Structure of Pb-rich chabournéite from Jas Roux, France

Biagioni, C.; Moëlo, Y.; Favreau, G.; Bourgoin, V.; Boulliard, J.-C.

doi:10.1107/S2052520614028157

Structure of Pb-rich chabournéite from Jas Roux, France

C. Biagioni, Y. Moëlo, G. Favreau, V. Bourgoin and J.-C. Boulliard

The crystal structure of a specimen of `Pb-rich' chabournéite from Jas Roux, Hautes-Alpes, France, with the chemical formula obtained by electron microprobe analysis of Ag_0.04 (1)Tl_2.15 (2)Pb_0.64 (1)Sb_5.12 (1)As_5.05 (1)S_17.32 (5), has been solved by X-ray single-crystal diffraction on the basis of 36 550 observed reflections (with F_o > 4σF_o) with a final R₁ = 0.074. Pb-rich chabournéite is triclinic P1, with unit-cell parameters a = 8.5197 (4), b = 42.461 (2), c = 16.293 (8) Å, α = 83.351 (2), β = 90.958 (2), γ = 84.275 (2)°, V = 5823 (3) Å³. Its structural formula is close to [Tl₂(Pb_0.8Tl_0.1Sb_1.1)](Sb_4.1As_4.9)S₁₇, with Z = 8. Its crystal structure is formed by the alternation of two pairs of slabs along the b axis, deriving from the SnS and PbS archetypes, respectively. 104 independent cation sites and 136 S sites occur in the unit cell. Slab interfaces show the alternation, along c, of Tl sites, ninefold coordinated, with Pb, Sb or mixed/split (Pb,Sb) and (Pb,Tl) sites. Within the slabs, 72 independent M³⁺ sites (M³⁺ = As, Sb) occur. Considering M³⁺—S bond distances shorter than 2.70 Å, MS₃ triangular pyramidal groups are condensed according to various M_mS_n chain fragments (`polymers'). The solution of the crystal structure of chabournéite allows its comparison with the closely related homeotypes protochabournéite and dalnegroite.

Keywords: chabournéite; geochemical behavior; hydrothermal ore deposits; homeotypes.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520614028157/bp5073sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520614028157/bp5073Isup2.hkl Contains datablock I
	Portable Document Format (PDF) file https://doi.org/10.1107/S2052520614028157/bp5073sup3.pdf Supplementary figure showing the projection of the unit cell of Pb-rich chabourneite

CCDC reference: 1041398

Computing details top

Program(s) used to refine structure: SHELXL2014 (Sheldrick, 2014).

Figures top

(I) top

Crystal data top

As_39.51Pb_6.13S₁₃₆Sb_41.51Tl_16.85	V = 5823 (3) Å³
M_r = 17088.93	Z = 1
Triclinic, P1	F(000) = 7464.5
a = 8.5197 (4) Å	D_x = 4.873 Mg m⁻³
b = 42.461 (2) Å	Mo Kα radiation, λ = 0.71073 Å
c = 16.293 (8) Å	µ = 27.56 mm⁻¹
α = 83.351 (2)°	T = 293 K
β = 90.958 (2)°	Anhedral grain, black
γ = 84.275 (2)°	0.33 × 0.20 × 0.08 mm

Data collection top

Absorption correction: multi-scan SADABS (Sheldrick 1996)	R_int = 0.043
T_min = 0.002, T_max = 0.010	θ_max = 36.6°, θ_min = 1.0°
153075 measured reflections	h = −14→14
80060 independent reflections	k = −58→69
36550 reflections with I > 2σ(I)	l = −27→27

Refinement top

Refinement on F²	3 restraints
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0334P)² + 287.3455P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.074	(Δ/σ)_max = 0.040
wR(F²) = 0.203	Δρ_max = 5.30 e Å⁻³
S = 1.07	Δρ_min = −6.03 e Å⁻³
80060 reflections	Absolute structure: Refined as an inversion twin.
2160 parameters	Absolute structure parameter: 0.478 (7)

Crystal data top

As_39.51Pb_6.13S₁₃₆Sb_41.51Tl_16.85	γ = 84.275 (2)°
M_r = 17088.93	V = 5823 (3) Å³
Triclinic, P1	Z = 1
a = 8.5197 (4) Å	Mo Kα radiation
b = 42.461 (2) Å	µ = 27.56 mm⁻¹
c = 16.293 (8) Å	T = 293 K
α = 83.351 (2)°	0.33 × 0.20 × 0.08 mm
β = 90.958 (2)°

Data collection top

Absorption correction: multi-scan SADABS (Sheldrick 1996)	80060 independent reflections
T_min = 0.002, T_max = 0.010	36550 reflections with I > 2σ(I)
153075 measured reflections	R_int = 0.043

Refinement top

R[F² > 2σ(F²)] = 0.074	w = 1/[σ²(F_o²) + (0.0334P)² + 287.3455P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.203	Δρ_max = 5.30 e Å⁻³
S = 1.07	Δρ_min = −6.03 e Å⁻³
80060 reflections	Absolute structure: Refined as an inversion twin.
2160 parameters	Absolute structure parameter: 0.478 (7)
3 restraints

