Cs₆Ta₄S₂₂

The reaction of Cs₂S₃, Ta and S yields single crystals of the new caesium tantalum chalcogenide hexacaesium tetratantalum docosa­sulfide, Cs₆Ta₄S₂₂, which is isotypic with Rb₆Ta₄S₂₂ and the niobium compounds A₆Nb₄S₂₂ (A = Rb, Cs). The structure consists of discrete [Ta₄S₂₂]^6- anions and Cs⁺ cations.

Computing details

Data collection: IPDS (Stoe & Cie, 1998); cell refinement: IPDS; data reduction: IPDS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: CIFTAB in SHELXL97.

(I)

Crystal data

Cs6Ta4S22	F(000) = 1948
Mr = 2226.58	Dx = 3.947 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 12.1251 (10) Å	Cell parameters from 8000 reflections
b = 8.1320 (5) Å	θ = 6–60°
c = 19.5195 (15) Å	µ = 18.62 mm^−1
β = 103.230 (9)°	T = 293 K
V = 1873.6 (2) Å^3	Polyhedra, red–orange
Z = 2	0.1 × 0.05 × 0.02 mm

Data collection

Stoe Imaging Plate Diffraction System diffractometer	5393 independent reflections
Radiation source: fine-focus sealed tube	4878 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.044
Phi scans	θmax = 30.3°, θmin = 3.1°
Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1997)	h = −17→17
Tmin = 0.339, Tmax = 0.689	k = −10→11
22679 measured reflections	l = −27→27

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.024	w = 1/[σ^2(Fo^2) + (0.0317P)^2 + 3.9178P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.059	(Δ/σ)max = 0.002
S = 1.07	Δρmax = 1.13 e Å^−3
5393 reflections	Δρmin = −1.45 e Å^−3
146 parameters	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 9.3E-4 (10)

Special details

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

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

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

	x	y	z	Uiso*/Ueq
Ta1	0.791758 (14)	0.64358 (2)	0.343166 (8)	0.01792 (5)
Ta2	0.694568 (12)	0.77701 (2)	0.493858 (8)	0.01488 (5)
S1	0.73403 (12)	0.43515 (18)	0.27073 (7)	0.0334 (3)
S2	0.97445 (12)	0.7180 (2)	0.31895 (8)	0.0379 (3)
S3	0.98377 (10)	0.57344 (18)	0.40867 (7)	0.0315 (3)
S4	0.70936 (10)	0.89309 (16)	0.28387 (6)	0.0254 (2)
S5	0.61034 (8)	0.77534 (14)	0.34393 (5)	0.01959 (19)
S6	0.75598 (9)	0.50739 (14)	0.45343 (5)	0.01995 (19)
S7	0.58528 (9)	0.52245 (14)	0.45580 (6)	0.0218 (2)
S8	0.86590 (9)	0.87293 (14)	0.46049 (5)	0.02084 (19)
S9	0.74885 (10)	1.05628 (15)	0.46933 (6)	0.0255 (2)
S10	0.75161 (10)	0.74865 (18)	0.60914 (6)	0.0284 (2)
S11	0.49805 (8)	0.87659 (14)	0.48567 (6)	0.01999 (19)
Cs1	0.50617 (3)	0.18185 (4)	0.337240 (15)	0.02835 (7)
Cs2	0.72897 (3)	0.18585 (5)	0.120154 (17)	0.03661 (9)
Cs3	0.96245 (3)	0.15806 (4)	0.357399 (19)	0.03488 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ta1	0.01770 (8)	0.02042 (9)	0.01640 (8)	0.00231 (6)	0.00551 (5)	−0.00177 (5)
Ta2	0.01449 (8)	0.01526 (9)	0.01555 (7)	−0.00049 (5)	0.00483 (5)	−0.00159 (5)
S1	0.0409 (7)	0.0292 (7)	0.0275 (5)	0.0049 (5)	0.0022 (5)	−0.0117 (5)
S2	0.0283 (6)	0.0497 (9)	0.0418 (7)	0.0010 (5)	0.0206 (5)	0.0035 (6)
S3	0.0206 (5)	0.0374 (7)	0.0351 (6)	0.0060 (5)	0.0035 (4)	−0.0019 (5)
S4	0.0294 (5)	0.0256 (6)	0.0214 (4)	0.0010 (4)	0.0062 (4)	0.0042 (4)
S5	0.0179 (4)	0.0217 (5)	0.0187 (4)	0.0018 (4)	0.0034 (3)	−0.0027 (3)
S6	0.0215 (4)	0.0176 (5)	0.0217 (4)	0.0032 (4)	0.0068 (3)	0.0011 (3)
S7	0.0207 (4)	0.0190 (5)	0.0268 (5)	−0.0040 (4)	0.0080 (4)	−0.0019 (4)
S8	0.0178 (4)	0.0241 (5)	0.0214 (4)	−0.0039 (4)	0.0061 (3)	−0.0008 (4)
S9	0.0290 (5)	0.0171 (5)	0.0311 (5)	−0.0020 (4)	0.0084 (4)	−0.0025 (4)
S10	0.0249 (5)	0.0436 (7)	0.0167 (4)	−0.0009 (5)	0.0050 (4)	0.0002 (4)
S11	0.0157 (4)	0.0180 (5)	0.0269 (5)	−0.0002 (3)	0.0061 (4)	−0.0043 (4)
Cs1	0.03135 (14)	0.03026 (16)	0.02281 (12)	0.00705 (11)	0.00489 (10)	0.00018 (10)
Cs2	0.03321 (16)	0.0432 (2)	0.02932 (14)	0.00985 (13)	−0.00126 (12)	−0.00817 (13)
Cs3	0.03249 (16)	0.03121 (18)	0.03879 (17)	−0.00575 (12)	0.00367 (13)	0.00659 (13)

