	0.496385	0.072*	0.1667
O8W	1.333333	0.666667	0.8487 (10)	0.084 (7)	0.5
H8A	1.366501	0.733600	0.810500	0.101*	0.1667
H8B	1.244493	0.682264	0.867488	0.101*	0.1667
O9W	1.333333	0.666667	0.8812 (10)	0.141 (13)	0.5
H9A	1.333332	0.666667	0.926641	0.169*	0.5
H9B	1.244503	0.682264	0.867488	0.169*	0.1667
O10W	0.5531 (19)	−0.0393 (18)	0.5385 (8)	0.052 (4)	0.3333
H10A	0.499743	−0.109770	0.578947	0.063*	0.3333
H10B	0.631958	0.056166	0.562142	0.063*	0.3333

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0173 (6)	0.0161 (6)	0.0372 (7)	0.0079 (4)	0.000	0.000
K1	0.0466 (19)	0.063 (2)	0.045 (2)	0.0348 (17)	0.0006 (15)	−0.0022 (17)
K2	0.0344 (10)	0.0344 (10)	0.0406 (18)	0.0172 (5)	0.000	0.000
K3	0.0322 (10)	0.0322 (10)	0.0374 (17)	0.0161 (5)	0.000	0.000
S1	0.043 (4)	0.031 (4)	0.019 (8)	0.021 (3)	0.000 (3)	0.007 (3)
O1	0.024 (5)	0.020 (5)	0.048 (7)	0.011 (4)	−0.001 (5)	0.003 (4)
O2	0.065 (7)	0.053 (7)	0.019 (4)	0.033 (6)	0.013 (5)	0.000 (5)
O3	0.027 (4)	0.028 (4)	0.041 (5)	0.019 (4)	−0.003 (4)	0.004 (4)
O4	0.071 (12)	0.041 (10)	0.036 (6)	0.044 (10)	−0.014 (9)	−0.011 (6)
S1B	0.042 (3)	0.022 (3)	0.010 (5)	0.026 (2)	−0.002 (3)	−0.001 (3)
O1B	0.040 (6)	0.042 (7)	0.051 (8)	0.032 (5)	0.021 (5)	0.028 (6)
O2B	0.074 (8)	0.044 (6)	0.015 (4)	0.028 (6)	−0.003 (5)	−0.008 (5)
O3B	0.047 (5)	0.028 (5)	0.036 (5)	0.019 (4)	−0.018 (4)	−0.002 (4)
O4B	0.048 (9)	0.038 (9)	0.051 (10)	0.032 (8)	0.004 (8)	0.007 (7)
O5	0.016 (2)	0.016 (2)	0.020 (4)	0.0081 (12)	0.000	0.000
O6W	0.033 (4)	0.026 (3)	0.086 (6)	0.001 (3)	0.000	0.000
O7W	0.065 (7)	0.065 (7)	0.050 (11)	0.032 (4)	0.000	0.000
O8W	0.091 (10)	0.091 (10)	0.070 (17)	0.046 (5)	0.000	0.000
O9W	0.134 (14)	0.134 (14)	0.15 (3)	0.067 (7)	0.000	0.000
O10W	0.053 (7)	0.081 (8)	0.053 (9)	0.056 (6)	−0.001 (6)	0.004 (7)

Geometric parameters (Å, º)

Fe1—O5	1.9189 (10)	K3—O4B^xii	2.81 (2)
Fe1—O3^i	1.950 (8)	K3—O4B^xiii	2.81 (2)
Fe1—O3^ii	1.950 (8)	K3—O4B^xiv	2.81 (2)
Fe1—O1B	1.983 (12)	K3—O4^xiii	3.04 (2)
Fe1—O1B^iii	1.983 (12)	K3—O4^xiv	3.04 (2)
Fe1—O1	2.003 (11)	K3—O4	3.04 (2)
Fe1—O1^iii	2.003 (11)	K3—O4^xi	3.04 (2)
Fe1—O6W	2.097 (6)	K3—O4^xii	3.04 (2)
Fe1—O3B^i	2.106 (9)	K3—O4^iii	3.04 (2)
Fe1—O3B^ii	2.106 (9)	S1—O2	1.40 (3)
K1—K1^iv	3.374 (8)	S1—O4	1.43 (3)
K1—K2	3.950 (4)	S1—O1	1.50 (3)
K1—K1^v	4.121 (7)	S1—O3	1.57 (3)
K1—K1^vi	4.121 (7)	S1B—O3B	1.44 (2)
K1—K1^vii	4.380 (5)	S1B—O2B	1.45 (3)
K1—K1^viii	4.380 (5)	S1B—O1B	1.46 (3)
K2—O2	2.754 (10)	S1B—O4B	1.49 (3)
K2—O2^vii	2.754 (10)	O2B—O3B	1.750 (14)
K2—O2^ii	2.754 (10)	O6W—H6W^iii	0.92 (2)
K2—O2^ix	2.754 (10)	O6W—H6W	0.92 (2)
K2—O2^viii	2.754 (11)	O7W—H7A	0.914 (14)
K2—O2^x	2.754 (11)	O7W—H7B	0.943 (3)
K2—O2B^vii	2.769 (11)	O8W—H8A	0.910 (15)
K2—O2B^ii	2.769 (11)	O8W—H8B	1.006 (7)
K2—O2B^ix	2.769 (11)	O8W—H8A^xv	0.910 (15)
K2—O2B^viii	2.769 (11)	O8W—H8A^xvi	0.910 (15)
K2—O2B^x	2.769 (11)	O9W—H9A	0.852 (19)
K2—O2B	2.769 (11)	O9W—H9B	0.977 (5)
K3—O4B	2.81 (2)	O10W—H10A	0.976 (15)
K3—O4B^iii	2.81 (2)	O10W—H10B	0.961 (16)
K3—O4B^xi	2.81 (2)
O5—Fe1—O3^i	97.9 (2)	O4B^iii—K3—O4B^xiv	140.6 (3)
O5—Fe1—O3^ii	97.9 (2)	O4B^xi—K3—O4B^xiv	71.4 (6)
O5—Fe1—O1B	93.6 (4)	O4B^xii—K3—O4B^xiv	140.6 (3)
O5—Fe1—O1B^iii	93.6 (4)	O4B^xiii—K3—O4B^xiv	95.3 (7)
O5—Fe1—O1	97.3 (3)	O4B—K3—O4^xiii	140.7 (8)
O3^i—Fe1—O1	164.4 (4)	O4B^iii—K3—O4^xiii	81.6 (6)
O3^ii—Fe1—O1	109.2 (4)	O4B^xi—K3—O4^xiii	132.1 (7)
O5—Fe1—O1^iii	97.3 (3)	O4B^xii—K3—O4^xiii	75.5 (6)
O5—Fe1—O6W	179.4 (2)	O4B^xiii—K3—O4^xiii	10.3 (5)
O3^i—Fe1—O6W	82.6 (3)	O4B^xiv—K3—O4^xiii	86.4 (4)
O3^ii—Fe1—O6W	82.6 (3)	O4B—K3—O4^xiv	81.6 (6)
O1B—Fe1—O6W	86.1 (4)	O4B^iii—K3—O4^xiv	140.7 (8)
O1B^iii—Fe1—O6W	86.1 (4)	O4B^xi—K3—O4^xiv	75.5 (6)
O1—Fe1—O6W	82.2 (4)	O4B^xii—K3—O4^xiv	132.1 (7)
O1^iii—Fe1—O6W	82.2 (4)	O4B^xiii—K3—O4^xiv	86.4 (4)
O5—Fe1—O3B^i	92.8 (3)	O4B^xiv—K3—O4^xiv	10.3 (5)
O6W—Fe1—O3B^i	87.5 (3)	O4^xiii—K3—O4^xiv	77.1 (6)
O5—Fe1—O3B^ii	92.8 (3)	O4^xiii—K3—O4	134.0 (2)
O3^i—Fe1—O3B^ii	90.0 (5)	O4^xiv—K3—O4	85.3 (5)
O3^ii—Fe1—O3B^ii	25.2 (3)	O2—S1—O4	112 (2)
O1B—Fe1—O3B^ii	66.7 (4)	O2—S1—O1	107.2 (16)
O1B^iii—Fe1—O3B^ii	173.3 (5)	O4—S1—O1	87.7 (16)
O1—Fe1—O3B^ii	85.5 (4)	O2—S1—O3	142.9 (17)
O1^iii—Fe1—O3B^ii	156.8 (4)	O4—S1—O3	101.0 (17)
O6W—Fe1—O3B^ii	87.5 (3)	O1—S1—O3	89.9 (18)
O3B^i—Fe1—O3B^ii	115.0 (6)	O2—S1—K3	149.2 (17)
K1^iv—K1—K2	111.47 (17)	O4—S1—K3	50.2 (12)
K1^iv—K1—K1^v	115.47 (14)	O1—S1—K3	97.8 (12)
K2—K1—K1^v	97.34 (13)	O3—S1—K3	52.2 (7)
K1^iv—K1—K1^vi	70.71 (16)	O2—S1—K2	35.0 (8)
K2—K1—K1^vi	152.73 (11)	O4—S1—K2	146.8 (19)
K1^v—K1—K1^vi	60.000 (1)	O1—S1—K2	105.2 (10)
K1^iv—K1—K1^vii	107.8 (2)	O3—S1—K2	109.3 (10)
K2—K1—K1^vii	56.34 (2)	K3—S1—K2	150.7 (7)
K1^v—K1—K1^vii	46.65 (12)	S1—O1—Fe1	139.6 (11)
K1^vi—K1—K1^vii	96.62 (12)	S1—O2—K2	128.0 (11)
K1^iv—K1—K1^viii	62.63 (18)	S1—O3—Fe1^x	137.3 (9)
K2—K1—K1^viii	56.34 (2)	S1—O3—K3	103.8 (8)
K1^v—K1—K1^viii	143.30 (10)	Fe1^x—O3—K3	117.1 (4)
K1^vi—K1—K1^viii	133.35 (12)	S1—O4—K3	108.7 (15)
K1^vii—K1—K1^viii	97.31 (12)	O3B—S1B—O2B	74.6 (12)
O2—K2—O2^ii	100.6 (3)	O3B—S1B—O1B	111.5 (16)
O2^vii—K2—O2^ii	180.0	O2B—S1B—O1B	109.1 (14)
O2—K2—O2^viii	79.4 (3)	O3B—S1B—O4B	111.4 (16)
O2^vii—K2—O2^viii	100.6 (3)	O2B—S1B—O4B	99 (2)
O2^ii—K2—O2^viii	79.4 (3)	O1B—S1B—O4B	133.4 (16)
O2^ix—K2—O2^viii	100.6 (3)	O3B—S1B—K3	82.0 (9)
O2—K2—O2B^vii	95.6 (3)	O2B—S1B—K3	121.3 (13)
O2^vii—K2—O2B^vii	17.9 (3)	O1B—S1B—K3	129.5 (15)
O2^ii—K2—O2B^vii	162.1 (3)	O4B—S1B—K3	43.1 (11)
O2^ix—K2—O2B^vii	84.4 (3)	S1B—O1B—Fe1	131.1 (13)
O2^viii—K2—O2B^vii	111.3 (3)	S1B—O2B—O3B	52.6 (10)
O2^x—K2—O2B^vii	68.7 (3)	S1B—O2B—K2	129.9 (10)
O2—K2—O2B^ii	84.4 (3)	O3B—O2B—K2	108.8 (6)
O2^vii—K2—O2B^ii	162.1 (3)	S1B—O3B—O2B	52.8 (12)
O2^ii—K2—O2B^ii	17.9 (3)	S1B—O3B—Fe1^x	124.9 (14)
O2^ix—K2—O2B^ii	95.6 (3)	O2B—O3B—Fe1^x	160.0 (7)
O2^viii—K2—O2B^ii	68.7 (3)	S1B—O4B—K3	115.6 (16)
O2^x—K2—O2B^ii	111.3 (3)	Fe1^ii—O5—Fe1	120.0
O2B^vii—K2—O2B^ii	180.0 (3)	Fe1^ii—O5—Fe1^x	120.000 (1)
O2—K2—O2B^viii	68.7 (3)	Fe1—O5—Fe1^x	119.999 (1)
O2^vii—K2—O2B^viii	84.4 (3)	H6W^iii—O6W—Fe1	118 (4)
O2^ii—K2—O2B^viii	95.6 (3)	H6W^iii—O6W—H6W	103 (5)
O2^ix—K2—O2B^viii	111.3 (3)	Fe1—O6W—H6W	118 (4)
O2^viii—K2—O2B^viii	17.9 (3)	H7A—O7W—H7B	103.4 (8)
O2^x—K2—O2B^viii	162.1 (3)	H8A—O8W—H8B	101.1 (6)
O2B^vii—K2—O2B^viii	97.2 (3)	H8A—O8W—H8A^xv	64.4 (12)
O2B^ii—K2—O2B^viii	82.8 (3)	H8B—O8W—H8A^xv	79.8 (4)
O2B^ix—K2—O2B^viii	97.2 (3)	H8A—O8W—H8A^xvi	64.4 (12)
O2B^vii—K2—O2B	82.8 (3)	H8B—O8W—H8A^xvi	144.2 (16)
O2B^ii—K2—O2B	97.2 (3)	H8A^xv—O8W—H8A^xvi	64.4 (12)
O2B^ix—K2—O2B	180.0	H9A—O9W—H9B	105.3 (11)
O2B^viii—K2—O2B	82.8 (3)	H9A—O9W—H8A^xv	157.1 (3)
O2B^x—K2—O2B	97.2 (3)	H9B—O9W—H8A^xv	57.5 (8)
O4B—K3—O4B^xiii	140.6 (3)	H9A—O9W—H8A^xvi	157.1 (3)
O4B^iii—K3—O4B^xiii	71.4 (6)	H9B—O9W—H8A^xvi	96.1 (14)
O4B^xi—K3—O4B^xiii	140.6 (3)	H8A^xv—O9W—H8A^xvi	39.4 (5)
O4B^xii—K3—O4B^xiii	71.4 (6)	H10A—O10W—H10B	101.6 (15)
O4B—K3—O4B^xiv	71.4 (6)

Symmetry codes: (i) −x+y+2, −x+1, −z+3/2; (ii) −x+y+2, −x+1, z; (iii) x, y, −z+3/2; (iv) −x+1, −y, −z+1; (v) −x+y+1, −x, z; (vi) −y, x−y−1, z; (vii) x−y, x−1, −z+1; (viii) y+1, −x+y+1, −z+1; (ix) −x+2, −y, −z+1; (x) −y+1, x−y−1, z; (xi) −x+y+1, −x+1, z; (xii) −x+y+1, −x+1, −z+3/2; (xiii) −y+1, x−y, −z+3/2; (xiv) −y+1, x−y, z; (xv) −y+2, x−y, z; (xvi) −x+y+2, −x+2, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O6W—H6W···O1^xvii	0.92 (2)	2.64 (5)	3.315 (12)	131 (5)
O6W—H6W···O4^xvii	0.92 (2)	1.87 (3)	2.761 (18)	164 (6)
O6W—H6W···O4B^xvii	0.92 (2)	2.33 (4)	3.194 (19)	156 (6)
O8W—H8A···O6W^xv	0.91 (2)	2.06 (1)	2.888 (14)	151 (1)
O9W—H9B···O6W^xvi	0.98 (1)	2.57 (1)	3.312 (15)	133 (1)

Symmetry codes: (xv) −y+2, x−y, z; (xvi) −x+y+2, −x+2, z; (xvii) −y+2, x−y, −z+3/2.

(II)

Crystal data

Fe3H16O33Rb5S6	Dx = 2.772 Mg m^−3
Mr = 1331.39	Mo Kα radiation, λ = 0.71073 Å
Trigonal, P31c	Cell parameters from 9906 reflections
a = 9.7444 (4) Å	θ = 2.9–24.4°
c = 38.798 (3) Å	µ = 9.43 mm^−1
V = 3190.5 (3) Å^3	T = 100 K
Z = 4	Block, yellow
F(000) = 2556	0.17 × 0.15 × 0.11 mm

Data collection

Bruker D8 Quest Photon 3 diffractometer	1812 reflections with I > 2σ(I)
Radiation source: Incoatec IµS	Rint = 0.090
φ and ω scans	θmax = 26.0°, θmin = 2.6°
Absorption correction: multi-scan SADABS 2014/5 (Krause et al., 2015)	h = −12→12
Tmin = 0.865, Tmax = 1.000	k = −12→12
68059 measured reflections	l = −47→47
2095 independent reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.043	Hydrogen site location: difference Fourier map
wR(F^2) = 0.120	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0595P)^2 + 14.493P] where P = (Fo^2 + 2Fc^2)/3
2095 reflections	(Δ/σ)max < 0.001
192 parameters	Δρmax = 1.52 e Å^−3
24 restraints	Δρmin = −1.32 e Å^−3

Special details

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

Refinement. Refined as a 2-component twin.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Rb1	1.000000	0.000000	0.500000	0.0498 (5)
Rb2	1.333333	0.666667	0.37192 (3)	0.0378 (3)
Rb3	1.000000	0.000000	0.250000	0.0678 (6)
Rb4	0.9392 (4)	0.5666 (4)	0.47052 (7)	0.0515 (6)	0.5
Rb5	0.9397 (5)	0.3526 (5)	0.22658 (7)	0.0619 (8)	0.3333
Rb6	1.0969 (6)	0.5485 (3)	0.250000	0.0801 (14)	0.3333
Fe1	0.82331 (10)	0.03552 (10)	0.37642 (3)	0.0306 (3)
S1	1.0542 (2)	0.30933 (19)	0.42958 (4)	0.0311 (4)
S2	1.0469 (2)	0.3059 (2)	0.32318 (4)	0.0384 (4)
O1	1.1180 (6)	0.4785 (6)	0.42653 (13)	0.0422 (12)
O2	0.9963 (10)	0.2532 (9)	0.46422 (14)	0.0697 (18)
O3	1.1765 (6)	0.2685 (6)	0.42026 (14)	0.0480 (14)
O4	0.9201 (5)	0.2285 (6)	0.40485 (13)	0.0384 (11)
O5	1.000000	0.000000	0.37606 (18)	0.0240 (13)
O6	1.0364 (7)	0.4486 (6)	0.32632 (12)	0.0437 (13)
O7	0.8936 (7)	0.1660 (7)	0.33300 (15)	0.0595 (17)
O8	1.1702 (7)	0.3231 (6)	0.34857 (12)	0.0419 (11)
O9	1.0866 (10)	0.2839 (9)	0.28885 (14)	0.082 (2)
O10W	0.6294 (7)	0.0720 (8)	0.37776 (18)	0.0618 (17)
H10A	0.529 (4)	−0.002 (8)	0.3732 (19)	0.074*
H10B	0.667 (9)	0.115 (10)	0.3571 (11)	0.074*
O11W	0.666667	0.333333	0.5093 (2)	0.058 (3)
H11A	0.666667	0.333333	0.5325 (6)	0.069*
H11B	0.568 (12)	0.25 (2)	0.5057 (18)	0.069*	0.3333
O12W	0.666667	0.333333	0.4176 (3)	0.076 (3)
H12A	0.597364	0.376740	0.414582	0.092*	0.3333
H12B	0.767167	0.408029	0.410460	0.092*	0.3333
O13W	0.977 (2)	0.565 (2)	0.4835 (3)	0.037 (4)	0.5
H13A	0.872 (5)	0.496 (13)	0.479 (5)	0.044*	0.5
H13B	0.970 (15)	0.650 (10)	0.491 (4)	0.044*	0.5
O14W	0.805 (2)	0.298 (3)	0.2207 (6)	0.125 (9)	0.3333
H14A	0.703700	0.283500	0.219900	0.150*	0.3333
H14B	0.828115	0.232300	0.208000	0.150*	0.3333
O15W	1.016 (3)	0.429 (2)	0.2364 (6)	0.049 (11)	0.1667
H15A	1.061502	0.380200	0.224600	0.059*	0.1667
H15B	1.070621	0.527167	0.227399	0.059*	0.1667

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Rb1	0.0532 (7)	0.0532 (7)	0.0429 (9)	0.0266 (3)	0.000	0.000
Rb2	0.0362 (4)	0.0362 (4)	0.0409 (6)	0.01810 (19)	0.000	0.000
Rb3	0.0735 (9)	0.0735 (9)	0.0563 (12)	0.0368 (5)	0.000	0.000
Rb4	0.0662 (16)	0.0396 (11)	0.0530 (15)	0.0297 (11)	0.0216 (12)	0.0073 (13)
Rb5	0.083 (2)	0.080 (2)	0.0433 (15)	0.057 (2)	0.0063 (15)	0.0102 (15)
Rb6	0.078 (3)	0.095 (3)	0.062 (2)	0.0388 (14)	0.000	0.045 (2)
Fe1	0.0242 (5)	0.0253 (5)	0.0431 (5)	0.0131 (4)	−0.0042 (4)	−0.0013 (4)
S1	0.0347 (9)	0.0315 (8)	0.0292 (7)	0.0182 (7)	−0.0012 (6)	0.0011 (6)
S2	0.0614 (12)	0.0320 (9)	0.0273 (8)	0.0274 (9)	−0.0009 (8)	0.0023 (7)
O1	0.043 (3)	0.032 (3)	0.049 (3)	0.017 (2)	0.007 (2)	−0.008 (2)
O2	0.100 (5)	0.081 (5)	0.038 (3)	0.052 (4)	0.015 (3)	0.018 (3)
O3	0.039 (3)	0.051 (3)	0.060 (3)	0.028 (3)	−0.020 (2)	−0.025 (3)
O4	0.030 (2)	0.031 (2)	0.056 (3)	0.017 (2)	−0.007 (2)	−0.009 (2)
O5	0.0221 (19)	0.0221 (19)	0.028 (3)	0.0111 (10)	0.000	0.000
O6	0.060 (4)	0.034 (3)	0.044 (3)	0.028 (3)	0.001 (2)	0.003 (2)
O7	0.060 (4)	0.042 (3)	0.061 (3)	0.014 (3)	−0.029 (3)	0.013 (3)
O8	0.044 (3)	0.032 (3)	0.050 (3)	0.020 (2)	0.002 (2)	0.009 (2)
O9	0.153 (7)	0.086 (5)	0.037 (3)	0.083 (5)	0.005 (4)	−0.010 (3)
O10W	0.044 (3)	0.055 (4)	0.097 (5)	0.033 (3)	−0.024 (3)	−0.025 (4)
O11W	0.067 (4)	0.067 (4)	0.040 (5)	0.033 (2)	0.000	0.000
O12W	0.060 (4)	0.060 (4)	0.109 (9)	0.030 (2)	0.000	0.000
O13W	0.064 (10)	0.017 (6)	0.019 (7)	0.013 (6)	0.004 (6)	−0.005 (6)
O14W	0.132 (16)	0.073 (12)	0.095 (12)	−0.005 (13)	0.052 (13)	−0.051 (11)
O15W	0.08 (3)	0.016 (16)	0.034 (18)	0.012 (17)	−0.038 (18)	0.003 (13)

Geometric parameters (Å, º)