Special details top

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

Refinement. Refined as a 2-component inversion twin.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Tl01	0.6573 (2)	0.02978 (4)	0.82387 (12)	0.0321 (4)
Tl02	0.1381 (2)	0.03118 (5)	0.82788 (12)	0.0374 (4)
Tl03	0.6420 (2)	0.03060 (5)	0.32263 (12)	0.0356 (4)
Tl04	0.1588 (2)	0.03182 (4)	0.32163 (11)	0.0281 (3)
Tl05	−0.1805 (3)	0.21659 (5)	0.85789 (13)	0.0437 (5)
Tl06	0.3027 (2)	0.21564 (4)	0.85938 (11)	0.0305 (4)
Tl07	0.8061 (2)	0.21774 (5)	0.35669 (12)	0.0344 (4)
Tl08	0.3236 (2)	0.21635 (5)	0.35292 (12)	0.0385 (4)
Tl09	0.6424 (2)	0.53294 (5)	0.82107 (10)	0.0312 (4)
Tl10	0.15728 (18)	0.53400 (4)	0.82034 (9)	0.0252 (3)
Tl11	0.65584 (19)	0.53191 (4)	0.32198 (10)	0.0271 (3)
Tl12	1.1384 (2)	0.53321 (5)	0.32578 (11)	0.0328 (4)
Tl13	0.8052 (2)	0.71826 (5)	0.85630 (12)	0.0338 (4)
Tl14	0.3229 (2)	0.71673 (5)	0.85229 (12)	0.0386 (4)
Tl15	0.8195 (2)	0.71727 (6)	0.35741 (12)	0.0407 (5)
Tl16	0.3029 (2)	0.71622 (4)	0.35904 (10)	0.0288 (4)
Sb1	0.6967 (4)	−0.01061 (6)	0.58114 (17)	0.0365 (7)	0.8
Pb1	0.6967 (4)	−0.01061 (6)	0.58114 (17)	0.0365 (7)	0.2
Pb2a	0.1897 (4)	−0.01719 (6)	0.58657 (17)	0.0403 (9)	0.861 (15)
Sb2b	0.237 (5)	−0.0237 (7)	0.6073 (18)	0.0403 (9)	0.139 (15)
Pb3	−0.3102 (2)	0.98293 (4)	0.09218 (12)	0.0337 (4)	0.75
Tl3	−0.3102 (2)	0.98293 (4)	0.09218 (12)	0.0337 (4)	0.25
Sb4	0.1919 (3)	0.99194 (6)	0.08062 (17)	0.0223 (5)
Sb5a	0.7403 (7)	0.25728 (13)	0.5965 (4)	0.0340 (9)	0.585 (5)
Sb5b	0.8367 (9)	0.26129 (16)	0.6061 (4)	0.0340 (9)	0.415 (5)
Pb6a	0.3270 (7)	0.26341 (12)	0.5894 (3)	0.0427 (9)	0.415 (5)
Sb6b	0.2237 (8)	0.26743 (16)	0.5947 (4)	0.0427 (9)	0.585 (5)
Pb7	0.7805 (3)	0.26330 (5)	0.09296 (13)	0.0402 (5)	0.8
Tl7	0.7805 (3)	0.26330 (5)	0.09296 (13)	0.0402 (5)	0.2
Sb8	1.2705 (3)	0.25653 (7)	0.09995 (16)	0.0293 (5)	0.8
Pb8	1.2705 (3)	0.25653 (7)	0.09995 (16)	0.0293 (5)	0.2
Pb9	−0.3110 (2)	0.48520 (5)	0.59051 (11)	0.0313 (4)	0.8
Tl9	−0.3110 (2)	0.48520 (5)	0.59051 (11)	0.0313 (4)	0.2
Sb10	0.1907 (3)	0.49393 (7)	0.57932 (15)	0.0190 (5)
Sb11	0.6948 (3)	0.49133 (7)	0.08002 (14)	0.0311 (6)	0.8
Pb11	0.6948 (3)	0.49133 (7)	0.08002 (14)	0.0311 (6)	0.2
Pb12	1.1920 (3)	0.48427 (5)	0.08592 (11)	0.0383 (5)	0.7
Sb12	1.1920 (3)	0.48427 (5)	0.08592 (11)	0.0383 (5)	0.3
Pb13a	0.7804 (2)	0.76324 (5)	0.59203 (13)	0.0380 (4)	0.8
Tl13a	0.7804 (2)	0.76324 (5)	0.59203 (13)	0.0380 (4)	0.2
Sb14	0.2712 (3)	0.75624 (7)	0.60044 (16)	0.0203 (5)
Sb15a	0.7414 (6)	0.75842 (14)	0.0925 (3)	0.0279 (8)	0.535 (6)
Sb15b	0.8251 (7)	0.76085 (15)	0.1104 (3)	0.0279 (8)	0.465 (6)
Pb16a	0.3129 (6)	0.76391 (12)	0.0943 (3)	0.0385 (9)	0.407 (5)
Sb16b	0.2197 (7)	0.76737 (15)	0.0894 (3)	0.0385 (9)	0.593 (5)
Sb17	0.6136 (3)	1.11408 (6)	−0.07133 (16)	0.0213 (5)
As18	0.1180 (4)	0.12619 (9)	0.9412 (2)	0.0140 (7)
As19	0.8418 (4)	0.12057 (9)	0.7340 (2)	0.0153 (7)
Sb20	0.3500 (3)	0.13259 (6)	0.74936 (16)	0.0210 (5)
Sb21	0.8760 (3)	0.06773 (6)	0.59307 (15)	0.0167 (5)	0.85
As21	0.8760 (3)	0.06773 (6)	0.59307 (15)	0.0167 (5)	0.15
As22	0.3806 (4)	0.05686 (9)	0.6015 (2)	0.0171 (7)
Sb23	0.5867 (3)	0.17942 (7)	0.58680 (16)	0.0208 (5)	0.8
As23	0.5867 (3)	0.17942 (7)	0.58680 (16)	0.0208 (5)	0.2
As24	0.0825 (5)	0.18990 (10)	0.5791 (3)	0.0218 (8)
As25	0.6208 (4)	0.12626 (9)	0.4469 (2)	0.0183 (7)	0.9
Sb25	0.6208 (4)	0.12626 (9)	0.4469 (2)	0.0183 (7)	0.1
Sb26	0.1127 (3)	0.11383 (6)	0.43118 (16)	0.0212 (5)
Sb27	0.8486 (3)	0.13302 (6)	0.25241 (17)	0.0222 (5)
As28	0.3454 (4)	1.12065 (9)	0.2397 (2)	0.0153 (7)
As29	−0.1176 (4)	1.05972 (9)	0.0992 (2)	0.0179 (7)
Sb30	0.3699 (3)	1.06985 (6)	0.09127 (15)	0.0186 (5)
As31	0.5804 (4)	0.18698 (9)	0.0821 (2)	0.0185 (7)	0.9
Sb31	0.5804 (4)	0.18698 (9)	0.0821 (2)	0.0185 (7)	0.1
Sb32	0.0917 (3)	0.17742 (6)	1.08834 (15)	0.0176 (5)
As33	0.6947 (4)	0.34261 (10)	0.93598 (19)	0.0270 (7)	0.6
Sb33	0.6947 (4)	0.34261 (10)	0.93598 (19)	0.0270 (7)	0.4
As34	0.2801 (4)	0.33868 (10)	0.9187 (2)	0.0307 (8)	0.6
Sb34	0.2801 (4)	0.33868 (10)	0.9187 (2)	0.0307 (8)	0.4
Sb35	0.9214 (3)	0.44082 (10)	0.91969 (19)	0.0271 (8)	0.6
As35	0.9214 (3)	0.44082 (10)	0.91969 (19)	0.0271 (8)	0.4
Sb36	0.4472 (4)	0.43359 (9)	0.9195 (2)	0.0250 (7)	0.5
As36	0.4472 (4)	0.43359 (9)	0.9195 (2)	0.0250 (7)	0.5
Sb37	0.5367 (3)	0.30921 (8)	0.75887 (18)	0.0210 (6)	0.6
As37	0.5367 (3)	0.30921 (8)	0.75887 (18)	0.0210 (6)	0.4
As38	0.0113 (4)	0.31762 (9)	0.7587 (2)	0.0236 (7)	0.6
Sb38	0.0113 (4)	0.31762 (9)	0.7587 (2)	0.0236 (7)	0.4
As39	0.7583 (5)	0.40705 (11)	0.7469 (2)	0.0430 (11)	0.6
Sb39	0.7583 (5)	0.40705 (11)	0.7469 (2)	0.0430 (11)	0.4
As40	1.1798 (3)	0.41197 (9)	0.7604 (2)	0.0250 (7)	0.5
Sb40	1.1798 (3)	0.41197 (9)	0.7604 (2)	0.0250 (7)	0.5
As41	1.4554 (4)	0.39449 (10)	0.6091 (2)	0.0267 (7)	0.6
Sb41	1.4554 (4)	0.39449 (10)	0.6091 (2)	0.0267 (7)	0.4
Sb42a	0.0007 (15)	0.3760 (3)	0.5776 (7)	0.0276 (12)	0.249 (8)
As42b	0.0062 (7)	0.35951 (18)	0.5702 (4)	0.0276 (12)	0.751 (8)
Sb43	0.7028 (4)	0.34588 (9)	0.43966 (19)	0.0302 (7)	0.6
As43	0.7028 (4)	0.34588 (9)	0.43966 (19)	0.0302 (7)	0.4
As44	0.2907 (6)	0.34208 (12)	0.4252 (2)	0.0420 (12)	0.75
Sb44	0.2907 (6)	0.34208 (12)	0.4252 (2)	0.0420 (12)	0.25
As45	−0.0666 (6)	0.44154 (12)	0.4096 (2)	0.0278 (10)
Sb46	0.4398 (3)	0.43913 (7)	0.41361 (15)	0.0209 (5)
As47	0.5301 (5)	0.30866 (9)	0.2701 (2)	0.0175 (7)
Sb48	1.0208 (3)	0.31171 (8)	0.26485 (16)	0.0238 (6)
Sb49	−0.2437 (4)	0.40484 (9)	0.24242 (19)	0.0315 (8)	0.6
As49	−0.2437 (4)	0.40484 (9)	0.24242 (19)	0.0315 (8)	0.4
As50	0.1791 (5)	0.40964 (11)	0.2520 (2)	0.0271 (8)	0.8
Sb50	0.1791 (5)	0.40964 (11)	0.2520 (2)	0.0271 (8)	0.2
Sb51a	0.4591 (5)	0.38945 (15)	0.1066 (3)	0.0457 (13)	0.742 (7)
Sb51b	0.4171 (12)	0.3693 (4)	0.1063 (6)	0.0457 (13)	0.258 (7)
As52	1.0043 (4)	0.35662 (11)	0.0696 (2)	0.0259 (9)	0.8
Sb52	1.0043 (4)	0.35662 (11)	0.0696 (2)	0.0259 (9)	0.2
As53	0.6201 (4)	0.62778 (9)	−0.0544 (2)	0.0130 (6)
Sb54	1.1113 (3)	0.61587 (7)	−0.06953 (14)	0.0187 (5)
Sb55	−0.1523 (3)	0.63430 (7)	0.75115 (15)	0.0199 (5)