Geometric parameters (Å, º)

Ta1—S1	2.2156 (13)	S8—Cs3^vi	3.4459 (11)
Ta1—S4	2.4342 (12)	S8—Cs3^iii	3.6939 (12)
Ta1—S2	2.4446 (13)	S9—Cs1^vi	3.5883 (13)
Ta1—S5	2.4499 (10)	S9—Cs2^vii	3.6671 (12)
Ta1—S3	2.4531 (12)	S9—Cs3^vi	3.8414 (12)
Ta1—S6	2.5445 (11)	S10—Cs3^iii	3.4621 (13)
Ta1—S8	2.9306 (11)	S10—Cs2^ii	3.5543 (15)
Ta1—Cs3	4.4369 (5)	S10—Cs1^iv	3.5610 (12)
Ta1—Cs1^i	4.4412 (6)	S11—S11^viii	2.081 (2)
Ta2—S10	2.2098 (11)	S11—Cs2^i	3.4128 (11)
Ta2—S9	2.4422 (12)	S11—Cs1^iv	3.5011 (12)
Ta2—S8	2.4428 (10)	S11—Cs1^vi	3.8337 (12)
Ta2—S7	2.4784 (11)	Cs1—S11^iv	3.5011 (11)
Ta2—S11	2.4869 (10)	Cs1—S5^ix	3.5306 (12)
Ta2—S6	2.5007 (11)	Cs1—S4^x	3.5414 (13)
Ta2—S5	2.8706 (10)	Cs1—S10^iv	3.5610 (12)
Ta2—Cs2^ii	4.4663 (5)	Cs1—S5^x	3.5766 (11)
Ta2—Cs3^iii	4.5251 (6)	Cs1—S9^ix	3.5883 (13)
Ta2—Cs1^iv	4.5363 (5)	Cs1—S4^ix	3.7207 (13)
S1—Cs2	3.5596 (12)	Cs1—S1^x	3.7602 (15)
S1—Cs3	3.6695 (14)	Cs1—S11^ix	3.8337 (12)
S1—Cs1^i	3.7602 (14)	Cs1—Ta1^x	4.4412 (6)
S1—Cs1	3.8991 (16)	Cs2—S11^x	3.4128 (11)
S2—S3	2.091 (2)	Cs2—S2^xi	3.5293 (15)
S2—Cs2^v	3.5293 (15)	Cs2—S10^xii	3.5543 (15)
S2—Cs3^vi	3.6661 (18)	Cs2—S9^xiii	3.6671 (12)
S2—Cs3^v	3.7252 (15)	Cs2—S7^xii	3.6930 (12)
S3—Cs3	3.5157 (15)	Cs2—S6^xii	3.6954 (11)
S3—Cs2^v	3.7656 (13)	Cs2—S3^xi	3.7656 (13)
S4—S5	2.0921 (16)	Cs2—S7^x	3.9871 (12)
S4—Cs1^i	3.5414 (13)	Cs2—S4^ix	4.0355 (12)
S4—Cs1^vi	3.7207 (13)	Cs2—Ta2^xii	4.4663 (5)
S4—Cs3^vi	3.7555 (13)	Cs2—Cs3	4.8487 (7)
S4—Cs2^vi	4.0355 (12)	Cs3—S8^ix	3.4459 (11)
S5—Cs1^vi	3.5306 (12)	Cs3—S10^iii	3.4621 (13)
S5—Cs1^i	3.5766 (11)	Cs3—S2^ix	3.6661 (18)
S6—S7	2.0844 (15)	Cs3—S8^iii	3.6939 (12)
