Hexacopper(I) phospho­rus(V) bromide penta­(selenide/sulfide), Cu₆P(Se_0.7S_0.3)₅Br

This work illustrates possible diffusion paths for Cu^I ions in a highly disordered structure of a superionic conductor of the argyrodite family. The Cu₆P(Se_0.7S_0.3)₅Br cubic structure is built from a [P(Se_0.7S_0.3)₅Br] framework in which Cu^I ions are distributed in various tetra­hedral, triangular and linear sites. There are two types of disorder in the structure. The first type results from the fact that there are fewer Cu^I ions than the number of positions available for them in the unit cell. The second type is due to the static distribution of Se and S atoms in the [P(Se_0.7S_0.3)₅Br] framework. The title compound is a solid solution of two efficient ionic conductors, namely Cu₆PSe₅Br and Cu₆PS₅Br, in which high ionic conductivity results from order-disorder phenomena in the copper substructure. To shed light on the distribution of Cu^I ions in disordered Cu₆P(Se_0.7S_0.3)₅Br, we refined their positions using a combination of a nonharmonic approach and a split-atom model. At room temperature, Cu^I ions show strong anharmonic vibrations along the edge of the (Br)₄ tetra­hedra. The probability density functions of the Cu^I ions overlap and reveal possible diffusion paths.

S1. Comment

The crystal structures of copper and silver argyrodites have recently been studied extensively because of their promising properties for electrochemical devices. Copper- and silver-based argyrodites are efficient ionic conductors. However, the ionic conductivity shows a significant dependence on the composition (Beeken et al., 2003, 2005; Gagor et al., 2006).

As for previously described argyrodites (Nilges & Pfitzner, 2005; Gaudin et al., 2000), the combination of a split-atom model and a nonharmonic [anharmonic?] development of displacement parameters in the structure determination reveals possible diffusion paths for the mobile ions. In the crystal structure of Cu₆P(Se_0.7S_0.3)₅Br, 24 Cu atoms are distributed among 72 permissible positions in the unit cell. Cu ions are statistically located on the edge of the (Br)₄ tetrahedra and occupy two independent 24 g and 48 h Wyckoff positions. The 24 g position is triangularly coordinated by Se/S, while the 48 h position is tetrahedrally coordinated by Se/S and Br. Both triangular and tetrahedral environments are slightly deformed, because the Cu positions are shifted from the centre towards Se/S and the face of the tetrahedron, respectively. Fig. 1 shows the characteristic coordination and distribution of the Cu atoms in this phase.

At room temperature, Cu atoms show strong anharmonic vibrations along the edge of the (Br)₄ tetrahedra. Taking into account both the close proximity of the Cu1 and Cu2 positions and their partial occupation, it is probable that a jump of a Cu ion between them is readily thermally activated and Cu ions are able to overcome the potential barrier to the neighbouring lattice site. The probability density functions (PDFs) of the Cu atoms overlap. The joint function reveals a possible pathway for copper migration [for more details concerning joint PDF analysis, see Bachmann & Shulz (1984)]. Fig. 2 shows the joint PDF of atoms Cu1 and Cu2 along the edge of the (Br)₄ tetrahedra. From the shape of the joint PDF, we can categorize Cu₆P(Se_0.7S_0.3)₅Br as a Type 1 copper argyrodite, according to the classification introduced by Nilges & Pfitzner (2005). A similar copper substructure is demonstrated in the crystal structures of Cu₆PS₅I, Cu₆PS₅Br and Cu₆AsS₅I. For the Type 1 argyrodites, the most probable path of copper migration leads through a double tetrahedron face and a new 16 e position.

Related literature

For related literature, see: Bachmann & Shulz (1984); Beeken et al. (2003, 2005); Coppens (1997); Gagor et al. (2006); Gaudin et al. (2000); Nilges & Pfitzner (2005); Studenyak et al. (2003).

S2. Experimental

Single crystals of Cu₆P(Se_0.7S_0.3)₅Br were obtained by the conventional vapour-transport method at Uzhhorod State University. For details of the crystal preparation, see Studenyak et al. (2003).

S3. Refinement

The displacement parameters of atoms Cu2 were refined in the third-order anharmonic approximation using the Gram–Chalier model [for more details, see Coppens (1997)]. The calculated tensor C_ijk parameters (multiplied by 10⁵) are as follows: C₁₁₂ = C₁₁₃ = -0.36 (4), C₁₂₂ = C₁₃₃ = 0.22 (3), C₂₂₂ = C₃₃₃ = -0.38 (5), C₂₂₃ = C₂₃₃ = 0.14 (4), and C₁₂₃ = -0.10 (6). The nonharmonic [anharmonic?] refinement of the Cu2 displacement parameters improved the residual factor R₁ and reduced the electron residuals in the difference Fourier maps in the vicinity of the Cu2 position. Anharmonic displacement parameters were refined separately. The occupancy, coordinates and anisotropic displacement parameters of the Cu2 position were constrained. For atom Cu1, anisotropic refinement was applied.

A separate refinement of the occupancy factors of the Se2 and Br1 positions was performed. The refined occupancies of Se2 and Br1 were 1.01 (1) and 0.99 (1), respectively. As a result, the occupancies of these two positions were set to 1 and were not refined. The sum of the occupancies of atoms Se1 and S1 was constrained to 1.

Computing details

Data collection: CrysAlis CCD (Oxford Diffraction, 2007); cell refinement: CrysAlis RED; data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: (Jana2000; Petricek et al., 2000); molecular graphics: Diamond (Brandenburg & Putz, 2005); software used to prepare material for publication: publCIF (Westrip, 2007).

Figures

	Fig. 1. The coordination system in Cu6P(Se0.7S0.3)5Br. Displacement ellipsoids are drawn at the 50% probability level.
	Fig. 2. Joint probability density function map of atoms Cu1 and Cu2. Contour intervals are 0.01 atom Å^-3 and the positive cutoff is 1 atom Å^-3; plane (110).