As56	0.3442 (4)	0.62261 (9)	0.7388 (2)	0.0126 (6)
As57	−0.1193 (4)	0.56207 (10)	0.5978 (2)	0.0176 (8)
Sb58	0.3697 (3)	0.57177 (6)	0.59026 (13)	0.0147 (4)
As59	0.5809 (4)	0.68771 (9)	0.5811 (2)	0.0156 (7)
Sb60	0.0908 (3)	0.67829 (7)	0.58799 (14)	0.0179 (5)
Sb61	0.6124 (3)	0.61566 (7)	0.42809 (14)	0.0183 (5)
As62	0.1167 (4)	0.62763 (9)	0.4397 (2)	0.0120 (6)
As63	0.8404 (4)	0.62245 (9)	0.23340 (19)	0.0111 (6)
Sb64	0.3489 (3)	0.63436 (7)	0.24851 (14)	0.0188 (5)
Sb65	0.8747 (3)	0.56977 (7)	0.09184 (13)	0.0168 (5)
As66	1.3789 (4)	0.55903 (9)	0.1002 (2)	0.0137 (7)
Sb67	0.5861 (3)	0.68060 (7)	0.08670 (15)	0.0172 (5)	0.75
As67	0.5861 (3)	0.68060 (7)	0.08670 (15)	0.0172 (5)	0.25
As68	0.0814 (4)	0.69102 (10)	0.0793 (2)	0.0192 (8)
As69	0.7043 (5)	0.84434 (8)	0.9399 (2)	0.0311 (8)	0.5
Sb69	0.7043 (5)	0.84434 (8)	0.9399 (2)	0.0311 (8)	0.5
As70	0.2909 (6)	0.84050 (12)	0.9265 (3)	0.0430 (12)	0.8
Sb70	0.2909 (6)	0.84050 (12)	0.9265 (3)	0.0430 (12)	0.2
As71	−0.0630 (6)	0.93928 (12)	0.9101 (3)	0.0315 (11)
Sb72	0.4395 (3)	0.93697 (7)	0.91470 (17)	0.0240 (6)
As73	0.5300 (5)	0.80776 (9)	0.7705 (2)	0.0215 (8)
Sb74	0.0225 (3)	0.81073 (7)	0.76542 (17)	0.0253 (6)
Sb75	−0.2431 (5)	0.90257 (9)	0.7442 (2)	0.0341 (8)	0.6
As75	−0.2431 (5)	0.90257 (9)	0.7442 (2)	0.0341 (8)	0.4
As76	0.1800 (5)	0.90775 (11)	0.7519 (2)	0.0328 (9)	0.8
Sb76	0.1800 (5)	0.90775 (11)	0.7519 (2)	0.0328 (9)	0.2
As77a	0.4599 (5)	−0.11157 (17)	0.6082 (3)	0.0327 (13)	0.854 (7)
Sb77b	0.5080 (18)	−0.1289 (6)	0.5974 (11)	0.0327 (13)	0.146 (7)
As78	0.0055 (4)	0.85471 (11)	0.5701 (2)	0.0271 (8)	0.8
Sb78	0.0055 (4)	0.85471 (11)	0.5701 (2)	0.0271 (8)	0.2
As79	0.6966 (5)	0.84144 (9)	0.4359 (2)	0.0260 (7)	0.7
Sb79	0.6966 (5)	0.84144 (9)	0.4359 (2)	0.0260 (7)	0.3
As80	0.2800 (4)	0.83741 (10)	0.4192 (2)	0.0293 (8)	0.7
Sb80	0.2800 (4)	0.83741 (10)	0.4192 (2)	0.0293 (8)	0.3
Sb81	−0.0767 (4)	−0.06112 (10)	0.4213 (2)	0.0284 (8)	0.5
As81	−0.0767 (4)	−0.06112 (10)	0.4213 (2)	0.0284 (8)	0.5
As82	0.4483 (4)	−0.06845 (9)	0.4216 (3)	0.0280 (8)	0.6
Sb82	0.4483 (4)	−0.06845 (9)	0.4216 (3)	0.0280 (8)	0.4
Sb83	0.5360 (4)	0.80848 (9)	0.25927 (19)	0.0231 (6)	0.6
As83	0.5360 (4)	0.80848 (9)	0.25927 (19)	0.0231 (6)	0.4
As84	0.0115 (4)	0.81599 (9)	1.2599 (2)	0.0224 (7)	0.7
Sb84	0.0115 (4)	0.81599 (9)	1.2599 (2)	0.0224 (7)	0.3
As85	−0.2450 (6)	−0.09551 (11)	0.2496 (3)	0.0490 (12)	0.6
Sb85	−0.2450 (6)	−0.09551 (11)	0.2496 (3)	0.0490 (12)	0.4
As86	0.1812 (4)	−0.08991 (9)	0.2609 (2)	0.0251 (7)	0.6
Sb86	0.1812 (4)	−0.08991 (9)	0.2609 (2)	0.0251 (7)	0.4
Sb87a	−0.0066 (15)	0.8760 (3)	0.0748 (7)	0.0291 (11)	0.250 (7)
As87b	0.0059 (7)	0.85837 (16)	0.0708 (4)	0.0291 (11)	0.750 (7)
As88	0.4566 (4)	−0.10735 (10)	0.1095 (2)	0.0284 (8)	0.7
Sb88	0.4566 (4)	−0.10735 (10)	0.1095 (2)	0.0284 (8)	0.3
S01	−0.0910 (15)	0.9865 (2)	0.9560 (6)	0.031 (2)
S02	0.4002 (11)	0.9911 (2)	0.9681 (6)	0.0187 (17)
S03	0.8969 (11)	0.0164 (2)	0.6733 (6)	0.0210 (19)
S04	1.4012 (11)	0.0108 (2)	0.6837 (6)	0.0222 (19)
S05	−0.1084 (11)	−0.0077 (2)	0.4633 (5)	0.0180 (17)
S06	0.4229 (11)	−0.0171 (2)	0.4666 (6)	0.0190 (17)
S07	−0.0898 (13)	1.0166 (3)	0.1876 (6)	0.027 (2)
S08	0.3875 (11)	1.0165 (2)	0.1716 (5)	0.0185 (18)
S09	0.3051 (9)	0.1518 (2)	1.0030 (5)	0.0167 (17)
S10	−0.0926 (10)	0.1547 (2)	0.9918 (6)	0.0190 (17)
S11	0.8501 (11)	0.0905 (2)	0.8606 (6)	0.0202 (18)
S12	0.4053 (11)	1.0874 (2)	−0.1362 (6)	0.0174 (17)
S13	0.5577 (11)	0.1596 (2)	0.8143 (6)	0.0227 (19)
S14	0.1120 (9)	0.1558 (2)	0.8144 (5)	0.0136 (15)
S15	0.6603 (9)	0.0944 (2)	0.6716 (5)	0.0170 (17)
S16	1.0562 (11)	0.0921 (3)	0.6855 (6)	0.0218 (19)
S17	−0.1331 (11)	0.2023 (2)	0.6585 (6)	0.0213 (18)
S18	0.2830 (11)	0.1998 (2)	0.6613 (6)	0.0199 (18)
S19	1.5949 (10)	0.0442 (2)	0.5199 (5)	0.0132 (15)
S20	1.1812 (10)	0.0467 (2)	0.5198 (5)	0.0153 (15)
S21	0.8030 (10)	0.1533 (3)	0.5063 (6)	0.024 (2)
S22	0.4059 (11)	0.1544 (2)	0.4950 (6)	0.0200 (18)
S23	0.9061 (10)	0.0870 (2)	0.3655 (5)	0.0163 (16)
S24	0.3504 (11)	1.0908 (2)	0.3668 (6)	0.0203 (18)
S25	0.6134 (10)	0.1565 (2)	0.3203 (6)	0.0177 (17)
S26	1.0592 (11)	0.1591 (2)	0.3162 (6)	0.0210 (18)
S27	0.5563 (10)	1.0927 (2)	0.1890 (6)	0.0192 (17)
S28	0.1617 (11)	1.0954 (2)	0.1760 (6)	0.0214 (18)
S29	0.7858 (10)	0.1990 (2)	0.1609 (5)	0.0163 (16)
S30	1.3671 (10)	0.1995 (2)	0.1648 (6)	0.0166 (16)
S31	−0.3217 (10)	1.0487 (2)	0.0197 (6)	0.0167 (16)
S32	0.0943 (10)	1.0473 (2)	0.0167 (5)	0.0148 (15)
S33	0.5539 (11)	0.2319 (3)	−0.0080 (6)	0.024 (2)
S34	0.0748 (10)	0.2306 (2)	1.0083 (5)	0.0159 (16)
S35	0.5698 (14)	0.2543 (3)	0.7177 (6)	0.032 (2)
S36	0.0363 (12)	0.2667 (3)	0.7119 (6)	0.028 (2)
S37	0.5650 (11)	0.2323 (3)	0.5042 (5)	0.0205 (19)
S38	0.0647 (11)	0.2376 (3)	0.4965 (6)	0.024 (2)
S39	0.5516 (12)	0.2604 (3)	0.2251 (7)	0.027 (2)*
S40	1.0665 (11)	0.2556 (2)	0.2118 (6)	0.0219 (19)
S41	0.4793 (9)	0.3248 (2)	1.0199 (4)	0.0151 (16)
S42	1.0714 (9)	0.3129 (2)	−0.0058 (5)	0.0171 (16)
S43	0.6518 (10)	0.4110 (3)	1.0215 (5)	0.0217 (18)
S44	0.2604 (10)	0.4063 (3)	1.0055 (6)	0.027 (2)
S45	0.7453 (10)	0.2964 (2)	0.8623 (6)	0.0188 (17)
S46	0.3237 (10)	0.2937 (2)	0.8485 (5)	0.0161 (16)
S47	0.9317 (10)	0.3807 (2)	0.8451 (5)	0.0164 (16)
S48	0.5261 (10)	0.3716 (3)	0.8353 (5)	0.0207 (18)
S49	0.7158 (9)	0.4543 (2)	0.8145 (5)	0.0149 (15)
S50	1.1299 (10)	0.4582 (2)	0.8292 (5)	0.0196 (17)
S51	0.8102 (10)	0.3406 (3)	0.6588 (6)	0.025 (2)
S52	1.2014 (10)	0.3437 (3)	0.6718 (5)	0.026 (2)
S53	0.9781 (9)	0.4270 (2)	0.6590 (5)	0.0142 (15)
S54	1.3902 (10)	0.4394 (2)	0.6832 (5)	0.0206 (18)
S55	0.4778 (9)	0.3270 (2)	0.5249 (5)	0.0158 (15)
S56	1.0688 (11)	0.3168 (2)	0.4985 (6)	0.0236 (19)
S57	1.6475 (10)	0.4160 (2)	0.5266 (5)	0.0199 (17)
S58	1.2565 (10)	0.4105 (3)	0.5085 (5)	0.023 (2)
S59	0.7295 (11)	0.2986 (2)	0.3682 (5)	0.0200 (17)
S60	0.3239 (12)	0.2962 (2)	0.3558 (5)	0.0216 (18)
S61	−0.0614 (10)	0.3757 (2)	0.3371 (5)	0.0162 (15)
S62	0.5220 (10)	0.3763 (2)	0.3409 (5)	0.0169 (16)
S63	−0.2726 (11)	0.4533 (2)	0.3116 (5)	0.0206 (17)