S6—Cs2^ii	3.6953 (11)	Cs3—S2^xi	3.7252 (15)
S7—Cs1	3.5961 (12)	Cs3—S4^ix	3.7555 (13)
S7—Cs2^ii	3.6930 (12)	Cs3—S9^ix	3.8414 (12)
S7—Cs2^i	3.9871 (12)	Cs3—Ta2^iii	4.5251 (6)
S8—S9	2.0927 (17)
S1—Ta1—S4	107.39 (5)	S5^ix—Cs1—S5^x	107.01 (2)
S1—Ta1—S2	103.53 (5)	S4^x—Cs1—S5^x	34.18 (3)
S4—Ta1—S2	89.61 (5)	S10^iv—Cs1—S5^x	94.72 (3)
S1—Ta1—S5	100.69 (4)	S11^iv—Cs1—S9^ix	56.42 (3)
S4—Ta1—S5	50.72 (4)	S5^ix—Cs1—S9^ix	58.63 (3)
S2—Ta1—S5	138.37 (5)	S4^x—Cs1—S9^ix	167.47 (3)
S1—Ta1—S3	106.16 (5)	S10^iv—Cs1—S9^ix	117.68 (3)
S4—Ta1—S3	132.76 (5)	S5^x—Cs1—S9^ix	147.59 (3)
S2—Ta1—S3	50.54 (5)	S11^iv—Cs1—S7	62.04 (3)
S5—Ta1—S3	147.66 (4)	S5^ix—Cs1—S7	131.06 (3)
S1—Ta1—S6	96.70 (5)	S4^x—Cs1—S7	95.94 (3)
S4—Ta1—S6	129.35 (4)	S10^iv—Cs1—S7	79.13 (3)
S2—Ta1—S6	127.50 (4)	S5^x—Cs1—S7	117.35 (3)
S5—Ta1—S6	81.84 (4)	S9^ix—Cs1—S7	72.70 (3)
S3—Ta1—S6	77.48 (4)	S11^iv—Cs1—S4^ix	110.55 (3)
S1—Ta1—S8	168.85 (4)	S5^ix—Cs1—S4^ix	33.41 (2)
S4—Ta1—S8	81.96 (4)	S4^x—Cs1—S4^ix	123.641 (18)
S2—Ta1—S8	82.19 (4)	S10^iv—Cs1—S4^ix	149.81 (3)
S5—Ta1—S8	80.34 (3)	S5^x—Cs1—S4^ix	89.68 (3)
S3—Ta1—S8	69.87 (4)	S9^ix—Cs1—S4^ix	62.28 (3)
S6—Ta1—S8	72.38 (3)	S7—Cs1—S4^ix	124.75 (3)
S1—Ta1—Cs3	55.52 (4)	S11^iv—Cs1—S1^x	107.25 (3)
S4—Ta1—Cs3	155.00 (3)	S5^ix—Cs1—S1^x	75.27 (3)
S2—Ta1—Cs3	78.58 (4)	S4^x—Cs1—S1^x	61.71 (3)
S5—Ta1—Cs3	142.69 (3)	S10^iv—Cs1—S1^x	68.29 (3)
S3—Ta1—Cs3	52.19 (3)	S5^x—Cs1—S1^x	58.62 (3)
S6—Ta1—Cs3	74.16 (2)	S9^ix—Cs1—S1^x	130.80 (3)
S8—Ta1—Cs3	117.52 (2)	S7—Cs1—S1^x	146.10 (3)
S1—Ta1—Cs1^i	57.78 (4)	S4^ix—Cs1—S1^x	89.08 (3)
S4—Ta1—Cs1^i	52.68 (3)	S11^iv—Cs1—S11^ix	32.57 (3)
S2—Ta1—Cs1^i	115.97 (4)	S5^ix—Cs1—S11^ix	55.71 (2)