Hexacopper(I) phosphorus(V) bromide penta(selenide/sulfide)

Crystal data

Cu6P(Se0.7S0.3)5Br	Dx = 5.453 Mg m^−3
Mr = 816.8	Mo Kα radiation, λ = 0.71069 Å
Cubic, F43m	Cell parameters from 4723 reflections
Hall symbol: F -4 2 3	θ = 3.5–46.2°
a = 9.9821 (11) Å	µ = 29.58 mm^−1
V = 994.64 (19) Å^3	T = 298 K
Z = 4	Prism, dark red
F(000) = 1469.6	0.31 × 0.12 × 0.08 mm

Data collection

Kuma KM-4 with CCD area-detector diffractometer	275 independent reflections
Radiation source: fine-focus sealed tube	259 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.059
Detector resolution: 1024x1024 pixels mm^-1	θmax = 35.6°, θmin = 3.5°
ω scans	h = −16→16
Absorption correction: numerical (X-RED; Stoe & Cie, 1999)	k = −16→16
Tmin = 0.028, Tmax = 0.227	l = −16→16
4723 measured reflections

Refinement

Refinement on F	(Δ/σ)max = 0.0002
R[F^2 > 2σ(F^2)] = 0.026	Δρmax = 0.78 e Å^−3
wR(F^2) = 0.042	Δρmin = −0.70 e Å^−3
S = 1.44	Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
275 reflections	Extinction coefficient: 0.060 (10)
23 parameters	Absolute structure: Flack (1983), 121 Friedel pairs
0 restraints	Absolute structure parameter: −0.02 (6)
Weighting scheme based on measured s.u.'s w = 1/[σ^2(F) + 0.0004F^2]

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Br1	0	0	0	0.0288 (2)
P1	0	0.5	0	0.0119 (3)
Se1	−0.12481 (6)	0.37519 (6)	0.12481 (6)	0.01599 (13)	0.5921
S1	−0.124808	0.375192	0.124808	0.01599 (13)	0.4079
Se2	0.25	0.25	0.25	0.0350 (3)
Cu1	0.0254 (2)	0.25	0.25	0.0581 (8)	0.486
Cu2	0.0184 (3)	0.1762 (3)	0.1762 (3)	0.0445 (7)	0.2653

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Br1	0.0288 (3)	0.0288 (3)	0.0288 (3)	0	0	0
P1	0.0119 (5)	0.0119 (5)	0.0119 (5)	0	0	0
Se1	0.0160 (2)	0.0160 (2)	0.0160 (2)	−0.00224 (12)	0.00224 (12)	0.00224 (12)
S1	0.0160 (2)	0.0160 (2)	0.0160 (2)	−0.00224 (12)	0.00224 (12)	0.00224 (12)
Se2	0.0350 (5)	0.0350 (5)	0.0350 (5)	0	0	0
Cu1	0.0291 (11)	0.0726 (15)	0.0726 (15)	0	0	0.044 (2)
Cu2	0.0431 (18)	0.0451 (9)	0.0451 (9)	−0.0081 (10)	−0.0081 (10)	0.0065 (13)

Geometric parameters (Å, º)