Rb1—O2	2.847 (6)	Rb5—O6^xv	2.862 (6)
Rb1—O2^i	2.847 (6)	Rb5—O9^x	2.964 (9)
Rb1—O2^ii	2.847 (6)	Rb5—O9	3.049 (7)
Rb1—O2^iii	2.847 (6)	Rb5—O7^xi	3.113 (6)
Rb1—O2^iv	2.847 (6)	Rb5—Rb5^xi	3.379 (7)
Rb1—O2^v	2.847 (6)	Rb5—S2^x	3.877 (4)
Rb1—S1^i	3.9035 (16)	Rb5—S2^xv	3.897 (4)
Rb1—S1^ii	3.9035 (16)	Rb5—S2^xi	3.911 (5)
Rb1—S1^iii	3.9035 (16)	Rb5—S2	3.978 (3)
Rb1—S1^iv	3.9035 (16)	Rb5—Rb5^viii	4.455 (6)
Rb1—S1^v	3.9035 (16)	Rb5—Rb5^xiv	4.455 (6)
Rb1—S1	3.9036 (16)	Rb6—O14W^xv	2.898 (19)
Rb2—O1	2.900 (5)	Rb6—O14W	2.898 (19)
Rb2—O1^vi	2.900 (5)	Rb6—O9	2.944 (7)
Rb2—O1^vii	2.900 (5)	Rb6—O9^xv	2.945 (7)
Rb2—O8^vi	3.039 (5)	Rb6—O6	3.080 (5)
Rb2—O8^vii	3.039 (5)	Rb6—O6^xv	3.080 (5)
Rb2—O8	3.039 (5)	Rb6—Rb6^vii	3.455 (8)
Rb2—O6	3.141 (5)	Rb6—Rb6^vi	3.455 (8)
Rb2—O6^vi	3.141 (5)	Rb6—O9^x	3.521 (8)
Rb2—O6^vii	3.141 (5)	Rb6—O9^vi	3.521 (8)
Rb2—O10W^iv	3.547 (6)	Rb6—S2	3.5687 (17)
Rb2—O10W^viii	3.547 (6)	Rb6—S2^xv	3.5687 (17)
Rb2—O10W^ix	3.547 (6)	Fe1—O5	1.9184 (9)
Rb3—O9	2.881 (6)	Fe1—O4	1.967 (5)
Rb3—O9^x	2.881 (6)	Fe1—O8^ii	1.988 (5)
Rb3—O9^xi	2.881 (6)	Fe1—O7	2.013 (5)
Rb3—O9^xii	2.881 (6)	Fe1—O3^ii	2.031 (5)
Rb3—O9^iv	2.881 (6)	Fe1—O10W	2.091 (6)
Rb3—O9^ii	2.881 (6)	S1—O1	1.446 (5)
Rb3—Rb5^ii	3.873 (3)	S1—O2	1.454 (6)
Rb3—Rb5^x	3.873 (3)	S1—O3	1.477 (5)
Rb3—Rb5^xii	3.873 (3)	S1—O4	1.490 (5)
Rb3—Rb5^iv	3.873 (3)	S2—O9	1.433 (6)
Rb3—Rb5^xi	3.873 (3)	S2—O6	1.450 (5)
Rb3—Rb5	3.873 (3)	S2—O7	1.483 (6)
Rb4—O1	2.861 (5)	S2—O8	1.497 (5)
Rb4—O11W	2.906 (5)	O10W—H10A	0.90 (2)
Rb4—O3^vi	2.926 (5)	O10W—H10B	0.90 (2)
Rb4—O2^xiii	2.964 (7)	O11W—H11A	0.90 (2)
Rb4—O2^viii	3.123 (9)	O11W—H11B	0.91 (2)
Rb4—O12W	3.224 (9)	O11W—H11B^viii	0.91 (2)
Rb4—O2	3.376 (7)	O11W—H11B^xiv	0.91 (2)
Rb4—O11W^xiii	3.546 (4)	O12W—H12A	0.9667 (17)
Rb4—O4^viii	3.554 (6)	O12W—H12B	0.924 (4)
Rb4—S1	3.589 (3)	O12W—H12A^xiv	0.9667 (17)
Rb4—O10W^viii	3.600 (8)	O13W—H13A	0.92 (2)
Rb4—S1^vi	3.778 (3)	O13W—H13B	0.91 (2)
Rb4—H12B	2.835 (3)	O14W—H14A	0.927 (17)
Rb4—H11B^viii	2.6 (2)	O14W—H14B	0.918 (14)
Rb4—H11B^xiv	2.6 (2)	O15W—H15A	0.917 (19)
Rb4—H12A^xiv	2.683 (3)	O15W—H15B	0.900 (18)
O2—Rb1—O2^i	81.76 (16)	O9^x—Rb5—S2^x	18.75 (12)
O2—Rb1—O2^ii	98.24 (16)	O9—Rb5—S2^x	82.89 (15)
O2^i—Rb1—O2^ii	180.0	O7^xi—Rb5—S2^x	61.00 (12)
O2—Rb1—O2^iii	81.76 (16)	Rb5^xi—Rb5—S2^x	123.81 (8)
O2^i—Rb1—O2^iii	98.24 (16)	Rb3—Rb5—S2^x	61.70 (5)
O2^ii—Rb1—O2^iii	81.76 (16)	O6^xv—Rb5—S2^xv	17.49 (10)
O2—Rb1—O2^iv	98.24 (16)	O9^x—Rb5—S2^xv	105.87 (16)
O2^i—Rb1—O2^iv	81.76 (16)	O9—Rb5—S2^xv	132.7 (2)
O2^ii—Rb1—O2^iv	98.24 (16)	O7^xi—Rb5—S2^xv	101.85 (15)
O2^iii—Rb1—O2^iv	180.00 (19)	Rb5^xi—Rb5—S2^xv	142.06 (6)
O2—Rb1—O2^v	180.0	Rb3—Rb5—S2^xv	153.13 (9)
O2^i—Rb1—O2^v	98.24 (16)	S2^x—Rb5—S2^xv	91.51 (8)
O2^ii—Rb1—O2^v	81.76 (16)	O6^xv—Rb5—S2^xi	103.62 (13)
O2^iii—Rb1—O2^v	98.24 (16)	O9^x—Rb5—S2^xi	80.86 (15)
O2^iv—Rb1—O2^v	81.76 (16)	O9—Rb5—S2^xi	107.05 (16)
O2—Rb1—S1^i	97.45 (16)	O7^xi—Rb5—S2^xi	20.64 (11)
O2^i—Rb1—S1^i	17.24 (13)	Rb5^xi—Rb5—S2^xi	65.67 (13)
O2^ii—Rb1—S1^i	162.76 (13)	Rb3—Rb5—S2^xi	61.40 (6)
O2^iii—Rb1—S1^i	93.49 (13)	S2^x—Rb5—S2^xi	76.39 (8)
O2^iv—Rb1—S1^i	86.51 (13)	S2^xv—Rb5—S2^xi	117.10 (9)
O2^v—Rb1—S1^i	82.55 (16)	O6^xv—Rb5—S2	140.11 (17)
O2—Rb1—S1^ii	82.55 (16)	O9^x—Rb5—S2	82.18 (13)
O2^i—Rb1—S1^ii	162.76 (13)	O9—Rb5—S2	18.03 (13)
O2^ii—Rb1—S1^ii	17.24 (13)	O7^xi—Rb5—S2	128.03 (16)
O2^iii—Rb1—S1^ii	86.51 (13)	Rb5^xi—Rb5—S2	63.61 (9)
O2^iv—Rb1—S1^ii	93.49 (13)	Rb3—Rb5—S2	60.81 (5)
O2^v—Rb1—S1^ii	97.45 (16)	S2^x—Rb5—S2	100.58 (8)
S1^i—Rb1—S1^ii	180.0	S2^xv—Rb5—S2	128.31 (11)
O2—Rb1—S1^iii	86.51 (13)	S2^xi—Rb5—S2	114.59 (9)
O2^i—Rb1—S1^iii	82.55 (15)	O6^xv—Rb5—Rb5^viii	68.19 (13)
O2^ii—Rb1—S1^iii	97.45 (15)	O9^x—Rb5—Rb5^viii	161.22 (18)
O2^iii—Rb1—S1^iii	17.24 (13)	O9—Rb5—Rb5^viii	127.14 (13)
O2^iv—Rb1—S1^iii	162.76 (13)	O7^xi—Rb5—Rb5^viii	110.20 (15)
O2^v—Rb1—S1^iii	93.49 (13)	Rb5^xi—Rb5—Rb5^viii	86.94 (8)
S1^i—Rb1—S1^iii	76.42 (4)	Rb3—Rb5—Rb5^viii	151.01 (12)
S1^ii—Rb1—S1^iii	103.58 (4)	S2^x—Rb5—Rb5^viii	144.77 (8)
O2—Rb1—S1^iv	93.49 (13)	S2^xv—Rb5—Rb5^viii	55.35 (8)
O2^i—Rb1—S1^iv	97.45 (15)	S2^xi—Rb5—Rb5^viii	106.30 (9)
O2^ii—Rb1—S1^iv	82.55 (15)	S2—Rb5—Rb5^viii	109.31 (5)
O2^iii—Rb1—S1^iv	162.76 (13)	O6^xv—Rb5—Rb5^xiv	108.95 (12)
O2^iv—Rb1—S1^iv	17.24 (13)	O9^x—Rb5—Rb5^xiv	133.7 (2)
O2^v—Rb1—S1^iv	86.51 (13)	O9—Rb5—Rb5^xiv	112.15 (19)
S1^i—Rb1—S1^iv	103.58 (4)	O7^xi—Rb5—Rb5^xiv	71.08 (15)
S1^ii—Rb1—S1^iv	76.42 (4)	Rb5^xi—Rb5—Rb5^xiv	40.94 (13)
S1^iii—Rb1—S1^iv	180.00 (3)	Rb3—Rb5—Rb5^xiv	94.02 (14)
O2—Rb1—S1^v	162.76 (13)	S2^x—Rb5—Rb5^xiv	131.35 (13)
O2^i—Rb1—S1^v	93.49 (13)	S2^xv—Rb5—Rb5^xiv	106.53 (7)
O2^ii—Rb1—S1^v	86.51 (13)	S2^xi—Rb5—Rb5^xiv	55.07 (10)
O2^iii—Rb1—S1^v	82.55 (15)	S2—Rb5—Rb5^xiv	102.20 (8)
O2^iv—Rb1—S1^v	97.45 (15)	Rb5^viii—Rb5—Rb5^xiv	60.0
O2^v—Rb1—S1^v	17.24 (13)	O14W^xv—Rb6—O14W	63.6 (6)
S1^i—Rb1—S1^v	76.42 (4)	O14W^xv—Rb6—O9	94.4 (5)
S1^ii—Rb1—S1^v	103.58 (4)	O14W—Rb6—O9	82.7 (5)
S1^iii—Rb1—S1^v	76.42 (4)	O9—Rb6—O9^xv	176.6 (4)
S1^iv—Rb1—S1^v	103.58 (4)	O14W^xv—Rb6—O6	63.9 (5)
O2—Rb1—S1	17.25 (13)	O14W—Rb6—O6	99.1 (5)
O2^i—Rb1—S1	86.51 (13)	O9—Rb6—O6	46.70 (14)
O2^ii—Rb1—S1	93.49 (13)	O9^xv—Rb6—O6	132.54 (15)
O2^iii—Rb1—S1	97.45 (15)	O14W^xv—Rb6—O6^xv	99.1 (5)
O2^iv—Rb1—S1	82.55 (15)	O14W—Rb6—O6^xv	63.8 (5)
O2^v—Rb1—S1	162.76 (13)	O9—Rb6—O6^xv	132.54 (15)
S1^i—Rb1—S1	103.58 (4)	O9^xv—Rb6—O6^xv	46.70 (14)
S1^ii—Rb1—S1	76.42 (4)	O6—Rb6—O6^xv	160.9 (3)
S1^iii—Rb1—S1	103.58 (4)	O14W^xv—Rb6—Rb6^vii	155.8 (5)
S1^iv—Rb1—S1	76.42 (4)	O14W—Rb6—Rb6^vii	124.0 (3)
S1^v—Rb1—S1	180.0	O9—Rb6—Rb6^vii	66.19 (19)
O1—Rb2—O1^vi	72.48 (16)	O9^xv—Rb6—Rb6^vii	117.05 (19)
O1—Rb2—O1^vii	72.48 (16)	O6—Rb6—Rb6^vii	91.93 (13)
O1^vi—Rb2—O1^vii	72.48 (16)	O6^xv—Rb6—Rb6^vii	104.69 (13)
O1—Rb2—O8^vi	97.10 (14)	O9—Rb6—Rb6^vi	117.05 (19)
O1^vi—Rb2—O8^vi	72.94 (13)	O9^xv—Rb6—Rb6^vi	66.19 (19)
O1^vii—Rb2—O8^vi	145.42 (14)	O6—Rb6—Rb6^vi	104.69 (13)
O1—Rb2—O8^vii	145.42 (14)	O6^xv—Rb6—Rb6^vi	91.93 (13)
O1^vi—Rb2—O8^vii	97.10 (14)	O9—Rb6—O9^x	58.55 (19)
O1^vii—Rb2—O8^vii	72.93 (13)	O9^xv—Rb6—O9^x	122.4 (2)
O8^vi—Rb2—O8^vii	111.51 (8)	O6—Rb6—O9^x	105.05 (13)
O1—Rb2—O8	72.94 (13)	O6^xv—Rb6—O9^x	79.63 (14)
O1^vi—Rb2—O8	145.42 (15)	O14W^xv—Rb6—O9^vi	74.3 (3)
O1^vii—Rb2—O8	97.10 (14)	O14W—Rb6—O9^vi	132.8 (4)
O8^vi—Rb2—O8	111.51 (8)	O9—Rb6—O9^vi	122.4 (2)
O8^vii—Rb2—O8	111.51 (8)	O9^xv—Rb6—O9^vi	58.56 (19)
O1—Rb2—O6	81.56 (14)	O6—Rb6—O9^vi	79.63 (14)
O1^vi—Rb2—O6	128.38 (13)	O6^xv—Rb6—O9^vi	105.06 (13)
O1^vii—Rb2—O6	139.51 (13)	Rb6^vii—Rb6—O9^vi	103.14 (13)
O8^vi—Rb2—O6	66.90 (14)	Rb6^vi—Rb6—O9^vi	49.92 (13)
O8^vii—Rb2—O6	126.81 (13)	O9^x—Rb6—O9^vi	152.2 (3)
O8—Rb2—O6	44.72 (13)	O14W^xv—Rb6—S2	78.3 (5)
O1—Rb2—O6^vi	139.51 (13)	O14W—Rb6—S2	90.1 (5)
O1^vi—Rb2—O6^vi	81.56 (14)	O9—Rb6—S2	22.95 (11)
O1^vii—Rb2—O6^vi	128.38 (13)	O9^xv—Rb6—S2	156.04 (14)
O8^vi—Rb2—O6^vi	44.72 (13)	O6—Rb6—S2	23.77 (9)
O8^vii—Rb2—O6^vi	66.90 (13)	O6^xv—Rb6—S2	151.15 (14)
O8—Rb2—O6^vi	126.81 (13)	Rb6^vii—Rb6—S2	78.78 (8)
O6—Rb2—O6^vi	91.39 (13)	Rb6^vi—Rb6—S2	113.55 (8)
O1—Rb2—O6^vii	128.38 (13)	O9^x—Rb6—S2	81.46 (10)
O1^vi—Rb2—O6^vii	139.51 (13)	O9^vi—Rb6—S2	101.85 (11)
O1^vii—Rb2—O6^vii	81.56 (14)	O9—Rb6—S2^xv	156.04 (14)
O8^vi—Rb2—O6^vii	126.81 (13)	O9^xv—Rb6—S2^xv	22.95 (11)
O8^vii—Rb2—O6^vii	44.72 (13)	O6—Rb6—S2^xv	151.15 (13)
O8—Rb2—O6^vii	66.90 (13)	O6^xv—Rb6—S2^xv	23.77 (9)
O6—Rb2—O6^vii	91.39 (13)	O9^x—Rb6—S2^xv	101.85 (11)
O6^vi—Rb2—O6^vii	91.39 (13)	O9^vi—Rb6—S2^xv	81.46 (10)
O1—Rb2—O10W^iv	81.69 (14)	S2—Rb6—S2^xv	166.40 (17)
O1^vi—Rb2—O10W^iv	125.87 (15)	O5—Fe1—O4	97.59 (18)
O1^vii—Rb2—O10W^iv	54.43 (15)	O5—Fe1—O8^ii	97.1 (2)
O8^vi—Rb2—O10W^iv	158.77 (15)	O4—Fe1—O8^ii	165.3 (2)
O8^vii—Rb2—O10W^iv	78.33 (14)	O5—Fe1—O7	93.2 (3)
O8—Rb2—O10W^iv	47.73 (14)	O4—Fe1—O7	90.9 (2)
O6—Rb2—O10W^iv	92.04 (13)	O8^ii—Fe1—O7	89.4 (2)
O6^vi—Rb2—O10W^iv	138.62 (14)	O5—Fe1—O3^ii	93.2 (2)
O6^vii—Rb2—O10W^iv	47.32 (14)	O4—Fe1—O3^ii	88.3 (2)
O1—Rb2—O10W^viii	54.43 (15)	O8^ii—Fe1—O3^ii	89.8 (2)
O1^vi—Rb2—O10W^viii	81.69 (14)	O7—Fe1—O3^ii	173.6 (2)
O1^vii—Rb2—O10W^viii	125.88 (15)	O5—Fe1—O10W	178.9 (3)
O8^vi—Rb2—O10W^viii	47.73 (14)	O4—Fe1—O10W	82.3 (2)
O8^vii—Rb2—O10W^viii	158.77 (15)	O8^ii—Fe1—O10W	83.0 (2)
O8—Rb2—O10W^viii	78.33 (14)	O7—Fe1—O10W	88.0 (3)
O6—Rb2—O10W^viii	47.32 (14)	O3^ii—Fe1—O10W	85.7 (3)
O6^vi—Rb2—O10W^viii	92.04 (13)	O5—Fe1—Rb4^xiv	119.6 (2)
O6^vii—Rb2—O10W^viii	138.62 (14)	O4—Fe1—Rb4^xiv	57.93 (15)
O10W^iv—Rb2—O10W^viii	119.60 (3)	O8^ii—Fe1—Rb4^xiv	113.01 (15)
O1—Rb2—O10W^ix	125.88 (15)	O7—Fe1—Rb4^xiv	135.6 (2)
O1^vi—Rb2—O10W^ix	54.43 (16)	O3^ii—Fe1—Rb4^xiv	39.74 (14)
O1^vii—Rb2—O10W^ix	81.69 (14)	O10W—Fe1—Rb4^xiv	59.4 (2)
O8^vi—Rb2—O10W^ix	78.33 (14)	O1—S1—O2	111.6 (4)
O8^vii—Rb2—O10W^ix	47.73 (14)	O1—S1—O3	110.0 (3)
O8—Rb2—O10W^ix	158.77 (15)	O2—S1—O3	109.8 (4)
O6—Rb2—O10W^ix	138.62 (14)	O1—S1—O4	108.2 (3)
O6^vi—Rb2—O10W^ix	47.32 (14)	O2—S1—O4	108.9 (4)
O6^vii—Rb2—O10W^ix	92.04 (13)	O3—S1—O4	108.2 (3)
O10W^iv—Rb2—O10W^ix	119.60 (3)	O1—S1—Rb4	49.2 (2)
O10W^viii—Rb2—O10W^ix	119.59 (3)	O2—S1—Rb4	69.9 (3)
O9—Rb3—O9^x	67.5 (3)	O3—S1—Rb4	150.7 (2)
O9—Rb3—O9^xi	109.4 (3)	O4—S1—Rb4	99.0 (2)
O9^x—Rb3—O9^xi	95.14 (17)	O1—S1—Rb4^vii	91.2 (2)
O9—Rb3—O9^xii	150.6 (3)	O2—S1—Rb4^vii	80.6 (3)
O9^x—Rb3—O9^xii	95.14 (17)	O3—S1—Rb4^vii	45.0 (2)
O9^xi—Rb3—O9^xii	95.14 (17)	O4—S1—Rb4^vii	152.2 (2)
O9—Rb3—O9^iv	95.14 (17)	Rb4—S1—Rb4^vii	108.76 (10)
O9^x—Rb3—O9^iv	109.4 (3)	O1—S1—Rb2	38.87 (19)
O9^xi—Rb3—O9^iv	150.6 (3)	O2—S1—Rb2	146.7 (3)
O9^xii—Rb3—O9^iv	67.5 (3)	O3—S1—Rb2	78.6 (2)
O9—Rb3—O9^ii	95.14 (17)	O4—S1—Rb2	98.0 (2)
O9^x—Rb3—O9^ii	150.6 (3)	Rb4—S1—Rb2	87.24 (6)
O9^xi—Rb3—O9^ii	67.5 (3)	Rb4^vii—S1—Rb2	84.64 (5)
O9^xii—Rb3—O9^ii	109.4 (3)	O1—S1—Rb1	138.8 (2)
O9^iv—Rb3—O9^ii	95.14 (17)	O2—S1—Rb1	35.5 (3)
O9—Rb3—Rb5^ii	143.33 (18)	O3—S1—Rb1	77.3 (2)
O9^x—Rb3—Rb5^ii	133.97 (13)	O4—S1—Rb1	107.4 (2)
O9^xi—Rb3—Rb5^ii	49.43 (18)	Rb4—S1—Rb1	105.12 (5)
O9^xii—Rb3—Rb5^ii	65.66 (18)	Rb4^vii—S1—Rb1	64.87 (5)
O9^iv—Rb3—Rb5^ii	101.17 (18)	Rb2—S1—Rb1	149.31 (5)
O9^ii—Rb3—Rb5^ii	51.13 (14)	O1—S1—Rb4^xiv	116.9 (2)
O9—Rb3—Rb5^x	49.43 (18)	O2—S1—Rb4^xiv	46.1 (3)
O9^x—Rb3—Rb5^x	51.13 (15)	O3—S1—Rb4^xiv	132.6 (2)
O9^xi—Rb3—Rb5^x	143.33 (18)	O4—S1—Rb4^xiv	63.8 (2)
O9^xii—Rb3—Rb5^x	101.17 (18)	Rb4—S1—Rb4^xiv	69.48 (10)
O9^iv—Rb3—Rb5^x	65.66 (18)	Rb4^vii—S1—Rb4^xiv	125.07 (9)
O9^ii—Rb3—Rb5^x	133.96 (13)	Rb2—S1—Rb4^xiv	146.36 (7)
Rb5^ii—Rb3—Rb5^x	164.91 (12)	Rb1—S1—Rb4^xiv	63.30 (5)
O9—Rb3—Rb5^xii	133.97 (13)	O9—S2—O6	112.0 (4)
O9^x—Rb3—Rb5^xii	143.33 (18)	O9—S2—O7	109.0 (4)
O9^xi—Rb3—Rb5^xii	101.17 (18)	O6—S2—O7	109.8 (4)
O9^xii—Rb3—Rb5^xii	51.13 (15)	O9—S2—O8	111.5 (4)
O9^iv—Rb3—Rb5^xii	49.43 (18)	O6—S2—O8	105.9 (3)
O9^ii—Rb3—Rb5^xii	65.66 (18)	O7—S2—O8	108.5 (3)
Rb5^ii—Rb3—Rb5^xii	51.74 (10)	O9—S2—Rb6	53.3 (3)
Rb5^x—Rb3—Rb5^xii	114.67 (3)	O6—S2—Rb6	58.9 (2)
O9—Rb3—Rb5^iv	101.17 (18)	O7—S2—Rb6	123.7 (2)
O9^x—Rb3—Rb5^iv	65.66 (18)	O8—S2—Rb6	127.8 (2)
O9^xi—Rb3—Rb5^iv	133.96 (13)	O9—S2—Rb2	118.8 (4)
O9^xii—Rb3—Rb5^iv	49.43 (18)	O6—S2—Rb2	55.4 (2)
O9^iv—Rb3—Rb5^iv	51.13 (15)	O7—S2—Rb2	132.2 (3)
O9^ii—Rb3—Rb5^iv	143.33 (18)	O8—S2—Rb2	51.7 (2)
Rb5^ii—Rb3—Rb5^iv	114.67 (3)	Rb6—S2—Rb2	89.36 (7)
Rb5^x—Rb3—Rb5^iv	51.74 (10)	O9—S2—Rb5^x	41.7 (3)
Rb5^xii—Rb3—Rb5^iv	79.57 (12)	O6—S2—Rb5^x	115.5 (2)
O9—Rb3—Rb5^xi	65.66 (18)	O7—S2—Rb5^x	132.9 (3)
O9^x—Rb3—Rb5^xi	101.17 (18)	O8—S2—Rb5^x	71.0 (2)
O9^xi—Rb3—Rb5^xi	51.13 (14)	Rb2—S2—Rb5^x	86.03 (6)
O9^xii—Rb3—Rb5^xi	143.33 (18)	O9—S2—Rb5^xv	80.3 (3)
O9^iv—Rb3—Rb5^xi	133.96 (13)	O6—S2—Rb5^xv	36.4 (2)
O9^ii—Rb3—Rb5^xi	49.43 (18)	O7—S2—Rb5^xv	105.8 (2)
Rb5^ii—Rb3—Rb5^xi	79.57 (12)	O8—S2—Rb5^xv	136.8 (2)
Rb5^x—Rb3—Rb5^xi	114.67 (3)	Rb2—S2—Rb5^xv	85.74 (6)
Rb5^xii—Rb3—Rb5^xi	114.67 (3)	Rb5^x—S2—Rb5^xv	102.99 (12)
Rb5^iv—Rb3—Rb5^xi	164.91 (12)	O9—S2—Rb5^xi	73.2 (4)
O9—Rb3—Rb5	51.13 (14)	O6—S2—Rb5^xi	95.9 (2)
O9^x—Rb3—Rb5	49.43 (18)	O7—S2—Rb5^xi	47.7 (2)
O9^xi—Rb3—Rb5	65.66 (18)	O8—S2—Rb5^xi	153.0 (2)
O9^xii—Rb3—Rb5	133.96 (13)	Rb6—S2—Rb5^xi	77.12 (9)
O9^iv—Rb3—Rb5	143.33 (18)	Rb2—S2—Rb5^xi	150.91 (7)
O9^ii—Rb3—Rb5	101.17 (18)	Rb5^x—S2—Rb5^xi	113.70 (9)
Rb5^ii—Rb3—Rb5	114.67 (3)	Rb5^xv—S2—Rb5^xi	69.57 (10)
Rb5^x—Rb3—Rb5	79.57 (12)	O9—S2—Rb3	33.1 (3)
Rb5^xii—Rb3—Rb5	164.91 (12)	O6—S2—Rb3	138.0 (2)
Rb5^iv—Rb3—Rb5	114.67 (3)	O7—S2—Rb3	79.0 (3)
Rb5^xi—Rb3—Rb5	51.74 (10)	O8—S2—Rb3	109.8 (2)
O1—Rb4—O11W	121.96 (16)	Rb6—S2—Rb3	81.65 (3)
O1—Rb4—O3^vi	74.54 (16)	Rb2—S2—Rb3	145.12 (6)
O11W—Rb4—O3^vi	152.83 (18)	Rb5^x—S2—Rb3	59.10 (5)
O1—Rb4—O2^xiii	135.0 (2)	Rb5^xv—S2—Rb3	101.69 (6)
O11W—Rb4—O2^xiii	82.0 (2)	Rb5^xi—S2—Rb3	58.83 (5)
O3^vi—Rb4—O2^xiii	101.3 (2)	O9—S2—Rb5	41.2 (3)
O1—Rb4—O2^viii	137.91 (17)	O6—S2—Rb5	79.7 (2)
O11W—Rb4—O2^viii	84.61 (15)	O7—S2—Rb5	98.4 (2)
O3^vi—Rb4—O2^viii	70.47 (17)	O8—S2—Rb5	148.1 (2)
O2^xiii—Rb4—O2^viii	75.5 (2)	Rb2—S2—Rb5	119.03 (7)
O1—Rb4—O12W	79.57 (17)	Rb5^x—S2—Rb5	78.23 (8)
O11W—Rb4—O12W	70.7 (3)	Rb5^xv—S2—Rb5	43.50 (9)
O3^vi—Rb4—O12W	93.8 (2)	Rb5^xi—S2—Rb5	50.72 (10)
O2^xiii—Rb4—O12W	144.8 (2)	Rb3—S2—Rb5	58.29 (5)
O2^viii—Rb4—O12W	80.15 (14)	S1—O1—Rb4	108.3 (3)
O1—Rb4—O2	44.30 (15)	S1—O1—Rb2	122.9 (3)
O11W—Rb4—O2	80.17 (14)	Rb4—O1—Rb2	127.07 (18)
O3^vi—Rb4—O2	118.82 (17)	S1—O2—Rb1	127.3 (4)
O2^xiii—Rb4—O2	121.03 (14)	S1—O2—Rb4^xiii	129.7 (4)
O2^viii—Rb4—O2	155.3 (2)	Rb1—O2—Rb4^xiii	90.33 (16)
O12W—Rb4—O2	76.48 (15)	S1—O2—Rb4^xiv	114.3 (4)
O1—Rb4—O11W^xiii	58.36 (17)	Rb1—O2—Rb4^xiv	87.2 (2)
O11W—Rb4—O11W^xiii	122.76 (8)	Rb4^xiii—O2—Rb4^xiv	97.38 (19)
O3^vi—Rb4—O11W^xiii	83.90 (16)	S1—O2—Rb4	86.3 (3)
O2^xiii—Rb4—O11W^xiii	76.6 (2)	Rb1—O2—Rb4	145.9 (2)
O2^viii—Rb4—O11W^xiii	137.05 (16)	Rb4^xiii—O2—Rb4	58.97 (14)
O12W—Rb4—O11W^xiii	137.00 (16)	Rb4^xiv—O2—Rb4	82.9 (2)
O2—Rb4—O11W^xiii	67.58 (15)	S1—O3—Fe1^iv	131.5 (3)
O1—Rb4—O4^viii	97.39 (15)	S1—O3—Rb4^vii	114.1 (3)
O11W—Rb4—O4^viii	104.03 (16)	Fe1^iv—O3—Rb4^vii	113.9 (2)
O3^vi—Rb4—O4^viii	49.74 (13)	S1—O4—Fe1	137.8 (3)
O2^xiii—Rb4—O4^viii	114.04 (17)	S1—O4—Rb4^xiv	94.1 (2)
O2^viii—Rb4—O4^viii	41.41 (13)	Fe1—O4—Rb4^xiv	94.09 (18)
O12W—Rb4—O4^viii	55.08 (13)	Fe1^ii—O5—Fe1^iv	119.997 (7)
O2—Rb4—O4^viii	124.75 (16)	Fe1^ii—O5—Fe1	119.994 (7)
O11W^xiii—Rb4—O4^viii	133.19 (16)	Fe1^iv—O5—Fe1	119.994 (7)
O1—Rb4—S1	22.50 (11)	S2—O6—Rb5^xv	126.1 (3)
O11W—Rb4—S1	99.50 (11)	S2—O6—Rb6	97.4 (2)
O3^vi—Rb4—S1	95.71 (14)	S2—O6—Rb2	102.3 (3)
O2^xiii—Rb4—S1	138.08 (17)	Rb5^xv—O6—Rb2	119.61 (17)
O2^viii—Rb4—S1	146.43 (14)	Rb6—O6—Rb2	111.20 (18)
O12W—Rb4—S1	70.15 (8)	S2—O7—Fe1	131.6 (3)
O2—Rb4—S1	23.86 (10)	S2—O7—Rb5^xi	111.6 (3)
O11W^xiii—Rb4—S1	67.41 (10)	Fe1—O7—Rb5^xi	116.7 (2)
O4^viii—Rb4—S1	106.25 (11)	S2—O8—Fe1^iv	136.0 (3)
O1—Rb4—O10W^viii	53.95 (15)	S2—O8—Rb2	105.6 (2)
O11W—Rb4—O10W^viii	119.6 (2)	Fe1^iv—O8—Rb2	116.5 (2)
O3^vi—Rb4—O10W^viii	49.56 (15)	S2—O9—Rb3	131.2 (4)
O2^xiii—Rb4—O10W^viii	149.73 (18)	S2—O9—Rb6	103.8 (3)
O2^viii—Rb4—O10W^viii	85.22 (15)	Rb3—O9—Rb6	116.0 (2)
O12W—Rb4—O10W^viii	48.9 (2)	S2—O9—Rb5^x	119.6 (4)
O2—Rb4—O10W^viii	85.50 (14)	Rb3—O9—Rb5^x	82.97 (18)
O11W^xiii—Rb4—O10W^viii	104.03 (19)	S2—O9—Rb5	120.8 (4)
O4^viii—Rb4—O10W^viii	43.84 (13)	Rb3—O9—Rb5	81.49 (18)
S1—Rb4—O10W^viii	63.64 (11)	Rb5^x—O9—Rb5	111.0 (2)
O1—Rb4—S1^vi	73.86 (12)	S2—O9—Rb6^vii	122.6 (4)
O11W—Rb4—S1^vi	164.07 (11)	Rb3—O9—Rb6^vii	100.54 (19)
O3^vi—Rb4—S1^vi	20.90 (11)	Rb6—O9—Rb6^vii	63.9 (2)
O2^xiii—Rb4—S1^vi	87.26 (16)	Rb5^x—O9—Rb6^vii	34.06 (14)
O2^viii—Rb4—S1^vi	81.30 (14)	Rb5—O9—Rb6^vii	85.01 (18)
O12W—Rb4—S1^vi	113.77 (19)	Fe1—O10W—Rb2^xvi	96.3 (2)
O2—Rb4—S1^vi	115.58 (15)	Fe1—O10W—Rb4^xiv	90.6 (2)
O11W^xiii—Rb4—S1^vi	65.35 (10)	Rb2^xvi—O10W—Rb4^xiv	92.36 (18)
O4^viii—Rb4—S1^vi	69.71 (9)	Fe1—O10W—H10A	125 (7)
S1—Rb4—S1^vi	96.35 (8)	Rb2^xvi—O10W—H10A	30 (6)
O10W^viii—Rb4—S1^vi	66.67 (11)	Rb4^xiv—O10W—H10A	101 (5)
O1—Rb4—H12B	68.21 (12)	Fe1—O10W—H10B	82 (7)
O11W—Rb4—H12B	86.52 (18)	Rb2^xvi—O10W—H10B	112 (6)
O3^vi—Rb4—H12B	80.09 (13)	Rb4^xiv—O10W—H10B	155 (5)
O2^xiii—Rb4—H12B	156.58 (19)	H10A—O10W—H10B	103 (4)
O2^viii—Rb4—H12B	83.21 (13)	Rb4^xiv—O11W—Rb4^viii	95.6 (2)
O12W—Rb4—H12B	15.93 (18)	Rb4^xiv—O11W—Rb4	95.6 (2)
O2—Rb4—H12B	76.54 (14)	Rb4^viii—O11W—Rb4	95.6 (2)
O11W^xiii—Rb4—H12B	126.52 (15)	Rb4^xiv—O11W—Rb4^iii	57.24 (8)
O4^viii—Rb4—H12B	49.44 (9)	Rb4^viii—O11W—Rb4^iii	89.71 (10)
S1—Rb4—H12B	63.98 (6)	Rb4—O11W—Rb4^iii	152.8 (2)
O10W^viii—Rb4—H12B	33.12 (10)	Rb4^xiv—O11W—Rb4^xvii	152.8 (2)
S1^vi—Rb4—H12B	99.10 (7)	Rb4^viii—O11W—Rb4^xvii	57.24 (8)
O1—Rb4—H11B^viii	107 (3)	Rb4—O11W—Rb4^xvii	89.71 (10)
O11W—Rb4—H11B^viii	17.8 (12)	Rb4^iii—O11W—Rb4^xvii	115.27 (10)
O3^vi—Rb4—H11B^viii	167 (2)	Rb4^xiv—O11W—Rb4^xiii	89.71 (10)
O2^xiii—Rb4—H11B^viii	87 (4)	Rb4^viii—O11W—Rb4^xiii	152.8 (2)
O2^viii—Rb4—H11B^viii	102.4 (12)	Rb4—O11W—Rb4^xiii	57.24 (8)
O12W—Rb4—H11B^viii	74 (3)	Rb4^iii—O11W—Rb4^xiii	115.27 (10)
O2—Rb4—H11B^viii	63 (2)	Rb4^xvii—O11W—Rb4^xiii	115.27 (10)
O11W^xiii—Rb4—H11B^viii	108.0 (13)	Rb4^xiv—O11W—H11A	121.18 (16)
O4^viii—Rb4—H11B^viii	117.7 (18)	Rb4^viii—O11W—H11A	121.18 (17)
S1—Rb4—H11B^viii	84 (3)	Rb4—O11W—H11A	121.19 (17)
O10W^viii—Rb4—H11B^viii	120 (4)	Rb4^iii—O11W—H11A	77.25 (14)
S1^vi—Rb4—H11B^viii	172 (3)	Rb4^xvii—O11W—H11A	77.25 (14)
H12B—Rb4—H11B^viii	88 (4)	Rb4^xiii—O11W—H11A	77.25 (15)
O1—Rb4—H11B^xiv	138.6 (9)	Rb4^xiv—O11W—H11B	61 (10)
O11W—Rb4—H11B^xiv	17.6 (14)	Rb4^viii—O11W—H11B	59 (10)
O3^vi—Rb4—H11B^xiv	138 (3)	Rb4—O11W—H11B	140 (5)
O2^xiii—Rb4—H11B^xiv	73 (3)	Rb4^iii—O11W—H11B	32 (10)
O2^viii—Rb4—H11B^xiv	68 (2)	Rb4^xvii—O11W—H11B	99 (10)
O12W—Rb4—H11B^xiv	74 (3)	Rb4^xiii—O11W—H11B	144 (10)
O2—Rb4—H11B^xiv	97.8 (14)	H11A—O11W—H11B	99 (5)
O11W^xiii—Rb4—H11B^xiv	132 (4)	Rb4^xiv—O11W—H11B^viii	59 (10)
O4^viii—Rb4—H11B^xiv	93 (4)	Rb4^viii—O11W—H11B^viii	140 (5)
S1—Rb4—H11B^xiv	116.4 (9)	Rb4—O11W—H11B^viii	61 (10)
O10W^viii—Rb4—H11B^xiv	121 (4)	Rb4^iii—O11W—H11B^viii	99 (10)
S1^vi—Rb4—H11B^xiv	146.6 (12)	Rb4^xvii—O11W—H11B^viii	144 (10)
H12B—Rb4—H11B^xiv	90 (3)	Rb4^xiii—O11W—H11B^viii	32 (10)
H11B^viii—Rb4—H11B^xiv	35.1 (9)	H11A—O11W—H11B^viii	99 (4)
O1—Rb4—H12A^xiv	66.29 (12)	H11B—O11W—H11B^viii	118 (2)
O11W—Rb4—H12A^xiv	85.52 (18)	Rb4^xiv—O11W—H11B^xiv	140 (5)
O3^vi—Rb4—H12A^xiv	82.31 (13)	Rb4^viii—O11W—H11B^xiv	61 (10)
O2^xiii—Rb4—H12A^xiv	158.7 (2)	Rb4—O11W—H11B^xiv	59 (10)
O2^viii—Rb4—H12A^xiv	86.29 (13)	Rb4^iii—O11W—H11B^xiv	144 (10)
O12W—Rb4—H12A^xiv	15.66 (17)	Rb4^xvii—O11W—H11B^xiv	32 (10)
O2—Rb4—H12A^xiv	73.25 (14)	Rb4^xiii—O11W—H11B^xiv	99 (10)
O11W^xiii—Rb4—H12A^xiv	124.65 (15)	H11A—O11W—H11B^xiv	99 (4)
O4^viii—Rb4—H12A^xiv	52.77 (9)	H11B—O11W—H11B^xiv	118 (2)
S1—Rb4—H12A^xiv	61.11 (6)	H11B^viii—O11W—H11B^xiv	118 (2)
O10W^viii—Rb4—H12A^xiv	34.44 (10)	Rb4—O12W—Rb4^xiv	83.8 (3)
S1^vi—Rb4—H12A^xiv	100.89 (7)	Rb4—O12W—Rb4^viii	83.8 (3)
H12B—Rb4—H12A^xiv	3.333 (5)	Rb4^xiv—O12W—Rb4^viii	83.8 (3)
H11B^viii—Rb4—H12A^xiv	86 (3)	Rb4—O12W—H12A	106.2 (5)
H11B^xiv—Rb4—H12A^xiv	90 (3)	Rb4^xiv—O12W—H12A	128.1 (6)
O6^xv—Rb5—O9^x	93.39 (18)	Rb4^viii—O12W—H12A	48.5 (6)
O6^xv—Rb5—O9	137.9 (2)	Rb4—O12W—H12B	57.4 (6)
O9^x—Rb5—O9	64.32 (19)	Rb4^xiv—O12W—H12B	118.9 (5)
O6^xv—Rb5—O7^xi	86.22 (17)	Rb4^viii—O12W—H12B	129.1 (5)
O9^x—Rb5—O7^xi	70.55 (18)	H12A—O12W—H12B	108.4 (5)
O9—Rb5—O7^xi	115.5 (2)	Rb4—O12W—H12A^xiv	48.5 (6)
O6^xv—Rb5—Rb5^xi	149.53 (17)	Rb4^xiv—O12W—H12A^xiv	106.2 (5)
O9^x—Rb5—Rb5^xi	111.73 (14)	Rb4^viii—O12W—H12A^xiv	128.1 (6)
O9—Rb5—Rb5^xi	71.28 (18)	H12A—O12W—H12A^xiv	118.5 (3)
O7^xi—Rb5—Rb5^xi	86.28 (18)	H12B—O12W—H12A^xiv	13.159 (12)
O6^xv—Rb5—Rb3	138.02 (14)	H13A—O13W—H13B	99 (4)
O9^x—Rb5—Rb3	47.60 (14)	Rb6—O14W—H14A	131.5 (12)
O9—Rb5—Rb3	47.38 (13)	Rb6—O14W—H14B	108.6 (13)
O7^xi—Rb5—Rb3	68.21 (14)	H14A—O14W—H14B	119.4 (19)
Rb5^xi—Rb5—Rb3	64.13 (5)	H15A—O15W—H15B	100.2 (19)
O6^xv—Rb5—S2^x	76.98 (13)
O2—S1—O1—Rb4	−33.7 (5)	Rb2—S2—O6—Rb6	113.7 (3)
O3—S1—O1—Rb4	−155.8 (3)	Rb3—S2—O6—Rb6	−22.6 (4)
O4—S1—O1—Rb4	86.1 (3)	O9—S2—O6—Rb2	−110.6 (4)
Rb4^vii—S1—O1—Rb4	−114.0 (2)	O7—S2—O6—Rb2	128.2 (3)
Rb2—S1—O1—Rb4	166.0 (5)	O8—S2—O6—Rb2	11.2 (3)
Rb1—S1—O1—Rb4	−62.4 (4)	Rb6—S2—O6—Rb2	−113.7 (3)
Rb4^xiv—S1—O1—Rb4	16.9 (3)	Rb5^x—S2—O6—Rb2	−65.0 (2)
O2—S1—O1—Rb2	160.3 (4)	Rb5^xv—S2—O6—Rb2	−141.8 (4)
O3—S1—O1—Rb2	38.2 (4)	Rb5^xi—S2—O6—Rb2	175.24 (12)
O4—S1—O1—Rb2	−79.9 (4)	Rb3—S2—O6—Rb2	−136.3 (2)
Rb4—S1—O1—Rb2	−166.0 (5)	Rb5—S2—O6—Rb2	−136.50 (18)
Rb4^vii—S1—O1—Rb2	80.0 (3)	O9—S2—O7—Fe1	135.0 (5)
Rb1—S1—O1—Rb2	131.6 (2)	O6—S2—O7—Fe1	−102.0 (5)
Rb4^xiv—S1—O1—Rb2	−149.15 (19)	O8—S2—O7—Fe1	13.4 (6)
O1—S1—O2—Rb1	−146.9 (4)	Rb6—S2—O7—Fe1	−167.1 (3)
O3—S1—O2—Rb1	−24.6 (6)	Rb2—S2—O7—Fe1	−41.2 (7)
O4—S1—O2—Rb1	93.6 (5)	Rb5^x—S2—O7—Fe1	94.3 (5)
Rb4—S1—O2—Rb1	−173.5 (6)	Rb5^xv—S2—O7—Fe1	−140.0 (4)
Rb4^vii—S1—O2—Rb1	−59.4 (4)	Rb5^xi—S2—O7—Fe1	178.4 (7)
Rb2—S1—O2—Rb1	−124.2 (4)	Rb3—S2—O7—Fe1	120.8 (5)
Rb4^xiv—S1—O2—Rb1	106.0 (6)	Rb5—S2—O7—Fe1	176.1 (5)
O1—S1—O2—Rb4^xiii	−16.9 (6)	O9—S2—O7—Rb5^xi	−43.4 (4)
O3—S1—O2—Rb4^xiii	105.3 (5)	O6—S2—O7—Rb5^xi	79.6 (4)
O4—S1—O2—Rb4^xiii	−136.4 (4)	O8—S2—O7—Rb5^xi	−165.0 (3)
Rb4—S1—O2—Rb4^xiii	−43.5 (4)	Rb2—S2—O7—Rb5^xi	140.35 (17)
Rb4^vii—S1—O2—Rb4^xiii	70.6 (4)	Rb5^x—S2—O7—Rb5^xi	−84.1 (3)
Rb2—S1—O2—Rb4^xiii	5.8 (9)	Rb5^xv—S2—O7—Rb5^xi	41.6 (3)
Rb1—S1—O2—Rb4^xiii	130.0 (9)	Rb3—S2—O7—Rb5^xi	−57.6 (2)
Rb4^xiv—S1—O2—Rb4^xiii	−124.0 (6)	Rb5—S2—O7—Rb5^xi	−2.4 (3)
O1—S1—O2—Rb4^xiv	107.1 (4)	O9—S2—O8—Fe1^iv	−87.0 (6)
O3—S1—O2—Rb4^xiv	−130.7 (3)	O6—S2—O8—Fe1^iv	150.8 (4)
O4—S1—O2—Rb4^xiv	−12.4 (4)	O7—S2—O8—Fe1^iv	33.0 (6)
Rb4—S1—O2—Rb4^xiv	80.5 (3)	Rb6—S2—O8—Fe1^iv	−146.5 (3)
Rb4^vii—S1—O2—Rb4^xiv	−165.4 (3)	Rb2—S2—O8—Fe1^iv	162.6 (6)
Rb2—S1—O2—Rb4^xiv	129.7 (4)	Rb5^x—S2—O8—Fe1^iv	−97.1 (5)
Rb1—S1—O2—Rb4^xiv	−106.0 (6)	Rb5^xv—S2—O8—Fe1^iv	174.0 (2)
O1—S1—O2—Rb4	26.6 (3)	Rb5^xi—S2—O8—Fe1^iv	8.0 (9)
O3—S1—O2—Rb4	148.8 (2)	Rb3—S2—O8—Fe1^iv	−51.7 (5)
O4—S1—O2—Rb4	−92.9 (3)	Rb5—S2—O8—Fe1^iv	−113.1 (4)
Rb4^vii—S1—O2—Rb4	114.08 (17)	O9—S2—O8—Rb2	110.4 (4)
Rb2—S1—O2—Rb4	49.2 (6)	O6—S2—O8—Rb2	−11.8 (3)
Rb1—S1—O2—Rb4	173.5 (6)	O7—S2—O8—Rb2	−129.6 (3)
Rb4^xiv—S1—O2—Rb4	−80.5 (3)	Rb6—S2—O8—Rb2	50.9 (3)
O1—S1—O3—Fe1^iv	−101.2 (5)	Rb5^x—S2—O8—Rb2	100.27 (19)
O2—S1—O3—Fe1^iv	135.6 (5)	Rb5^xv—S2—O8—Rb2	11.4 (4)
O4—S1—O3—Fe1^iv	16.9 (6)	Rb5^xi—S2—O8—Rb2	−154.6 (3)
Rb4—S1—O3—Fe1^iv	−140.5 (3)	Rb3—S2—O8—Rb2	145.74 (12)
Rb4^vii—S1—O3—Fe1^iv	−171.7 (7)	Rb5—S2—O8—Rb2	84.3 (4)
Rb2—S1—O3—Fe1^iv	−77.9 (4)	O6—S2—O9—Rb3	−147.8 (4)
Rb1—S1—O3—Fe1^iv	121.3 (5)	O7—S2—O9—Rb3	−26.1 (6)
Rb4^xiv—S1—O3—Fe1^iv	87.7 (5)	O8—S2—O9—Rb3	93.6 (6)
O1—S1—O3—Rb4^vii	70.5 (4)	Rb6—S2—O9—Rb3	−144.5 (7)
O2—S1—O3—Rb4^vii	−52.7 (4)	Rb2—S2—O9—Rb3	150.7 (4)
O4—S1—O3—Rb4^vii	−171.4 (3)	Rb5^x—S2—O9—Rb3	108.0 (6)
Rb4—S1—O3—Rb4^vii	31.2 (7)	Rb5^xv—S2—O9—Rb3	−129.7 (5)
Rb2—S1—O3—Rb4^vii	93.8 (2)	Rb5^xi—S2—O9—Rb3	−58.2 (5)
Rb1—S1—O3—Rb4^vii	−67.1 (2)	Rb5—S2—O9—Rb3	−107.0 (8)
Rb4^xiv—S1—O3—Rb4^vii	−100.6 (3)	O6—S2—O9—Rb6	−3.3 (5)
O1—S1—O4—Fe1	147.7 (4)	O7—S2—O9—Rb6	118.4 (3)
O2—S1—O4—Fe1	−90.8 (5)	O8—S2—O9—Rb6	−121.9 (3)
O3—S1—O4—Fe1	28.5 (6)	Rb2—S2—O9—Rb6	−64.8 (4)
Rb4—S1—O4—Fe1	−162.4 (4)	Rb3—S2—O9—Rb6	144.5 (7)
Rb4^vii—S1—O4—Fe1	15.4 (8)	O6—S2—O9—Rb5^x	104.1 (4)
Rb2—S1—O4—Fe1	109.1 (4)	O7—S2—O9—Rb5^x	−134.2 (4)
Rb1—S1—O4—Fe1	−53.4 (5)	O8—S2—O9—Rb5^x	−14.4 (5)
Rb4^xiv—S1—O4—Fe1	−100.7 (5)	Rb2—S2—O9—Rb5^x	42.6 (4)
O1—S1—O4—Rb4^xiv	−111.6 (2)	Rb5^xv—S2—O9—Rb5^x	122.3 (4)
O2—S1—O4—Rb4^xiv	9.9 (3)	Rb5^xi—S2—O9—Rb5^x	−166.3 (4)
O3—S1—O4—Rb4^xiv	129.2 (3)	Rb3—S2—O9—Rb5^x	−108.0 (6)
Rb4—S1—O4—Rb4^xiv	−61.75 (14)	Rb5—S2—O9—Rb5^x	144.9 (7)
Rb4^vii—S1—O4—Rb4^xiv	116.1 (4)	O6—S2—O9—Rb5	−40.8 (6)
Rb2—S1—O4—Rb4^xiv	−150.21 (9)	O7—S2—O9—Rb5	80.9 (5)
Rb1—S1—O4—Rb4^xiv	47.28 (15)	O8—S2—O9—Rb5	−159.4 (4)
O9—S2—O6—Rb5^xv	31.2 (6)	Rb2—S2—O9—Rb5	−102.3 (4)
O7—S2—O6—Rb5^xv	−90.0 (4)	Rb5^x—S2—O9—Rb5	−144.9 (7)
O8—S2—O6—Rb5^xv	153.0 (3)	Rb5^xv—S2—O9—Rb5	−22.6 (3)
Rb2—S2—O6—Rb5^xv	141.8 (4)	Rb5^xi—S2—O9—Rb5	48.8 (4)
Rb5^x—S2—O6—Rb5^xv	76.8 (4)	Rb3—S2—O9—Rb5	107.0 (8)
Rb5^xi—S2—O6—Rb5^xv	−43.0 (3)	O6—S2—O9—Rb6^vii	64.3 (5)
Rb3—S2—O6—Rb5^xv	5.5 (6)	O7—S2—O9—Rb6^vii	−174.0 (3)
Rb5—S2—O6—Rb5^xv	5.3 (3)	O8—S2—O9—Rb6^vii	−54.3 (4)
O9—S2—O6—Rb6	3.1 (5)	Rb6—S2—O9—Rb6^vii	67.6 (4)
O7—S2—O6—Rb6	−118.1 (3)	Rb2—S2—O9—Rb6^vii	2.8 (5)
O8—S2—O6—Rb6	124.9 (3)	Rb3—S2—O9—Rb6^vii	−147.9 (8)