S64	0.1301 (12)	0.4547 (3)	0.3217 (5)	0.028 (2)
S65	0.8151 (9)	0.3348 (2)	0.1523 (5)	0.0164 (16)
S66	1.2049 (9)	0.3408 (3)	0.1701 (4)	0.0189 (18)
S67	−0.0201 (10)	0.4246 (3)	0.1540 (5)	0.0210 (19)
S68	0.3974 (11)	0.4356 (3)	1.1824 (5)	0.027 (2)
S69	0.8895 (9)	0.4945 (2)	0.9628 (5)	0.0133 (15)*
S70	0.4220 (10)	0.4851 (2)	0.9658 (5)	0.0160 (16)*
S71	−0.0933 (11)	0.5181 (3)	0.6870 (5)	0.025 (2)
S72	0.3841 (10)	0.5191 (2)	0.6704 (5)	0.0143 (15)*
S73	−0.0914 (13)	0.4888 (2)	0.4560 (5)	0.023 (2)
S74	0.3973 (10)	0.4942 (2)	0.4658 (5)	0.0191 (19)
S75	0.8951 (10)	0.5175 (3)	0.1730 (5)	0.0185 (18)
S76	1.3998 (10)	0.5118 (3)	0.1831 (5)	0.0192 (19)
S77	0.8021 (10)	0.6542 (2)	0.0070 (5)	0.0179 (17)*
S78	0.4052 (10)	0.6556 (3)	−0.0057 (6)	0.0212 (19)
S79	−0.0961 (9)	0.5885 (2)	0.8662 (5)	0.0122 (14)*
S80	0.3499 (10)	0.5923 (2)	0.8653 (5)	0.0146 (16)
S81	0.6131 (9)	0.6574 (2)	−0.1811 (5)	0.0128 (15)
S82	0.0581 (10)	0.6608 (2)	0.8161 (5)	0.0178 (17)
S83	0.5542 (9)	0.5943 (3)	0.6873 (5)	0.0187 (18)
S84	0.1580 (10)	0.5980 (2)	0.6741 (5)	0.0134 (15)*
S85	0.7846 (10)	0.6994 (2)	0.6603 (5)	0.0147 (15)*
S86	0.3667 (9)	0.7002 (2)	0.6637 (5)	0.0155 (16)
S87	−0.3249 (9)	0.5506 (2)	0.5194 (5)	0.0166 (17)
S88	0.0932 (9)	0.5489 (2)	0.5150 (5)	0.0157 (17)
S89	0.3026 (9)	0.6536 (2)	0.5027 (5)	0.0130 (14)*
S90	−0.0951 (9)	0.6556 (2)	0.4907 (5)	0.0174 (17)
S91	0.8476 (10)	0.5924 (2)	0.3605 (5)	0.0152 (16)
S92	0.4041 (9)	0.5897 (2)	0.3620 (5)	0.0143 (16)
S93	0.5570 (10)	0.6601 (2)	0.3127 (6)	0.0198 (18)
S94	0.1086 (9)	0.6572 (2)	0.3141 (5)	0.0160 (17)
S95	0.6601 (9)	0.5959 (2)	0.1711 (5)	0.0124 (14)*
S96	1.0561 (9)	0.5946 (2)	0.1843 (5)	0.0154 (16)
S97	0.2808 (10)	0.7014 (3)	0.1603 (6)	0.026 (2)
S98	−0.1311 (10)	0.7040 (2)	0.1595 (6)	0.0201 (18)
S99	1.5937 (9)	0.5462 (2)	0.0192 (5)	0.0137 (16)
S100	1.1780 (9)	0.5492 (2)	0.0190 (5)	0.0105 (14)*
S101	0.5647 (10)	0.7323 (2)	0.0050 (5)	0.0167 (17)
S102	0.0608 (12)	0.7370 (3)	−0.0032 (6)	0.023 (2)
S103	0.5494 (13)	0.7599 (3)	0.7269 (6)	0.029 (2)
S104	0.0644 (10)	0.7554 (2)	0.7123 (5)	0.0182 (17)
S105	0.5535 (11)	0.7315 (3)	0.4908 (6)	0.026 (2)
S106	0.0737 (9)	0.7320 (2)	0.5088 (5)	0.0144 (16)
S107	0.5683 (14)	0.7537 (3)	0.2180 (7)	0.033 (2)
S108	0.0375 (11)	0.7660 (3)	1.2122 (7)	0.028 (2)
S109	0.4802 (10)	0.8256 (2)	1.0257 (6)	0.0186 (17)
S110	0.0727 (12)	0.8152 (3)	0.9969 (7)	0.029 (2)
S111	0.6475 (11)	−0.0863 (2)	0.0283 (6)	0.0226 (18)
S112	0.2604 (11)	−0.0926 (3)	0.0106 (6)	0.025 (2)
S113	0.7262 (12)	0.7979 (2)	0.8674 (6)	0.0236 (19)
S114	0.3253 (13)	0.7952 (2)	0.8557 (6)	0.026 (2)
S115	−0.0586 (11)	0.8737 (2)	0.8382 (6)	0.0228 (19)
S116	0.5255 (11)	0.8738 (2)	0.8432 (6)	0.0213 (18)*
S117	−0.2719 (14)	0.9509 (2)	0.8145 (7)	0.031 (2)
S118	0.1343 (13)	0.9526 (3)	0.8213 (6)	0.029 (2)
S119	−0.1871 (10)	0.8345 (3)	0.6529 (6)	0.0229 (19)
S120	0.2065 (11)	0.8396 (3)	0.6693 (6)	0.025 (2)
S121	−0.0188 (12)	0.9224 (3)	0.6540 (6)	0.025 (2)
S122	0.3981 (14)	−0.0672 (3)	0.6826 (6)	0.032 (2)
S123	0.4829 (11)	0.8223 (2)	0.5205 (6)	0.0206 (18)
S124	0.0738 (11)	0.8114 (2)	0.4937 (5)	0.0192 (17)
S125	0.6522 (11)	−0.0921 (2)	0.5221 (6)	0.0239 (19)
S126	0.2638 (11)	−0.0964 (3)	0.5062 (7)	0.029 (2)
S127	0.7440 (11)	0.7956 (3)	0.3629 (6)	0.024 (2)
S128	0.3261 (11)	0.7921 (2)	0.3479 (5)	0.0219 (19)
S129	−0.0657 (12)	−0.1212 (2)	0.3465 (6)	0.0236 (19)
S130	0.5301 (11)	0.8693 (2)	0.3358 (6)	0.0199 (18)
S131	−0.2821 (12)	−0.0473 (3)	0.3169 (6)	0.0237 (19)*
S132	0.1296 (13)	−0.0440 (2)	0.3313 (7)	0.030 (2)
S133	−0.1909 (11)	0.8396 (3)	1.1595 (6)	0.025 (2)
S134	0.2024 (11)	0.8426 (3)	1.1719 (6)	0.025 (2)
S135	−0.0181 (11)	−0.0751 (2)	0.1607 (6)	0.0208 (18)
S136	0.3921 (12)	−0.0634 (2)	0.1846 (6)	0.027 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Tl01	0.0367 (9)	0.0143 (7)	0.0457 (10)	−0.0011 (6)	−0.0044 (7)	−0.0066 (7)
Tl02	0.0442 (10)	0.0212 (8)	0.0451 (11)	0.0026 (8)	−0.0076 (8)	−0.0024 (7)
Tl03	0.0446 (10)	0.0223 (8)	0.0369 (9)	0.0059 (8)	−0.0086 (8)	−0.0004 (7)
Tl04	0.0365 (9)	0.0129 (7)	0.0346 (9)	−0.0001 (6)	0.0007 (7)	−0.0039 (6)
Tl05	0.0478 (12)	0.0382 (12)	0.0430 (11)	−0.0008 (9)	−0.0049 (9)	−0.0002 (9)
Tl06	0.0339 (9)	0.0251 (9)	0.0340 (9)	−0.0067 (7)	0.0020 (7)	−0.0058 (7)
Tl07	0.0328 (9)	0.0309 (10)	0.0398 (10)	−0.0011 (7)	0.0055 (7)	−0.0061 (8)
Tl08	0.0393 (10)	0.0391 (11)	0.0358 (10)	−0.0003 (8)	0.0050 (8)	−0.0018 (8)
Tl09	0.0296 (8)	0.0366 (10)	0.0260 (8)	0.0037 (7)	−0.0078 (6)	−0.0054 (7)
Tl10	0.0245 (7)	0.0302 (9)	0.0225 (7)	−0.0043 (6)	−0.0004 (5)	−0.0093 (6)
Tl11	0.0250 (7)	0.0304 (9)	0.0275 (8)	−0.0051 (7)	−0.0048 (6)	−0.0089 (7)
Tl12	0.0294 (8)	0.0377 (11)	0.0297 (8)	0.0023 (7)	−0.0102 (6)	−0.0044 (7)
Tl13	0.0272 (8)	0.0328 (10)	0.0420 (10)	−0.0014 (7)	0.0046 (7)	−0.0079 (8)
Tl14	0.0356 (10)	0.0413 (11)	0.0377 (10)	0.0011 (8)	0.0049 (7)	−0.0035 (8)
Tl15	0.0403 (11)	0.0484 (13)	0.0317 (9)	0.0020 (9)	−0.0064 (8)	−0.0045 (8)
Tl16	0.0283 (8)	0.0324 (9)	0.0269 (8)	−0.0057 (7)	−0.0005 (6)	−0.0070 (7)
Sb1	0.0580 (18)	0.0187 (12)	0.0316 (13)	0.0050 (11)	0.0179 (12)	−0.0034 (10)
Pb1	0.0580 (18)	0.0187 (12)	0.0316 (13)	0.0050 (11)	0.0179 (12)	−0.0034 (10)
Pb2a	0.086 (2)	0.0151 (10)	0.0191 (12)	−0.0127 (12)	−0.0099 (11)	0.0054 (8)
Sb2b	0.086 (2)	0.0151 (10)	0.0191 (12)	−0.0127 (12)	−0.0099 (11)	0.0054 (8)
Pb3	0.0369 (9)	0.0195 (8)	0.0434 (10)	0.0057 (7)	−0.0089 (7)	−0.0071 (7)
Tl3	0.0369 (9)	0.0195 (8)	0.0434 (10)	0.0057 (7)	−0.0089 (7)	−0.0071 (7)
Sb4	0.0301 (13)	0.0075 (10)	0.0267 (13)	0.0018 (9)	−0.0031 (10)	0.0051 (9)
Sb5a	0.037 (2)	0.0245 (19)	0.042 (2)	−0.0057 (17)	−0.0109 (18)	−0.0108 (16)
Sb5b	0.037 (2)	0.0245 (19)	0.042 (2)	−0.0057 (17)	−0.0109 (18)	−0.0108 (16)
Pb6a	0.056 (2)	0.0403 (19)	0.0328 (16)	−0.0062 (19)	0.0123 (16)	−0.0060 (13)
Sb6b	0.056 (2)	0.0403 (19)	0.0328 (16)	−0.0062 (19)	0.0123 (16)	−0.0060 (13)
Pb7	0.0446 (10)	0.0275 (9)	0.0535 (11)	−0.0158 (8)	0.0261 (8)	−0.0116 (8)
Tl7	0.0446 (10)	0.0275 (9)	0.0535 (11)	−0.0158 (8)	0.0261 (8)	−0.0116 (8)