Br1—Cu2	2.494 (3)	S1—Cu2^viii	2.501 (3)
Br1—Cu2^i	2.494 (3)	S1—Cu2^xviii	2.501 (3)
Br1—Cu2^ii	2.494 (3)	Se2—Cu1	2.242 (2)
Br1—Cu2^iii	2.494 (3)	Se2—Cu1^xix	2.242 (2)
Br1—Cu2^iv	2.494 (3)	Se2—Cu1^iii	2.242 (2)
Br1—Cu2^v	2.494 (3)	Se2—Cu1^xx	2.242 (2)
Br1—Cu2^vi	2.494 (3)	Se2—Cu1^xxi	2.242 (2)
Br1—Cu2^vii	2.494 (3)	Se2—Cu1^ix	2.242 (2)
Br1—Cu2^viii	2.494 (3)	Se2—Cu2	2.536 (3)
Br1—Cu2^ix	2.494 (3)	Se2—Cu2^xix	2.536 (3)
Br1—Cu2^x	2.494 (3)	Se2—Cu2^xvi	2.536 (3)
Br1—Cu2^xi	2.494 (3)	Se2—Cu2^iii	2.536 (3)
P1—S1	2.1579	Se2—Cu2^xx	2.536 (3)
P1—S1^xii	2.1579	Se2—Cu2^xxii	2.536 (3)
P1—S1^xiii	2.1579	Se2—Cu2^xxiii	2.536 (3)
P1—S1^xiv	2.1579	Se2—Cu2^xxiv	2.536 (3)
Se1—Cu1	2.3174 (17)	Se2—Cu2^xxi	2.536 (3)
Se1—Cu1^xv	2.3174 (17)	Se2—Cu2^ix	2.536 (3)
Se1—Cu1^viii	2.3174 (17)	Se2—Cu2^xxv	2.536 (3)
Se1—Cu2	2.501 (3)	Se2—Cu2^xxvi	2.536 (3)
Se1—Cu2^xvi	2.501 (3)	Cu1—Cu2	1.044 (3)
Se1—Cu2^xv	2.501 (3)	Cu1—Cu2^xix	2.855 (3)
Se1—Cu2^xvii	2.501 (3)	Cu1—Cu2^xvi	1.044 (3)
Se1—Cu2^viii	2.501 (3)	Cu1—Cu2^iii	2.855 (3)
Se1—Cu2^xviii	2.501 (3)	Cu1—Cu2^ix	2.855 (3)
S1—Cu1	2.3174 (15)	Cu1—Cu2^xxv	2.855 (3)
S1—Cu1^xv	2.3174 (15)	Cu2—Cu2^xvi	2.084 (4)
S1—Cu1^viii	2.3174 (15)	Cu2—Cu2^iii	2.227 (4)
S1—Cu2	2.501 (3)	Cu2—Cu2^v	2.747 (4)
S1—Cu2^xvi	2.501 (3)	Cu2—Cu2^viii	2.747 (4)
S1—Cu2^xv	2.501 (3)	Cu2—Cu2^ix	2.227 (4)
S1—Cu2^xvii	2.501 (3)
Cu2—Br1—Cu2^i	119.82 (9)	Cu1^xx—Se2—Cu1^xxi	90
Cu2—Br1—Cu2^ii	171.55 (9)	Cu1^xx—Se2—Cu1^ix	90
Cu2—Br1—Cu2^iii	53.05 (9)	Cu1^xx—Se2—Cu2	155.73 (6)
Cu2—Br1—Cu2^iv	90.31 (8)	Cu1^xx—Se2—Cu2^xix	106.89 (6)
Cu2—Br1—Cu2^v	66.83 (9)	Cu1^xx—Se2—Cu2^xvi	155.73 (6)
Cu2—Br1—Cu2^vi	119.82 (9)	Cu1^xx—Se2—Cu2^iii	106.89 (6)
Cu2—Br1—Cu2^vii	90.31 (8)	Cu1^xx—Se2—Cu2^xxii	73.11 (6)
Cu2—Br1—Cu2^viii	66.83 (9)	Cu1^xx—Se2—Cu2^xxiii	73.11 (6)
Cu2—Br1—Cu2^ix	53.05 (9)	Cu1^xx—Se2—Cu2^xxi	73.11 (6)
Cu2—Br1—Cu2^x	119.82 (9)	Cu1^xx—Se2—Cu2^ix	106.89 (6)
Cu2—Br1—Cu2^xi	119.82 (9)	Cu1^xx—Se2—Cu2^xxv	106.89 (6)
Cu2^i—Br1—Cu2	119.82 (9)	Cu1^xx—Se2—Cu2^xxvi	73.11 (6)
Cu2^i—Br1—Cu2^ii	53.05 (9)	Cu1^xxi—Se2—Cu1	90
Cu2^i—Br1—Cu2^iii	90.31 (8)	Cu1^xxi—Se2—Cu1^xix	90
Cu2^i—Br1—Cu2^iv	119.82 (9)	Cu1^xxi—Se2—Cu1^iii	90
Cu2^i—Br1—Cu2^v	171.55 (9)	Cu1^xxi—Se2—Cu1^xx	90
Cu2^i—Br1—Cu2^vi	90.31 (8)	Cu1^xxi—Se2—Cu1^ix	180
Cu2^i—Br1—Cu2^vii	66.83 (9)	Cu1^xxi—Se2—Cu2	106.89 (6)
Cu2^i—Br1—Cu2^viii	119.82 (9)	Cu1^xxi—Se2—Cu2^xix	73.11 (6)
Cu2^i—Br1—Cu2^ix	66.83 (9)	Cu1^xxi—Se2—Cu2^xvi	73.11 (6)
Cu2^i—Br1—Cu2^x	53.05 (9)	Cu1^xxi—Se2—Cu2^iii	106.89 (6)
Cu2^i—Br1—Cu2^xi	119.82 (9)	Cu1^xxi—Se2—Cu2^xx	106.89 (6)
Cu2^ii—Br1—Cu2	171.55 (9)	Cu1^xxi—Se2—Cu2^xxii	106.89 (6)
Cu2^ii—Br1—Cu2^i	53.05 (9)	Cu1^xxi—Se2—Cu2^xxiii	73.11 (6)
Cu2^ii—Br1—Cu2^iii	119.82 (9)	Cu1^xxi—Se2—Cu2^xxiv	73.11 (6)
Cu2^ii—Br1—Cu2^iv	90.31 (8)	Cu1^xxi—Se2—Cu2^ix	155.73 (6)
Cu2^ii—Br1—Cu2^v	119.82 (9)	Cu1^xxi—Se2—Cu2^xxvi	155.73 (6)
Cu2^ii—Br1—Cu2^vi	66.83 (9)	Cu1^ix—Se2—Cu1	90
Cu2^ii—Br1—Cu2^vii	90.31 (8)	Cu1^ix—Se2—Cu1^xix	90
Cu2^ii—Br1—Cu2^viii	119.82 (9)	Cu1^ix—Se2—Cu1^iii	90
Cu2^ii—Br1—Cu2^ix	119.82 (9)	Cu1^ix—Se2—Cu1^xx	90
Cu2^ii—Br1—Cu2^x	53.05 (9)	Cu1^ix—Se2—Cu1^xxi	180
Cu2^ii—Br1—Cu2^xi	66.83 (9)	Cu1^ix—Se2—Cu2	73.11 (6)