S5—Ta1—Cs1^i	53.53 (2)	S4^x—Cs1—S11^ix	132.53 (3)
S3—Ta1—Cs1^i	158.79 (3)	S10^iv—Cs1—S11^ix	72.82 (3)
S6—Ta1—Cs1^i	115.85 (3)	S5^x—Cs1—S11^ix	144.31 (3)
S8—Ta1—Cs1^i	128.56 (2)	S9^ix—Cs1—S11^ix	55.35 (2)
Cs3—Ta1—Cs1^i	113.273 (8)	S7—Cs1—S11^ix	93.53 (3)
S10—Ta2—S9	105.14 (5)	S4^ix—Cs1—S11^ix	86.34 (2)
S10—Ta2—S8	102.58 (4)	S1^x—Cs1—S11^ix	85.85 (3)
S9—Ta2—S8	50.73 (4)	S11^iv—Cs1—S1	124.89 (3)
S10—Ta2—S7	103.85 (5)	S5^ix—Cs1—S1	103.43 (3)
S9—Ta2—S7	150.17 (4)	S4^x—Cs1—S1	89.56 (3)
S8—Ta2—S7	128.01 (4)	S10^iv—Cs1—S1	138.63 (3)
S10—Ta2—S11	99.87 (4)	S5^x—Cs1—S1	73.03 (3)
S9—Ta2—S11	88.96 (4)	S9^ix—Cs1—S1	82.10 (3)
S8—Ta2—S11	137.70 (4)	S7—Cs1—S1	72.69 (3)
S7—Ta2—S11	79.28 (4)	S4^ix—Cs1—S1	71.04 (3)
S10—Ta2—S6	100.57 (4)	S1^x—Cs1—S1	127.748 (18)
S9—Ta2—S6	129.82 (4)	S11^ix—Cs1—S1	137.43 (3)
S8—Ta2—S6	82.13 (4)	S11^iv—Cs1—Ta1^x	125.47 (2)
S7—Ta2—S6	49.49 (4)	S5^ix—Cs1—Ta1^x	100.538 (18)
S11—Ta2—S6	127.97 (4)	S4^x—Cs1—Ta1^x	33.14 (2)
S10—Ta2—S5	173.29 (4)	S10^iv—Cs1—Ta1^x	68.58 (2)
S9—Ta2—S5	81.57 (4)	S5^x—Cs1—Ta1^x	33.426 (17)
S8—Ta2—S5	81.69 (3)	S9^ix—Cs1—Ta1^x	159.10 (2)
S7—Ta2—S5	69.48 (3)	S7—Cs1—Ta1^x	127.81 (2)
S11—Ta2—S5	79.86 (3)	S4^ix—Cs1—Ta1^x	101.79 (2)
S6—Ta2—S5	74.71 (3)	S1^x—Cs1—Ta1^x	29.90 (2)
S10—Ta2—Cs2^ii	51.83 (4)	S11^ix—Cs1—Ta1^x	113.388 (18)
S9—Ta2—Cs2^ii	153.71 (3)	S1—Cs1—Ta1^x	106.43 (2)
S8—Ta2—Cs2^ii	116.01 (3)	S11^x—Cs2—S2^xi	142.06 (3)
S7—Ta2—Cs2^ii	55.77 (3)	S11^x—Cs2—S10^xii	118.55 (3)
S11—Ta2—Cs2^ii	106.08 (3)	S2^xi—Cs2—S10^xii	90.41 (3)
S6—Ta2—Cs2^ii	55.83 (2)	S11^x—Cs2—S1	95.74 (3)
S5—Ta2—Cs2^ii	121.68 (2)	S2^xi—Cs2—S1	81.72 (3)
S10—Ta2—Cs3^iii	48.03 (3)	S10^xii—Cs2—S1	128.99 (3)