Symmetry codes: (i) y+1, −x+y+1, −z+1; (ii) −y+1, x−y−1, z; (iii) x−y, x−1, −z+1; (iv) −x+y+2, −x+1, z; (v) −x+2, −y, −z+1; (vi) −x+y+2, −x+2, z; (vii) −y+2, x−y, z; (viii) −y+1, x−y, z; (ix) x+1, y+1, z; (x) −x+y+2, y, −z+1/2; (xi) −y+1, −x+1, −z+1/2; (xii) x, x−y−1, −z+1/2; (xiii) −x+2, −y+1, −z+1; (xiv) −x+y+1, −x+1, z; (xv) x, x−y, −z+1/2; (xvi) x−1, y−1, z; (xvii) y, −x+y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O10W—H10A···O1^xiv	0.90 (2)	2.53 (7)	3.004 (9)	114 (6)
O10W—H10A···O6^xiv	0.90 (2)	2.08 (6)	2.709 (7)	126 (6)
O10W—H10B···O7	0.90 (2)	2.21 (8)	2.850 (10)	128 (8)
O11W—H11A···O1^xiii	0.90 (2)	2.54 (2)	3.180 (8)	129 (1)
O11W—H11A···O1^xvii	0.90 (2)	2.54 (2)	3.180 (8)	129 (1)
O11W—H11A···O1^iii	0.90 (2)	2.54 (2)	3.180 (8)	129 (1)
O11W—H11B···O13W^iii	0.91 (2)	2.35 (16)	3.109 (18)	141 (20)
O13W—H13A···O11W	0.92 (2)	2.17 (13)	2.901 (18)	136 (15)
O13W—H13B···O2^xiii	0.91 (2)	1.94 (11)	2.619 (16)	130 (12)
O14W—H14A···O14W^viii	0.93 (2)	2.19 (2)	2.69 (3)	113 (1)
O14W—H14A···O14W^xiv	0.93 (2)	1.79 (2)	2.69 (3)	163 (1)
O14W—H14B···O7^xi	0.92 (1)	2.03 (1)	2.902 (15)	159 (2)
O15W—H15A···O9^x	0.92 (2)	2.04 (1)	2.93 (2)	164 (2)
O15W—H15B···O6^xv	0.90 (2)	2.24 (1)	2.84 (2)	124 (2)
O12W—H12A···O10W^xiv	0.97 (1)	2.06 (1)	2.843 (9)	137 (1)
O12W—H12B···O10W^viii	0.92 (1)	1.98 (1)	2.843 (9)	156 (1)

Symmetry codes: (iii) x−y, x−1, −z+1; (viii) −y+1, x−y, z; (x) −x+y+2, y, −z+1/2; (xi) −y+1, −x+1, −z+1/2; (xiii) −x+2, −y+1, −z+1; (xiv) −x+y+1, −x+1, z; (xv) x, x−y, −z+1/2; (xvii) y, −x+y+1, −z+1.

(III)

Crystal data

Fe3H10O30Rb5S6	F(000) = 1218
Mr = 1277.34	Dx = 2.943 Mg m^−3
Monoclinic, P21/m	Mo Kα radiation, λ = 0.71073 Å
a = 9.3673 (2) Å	Cell parameters from 9911 reflections
b = 15.9584 (4) Å	θ = 2.9–25.3°
c = 9.7171 (3) Å	µ = 10.43 mm^−1
β = 97.1001 (9)°	T = 136 K
V = 1441.44 (7) Å^3	Block, yellow
Z = 2	0.08 × 0.06 × 0.05 mm

Data collection

Bruker D8 Quest Photon 3 diffractometer	2492 reflections with I > 2σ(I)
Radiation source: Incoatec IµS	Rint = 0.067
φ and ω scans	θmax = 25.7°, θmin = 3.2°
Absorption correction: multi-scan SADABS 2014/5 (Krause et al., 2015)	h = −11→11
Tmin = 0.822, Tmax = 1.000	k = −19→19
35524 measured reflections	l = −11→11
2843 independent reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.048	Hydrogen site location: difference Fourier map
wR(F^2) = 0.106	H atoms treated by a mixture of independent and constrained refinement
S = 1.12	w = 1/[σ^2(Fo^2) + (0.0212P)^2 + 23.5013P] where P = (Fo^2 + 2Fc^2)/3
2843 reflections	(Δ/σ)max = 0.001
265 parameters	Δρmax = 1.49 e Å^−3
73 restraints	Δρmin = −1.28 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Rb1	0.75806 (12)	0.750000	0.72285 (11)	0.0211 (3)
Rb2	0.62502 (9)	0.39879 (5)	0.23957 (9)	0.0280 (2)
Rb3	1.01607 (9)	0.55654 (6)	0.29749 (11)	0.0394 (3)
Fe1	0.42807 (10)	0.64471 (6)	0.24040 (10)	0.0111 (2)
Fe2	0.73687 (14)	0.750000	0.28595 (14)	0.0083 (3)
S1	0.68747 (18)	0.58520 (11)	0.47205 (17)	0.0118 (4)
S2	0.6742 (2)	0.60560 (11)	0.04878 (18)	0.0151 (4)
S3	0.2965 (3)	0.750000	0.4722 (3)	0.0148 (5)
S4	0.2057 (3)	0.750000	0.0300 (3)	0.0191 (6)
O1	0.7607 (5)	0.6652 (3)	0.4404 (5)	0.0164 (11)
O2	0.4102 (10)	0.750000	0.5810 (10)	0.056 (3)
O3	0.7797 (6)	0.5146 (3)	0.4519 (6)	0.0235 (12)
O4	0.0692 (12)	0.7914 (7)	0.0641 (12)	0.027 (3)	0.5
O5	0.5310 (7)	0.750000	0.2591 (7)	0.0107 (14)
O6	0.1559 (8)	0.750000	0.5229 (7)	0.0236 (18)
O7	0.6568 (7)	0.6395 (4)	−0.0871 (6)	0.0323 (15)
O8	0.7641 (6)	0.6601 (4)	0.1489 (6)	0.0251 (13)
O9	0.6523 (7)	0.5904 (3)	0.6117 (6)	0.0334 (15)
O10	0.1966 (10)	0.750000	−0.1149 (9)	0.046 (3)
O11	0.5539 (6)	0.5780 (4)	0.3764 (7)	0.0390 (17)
O12	0.3033 (7)	0.6758 (4)	0.3847 (7)	0.0425 (18)
O13	0.7100 (13)	0.5167 (8)	0.0607 (13)	0.014 (2)	0.5
O14	0.5160 (9)	0.6114 (7)	0.0719 (10)	0.0144 (19)	0.5
O15	0.2469 (11)	0.6816 (6)	0.1249 (9)	0.0161 (18)	0.5
O16W	0.0333 (12)	0.8638 (6)	0.7128 (9)	0.034 (3)	0.5
H16A	0.054745	0.826724	0.783825	0.040*	0.5
H16B	0.059582	0.819148	0.649795	0.040*	0.5
O13B	0.7717 (13)	0.5319 (9)	0.0392 (14)	0.018 (3)	0.5
O14B	0.5541 (10)	0.5798 (7)	0.1237 (10)	0.0161 (19)	0.5
O15B	0.3148 (10)	0.6803 (6)	0.0567 (10)	0.0157 (18)	0.5
O26W	−0.0347 (18)	0.9031 (10)	0.8478 (17)	0.073 (4)	0.5
H26A	0.014745	0.856724	0.803825	0.087*	0.5
H26B	0.006609	0.945300	0.919800	0.087*	0.5
O17W	0.3031 (5)	0.5375 (3)	0.2147 (5)	0.0136 (10)
H17A	0.295 (9)	0.518 (4)	0.128 (3)	0.02 (2)*
H17B	0.317 (11)	0.491 (3)	0.267 (7)	0.05 (3)*
O18W	0.9600 (7)	0.750000	0.3010 (7)	0.0163 (16)
H18A	1.036 (6)	0.750000	0.367 (6)	0.020*
H18B	1.006 (9)	0.750000	0.225 (5)	0.020*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Rb1	0.0315 (6)	0.0179 (5)	0.0152 (5)	0.000	0.0080 (4)	0.000
Rb2	0.0246 (4)	0.0281 (4)	0.0318 (5)	−0.0072 (3)	0.0051 (3)	−0.0109 (4)
Rb3	0.0203 (4)	0.0364 (5)	0.0648 (7)	0.0086 (4)	0.0177 (4)	0.0162 (5)
Fe1	0.0124 (5)	0.0123 (5)	0.0083 (5)	−0.0031 (4)	0.0000 (4)	0.0007 (4)
Fe2	0.0084 (7)	0.0107 (7)	0.0059 (6)	0.000	0.0008 (5)	0.000
S1	0.0139 (8)	0.0111 (8)	0.0097 (8)	−0.0004 (7)	−0.0008 (6)	0.0020 (7)
S2	0.0243 (9)	0.0127 (9)	0.0082 (8)	0.0010 (8)	0.0012 (7)	−0.0021 (7)
S3	0.0128 (12)	0.0242 (14)	0.0079 (12)	0.000	0.0028 (9)	0.000
S4	0.0128 (12)	0.0350 (16)	0.0093 (12)	0.000	0.0004 (10)	0.000
O1	0.013 (2)	0.020 (3)	0.014 (3)	−0.004 (2)	−0.004 (2)	0.007 (2)
O2	0.030 (5)	0.114 (8)	0.024 (5)	0.000	0.000 (4)	0.000
O3	0.024 (3)	0.019 (3)	0.030 (3)	0.004 (2)	0.012 (2)	0.006 (2)
O4	0.026 (6)	0.030 (6)	0.028 (6)	0.008 (5)	0.012 (5)	0.007 (5)
O5	0.009 (3)	0.012 (3)	0.011 (3)	0.000	0.000 (3)	0.000
O6	0.016 (4)	0.044 (5)	0.012 (4)	0.000	0.006 (3)	0.000
O7	0.058 (4)	0.022 (3)	0.014 (3)	−0.009 (3)	−0.007 (3)	0.007 (2)
O8	0.019 (3)	0.029 (3)	0.025 (3)	0.011 (2)	−0.007 (2)	−0.019 (3)
O9	0.070 (5)	0.015 (3)	0.020 (3)	−0.007 (3)	0.027 (3)	0.000 (2)
O10	0.035 (5)	0.087 (7)	0.017 (4)	0.000	−0.002 (4)	0.000
O11	0.031 (3)	0.018 (3)	0.058 (4)	−0.008 (3)	−0.032 (3)	0.016 (3)
O12	0.045 (4)	0.027 (3)	0.066 (4)	−0.016 (3)	0.047 (3)	−0.020 (3)
O13	0.015 (7)	0.011 (6)	0.016 (5)	−0.005 (5)	−0.002 (5)	−0.005 (4)
O14	0.019 (3)	0.015 (3)	0.009 (3)	−0.006 (3)	0.005 (3)	0.000 (3)
O15	0.017 (4)	0.021 (4)	0.009 (4)	−0.005 (4)	−0.003 (3)	0.007 (4)
O16W	0.023 (5)	0.026 (5)	0.049 (6)	−0.005 (4)	−0.009 (5)	0.010 (5)
O13B	0.014 (7)	0.019 (6)	0.020 (6)	−0.001 (6)	−0.007 (5)	−0.010 (5)
O14B	0.022 (3)	0.015 (3)	0.013 (3)	−0.004 (3)	0.006 (3)	0.000 (3)
O15B	0.019 (4)	0.020 (4)	0.007 (4)	−0.005 (4)	−0.005 (3)	0.007 (4)
O26W	0.057 (8)	0.061 (8)	0.096 (9)	0.003 (7)	−0.011 (7)	0.031 (8)
O17W	0.014 (2)	0.012 (3)	0.015 (3)	−0.002 (2)	0.003 (2)	−0.002 (2)
O18W	0.006 (3)	0.029 (4)	0.013 (4)	0.000	0.001 (3)	0.000

Geometric parameters (Å, º)