Cu2^iii—Br1—Cu2	53.05 (9)	Cu1^ix—Se2—Cu2^xix	106.89 (6)
Cu2^iii—Br1—Cu2^i	90.31 (8)	Cu1^ix—Se2—Cu2^xvi	106.89 (6)
Cu2^iii—Br1—Cu2^ii	119.82 (9)	Cu1^ix—Se2—Cu2^iii	73.11 (6)
Cu2^iii—Br1—Cu2^iv	66.83 (9)	Cu1^ix—Se2—Cu2^xx	73.11 (6)
Cu2^iii—Br1—Cu2^v	90.31 (8)	Cu1^ix—Se2—Cu2^xxii	73.11 (6)
Cu2^iii—Br1—Cu2^vi	171.55 (9)	Cu1^ix—Se2—Cu2^xxiii	106.89 (6)
Cu2^iii—Br1—Cu2^vii	119.82 (9)	Cu1^ix—Se2—Cu2^xxiv	106.89 (6)
Cu2^iii—Br1—Cu2^viii	119.82 (9)	Cu1^ix—Se2—Cu2^xxi	155.73 (6)
Cu2^iii—Br1—Cu2^ix	53.05 (9)	Cu1^ix—Se2—Cu2^xxv	155.73 (6)
Cu2^iii—Br1—Cu2^x	66.83 (9)	Cu2—Se2—Cu2^xix	94.84 (8)
Cu2^iii—Br1—Cu2^xi	119.82 (9)	Cu2—Se2—Cu2^xvi	48.53 (8)
Cu2^iv—Br1—Cu2	90.31 (8)	Cu2—Se2—Cu2^iii	52.10 (8)
Cu2^iv—Br1—Cu2^i	119.82 (9)	Cu2—Se2—Cu2^xx	146.21 (8)
Cu2^iv—Br1—Cu2^ii	90.31 (8)	Cu2—Se2—Cu2^xxii	116.45 (8)
Cu2^iv—Br1—Cu2^iii	66.83 (9)	Cu2—Se2—Cu2^xxiii	94.84 (8)
Cu2^iv—Br1—Cu2^v	53.05 (9)	Cu2—Se2—Cu2^xxiv	146.21 (8)
Cu2^iv—Br1—Cu2^vi	119.82 (9)	Cu2—Se2—Cu2^xxi	116.45 (8)
Cu2^iv—Br1—Cu2^vii	171.55 (9)	Cu2—Se2—Cu2^ix	52.10 (8)
Cu2^iv—Br1—Cu2^viii	119.82 (9)	Cu2—Se2—Cu2^xxv	94.84 (8)
Cu2^iv—Br1—Cu2^ix	119.82 (9)	Cu2—Se2—Cu2^xxvi	94.84 (8)
Cu2^iv—Br1—Cu2^x	66.83 (9)	Cu2^xix—Se2—Cu2	94.84 (8)
Cu2^iv—Br1—Cu2^xi	53.05 (9)	Cu2^xix—Se2—Cu2^xvi	52.10 (8)
Cu2^v—Br1—Cu2	66.83 (9)	Cu2^xix—Se2—Cu2^iii	146.21 (8)
Cu2^v—Br1—Cu2^i	171.55 (9)	Cu2^xix—Se2—Cu2^xx	94.84 (8)
Cu2^v—Br1—Cu2^ii	119.82 (9)	Cu2^xix—Se2—Cu2^xxii	48.53 (8)
Cu2^v—Br1—Cu2^iii	90.31 (8)	Cu2^xix—Se2—Cu2^xxiii	146.21 (8)
Cu2^v—Br1—Cu2^iv	53.05 (9)	Cu2^xix—Se2—Cu2^xxiv	116.45 (8)
Cu2^v—Br1—Cu2^vi	90.31 (8)	Cu2^xix—Se2—Cu2^xxi	94.84 (8)
Cu2^v—Br1—Cu2^vii	119.82 (9)	Cu2^xix—Se2—Cu2^ix	116.45 (8)
Cu2^v—Br1—Cu2^viii	66.83 (9)	Cu2^xix—Se2—Cu2^xxv	52.10 (8)
Cu2^v—Br1—Cu2^ix	119.82 (9)	Cu2^xix—Se2—Cu2^xxvi	94.84 (8)
Cu2^v—Br1—Cu2^x	119.82 (9)	Cu2^xvi—Se2—Cu2	48.53 (8)
Cu2^v—Br1—Cu2^xi	53.05 (9)	Cu2^xvi—Se2—Cu2^xix	52.10 (8)
Cu2^vi—Br1—Cu2	119.82 (9)	Cu2^xvi—Se2—Cu2^iii	94.84 (8)
Cu2^vi—Br1—Cu2^i	90.31 (8)	Cu2^xvi—Se2—Cu2^xx	146.21 (8)
Cu2^vi—Br1—Cu2^ii	66.83 (9)	Cu2^xvi—Se2—Cu2^xxii	94.84 (8)
Cu2^vi—Br1—Cu2^iii	171.55 (9)	Cu2^xvi—Se2—Cu2^xxiii	116.45 (8)
Cu2^vi—Br1—Cu2^iv	119.82 (9)	Cu2^xvi—Se2—Cu2^xxiv	146.21 (8)
Cu2^vi—Br1—Cu2^v	90.31 (8)	Cu2^xvi—Se2—Cu2^xxi	94.84 (8)
Cu2^vi—Br1—Cu2^vii	53.05 (9)	Cu2^xvi—Se2—Cu2^ix	94.84 (8)
Cu2^vi—Br1—Cu2^viii	53.05 (9)	Cu2^xvi—Se2—Cu2^xxv	52.10 (8)
Cu2^vi—Br1—Cu2^ix	119.82 (9)	Cu2^xvi—Se2—Cu2^xxvi	116.45 (8)
Cu2^vi—Br1—Cu2^x	119.82 (9)	Cu2^iii—Se2—Cu2	52.10 (8)
Cu2^vi—Br1—Cu2^xi	66.83 (9)	Cu2^iii—Se2—Cu2^xix	146.21 (8)
Cu2^vii—Br1—Cu2	90.31 (8)	Cu2^iii—Se2—Cu2^xvi	94.84 (8)
Cu2^vii—Br1—Cu2^i	66.83 (9)	Cu2^iii—Se2—Cu2^xx	116.45 (8)
Cu2^vii—Br1—Cu2^ii	90.31 (8)	Cu2^iii—Se2—Cu2^xxii	146.21 (8)
Cu2^vii—Br1—Cu2^iii	119.82 (9)	Cu2^iii—Se2—Cu2^xxiii	48.53 (8)
Cu2^vii—Br1—Cu2^iv	171.55 (9)	Cu2^iii—Se2—Cu2^xxiv	94.84 (8)
Cu2^vii—Br1—Cu2^v	119.82 (9)	Cu2^iii—Se2—Cu2^xxi	94.84 (8)
Cu2^vii—Br1—Cu2^vi	53.05 (9)	Cu2^iii—Se2—Cu2^ix	52.10 (8)
Cu2^vii—Br1—Cu2^viii	53.05 (9)	Cu2^iii—Se2—Cu2^xxv	116.45 (8)
Cu2^vii—Br1—Cu2^ix	66.83 (9)	Cu2^iii—Se2—Cu2^xxvi	94.84 (8)
Cu2^vii—Br1—Cu2^x	119.82 (9)	Cu2^xx—Se2—Cu2	146.21 (8)