S9—Ta2—Cs3^iii	76.58 (3)	S11^x—Cs2—S9^xiii	56.38 (3)
S8—Ta2—Cs3^iii	54.63 (3)	S2^xi—Cs2—S9^xiii	88.79 (3)
S7—Ta2—Cs3^iii	129.76 (3)	S10^xii—Cs2—S9^xiii	119.98 (3)
S11—Ta2—Cs3^iii	136.85 (3)	S1—Cs2—S9^xiii	110.20 (3)
S6—Ta2—Cs3^iii	90.49 (3)	S11^x—Cs2—S7^xii	61.83 (3)
S5—Ta2—Cs3^iii	135.64 (2)	S2^xi—Cs2—S7^xii	124.64 (3)
Cs2^ii—Ta2—Cs3^iii	77.770 (8)	S10^xii—Cs2—S7^xii	61.26 (3)
S10—Ta2—Cs1^iv	50.40 (3)	S1—Cs2—S7^xii	153.39 (3)
S9—Ta2—Cs1^iv	106.70 (3)	S9^xiii—Cs2—S7^xii	70.70 (3)
S8—Ta2—Cs1^iv	143.20 (3)	S11^x—Cs2—S6^xii	83.22 (3)
S7—Ta2—Cs1^iv	86.58 (3)	S2^xi—Cs2—S6^xii	92.25 (3)
S11—Ta2—Cs1^iv	49.99 (3)	S10^xii—Cs2—S6^xii	60.03 (2)
S6—Ta2—Cs1^iv	122.82 (2)	S1—Cs2—S6^xii	168.86 (3)
S5—Ta2—Cs1^iv	128.06 (2)	S9^xiii—Cs2—S6^xii	60.05 (3)
Cs2^ii—Ta2—Cs1^iv	70.055 (8)	S7^xii—Cs2—S6^xii	32.77 (2)
Cs3^iii—Ta2—Cs1^iv	95.293 (10)	S11^x—Cs2—S3^xi	131.71 (3)
Ta1—S1—Cs2	154.94 (6)	S2^xi—Cs2—S3^xi	33.11 (3)
Ta1—S1—Cs3	94.63 (4)	S10^xii—Cs2—S3^xi	70.29 (3)
Cs2—S1—Cs3	84.23 (3)	S1—Cs2—S3^xi	114.83 (3)
Ta1—S1—Cs1^i	92.33 (4)	S9^xiii—Cs2—S3^xi	77.64 (3)
Cs2—S1—Cs1^i	88.64 (3)	S7^xii—Cs2—S3^xi	91.58 (3)
Cs3—S1—Cs1^i	172.78 (4)	S6^xii—Cs2—S3^xi	59.59 (3)
Ta1—S1—Cs1	109.64 (5)	S11^x—Cs2—S7^x	49.95 (2)
Cs2—S1—Cs1	95.42 (3)	S2^xi—Cs2—S7^x	164.43 (3)
Cs3—S1—Cs1	92.27 (3)	S10^xii—Cs2—S7^x	74.14 (3)
Cs1^i—S1—Cs1	87.22 (3)	S1—Cs2—S7^x	109.35 (3)
S3—S2—Ta1	64.94 (5)	S9^xiii—Cs2—S7^x	97.17 (3)
S3—S2—Cs2^v	79.67 (6)	S7^xii—Cs2—S7^x	45.84 (3)
Ta1—S2—Cs2^v	144.59 (6)	S6^xii—Cs2—S7^x	78.49 (2)
S3—S2—Cs3^vi	111.99 (7)	S3^xi—Cs2—S7^x	134.54 (3)
Ta1—S2—Cs3^vi	97.00 (4)	S11^x—Cs2—S4^ix	124.19 (3)