Sb8	0.0301 (12)	0.0304 (14)	0.0297 (12)	−0.0075 (11)	0.0068 (9)	−0.0087 (10)
Pb8	0.0301 (12)	0.0304 (14)	0.0297 (12)	−0.0075 (11)	0.0068 (9)	−0.0087 (10)
Pb9	0.0283 (8)	0.0373 (10)	0.0291 (8)	−0.0008 (7)	−0.0085 (6)	−0.0105 (7)
Tl9	0.0283 (8)	0.0373 (10)	0.0291 (8)	−0.0008 (7)	−0.0085 (6)	−0.0105 (7)
Sb10	0.0193 (11)	0.0237 (13)	0.0134 (10)	−0.0041 (10)	−0.0035 (8)	0.0020 (9)
Sb11	0.0464 (15)	0.0292 (13)	0.0164 (10)	0.0053 (11)	0.0083 (9)	−0.0040 (9)
Pb11	0.0464 (15)	0.0292 (13)	0.0164 (10)	0.0053 (11)	0.0083 (9)	−0.0040 (9)
Pb12	0.0786 (16)	0.0239 (10)	0.0144 (7)	−0.0152 (10)	−0.0100 (9)	−0.0039 (7)
Sb12	0.0786 (16)	0.0239 (10)	0.0144 (7)	−0.0152 (10)	−0.0100 (9)	−0.0039 (7)
Pb13a	0.0372 (9)	0.0329 (10)	0.0485 (11)	−0.0140 (8)	0.0142 (8)	−0.0128 (8)
Tl13a	0.0372 (9)	0.0329 (10)	0.0485 (11)	−0.0140 (8)	0.0142 (8)	−0.0128 (8)
Sb14	0.0174 (11)	0.0265 (13)	0.0174 (11)	−0.0009 (10)	−0.0104 (8)	−0.0067 (9)
Sb15a	0.0236 (17)	0.037 (2)	0.0243 (16)	0.0003 (15)	−0.0191 (12)	−0.0125 (14)
Sb15b	0.0236 (17)	0.037 (2)	0.0243 (16)	0.0003 (15)	−0.0191 (12)	−0.0125 (14)
Pb16a	0.0364 (17)	0.0441 (19)	0.0352 (16)	−0.0203 (16)	−0.0205 (14)	0.0060 (14)
Sb16b	0.0364 (17)	0.0441 (19)	0.0352 (16)	−0.0203 (16)	−0.0205 (14)	0.0060 (14)
Sb17	0.0224 (12)	0.0178 (12)	0.0243 (12)	−0.0043 (10)	0.0008 (9)	−0.0028 (10)
As18	0.0155 (16)	0.0076 (15)	0.0183 (16)	−0.0021 (12)	−0.0017 (12)	0.0005 (12)
As19	0.0152 (16)	0.0100 (16)	0.0201 (16)	−0.0022 (13)	−0.0015 (12)	0.0010 (13)
Sb20	0.0220 (12)	0.0150 (11)	0.0264 (12)	−0.0035 (9)	0.0010 (9)	−0.0025 (9)
Sb21	0.0196 (12)	0.0108 (11)	0.0201 (12)	−0.0029 (9)	0.0018 (9)	−0.0026 (9)
As21	0.0196 (12)	0.0108 (11)	0.0201 (12)	−0.0029 (9)	0.0018 (9)	−0.0026 (9)
As22	0.0185 (17)	0.0070 (14)	0.0276 (18)	−0.0057 (13)	0.0002 (13)	−0.0061 (13)
Sb23	0.0229 (13)	0.0212 (14)	0.0167 (12)	0.0015 (11)	−0.0043 (9)	0.0004 (10)
As23	0.0229 (13)	0.0212 (14)	0.0167 (12)	0.0015 (11)	−0.0043 (9)	0.0004 (10)
As24	0.0187 (18)	0.0190 (19)	0.027 (2)	0.0029 (15)	−0.0036 (14)	−0.0038 (15)
As25	0.0212 (17)	0.0089 (15)	0.0244 (17)	−0.0007 (13)	0.0019 (13)	0.0000 (13)
Sb25	0.0212 (17)	0.0089 (15)	0.0244 (17)	−0.0007 (13)	0.0019 (13)	0.0000 (13)
Sb26	0.0259 (12)	0.0131 (11)	0.0243 (12)	−0.0004 (9)	0.0040 (9)	−0.0017 (9)
Sb27	0.0227 (12)	0.0166 (12)	0.0286 (13)	−0.0036 (10)	0.0066 (9)	−0.0054 (10)
As28	0.0194 (16)	0.0081 (15)	0.0178 (16)	−0.0027 (13)	−0.0008 (12)	0.0011 (12)
As29	0.0202 (18)	0.0120 (17)	0.0207 (17)	−0.0011 (14)	−0.0034 (13)	0.0001 (13)
Sb30	0.0231 (12)	0.0125 (11)	0.0192 (11)	0.0001 (9)	−0.0042 (9)	0.0001 (9)
As31	0.0170 (16)	0.0116 (16)	0.0275 (18)	−0.0005 (13)	−0.0013 (13)	−0.0056 (13)
Sb31	0.0170 (16)	0.0116 (16)	0.0275 (18)	−0.0005 (13)	−0.0013 (13)	−0.0056 (13)
Sb32	0.0216 (11)	0.0125 (11)	0.0188 (11)	−0.0025 (9)	0.0034 (8)	−0.0014 (8)
As33	0.0269 (16)	0.038 (2)	0.0161 (13)	0.0018 (14)	0.0022 (11)	−0.0062 (13)
Sb33	0.0269 (16)	0.038 (2)	0.0161 (13)	0.0018 (14)	0.0022 (11)	−0.0062 (13)
As34	0.0232 (16)	0.052 (2)	0.0208 (15)	0.0004 (15)	−0.0046 (12)	−0.0255 (15)
Sb34	0.0232 (16)	0.052 (2)	0.0208 (15)	0.0004 (15)	−0.0046 (12)	−0.0255 (15)
Sb35	0.0133 (13)	0.054 (2)	0.0180 (13)	−0.0092 (13)	−0.0013 (10)	−0.0150 (14)
As35	0.0133 (13)	0.054 (2)	0.0180 (13)	−0.0092 (13)	−0.0013 (10)	−0.0150 (14)
Sb36	0.0149 (13)	0.0310 (19)	0.0301 (16)	−0.0038 (12)	−0.0054 (11)	−0.0072 (14)
As36	0.0149 (13)	0.0310 (19)	0.0301 (16)	−0.0038 (12)	−0.0054 (11)	−0.0072 (14)
Sb37	0.0151 (13)	0.0338 (18)	0.0160 (12)	−0.0050 (12)	0.0001 (9)	−0.0085 (12)
As37	0.0151 (13)	0.0338 (18)	0.0160 (12)	−0.0050 (12)	0.0001 (9)	−0.0085 (12)
As38	0.0152 (14)	0.0233 (17)	0.0322 (18)	−0.0008 (12)	−0.0014 (12)	−0.0046 (14)
Sb38	0.0152 (14)	0.0233 (17)	0.0322 (18)	−0.0008 (12)	−0.0014 (12)	−0.0046 (14)
As39	0.046 (2)	0.046 (3)	0.033 (2)	0.0263 (19)	−0.0263 (17)	−0.0124 (17)
Sb39	0.046 (2)	0.046 (3)	0.033 (2)	0.0263 (19)	−0.0263 (17)	−0.0124 (17)
As40	0.0114 (12)	0.0358 (19)	0.0274 (16)	0.0051 (12)	−0.0012 (10)	−0.0091 (14)
Sb40	0.0114 (12)	0.0358 (19)	0.0274 (16)	0.0051 (12)	−0.0012 (10)	−0.0091 (14)
As41	0.0198 (15)	0.045 (2)	0.0154 (14)	−0.0018 (14)	0.0070 (11)	−0.0049 (14)
Sb41	0.0198 (15)	0.045 (2)	0.0154 (14)	−0.0018 (14)	0.0070 (11)	−0.0049 (14)
Sb42a	0.028 (2)	0.031 (3)	0.020 (2)	0.002 (3)	0.0062 (16)	0.008 (2)
As42b	0.028 (2)	0.031 (3)	0.020 (2)	0.002 (3)	0.0062 (16)	0.008 (2)
Sb43	0.047 (2)	0.0255 (16)	0.0163 (13)	0.0084 (14)	0.0058 (12)	−0.0025 (11)
As43	0.047 (2)	0.0255 (16)	0.0163 (13)	0.0084 (14)	0.0058 (12)	−0.0025 (11)
As44	0.049 (3)	0.057 (3)	0.0184 (17)	0.020 (2)	−0.0068 (16)	−0.0213 (18)
Sb44	0.049 (3)	0.057 (3)	0.0184 (17)	0.020 (2)	−0.0068 (16)	−0.0213 (18)
As45	0.042 (3)	0.034 (2)	0.0103 (16)	−0.012 (2)	0.0024 (15)	−0.0089 (16)
Sb46	0.0183 (11)	0.0308 (15)	0.0148 (11)	−0.0047 (10)	−0.0043 (8)	−0.0065 (10)
As47	0.0273 (19)	0.0109 (16)	0.0120 (15)	0.0097 (14)	−0.0023 (13)	−0.0022 (12)
Sb48	0.0169 (11)	0.0375 (17)	0.0177 (11)	−0.0082 (11)	−0.0053 (9)	−0.0020 (11)
Sb49	0.0415 (19)	0.0324 (19)	0.0195 (14)	0.0077 (15)	−0.0083 (12)	−0.0093 (13)
As49	0.0415 (19)	0.0324 (19)	0.0195 (14)	0.0077 (15)	−0.0083 (12)	−0.0093 (13)
As50	0.0265 (17)	0.042 (2)	0.0118 (14)	0.0007 (16)	−0.0088 (12)	−0.0031 (14)
Sb50	0.0265 (17)	0.042 (2)	0.0118 (14)	0.0007 (16)	−0.0088 (12)	−0.0031 (14)
Sb51a	0.0188 (16)	0.088 (4)	0.0304 (18)	−0.0217 (18)	0.0049 (13)	0.005 (2)
Sb51b	0.0188 (16)	0.088 (4)	0.0304 (18)	−0.0217 (18)	0.0049 (13)	0.005 (2)
As52	0.0120 (14)	0.057 (3)	0.0098 (13)	−0.0119 (15)	−0.0029 (10)	−0.0040 (14)
Sb52	0.0120 (14)	0.057 (3)	0.0098 (13)	−0.0119 (15)	−0.0029 (10)	−0.0040 (14)
As53	0.0089 (14)	0.0192 (18)	0.0114 (14)	−0.0021 (12)	−0.0013 (11)	−0.0031 (12)
Sb54	0.0149 (10)	0.0288 (14)	0.0138 (10)	−0.0032 (9)	0.0015 (8)	−0.0073 (9)
Sb55	0.0146 (10)	0.0287 (14)	0.0181 (11)	−0.0036 (10)	0.0034 (8)	−0.0089 (10)
As56	0.0086 (14)	0.0201 (18)	0.0103 (14)	−0.0030 (12)	−0.0014 (10)	−0.0053 (12)
As57	0.0079 (14)	0.036 (2)	0.0117 (15)	−0.0090 (14)	−0.0033 (11)	−0.0076 (14)