Cu2^vii—Br1—Cu2^xi	119.82 (9)	Cu2^xx—Se2—Cu2^xix	94.84 (8)
Cu2^viii—Br1—Cu2	66.83 (9)	Cu2^xx—Se2—Cu2^xvi	146.21 (8)
Cu2^viii—Br1—Cu2^i	119.82 (9)	Cu2^xx—Se2—Cu2^iii	116.45 (8)
Cu2^viii—Br1—Cu2^ii	119.82 (9)	Cu2^xx—Se2—Cu2^xxii	52.10 (8)
Cu2^viii—Br1—Cu2^iii	119.82 (9)	Cu2^xx—Se2—Cu2^xxiii	94.84 (8)
Cu2^viii—Br1—Cu2^iv	119.82 (9)	Cu2^xx—Se2—Cu2^xxiv	48.53 (8)
Cu2^viii—Br1—Cu2^v	66.83 (9)	Cu2^xx—Se2—Cu2^xxi	94.84 (8)
Cu2^viii—Br1—Cu2^vi	53.05 (9)	Cu2^xx—Se2—Cu2^ix	94.84 (8)
Cu2^viii—Br1—Cu2^vii	53.05 (9)	Cu2^xx—Se2—Cu2^xxv	116.45 (8)
Cu2^viii—Br1—Cu2^ix	90.31 (8)	Cu2^xx—Se2—Cu2^xxvi	52.10 (8)
Cu2^viii—Br1—Cu2^x	171.55 (9)	Cu2^xxii—Se2—Cu2	116.45 (8)
Cu2^viii—Br1—Cu2^xi	90.31 (8)	Cu2^xxii—Se2—Cu2^xix	48.53 (8)
Cu2^ix—Br1—Cu2	53.05 (9)	Cu2^xxii—Se2—Cu2^xvi	94.84 (8)
Cu2^ix—Br1—Cu2^i	66.83 (9)	Cu2^xxii—Se2—Cu2^iii	146.21 (8)
Cu2^ix—Br1—Cu2^ii	119.82 (9)	Cu2^xxii—Se2—Cu2^xx	52.10 (8)
Cu2^ix—Br1—Cu2^iii	53.05 (9)	Cu2^xxii—Se2—Cu2^xxiii	146.21 (8)
Cu2^ix—Br1—Cu2^iv	119.82 (9)	Cu2^xxii—Se2—Cu2^xxiv	94.84 (8)
Cu2^ix—Br1—Cu2^v	119.82 (9)	Cu2^xxii—Se2—Cu2^xxi	116.45 (8)
Cu2^ix—Br1—Cu2^vi	119.82 (9)	Cu2^xxii—Se2—Cu2^ix	94.84 (8)
Cu2^ix—Br1—Cu2^vii	66.83 (9)	Cu2^xxii—Se2—Cu2^xxv	94.84 (8)
Cu2^ix—Br1—Cu2^viii	90.31 (8)	Cu2^xxii—Se2—Cu2^xxvi	52.10 (8)
Cu2^ix—Br1—Cu2^x	90.31 (8)	Cu2^xxiii—Se2—Cu2	94.84 (8)
Cu2^ix—Br1—Cu2^xi	171.55 (9)	Cu2^xxiii—Se2—Cu2^xix	146.21 (8)
Cu2^x—Br1—Cu2	119.82 (9)	Cu2^xxiii—Se2—Cu2^xvi	116.45 (8)
Cu2^x—Br1—Cu2^i	53.05 (9)	Cu2^xxiii—Se2—Cu2^iii	48.53 (8)
Cu2^x—Br1—Cu2^ii	53.05 (9)	Cu2^xxiii—Se2—Cu2^xx	94.84 (8)
Cu2^x—Br1—Cu2^iii	66.83 (9)	Cu2^xxiii—Se2—Cu2^xxii	146.21 (8)
Cu2^x—Br1—Cu2^iv	66.83 (9)	Cu2^xxiii—Se2—Cu2^xxiv	52.10 (8)
Cu2^x—Br1—Cu2^v	119.82 (9)	Cu2^xxiii—Se2—Cu2^xxi	52.10 (8)
Cu2^x—Br1—Cu2^vi	119.82 (9)	Cu2^xxiii—Se2—Cu2^ix	94.84 (8)
Cu2^x—Br1—Cu2^vii	119.82 (9)	Cu2^xxiii—Se2—Cu2^xxv	94.84 (8)
Cu2^x—Br1—Cu2^viii	171.55 (9)	Cu2^xxiii—Se2—Cu2^xxvi	116.45 (8)
Cu2^x—Br1—Cu2^ix	90.31 (8)	Cu2^xxiv—Se2—Cu2	146.21 (8)
Cu2^x—Br1—Cu2^xi	90.31 (8)	Cu2^xxiv—Se2—Cu2^xix	116.45 (8)
Cu2^xi—Br1—Cu2	119.82 (9)	Cu2^xxiv—Se2—Cu2^xvi	146.21 (8)
Cu2^xi—Br1—Cu2^i	119.82 (9)	Cu2^xxiv—Se2—Cu2^iii	94.84 (8)
Cu2^xi—Br1—Cu2^ii	66.83 (9)	Cu2^xxiv—Se2—Cu2^xx	48.53 (8)
Cu2^xi—Br1—Cu2^iii	119.82 (9)	Cu2^xxiv—Se2—Cu2^xxii	94.84 (8)
Cu2^xi—Br1—Cu2^iv	53.05 (9)	Cu2^xxiv—Se2—Cu2^xxiii	52.10 (8)
Cu2^xi—Br1—Cu2^v	53.05 (9)	Cu2^xxiv—Se2—Cu2^xxi	52.10 (8)
Cu2^xi—Br1—Cu2^vi	66.83 (9)	Cu2^xxiv—Se2—Cu2^ix	116.45 (8)
Cu2^xi—Br1—Cu2^vii	119.82 (9)	Cu2^xxiv—Se2—Cu2^xxv	94.84 (8)
Cu2^xi—Br1—Cu2^viii	90.31 (8)	Cu2^xxiv—Se2—Cu2^xxvi	94.84 (8)
Cu2^xi—Br1—Cu2^ix	171.55 (9)	Cu2^xxi—Se2—Cu2	116.45 (8)
Cu2^xi—Br1—Cu2^x	90.31 (8)	Cu2^xxi—Se2—Cu2^xix	94.84 (8)
S1—P1—S1^xii	109.471	Cu2^xxi—Se2—Cu2^xvi	94.84 (8)
S1—P1—S1^xiii	109.471	Cu2^xxi—Se2—Cu2^iii	94.84 (8)
S1—P1—S1^xiv	109.471	Cu2^xxi—Se2—Cu2^xx	94.84 (8)
S1^xii—P1—S1	109.471	Cu2^xxi—Se2—Cu2^xxii	116.45 (8)
S1^xii—P1—S1^xiii	109.471	Cu2^xxi—Se2—Cu2^xxiii	52.10 (8)
S1^xii—P1—S1^xiv	109.471	Cu2^xxi—Se2—Cu2^xxiv	52.10 (8)
S1^xiii—P1—S1	109.471	Cu2^xxi—Se2—Cu2^ix	146.21 (8)
S1^xiii—P1—S1^xii	109.471	Cu2^xxi—Se2—Cu2^xxv	48.53 (8)