Cs2^v—S2—Cs3^vi	95.08 (4)	S2^xi—Cs2—S4^ix	90.98 (3)
S3—S2—Cs3^v	135.83 (7)	S10^xii—Cs2—S4^ix	58.72 (3)
Ta1—S2—Cs3^v	122.22 (6)	S1—Cs2—S4^ix	71.04 (3)
Cs2^v—S2—Cs3^v	83.84 (3)	S9^xiii—Cs2—S4^ix	178.69 (3)
Cs3^vi—S2—Cs3^v	110.06 (4)	S7^xii—Cs2—S4^ix	108.41 (3)
S2—S3—Ta1	64.52 (5)	S6^xii—Cs2—S4^ix	118.67 (3)
S2—S3—Cs3	108.39 (7)	S3^xi—Cs2—S4^ix	101.49 (3)
Ta1—S3—Cs3	94.35 (4)	S7^x—Cs2—S4^ix	82.73 (3)
S2—S3—Cs2^v	67.23 (5)	S11^x—Cs2—Ta2^xii	95.07 (2)
Ta1—S3—Cs2^v	131.73 (5)	S2^xi—Cs2—Ta2^xii	101.98 (3)
Cs3—S3—Cs2^v	101.59 (3)	S10^xii—Cs2—Ta2^xii	29.261 (18)
S5—S4—Ta1	65.03 (4)	S1—Cs2—Ta2^xii	156.57 (3)
S5—S4—Cs1^i	73.83 (4)	S9^xiii—Cs2—Ta2^xii	93.08 (2)
Ta1—S4—Cs1^i	94.18 (4)	S7^xii—Cs2—Ta2^xii	33.702 (17)
S5—S4—Cs1^vi	68.30 (4)	S6^xii—Cs2—Ta2^xii	34.049 (17)
Ta1—S4—Cs1^vi	128.24 (4)	S3^xi—Cs2—Ta2^xii	71.68 (2)
Cs1^i—S4—Cs1^vi	93.34 (3)	S7^x—Cs2—Ta2^xii	63.468 (17)
S5—S4—Cs3^vi	124.89 (5)	S4^ix—Cs2—Ta2^xii	85.70 (2)
Ta1—S4—Cs3^vi	94.93 (4)	S11^x—Cs2—Cs3	144.39 (2)
Cs1^i—S4—Cs3^vi	161.27 (3)	S2^xi—Cs2—Cs3	49.80 (2)
Cs1^vi—S4—Cs3^vi	93.81 (3)	S10^xii—Cs2—Cs3	88.58 (2)
S5—S4—Cs2^vi	149.22 (6)	S1—Cs2—Cs3	48.85 (2)
Ta1—S4—Cs2^vi	140.91 (4)	S9^xiii—Cs2—Cs3	131.46 (2)
Cs1^i—S4—Cs2^vi	85.74 (2)	S7^xii—Cs2—Cs3	149.83 (2)
Cs1^vi—S4—Cs2^vi	90.70 (3)	S6^xii—Cs2—Cs3	132.17 (2)
Cs3^vi—S4—Cs2^vi	76.88 (2)	S3^xi—Cs2—Cs3	76.91 (2)
S4—S5—Ta1	64.25 (4)	S7^x—Cs2—Cs3	129.72 (2)
S4—S5—Ta2	116.95 (5)	S4^ix—Cs2—Cs3	48.967 (19)
Ta1—S5—Ta2	84.13 (3)	Ta2^xii—Cs2—Cs3	116.632 (10)
S4—S5—Cs1^vi	78.29 (5)	S8^ix—Cs3—S10^iii	119.78 (3)
Ta1—S5—Cs1^vi	136.34 (4)	S8^ix—Cs3—S3	119.54 (3)
Ta2—S5—Cs1^vi	94.25 (3)	S10^iii—Cs3—S3	74.37 (3)