Sb58	0.0126 (10)	0.0225 (12)	0.0091 (9)	0.0002 (9)	−0.0039 (7)	−0.0040 (8)
As59	0.0065 (14)	0.0200 (19)	0.0205 (17)	0.0020 (13)	−0.0042 (12)	−0.0070 (14)
Sb60	0.0154 (10)	0.0258 (13)	0.0137 (10)	−0.0046 (9)	0.0012 (8)	−0.0055 (9)
Sb61	0.0120 (10)	0.0297 (14)	0.0145 (10)	−0.0028 (9)	−0.0008 (8)	−0.0070 (9)
As62	0.0083 (14)	0.0143 (16)	0.0130 (15)	−0.0005 (12)	−0.0018 (11)	−0.0011 (12)
As63	0.0072 (13)	0.0192 (17)	0.0077 (13)	−0.0030 (12)	−0.0033 (10)	−0.0044 (12)
Sb64	0.0127 (10)	0.0296 (14)	0.0156 (10)	−0.0037 (9)	−0.0003 (8)	−0.0080 (9)
Sb65	0.0112 (9)	0.0288 (14)	0.0124 (10)	−0.0073 (9)	−0.0015 (7)	−0.0070 (9)
As66	0.0068 (13)	0.0215 (18)	0.0160 (15)	−0.0054 (13)	−0.0024 (11)	−0.0122 (13)
Sb67	0.0155 (11)	0.0231 (14)	0.0117 (10)	0.0025 (10)	−0.0029 (8)	−0.0019 (9)
As67	0.0155 (11)	0.0231 (14)	0.0117 (10)	0.0025 (10)	−0.0029 (8)	−0.0019 (9)
As68	0.0111 (16)	0.024 (2)	0.0226 (18)	0.0015 (14)	−0.0039 (13)	−0.0048 (15)
As69	0.056 (2)	0.0172 (15)	0.0165 (14)	0.0111 (15)	0.0070 (14)	0.0015 (11)
Sb69	0.056 (2)	0.0172 (15)	0.0165 (14)	0.0111 (15)	0.0070 (14)	0.0015 (11)
As70	0.062 (3)	0.041 (3)	0.025 (2)	0.020 (2)	−0.0082 (18)	−0.0183 (18)
Sb70	0.062 (3)	0.041 (3)	0.025 (2)	0.020 (2)	−0.0082 (18)	−0.0183 (18)
As71	0.054 (3)	0.023 (2)	0.020 (2)	−0.009 (2)	0.0035 (18)	−0.0092 (16)
Sb72	0.0271 (13)	0.0181 (13)	0.0257 (13)	−0.0035 (10)	−0.0032 (10)	0.0021 (10)
As73	0.034 (2)	0.0106 (16)	0.0181 (17)	0.0070 (15)	−0.0029 (15)	−0.0019 (13)
Sb74	0.0191 (12)	0.0300 (15)	0.0266 (13)	−0.0058 (11)	−0.0027 (10)	−0.0008 (11)
Sb75	0.049 (2)	0.0200 (16)	0.0289 (16)	0.0132 (14)	−0.0136 (14)	0.0002 (12)
As75	0.049 (2)	0.0200 (16)	0.0289 (16)	0.0132 (14)	−0.0136 (14)	0.0002 (12)
As76	0.041 (2)	0.027 (2)	0.0266 (19)	0.0089 (17)	−0.0094 (16)	0.0035 (15)
Sb76	0.041 (2)	0.027 (2)	0.0266 (19)	0.0089 (17)	−0.0094 (16)	0.0035 (15)
As77a	0.0088 (19)	0.062 (4)	0.025 (2)	0.001 (2)	0.0037 (15)	0.000 (2)
Sb77b	0.0088 (19)	0.062 (4)	0.025 (2)	0.001 (2)	0.0037 (15)	0.000 (2)
As78	0.0170 (16)	0.041 (2)	0.0230 (17)	−0.0043 (15)	−0.0050 (12)	−0.0025 (16)
Sb78	0.0170 (16)	0.041 (2)	0.0230 (17)	−0.0043 (15)	−0.0050 (12)	−0.0025 (16)
As79	0.0337 (19)	0.0199 (16)	0.0216 (16)	0.0077 (14)	−0.0012 (13)	0.0000 (12)
Sb79	0.0337 (19)	0.0199 (16)	0.0216 (16)	0.0077 (14)	−0.0012 (13)	0.0000 (12)
As80	0.0259 (18)	0.040 (2)	0.0236 (17)	−0.0002 (16)	−0.0070 (13)	−0.0146 (15)
Sb80	0.0259 (18)	0.040 (2)	0.0236 (17)	−0.0002 (16)	−0.0070 (13)	−0.0146 (15)
Sb81	0.0196 (15)	0.042 (2)	0.0261 (16)	−0.0013 (14)	−0.0025 (12)	−0.0170 (15)
As81	0.0196 (15)	0.042 (2)	0.0261 (16)	−0.0013 (14)	−0.0025 (12)	−0.0170 (15)
As82	0.0192 (15)	0.0192 (17)	0.047 (2)	−0.0040 (13)	0.0005 (14)	−0.0088 (15)
Sb82	0.0192 (15)	0.0192 (17)	0.047 (2)	−0.0040 (13)	0.0005 (14)	−0.0088 (15)
Sb83	0.0199 (14)	0.0326 (18)	0.0186 (13)	−0.0048 (12)	0.0002 (10)	−0.0081 (12)
As83	0.0199 (14)	0.0326 (18)	0.0186 (13)	−0.0048 (12)	0.0002 (10)	−0.0081 (12)
As84	0.0151 (15)	0.0147 (15)	0.0357 (19)	0.0008 (12)	−0.0035 (13)	0.0020 (13)
Sb84	0.0151 (15)	0.0147 (15)	0.0357 (19)	0.0008 (12)	−0.0035 (13)	0.0020 (13)
As85	0.059 (3)	0.033 (2)	0.049 (2)	0.0250 (19)	−0.035 (2)	−0.0103 (18)
Sb85	0.059 (3)	0.033 (2)	0.049 (2)	0.0250 (19)	−0.035 (2)	−0.0103 (18)
As86	0.0149 (14)	0.0240 (17)	0.0349 (18)	0.0064 (12)	−0.0086 (12)	−0.0050 (14)
Sb86	0.0149 (14)	0.0240 (17)	0.0349 (18)	0.0064 (12)	−0.0086 (12)	−0.0050 (14)
Sb87a	0.036 (3)	0.026 (3)	0.022 (2)	0.003 (3)	0.0043 (18)	0.006 (2)
As87b	0.036 (3)	0.026 (3)	0.022 (2)	0.003 (3)	0.0043 (18)	0.006 (2)
As88	0.0217 (17)	0.038 (2)	0.0245 (17)	−0.0019 (15)	0.0036 (13)	−0.0016 (15)
Sb88	0.0217 (17)	0.038 (2)	0.0245 (17)	−0.0019 (15)	0.0036 (13)	−0.0016 (15)
S01	0.062 (7)	0.013 (4)	0.019 (4)	−0.007 (4)	0.006 (4)	−0.001 (3)
S02	0.028 (4)	0.006 (3)	0.022 (4)	−0.005 (3)	−0.002 (3)	0.001 (3)
S03	0.022 (4)	0.010 (4)	0.030 (5)	−0.005 (3)	−0.009 (3)	0.000 (3)
S04	0.025 (5)	0.021 (5)	0.019 (4)	0.007 (4)	−0.005 (3)	−0.007 (3)
S05	0.027 (4)	0.018 (4)	0.012 (3)	−0.007 (3)	0.004 (3)	−0.006 (3)
S06	0.024 (4)	0.009 (4)	0.024 (4)	0.002 (3)	−0.010 (3)	−0.003 (3)
S07	0.035 (5)	0.024 (5)	0.021 (5)	−0.007 (4)	−0.013 (4)	0.001 (4)
S08	0.031 (5)	0.008 (4)	0.016 (4)	0.002 (3)	−0.013 (3)	−0.001 (3)
S09	0.008 (3)	0.024 (4)	0.019 (3)	0.003 (3)	−0.002 (2)	−0.011 (3)
S10	0.015 (4)	0.022 (5)	0.021 (4)	−0.001 (3)	−0.002 (3)	−0.008 (3)
S11	0.023 (4)	0.016 (4)	0.021 (4)	−0.003 (3)	0.000 (3)	0.001 (3)
S12	0.021 (4)	0.007 (3)	0.024 (4)	−0.004 (3)	−0.003 (3)	0.001 (3)
S13	0.018 (4)	0.018 (4)	0.031 (5)	−0.006 (3)	−0.009 (3)	0.002 (4)
S14	0.013 (3)	0.013 (4)	0.015 (4)	−0.006 (3)	−0.005 (3)	0.000 (3)
S15	0.011 (3)	0.025 (4)	0.017 (3)	−0.004 (3)	−0.008 (2)	−0.010 (3)
S16	0.017 (4)	0.027 (5)	0.021 (4)	−0.006 (4)	−0.003 (3)	0.004 (4)
S17	0.018 (4)	0.019 (4)	0.027 (5)	−0.002 (3)	0.001 (3)	−0.003 (3)
S18	0.017 (4)	0.017 (4)	0.025 (4)	−0.001 (3)	0.001 (3)	0.002 (3)
S19	0.016 (4)	0.008 (3)	0.015 (3)	−0.005 (3)	−0.004 (3)	0.004 (3)
S20	0.018 (4)	0.012 (4)	0.015 (3)	−0.003 (3)	−0.003 (3)	0.003 (3)
S21	0.011 (3)	0.027 (5)	0.034 (5)	−0.005 (3)	−0.002 (3)	−0.007 (4)
S22	0.020 (4)	0.014 (4)	0.027 (4)	0.000 (3)	0.005 (3)	−0.008 (3)
S23	0.016 (4)	0.012 (4)	0.020 (4)	0.001 (3)	−0.003 (3)	0.001 (3)
S24	0.024 (4)	0.011 (4)	0.024 (4)	−0.001 (3)	0.003 (3)	0.003 (3)
S25	0.017 (4)	0.013 (4)	0.022 (4)	−0.003 (3)	0.001 (3)	0.001 (3)
S26	0.018 (4)	0.017 (4)	0.029 (5)	−0.006 (3)	0.003 (3)	−0.001 (3)
S27	0.017 (4)	0.014 (4)	0.026 (4)	0.002 (3)	−0.003 (3)	0.000 (3)
S28	0.017 (4)	0.018 (4)	0.030 (4)	−0.006 (3)	−0.001 (3)	−0.006 (3)
S29	0.010 (3)	0.020 (4)	0.019 (4)	−0.003 (3)	−0.005 (3)	−0.003 (3)
S30	0.015 (4)	0.010 (4)	0.025 (4)	−0.002 (3)	−0.002 (3)	0.001 (3)
S31	0.016 (4)	0.007 (3)	0.025 (4)	−0.001 (3)	−0.004 (3)	0.006 (3)
S32	0.018 (4)	0.011 (4)	0.015 (4)	−0.002 (3)	−0.002 (3)	0.003 (3)
S33	0.019 (4)	0.024 (5)	0.027 (5)	−0.002 (4)	0.000 (3)	0.009 (4)
S34	0.013 (3)	0.012 (4)	0.021 (4)	0.000 (3)	0.002 (3)	−0.001 (3)