S1^xiii—P1—S1^xiv	109.471	Cu2^xxi—Se2—Cu2^xxvi	146.21 (8)
S1^xiv—P1—S1	109.471	Cu2^ix—Se2—Cu2	52.10 (8)
S1^xiv—P1—S1^xii	109.471	Cu2^ix—Se2—Cu2^xix	116.45 (8)
S1^xiv—P1—S1^xiii	109.471	Cu2^ix—Se2—Cu2^xvi	94.84 (8)
P1—Se1—Cu1	104.43 (5)	Cu2^ix—Se2—Cu2^iii	52.10 (8)
P1—Se1—Cu1^xv	104.43 (5)	Cu2^ix—Se2—Cu2^xx	94.84 (8)
P1—Se1—Cu1^viii	104.43 (5)	Cu2^ix—Se2—Cu2^xxii	94.84 (8)
P1—Se1—Cu2	104.30 (7)	Cu2^ix—Se2—Cu2^xxiii	94.84 (8)
P1—Se1—Cu2^xvi	104.30 (7)	Cu2^ix—Se2—Cu2^xxiv	116.45 (8)
P1—Se1—Cu2^xv	104.30 (7)	Cu2^ix—Se2—Cu2^xxi	146.21 (8)
P1—Se1—Cu2^xvii	104.30 (7)	Cu2^ix—Se2—Cu2^xxv	146.21 (8)
P1—Se1—Cu2^viii	104.30 (7)	Cu2^ix—Se2—Cu2^xxvi	48.53 (8)
P1—Se1—Cu2^xviii	104.30 (7)	Cu2^xxv—Se2—Cu2	94.84 (8)
Cu1—Se1—Cu1^xv	114.01 (4)	Cu2^xxv—Se2—Cu2^xix	52.10 (8)
Cu1—Se1—Cu1^viii	114.01 (4)	Cu2^xxv—Se2—Cu2^xvi	52.10 (8)
Cu1—Se1—Cu2^xv	135.36 (7)	Cu2^xxv—Se2—Cu2^iii	116.45 (8)
Cu1—Se1—Cu2^xvii	90.72 (7)	Cu2^xxv—Se2—Cu2^xx	116.45 (8)
Cu1—Se1—Cu2^viii	90.72 (7)	Cu2^xxv—Se2—Cu2^xxii	94.84 (8)
Cu1—Se1—Cu2^xviii	135.36 (7)	Cu2^xxv—Se2—Cu2^xxiii	94.84 (8)
Cu1^xv—Se1—Cu1	114.01 (4)	Cu2^xxv—Se2—Cu2^xxiv	94.84 (8)
Cu1^xv—Se1—Cu1^viii	114.01 (4)	Cu2^xxv—Se2—Cu2^xxi	48.53 (8)
Cu1^xv—Se1—Cu2	135.36 (7)	Cu2^xxv—Se2—Cu2^ix	146.21 (8)
Cu1^xv—Se1—Cu2^xvi	90.72 (7)	Cu2^xxv—Se2—Cu2^xxvi	146.21 (8)
Cu1^xv—Se1—Cu2^viii	135.36 (7)	Cu2^xxvi—Se2—Cu2	94.84 (8)
Cu1^xv—Se1—Cu2^xviii	90.72 (7)	Cu2^xxvi—Se2—Cu2^xix	94.84 (8)
Cu1^viii—Se1—Cu1	114.01 (4)	Cu2^xxvi—Se2—Cu2^xvi	116.45 (8)
Cu1^viii—Se1—Cu1^xv	114.01 (4)	Cu2^xxvi—Se2—Cu2^iii	94.84 (8)
Cu1^viii—Se1—Cu2	90.72 (7)	Cu2^xxvi—Se2—Cu2^xx	52.10 (8)
Cu1^viii—Se1—Cu2^xvi	135.36 (7)	Cu2^xxvi—Se2—Cu2^xxii	52.10 (8)
Cu1^viii—Se1—Cu2^xv	90.72 (7)	Cu2^xxvi—Se2—Cu2^xxiii	116.45 (8)
Cu1^viii—Se1—Cu2^xvii	135.36 (7)	Cu2^xxvi—Se2—Cu2^xxiv	94.84 (8)
Cu2—Se1—Cu2^xvi	49.26 (9)	Cu2^xxvi—Se2—Cu2^xxi	146.21 (8)
Cu2—Se1—Cu2^xv	150.03 (9)	Cu2^xxvi—Se2—Cu2^ix	48.53 (8)
Cu2—Se1—Cu2^xvii	114.11 (9)	Cu2^xxvi—Se2—Cu2^xxv	146.21 (8)
Cu2—Se1—Cu2^viii	66.63 (9)	S1—Cu1—S1^xxvii	99.39 (9)
Cu2—Se1—Cu2^xviii	114.11 (9)	S1—Cu1—Se2	130.30 (5)
Cu2^xvi—Se1—Cu2	49.26 (9)	S1—Cu1—Cu2	87.53 (17)
Cu2^xvi—Se1—Cu2^xv	114.11 (9)	S1—Cu1—Cu2^xix	92.50 (5)
Cu2^xvi—Se1—Cu2^xvii	66.63 (9)	S1—Cu1—Cu2^xvi	87.53 (17)
Cu2^xvi—Se1—Cu2^viii	114.11 (9)	S1—Cu1—Cu2^iii	129.68 (5)
Cu2^xvi—Se1—Cu2^xviii	150.03 (9)	S1—Cu1—Cu2^ix	92.50 (5)
Cu2^xv—Se1—Cu2	150.03 (9)	S1—Cu1—Cu2^xxv	129.68 (5)
Cu2^xv—Se1—Cu2^xvi	114.11 (9)	S1^xxvii—Cu1—S1	99.39 (9)
Cu2^xv—Se1—Cu2^xvii	49.26 (9)	S1^xxvii—Cu1—Se2	130.30 (5)
Cu2^xv—Se1—Cu2^viii	114.11 (9)	S1^xxvii—Cu1—Cu2	87.53 (17)
Cu2^xv—Se1—Cu2^xviii	66.63 (9)	S1^xxvii—Cu1—Cu2^xix	129.68 (5)
Cu2^xvii—Se1—Cu2	114.11 (9)	S1^xxvii—Cu1—Cu2^xvi	87.53 (17)
Cu2^xvii—Se1—Cu2^xvi	66.63 (9)	S1^xxvii—Cu1—Cu2^iii	92.50 (5)
Cu2^xvii—Se1—Cu2^xv	49.26 (9)	S1^xxvii—Cu1—Cu2^ix	129.68 (5)
Cu2^xvii—Se1—Cu2^viii	150.03 (9)	S1^xxvii—Cu1—Cu2^xxv	92.50 (5)
Cu2^xvii—Se1—Cu2^xviii	114.11 (9)	Se2—Cu1—Cu2	93.8 (2)
Cu2^viii—Se1—Cu2	66.63 (9)	Se2—Cu1—Cu2^xix	58.18 (7)
Cu2^viii—Se1—Cu2^xvi	114.11 (9)	Se2—Cu1—Cu2^xvi	93.8 (2)
Cu2^viii—Se1—Cu2^xv	114.11 (9)	Se2—Cu1—Cu2^iii	58.18 (7)
Cu2^viii—Se1—Cu2^xvii	150.03 (9)	Se2—Cu1—Cu2^ix	58.18 (7)