Rb1—O7^i	2.802 (6)	Fe1—O12	1.996 (6)
Rb1—O7^ii	2.802 (6)	Fe1—O15	2.004 (9)
Rb1—O9^iii	2.893 (6)	Fe1—O14B	2.021 (10)
Rb1—O9	2.893 (6)	Fe1—O15B	2.041 (9)
Rb1—O1^iii	3.063 (5)	Fe1—O17W	2.070 (5)
Rb1—O1	3.063 (5)	Fe2—O5	1.914 (7)
Rb1—O16W^iv	3.164 (11)	Fe2—O8^iii	1.995 (5)
Rb1—O16W^v	3.164 (11)	Fe2—O8	1.995 (5)
Rb1—O26W^iv	3.260 (14)	Fe2—O1	2.013 (5)
Rb1—O26W^v	3.260 (14)	Fe2—O1^iii	2.013 (5)
Rb1—O2	3.377 (10)	Fe2—O18W	2.077 (7)
Rb1—S1^iii	3.5909 (19)	S1—O9	1.438 (5)
Rb2—O13	2.746 (12)	S1—O3	1.447 (6)
Rb2—O7^vi	2.928 (6)	S1—O11	1.468 (6)
Rb2—O2^vii	2.988 (6)	S1—O1	1.499 (5)
Rb2—O3	3.006 (6)	S2—O7	1.418 (6)
Rb2—O9^vii	3.129 (6)	S2—O13	1.459 (13)
Rb2—O14B	3.142 (11)	S2—O14B	1.472 (8)
Rb2—O14^vi	3.154 (10)	S2—O8	1.487 (5)
Rb2—O10^vi	3.225 (6)	S2—O13B	1.499 (13)
Rb2—O16W^viii	3.226 (11)	S2—O14	1.529 (8)
Rb2—O15B^vi	3.256 (10)	S3—O2	1.406 (10)
Rb2—O11	3.257 (7)	S3—O6	1.462 (8)
Rb2—O13B	3.295 (14)	S3—O12	1.464 (6)
Rb2—H17B	3.28 (9)	S3—O12^iii	1.464 (6)
Rb3—O26W^viii	2.843 (16)	S4—O10	1.399 (9)
Rb3—O3	2.902 (5)	S4—O15^iii	1.451 (8)
Rb3—O17W^iv	2.916 (5)	S4—O15	1.451 (8)
Rb3—O8	3.090 (5)	S4—O15B^iii	1.511 (8)
Rb3—O16W^viii	3.111 (9)	S4—O15B	1.511 (8)
Rb3—O3^ix	3.119 (6)	S4—O4^iii	1.512 (11)
Rb3—O18W	3.1326 (15)	S4—O4	1.512 (11)
Rb3—O13B	3.205 (13)	O4—O4^iii	1.32 (2)
Rb3—O12^iv	3.319 (6)	O4—O15^iii	1.750 (15)
Rb3—O1	3.388 (5)	O16W—H16A	0.912 (5)
Rb3—O4^v	3.400 (11)	O16W—H16B	0.990 (11)
Rb3—O13	3.505 (13)	O26W—H26A	0.997 (17)
Rb3—H18A	3.162 (11)	O26W—H26B	1.013 (14)
Rb3—H18B	3.165 (12)	O17W—H17A	0.89 (2)
Fe1—O5	1.934 (3)	O17W—H17B	0.90 (2)
Fe1—O11	1.971 (5)	O18W—H18A	0.90 (2)
Fe1—O14	1.993 (9)	O18W—H18B	0.90 (2)
O7^i—Rb1—O7^ii	78.0 (3)	O11—Fe1—O17W	85.2 (2)
O7^i—Rb1—O9^iii	64.13 (16)	O14—Fe1—O17W	88.0 (3)
O7^ii—Rb1—O9^iii	132.21 (18)	O12—Fe1—O17W	85.3 (2)
O7^i—Rb1—O9	132.21 (18)	O15—Fe1—O17W	75.4 (3)
O7^ii—Rb1—O9	64.13 (16)	O14B—Fe1—O17W	82.5 (3)
O9^iii—Rb1—O9	123.4 (3)	O15B—Fe1—O17W	84.2 (3)
O7^i—Rb1—O1^iii	110.68 (15)	O5—Fe1—Rb3^x	137.09 (17)
O7^ii—Rb1—O1^iii	155.43 (16)	O11—Fe1—Rb3^x	102.32 (19)
O9^iii—Rb1—O1^iii	46.91 (14)	O14—Fe1—Rb3^x	119.9 (3)
O9—Rb1—O1^iii	95.45 (14)	O12—Fe1—Rb3^x	50.53 (18)
O7^i—Rb1—O1	155.43 (15)	O15—Fe1—Rb3^x	56.3 (3)
O7^ii—Rb1—O1	110.68 (15)	O17W—Fe1—Rb3^x	39.24 (14)
O9^iii—Rb1—O1	95.45 (14)	O5—Fe2—O8^iii	96.8 (2)
O9—Rb1—O1	46.91 (14)	O5—Fe2—O8	96.8 (2)
O1^iii—Rb1—O1	52.46 (18)	O8^iii—Fe2—O8	91.9 (4)
O7^i—Rb1—O16W^iv	90.1 (2)	O5—Fe2—O1	96.8 (2)
O7^ii—Rb1—O16W^iv	136.45 (17)	O8^iii—Fe2—O1	165.9 (2)
O9^iii—Rb1—O16W^iv	74.11 (19)	O8—Fe2—O1	90.2 (2)
O9—Rb1—O16W^iv	137.4 (2)	O5—Fe2—O1^iii	96.8 (2)
O1^iii—Rb1—O16W^iv	67.79 (15)	O8^iii—Fe2—O1^iii	90.2 (2)
O1—Rb1—O16W^iv	97.4 (2)	O8—Fe2—O1^iii	165.9 (2)
O7^i—Rb1—O16W^v	136.45 (17)	O1—Fe2—O1^iii	84.5 (3)
O7^ii—Rb1—O16W^v	90.1 (2)	O5—Fe2—O18W	176.2 (3)
O9^iii—Rb1—O16W^v	137.4 (2)	O8^iii—Fe2—O18W	80.6 (2)
O9—Rb1—O16W^v	74.11 (19)	O8—Fe2—O18W	80.6 (2)
O1^iii—Rb1—O16W^v	97.4 (2)	O1—Fe2—O18W	86.0 (2)
O1—Rb1—O16W^v	67.79 (15)	O1^iii—Fe2—O18W	86.0 (2)
O16W^iv—Rb1—O16W^v	70.0 (4)	O5—Fe2—Rb3	129.94 (3)
O7^i—Rb1—O26W^iv	61.1 (4)	O8^iii—Fe2—Rb3	115.61 (18)
O7^ii—Rb1—O26W^iv	117.4 (3)	O8—Fe2—Rb3	48.18 (15)
O9^iii—Rb1—O26W^iv	68.9 (3)	O1—Fe2—Rb3	56.88 (15)
O9—Rb1—O26W^iv	163.6 (3)	O1^iii—Fe2—Rb3	118.79 (15)
O1^iii—Rb1—O26W^iv	86.1 (3)	O18W—Fe2—Rb3	49.87 (2)
O1—Rb1—O26W^iv	126.5 (3)	O5—Fe2—Rb3^iii	129.94 (3)
O16W^iv—Rb1—O26W^iv	29.7 (4)	O8^iii—Fe2—Rb3^iii	48.18 (15)
O16W^v—Rb1—O26W^iv	89.5 (3)	O8—Fe2—Rb3^iii	115.61 (18)
O7^i—Rb1—O26W^v	117.4 (3)	O1—Fe2—Rb3^iii	118.79 (15)
O7^ii—Rb1—O26W^v	61.1 (4)	O1^iii—Fe2—Rb3^iii	56.88 (15)
O9^iii—Rb1—O26W^v	163.6 (3)	O18W—Fe2—Rb3^iii	49.87 (2)
O9—Rb1—O26W^v	68.9 (3)	Rb3—Fe2—Rb3^iii	99.71 (4)
O1^iii—Rb1—O26W^v	126.5 (3)	O9—S1—O3	112.5 (3)
O1—Rb1—O26W^v	86.1 (3)	O9—S1—O11	109.0 (4)
O16W^iv—Rb1—O26W^v	89.5 (3)	O3—S1—O11	109.2 (4)
O16W^v—Rb1—O26W^v	29.7 (4)	O9—S1—O1	108.0 (3)
O7^i—Rb1—O2	83.16 (18)	O3—S1—O1	109.8 (3)
O7^ii—Rb1—O2	83.16 (18)	O11—S1—O1	108.2 (3)
O9^iii—Rb1—O2	65.10 (14)	O9—S1—Rb1	50.3 (2)
O9—Rb1—O2	65.10 (14)	O3—S1—Rb1	126.8 (2)
O1^iii—Rb1—O2	75.44 (17)	O11—S1—Rb1	123.9 (3)
O1—Rb1—O2	75.44 (17)	O1—S1—Rb1	57.6 (2)
O16W^iv—Rb1—O2	137.39 (14)	O9—S1—Rb3	137.4 (3)
O16W^v—Rb1—O2	137.39 (14)	O3—S1—Rb3	45.7 (2)
O26W^iv—Rb1—O2	130.7 (3)	O11—S1—Rb3	112.9 (3)
O26W^v—Rb1—O2	130.7 (3)	O1—S1—Rb3	65.5 (2)
O7^i—Rb1—S1^iii	86.41 (12)	Rb1—S1—Rb3	107.82 (5)
O7^ii—Rb1—S1^iii	149.23 (14)	O9—S1—Rb2	125.4 (2)
O9^iii—Rb1—S1^iii	22.50 (11)	O3—S1—Rb2	49.5 (2)
O9—Rb1—S1^iii	111.45 (13)	O11—S1—Rb2	59.8 (3)
O1^iii—Rb1—S1^iii	24.41 (9)	O1—S1—Rb2	126.5 (2)
O1—Rb1—S1^iii	74.74 (10)	Rb1—S1—Rb2	174.32 (6)
O16W^iv—Rb1—S1^iii	68.98 (11)	Rb3—S1—Rb2	72.74 (4)
O16W^v—Rb1—S1^iii	118.8 (2)	O7—S2—O13	116.3 (6)
O2—Rb1—S1^iii	68.63 (11)	O7—S2—O14B	124.1 (5)
O13—Rb2—O7^vi	97.9 (3)	O7—S2—O8	112.1 (4)
O13—Rb2—O2^vii	167.3 (3)	O13—S2—O8	114.3 (6)
O7^vi—Rb2—O2^vii	88.4 (2)	O14B—S2—O8	104.2 (5)
O13—Rb2—O3	82.0 (3)	O7—S2—O13B	104.0 (6)
O7^vi—Rb2—O3	143.48 (16)	O14B—S2—O13B	108.7 (7)
O2^vii—Rb2—O3	99.61 (19)	O8—S2—O13B	101.5 (5)
O13—Rb2—O9^vii	125.2 (3)	O7—S2—O14	96.5 (5)
O7^vi—Rb2—O9^vii	59.80 (17)	O13—S2—O14	105.4 (6)
O2^vii—Rb2—O9^vii	67.5 (2)	O8—S2—O14	110.4 (4)
O3—Rb2—O9^vii	90.36 (15)	O7—S2—Rb2^vi	46.8 (3)
O7^vi—Rb2—O14B	82.7 (2)	O13—S2—Rb2^vi	100.8 (5)
O2^vii—Rb2—O14B	155.0 (2)	O8—S2—Rb2^vi	145.0 (2)
O3—Rb2—O14B	75.1 (2)	O14—S2—Rb2^vi	57.1 (4)
O9^vii—Rb2—O14B	87.94 (18)	O7—S2—Rb2	140.4 (3)
O13—Rb2—O14^vi	63.1 (3)	O13—S2—Rb2	33.5 (5)
O7^vi—Rb2—O14^vi	42.19 (18)	O14B—S2—Rb2	51.4 (5)
O2^vii—Rb2—O14^vi	117.1 (2)	O8—S2—Rb2	106.2 (2)
O3—Rb2—O14^vi	143.1 (2)	O13B—S2—Rb2	57.8 (5)
O9^vii—Rb2—O14^vi	99.97 (18)	O14—S2—Rb2	78.8 (4)
O13—Rb2—O10^vi	93.6 (3)	Rb2^vi—S2—Rb2	102.93 (5)
O7^vi—Rb2—O10^vi	97.7 (2)	O7—S2—Rb3	130.8 (3)
O2^vii—Rb2—O10^vi	74.6 (2)	O13—S2—Rb3	65.6 (5)
O3—Rb2—O10^vi	118.85 (18)	O14B—S2—Rb3	105.1 (4)
O9^vii—Rb2—O10^vi	135.44 (16)	O8—S2—Rb3	49.3 (2)
O14^vi—Rb2—O10^vi	77.1 (2)	O13B—S2—Rb3	54.0 (5)
O13—Rb2—O16W^viii	81.3 (3)	O14—S2—Rb3	131.8 (4)
O7^vi—Rb2—O16W^viii	148.57 (16)	Rb2^vi—S2—Rb3	164.37 (6)
O2^vii—Rb2—O16W^viii	87.6 (3)	Rb2—S2—Rb3	70.25 (4)
O3—Rb2—O16W^viii	67.82 (13)	O2—S3—O6	112.1 (5)
O9^vii—Rb2—O16W^viii	144.0 (2)	O2—S3—O12	110.7 (4)
O14^vi—Rb2—O16W^viii	114.8 (2)	O6—S3—O12	107.6 (3)
O10^vi—Rb2—O16W^viii	51.33 (18)	O2—S3—O12^iii	110.7 (4)
O13—Rb2—O15B^vi	67.1 (3)	O6—S3—O12^iii	107.6 (3)
O7^vi—Rb2—O15B^vi	73.5 (2)	O12—S3—O12^iii	108.0 (6)
O2^vii—Rb2—O15B^vi	104.6 (2)	O2—S3—Rb2^xi	50.6 (2)
O3—Rb2—O15B^vi	136.4 (2)	O6—S3—Rb2^xi	81.2 (2)
O9^vii—Rb2—O15B^vi	132.4 (2)	O12—S3—Rb2^xi	161.1 (3)
O14^vi—Rb2—O15B^vi	39.5 (2)	O12^iii—S3—Rb2^xi	84.3 (3)
O10^vi—Rb2—O15B^vi	39.5 (2)	O2—S3—Rb2^vii	50.6 (2)
O16W^viii—Rb2—O15B^vi	77.44 (19)	O6—S3—Rb2^vii	81.2 (2)
O13—Rb2—O11	75.3 (3)	O12—S3—Rb2^vii	84.3 (3)
O7^vi—Rb2—O11	99.94 (16)	O12^iii—S3—Rb2^vii	161.1 (3)
O2^vii—Rb2—O11	114.63 (19)	Rb2^xi—S3—Rb2^vii	80.46 (5)
O3—Rb2—O11	44.38 (14)	O10—S4—O15^iii	128.2 (4)
O9^vii—Rb2—O11	62.60 (15)	O10—S4—O15	128.2 (4)
O14B—Rb2—O11	45.1 (2)	O15^iii—S4—O15	97.6 (8)
O14^vi—Rb2—O11	110.8 (2)	O10—S4—O15B^iii	97.4 (5)
O10^vi—Rb2—O11	160.29 (18)	O15^iii—S4—O15B^iii	38.3 (5)
O16W^viii—Rb2—O11	110.05 (15)	O15—S4—O15B^iii	108.8 (5)
O15B^vi—Rb2—O11	140.15 (19)	O10—S4—O15B	97.4 (5)
O7^vi—Rb2—O13B	104.6 (2)	O15B^iii—S4—O15B	94.8 (8)
O2^vii—Rb2—O13B	160.3 (3)	O10—S4—O4^iii	105.8 (6)
O3—Rb2—O13B	78.9 (2)	O15^iii—S4—O4^iii	110.8 (6)
O9^vii—Rb2—O13B	131.9 (3)	O15—S4—O4^iii	72.4 (6)
O14B—Rb2—O13B	44.0 (3)	O10—S4—O4	105.8 (6)
O10^vi—Rb2—O13B	88.8 (3)	O15^iii—S4—O4	72.4 (6)
O15B^vi—Rb2—O13B	66.2 (3)	O15—S4—O4	110.8 (6)
O11—Rb2—O13B	78.2 (3)	O15B^iii—S4—O4	102.3 (6)
O13—Rb2—H17B	93.9 (8)	O15B—S4—O4	148.9 (6)
O7^vi—Rb2—H17B	52.2 (15)	O4^iii—S4—O4	51.9 (9)
O2^vii—Rb2—H17B	98.6 (8)	O10—S4—Rb2^vi	47.3 (2)
O3—Rb2—H17B	91.3 (15)	O15^iii—S4—Rb2^vi	140.0 (4)
O9^vii—Rb2—H17B	31.8 (8)	O15—S4—Rb2^vi	82.8 (4)
O14B—Rb2—H17B	57.7 (9)	O4^iii—S4—Rb2^vi	107.3 (4)
O14^vi—Rb2—H17B	80.3 (13)	O4—S4—Rb2^vi	144.7 (5)
O10^vi—Rb2—H17B	149.7 (15)	O10—S4—Rb2^xii	47.3 (2)
O16W^viii—Rb2—H17B	159.0 (15)	O15^iii—S4—Rb2^xii	82.8 (4)
O15B^vi—Rb2—H17B	119.7 (13)	O15—S4—Rb2^xii	140.0 (4)
O11—Rb2—H17B	49.2 (15)	O4^iii—S4—Rb2^xii	144.7 (5)
O13B—Rb2—H17B	101.1 (8)	O4—S4—Rb2^xii	107.3 (4)
O26W^viii—Rb3—O3	99.0 (4)	Rb2^vi—S4—Rb2^xii	72.72 (5)
O26W^viii—Rb3—O17W^iv	70.0 (4)	S1—O1—Fe2	135.6 (3)
O3—Rb3—O17W^iv	155.10 (15)	S1—O1—Rb1	97.9 (2)
O26W^viii—Rb3—O8	108.6 (3)	Fe2—O1—Rb1	111.0 (2)
O3—Rb3—O8	77.14 (16)	S1—O1—Rb3	90.7 (2)
O17W^iv—Rb3—O8	127.15 (15)	Fe2—O1—Rb3	93.27 (17)
O3—Rb3—O16W^viii	70.7 (2)	Rb1—O1—Rb3	132.67 (15)
O17W^iv—Rb3—O16W^viii	91.5 (2)	S3—O2—Rb2^xi	108.1 (3)
O8—Rb3—O16W^viii	114.3 (2)	S3—O2—Rb2^vii	108.1 (3)
O3—Rb3—O3^ix	86.90 (15)	Rb2^xi—O2—Rb2^vii	105.2 (3)
O17W^iv—Rb3—O3^ix	71.33 (14)	S3—O2—Rb1	155.6 (6)
O8—Rb3—O3^ix	156.81 (14)	Rb2^xi—O2—Rb1	86.1 (2)
O16W^viii—Rb3—O3^ix	74.9 (2)	Rb2^vii—O2—Rb1	86.1 (2)
O26W^viii—Rb3—O18W	151.1 (3)	S1—O3—Rb3	113.4 (3)
O3—Rb3—O18W	94.68 (16)	S1—O3—Rb2	109.0 (3)
O17W^iv—Rb3—O18W	105.50 (16)	Rb3—O3—Rb2	96.93 (16)
O8—Rb3—O18W	50.09 (16)	S1—O3—Rb3^ix	119.8 (3)
O16W^viii—Rb3—O18W	161.9 (2)	Rb3—O3—Rb3^ix	93.10 (15)
O3^ix—Rb3—O18W	115.97 (17)	Rb2—O3—Rb3^ix	120.60 (18)
O26W^viii—Rb3—O13B	65.6 (4)	O4^iii—O4—S4	64.1 (4)
O3—Rb3—O13B	82.0 (3)	O4^iii—O4—O15^iii	104.2 (5)
O17W^iv—Rb3—O13B	111.4 (3)	S4—O4—O15^iii	52.2 (4)
O8—Rb3—O13B	43.0 (3)	O4^iii—O4—Rb3^xiii	135.53 (18)
O3^ix—Rb3—O13B	151.2 (3)	S4—O4—Rb3^xiii	131.0 (6)
O18W—Rb3—O13B	91.4 (3)	O15^iii—O4—Rb3^xiii	79.1 (5)
O3—Rb3—O12^iv	130.26 (16)	Fe2—O5—Fe1	119.66 (17)
O17W^iv—Rb3—O12^iv	51.98 (14)	Fe2—O5—Fe1^iii	119.65 (17)
O8—Rb3—O12^iv	111.15 (17)	Fe1—O5—Fe1^iii	120.6 (3)
O16W^viii—Rb3—O12^iv	133.5 (2)	S2—O7—Rb1^xiv	147.6 (4)
O3^ix—Rb3—O12^iv	67.04 (17)	S2—O7—Rb2^vi	112.6 (3)
O18W—Rb3—O12^iv	64.14 (17)	Rb1^xiv—O7—Rb2^vi	98.94 (17)
O26W^viii—Rb3—O1	137.2 (4)	S2—O8—Fe2	138.5 (3)
O3—Rb3—O1	44.23 (13)	S2—O8—Rb3	109.3 (3)
O17W^iv—Rb3—O1	152.64 (13)	Fe2—O8—Rb3	103.1 (2)
O8—Rb3—O1	51.73 (13)	S1—O9—Rb1	107.2 (3)
O16W^viii—Rb3—O1	114.2 (2)	S1—O9—Rb2^vii	137.7 (4)
O3^ix—Rb3—O1	105.21 (13)	Rb1—O9—Rb2^vii	92.56 (15)
O18W—Rb3—O1	50.45 (15)	S4—O10—Rb2^xii	114.1 (3)
O13B—Rb3—O1	84.9 (3)	S4—O10—Rb2^vi	114.1 (3)
O12^iv—Rb3—O1	101.13 (13)	Rb2^xii—O10—Rb2^vi	94.8 (2)
O3—Rb3—O4^v	133.9 (2)	S1—O11—Fe1	140.8 (4)
O17W^iv—Rb3—O4^v	71.0 (2)	S1—O11—Rb2	97.3 (3)
O8—Rb3—O4^v	58.2 (2)	Fe1—O11—Rb2	109.7 (3)
O16W^viii—Rb3—O4^v	135.9 (2)	S3—O12—Fe1	132.9 (4)
O3^ix—Rb3—O4^v	130.9 (2)	S3—O12—Rb3^x	121.3 (3)
O18W—Rb3—O4^v	48.9 (2)	Fe1—O12—Rb3^x	101.8 (2)
O12^iv—Rb3—O4^v	65.2 (2)	S2—O13—Rb2	129.4 (7)
O1—Rb3—O4^v	94.4 (2)	S2—O13—Rb3	92.1 (5)
O3—Rb3—O13	71.5 (2)	Rb2—O13—Rb3	89.2 (3)
O17W^iv—Rb3—O13	120.5 (2)	S2—O14—Fe1	130.0 (6)
O8—Rb3—O13	43.5 (2)	S2—O14—Rb2^vi	98.9 (4)
O16W^viii—Rb3—O13	72.1 (3)	Fe1—O14—Rb2^vi	129.5 (4)
O3^ix—Rb3—O13	145.0 (2)	S4—O15—O4^iii	55.4 (5)
O18W—Rb3—O13	93.5 (2)	S4—O15—Fe1	135.9 (6)
O12^iv—Rb3—O13	147.5 (2)	O4^iii—O15—Fe1	165.0 (7)
O1—Rb3—O13	78.5 (2)	S4—O15—Rb3^x	126.8 (5)
O4^v—Rb3—O13	82.3 (3)	O4^iii—O15—Rb3^x	71.7 (5)
O26W^viii—Rb3—H18A	160.4 (16)	Fe1—O15—Rb3^x	95.4 (3)
O3—Rb3—H18A	98.3 (16)	Rb3^xi—O16W—Rb1^x	116.7 (3)
O17W^iv—Rb3—H18A	97.3 (15)	Rb3^xi—O16W—Rb2^xi	88.5 (3)
O8—Rb3—H18A	66.4 (5)	Rb1^x—O16W—Rb2^xi	153.2 (2)
O16W^viii—Rb3—H18A	167.8 (16)	Rb3^xi—O16W—H16A	133.1 (9)
O3^ix—Rb3—H18A	100.0 (5)	Rb1^x—O16W—H16A	73.1 (7)
O18W—Rb3—H18A	16.5 (4)	Rb2^xi—O16W—H16A	83.2 (7)
O13B—Rb3—H18A	107.8 (5)	Rb3^xi—O16W—H16B	137.6 (4)
O12^iv—Rb3—H18A	50.2 (11)	Rb1^x—O16W—H16B	82.7 (6)
O1—Rb3—H18A	55.9 (15)	Rb2^xi—O16W—H16B	84.0 (7)
O4^v—Rb3—H18A	55.7 (14)	H16A—O16W—H16B	87.3 (7)
O13—Rb3—H18A	109.9 (5)	S2—O13B—Rb3	103.7 (6)
O26W^viii—Rb3—H18B	137.0 (8)	S2—O13B—Rb2	99.6 (6)
O3—Rb3—H18B	109.6 (9)	Rb3—O13B—Rb2	85.7 (3)
O17W^iv—Rb3—H18B	92.5 (11)	S2—O14B—Fe1	132.0 (6)
O8—Rb3—H18B	51.2 (16)	S2—O14B—Rb2	107.1 (5)
O16W^viii—Rb3—H18B	163.2 (14)	Fe1—O14B—Rb2	112.5 (3)
O3^ix—Rb3—H18B	121.8 (15)	S4—O15B—Fe1	128.5 (6)
O18W—Rb3—H18B	16.4 (4)	S4—O15B—Rb2^vi	108.7 (4)
O13B—Rb3—H18B	86.9 (15)	Fe1—O15B—Rb2^vi	122.5 (3)
O12^iv—Rb3—H18B	59.9 (16)	Rb3^xi—O26W—Rb1^x	122.1 (5)
O1—Rb3—H18B	65.7 (7)	Rb3^xi—O26W—H26A	111.5 (12)
O4^v—Rb3—H18B	32.7 (5)	Rb1^x—O26W—H26A	64.6 (8)
O13—Rb3—H18B	91.8 (16)	Rb3^xi—O26W—H26B	74.2 (9)
H18A—Rb3—H18B	25.1 (7)	Rb1^x—O26W—H26B	156.2 (14)
O5—Fe1—O11	99.0 (2)	H26A—O26W—H26B	129.2 (16)
O5—Fe1—O14	93.3 (3)	Fe1—O17W—Rb3^x	114.1 (2)
O11—Fe1—O14	97.6 (4)	Fe1—O17W—H17A	113 (5)
O5—Fe1—O12	92.7 (3)	Rb3^x—O17W—H17A	109 (5)
O11—Fe1—O12	91.0 (3)	Fe1—O17W—H17B	125 (6)
O14—Fe1—O12	168.6 (3)	Rb3^x—O17W—H17B	91 (7)
O5—Fe1—O15	100.1 (3)	H17A—O17W—H17B	103 (4)
O11—Fe1—O15	158.3 (3)	Fe2—O18W—Rb3	99.66 (12)
O14—Fe1—O15	91.5 (4)	Fe2—O18W—Rb3^iii	99.66 (12)
O12—Fe1—O15	77.9 (4)	Rb3—O18W—Rb3^iii	160.5 (2)
O5—Fe1—O14B	100.3 (3)	Fe2—O18W—H18A	139 (6)
O11—Fe1—O14B	75.9 (4)	Rb3—O18W—H18A	83.6 (7)
O12—Fe1—O14B	162.8 (3)	Rb3^iii—O18W—H18A	83.6 (7)
O5—Fe1—O15B	92.2 (3)	Fe2—O18W—H18B	121 (6)
O11—Fe1—O15B	160.0 (3)	Rb3—O18W—H18B	83.9 (7)
O12—Fe1—O15B	105.0 (4)	Rb3^iii—O18W—H18B	83.9 (8)
O14B—Fe1—O15B	85.9 (4)	H18A—O18W—H18B	100 (4)
O5—Fe1—O17W	175.3 (2)

Symmetry codes: (i) x, −y+3/2, z+1; (ii) x, y, z+1; (iii) x, −y+3/2, z; (iv) x+1, y, z; (v) x+1, −y+3/2, z; (vi) −x+1, −y+1, −z; (vii) −x+1, −y+1, −z+1; (viii) −x+1, y−1/2, −z+1; (ix) −x+2, −y+1, −z+1; (x) x−1, y, z; (xi) −x+1, y+1/2, −z+1; (xii) −x+1, y+1/2, −z; (xiii) x−1, −y+3/2, z; (xiv) x, y, z−1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O17W—H17A···O7^vi	0.89 (2)	2.59 (7)	3.126 (8)	119 (6)
O17W—H17A···O13^vi	0.89 (2)	1.91 (3)	2.801 (14)	175 (7)
O17W—H17A···O13B^vi	0.89 (2)	1.85 (3)	2.717 (14)	164 (8)
O16W—H16A···O10^ii	0.91 (1)	1.98 (1)	2.794 (9)	148 (1)
O16W—H16B···O6	0.99 (1)	1.96 (1)	2.923 (13)	165 (1)
O26W—H26A···O10^ii	1.00 (2)	2.47 (1)	3.256 (18)	136 (1)
O26W—H26B···O13B^xi	1.01 (1)	2.49 (1)	3.29 (2)	136 (1)

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

(IV)

Crystal data

Fe3H16Na1.79O33Rb3.21S6	F(000) = 2370
Mr = 1219.39	Dx = 2.686 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 12.8404 (6) Å	Cell parameters from 9892 reflections
b = 14.7424 (6) Å	θ = 2.3–30.5°
c = 16.1710 (7) Å	µ = 7.13 mm^−1
β = 99.948 (2)°	T = 100 K
V = 3015.1 (2) Å^3	Block, yellow
Z = 4	0.11 × 0.08 × 0.04 mm

Data collection

Bruker D8 Venture Photon 2 diffractometer	5147 reflections with I > 2σ(I)
Radiation source: Incoatec IµS	Rint = 0.066
φ and ω scans	θmax = 26.5°, θmin = 2.2°
Absorption correction: multi-scan SADABS 2014/5 (Krause et al., 2015)	h = −16→16
Tmin = 0.842, Tmax = 1.000	k = −18→18
63096 measured reflections	l = −19→20
6237 independent reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.029	Hydrogen site location: difference Fourier map
wR(F^2) = 0.068	Only H-atom coordinates refined
S = 1.07	w = 1/[σ^2(Fo^2) + (0.032P)^2 + 3.4306P] where P = (Fo^2 + 2Fc^2)/3
6237 reflections	(Δ/σ)max = 0.001
477 parameters	Δρmax = 1.11 e Å^−3
24 restraints	Δρmin = −0.76 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Rb1	0.45486 (3)	0.52267 (2)	0.67694 (2)	0.01200 (14)	0.905 (3)
Na1	0.45486 (3)	0.52267 (2)	0.67694 (2)	0.01200 (14)	0.095 (3)
Rb2	0.65237 (3)	0.60054 (3)	0.09921 (2)	0.00735 (15)	0.799 (3)
Na2	0.65237 (3)	0.60054 (3)	0.09921 (2)	0.00735 (15)	0.201 (3)
Rb3	0.85170 (3)	0.60694 (3)	0.92206 (2)	0.00954 (16)	0.785 (3)
Na3	0.85170 (3)	0.60694 (3)	0.92206 (2)	0.00954 (16)	0.215 (3)
Rb4	0.95863 (5)	0.50384 (4)	0.34080 (4)	0.0134 (3)	0.420 (2)
Na4	0.95863 (5)	0.50384 (4)	0.34080 (4)	0.0134 (3)	0.580 (2)
Rb5	0.47683 (6)	0.74507 (5)	0.24787 (4)	0.0112 (3)	0.298 (3)
Na5	0.47683 (6)	0.74507 (5)	0.24787 (4)	0.0112 (3)	0.702 (3)
Fe1	0.83528 (4)	0.81922 (3)	0.43387 (3)	0.00338 (12)
Fe2	0.74661 (4)	0.62505 (3)	0.50518 (3)	0.00345 (12)
Fe3	0.66439 (4)	0.82324 (3)	0.56674 (3)	0.00365 (12)
S1	0.62184 (7)	0.94370 (6)	0.39714 (5)	0.00480 (18)
S2	0.50095 (7)	0.66863 (5)	0.48006 (5)	0.00467 (18)
S3	0.87680 (7)	0.95205 (5)	0.59296 (5)	0.00474 (18)
S4	0.72592 (7)	0.66338 (5)	0.69722 (5)	0.00529 (18)
S5	0.75457 (7)	0.65706 (5)	0.30941 (5)	0.00490 (18)
S6	0.99480 (7)	0.66810 (5)	0.52936 (5)	0.00426 (18)
O1	0.76770 (18)	0.75636 (15)	0.32797 (14)	0.0058 (5)
O2	0.73581 (18)	0.92182 (15)	0.39729 (14)	0.0067 (5)
O3	0.4435 (2)	0.71365 (17)	0.40661 (15)	0.0119 (6)
O4	0.70889 (19)	0.60691 (15)	0.61934 (14)	0.0076 (5)
O5	0.75005 (17)	0.75682 (15)	0.50108 (13)	0.0040 (5)
O6	0.58694 (18)	0.89594 (15)	0.46928 (14)	0.0078 (5)
O7	0.73731 (19)	0.76027 (15)	0.67191 (14)	0.0077 (5)
O8	0.76405 (18)	0.92795 (15)	0.59430 (14)	0.0066 (5)
O9	1.04777 (19)	0.71920 (16)	0.60109 (15)	0.0100 (5)
O10	0.91262 (18)	0.90076 (15)	0.52253 (15)	0.0079 (5)
O11	0.54361 (18)	0.73645 (15)	0.54648 (14)	0.0065 (5)
O12	0.78283 (19)	0.60661 (15)	0.39051 (14)	0.0058 (5)
O13	0.5566 (2)	0.91430 (16)	0.31996 (15)	0.0124 (6)
O14	1.06266 (19)	0.59998 (16)	0.50094 (15)	0.0097 (5)
O15	0.64551 (19)	0.63900 (16)	0.27201 (15)	0.0099 (5)
O16	0.94408 (19)	0.92743 (16)	0.67115 (15)	0.0106 (5)
O17	0.59249 (18)	0.61786 (15)	0.45644 (14)	0.0068 (5)
O18	0.82747 (19)	0.62983 (16)	0.25454 (15)	0.0092 (5)
O19	0.90132 (18)	0.62023 (15)	0.55362 (15)	0.0069 (5)
O20	0.43444 (19)	0.60573 (16)	0.51716 (15)	0.0098 (5)
O21	0.95676 (18)	0.72990 (15)	0.45684 (14)	0.0057 (5)
O22	0.8227 (2)	0.63502 (16)	0.75048 (15)	0.0127 (6)
O23	0.88051 (19)	1.04932 (15)	0.57557 (15)	0.0080 (5)
O24	0.63439 (19)	0.65358 (16)	0.73846 (15)	0.0107 (5)
O25	0.61516 (19)	1.04162 (15)	0.41014 (15)	0.0096 (5)
O26W	0.4331 (2)	0.72112 (17)	0.71253 (17)	0.0139 (6)
H26A	0.495 (2)	0.729 (3)	0.700 (3)	0.050*
H26B	0.401 (3)	0.775 (2)	0.716 (3)	0.050*
O27W	0.92954 (19)	0.87800 (16)	0.35363 (15)	0.0074 (5)
H27A	0.938 (4)	0.846 (3)	0.308 (2)	0.050*
H27B	0.991 (2)	0.899 (3)	0.379 (3)	0.050*
O28W	0.5764 (2)	0.88811 (18)	0.64280 (16)	0.0130 (6)
H28A	0.601 (4)	0.903 (3)	0.6960 (15)	0.050*
H28B	0.514 (2)	0.910 (3)	0.622 (3)	0.050*
O29W	0.74926 (19)	0.48365 (16)	0.50875 (16)	0.0085 (5)
H29A	0.693 (2)	0.448 (3)	0.504 (3)	0.050*
H29B	0.805 (2)	0.451 (3)	0.501 (3)	0.050*
O30W	0.6542 (2)	0.76787 (18)	0.88026 (17)	0.0174 (6)
H30A	0.642 (4)	0.730 (3)	0.836 (2)	0.050*
H30B	0.592 (2)	0.774 (3)	0.898 (3)	0.050*
O31W	0.7690 (2)	0.40062 (18)	0.31247 (17)	0.0181 (6)
H31A	0.756 (4)	0.382 (3)	0.2604 (14)	0.050*
H31B	0.782 (4)	0.354 (2)	0.346 (2)	0.050*
O32W	0.7764 (2)	0.7408 (2)	0.0463 (2)	0.0243 (7)
H32A	0.838 (2)	0.765 (3)	0.067 (3)	0.050*
H32B	0.751 (3)	0.763 (3)	−0.0031 (18)	0.050*
O33W	0.6469 (2)	0.9366 (2)	0.79991 (17)	0.0239 (7)
H33A	0.667 (4)	0.887 (2)	0.829 (3)	0.050*
H33B	0.694 (3)	0.979 (2)	0.815 (3)	0.050*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Rb1	0.0206 (2)	0.0074 (2)	0.0073 (2)	−0.00297 (16)	0.00045 (16)	0.00031 (14)
Na1	0.0206 (2)	0.0074 (2)	0.0073 (2)	−0.00297 (16)	0.00045 (16)	0.00031 (14)
Rb2	0.0074 (2)	0.0089 (2)	0.0056 (2)	0.00045 (16)	0.00092 (15)	−0.00117 (15)
Na2	0.0074 (2)	0.0089 (2)	0.0056 (2)	0.00045 (16)	0.00092 (15)	−0.00117 (15)
Rb3	0.0095 (2)	0.0118 (2)	0.0072 (2)	−0.00356 (16)	0.00125 (16)	0.00164 (16)
Na3	0.0095 (2)	0.0118 (2)	0.0072 (2)	−0.00356 (16)	0.00125 (16)	0.00164 (16)
Rb4	0.0149 (4)	0.0119 (4)	0.0122 (4)	0.0043 (3)	−0.0011 (3)	0.0032 (2)
Na4	0.0149 (4)	0.0119 (4)	0.0122 (4)	0.0043 (3)	−0.0011 (3)	0.0032 (2)
Rb5	0.0157 (5)	0.0106 (4)	0.0076 (4)	0.0049 (3)	0.0033 (3)	0.0001 (3)
Na5	0.0157 (5)	0.0106 (4)	0.0076 (4)	0.0049 (3)	0.0033 (3)	0.0001 (3)
Fe1	0.0036 (3)	0.0029 (2)	0.0035 (2)	0.00001 (19)	0.00035 (19)	−0.00002 (18)
Fe2	0.0030 (2)	0.0033 (2)	0.0042 (2)	−0.00005 (19)	0.00091 (19)	−0.00001 (18)
Fe3	0.0034 (3)	0.0037 (2)	0.0038 (2)	0.00029 (19)	0.00074 (19)	−0.00055 (18)
S1	0.0044 (4)	0.0049 (4)	0.0047 (4)	0.0007 (3)	−0.0005 (3)	0.0007 (3)
S2	0.0031 (4)	0.0059 (4)	0.0050 (4)	0.0000 (3)	0.0008 (3)	−0.0001 (3)
S3	0.0046 (4)	0.0042 (4)	0.0048 (4)	−0.0001 (3)	−0.0008 (3)	−0.0004 (3)
S4	0.0050 (4)	0.0062 (4)	0.0046 (4)	0.0002 (3)	0.0004 (3)	0.0011 (3)
S5	0.0058 (4)	0.0046 (4)	0.0042 (4)	−0.0010 (3)	0.0006 (3)	−0.0011 (3)
S6	0.0030 (4)	0.0048 (4)	0.0051 (4)	0.0001 (3)	0.0008 (3)	0.0007 (3)
O1	0.0078 (13)	0.0025 (11)	0.0063 (12)	0.0004 (9)	−0.0006 (10)	−0.0004 (9)
O2	0.0032 (12)	0.0075 (12)	0.0098 (12)	0.0022 (10)	0.0019 (10)	0.0026 (10)
O3	0.0116 (14)	0.0161 (13)	0.0071 (13)	0.0055 (11)	−0.0006 (10)	0.0019 (10)
O4	0.0111 (13)	0.0060 (12)	0.0064 (12)	−0.0006 (10)	0.0033 (10)	−0.0010 (10)
O5	0.0051 (12)	0.0036 (11)	0.0035 (11)	0.0007 (9)	0.0011 (9)	−0.0004 (9)
O6	0.0050 (12)	0.0096 (12)	0.0087 (12)	0.0014 (10)	0.0008 (10)	0.0041 (10)
O7	0.0089 (13)	0.0064 (12)	0.0074 (12)	−0.0003 (10)	0.0001 (10)	0.0008 (9)
O8	0.0064 (12)	0.0052 (11)	0.0085 (12)	−0.0022 (10)	0.0019 (10)	−0.0024 (10)
O9	0.0106 (13)	0.0117 (12)	0.0062 (12)	−0.0032 (11)	−0.0032 (10)	−0.0013 (10)
O10	0.0055 (12)	0.0083 (12)	0.0099 (12)	−0.0015 (10)	0.0016 (10)	−0.0045 (10)
O11	0.0063 (12)	0.0078 (12)	0.0062 (12)	−0.0017 (10)	0.0037 (10)	−0.0041 (9)
O12	0.0073 (12)	0.0052 (11)	0.0047 (12)	0.0015 (10)	0.0005 (10)	0.0016 (9)
O13	0.0118 (14)	0.0144 (13)	0.0099 (13)	−0.0036 (11)	−0.0007 (11)	−0.0030 (10)
O14	0.0076 (13)	0.0098 (12)	0.0123 (13)	0.0034 (10)	0.0031 (10)	0.0017 (10)
O15	0.0080 (13)	0.0109 (13)	0.0098 (13)	−0.0024 (10)	−0.0014 (10)	−0.0002 (10)
O16	0.0092 (13)	0.0127 (13)	0.0083 (13)	0.0018 (11)	−0.0030 (10)	0.0013 (10)
O17	0.0031 (12)	0.0080 (12)	0.0093 (12)	0.0012 (10)	0.0008 (10)	−0.0026 (10)
O18	0.0120 (14)	0.0090 (12)	0.0081 (12)	0.0002 (10)	0.0062 (10)	−0.0009 (10)
O19	0.0052 (12)	0.0057 (12)	0.0099 (12)	−0.0019 (10)	0.0021 (10)	0.0044 (10)
O20	0.0059 (13)	0.0091 (12)	0.0147 (13)	−0.0046 (10)	0.0024 (10)	0.0002 (10)
O21	0.0053 (12)	0.0066 (12)	0.0056 (12)	0.0012 (10)	0.0018 (10)	0.0036 (9)
O22	0.0112 (14)	0.0114 (13)	0.0128 (13)	0.0018 (11)	−0.0054 (11)	0.0043 (11)
O23	0.0075 (13)	0.0039 (12)	0.0120 (13)	−0.0009 (10)	0.0002 (10)	0.0002 (10)
O24	0.0111 (14)	0.0145 (13)	0.0082 (12)	−0.0025 (11)	0.0065 (10)	−0.0023 (10)
O25	0.0097 (13)	0.0042 (12)	0.0148 (14)	0.0015 (10)	0.0019 (11)	−0.0013 (10)
O26W	0.0114 (14)	0.0146 (13)	0.0180 (14)	0.0030 (11)	0.0094 (12)	0.0016 (11)
O27W	0.0066 (13)	0.0081 (12)	0.0078 (12)	−0.0022 (10)	0.0020 (10)	−0.0005 (10)
O28W	0.0087 (14)	0.0192 (14)	0.0102 (13)	0.0064 (11)	−0.0009 (11)	−0.0066 (11)
O29W	0.0046 (13)	0.0043 (12)	0.0172 (14)	0.0001 (10)	0.0032 (11)	−0.0011 (10)
O30W	0.0212 (16)	0.0187 (15)	0.0141 (14)	−0.0004 (12)	0.0079 (12)	−0.0039 (11)
O31W	0.0172 (15)	0.0214 (15)	0.0145 (14)	−0.0019 (12)	−0.0009 (12)	−0.0063 (12)
O32W	0.0131 (16)	0.0292 (17)	0.0299 (18)	−0.0057 (13)	0.0013 (13)	0.0136 (14)
O33W	0.0328 (19)	0.0227 (16)	0.0163 (16)	−0.0115 (14)	0.0045 (13)	−0.0070 (13)