S4—S5—Cs1^i	71.99 (4)	S8^ix—Cs3—S2^ix	59.83 (3)
Ta1—S5—Cs1^i	93.04 (3)	S10^iii—Cs3—S2^ix	99.65 (3)
Ta2—S5—Cs1^i	167.66 (4)	S3—Cs3—S2^ix	172.91 (3)
Cs1^vi—S5—Cs1^i	96.05 (3)	S8^ix—Cs3—S1	111.16 (3)
S7—S6—Ta2	64.69 (4)	S10^iii—Cs3—S1	124.75 (4)
S7—S6—Ta1	110.83 (5)	S3—Cs3—S1	62.60 (3)
Ta2—S6—Ta1	90.35 (4)	S2^ix—Cs3—S1	124.48 (3)
S7—S6—Cs2^ii	73.55 (4)	S8^ix—Cs3—S8^iii	65.42 (3)
Ta2—S6—Cs2^ii	90.12 (3)	S10^iii—Cs3—S8^iii	60.93 (3)
Ta1—S6—Cs2^ii	175.30 (4)	S3—Cs3—S8^iii	78.64 (3)
S6—S7—Ta2	65.81 (4)	S2^ix—Cs3—S8^iii	95.19 (3)
S6—S7—Cs1	93.46 (5)	S8^ix—Cs3—S2^xi	142.82 (3)
Ta2—S7—Cs1	151.86 (4)	S10^iii—Cs3—S2^xi	74.75 (3)
S6—S7—Cs2^ii	73.68 (4)	S3—Cs3—S2^xi	96.89 (4)
Ta2—S7—Cs2^ii	90.52 (3)	S2^ix—Cs3—S2^xi	84.97 (3)
Cs1—S7—Cs2^ii	102.07 (3)	S1—Cs3—S2^xi	77.68 (3)
S6—S7—Cs2^i	151.71 (5)	S8^iii—Cs3—S2^xi	135.11 (3)
Ta2—S7—Cs2^i	103.47 (4)	S8^ix—Cs3—S4^ix	58.67 (3)
Cs1—S7—Cs2^i	85.75 (2)	S10^iii—Cs3—S4^ix	153.28 (3)
Cs2^ii—S7—Cs2^i	134.16 (3)	S3—Cs3—S4^ix	131.34 (3)
S9—S8—Ta2	64.62 (4)	S2^ix—Cs3—S4^ix	55.18 (3)
S9—S8—Ta1	115.17 (5)	S1—Cs3—S4^ix	73.24 (3)
Ta2—S8—Ta1	82.97 (3)	S8^iii—Cs3—S4^ix	124.04 (3)
S9—S8—Cs3^vi	84.04 (5)	S2^xi—Cs3—S4^ix	92.56 (3)
Ta2—S8—Cs3^vi	142.55 (4)	S8^ix—Cs3—S9^ix	32.81 (3)
Ta1—S8—Cs3^vi	93.23 (3)	S10^iii—Cs3—S9^ix	135.76 (3)
S9—S8—Cs3^iii	102.28 (5)	S3—Cs3—S9^ix	93.46 (3)
Ta2—S8—Cs3^iii	92.74 (3)	S2^ix—Cs3—S9^ix	88.26 (3)
Ta1—S8—Cs3^iii	135.49 (4)	S1—Cs3—S9^ix	81.87 (3)
Cs3^vi—S8—Cs3^iii	114.58 (3)	S8^iii—Cs3—S9^ix	75.09 (3)
S8—S9—Ta2	64.65 (4)	S2^xi—Cs3—S9^ix	149.49 (3)
S8—S9—Cs1^vi	127.13 (6)	S4^ix—Cs3—S9^ix	59.70 (3)
Ta2—S9—Cs1^vi	101.07 (4)	S8^ix—Cs3—Ta1	114.80 (2)