Cu2^viii—Se1—Cu2^xviii	49.26 (9)	Se2—Cu1—Cu2^xxv	58.18 (7)
Cu2^xviii—Se1—Cu2	114.11 (9)	Cu2—Cu1—Cu2^xix	142.0 (2)
Cu2^xviii—Se1—Cu2^xvi	150.03 (9)	Cu2—Cu1—Cu2^xvi	172.4 (3)
Cu2^xviii—Se1—Cu2^xv	66.63 (9)	Cu2—Cu1—Cu2^iii	44.09 (18)
Cu2^xviii—Se1—Cu2^xvii	114.11 (9)	Cu2—Cu1—Cu2^ix	44.09 (18)
Cu2^xviii—Se1—Cu2^viii	49.26 (9)	Cu2—Cu1—Cu2^xxv	142.0 (2)
P1—S1—Cu1	104.43 (5)	Cu2^xix—Cu1—Cu2	142.0 (2)
P1—S1—Cu1^xv	104.43 (5)	Cu2^xix—Cu1—Cu2^xvi	44.09 (18)
P1—S1—Cu1^viii	104.43 (5)	Cu2^xix—Cu1—Cu2^iii	116.37 (11)
P1—S1—Cu2	104.30 (6)	Cu2^xix—Cu1—Cu2^ix	98.04 (9)
P1—S1—Cu2^xvi	104.30 (6)	Cu2^xix—Cu1—Cu2^xxv	45.91 (8)
P1—S1—Cu2^xv	104.30 (6)	Cu2^xvi—Cu1—Cu2	172.4 (3)
P1—S1—Cu2^xvii	104.30 (6)	Cu2^xvi—Cu1—Cu2^xix	44.09 (18)
P1—S1—Cu2^viii	104.30 (6)	Cu2^xvi—Cu1—Cu2^iii	142.0 (2)
P1—S1—Cu2^xviii	104.30 (6)	Cu2^xvi—Cu1—Cu2^ix	142.0 (2)
Cu1—S1—Cu1^xv	114.01 (3)	Cu2^xvi—Cu1—Cu2^xxv	44.09 (18)
Cu1—S1—Cu1^viii	114.01 (3)	Cu2^iii—Cu1—Cu2	44.09 (18)
Cu1—S1—Cu2^xv	135.36 (7)	Cu2^iii—Cu1—Cu2^xix	116.37 (11)
Cu1—S1—Cu2^xvii	90.72 (6)	Cu2^iii—Cu1—Cu2^xvi	142.0 (2)
Cu1—S1—Cu2^viii	90.72 (6)	Cu2^iii—Cu1—Cu2^ix	45.91 (8)
Cu1—S1—Cu2^xviii	135.36 (7)	Cu2^iii—Cu1—Cu2^xxv	98.04 (9)
Cu1^xv—S1—Cu1	114.01 (3)	Cu2^ix—Cu1—Cu2	44.09 (18)
Cu1^xv—S1—Cu1^viii	114.01 (3)	Cu2^ix—Cu1—Cu2^xix	98.04 (9)
Cu1^xv—S1—Cu2	135.36 (7)	Cu2^ix—Cu1—Cu2^xvi	142.0 (2)
Cu1^xv—S1—Cu2^xvi	90.72 (6)	Cu2^ix—Cu1—Cu2^iii	45.91 (8)
Cu1^xv—S1—Cu2^viii	135.36 (7)	Cu2^ix—Cu1—Cu2^xxv	116.37 (11)
Cu1^xv—S1—Cu2^xviii	90.72 (6)	Cu2^xxv—Cu1—Cu2	142.0 (2)
Cu1^viii—S1—Cu1	114.01 (3)	Cu2^xxv—Cu1—Cu2^xix	45.91 (8)
Cu1^viii—S1—Cu1^xv	114.01 (3)	Cu2^xxv—Cu1—Cu2^xvi	44.09 (18)
Cu1^viii—S1—Cu2	90.72 (6)	Cu2^xxv—Cu1—Cu2^iii	98.04 (9)
Cu1^viii—S1—Cu2^xvi	135.36 (7)	Cu2^xxv—Cu1—Cu2^ix	116.37 (11)
Cu1^viii—S1—Cu2^xv	90.72 (6)	Br1—Cu2—S1	111.93 (10)
Cu1^viii—S1—Cu2^xvii	135.36 (7)	Br1—Cu2—S1^xxvii	111.93 (10)
Cu2—S1—Cu2^xvi	49.26 (8)	Br1—Cu2—Se2	118.49 (11)
Cu2—S1—Cu2^xv	150.03 (9)	Br1—Cu2—Cu1	179.6 (3)
Cu2—S1—Cu2^xvii	114.11 (9)	Br1—Cu2—Cu1^iii	82.52 (8)
Cu2—S1—Cu2^viii	66.63 (9)	Br1—Cu2—Cu1^ix	82.52 (8)
Cu2—S1—Cu2^xviii	114.11 (9)	Br1—Cu2—Cu2^xvi	175.78 (16)
Cu2^xvi—S1—Cu2	49.26 (8)	Br1—Cu2—Cu2^iii	63.48 (10)
Cu2^xvi—S1—Cu2^xv	114.11 (9)	Br1—Cu2—Cu2^v	56.58 (8)
Cu2^xvi—S1—Cu2^xvii	66.63 (9)	Br1—Cu2—Cu2^viii	56.58 (8)
Cu2^xvi—S1—Cu2^viii	114.11 (9)	Br1—Cu2—Cu2^ix	63.48 (10)
Cu2^xvi—S1—Cu2^xviii	150.03 (9)	S1—Cu2—S1^xxvii	89.94 (9)
Cu2^xv—S1—Cu2	150.03 (9)	S1—Cu2—Se2	110.48 (10)
Cu2^xv—S1—Cu2^xvi	114.11 (9)	S1—Cu2—Cu1	67.80 (16)
Cu2^xv—S1—Cu2^xvii	49.26 (8)	S1—Cu2—Cu1^iii	159.16 (12)
Cu2^xv—S1—Cu2^viii	114.11 (9)	S1—Cu2—Cu1^ix	98.61 (9)
Cu2^xv—S1—Cu2^xviii	66.63 (9)	S1—Cu2—Cu2^xvi	65.37 (10)
Cu2^xvii—S1—Cu2	114.11 (9)	S1—Cu2—Cu2^iii	165.01 (14)
Cu2^xvii—S1—Cu2^xvi	66.63 (9)	S1—Cu2—Cu2^v	99.06 (11)
Cu2^xvii—S1—Cu2^xv	49.26 (8)	S1—Cu2—Cu2^viii	56.69 (8)
Cu2^xvii—S1—Cu2^viii	150.03 (9)	S1—Cu2—Cu2^ix	105.03 (12)
Cu2^xvii—S1—Cu2^xviii	114.11 (9)	S1^xxvii—Cu2—S1	89.94 (9)
Cu2^viii—S1—Cu2	66.63 (9)	S1^xxvii—Cu2—Se2	110.48 (10)
Cu2^viii—S1—Cu2^xvi	114.11 (9)	S1^xxvii—Cu2—Cu1	67.80 (16)
Cu2^viii—S1—Cu2^xv	114.11 (9)	S1^xxvii—Cu2—Cu1^iii	98.61 (9)