Geometric parameters (Å, º)

Rb1—O20	2.830 (2)	Rb5—S6^v	3.8026 (11)
Rb1—O15^i	2.897 (2)	Rb5—S2	3.8809 (11)
Rb1—O16^ii	2.931 (2)	Rb5—S3^v	3.9061 (11)
Rb1—O17^i	2.977 (2)	Fe1—O5	1.907 (2)
Rb1—O26W	3.004 (3)	Fe1—O10	1.999 (2)
Rb1—O24	3.039 (2)	Fe1—O2	2.002 (2)
Rb1—O31W^i	3.121 (3)	Fe1—O1	2.008 (2)
Rb1—O27W^iii	3.276 (2)	Fe1—O21	2.026 (2)
Rb1—O12^i	3.604 (2)	Fe1—O27W	2.108 (2)
Rb1—O29W^i	3.630 (2)	Fe2—O5	1.944 (2)
Rb1—S5^i	3.8087 (9)	Fe2—O17	2.002 (2)
Rb1—S2^i	3.9011 (9)	Fe2—O4	2.006 (2)
Rb1—H26A	3.10 (5)	Fe2—O12	2.007 (2)
Rb2—O32W	2.831 (3)	Fe2—O19	2.007 (2)
Rb2—O15	2.868 (2)	Fe2—O29W	2.085 (2)
Rb2—O23^iv	2.885 (2)	Fe3—O5	1.923 (2)
Rb2—O9^v	2.980 (2)	Fe3—O11	1.994 (2)
Rb2—O2^iv	2.996 (2)	Fe3—O8	2.005 (2)
Rb2—O18	3.098 (2)	Fe3—O6	2.020 (2)
Rb2—O10^v	3.114 (2)	Fe3—O7	2.020 (2)
Rb2—O16^v	3.123 (3)	Fe3—O28W	2.045 (3)
Rb2—O25^iv	3.137 (2)	S1—O13	1.444 (2)
Rb2—S5	3.5255 (9)	S1—O25	1.464 (2)
Rb2—O10^iv	3.561 (2)	S1—O6	1.496 (2)
Rb2—O27W^iv	3.568 (2)	S1—O2	1.498 (2)
Rb2—H32B	3.28 (4)	S2—O3	1.447 (2)
Rb3—O22	2.766 (2)	S2—O20	1.458 (2)
Rb3—O25^ii	2.841 (2)	S2—O17	1.498 (2)
Rb3—O3^vi	2.924 (2)	S2—O11	1.500 (2)
Rb3—O6^vi	2.985 (2)	S3—O16	1.449 (2)
Rb3—O8^ii	3.018 (2)	S3—O23	1.464 (2)
Rb3—O32W^vii	3.089 (3)	S3—O8	1.495 (2)
Rb3—O23^ii	3.107 (2)	S3—O10	1.504 (2)
Rb3—O13^vi	3.354 (3)	S4—O22	1.446 (2)
Rb3—O30W	3.453 (3)	S4—O24	1.455 (3)
Rb3—O28W^ii	3.563 (3)	S4—O4	1.494 (2)
Rb3—O6^ii	3.593 (2)	S4—O7	1.500 (2)
Rb3—S1^vi	3.6379 (10)	S5—O15	1.451 (2)
Rb4—O18	2.724 (2)	S5—O18	1.453 (3)
Rb4—O33W^viii	2.758 (3)	S5—O12	1.497 (2)
Rb4—O31W	2.841 (3)	S5—O1	1.498 (2)
Rb4—O13^iv	2.892 (3)	S6—O9	1.450 (2)
Rb4—O19^ix	2.904 (2)	S6—O14	1.455 (2)
Rb4—O12	2.943 (2)	S6—O21	1.499 (2)
Rb4—O14^ix	3.035 (2)	S6—O19	1.502 (2)
Rb4—O14	3.050 (2)	O26W—H26A	0.867 (19)
Rb4—S6^ix	3.2799 (10)	O26W—H26B	0.893 (19)
Rb4—O9^ix	3.425 (2)	O27W—H27A	0.895 (19)
Rb4—S5	3.4302 (10)	O27W—H27B	0.881 (19)
Rb4—S6	3.8586 (10)	O28W—H28A	0.889 (19)
Rb4—H31A	3.25 (5)	O28W—H28B	0.878 (19)
Rb4—H31B	3.17 (5)	O29W—H29A	0.887 (19)
Rb5—O15	2.645 (3)	O29W—H29B	0.886 (19)
Rb5—O22^v	2.660 (3)	O30W—H30A	0.903 (19)
Rb5—O3	2.714 (3)	O30W—H30B	0.891 (19)
Rb5—O9^v	2.736 (3)	O31W—H31A	0.876 (19)
Rb5—O16^v	2.829 (2)	O31W—H31B	0.876 (19)
Rb5—O13	2.867 (2)	O32W—H32A	0.881 (19)
Rb5—O7^v	3.109 (2)	O32W—H32B	0.871 (19)
Rb5—S4^v	3.4584 (11)	O33W—H33A	0.887 (19)
Rb5—S5	3.7638 (11)	O33W—H33B	0.872 (19)
O20—Rb1—O15^i	129.84 (7)	O22^v—Rb5—S2	96.48 (6)
O20—Rb1—O16^ii	158.49 (7)	O3—Rb5—S2	15.14 (5)
O15^i—Rb1—O16^ii	61.40 (7)	O9^v—Rb5—S2	155.81 (6)
O20—Rb1—O17^i	70.40 (7)	O16^v—Rb5—S2	98.30 (5)
O15^i—Rb1—O17^i	65.71 (7)	O13—Rb5—S2	84.03 (5)
O16^ii—Rb1—O17^i	106.22 (7)	O7^v—Rb5—S2	106.44 (5)
O20—Rb1—O26W	75.91 (7)	S4^v—Rb5—S2	104.94 (3)
O15^i—Rb1—O26W	133.31 (7)	S5—Rb5—S2	74.36 (2)
O16^ii—Rb1—O26W	110.39 (7)	S6^v—Rb5—S2	171.59 (3)
O17^i—Rb1—O26W	143.37 (7)	O15—Rb5—S3^v	79.92 (5)
O20—Rb1—O24	88.25 (7)	O22^v—Rb5—S3^v	109.97 (6)
O15^i—Rb1—O24	141.16 (7)	O3—Rb5—S3^v	113.05 (6)
O16^ii—Rb1—O24	80.15 (7)	O9^v—Rb5—S3^v	73.07 (5)
O17^i—Rb1—O24	136.69 (7)	O16^v—Rb5—S3^v	16.76 (5)
O26W—Rb1—O24	53.80 (7)	O13—Rb5—S3^v	164.35 (6)
O20—Rb1—O31W^i	87.27 (7)	O7^v—Rb5—S3^v	62.27 (5)
O15^i—Rb1—O31W^i	79.82 (7)	S4^v—Rb5—S3^v	87.07 (2)
O16^ii—Rb1—O31W^i	113.97 (7)	S5—Rb5—S3^v	96.01 (2)
O17^i—Rb1—O31W^i	102.55 (7)	S6^v—Rb5—S3^v	73.77 (2)
O26W—Rb1—O31W^i	61.27 (7)	S2—Rb5—S3^v	111.52 (2)
O24—Rb1—O31W^i	113.93 (7)	O5—Fe1—O10	98.29 (10)
O20—Rb1—O27W^iii	126.53 (7)	O5—Fe1—O2	97.66 (10)
O15^i—Rb1—O27W^iii	90.18 (6)	O10—Fe1—O2	88.29 (9)
O16^ii—Rb1—O27W^iii	65.13 (6)	O5—Fe1—O1	93.29 (9)
O17^i—Rb1—O27W^iii	154.73 (6)	O10—Fe1—O1	167.80 (10)
O26W—Rb1—O27W^iii	51.03 (7)	O2—Fe1—O1	86.39 (9)
O24—Rb1—O27W^iii	67.33 (6)	O5—Fe1—O21	94.67 (9)
O31W^i—Rb1—O27W^iii	63.84 (6)	O10—Fe1—O21	89.31 (9)
O20—Rb1—O12^i	90.72 (6)	O2—Fe1—O21	167.66 (10)
O15^i—Rb1—O12^i	41.91 (6)	O1—Fe1—O21	93.55 (9)
O16^ii—Rb1—O12^i	103.27 (6)	O5—Fe1—O27W	175.15 (10)
O17^i—Rb1—O12^i	49.93 (6)	O10—Fe1—O27W	85.83 (10)
O26W—Rb1—O12^i	118.10 (6)	O2—Fe1—O27W	84.97 (10)
O24—Rb1—O12^i	171.80 (6)	O1—Fe1—O27W	82.78 (9)
O31W^i—Rb1—O12^i	57.89 (6)	O21—Fe1—O27W	82.78 (9)
O27W^iii—Rb1—O12^i	107.09 (6)	O5—Fe1—Rb2^x	126.06 (7)
O20—Rb1—O29W^i	46.85 (6)	O10—Fe1—Rb2^x	58.06 (7)
O15^i—Rb1—O29W^i	85.49 (6)	O2—Fe1—Rb2^x	41.44 (7)
O16^ii—Rb1—O29W^i	146.41 (6)	O1—Fe1—Rb2^x	111.62 (6)
O17^i—Rb1—O29W^i	49.82 (6)	O21—Fe1—Rb2^x	128.47 (7)
O26W—Rb1—O29W^i	96.06 (6)	O27W—Fe1—Rb2^x	58.38 (7)
O24—Rb1—O29W^i	133.28 (6)	O5—Fe2—O17	93.79 (9)
O31W^i—Rb1—O29W^i	60.95 (6)	O5—Fe2—O4	100.08 (9)
O27W^iii—Rb1—O29W^i	124.52 (6)	O17—Fe2—O4	88.62 (10)
O12^i—Rb1—O29W^i	44.22 (5)	O5—Fe2—O12	95.37 (9)
O20—Rb1—S5^i	113.51 (5)	O17—Fe2—O12	90.01 (9)
O15^i—Rb1—S5^i	19.56 (5)	O4—Fe2—O12	164.54 (9)
O16^ii—Rb1—S5^i	80.38 (5)	O5—Fe2—O19	91.25 (9)
O17^i—Rb1—S5^i	60.00 (5)	O17—Fe2—O19	174.94 (10)
O26W—Rb1—S5^i	125.19 (5)	O4—Fe2—O19	90.93 (10)
O24—Rb1—S5^i	157.83 (5)	O12—Fe2—O19	89.09 (10)
O31W^i—Rb1—S5^i	65.34 (5)	O5—Fe2—O29W	177.67 (10)
O27W^iii—Rb1—S5^i	94.76 (5)	O17—Fe2—O29W	88.19 (10)
O12^i—Rb1—S5^i	23.09 (4)	O4—Fe2—O29W	81.18 (9)
O29W^i—Rb1—S5^i	67.29 (4)	O12—Fe2—O29W	83.39 (9)
O20—Rb1—S2^i	73.72 (5)	O19—Fe2—O29W	86.76 (9)
O15^i—Rb1—S2^i	73.29 (5)	O5—Fe2—Rb1^i	120.75 (7)
O16^ii—Rb1—S2^i	96.09 (5)	O17—Fe2—Rb1^i	41.06 (7)
O17^i—Rb1—S2^i	19.91 (5)	O4—Fe2—Rb1^i	111.13 (7)
O26W—Rb1—S2^i	149.05 (5)	O12—Fe2—Rb1^i	59.50 (7)
O24—Rb1—S2^i	119.00 (5)	O19—Fe2—Rb1^i	134.99 (7)
O31W^i—Rb1—S2^i	122.45 (5)	O29W—Fe2—Rb1^i	60.26 (7)
O27W^iii—Rb1—S2^i	159.74 (4)	O5—Fe3—O11	94.89 (9)
O12^i—Rb1—S2^i	68.38 (4)	O5—Fe3—O8	96.36 (10)
O29W^i—Rb1—S2^i	66.95 (4)	O11—Fe3—O8	168.23 (10)
S5^i—Rb1—S2^i	73.641 (19)	O5—Fe3—O6	95.21 (10)
O20—Rb1—H26A	70.9 (9)	O11—Fe3—O6	87.03 (10)
O15^i—Rb1—H26A	147.9 (6)	O8—Fe3—O6	88.53 (9)
O16^ii—Rb1—H26A	109.2 (10)	O5—Fe3—O7	90.27 (9)
O17^i—Rb1—H26A	141.2 (9)	O11—Fe3—O7	94.45 (9)
O26W—Rb1—H26A	16.2 (4)	O8—Fe3—O7	88.94 (9)
O24—Rb1—H26A	40.1 (6)	O6—Fe3—O7	174.19 (10)
O31W^i—Rb1—H26A	77.0 (4)	O5—Fe3—O28W	176.28 (10)
O27W^iii—Rb1—H26A	59.7 (8)	O11—Fe3—O28W	84.50 (10)
O12^i—Rb1—H26A	132.2 (6)	O8—Fe3—O28W	84.49 (10)
O29W^i—Rb1—H26A	102.0 (9)	O6—Fe3—O28W	88.43 (10)
S5^i—Rb1—H26A	141.4 (4)	O7—Fe3—O28W	86.12 (10)
S2^i—Rb1—H26A	138.4 (7)	O5—Fe3—Rb3^xi	124.67 (7)
O32W—Rb2—O15	105.28 (8)	O11—Fe3—Rb3^xi	127.20 (7)
O32W—Rb2—O23^iv	83.69 (8)	O8—Fe3—Rb3^xi	42.01 (7)
O15—Rb2—O23^iv	169.24 (7)	O6—Fe3—Rb3^xi	58.88 (7)
O32W—Rb2—O9^v	68.26 (8)	O7—Fe3—Rb3^xi	116.18 (7)
O15—Rb2—O9^v	73.98 (7)	O28W—Fe3—Rb3^xi	58.08 (8)
O23^iv—Rb2—O9^v	104.68 (6)	O13—S1—O25	112.36 (14)
O32W—Rb2—O2^iv	110.82 (8)	O13—S1—O6	109.00 (14)
O15—Rb2—O2^iv	104.52 (7)	O25—S1—O6	108.63 (14)
O23^iv—Rb2—O2^iv	77.11 (6)	O13—S1—O2	110.93 (15)
O9^v—Rb2—O2^iv	177.76 (6)	O25—S1—O2	107.07 (14)
O32W—Rb2—O18	77.05 (8)	O6—S1—O2	108.75 (13)
O15—Rb2—O18	47.36 (7)	O13—S1—Rb3^v	67.20 (11)
O23^iv—Rb2—O18	142.52 (7)	O25—S1—Rb3^v	96.07 (10)
O9^v—Rb2—O18	97.62 (6)	O6—S1—Rb3^v	52.93 (9)
O2^iv—Rb2—O18	80.15 (6)	O2—S1—Rb3^v	154.89 (10)
O32W—Rb2—O10^v	116.95 (7)	O13—S1—Rb2^x	122.48 (11)
O15—Rb2—O10^v	101.22 (7)	O25—S1—Rb2^x	56.40 (10)
O23^iv—Rb2—O10^v	68.96 (7)	O6—S1—Rb2^x	128.39 (10)
O9^v—Rb2—O10^v	66.00 (6)	O2—S1—Rb2^x	51.11 (9)
O2^iv—Rb2—O10^v	116.08 (6)	Rb3^v—S1—Rb2^x	152.34 (3)
O18—Rb2—O10^v	148.51 (6)	O13—S1—Rb3^xi	145.67 (11)
O32W—Rb2—O16^v	140.50 (8)	O25—S1—Rb3^xi	41.93 (10)
O15—Rb2—O16^v	59.38 (6)	O6—S1—Rb3^xi	72.16 (10)
O23^iv—Rb2—O16^v	109.91 (7)	O2—S1—Rb3^xi	100.35 (10)
O9^v—Rb2—O16^v	72.39 (7)	Rb3^v—S1—Rb3^xi	90.29 (2)
O2^iv—Rb2—O16^v	108.38 (6)	Rb2^x—S1—Rb3^xi	67.794 (17)
O18—Rb2—O16^v	105.35 (6)	O13—S1—Rb4^x	37.09 (10)
O10^v—Rb2—O16^v	45.26 (6)	O25—S1—Rb4^x	84.58 (10)
O32W—Rb2—O25^iv	66.31 (7)	O6—S1—Rb4^x	144.13 (10)
O15—Rb2—O25^iv	106.94 (7)	O2—S1—Rb4^x	98.19 (10)
O23^iv—Rb2—O25^iv	81.94 (7)	Rb3^v—S1—Rb4^x	93.48 (2)
O9^v—Rb2—O25^iv	132.97 (6)	Rb2^x—S1—Rb4^x	86.97 (2)
O2^iv—Rb2—O25^iv	45.63 (6)	Rb3^xi—S1—Rb4^x	126.42 (2)
O18—Rb2—O25^iv	60.95 (6)	O3—S2—O20	112.19 (15)
O10^v—Rb2—O25^iv	149.60 (6)	O3—S2—O17	109.35 (14)
O16^v—Rb2—O25^iv	149.84 (6)	O20—S2—O17	109.17 (14)
O32W—Rb2—S5	89.06 (7)	O3—S2—O11	110.70 (14)
O15—Rb2—S5	23.46 (5)	O20—S2—O11	107.25 (14)
O23^iv—Rb2—S5	166.77 (5)	O17—S2—O11	108.07 (13)
O9^v—Rb2—S5	82.69 (5)	O3—S2—Rb3^v	41.01 (10)
O2^iv—Rb2—S5	95.29 (5)	O20—S2—Rb3^v	110.11 (10)
O18—Rb2—S5	24.26 (5)	O17—S2—Rb3^v	138.21 (10)
O10^v—Rb2—S5	124.27 (5)	O11—S2—Rb3^v	72.96 (9)
O16^v—Rb2—S5	82.65 (5)	O3—S2—Rb5	29.34 (10)
O25^iv—Rb2—S5	85.01 (5)	O20—S2—Rb5	128.92 (10)
O32W—Rb2—O10^iv	121.84 (8)	O17—S2—Rb5	80.41 (9)
O15—Rb2—O10^iv	131.19 (6)	O11—S2—Rb5	117.23 (10)
O23^iv—Rb2—O10^iv	42.38 (6)	Rb3^v—S2—Rb5	64.054 (17)
O9^v—Rb2—O10^iv	132.86 (6)	O3—S2—Rb1^i	84.73 (10)
O2^iv—Rb2—O10^iv	49.38 (6)	O20—S2—Rb1^i	88.25 (10)
O18—Rb2—O10^iv	129.16 (6)	O17—S2—Rb1^i	42.60 (9)
O10^v—Rb2—O10^iv	69.73 (7)	O11—S2—Rb1^i	150.66 (10)
O16^v—Rb2—O10^iv	87.87 (6)	Rb3^v—S2—Rb1^i	125.73 (2)
O25^iv—Rb2—O10^iv	83.02 (6)	Rb5—S2—Rb1^i	64.949 (18)
S5—Rb2—O10^iv	137.83 (4)	O3—S2—Rb1	141.39 (11)
O32W—Rb2—O27W^iv	159.77 (8)	O20—S2—Rb1	31.40 (10)
O15—Rb2—O27W^iv	85.05 (6)	O17—S2—Rb1	99.55 (10)
O23^iv—Rb2—O27W^iv	88.28 (6)	O11—S2—Rb1	82.74 (9)
O9^v—Rb2—O27W^iv	131.90 (6)	Rb3^v—S2—Rb1	121.54 (2)
O2^iv—Rb2—O27W^iv	49.11 (6)	Rb5—S2—Rb1	159.23 (3)
O18—Rb2—O27W^iv	98.88 (6)	Rb1^i—S2—Rb1	100.87 (2)
O10^v—Rb2—O27W^iv	76.81 (6)	O16—S3—O23	112.26 (14)
O16^v—Rb2—O27W^iv	59.73 (6)	O16—S3—O8	111.16 (14)
O25^iv—Rb2—O27W^iv	94.23 (6)	O23—S3—O8	107.43 (14)
S5—Rb2—O27W^iv	94.91 (4)	O16—S3—O10	108.70 (14)
O10^iv—Rb2—O27W^iv	46.21 (5)	O23—S3—O10	108.82 (14)
O32W—Rb2—H32B	14.0 (5)	O8—S3—O10	108.38 (13)
O15—Rb2—H32B	115.2 (8)	O16—S3—Rb2^vi	59.17 (10)
O23^iv—Rb2—H32B	72.6 (8)	O23—S3—Rb2^vi	98.72 (10)
O9^v—Rb2—H32B	64.5 (9)	O8—S3—Rb2^vi	153.72 (10)
O2^iv—Rb2—H32B	115.1 (9)	O10—S3—Rb2^vi	59.08 (9)
O18—Rb2—H32B	91.0 (6)	O16—S3—Rb3^xi	124.03 (11)
O10^v—Rb2—H32B	104.2 (6)	O23—S3—Rb3^xi	55.49 (10)
O16^v—Rb2—H32B	135.6 (8)	O8—S3—Rb3^xi	52.21 (9)
O25^iv—Rb2—H32B	73.9 (8)	O10—S3—Rb3^xi	127.20 (10)
S5—Rb2—H32B	101.6 (7)	Rb2^vi—S3—Rb3^xi	154.07 (3)
O10^iv—Rb2—H32B	113.4 (8)	O16—S3—Rb2^x	145.57 (11)
O27W^iv—Rb2—H32B	158.6 (9)	O23—S3—Rb2^x	43.44 (10)
O22—Rb3—O25^ii	168.73 (7)	O8—S3—Rb2^x	101.05 (9)
O22—Rb3—O3^vi	76.43 (7)	O10—S3—Rb2^x	70.56 (9)
O25^ii—Rb3—O3^vi	113.09 (7)	Rb2^vi—S3—Rb2^x	96.04 (2)
O22—Rb3—O6^vi	102.34 (7)	Rb3^xi—S3—Rb2^x	67.770 (16)
O25^ii—Rb3—O6^vi	76.88 (7)	O16—S3—Rb5^vi	34.26 (10)
O3^vi—Rb3—O6^vi	68.26 (7)	O23—S3—Rb5^vi	146.52 (10)
O22—Rb3—O8^ii	93.67 (7)	O8—S3—Rb5^vi	91.48 (9)
O25^ii—Rb3—O8^ii	77.15 (6)	O10—S3—Rb5^vi	90.11 (10)
O3^vi—Rb3—O8^ii	169.49 (7)	Rb2^vi—S3—Rb5^vi	67.033 (19)
O6^vi—Rb3—O8^ii	118.12 (6)	Rb3^xi—S3—Rb5^vi	132.20 (3)
O22—Rb3—O32W^vii	123.63 (7)	Rb2^x—S3—Rb5^vi	159.44 (3)
O25^ii—Rb3—O32W^vii	66.88 (7)	O22—S4—O24	112.17 (15)
O3^vi—Rb3—O32W^vii	69.74 (7)	O22—S4—O4	109.07 (14)
O6^vi—Rb3—O32W^vii	105.04 (7)	O24—S4—O4	108.59 (14)
O8^ii—Rb3—O32W^vii	114.27 (7)	O22—S4—O7	108.88 (14)
O22—Rb3—O23^ii	95.17 (7)	O24—S4—O7	110.12 (14)
O25^ii—Rb3—O23^ii	83.18 (7)	O4—S4—O7	107.91 (13)
O3^vi—Rb3—O23^ii	130.56 (7)	O22—S4—Rb5^vi	45.75 (10)
O6^vi—Rb3—O23^ii	157.48 (6)	O24—S4—Rb5^vi	136.33 (10)
O8^ii—Rb3—O23^ii	45.80 (6)	O4—S4—Rb5^vi	114.32 (10)
O32W^vii—Rb3—O23^ii	75.97 (7)	O7—S4—Rb5^vi	64.04 (9)
O22—Rb3—O13^vi	60.09 (7)	O22—S4—Rb3	35.78 (11)
O25^ii—Rb3—O13^vi	115.96 (7)	O24—S4—Rb3	77.50 (10)
O3^vi—Rb3—O13^vi	71.35 (7)	O4—S4—Rb3	131.27 (10)
O6^vi—Rb3—O13^vi	43.89 (6)	O7—S4—Rb3	115.05 (9)
O8^ii—Rb3—O13^vi	106.95 (6)	Rb5^vi—S4—Rb3	68.59 (2)
O32W^vii—Rb3—O13^vi	137.77 (7)	O15—S5—O18	111.83 (15)
O23^ii—Rb3—O13^vi	144.76 (6)	O15—S5—O12	110.16 (14)
O22—Rb3—O30W	74.56 (7)	O18—S5—O12	108.27 (14)
O25^ii—Rb3—O30W	113.80 (7)	O15—S5—O1	109.27 (14)
O3^vi—Rb3—O30W	69.82 (7)	O18—S5—O1	109.28 (14)
O6^vi—Rb3—O30W	137.41 (7)	O12—S5—O1	107.95 (13)
O8^ii—Rb3—O30W	104.46 (6)	O15—S5—Rb4	126.76 (10)
O32W^vii—Rb3—O30W	52.15 (7)	O18—S5—Rb4	49.63 (10)
O23^ii—Rb3—O30W	61.08 (6)	O12—S5—Rb4	58.65 (9)
O13^vi—Rb3—O30W	125.44 (6)	O1—S5—Rb4	123.86 (10)
O22—Rb3—O28W^ii	80.62 (7)	O15—S5—Rb2	51.90 (10)
O25^ii—Rb3—O28W^ii	88.32 (6)	O18—S5—Rb2	61.16 (10)
O3^vi—Rb3—O28W^ii	131.70 (7)	O12—S5—Rb2	136.13 (9)
O6^vi—Rb3—O28W^ii	76.13 (6)	O1—S5—Rb2	115.75 (9)
O8^ii—Rb3—O28W^ii	48.02 (6)	Rb4—S5—Rb2	97.74 (2)
O32W^vii—Rb3—O28W^ii	153.67 (7)	O15—S5—Rb5	31.88 (10)
O23^ii—Rb3—O28W^ii	93.10 (6)	O18—S5—Rb5	127.92 (10)
O13^vi—Rb3—O28W^ii	60.35 (6)	O12—S5—Rb5	118.57 (10)
O30W—Rb3—O28W^ii	141.56 (6)	O1—S5—Rb5	77.58 (9)
O22—Rb3—O6^ii	126.90 (6)	Rb4—S5—Rb5	158.56 (3)
O25^ii—Rb3—O6^ii	41.88 (6)	Rb2—S5—Rb5	69.431 (19)
O3^vi—Rb3—O6^ii	140.13 (6)	O15—S5—Rb1^i	41.95 (10)
O6^vi—Rb3—O6^ii	74.69 (7)	O18—S5—Rb1^i	112.27 (10)
O8^ii—Rb3—O6^ii	49.37 (6)	O12—S5—Rb1^i	70.75 (9)
O32W^vii—Rb3—O6^ii	107.58 (7)	O1—S5—Rb1^i	136.42 (10)
O23^ii—Rb3—O6^ii	83.52 (6)	Rb4—S5—Rb1^i	93.57 (2)
O13^vi—Rb3—O6^ii	92.04 (6)	Rb2—S5—Rb1^i	75.081 (18)
O30W—Rb3—O6^ii	141.46 (6)	Rb5—S5—Rb1^i	66.976 (19)
O28W^ii—Rb3—O6^ii	46.68 (5)	O9—S6—O14	112.79 (15)
O22—Rb3—S1^vi	83.42 (6)	O9—S6—O21	110.77 (14)
O25^ii—Rb3—S1^vi	92.75 (5)	O14—S6—O21	107.72 (14)
O3^vi—Rb3—S1^vi	76.70 (5)	O9—S6—O19	108.71 (14)
O6^vi—Rb3—S1^vi	23.57 (5)	O14—S6—O19	107.91 (14)
O8^ii—Rb3—S1^vi	105.99 (5)	O21—S6—O19	108.85 (13)
O32W^vii—Rb3—S1^vi	127.95 (6)	O9—S6—Rb4^ix	83.16 (10)
O23^ii—Rb3—S1^vi	151.73 (5)	O14—S6—Rb4^ix	67.41 (10)
O13^vi—Rb3—S1^vi	23.39 (4)	O21—S6—Rb4^ix	165.81 (10)
O30W—Rb3—S1^vi	143.26 (5)	O19—S6—Rb4^ix	62.30 (9)
O28W^ii—Rb3—S1^vi	58.75 (4)	O9—S6—Rb5^vi	34.64 (10)
O6^ii—Rb3—S1^vi	75.16 (4)	O14—S6—Rb5^vi	131.42 (10)
O18—Rb4—O33W^viii	98.64 (8)	O21—S6—Rb5^vi	117.30 (10)
O18—Rb4—O31W	81.13 (8)	O19—S6—Rb5^vi	74.69 (10)
O33W^viii—Rb4—O31W	153.44 (9)	Rb4^ix—S6—Rb5^vi	72.48 (2)
O18—Rb4—O13^iv	84.90 (7)	O9—S6—Rb4	159.05 (11)
O33W^viii—Rb4—O13^iv	81.71 (8)	O14—S6—Rb4	46.70 (10)
O31W—Rb4—O13^iv	71.79 (8)	O21—S6—Rb4	77.56 (9)
O18—Rb4—O19^ix	174.73 (7)	O19—S6—Rb4	85.36 (10)
O33W^viii—Rb4—O19^ix	82.07 (7)	Rb4^ix—S6—Rb4	90.26 (2)
O31W—Rb4—O19^ix	100.60 (8)	Rb5^vi—S6—Rb4	158.02 (3)
O13^iv—Rb4—O19^ix	100.37 (7)	S5—O1—Fe1	129.72 (14)
O18—Rb4—O12	49.72 (7)	S1—O2—Fe1	137.42 (15)
O33W^viii—Rb4—O12	130.32 (8)	S1—O2—Rb2^x	105.99 (11)
O31W—Rb4—O12	69.10 (7)	Fe1—O2—Rb2^x	112.31 (9)
O13^iv—Rb4—O12	122.99 (7)	S2—O3—Rb5	135.51 (14)
O19^ix—Rb4—O12	126.14 (7)	S2—O3—Rb3^v	120.05 (13)
O18—Rb4—O14^ix	129.64 (7)	Rb5—O3—Rb3^v	93.34 (7)
O33W^viii—Rb4—O14^ix	124.97 (8)	S4—O4—Fe2	132.70 (14)
O31W—Rb4—O14^ix	70.50 (7)	Fe1—O5—Fe3	120.54 (12)
O13^iv—Rb4—O14^ix	121.73 (7)	Fe1—O5—Fe2	121.33 (12)
O19^ix—Rb4—O14^ix	47.42 (7)	Fe3—O5—Fe2	118.12 (11)
O12—Rb4—O14^ix	81.04 (6)	S1—O6—Fe3	133.22 (15)
O18—Rb4—O14	105.02 (7)	S1—O6—Rb3^v	103.50 (11)
O33W^viii—Rb4—O14	77.42 (8)	Fe3—O6—Rb3^v	122.14 (10)
O31W—Rb4—O14	128.55 (8)	S1—O6—Rb3^xi	84.49 (10)
O13^iv—Rb4—O14	157.97 (7)	Fe3—O6—Rb3^xi	92.35 (8)
O19^ix—Rb4—O14	69.98 (6)	Rb3^v—O6—Rb3^xi	105.31 (7)
O12—Rb4—O14	76.88 (6)	S4—O7—Fe3	127.92 (14)
O14^ix—Rb4—O14	66.94 (8)	S4—O7—Rb5^vi	90.26 (10)
O18—Rb4—S6^ix	152.01 (6)	Fe3—O7—Rb5^vi	128.84 (10)
O33W^viii—Rb4—S6^ix	109.21 (6)	S3—O8—Fe3	139.66 (15)
O31W—Rb4—S6^ix	75.27 (6)	S3—O8—Rb3^xi	104.75 (11)
O13^iv—Rb4—S6^ix	101.50 (5)	Fe3—O8—Rb3^xi	111.58 (9)
O19^ix—Rb4—S6^ix	27.25 (5)	S6—O9—Rb5^vi	127.83 (14)
O12—Rb4—S6^ix	106.65 (5)	S6—O9—Rb2^vi	127.23 (13)
O14^ix—Rb4—S6^ix	26.28 (5)	Rb5^vi—O9—Rb2^vi	93.17 (7)
O14—Rb4—S6^ix	79.10 (5)	S6—O9—Rb4^ix	71.98 (9)
O18—Rb4—O9^ix	138.87 (7)	Rb5^vi—O9—Rb4^ix	85.38 (6)
O33W^viii—Rb4—O9^ix	115.79 (7)	Rb2^vi—O9—Rb4^ix	153.02 (8)
O31W—Rb4—O9^ix	57.96 (7)	S3—O10—Fe1	131.81 (15)
O13^iv—Rb4—O9^ix	78.89 (6)	S3—O10—Rb2^vi	96.44 (10)
O19^ix—Rb4—O9^ix	43.59 (6)	Fe1—O10—Rb2^vi	128.06 (10)
O12—Rb4—O9^ix	111.31 (6)	S3—O10—Rb2^x	85.97 (10)
O14^ix—Rb4—O9^ix	43.48 (6)	Fe1—O10—Rb2^x	93.49 (8)
O14—Rb4—O9^ix	103.94 (6)	Rb2^vi—O10—Rb2^x	110.27 (7)
S6^ix—Rb4—O9^ix	24.86 (4)	S2—O11—Fe3	136.30 (15)
O18—Rb4—S5	23.98 (5)	S5—O12—Fe2	133.04 (14)
O33W^viii—Rb4—S5	115.71 (6)	S5—O12—Rb4	95.61 (11)
O31W—Rb4—S5	73.58 (6)	Fe2—O12—Rb4	129.29 (10)
O13^iv—Rb4—S5	103.66 (5)	S5—O12—Rb1^i	86.16 (10)
O19^ix—Rb4—S5	151.81 (5)	Fe2—O12—Rb1^i	91.83 (8)
O12—Rb4—S5	25.74 (4)	Rb4—O12—Rb1^i	107.13 (6)
O14^ix—Rb4—S5	106.21 (5)	S1—O13—Rb5	136.52 (14)
O14—Rb4—S5	91.77 (5)	S1—O13—Rb4^x	125.38 (14)
S6^ix—Rb4—S5	130.83 (3)	Rb5—O13—Rb4^x	93.88 (7)
O9^ix—Rb4—S5	128.24 (5)	S1—O13—Rb3^v	89.41 (11)
O18—Rb4—S6	87.48 (5)	Rb5—O13—Rb3^v	82.14 (6)
O33W^viii—Rb4—S6	89.93 (6)	Rb4^x—O13—Rb3^v	123.24 (8)
O31W—Rb4—S6	116.51 (6)	S6—O14—Rb4^ix	86.31 (11)
O13^iv—Rb4—S6	167.70 (5)	S6—O14—Rb4	112.98 (12)
O19^ix—Rb4—S6	87.30 (5)	Rb4^ix—O14—Rb4	113.06 (8)
O12—Rb4—S6	56.93 (5)	S5—O15—Rb5	131.29 (14)
O14^ix—Rb4—S6	70.50 (5)	S5—O15—Rb2	104.63 (13)
O14—Rb4—S6	20.32 (5)	Rb5—O15—Rb2	97.78 (7)
S6^ix—Rb4—S6	89.73 (2)	S5—O15—Rb1^i	118.49 (13)
O9^ix—Rb4—S6	113.02 (4)	Rb5—O15—Rb1^i	97.77 (8)
S5—Rb4—S6	71.83 (2)	Rb2—O15—Rb1^i	101.84 (7)
O18—Rb4—H31A	78.0 (8)	S3—O16—Rb5^vi	128.98 (14)
O33W^viii—Rb4—H31A	139.1 (6)	S3—O16—Rb1^xi	136.25 (14)
O31W—Rb4—H31A	14.7 (6)	Rb5^vi—O16—Rb1^xi	93.00 (7)
O13^iv—Rb4—H31A	57.4 (6)	S3—O16—Rb2^vi	97.35 (12)
O19^ix—Rb4—H31A	105.0 (8)	Rb5^vi—O16—Rb2^vi	88.44 (7)
O12—Rb4—H31A	78.2 (8)	Rb1^xi—O16—Rb2^vi	95.27 (7)
O14^ix—Rb4—H31A	82.8 (6)	S2—O17—Fe2	129.72 (14)
O14—Rb4—H31A	143.2 (6)	S2—O17—Rb1^i	117.49 (12)
S6^ix—Rb4—H31A	82.7 (7)	Fe2—O17—Rb1^i	112.72 (9)
O9^ix—Rb4—H31A	61.4 (8)	S5—O18—Rb4	106.39 (12)
S5—Rb4—H31A	76.5 (9)	S5—O18—Rb2	94.58 (12)
S6—Rb4—H31A	130.1 (7)	Rb4—O18—Rb2	128.17 (8)
O18—Rb4—H31B	96.2 (6)	S6—O19—Fe2	131.56 (14)
O33W^viii—Rb4—H31B	152.5 (9)	S6—O19—Rb4^ix	90.45 (11)
O31W—Rb4—H31B	15.5 (5)	Fe2—O19—Rb4^ix	136.26 (10)
O13^iv—Rb4—H31B	76.7 (8)	S2—O20—Rb1	133.03 (13)
O19^ix—Rb4—H31B	85.3 (6)	S6—O21—Fe1	132.46 (14)
O12—Rb4—H31B	76.5 (9)	S4—O22—Rb5^vi	111.33 (13)
O14^ix—Rb4—H31B	57.1 (6)	S4—O22—Rb3	126.42 (15)
O14—Rb4—H31B	120.6 (7)	Rb5^vi—O22—Rb3	98.26 (8)
S6^ix—Rb4—H31B	59.7 (5)	S3—O23—Rb2^x	116.14 (12)
O9^ix—Rb4—H31B	43.4 (7)	S3—O23—Rb3^xi	101.67 (12)
S5—Rb4—H31B	86.1 (7)	Rb2^x—O23—Rb3^xi	87.83 (6)
S6—Rb4—H31B	113.7 (8)	S4—O24—Rb1	122.69 (13)
H31A—Rb4—H31B	25.8 (7)	S1—O25—Rb3^xi	117.94 (13)
O15—Rb5—O22^v	169.50 (8)	S1—O25—Rb2^x	100.74 (12)
O15—Rb5—O3	91.06 (8)	Rb3^xi—O25—Rb2^x	88.02 (6)
O22^v—Rb5—O3	81.89 (8)	Rb1—O26W—H26A	88 (3)
O15—Rb5—O9^v	81.67 (7)	Rb1—O26W—H26B	158 (3)
O22^v—Rb5—O9^v	104.24 (8)	H26A—O26W—H26B	110 (4)
O3—Rb5—O9^v	169.65 (8)	Fe1—O27W—Rb1^viii	151.01 (11)
O15—Rb5—O16^v	65.75 (7)	Fe1—O27W—Rb2^x	91.41 (8)
O22^v—Rb5—O16^v	123.36 (8)	Rb1^viii—O27W—Rb2^x	81.53 (5)
O3—Rb5—O16^v	103.04 (8)	Fe1—O27W—H27A	116 (3)
O9^v—Rb5—O16^v	80.75 (7)	Rb1^viii—O27W—H27A	59 (3)
O15—Rb5—O13	103.20 (8)	Rb2^x—O27W—H27A	138 (3)
O22^v—Rb5—O13	68.27 (7)	Fe1—O27W—H27B	115 (3)
O3—Rb5—O13	82.39 (8)	Rb1^viii—O27W—H27B	92 (3)
O9^v—Rb5—O13	92.06 (7)	Rb2^x—O27W—H27B	81 (3)
O16^v—Rb5—O13	167.46 (8)	H27A—O27W—H27B	111 (4)
O15—Rb5—O7^v	140.55 (7)	Fe3—O28W—Rb3^xi	92.76 (9)
O22^v—Rb5—O7^v	48.32 (7)	Fe3—O28W—H28A	124 (3)
O3—Rb5—O7^v	93.58 (7)	Rb3^xi—O28W—H28A	90 (3)
O9^v—Rb5—O7^v	96.72 (7)	Fe3—O28W—H28B	120 (3)
O16^v—Rb5—O7^v	75.05 (7)	Rb3^xi—O28W—H28B	79 (3)
O13—Rb5—O7^v	116.24 (7)	H28A—O28W—H28B	115 (4)
O15—Rb5—S4^v	166.22 (6)	Fe2—O29W—Rb1^i	89.81 (8)
O22^v—Rb5—S4^v	22.92 (5)	Fe2—O29W—H29A	125 (3)
O3—Rb5—S4^v	89.88 (6)	Rb1^i—O29W—H29A	57 (3)
O9^v—Rb5—S4^v	98.95 (6)	Fe2—O29W—H29B	123 (3)
O16^v—Rb5—S4^v	100.67 (5)	Rb1^i—O29W—H29B	111 (3)
O13—Rb5—S4^v	90.54 (5)	H29A—O29W—H29B	109 (4)
O7^v—Rb5—S4^v	25.70 (4)	Rb3—O30W—H30A	75 (3)
O15—Rb5—S5	16.84 (5)	Rb3—O30W—H30B	132 (3)
O22^v—Rb5—S5	153.99 (6)	H30A—O30W—H30B	106 (3)
O3—Rb5—S5	89.32 (6)	Rb4—O31W—Rb1^i	124.68 (9)
O9^v—Rb5—S5	81.58 (5)	Rb4—O31W—H31A	110 (3)
O16^v—Rb5—S5	82.43 (5)	Rb1^i—O31W—H31A	98 (3)
O13—Rb5—S5	86.37 (5)	Rb4—O31W—H31B	104 (3)
O7^v—Rb5—S5	157.38 (5)	Rb1^i—O31W—H31B	109 (4)
S4^v—Rb5—S5	176.89 (3)	H31A—O31W—H31B	110 (4)
O15—Rb5—S6^v	99.01 (6)	Rb2—O32W—Rb3^xii	89.16 (8)
O22^v—Rb5—S6^v	87.47 (6)	Rb2—O32W—H32A	134 (3)
O3—Rb5—S6^v	168.84 (6)	Rb3^xii—O32W—H32A	98 (3)
O9^v—Rb5—S6^v	17.53 (5)	Rb2—O32W—H32B	114 (3)
O16^v—Rb5—S6^v	85.60 (5)	Rb3^xii—O32W—H32B	75 (4)
O13—Rb5—S6^v	90.58 (5)	H32A—O32W—H32B	112 (4)
O7^v—Rb5—S6^v	81.73 (5)	Rb4^iii—O33W—H33A	109 (4)
S4^v—Rb5—S6^v	81.50 (2)	Rb4^iii—O33W—H33B	107 (3)
S5—Rb5—S6^v	98.91 (2)	H33A—O33W—H33B	108 (4)
O15—Rb5—S2	76.06 (6)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+3/2, y−1/2, −z+3/2; (iii) x−1/2, −y+3/2, z+1/2; (iv) −x+3/2, y−1/2, −z+1/2; (v) x−1/2, −y+3/2, z−1/2; (vi) x+1/2, −y+3/2, z+1/2; (vii) x, y, z+1; (viii) x+1/2, −y+3/2, z−1/2; (ix) −x+2, −y+1, −z+1; (x) −x+3/2, y+1/2, −z+1/2; (xi) −x+3/2, y+1/2, −z+3/2; (xii) x, y, z−1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O27W—H27A···O26W^viii	0.90 (2)	1.83 (2)	2.717 (4)	172 (5)
O27W—H27B···O23^xiii	0.88 (2)	1.85 (2)	2.728 (3)	175 (5)
O28W—H28A···O33W	0.89 (2)	1.76 (2)	2.644 (4)	177 (5)
O28W—H28B···O25^xiv	0.88 (2)	1.80 (2)	2.670 (3)	174 (5)
O29W—H29A···O20^i	0.89 (2)	1.80 (2)	2.671 (3)	169 (5)
O29W—H29B···O14^ix	0.89 (2)	1.87 (2)	2.740 (3)	168 (5)
O26W—H26B···O18^iii	0.89 (2)	1.86 (2)	2.729 (4)	163 (5)
O30W—H30A···O24	0.90 (2)	1.92 (2)	2.821 (4)	172 (4)
O30W—H30B···O21^iii	0.89 (2)	2.13 (2)	3.008 (4)	169 (5)
O30W—H30B···O14^iii	0.89 (2)	2.57 (4)	3.127 (4)	121 (4)
O32W—H32A···O20^viii	0.88 (2)	2.49 (4)	3.129 (4)	130 (4)
O32W—H32A···O26W^viii	0.88 (2)	2.46 (4)	3.117 (4)	132 (4)
O33W—H33A···O30W	0.89 (2)	1.96 (2)	2.801 (4)	158 (5)
O33W—H33B···O4^xi	0.87 (2)	2.41 (2)	3.256 (4)	165 (5)
O33W—H33B···O22^xi	0.87 (2)	2.53 (4)	3.079 (4)	122 (4)