S8—S9—Cs2^vii	130.09 (6)	S10^iii—Cs3—Ta1	104.45 (3)
Ta2—S9—Cs2^vii	107.71 (4)	S3—Cs3—Ta1	33.46 (2)
Cs1^vi—S9—Cs2^vii	102.73 (3)	S2^ix—Cs3—Ta1	153.58 (3)
S8—S9—Cs3^vi	63.15 (4)	S1—Cs3—Ta1	29.85 (2)
Ta2—S9—Cs3^vi	123.98 (4)	S8^iii—Cs3—Ta1	105.84 (2)
Cs1^vi—S9—Cs3^vi	94.52 (3)	S2^xi—Cs3—Ta1	90.99 (3)
Cs2^vii—S9—Cs3^vi	120.67 (3)	S4^ix—Cs3—Ta1	99.09 (2)
Ta2—S10—Cs3^iii	103.64 (4)	S9^ix—Cs3—Ta1	82.06 (2)
Ta2—S10—Cs2^ii	98.91 (4)	S8^ix—Cs3—Ta2^iii	95.11 (2)
Cs3^iii—S10—Cs2^ii	107.11 (4)	S10^iii—Cs3—Ta2^iii	28.331 (19)
Ta2—S10—Cs1^iv	101.04 (4)	S3—Cs3—Ta2^iii	73.04 (2)
Cs3^iii—S10—Cs1^iv	144.91 (4)	S2^ix—Cs3—Ta2^iii	99.88 (2)
Cs2^ii—S10—Cs1^iv	93.15 (3)	S1—Cs3—Ta2^iii	135.23 (2)
S11^viii—S11—Ta2	109.53 (7)	S8^iii—Cs3—Ta2^iii	32.631 (17)
S11^viii—S11—Cs2^i	124.51 (7)	S2^xi—Cs3—Ta2^iii	102.98 (2)
Ta2—S11—Cs2^i	121.27 (4)	S4^ix—Cs3—Ta2^iii	149.63 (2)
S11^viii—S11—Cs1^iv	82.54 (6)	S9^ix—Cs3—Ta2^iii	107.49 (2)
Ta2—S11—Cs1^iv	97.04 (3)	Ta1—Cs3—Ta2^iii	106.461 (9)
Cs2^i—S11—Cs1^iv	110.11 (3)	S8^ix—Cs3—Cs2	112.76 (2)
S11^viii—S11—Cs1^vi	64.89 (6)	S10^iii—Cs3—Cs2	120.70 (2)
Ta2—S11—Cs1^vi	93.98 (3)	S3—Cs3—Cs2	102.47 (2)
Cs2^i—S11—Cs1^vi	89.63 (3)	S2^ix—Cs3—Cs2	83.79 (3)
Cs1^iv—S11—Cs1^vi	147.43 (3)	S1—Cs3—Cs2	46.92 (2)
S11^iv—Cs1—S5^ix	85.55 (3)	S8^iii—Cs3—Cs2	178.18 (2)
S11^iv—Cs1—S4^x	123.34 (3)	S2^xi—Cs3—Cs2	46.36 (2)
S5^ix—Cs1—S4^x	133.00 (3)	S4^ix—Cs3—Cs2	54.151 (19)
S11^iv—Cs1—S10^iv	61.27 (3)	S9^ix—Cs3—Cs2	103.35 (2)
S5^ix—Cs1—S10^iv	117.93 (3)	Ta1—Cs3—Cs2	74.734 (8)
S4^x—Cs1—S10^iv	63.64 (3)	Ta2^iii—Cs3—Cs2	149.017 (11)
S11^iv—Cs1—S5^x	155.97 (3)

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