S35	0.038 (6)	0.033 (6)	0.022 (5)	0.005 (5)	−0.011 (4)	−0.007 (4)
S36	0.025 (5)	0.036 (6)	0.027 (5)	0.000 (4)	−0.003 (4)	−0.021 (4)
S37	0.020 (4)	0.026 (5)	0.013 (4)	0.004 (4)	0.002 (3)	0.001 (3)
S38	0.021 (4)	0.026 (5)	0.025 (5)	−0.010 (4)	−0.007 (3)	0.005 (4)
S40	0.023 (4)	0.020 (5)	0.021 (4)	0.007 (4)	0.002 (3)	−0.004 (3)
S41	0.013 (3)	0.027 (4)	0.006 (3)	−0.003 (3)	−0.005 (2)	−0.001 (3)
S42	0.012 (3)	0.026 (4)	0.014 (3)	−0.005 (3)	−0.007 (3)	−0.004 (3)
S43	0.012 (4)	0.034 (5)	0.016 (4)	0.002 (3)	0.001 (3)	0.006 (3)
S44	0.008 (4)	0.055 (7)	0.016 (4)	−0.004 (4)	0.000 (3)	−0.004 (4)
S45	0.014 (4)	0.024 (4)	0.019 (4)	−0.006 (3)	−0.004 (3)	−0.005 (3)
S46	0.017 (4)	0.018 (4)	0.015 (3)	−0.009 (3)	−0.004 (3)	−0.001 (3)
S47	0.016 (4)	0.016 (4)	0.014 (3)	0.005 (3)	−0.003 (3)	0.005 (3)
S48	0.014 (4)	0.034 (5)	0.015 (4)	−0.004 (3)	0.001 (3)	−0.005 (3)
S49	0.010 (3)	0.019 (4)	0.015 (3)	0.004 (3)	−0.007 (3)	−0.007 (3)
S50	0.017 (4)	0.024 (4)	0.020 (4)	−0.002 (3)	0.001 (3)	−0.013 (3)
S51	0.012 (4)	0.038 (6)	0.025 (4)	−0.012 (4)	−0.007 (3)	0.007 (4)
S52	0.008 (3)	0.054 (7)	0.014 (4)	−0.007 (4)	0.000 (3)	0.012 (4)
S53	0.011 (3)	0.021 (4)	0.010 (3)	−0.002 (3)	−0.005 (2)	−0.003 (3)
S54	0.018 (4)	0.032 (5)	0.011 (3)	0.003 (3)	−0.002 (3)	−0.003 (3)
S55	0.009 (3)	0.022 (4)	0.015 (4)	0.004 (3)	0.002 (3)	0.000 (3)
S56	0.020 (4)	0.020 (4)	0.026 (4)	0.011 (3)	−0.007 (3)	0.006 (3)
S57	0.015 (4)	0.025 (5)	0.020 (4)	−0.003 (3)	0.003 (3)	−0.004 (3)
S58	0.011 (4)	0.043 (6)	0.019 (4)	−0.012 (4)	0.004 (3)	−0.011 (4)
S59	0.025 (4)	0.022 (4)	0.013 (4)	−0.007 (3)	−0.002 (3)	0.003 (3)
S60	0.031 (5)	0.021 (4)	0.013 (4)	0.003 (4)	−0.011 (3)	−0.006 (3)
S61	0.016 (4)	0.020 (4)	0.010 (3)	0.005 (3)	−0.005 (2)	−0.001 (3)
S62	0.018 (4)	0.019 (4)	0.015 (4)	0.002 (3)	−0.001 (3)	−0.009 (3)
S63	0.028 (4)	0.017 (4)	0.017 (4)	−0.004 (3)	−0.001 (3)	−0.004 (3)
S64	0.025 (5)	0.047 (6)	0.013 (4)	−0.002 (4)	0.000 (3)	−0.015 (4)
S65	0.006 (3)	0.030 (5)	0.012 (3)	−0.004 (3)	−0.005 (2)	0.004 (3)
S66	0.010 (3)	0.044 (6)	0.002 (3)	−0.005 (3)	−0.002 (2)	0.003 (3)
S67	0.016 (4)	0.044 (6)	0.006 (3)	−0.013 (4)	−0.002 (3)	−0.009 (3)
S68	0.026 (4)	0.041 (6)	0.012 (4)	0.018 (4)	0.001 (3)	−0.006 (4)
S71	0.023 (4)	0.047 (7)	0.006 (3)	−0.010 (4)	−0.004 (3)	−0.004 (4)
S73	0.050 (6)	0.015 (4)	0.006 (3)	−0.004 (4)	−0.001 (3)	−0.009 (3)
S74	0.016 (4)	0.034 (5)	0.010 (3)	−0.017 (4)	0.001 (3)	−0.005 (3)
S75	0.012 (4)	0.033 (5)	0.010 (3)	−0.008 (3)	−0.007 (3)	0.000 (3)
S76	0.014 (4)	0.035 (5)	0.008 (3)	0.001 (4)	−0.006 (3)	−0.008 (3)
S78	0.010 (4)	0.036 (6)	0.021 (4)	−0.003 (3)	0.002 (3)	−0.018 (4)
S80	0.015 (4)	0.019 (4)	0.010 (3)	0.003 (3)	−0.006 (3)	−0.004 (3)
S81	0.008 (3)	0.023 (4)	0.008 (3)	0.002 (3)	−0.001 (2)	−0.007 (3)
S82	0.014 (4)	0.024 (5)	0.016 (4)	−0.002 (3)	−0.002 (3)	−0.003 (3)
S83	0.006 (3)	0.031 (5)	0.019 (4)	−0.003 (3)	−0.003 (3)	−0.005 (4)
S86	0.009 (3)	0.015 (4)	0.020 (4)	−0.001 (3)	−0.008 (3)	0.002 (3)
S87	0.008 (3)	0.037 (5)	0.005 (3)	−0.001 (3)	−0.004 (2)	−0.002 (3)
S88	0.009 (3)	0.029 (5)	0.009 (3)	0.001 (3)	−0.004 (2)	−0.005 (3)
S90	0.010 (3)	0.029 (5)	0.017 (4)	−0.002 (3)	0.000 (3)	−0.015 (3)
S91	0.015 (4)	0.023 (5)	0.007 (3)	−0.004 (3)	−0.005 (3)	0.003 (3)
S92	0.007 (3)	0.021 (4)	0.014 (3)	0.001 (3)	−0.007 (3)	−0.001 (3)
S93	0.015 (4)	0.023 (4)	0.022 (4)	−0.007 (3)	−0.004 (3)	−0.002 (3)
S94	0.007 (3)	0.030 (5)	0.012 (3)	−0.005 (3)	0.000 (3)	−0.002 (3)
S96	0.005 (3)	0.024 (4)	0.018 (4)	−0.003 (3)	−0.008 (3)	−0.008 (3)
S97	0.010 (4)	0.045 (6)	0.023 (4)	−0.009 (4)	0.000 (3)	−0.003 (4)
S98	0.011 (4)	0.026 (5)	0.024 (4)	0.000 (3)	−0.004 (3)	−0.008 (4)
S99	0.007 (3)	0.025 (4)	0.009 (3)	−0.003 (3)	−0.005 (2)	0.001 (3)
S101	0.020 (4)	0.017 (4)	0.013 (4)	0.001 (3)	0.003 (3)	−0.004 (3)
S102	0.024 (5)	0.030 (5)	0.014 (4)	−0.009 (4)	−0.008 (3)	0.003 (4)
S103	0.042 (6)	0.025 (5)	0.018 (4)	0.010 (4)	−0.014 (4)	−0.014 (4)
S104	0.019 (4)	0.017 (4)	0.015 (4)	0.013 (3)	−0.006 (3)	0.001 (3)
S105	0.018 (4)	0.042 (6)	0.016 (4)	0.002 (4)	−0.003 (3)	0.002 (4)
S106	0.010 (3)	0.024 (4)	0.009 (3)	−0.005 (3)	−0.008 (2)	−0.002 (3)
S107	0.039 (6)	0.027 (5)	0.033 (5)	0.005 (4)	0.001 (4)	−0.007 (4)
S108	0.018 (4)	0.036 (6)	0.031 (5)	0.001 (4)	−0.008 (3)	−0.015 (4)
S109	0.015 (4)	0.015 (4)	0.023 (4)	−0.001 (3)	0.000 (3)	0.007 (3)
S110	0.024 (5)	0.024 (5)	0.035 (5)	0.000 (4)	−0.002 (4)	0.010 (4)
S111	0.027 (5)	0.006 (3)	0.033 (5)	0.005 (3)	−0.003 (4)	−0.003 (3)
S112	0.015 (4)	0.028 (5)	0.031 (5)	−0.004 (4)	−0.004 (3)	−0.001 (4)
S113	0.028 (5)	0.017 (4)	0.025 (5)	−0.002 (4)	0.007 (4)	0.001 (3)
S114	0.037 (6)	0.013 (4)	0.027 (5)	0.000 (4)	−0.010 (4)	−0.001 (3)
S115	0.021 (4)	0.020 (4)	0.025 (4)	0.003 (3)	−0.008 (3)	0.005 (3)
S117	0.041 (6)	0.009 (4)	0.042 (6)	0.005 (4)	0.010 (5)	−0.006 (4)
S118	0.038 (6)	0.022 (5)	0.026 (5)	0.006 (4)	−0.012 (4)	−0.004 (4)
S119	0.011 (4)	0.034 (5)	0.025 (4)	−0.010 (4)	−0.008 (3)	−0.001 (4)
S120	0.014 (4)	0.037 (6)	0.021 (4)	−0.010 (4)	−0.001 (3)	0.007 (4)
S121	0.031 (5)	0.027 (5)	0.019 (4)	−0.011 (4)	−0.005 (3)	−0.003 (4)
S122	0.046 (6)	0.025 (5)	0.021 (5)	0.009 (5)	−0.011 (4)	−0.007 (4)
S123	0.022 (4)	0.016 (4)	0.023 (4)	−0.003 (3)	−0.002 (3)	0.001 (3)
S124	0.021 (4)	0.019 (4)	0.018 (4)	−0.003 (3)	−0.007 (3)	−0.001 (3)
S125	0.019 (4)	0.024 (5)	0.025 (4)	0.005 (3)	−0.001 (3)	0.006 (4)
S126	0.014 (4)	0.034 (6)	0.036 (5)	−0.001 (4)	−0.006 (3)	0.009 (4)
S127	0.017 (4)	0.024 (5)	0.030 (5)	−0.003 (3)	−0.005 (3)	0.003 (4)
S128	0.022 (4)	0.027 (5)	0.017 (4)	−0.012 (4)	−0.008 (3)	0.004 (3)
S129	0.023 (4)	0.016 (4)	0.027 (5)	0.009 (3)	−0.006 (3)	0.009 (3)
S130	0.020 (4)	0.021 (4)	0.018 (4)	−0.003 (3)	−0.003 (3)	0.002 (3)
S132	0.031 (5)	0.011 (4)	0.047 (6)	0.003 (4)	0.002 (4)	−0.010 (4)
S133	0.019 (4)	0.027 (5)	0.026 (4)	−0.008 (4)	−0.011 (3)	0.010 (4)
S134	0.019 (4)	0.030 (5)	0.024 (5)	−0.006 (4)	−0.001 (3)	0.009 (4)
S135	0.024 (4)	0.009 (4)	0.028 (5)	−0.001 (3)	−0.001 (3)	0.004 (3)
S136	0.035 (5)	0.008 (4)	0.033 (5)	0.016 (3)	−0.004 (4)	−0.001 (3)