Symmetry codes: (i) −x+1, −y+1, −z+1; (iii) x−1/2, −y+3/2, z+1/2; (viii) x+1/2, −y+3/2, z−1/2; (ix) −x+2, −y+1, −z+1; (xi) −x+3/2, y+1/2, −z+3/2; (xiii) −x+2, −y+2, −z+1; (xiv) −x+1, −y+2, −z+1.

(V)

Crystal data

Cs5H10.50Fe4O34.75S7	F(000) = 6236
Mr = 1678.95	Dx = 2.433 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 31.105 (4) Å	Cell parameters from 9517 reflections
b = 19.033 (2) Å	θ = 2.6–30.5°
c = 15.5664 (19) Å	µ = 5.56 mm^−1
β = 95.798 (4)°	T = 100 K
V = 9168.5 (19) Å^3	Block, orange
Z = 8	0.12 × 0.10 × 0.08 mm

Data collection

Bruker D8 Venture Photon 2 diffractometer	8164 reflections with I > 2σ(I)
Radiation source: Incoatec IµS	Rint = 0.064
φ and ω scans	θmax = 26.5°, θmin = 2.1°
Absorption correction: multi-scan SADABS 2014/5 (Krause et al., 2015)	h = −39→39
Tmin = 0.755, Tmax = 1.000	k = −23→23
134104 measured reflections	l = −19→19
9499 independent reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.042	Hydrogen site location: difference Fourier map
wR(F^2) = 0.118	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0548P)^2 + 281.2568P] where P = (Fo^2 + 2Fc^2)/3
9499 reflections	(Δ/σ)max = 0.002
566 parameters	Δρmax = 2.37 e Å^−3
60 restraints	Δρmin = −1.44 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cs1	0.70876 (2)	0.98043 (2)	0.81145 (3)	0.01451 (11)
Cs2	0.67779 (2)	0.79330 (3)	1.00146 (3)	0.02034 (12)
Cs3	0.68924 (2)	0.33613 (2)	0.89004 (3)	0.02021 (12)
Cs4	0.54884 (2)	0.48771 (3)	0.62329 (3)	0.02181 (12)
Cs5A	0.500000	0.72723 (9)	0.750000	0.0346 (11)	0.774 (15)
Cs5B	0.4979 (3)	0.7387 (7)	0.7010 (15)	0.042 (3)	0.113 (7)
Cs6A	0.57664 (14)	0.89648 (19)	0.5589 (3)	0.0797 (12)	0.25
Cs6B	0.5679 (4)	0.9947 (8)	0.5528 (10)	0.063 (3)	0.0625
Cs6C	0.5987 (4)	0.8417 (7)	0.4078 (9)	0.055 (3)	0.0625
Cs6D	0.5588 (3)	0.7192 (4)	0.2812 (5)	0.0703 (19)	0.125
Fe1	0.68041 (3)	0.76573 (5)	0.65650 (6)	0.00740 (19)
Fe2	0.66352 (3)	0.55064 (5)	0.94519 (6)	0.00599 (18)
Fe3	0.62539 (3)	0.65836 (5)	0.77744 (6)	0.00676 (19)
Fe4	0.71774 (3)	0.63598 (5)	0.79714 (6)	0.00571 (18)
S1	0.75679 (5)	0.66118 (8)	0.61402 (10)	0.0072 (3)
S2	0.76645 (5)	0.52616 (8)	0.92897 (10)	0.0079 (3)
S3	0.65873 (5)	0.50444 (8)	0.75170 (10)	0.0070 (3)
S4	0.75412 (5)	0.79297 (8)	0.81998 (10)	0.0087 (3)
S5	0.59266 (5)	0.69222 (9)	0.57439 (10)	0.0111 (3)
S6	0.61338 (5)	0.82663 (8)	0.78561 (10)	0.0102 (3)
S7	0.56108 (5)	0.56924 (9)	0.88767 (11)	0.0130 (3)
O1	0.66942 (14)	0.6243 (2)	0.8679 (3)	0.0066 (9)
O2	0.54922 (18)	0.5110 (3)	0.8303 (4)	0.0232 (12)
O3	0.67522 (14)	0.6862 (2)	0.7218 (3)	0.0068 (9)
O4	0.62427 (14)	0.5572 (2)	0.7280 (3)	0.0088 (9)
O5	0.76615 (15)	0.5880 (2)	0.8683 (3)	0.0105 (9)
O6	0.70121 (15)	0.5374 (2)	0.7408 (3)	0.0089 (9)
O7	0.65771 (15)	0.4836 (2)	0.8439 (3)	0.0091 (9)
O8	0.76108 (15)	0.6459 (2)	0.7085 (3)	0.0085 (9)
O9	0.72669 (15)	0.5314 (2)	0.9743 (3)	0.0095 (9)
O10	0.73795 (15)	0.7261 (2)	0.8559 (3)	0.0100 (9)
O11	0.73022 (16)	0.7261 (2)	0.5967 (3)	0.0122 (10)
O12	0.55788 (18)	0.7364 (3)	0.5348 (4)	0.0236 (12)
O13	0.65107 (16)	0.4421 (2)	0.6994 (3)	0.0115 (9)
H13	0.627036	0.411502	0.715508	0.030*
O14	0.61694 (16)	0.7550 (2)	0.8262 (3)	0.0129 (10)
O15	0.63508 (16)	0.7266 (3)	0.5652 (3)	0.0147 (10)
O16	0.56768 (16)	0.8446 (3)	0.7640 (4)	0.0206 (11)
O17	0.75216 (16)	0.8463 (2)	0.8879 (3)	0.0126 (10)
O18	0.80036 (15)	0.6755 (2)	0.5900 (3)	0.0114 (9)
O19	0.59942 (15)	0.5509 (3)	0.9500 (3)	0.0119 (10)
O20	0.72456 (16)	0.8143 (2)	0.7428 (3)	0.0141 (10)
O21	0.58665 (15)	0.6837 (2)	0.6680 (3)	0.0117 (9)
O22	0.63482 (17)	0.8250 (2)	0.7037 (3)	0.0146 (10)
O23	0.76595 (17)	0.4610 (2)	0.8788 (3)	0.0151 (10)
O24	0.57310 (15)	0.6323 (3)	0.8372 (3)	0.0145 (10)
O25	0.73710 (16)	0.6021 (2)	0.5658 (3)	0.0141 (10)
O26	0.59221 (17)	0.6229 (3)	0.5329 (3)	0.0180 (11)
O27	0.80428 (16)	0.5320 (3)	0.9915 (3)	0.0152 (10)
O28	0.79775 (16)	0.7838 (3)	0.7966 (3)	0.0156 (10)
O29	0.63513 (17)	0.8762 (3)	0.8461 (3)	0.0184 (11)
O30	0.52569 (16)	0.5892 (3)	0.9374 (3)	0.0189 (11)
O31W	0.66900 (15)	0.6139 (2)	1.0515 (3)	0.0090 (9)
H31A	0.659 (2)	0.590 (3)	1.094 (3)	0.008 (18)*
H31B	0.6958 (14)	0.627 (5)	1.069 (5)	0.04 (3)*
O32W	0.68513 (16)	0.8499 (2)	0.5737 (3)	0.0111 (9)
H32A	0.692 (2)	0.839 (4)	0.522 (2)	0.01 (2)*
H32B	0.701 (3)	0.886 (4)	0.595 (5)	0.05 (3)*
O33W	0.66015 (15)	0.4642 (2)	1.0266 (3)	0.0103 (9)
H33A	0.6372 (14)	0.440 (4)	1.034 (5)	0.02 (2)*
H33B	0.6852 (12)	0.449 (4)	1.048 (5)	0.03 (3)*
O34W	0.4975 (8)	0.9334 (14)	0.5644 (12)	0.040 (7)	0.25
H34A	0.500100	0.946525	0.510400	0.030*	0.25
H34B	0.473 (5)	0.912 (17)	0.569 (7)	0.030*	0.25
O35W	0.5729 (5)	0.6257 (7)	0.3474 (8)	0.059 (4)	0.5
H35A	0.576880	0.621758	0.287827	0.030*	0.5
H35B	0.550703	0.589087	0.360229	0.030*	0.5
O36W	0.6107 (7)	0.7075 (9)	0.1899 (9)	0.025 (5)	0.25
H36A	0.613708	0.725945	0.244286	0.030*	0.25
H36B	0.610613	0.734324	0.140587	0.030*	0.25
O37W	0.5117 (8)	0.9056 (10)	0.6344 (19)	0.056 (8)	0.25
H37A	0.529958	0.860691	0.631463	0.030*	0.25
H37B	0.517488	0.950397	0.666813	0.030*	0.25
O38W	0.8523 (4)	0.6598 (8)	0.7931 (11)	0.046 (4)	0.5
H38A	0.875 (3)	0.687 (7)	0.801 (12)	0.030*	0.5
H38B	0.856 (5)	0.621 (5)	0.765 (11)	0.030*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.0212 (2)	0.0104 (2)	0.0126 (2)	−0.00336 (16)	0.00501 (16)	0.00089 (15)
Cs2	0.0203 (2)	0.0247 (2)	0.0153 (2)	−0.00002 (18)	−0.00164 (18)	0.00526 (18)
Cs3	0.0358 (3)	0.0109 (2)	0.0141 (2)	0.00916 (18)	0.00352 (19)	−0.00037 (16)
Cs4	0.0122 (2)	0.0383 (3)	0.0144 (2)	0.00273 (19)	−0.00125 (17)	−0.00786 (19)
Cs5A	0.0097 (5)	0.0161 (7)	0.077 (3)	0.000	0.0017 (10)	0.000
Cs5B	0.014 (3)	0.020 (3)	0.095 (8)	−0.004 (2)	0.014 (4)	−0.015 (5)
Cs6A	0.096 (3)	0.0558 (19)	0.079 (2)	0.0007 (19)	−0.034 (2)	0.0257 (18)
Cs6B	0.050 (5)	0.066 (5)	0.071 (5)	−0.006 (4)	0.006 (4)	0.022 (4)
Cs6C	0.043 (4)	0.060 (5)	0.062 (5)	0.005 (4)	0.008 (4)	0.023 (4)
Cs6D	0.082 (5)	0.066 (4)	0.063 (4)	0.008 (4)	0.010 (4)	0.001 (3)
Fe1	0.0117 (5)	0.0056 (4)	0.0050 (4)	−0.0006 (3)	0.0011 (3)	0.0011 (3)
Fe2	0.0088 (4)	0.0052 (4)	0.0040 (4)	−0.0005 (3)	0.0008 (3)	0.0007 (3)
Fe3	0.0079 (4)	0.0059 (4)	0.0065 (4)	0.0003 (3)	0.0011 (3)	0.0014 (3)
Fe4	0.0079 (4)	0.0049 (4)	0.0044 (4)	−0.0004 (3)	0.0009 (3)	0.0011 (3)
S1	0.0104 (8)	0.0066 (7)	0.0048 (7)	−0.0017 (6)	0.0019 (6)	−0.0001 (6)
S2	0.0094 (8)	0.0080 (7)	0.0064 (7)	0.0026 (6)	0.0008 (6)	0.0016 (6)
S3	0.0110 (8)	0.0060 (7)	0.0040 (7)	−0.0006 (6)	0.0012 (6)	0.0002 (5)
S4	0.0131 (8)	0.0076 (7)	0.0054 (7)	−0.0021 (6)	0.0005 (6)	−0.0012 (6)
S5	0.0123 (8)	0.0114 (8)	0.0088 (8)	0.0020 (6)	−0.0025 (6)	0.0003 (6)
S6	0.0117 (8)	0.0071 (7)	0.0122 (8)	0.0005 (6)	0.0035 (6)	−0.0006 (6)
S7	0.0106 (8)	0.0165 (8)	0.0118 (8)	−0.0014 (6)	0.0011 (6)	0.0032 (6)
O1	0.009 (2)	0.008 (2)	0.003 (2)	0.0010 (17)	0.0007 (16)	0.0021 (16)
O2	0.024 (3)	0.026 (3)	0.020 (3)	−0.012 (2)	0.004 (2)	−0.002 (2)
O3	0.010 (2)	0.007 (2)	0.004 (2)	−0.0007 (17)	0.0003 (17)	0.0018 (16)
O4	0.010 (2)	0.007 (2)	0.009 (2)	0.0002 (17)	−0.0015 (18)	0.0008 (17)
O5	0.012 (2)	0.008 (2)	0.012 (2)	0.0005 (18)	0.0011 (18)	0.0048 (18)
O6	0.012 (2)	0.007 (2)	0.007 (2)	−0.0003 (18)	0.0014 (18)	0.0001 (17)
O7	0.015 (2)	0.008 (2)	0.005 (2)	−0.0024 (18)	0.0026 (18)	0.0011 (17)
O8	0.012 (2)	0.010 (2)	0.004 (2)	−0.0011 (18)	0.0032 (17)	0.0013 (17)
O9	0.010 (2)	0.009 (2)	0.009 (2)	0.0021 (17)	0.0029 (18)	0.0013 (17)
O10	0.013 (2)	0.007 (2)	0.010 (2)	−0.0031 (18)	0.0028 (18)	0.0010 (17)
O11	0.015 (2)	0.011 (2)	0.011 (2)	0.0041 (19)	0.0055 (19)	0.0047 (18)
O12	0.022 (3)	0.025 (3)	0.022 (3)	0.011 (2)	−0.005 (2)	0.007 (2)
O13	0.020 (3)	0.007 (2)	0.008 (2)	−0.0030 (18)	0.0037 (19)	−0.0032 (18)
O14	0.020 (3)	0.009 (2)	0.011 (2)	0.0000 (19)	0.0056 (19)	0.0008 (18)
O15	0.020 (3)	0.015 (2)	0.008 (2)	−0.007 (2)	0.0004 (19)	0.0013 (19)
O16	0.010 (3)	0.019 (3)	0.033 (3)	0.004 (2)	0.002 (2)	0.002 (2)
O17	0.017 (3)	0.012 (2)	0.009 (2)	−0.0022 (19)	0.0016 (19)	−0.0037 (18)
O18	0.014 (2)	0.013 (2)	0.008 (2)	−0.0022 (19)	0.0040 (18)	0.0011 (18)
O19	0.009 (2)	0.018 (2)	0.009 (2)	−0.0014 (19)	−0.0007 (18)	0.0028 (19)
O20	0.022 (3)	0.010 (2)	0.010 (2)	−0.005 (2)	−0.004 (2)	0.0025 (18)
O21	0.013 (2)	0.015 (2)	0.008 (2)	−0.0012 (19)	0.0017 (18)	0.0015 (18)
O22	0.024 (3)	0.009 (2)	0.012 (2)	0.008 (2)	0.009 (2)	0.0061 (18)
O23	0.026 (3)	0.011 (2)	0.009 (2)	0.005 (2)	0.002 (2)	−0.0006 (18)
O24	0.011 (2)	0.017 (2)	0.016 (2)	0.0025 (19)	0.0035 (19)	0.008 (2)
O25	0.016 (3)	0.012 (2)	0.013 (2)	−0.0051 (19)	−0.0006 (19)	−0.0064 (19)
O26	0.018 (3)	0.014 (2)	0.022 (3)	−0.001 (2)	−0.001 (2)	−0.006 (2)
O27	0.011 (2)	0.023 (3)	0.011 (2)	0.001 (2)	−0.0024 (19)	0.003 (2)
O28	0.014 (3)	0.016 (2)	0.017 (3)	−0.005 (2)	0.007 (2)	−0.007 (2)
O29	0.025 (3)	0.013 (2)	0.017 (3)	−0.005 (2)	0.001 (2)	−0.005 (2)
O30	0.011 (2)	0.028 (3)	0.019 (3)	0.003 (2)	0.008 (2)	0.007 (2)
O31W	0.014 (2)	0.009 (2)	0.004 (2)	−0.0023 (18)	0.0018 (18)	−0.0012 (17)
O32W	0.019 (3)	0.008 (2)	0.007 (2)	−0.0024 (19)	0.0030 (19)	0.0008 (18)
O33W	0.010 (2)	0.009 (2)	0.012 (2)	0.0004 (18)	0.0012 (19)	0.0037 (18)
O34W	0.021 (13)	0.041 (15)	0.057 (18)	0.007 (11)	−0.004 (12)	0.030 (14)
O35W	0.085 (8)	0.020 (6)	0.064 (8)	0.008 (6)	−0.023 (7)	−0.008 (6)
O36W	0.011 (8)	0.023 (8)	0.040 (9)	0.011 (7)	0.002 (7)	−0.008 (7)
O37W	0.057 (9)	0.055 (9)	0.055 (9)	−0.004 (4)	0.000 (4)	0.008 (4)
O38W	0.013 (6)	0.051 (9)	0.071 (11)	0.011 (6)	−0.011 (6)	−0.007 (8)