Cu2^viii—S1—Cu2^xvii	150.03 (9)	S1^xxvii—Cu2—Cu1^ix	159.16 (12)
Cu2^viii—S1—Cu2^xviii	49.26 (8)	S1^xxvii—Cu2—Cu2^xvi	65.37 (10)
Cu2^xviii—S1—Cu2	114.11 (9)	S1^xxvii—Cu2—Cu2^iii	105.03 (12)
Cu2^xviii—S1—Cu2^xvi	150.03 (9)	S1^xxvii—Cu2—Cu2^v	56.69 (8)
Cu2^xviii—S1—Cu2^xv	66.63 (9)	S1^xxvii—Cu2—Cu2^viii	99.06 (11)
Cu2^xviii—S1—Cu2^xvii	114.11 (9)	S1^xxvii—Cu2—Cu2^ix	165.01 (14)
Cu2^xviii—S1—Cu2^viii	49.26 (8)	Se2—Cu2—Cu1	61.92 (19)
Cu1—Se2—Cu1^xix	90	Se2—Cu2—Cu1^iii	48.71 (6)
Cu1—Se2—Cu1^iii	90	Se2—Cu2—Cu1^ix	48.71 (6)
Cu1—Se2—Cu1^xx	180	Se2—Cu2—Cu2^xvi	65.73 (11)
Cu1—Se2—Cu1^xxi	90	Se2—Cu2—Cu2^iii	63.95 (10)
Cu1—Se2—Cu1^ix	90	Se2—Cu2—Cu2^v	148.22 (12)
Cu1—Se2—Cu2^xix	73.11 (6)	Se2—Cu2—Cu2^viii	148.22 (12)
Cu1—Se2—Cu2^iii	73.11 (6)	Se2—Cu2—Cu2^ix	63.95 (10)
Cu1—Se2—Cu2^xx	155.73 (6)	Cu1—Cu2—Cu1^iii	97.8 (2)
Cu1—Se2—Cu2^xxii	106.89 (6)	Cu1—Cu2—Cu1^ix	97.8 (2)
Cu1—Se2—Cu2^xxiii	106.89 (6)	Cu1—Cu2—Cu2^xvi	3.81 (17)
Cu1—Se2—Cu2^xxiv	155.73 (6)	Cu1—Cu2—Cu2^iii	116.9 (2)
Cu1—Se2—Cu2^xxi	106.89 (6)	Cu1—Cu2—Cu2^v	123.1 (2)
Cu1—Se2—Cu2^ix	73.11 (6)	Cu1—Cu2—Cu2^viii	123.1 (2)
Cu1—Se2—Cu2^xxv	73.11 (6)	Cu1—Cu2—Cu2^ix	116.9 (2)
Cu1—Se2—Cu2^xxvi	106.89 (6)	Cu1^iii—Cu2—Cu1	97.8 (2)
Cu1^xix—Se2—Cu1	90	Cu1^iii—Cu2—Cu1^ix	67.46 (7)
Cu1^xix—Se2—Cu1^iii	180	Cu1^iii—Cu2—Cu2^xvi	100.97 (13)
Cu1^xix—Se2—Cu1^xx	90	Cu1^iii—Cu2—Cu2^iii	19.04 (8)
Cu1^xix—Se2—Cu1^xxi	90	Cu1^iii—Cu2—Cu2^v	101.52 (11)
Cu1^xix—Se2—Cu1^ix	90	Cu1^iii—Cu2—Cu2^viii	139.02 (12)
Cu1^xix—Se2—Cu2	106.89 (6)	Cu1^iii—Cu2—Cu2^ix	67.05 (10)
Cu1^xix—Se2—Cu2^xvi	73.11 (6)	Cu1^ix—Cu2—Cu1	97.8 (2)
Cu1^xix—Se2—Cu2^iii	155.73 (6)	Cu1^ix—Cu2—Cu1^iii	67.46 (7)
Cu1^xix—Se2—Cu2^xx	73.11 (6)	Cu1^ix—Cu2—Cu2^xvi	100.97 (13)
Cu1^xix—Se2—Cu2^xxiii	155.73 (6)	Cu1^ix—Cu2—Cu2^iii	67.05 (10)
Cu1^xix—Se2—Cu2^xxiv	106.89 (6)	Cu1^ix—Cu2—Cu2^v	139.02 (12)
Cu1^xix—Se2—Cu2^xxi	106.89 (6)	Cu1^ix—Cu2—Cu2^viii	101.52 (11)
Cu1^xix—Se2—Cu2^ix	106.89 (6)	Cu1^ix—Cu2—Cu2^ix	19.04 (8)
Cu1^xix—Se2—Cu2^xxv	73.11 (6)	Cu2^xvi—Cu2—Cu2^iii	120.00 (16)
Cu1^xix—Se2—Cu2^xxvi	73.11 (6)	Cu2^xvi—Cu2—Cu2^v	120.00 (15)
Cu1^iii—Se2—Cu1	90	Cu2^xvi—Cu2—Cu2^viii	120.00 (15)
Cu1^iii—Se2—Cu1^xix	180	Cu2^xvi—Cu2—Cu2^ix	120.00 (16)
Cu1^iii—Se2—Cu1^xx	90	Cu2^iii—Cu2—Cu2^xvi	120.00 (16)
Cu1^iii—Se2—Cu1^xxi	90	Cu2^iii—Cu2—Cu2^v	90
Cu1^iii—Se2—Cu1^ix	90	Cu2^iii—Cu2—Cu2^viii	120.00 (14)
Cu1^iii—Se2—Cu2	73.11 (6)	Cu2^iii—Cu2—Cu2^ix	60.00 (12)
Cu1^iii—Se2—Cu2^xix	155.73 (6)	Cu2^v—Cu2—Cu2^xvi	120.00 (15)
Cu1^iii—Se2—Cu2^xvi	106.89 (6)	Cu2^v—Cu2—Cu2^iii	90
Cu1^iii—Se2—Cu2^xx	106.89 (6)	Cu2^v—Cu2—Cu2^viii	60.00 (10)
Cu1^iii—Se2—Cu2^xxii	155.73 (6)	Cu2^v—Cu2—Cu2^ix	120.00 (14)
Cu1^iii—Se2—Cu2^xxiv	73.11 (6)	Cu2^viii—Cu2—Cu2^xvi	120.00 (15)
Cu1^iii—Se2—Cu2^xxi	73.11 (6)	Cu2^viii—Cu2—Cu2^iii	120.00 (14)
Cu1^iii—Se2—Cu2^ix	73.11 (6)	Cu2^viii—Cu2—Cu2^v	60.00 (10)
Cu1^iii—Se2—Cu2^xxv	106.89 (6)	Cu2^viii—Cu2—Cu2^ix	90
Cu1^iii—Se2—Cu2^xxvi	106.89 (6)	Cu2^ix—Cu2—Cu2^xvi	120.00 (16)
Cu1^xx—Se2—Cu1	180	Cu2^ix—Cu2—Cu2^iii	60.00 (12)
Cu1^xx—Se2—Cu1^xix	90	Cu2^ix—Cu2—Cu2^v	120.00 (14)
Cu1^xx—Se2—Cu1^iii	90	Cu2^ix—Cu2—Cu2^viii	90

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