Experimental details

Crystal data
Chemical formula	As_39.51Pb_6.13S₁₃₆Sb_41.51Tl_16.85
M_r	17088.93
Crystal system, space group	Triclinic, P1
Temperature (K)	293
a, b, c (Å)	8.5197 (4), 42.461 (2), 16.293 (8)
α, β, γ (°)	83.351 (2), 90.958 (2), 84.275 (2)
V (Å³)	5823 (3)
Z	1
Radiation type	Mo Kα
µ (mm⁻¹)	27.56
Crystal size (mm)	0.33 × 0.20 × 0.08

Data collection
Diffractometer	?
Absorption correction	Multi-scan SADABS (Sheldrick 1996)
T_min, T_max	0.002, 0.010
No. of measured, independent and observed [I > 2σ(I)] reflections	153075, 80060, 36550
R_int	0.043
(sin θ/λ)_max (Å⁻¹)	0.840

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.074, 0.203, 1.07
No. of reflections	80060
No. of parameters	2160
No. of restraints	3
	w = 1/[σ²(F_o²) + (0.0334P)² + 287.3455P] where P = (F_o² + 2F_c²)/3
Δρ_max, Δρ_min (e Å⁻³)	5.30, −6.03
Absolute structure	Refined as an inversion twin.
Absolute structure parameter	0.478 (7)

Computer programs: SHELXL2014 (Sheldrick, 2014).

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