Geometric parameters (Å, º)

Cs1—O17	3.071 (5)	Cs6A—S5	3.924 (4)
Cs1—O29	3.118 (5)	Cs6A—Fe1	4.234 (4)
Cs1—O27^i	3.143 (5)	Cs6B—Cs6B^vii	4.38 (3)
Cs1—O23^ii	3.162 (5)	Cs6C—O18^viii	3.153 (13)
Cs1—O6^ii	3.184 (5)	Cs6C—O12	3.170 (13)
Cs1—O8^ii	3.309 (4)	Cs6C—O15	3.394 (12)
Cs1—O25^ii	3.347 (5)	Cs6C—O32W	3.538 (14)
Cs1—O20	3.388 (5)	Cs6C—S5	3.867 (12)
Cs1—O5^ii	3.615 (5)	Cs6C—H32A	3.25 (8)
Cs1—O9^i	3.722 (5)	Cs6D—Cs6D^ix	3.685 (17)
Cs1—S1^ii	3.7520 (16)	Fe1—O3	1.839 (4)
Cs1—S4	3.8340 (17)	Fe1—O22	2.009 (5)
Cs2—O29	3.074 (5)	Fe1—O11	2.032 (5)
Cs2—O17	3.212 (5)	Fe1—O15	2.039 (5)
Cs2—O14	3.243 (5)	Fe1—O20	2.043 (5)
Cs2—O10^i	3.280 (5)	Fe1—O32W	2.071 (5)
Cs2—O10	3.336 (5)	Fe2—O1	1.867 (4)
Cs2—O27^i	3.372 (5)	Fe2—O19	2.003 (5)
Cs2—O5^i	3.397 (5)	Fe2—O9	2.005 (5)
Cs2—O28^i	3.483 (5)	Fe2—O7	2.022 (4)
Cs2—O31W	3.518 (5)	Fe2—O31W	2.040 (4)
Cs2—O38W^i	3.535 (17)	Fe2—O33W	2.086 (5)
Cs2—S4^i	3.7038 (17)	Fe3—O3	1.925 (4)
Cs2—O17^i	3.743 (5)	Fe3—O1	1.973 (4)
Cs2—H31B	3.36 (10)	Fe3—O24	2.016 (5)
Cs3—O7	3.035 (4)	Fe3—O14	2.017 (5)
Cs3—O18^iii	3.086 (5)	Fe3—O21	2.042 (5)
Cs3—O28^iii	3.136 (5)	Fe3—O4	2.073 (4)
Cs3—O25^iv	3.203 (5)	Fe3—Fe4	2.8894 (13)
Cs3—O11^iii	3.256 (5)	Fe4—O3	1.930 (4)
Cs3—O23	3.385 (5)	Fe4—O1	1.964 (4)
Cs3—O33W	3.415 (5)	Fe4—O5	1.997 (5)
Cs3—O11^iv	3.542 (5)	Fe4—O10	2.014 (5)
Cs3—O15^iv	3.553 (5)	Fe4—O8	2.033 (4)
Cs3—O20^iii	3.572 (5)	Fe4—O6	2.113 (5)
Cs3—O13	3.684 (5)	S1—O25	1.453 (5)
Cs3—O35W^iv	3.686 (15)	S1—O18	1.467 (5)
Cs3—H33B	3.29 (9)	S1—O8	1.492 (4)
Cs4—O4	3.023 (4)	S1—O11	1.496 (5)
Cs4—O30^v	3.092 (5)	S2—O27	1.454 (5)
Cs4—O2^v	3.235 (6)	S2—O23	1.464 (5)
Cs4—O2	3.251 (5)	S2—O9	1.488 (5)
Cs4—O30^vi	3.257 (5)	S2—O5	1.509 (5)
Cs4—O26	3.287 (5)	S3—O13	1.446 (5)
Cs4—O19^vi	3.339 (5)	S3—O4	1.487 (5)
Cs4—O13	3.392 (5)	S3—O6	1.488 (5)
Cs4—S7^v	3.7428 (18)	S3—O7	1.493 (5)
Cs4—S3	3.7947 (17)	S4—O28	1.451 (5)
Cs4—S7^vi	3.8801 (18)	S4—O17	1.471 (5)
Cs4—Cs6D^iv	4.635 (8)	S4—O20	1.493 (5)
Cs4—H13	3.0619 (5)	S4—O10	1.498 (5)
Cs5A—O16	3.062 (5)	S5—O12	1.456 (5)
Cs5A—O16^v	3.062 (5)	S5—O26	1.468 (5)
Cs5A—O24	3.107 (5)	S5—O15	1.493 (5)
Cs5A—O24^v	3.108 (5)	S5—O21	1.497 (5)
Cs5A—O21	3.205 (5)	S6—O29	1.452 (5)
Cs5A—O21^v	3.205 (5)	S6—O16	1.468 (5)
Cs5A—O14	3.748 (5)	S6—O22	1.498 (5)
Cs5A—O14^v	3.748 (5)	S6—O14	1.501 (5)
Cs5A—S6^v	3.9909 (19)	S7—O2	1.447 (6)
Cs5A—S6	3.9910 (19)	S7—O30	1.459 (5)
Cs5A—S7	4.052 (2)	S7—O19	1.501 (5)
Cs5A—S7^v	4.052 (2)	S7—O24	1.502 (5)
Cs5B—Cs5B^v	1.52 (5)	O13—H13	0.999 (5)
Cs5B—O16^v	2.957 (10)	O31W—H31A	0.88 (2)
Cs5B—O24^v	3.011 (9)	O31W—H31B	0.89 (2)
Cs5B—O21	3.044 (9)	O32W—H32A	0.88 (2)
Cs5B—O16	3.050 (9)	O32W—H32B	0.88 (2)
Cs5B—O12	3.339 (18)	O33W—H33A	0.86 (2)
Cs5B—O14^v	3.568 (11)	O33W—H33B	0.87 (2)
Cs5B—O30^v	3.599 (10)	O34W—H34A	0.889 (16)
Cs5B—O24	3.61 (2)	O34W—H34B	0.88 (2)
Cs5B—O21^v	3.640 (16)	O35W—H35A	0.951 (13)
Cs5B—S5	3.812 (10)	O35W—H35B	1.015 (13)
Cs5B—S6^v	3.869 (10)	O36W—H36A	0.913 (15)
Cs6A—O22	3.063 (6)	O36W—H36B	0.922 (15)
Cs6A—O12	3.118 (7)	O37W—H37A	1.030 (17)
Cs6A—O16	3.380 (7)	O37W—H37B	0.998 (17)
Cs6A—O32W	3.474 (7)	O38W—H38A	0.87 (2)
Cs6A—O15	3.705 (6)	O38W—H38B	0.87 (2)
Cs6A—S6	3.836 (4)
O17—Cs1—O29	72.90 (13)	O15—Cs6C—S5	22.54 (11)
O17—Cs1—O27^i	69.78 (13)	O32W—Cs6C—S5	68.1 (2)
O29—Cs1—O27^i	67.29 (13)	O18^viii—Cs6C—Cs3^vi	44.16 (18)
O17—Cs1—O23^ii	97.17 (12)	O12—Cs6C—Cs3^vi	81.5 (3)
O29—Cs1—O23^ii	110.15 (13)	O15—Cs6C—Cs3^vi	51.99 (19)
O27^i—Cs1—O23^ii	166.94 (13)	O32W—Cs6C—Cs3^vi	68.8 (2)
O17—Cs1—O6^ii	91.05 (12)	S5—Cs6C—Cs3^vi	63.51 (18)
O29—Cs1—O6^ii	160.24 (12)	O18^viii—Cs6C—Cs1^x	51.72 (19)
O27^i—Cs1—O6^ii	118.58 (12)	O12—Cs6C—Cs1^x	156.7 (4)
O23^ii—Cs1—O6^ii	59.47 (12)	O15—Cs6C—Cs1^x	116.9 (3)
O17—Cs1—O8^ii	135.22 (12)	O32W—Cs6C—Cs1^x	72.8 (2)
O29—Cs1—O8^ii	147.32 (12)	S5—Cs6C—Cs1^x	139.3 (3)
O27^i—Cs1—O8^ii	103.23 (12)	Cs3^vi—Cs6C—Cs1^x	92.2 (2)
O23^ii—Cs1—O8^ii	85.61 (11)	O18^viii—Cs6C—H32A	32.7 (5)
O6^ii—Cs1—O8^ii	52.21 (11)	O12—Cs6C—H32A	92.4 (11)
O17—Cs1—O25^ii	100.24 (12)	O15—Cs6C—H32A	51.7 (13)
O29—Cs1—O25^ii	132.64 (12)	O32W—Cs6C—H32A	14.1 (5)
O27^i—Cs1—O25^ii	66.53 (12)	S5—Cs6C—H32A	73.9 (12)
O23^ii—Cs1—O25^ii	117.21 (12)	Cs3^vi—Cs6C—H32A	58.9 (11)
O6^ii—Cs1—O25^ii	60.37 (12)	Cs1^x—Cs6C—H32A	65.5 (12)
O8^ii—Cs1—O25^ii	42.62 (11)	Cs3^vi—Cs6D—Cs4^vi	90.60 (14)
O17—Cs1—O20	43.49 (12)	Cs3^vi—Cs6D—Cs4^xi	106.93 (14)
O29—Cs1—O20	66.02 (13)	Cs4^vi—Cs6D—Cs4^xi	61.50 (10)
O27^i—Cs1—O20	105.94 (12)	O3—Fe1—O22	98.93 (19)
O23^ii—Cs1—O20	62.49 (12)	O3—Fe1—O11	93.51 (19)
O6^ii—Cs1—O20	94.45 (12)	O22—Fe1—O11	167.29 (19)
O8^ii—Cs1—O20	143.77 (11)	O3—Fe1—O15	89.55 (19)
O25^ii—Cs1—O20	138.15 (12)	O22—Fe1—O15	89.8 (2)
O17—Cs1—O5^ii	130.53 (11)	O11—Fe1—O15	92.9 (2)
O29—Cs1—O5^ii	135.57 (12)	O3—Fe1—O20	95.71 (19)
O27^i—Cs1—O5^ii	148.97 (12)	O22—Fe1—O20	87.6 (2)
O23^ii—Cs1—O5^ii	41.21 (11)	O11—Fe1—O20	88.7 (2)
O6^ii—Cs1—O5^ii	49.11 (11)	O15—Fe1—O20	174.4 (2)
O8^ii—Cs1—O5^ii	45.81 (10)	O3—Fe1—O32W	175.08 (19)
O25^ii—Cs1—O5^ii	85.09 (11)	O22—Fe1—O32W	83.71 (19)
O20—Cs1—O5^ii	103.59 (11)	O11—Fe1—O32W	84.07 (19)
O17—Cs1—O9^i	54.99 (11)	O15—Fe1—O32W	86.30 (19)
O29—Cs1—O9^i	98.37 (12)	O20—Fe1—O32W	88.53 (19)
O27^i—Cs1—O9^i	39.83 (11)	O3—Fe1—Cs6A	125.14 (16)
O23^ii—Cs1—O9^i	132.04 (12)	O22—Fe1—Cs6A	42.31 (15)
O6^ii—Cs1—O9^i	80.84 (11)	O11—Fe1—Cs6A	130.00 (15)
O8^ii—Cs1—O9^i	90.54 (10)	O15—Fe1—Cs6A	61.04 (15)
O25^ii—Cs1—O9^i	48.35 (10)	O20—Fe1—Cs6A	114.03 (15)
O20—Cs1—O9^i	98.26 (11)	O32W—Fe1—Cs6A	54.64 (15)
O5^ii—Cs1—O9^i	126.06 (10)	O1—Fe2—O19	100.68 (19)
O17—Cs1—S1^ii	122.81 (9)	O1—Fe2—O9	97.16 (19)
O29—Cs1—S1^ii	136.19 (10)	O19—Fe2—O9	161.54 (19)
O27^i—Cs1—S1^ii	80.10 (10)	O1—Fe2—O7	88.76 (18)
O23^ii—Cs1—S1^ii	107.84 (9)	O19—Fe2—O7	91.13 (19)
O6^ii—Cs1—S1^ii	62.35 (8)	O9—Fe2—O7	93.97 (19)
O8^ii—Cs1—S1^ii	23.33 (8)	O1—Fe2—O31W	94.22 (19)
O25^ii—Cs1—S1^ii	22.71 (8)	O19—Fe2—O31W	88.30 (19)
O20—Cs1—S1^ii	155.08 (9)	O9—Fe2—O31W	85.69 (19)
O5^ii—Cs1—S1^ii	69.06 (7)	O7—Fe2—O31W	177.02 (18)
O9^i—Cs1—S1^ii	70.56 (7)	O1—Fe2—O33W	175.74 (19)
O17—Cs1—S4	21.12 (9)	O19—Fe2—O33W	82.41 (19)
O29—Cs1—S4	71.11 (10)	O9—Fe2—O33W	80.03 (19)
O27^i—Cs1—S4	88.83 (10)	O7—Fe2—O33W	88.24 (18)
O23^ii—Cs1—S4	78.37 (9)	O31W—Fe2—O33W	88.78 (18)
O6^ii—Cs1—S4	89.74 (8)	O1—Fe2—Cs3	123.78 (14)
O8^ii—Cs1—S4	141.44 (8)	O19—Fe2—Cs3	102.55 (14)
O25^ii—Cs1—S4	117.51 (8)	O9—Fe2—Cs3	70.81 (13)
O20—Cs1—S4	22.80 (8)	O7—Fe2—Cs3	40.77 (13)
O5^ii—Cs1—S4	116.52 (7)	O31W—Fe2—Cs3	136.61 (13)
O9^i—Cs1—S4	75.48 (7)	O33W—Fe2—Cs3	52.31 (13)
S1^ii—Cs1—S4	138.59 (4)	O3—Fe3—O1	83.08 (18)
O29—Cs2—O17	71.55 (13)	O3—Fe3—O24	178.2 (2)
O29—Cs2—O14	44.33 (12)	O1—Fe3—O24	97.09 (19)
O17—Cs2—O14	89.95 (12)	O3—Fe3—O14	93.40 (19)
O29—Cs2—O10^i	147.35 (12)	O1—Fe3—O14	97.99 (19)
O17—Cs2—O10^i	80.63 (12)	O24—Fe3—O14	84.8 (2)
O14—Cs2—O10^i	154.54 (12)	O3—Fe3—O21	89.66 (19)
O29—Cs2—O10	83.67 (13)	O1—Fe3—O21	169.07 (19)
O17—Cs2—O10	42.44 (11)	O24—Fe3—O21	90.43 (19)
O14—Cs2—O10	70.25 (12)	O14—Fe3—O21	90.6 (2)
O10^i—Cs2—O10	87.24 (12)	O3—Fe3—O4	94.20 (18)
O29—Cs2—O27^i	64.91 (12)	O1—Fe3—O4	86.77 (18)
O17—Cs2—O27^i	65.31 (12)	O24—Fe3—O4	87.63 (19)
O14—Cs2—O27^i	109.24 (12)	O14—Fe3—O4	171.5 (2)
O10^i—Cs2—O27^i	88.32 (11)	O21—Fe3—O4	85.62 (18)
O10—Cs2—O27^i	107.33 (11)	O3—Fe3—Fe4	41.52 (13)
O29—Cs2—O5^i	106.43 (12)	O1—Fe3—Fe4	42.67 (13)
O17—Cs2—O5^i	76.40 (11)	O24—Fe3—Fe4	138.98 (14)
O14—Cs2—O5^i	150.74 (11)	O14—Fe3—Fe4	105.10 (15)
O10^i—Cs2—O5^i	48.99 (11)	O21—Fe3—Fe4	128.31 (14)
O10—Cs2—O5^i	111.77 (11)	O4—Fe3—Fe4	83.20 (13)
O27^i—Cs2—O5^i	41.55 (11)	O3—Fe3—Cs5A	131.80 (13)
O29—Cs2—O28^i	164.54 (13)	O1—Fe3—Cs5A	139.89 (13)
O17—Cs2—O28^i	121.67 (12)	O24—Fe3—Cs5A	47.37 (14)
O14—Cs2—O28^i	136.11 (11)	O14—Fe3—Cs5A	65.69 (15)
O10^i—Cs2—O28^i	41.83 (11)	O21—Fe3—Cs5A	50.35 (13)
O10—Cs2—O28^i	111.42 (11)	O4—Fe3—Cs5A	106.18 (13)
O27^i—Cs2—O28^i	111.45 (11)	Fe4—Fe3—Cs5A	169.81 (4)
O5^i—Cs2—O28^i	71.88 (11)	O3—Fe3—Cs5B^v	136.34 (17)
O29—Cs2—O31W	129.44 (12)	O1—Fe3—Cs5B^v	129.8 (3)
O17—Cs2—O31W	120.18 (11)	O24—Fe3—Cs5B^v	42.46 (18)
O14—Cs2—O31W	85.21 (11)	O14—Fe3—Cs5B^v	58.7 (3)
O10^i—Cs2—O31W	79.38 (11)	O21—Fe3—Cs5B^v	60.7 (3)
O10—Cs2—O31W	80.78 (11)	O4—Fe3—Cs5B^v	112.9 (3)
O27^i—Cs2—O31W	165.03 (11)	Fe4—Fe3—Cs5B^v	163.2 (3)
O5^i—Cs2—O31W	124.04 (10)	Cs5A—Fe3—Cs5B^v	10.9 (3)
O28^i—Cs2—O31W	53.59 (11)	O3—Fe3—Cs5B	122.6 (3)
O29—Cs2—O38W^i	116.7 (2)	O1—Fe3—Cs5B	150.2 (3)
O17—Cs2—O38W^i	133.6 (3)	O24—Fe3—Cs5B	56.7 (3)
O14—Cs2—O38W^i	129.2 (2)	O14—Fe3—Cs5B	68.20 (18)
O10^i—Cs2—O38W^i	71.5 (2)	O21—Fe3—Cs5B	40.2 (3)
O10—Cs2—O38W^i	158.3 (2)	O4—Fe3—Cs5B	104.30 (16)
O27^i—Cs2—O38W^i	77.3 (3)	Fe4—Fe3—Cs5B	163.7 (3)
O5^i—Cs2—O38W^i	57.3 (3)	Cs5B^v—Fe3—Cs5B	20.5 (6)
O28^i—Cs2—O38W^i	49.0 (2)	O3—Fe4—O1	83.16 (18)
O31W—Cs2—O38W^i	90.6 (3)	O3—Fe4—O5	174.34 (19)
O29—Cs2—S4^i	170.59 (10)	O1—Fe4—O5	102.34 (18)
O17—Cs2—S4^i	99.38 (9)	O3—Fe4—O10	90.99 (19)
O14—Cs2—S4^i	140.61 (9)	O1—Fe4—O10	93.63 (18)
O10^i—Cs2—S4^i	23.78 (8)	O5—Fe4—O10	87.37 (19)
O10—Cs2—S4^i	91.27 (8)	O3—Fe4—O8	90.15 (18)
O27^i—Cs2—S4^i	109.43 (9)	O1—Fe4—O8	171.45 (19)
O5^i—Cs2—S4^i	68.08 (8)	O5—Fe4—O8	84.49 (19)
O28^i—Cs2—S4^i	23.03 (8)	O10—Fe4—O8	91.80 (18)
O31W—Cs2—S4^i	56.98 (8)	O3—Fe4—O6	93.73 (18)
O29—Cs2—O17^i	155.66 (12)	O1—Fe4—O6	87.94 (18)
O17—Cs2—O17^i	93.31 (11)	O5—Fe4—O6	87.84 (18)
O14—Cs2—O17^i	119.40 (11)	O10—Fe4—O6	175.17 (19)
O10^i—Cs2—O17^i	38.79 (10)	O8—Fe4—O6	87.18 (18)
O10—Cs2—O17^i	72.54 (11)	O3—Fe4—Fe3	41.38 (13)
O27^i—Cs2—O17^i	126.74 (11)	O1—Fe4—Fe3	42.90 (13)
O5^i—Cs2—O17^i	87.56 (10)	O5—Fe4—Fe3	144.28 (14)
O28^i—Cs2—O17^i	38.92 (11)	O10—Fe4—Fe3	100.61 (14)
O31W—Cs2—O17^i	42.63 (11)	O8—Fe4—Fe3	129.40 (13)
S4^i—Cs2—O17^i	22.78 (7)	O6—Fe4—Fe3	83.65 (13)
O29—Cs2—H31B	140.7 (12)	O3—Fe4—Cs1^iii	118.19 (13)
O17—Cs2—H31B	111.2 (12)	O1—Fe4—Cs1^iii	128.64 (13)
O14—Cs2—H31B	96.7 (10)	O5—Fe4—Cs1^iii	59.36 (13)
O10^i—Cs2—H31B	65.5 (6)	O10—Fe4—Cs1^iii	128.72 (14)
O10—Cs2—H31B	76.4 (15)	O8—Fe4—Cs1^iii	50.70 (13)
O27^i—Cs2—H31B	153.6 (8)	O6—Fe4—Cs1^iii	47.63 (13)
O5^i—Cs2—H31B	112.3 (10)	Fe3—Fe4—Cs1^iii	129.58 (3)
O28^i—Cs2—H31B	46.1 (14)	O25—S1—O18	111.4 (3)
O31W—Cs2—H31B	14.6 (4)	O25—S1—O8	110.5 (3)
O38W^i—Cs2—H31B	90.3 (16)	O18—S1—O8	107.1 (3)
S4^i—Cs2—H31B	44.2 (9)	O25—S1—O11	110.5 (3)
O17^i—Cs2—H31B	28.1 (4)	O18—S1—O11	107.9 (3)
O7—Cs3—O18^iii	165.42 (13)	O8—S1—O11	109.4 (3)
O7—Cs3—O28^iii	98.26 (12)	O25—S1—Cs3^ii	148.0 (2)
O18^iii—Cs3—O28^iii	75.90 (12)	O18—S1—Cs3^ii	53.20 (19)
O7—Cs3—O25^iv	88.50 (12)	O8—S1—Cs3^ii	101.27 (18)
O18^iii—Cs3—O25^iv	104.05 (12)	O11—S1—Cs3^ii	60.09 (19)
O28^iii—Cs3—O25^iv	144.64 (13)	O25—S1—Cs1^iii	62.8 (2)
O7—Cs3—O11^iii	146.93 (12)	O18—S1—Cs1^iii	90.41 (19)
O18^iii—Cs3—O11^iii	44.30 (12)	O8—S1—Cs1^iii	61.43 (18)
O28^iii—Cs3—O11^iii	71.57 (12)	O11—S1—Cs1^iii	161.5 (2)
O25^iv—Cs3—O11^iii	83.90 (12)	Cs3^ii—S1—Cs1^iii	135.10 (5)
O7—Cs3—O23	63.32 (12)	O25—S1—Cs3^vi	52.0 (2)
O18^iii—Cs3—O23	129.30 (12)	O18—S1—Cs3^vi	101.46 (19)
O28^iii—Cs3—O23	91.02 (12)	O8—S1—Cs3^vi	150.88 (19)
O25^iv—Cs3—O23	61.12 (12)	O11—S1—Cs3^vi	65.69 (19)
O11^iii—Cs3—O23	85.02 (12)	Cs3^ii—S1—Cs3^vi	100.16 (4)
O7—Cs3—O33W	52.25 (11)	Cs1^iii—S1—Cs3^vi	113.65 (4)
O18^iii—Cs3—O33W	132.52 (11)	O27—S2—O23	112.7 (3)
O28^iii—Cs3—O33W	150.50 (12)	O27—S2—O9	109.4 (3)
O25^iv—Cs3—O33W	48.40 (12)	O23—S2—O9	110.2 (3)
O11^iii—Cs3—O33W	132.08 (11)	O27—S2—O5	108.3 (3)
O23—Cs3—O33W	76.31 (11)	O23—S2—O5	109.1 (3)
O7—Cs3—O11^iv	127.01 (11)	O9—S2—O5	107.0 (3)
O18^iii—Cs3—O11^iv	63.45 (11)	O27—S2—Cs2^i	56.4 (2)
O28^iii—Cs3—O11^iv	131.82 (12)	O23—S2—Cs2^i	149.7 (2)
O25^iv—Cs3—O11^iv	41.71 (11)	O9—S2—Cs2^i	100.05 (19)
O11^iii—Cs3—O11^iv	61.53 (13)	O5—S2—Cs2^i	57.85 (19)
O23—Cs3—O11^iv	95.20 (11)	O27—S2—Cs1^iii	115.1 (2)
O33W—Cs3—O11^iv	76.53 (11)	O23—S2—Cs1^iii	46.2 (2)
O7—Cs3—O15^iv	109.00 (11)	O9—S2—Cs1^iii	135.05 (19)
O18^iii—Cs3—O15^iv	69.07 (11)	O5—S2—Cs1^iii	64.71 (18)
O28^iii—Cs3—O15^iv	136.01 (12)	Cs2^i—S2—Cs1^iii	108.99 (4)
O25^iv—Cs3—O15^iv	71.56 (12)	O27—S2—Cs1^i	43.3 (2)
O11^iii—Cs3—O15^iv	99.01 (11)	O23—S2—Cs1^i	119.9 (2)
O23—Cs3—O15^iv	131.83 (11)	O9—S2—Cs1^i	67.13 (18)
O33W—Cs3—O15^iv	65.58 (11)	O5—S2—Cs1^i	129.73 (19)
O11^iv—Cs3—O15^iv	49.15 (11)	Cs2^i—S2—Cs1^i	73.66 (3)
O7—Cs3—O20^iii	102.34 (11)	Cs1^iii—S2—Cs1^i	153.60 (4)
O18^iii—Cs3—O20^iii	82.30 (11)	O13—S3—O4	109.9 (3)
O28^iii—Cs3—O20^iii	41.58 (12)	O13—S3—O6	112.3 (3)
O25^iv—Cs3—O20^iii	103.05 (12)	O4—S3—O6	108.3 (3)
O11^iii—Cs3—O20^iii	49.03 (11)	O13—S3—O7	107.8 (3)
O23—Cs3—O20^iii	58.50 (11)	O4—S3—O7	109.5 (3)
O33W—Cs3—O20^iii	134.81 (11)	O6—S3—O7	109.1 (3)
O11^iv—Cs3—O20^iii	105.35 (11)	O13—S3—Cs4	63.0 (2)
O15^iv—Cs3—O20^iii	147.89 (11)	O4—S3—Cs4	48.55 (18)
O7—Cs3—O13	39.94 (11)	O6—S3—Cs4	137.61 (19)
O18^iii—Cs3—O13	130.17 (11)	O7—S3—Cs4	112.26 (19)
O28^iii—Cs3—O13	59.26 (11)	O13—S3—Cs3	69.86 (19)
O25^iv—Cs3—O13	124.85 (11)	O4—S3—Cs3	144.64 (19)
O11^iii—Cs3—O13	125.90 (11)	O6—S3—Cs3	103.77 (19)
O23—Cs3—O13	75.27 (11)	O7—S3—Cs3	44.15 (18)
O33W—Cs3—O13	91.53 (10)	Cs4—S3—Cs3	112.07 (4)
O11^iv—Cs3—O13	166.35 (10)	O28—S4—O17	111.8 (3)
O15^iv—Cs3—O13	131.52 (11)	O28—S4—O20	110.3 (3)
O20^iii—Cs3—O13	78.26 (11)	O17—S4—O20	108.9 (3)
O7—Cs3—O35W^iv	59.2 (2)	O28—S4—O10	110.4 (3)
O18^iii—Cs3—O35W^iv	107.7 (2)	O17—S4—O10	106.1 (3)
O28^iii—Cs3—O35W^iv	96.4 (2)	O20—S4—O10	109.2 (3)
O25^iv—Cs3—O35W^iv	116.4 (2)	O28—S4—Cs2^i	69.9 (2)
O11^iii—Cs3—O35W^iv	150.9 (2)	O17—S4—Cs2^i	80.1 (2)
O23—Cs3—O35W^iv	122.5 (2)	O20—S4—Cs2^i	169.5 (2)
O33W—Cs3—O35W^iv	69.8 (2)	O10—S4—Cs2^i	62.04 (19)
O11^iv—Cs3—O35W^iv	119.1 (2)	O28—S4—Cs1	117.0 (2)
O15^iv—Cs3—O35W^iv	70.8 (2)	O17—S4—Cs1	48.80 (19)
O20^iii—Cs3—O35W^iv	134.4 (2)	O20—S4—Cs1	61.58 (19)
O13—Cs3—O35W^iv	61.1 (2)	O10—S4—Cs1	131.89 (19)
O7—Cs3—H33B	62.3 (10)	Cs2^i—S4—Cs1	128.25 (4)
O18^iii—Cs3—H33B	125.9 (12)	O28—S4—Cs2	147.3 (2)
O28^iii—Cs3—H33B	157.1 (13)	O17—S4—Cs2	53.21 (19)
O25^iv—Cs3—H33B	33.7 (4)	O20—S4—Cs2	102.3 (2)
O11^iii—Cs3—H33B	117.5 (4)	O10—S4—Cs2	58.32 (18)
O23—Cs3—H33B	70.0 (12)	Cs2^i—S4—Cs2	78.43 (3)
O33W—Cs3—H33B	14.7 (3)	Cs1—S4—Cs2	76.88 (3)
O11^iv—Cs3—H33B	64.9 (9)	O28—S4—Cs3^ii	46.5 (2)
O15^iv—Cs3—H33B	65.7 (13)	O17—S4—Cs3^ii	120.4 (2)
O20^iii—Cs3—H33B	126.7 (11)	O20—S4—Cs3^ii	64.4 (2)
O13—Cs3—H33B	102.2 (10)	O10—S4—Cs3^ii	132.83 (19)
O35W^iv—Cs3—H33B	84.0 (5)	Cs2^i—S4—Cs3^ii	116.35 (4)
O4—Cs4—O30^v	114.13 (13)	Cs1—S4—Cs3^ii	88.35 (3)
O4—Cs4—O2^v	121.16 (13)	Cs2—S4—Cs3^ii	163.93 (5)
O30^v—Cs4—O2^v	44.59 (13)	O12—S5—O26	111.0 (3)
O4—Cs4—O2	58.73 (13)	O12—S5—O15	109.4 (3)
O30^v—Cs4—O2	98.35 (14)	O26—S5—O15	108.7 (3)
O2^v—Cs4—O2	70.67 (17)	O12—S5—O21	108.3 (3)
O4—Cs4—O30^vi	139.94 (12)	O26—S5—O21	109.5 (3)
O30^v—Cs4—O30^vi	85.28 (14)	O15—S5—O21	109.9 (3)
O2^v—Cs4—O30^vi	97.55 (13)	O12—S5—Cs5B	60.3 (4)
O2—Cs4—O30^vi	156.90 (13)	O26—S5—Cs5B	117.5 (3)
O4—Cs4—O26	63.81 (12)	O15—S5—Cs5B	133.2 (2)
O30^v—Cs4—O26	72.99 (13)	O21—S5—Cs5B	48.9 (4)
O2^v—Cs4—O26	115.16 (13)	O12—S5—Cs6C	51.4 (3)
O2—Cs4—O26	110.90 (13)	O26—S5—Cs6C	111.4 (3)
O30^vi—Cs4—O26	92.02 (13)	O15—S5—Cs6C	60.6 (3)
O4—Cs4—O19^vi	97.38 (12)	O21—S5—Cs6C	138.8 (3)
O30^v—Cs4—O19^vi	106.88 (12)	O12—S5—Cs6A	47.0 (2)
O2^v—Cs4—O19^vi	137.94 (13)	O26—S5—Cs6A	150.2 (2)
O2—Cs4—O19^vi	151.14 (13)	O15—S5—Cs6A	70.6 (2)
O30^vi—Cs4—O19^vi	42.57 (12)	O21—S5—Cs6A	98.0 (2)
O26—Cs4—O19^vi	65.11 (12)	O29—S6—O16	112.0 (3)
O4—Cs4—O13	43.50 (11)	O29—S6—O22	110.3 (3)
O30^v—Cs4—O13	156.11 (12)	O16—S6—O22	108.3 (3)
O2^v—Cs4—O13	145.97 (12)	O29—S6—O14	107.9 (3)
O2—Cs4—O13	77.27 (13)	O16—S6—O14	109.7 (3)
O30^vi—Cs4—O13	108.07 (12)	O22—S6—O14	108.6 (3)
O26—Cs4—O13	86.51 (12)	O29—S6—Cs2	50.5 (2)
O19^vi—Cs4—O13	73.98 (11)	O16—S6—Cs2	131.0 (2)
O4—Cs4—S7^v	119.93 (9)	O22—S6—Cs2	120.7 (2)
O30^v—Cs4—S7^v	22.13 (10)	O14—S6—Cs2	57.66 (19)
O2^v—Cs4—S7^v	22.46 (10)	O29—S6—Cs6A	116.6 (2)
O2—Cs4—S7^v	84.28 (11)	O16—S6—Cs6A	61.1 (2)
O30^vi—Cs4—S7^v	91.55 (9)	O22—S6—Cs6A	48.8 (2)
O26—Cs4—S7^v	93.93 (9)	O14—S6—Cs6A	134.7 (2)
O19^vi—Cs4—S7^v	123.86 (8)	Cs2—S6—Cs6A	162.93 (8)
O13—Cs4—S7^v	160.36 (8)	O29—S6—Cs5B^v	127.4 (4)
O4—Cs4—S3	21.64 (9)	O16—S6—Cs5B^v	42.5 (2)
O30^v—Cs4—S3	135.75 (10)	O22—S6—Cs5B^v	121.0 (4)
O2^v—Cs4—S3	133.64 (10)	O14—S6—Cs5B^v	67.2 (2)
O2—Cs4—S3	63.49 (10)	Cs2—S6—Cs5B^v	106.0 (3)
O30^vi—Cs4—S3	127.74 (9)	O29—S6—Cs5A	138.2 (2)
O26—Cs4—S3	76.88 (9)	O16—S6—Cs5A	42.0 (2)
O19^vi—Cs4—S3	88.34 (8)	O22—S6—Cs5A	109.6 (2)
O13—Cs4—S3	22.32 (8)	O14—S6—Cs5A	69.8 (2)
S7^v—Cs4—S3	139.40 (4)	Cs2—S6—Cs5A	115.13 (4)
O4—Cs4—S7^vi	119.14 (9)	O29—S6—Cs5B	144.9 (3)
O30^v—Cs4—S7^vi	91.59 (10)	O16—S6—Cs5B	38.5 (3)
O2^v—Cs4—S7^vi	115.74 (10)	O22—S6—Cs5B	99.8 (4)
O2—Cs4—S7^vi	169.75 (11)	O14—S6—Cs5B	77.7 (4)
O30^vi—Cs4—S7^vi	21.39 (9)	Cs2—S6—Cs5B	126.2 (4)
O26—Cs4—S7^vi	74.36 (9)	Cs5B^v—S6—Cs5B	21.9 (7)
O19^vi—Cs4—S7^vi	22.43 (8)	O29—S6—Cs1	36.7 (2)
O13—Cs4—S7^vi	94.61 (8)	O16—S6—Cs1	121.6 (2)
S7^v—Cs4—S7^vi	104.43 (3)	O22—S6—Cs1	73.9 (2)
S3—Cs4—S7^vi	110.62 (4)	O14—S6—Cs1	125.2 (2)
O4—Cs4—Cs6D^iv	94.55 (13)	Cs2—S6—Cs1	73.97 (3)
O30^v—Cs4—Cs6D^iv	134.48 (14)	Cs6A—S6—Cs1	89.33 (7)
O2^v—Cs4—Cs6D^iv	90.67 (14)	Cs5B^v—S6—Cs1	158.9 (3)
O2—Cs4—Cs6D^iv	66.24 (14)	Cs5A—S6—Cs1	163.52 (5)
O30^vi—Cs4—Cs6D^iv	94.93 (14)	Cs5B—S6—Cs1	157.1 (3)
O26—Cs4—Cs6D^iv	152.10 (14)	O2—S7—O30	111.6 (3)
O19^vi—Cs4—Cs6D^iv	103.29 (13)	O2—S7—O19	110.9 (3)
O13—Cs4—Cs6D^iv	65.64 (13)	O30—S7—O19	108.1 (3)
S7^v—Cs4—Cs6D^iv	112.82 (11)	O2—S7—O24	110.5 (3)
S3—Cs4—Cs6D^iv	77.52 (10)	O30—S7—O24	108.1 (3)
S7^vi—Cs4—Cs6D^iv	104.85 (10)	O19—S7—O24	107.5 (3)
O4—Cs4—H13	54.40 (8)	O2—S7—Cs4^v	58.7 (2)
O30^v—Cs4—H13	167.17 (10)	O30—S7—Cs4^v	53.0 (2)
O2^v—Cs4—H13	133.03 (10)	O19—S7—Cs4^v	126.56 (19)
O2—Cs4—H13	71.15 (11)	O24—S7—Cs4^v	125.6 (2)
O30^vi—Cs4—H13	107.29 (9)	O2—S7—Cs4^iv	109.0 (2)
O26—Cs4—H13	103.33 (9)	O30—S7—Cs4^iv	54.5 (2)
O19^vi—Cs4—H13	81.82 (8)	O19—S7—Cs4^iv	58.09 (18)
O13—Cs4—H13	16.82 (8)	O24—S7—Cs4^iv	140.4 (2)
S7^v—Cs4—H13	153.70 (3)	Cs4^v—S7—Cs4^iv	75.57 (3)
S3—Cs4—H13	33.09 (2)	O2—S7—Cs5B^v	109.5 (4)
S7^vi—Cs4—H13	99.30 (3)	O30—S7—Cs5B^v	67.6 (3)
Cs6D^iv—Cs4—H13	48.85 (10)	O19—S7—Cs5B^v	137.5 (4)
O16—Cs5A—O16^v	86.32 (19)	O24—S7—Cs5B^v	44.5 (2)
O16—Cs5A—O24	85.74 (13)	Cs4^v—S7—Cs5B^v	86.09 (16)
O16^v—Cs5A—O24	157.33 (14)	Cs4^iv—S7—Cs5B^v	118.6 (3)
O16—Cs5A—O24^v	157.33 (14)	O2—S7—Cs5A	99.5 (2)
O16^v—Cs5A—O24^v	85.74 (13)	O30—S7—Cs5A	75.5 (2)
O24—Cs5A—O24^v	108.88 (19)	O19—S7—Cs5A	144.5 (2)
O16—Cs5A—O21	67.48 (13)	O24—S7—Cs5A	42.17 (19)
O16^v—Cs5A—O21	139.47 (14)	Cs4^v—S7—Cs5A	84.62 (4)
O24—Cs5A—O21	54.27 (12)	Cs4^iv—S7—Cs5A	128.44 (5)
O24^v—Cs5A—O21	106.46 (12)	Fe2—O1—Fe4	125.2 (2)
O16—Cs5A—O21^v	139.47 (14)	Fe2—O1—Fe3	126.9 (2)
O16^v—Cs5A—O21^v	67.48 (13)	Fe4—O1—Fe3	94.43 (18)
O24—Cs5A—O21^v	106.46 (12)	S7—O2—Cs4^v	98.9 (3)
O24^v—Cs5A—O21^v	54.26 (12)	S7—O2—Cs4	133.7 (3)
O21—Cs5A—O21^v	150.04 (18)	Cs4^v—O2—Cs4	107.07 (16)
O16—Cs5A—O14	40.20 (12)	Fe1—O3—Fe3	126.5 (2)
O16^v—Cs5A—O14	123.91 (13)	Fe1—O3—Fe4	130.6 (2)
O24—Cs5A—O14	45.56 (12)	Fe3—O3—Fe4	97.10 (19)
O24^v—Cs5A—O14	149.81 (12)	S3—O4—Fe3	123.4 (3)
O21—Cs5A—O14	48.25 (11)	S3—O4—Cs4	109.8 (2)
O21^v—Cs5A—O14	137.64 (11)	Fe3—O4—Cs4	126.12 (19)
O16—Cs5A—O14^v	123.91 (13)	S2—O5—Fe4	131.3 (3)
O16^v—Cs5A—O14^v	40.20 (12)	S2—O5—Cs2^i	100.1 (2)
O24—Cs5A—O14^v	149.81 (12)	Fe4—O5—Cs2^i	109.87 (17)
O24^v—Cs5A—O14^v	45.56 (11)	S2—O5—Cs1^iii	93.1 (2)
O21—Cs5A—O14^v	137.63 (11)	Fe4—O5—Cs1^iii	92.26 (16)
O21^v—Cs5A—O14^v	48.25 (11)	Cs2^i—O5—Cs1^iii	134.47 (14)
O14—Cs5A—O14^v	163.77 (15)	S3—O6—Fe4	120.6 (3)
O16—Cs5A—S6^v	104.81 (10)	S3—O6—Cs1^iii	134.4 (2)
O16^v—Cs5A—S6^v	18.70 (10)	Fe4—O6—Cs1^iii	103.00 (17)
O24—Cs5A—S6^v	159.02 (9)	S3—O7—Fe2	125.0 (3)
O24^v—Cs5A—S6^v	67.52 (9)	S3—O7—Cs3	115.8 (2)
O21—Cs5A—S6^v	146.52 (9)	Fe2—O7—Cs3	113.45 (18)
O21^v—Cs5A—S6^v	53.92 (9)	S1—O8—Fe4	133.4 (3)
O14—Cs5A—S6^v	142.45 (9)	S1—O8—Cs1^iii	95.2 (2)
O14^v—Cs5A—S6^v	22.09 (7)	Fe4—O8—Cs1^iii	100.92 (16)
O16—Cs5A—S6	18.70 (10)	S2—O9—Fe2	138.4 (3)
O16^v—Cs5A—S6	104.81 (11)	S2—O9—Cs1^i	91.3 (2)
O24—Cs5A—S6	67.52 (9)	Fe2—O9—Cs1^i	129.88 (18)
O24^v—Cs5A—S6	159.02 (9)	S4—O10—Fe4	130.9 (3)
O21—Cs5A—S6	53.92 (9)	S4—O10—Cs2^i	94.2 (2)
O21^v—Cs5A—S6	146.52 (9)	Fe4—O10—Cs2^i	113.77 (18)
O14—Cs5A—S6	22.09 (7)	S4—O10—Cs2	99.2 (2)
O14^v—Cs5A—S6	142.45 (9)	Fe4—O10—Cs2	117.66 (18)
S6^v—Cs5A—S6	123.41 (6)	Cs2^i—O10—Cs2	92.76 (11)
O16—Cs5A—S7	102.80 (10)	S1—O11—Fe1	131.1 (3)
O16^v—Cs5A—S7	149.44 (11)	S1—O11—Cs3^ii	96.4 (2)
O24—Cs5A—S7	18.93 (9)	Fe1—O11—Cs3^ii	110.46 (18)
O24^v—Cs5A—S7	94.75 (10)	S1—O11—Cs3^vi	91.7 (2)
O21—Cs5A—S7	69.54 (9)	Fe1—O11—Cs3^vi	108.61 (18)
O21^v—Cs5A—S7	88.04 (9)	Cs3^ii—O11—Cs3^vi	118.46 (13)
O14—Cs5A—S7	63.21 (7)	S5—O12—Cs6A	113.0 (3)
O14^v—Cs5A—S7	131.32 (8)	S5—O12—Cs6C	107.6 (4)
S6^v—Cs5A—S7	141.79 (4)	S5—O12—Cs5B	97.4 (4)
S6—Cs5A—S7	85.29 (3)	S3—O13—Cs4	94.7 (2)
O16—Cs5A—S7^v	149.44 (11)	S3—O13—Cs3	88.5 (2)
O16^v—Cs5A—S7^v	102.80 (10)	Cs4—O13—Cs3	129.48 (14)
O24—Cs5A—S7^v	94.75 (11)	S3—O13—H13	114.9 (4)
O24^v—Cs5A—S7^v	18.93 (9)	Cs4—O13—H13	62.5 (3)
O21—Cs5A—S7^v	88.04 (9)	Cs3—O13—H13	70.6 (3)
O21^v—Cs5A—S7^v	69.54 (9)	S6—O14—Fe3	132.6 (3)
O14—Cs5A—S7^v	131.32 (8)	S6—O14—Cs2	99.3 (2)
O14^v—Cs5A—S7^v	63.21 (8)	Fe3—O14—Cs2	115.73 (19)
S6^v—Cs5A—S7^v	85.29 (3)	S6—O14—Cs5B^v	89.9 (2)
S6—Cs5A—S7^v	141.79 (4)	Fe3—O14—Cs5B^v	92.5 (4)
S7—Cs5A—S7^v	84.19 (6)	Cs2—O14—Cs5B^v	127.7 (4)
O16^v—Cs5B—O24^v	89.4 (3)	S6—O14—Cs5A	88.1 (2)
Cs5B^v—Cs5B—O21	100.5 (8)	Fe3—O14—Cs5A	84.93 (16)
O16^v—Cs5B—O21	156.9 (4)	Cs2—O14—Cs5A	139.76 (14)
O24^v—Cs5B—O21	113.3 (3)	S5—O15—Fe1	130.4 (3)
Cs5B^v—Cs5B—O16	72.0 (7)	S5—O15—Cs6C	96.9 (3)
O16^v—Cs5B—O16	88.4 (3)	Fe1—O15—Cs6C	115.1 (3)
O24^v—Cs5B—O16	172.7 (9)	S5—O15—Cs3^vi	114.7 (2)
O21—Cs5B—O16	69.7 (2)	Fe1—O15—Cs3^vi	108.03 (19)
Cs5B^v—Cs5B—O12	141.3 (8)	S5—O15—Cs6A	87.1 (2)
O16^v—Cs5B—O12	127.0 (8)	Fe1—O15—Cs6A	90.16 (17)
O24^v—Cs5B—O12	107.1 (4)	Cs3^vi—O15—Cs6A	122.85 (15)
O21—Cs5B—O12	43.7 (2)	S6—O16—Cs5B^v	118.0 (3)
O16—Cs5B—O12	79.8 (3)	S6—O16—Cs5B	124.1 (4)
O16^v—Cs5B—O14^v	42.40 (18)	Cs5B^v—O16—Cs5B	29.2 (9)
O24^v—Cs5B—O14^v	47.91 (17)	S6—O16—Cs5A	119.3 (3)
O21—Cs5B—O14^v	157.5 (4)	S6—O16—Cs6A	96.6 (3)
O16—Cs5B—O14^v	130.7 (3)	S4—O17—Cs1	110.1 (2)
O12—Cs5B—O14^v	122.7 (7)	S4—O17—Cs2	105.3 (2)
O16^v—Cs5B—O30^v	123.1 (4)	Cs1—O17—Cs2	99.29 (14)
O24^v—Cs5B—O30^v	41.33 (15)	S4—O17—Cs2^i	77.1 (2)
O21—Cs5B—O30^v	76.2 (2)	Cs1—O17—Cs2^i	168.77 (16)
O16—Cs5B—O30^v	144.1 (3)	Cs2—O17—Cs2^i	86.69 (11)
O12—Cs5B—O30^v	67.8 (3)	S1—O18—Cs3^ii	104.4 (2)
O14^v—Cs5B—O30^v	81.8 (2)	S1—O18—Cs6C^viii	157.2 (3)
Cs5B^v—Cs5B—O24	54.9 (5)	Cs3^ii—O18—Cs6C^viii	90.4 (3)
O16^v—Cs5B—O24	133.7 (7)	S7—O19—Fe2	134.9 (3)
O24^v—Cs5B—O24	99.1 (5)	S7—O19—Cs4^iv	99.5 (2)
O21—Cs5B—O24	50.4 (3)	Fe2—O19—Cs4^iv	125.58 (19)
O16—Cs5B—O24	77.5 (4)	S4—O20—Fe1	136.4 (3)
O12—Cs5B—O24	93.9 (2)	S4—O20—Cs1	95.6 (2)
O14^v—Cs5B—O24	134.4 (6)	Fe1—O20—Cs1	121.4 (2)
O30^v—Cs5B—O24	89.4 (3)	S4—O20—Cs3^ii	93.4 (2)
O16^v—Cs5B—O21^v	62.7 (2)	Fe1—O20—Cs3^ii	99.53 (17)
O24^v—Cs5B—O21^v	50.2 (2)	Cs1—O20—Cs3^ii	102.44 (12)
O21—Cs5B—O21^v	135.6 (7)	S5—O21—Fe3	135.7 (3)
O16—Cs5B—O21^v	122.8 (5)	S5—O21—Cs5B	109.4 (5)
O12—Cs5B—O21^v	157.2 (3)	Fe3—O21—Cs5B	114.2 (5)
O14^v—Cs5B—O21^v	47.17 (16)	S5—O21—Cs5A	123.5 (2)
O30^v—Cs5B—O21^v	89.6 (2)	Fe3—O21—Cs5A	100.27 (17)
O24—Cs5B—O21^v	88.4 (6)	S5—O21—Cs5B^v	133.0 (3)
Cs5B^v—Cs5B—S5	121.8 (8)	Fe3—O21—Cs5B^v	90.0 (3)
O16^v—Cs5B—S5	146.8 (7)	Cs5A—O21—Cs5B^v	11.1 (3)
O24^v—Cs5B—S5	109.4 (3)	S6—O22—Fe1	135.6 (3)
O21—Cs5B—S5	21.75 (15)	S6—O22—Cs6A	109.7 (3)
O16—Cs5B—S5	75.9 (2)	Fe1—O22—Cs6A	111.5 (2)
O12—Cs5B—S5	22.27 (11)	S2—O23—Cs1^iii	114.2 (2)
O14^v—Cs5B—S5	140.9 (6)	S2—O23—Cs3	122.4 (3)
O30^v—Cs5B—S5	68.20 (19)	Cs1^iii—O23—Cs3	111.93 (14)
O24—Cs5B—S5	71.6 (2)	S7—O24—Fe3	133.9 (3)
O21^v—Cs5B—S5	149.7 (4)	S7—O24—Cs5B^v	115.1 (3)
O16^v—Cs5B—S6^v	19.57 (12)	Fe3—O24—Cs5B^v	110.7 (3)
O24^v—Cs5B—S6^v	70.08 (19)	S7—O24—Cs5A	118.9 (2)
O21—Cs5B—S6^v	171.6 (8)	Fe3—O24—Cs5A	104.12 (18)
O16—Cs5B—S6^v	107.9 (2)	S7—O24—Cs5B	125.0 (3)
O12—Cs5B—S6^v	128.3 (7)	Fe3—O24—Cs5B	95.5 (3)
O14^v—Cs5B—S6^v	22.83 (10)	Cs5B^v—O24—Cs5B	24.4 (7)
O30^v—Cs5B—S6^v	104.2 (3)	S1—O25—Cs3^vi	107.0 (2)
O24—Cs5B—S6^v	137.8 (6)	S1—O25—Cs1^iii	94.5 (2)
O21^v—Cs5B—S6^v	52.66 (14)	Cs3^vi—O25—Cs1^iii	154.87 (16)
S5—Cs5B—S6^v	150.6 (7)	S5—O26—Cs4	120.1 (3)
O22—Cs6A—O12	75.15 (15)	S2—O27—Cs1^i	118.2 (3)
O22—Cs6A—O16	43.45 (13)	S2—O27—Cs2^i	102.5 (2)
O12—Cs6A—O16	78.19 (16)	Cs1^i—O27—Cs2^i	94.57 (13)
O22—Cs6A—O32W	48.72 (13)	S4—O28—Cs3^ii	113.9 (3)
O12—Cs6A—O32W	85.82 (16)	S4—O28—Cs2^i	87.1 (2)
O16—Cs6A—O32W	92.01 (14)	Cs3^ii—O28—Cs2^i	158.93 (17)
O22—Cs6A—O15	48.81 (13)	S6—O29—Cs2	108.2 (3)
O12—Cs6A—O15	40.17 (13)	S6—O29—Cs1	127.1 (3)
O16—Cs6A—O15	78.88 (13)	Cs2—O29—Cs1	101.33 (15)
O32W—Cs6A—O15	45.96 (12)	S7—O30—Cs4^v	104.9 (3)
O22—Cs6A—S6	21.57 (9)	S7—O30—Cs4^iv	104.1 (2)
O12—Cs6A—S6	78.84 (12)	Cs4^v—O30—Cs4^iv	94.72 (14)
O16—Cs6A—S6	22.34 (9)	S7—O30—Cs5B^v	90.4 (3)
O32W—Cs6A—S6	69.73 (10)	Cs4^v—O30—Cs5B^v	102.1 (3)
O15—Cs6A—S6	64.76 (9)	Cs4^iv—O30—Cs5B^v	154.2 (4)
O22—Cs6A—S5	56.83 (11)	Fe2—O31W—Cs2	113.30 (17)
O12—Cs6A—S5	19.97 (10)	Fe2—O31W—H31A	107 (5)
O16—Cs6A—S5	71.00 (11)	Cs2—O31W—H31A	135 (5)
O32W—Cs6A—S5	68.07 (10)	Fe2—O31W—H31B	115 (7)
O15—Cs6A—S5	22.33 (8)	Cs2—O31W—H31B	72 (6)
S6—Cs6A—S5	64.90 (6)	H31A—O31W—H31B	108 (4)
O22—Cs6A—Fe1	26.19 (10)	Fe1—O32W—Cs6A	96.28 (17)
O12—Cs6A—Fe1	66.13 (12)	Fe1—O32W—Cs6C	108.9 (3)
O16—Cs6A—Fe1	67.78 (10)	Fe1—O32W—H32A	115 (5)
O32W—Cs6A—Fe1	29.08 (8)	Cs6A—O32W—H32A	109 (5)
O15—Cs6A—Fe1	28.79 (8)	Cs6C—O32W—H32A	64 (5)
S6—Cs6A—Fe1	47.21 (5)	Fe1—O32W—H32B	116 (6)
S5—Cs6A—Fe1	46.22 (5)	Cs6A—O32W—H32B	109 (7)
O22—Cs6A—Cs1	43.62 (11)	Cs6C—O32W—H32B	131 (7)
O12—Cs6A—Cs1	118.43 (12)	H32A—O32W—H32B	110 (5)
O16—Cs6A—Cs1	63.06 (11)	Fe2—O33W—Cs3	98.78 (16)
O32W—Cs6A—Cs1	52.41 (9)	Fe2—O33W—H33A	126 (5)
O15—Cs6A—Cs1	84.69 (10)	Cs3—O33W—H33A	89 (6)
S6—Cs6A—Cs1	47.67 (5)	Fe2—O33W—H33B	113 (5)
S5—Cs6A—Cs1	99.16 (7)	Cs3—O33W—H33B	74 (6)
Fe1—Cs6A—Cs1	55.90 (4)	H33A—O33W—H33B	120 (5)
Cs6B^vii—Cs6B—Cs1	156.8 (5)	H34A—O34W—H34B	111 (5)
Cs2^x—Cs6B—Cs1	71.59 (17)	Cs3^vi—O35W—H35A	88.2 (9)
O18^viii—Cs6C—O12	112.9 (4)	Cs3^vi—O35W—H35B	140.7 (10)
O18^viii—Cs6C—O15	70.5 (3)	H35A—O35W—H35B	107.2 (12)
O12—Cs6C—O15	42.85 (19)	H36A—O36W—H36B	123 (2)
O18^viii—Cs6C—O32W	46.7 (2)	H37A—O37W—H37B	131 (2)
O12—Cs6C—O32W	84.0 (3)	Cs2^i—O38W—H38A	90 (10)
O15—Cs6C—O32W	47.8 (2)	Cs2^i—O38W—H38B	137 (10)
O18^viii—Cs6C—S5	91.8 (3)	H38A—O38W—H38B	115 (6)
O12—Cs6C—S5	21.04 (12)

Symmetry codes: (i) −x+3/2, −y+3/2, −z+2; (ii) −x+3/2, y+1/2, −z+3/2; (iii) −x+3/2, y−1/2, −z+3/2; (iv) x, −y+1, z+1/2; (v) −x+1, y, −z+3/2; (vi) x, −y+1, z−1/2; (vii) −x+1, −y+2, −z+1; (viii) −x+3/2, −y+3/2, −z+1; (ix) −x+1, y, −z+1/2; (x) x, −y+2, z−1/2; (xi) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O31W—H31A···O13^iv	0.88 (2)	1.80 (3)	2.647 (6)	162 (7)
O32W—H32B···O23^ii	0.88 (2)	1.79 (3)	2.667 (7)	171 (8)
O33W—H33A···O26^iv	0.86 (2)	1.85 (3)	2.695 (7)	168 (8)
O34W—H34A···O34W^vii	0.89 (2)	2.57 (2)	3.25 (4)	134 (1)
O35W—H35B···O2^vi	1.01 (1)	1.96 (1)	2.711 (14)	128 (1)

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