Structure of caesium disulfate at 120 and 273 K

Ståhl, K.; Berg, R.W.; Eriksen, K.M.; Fehrmann, R.

doi:10.1107/S0108768109029334

Structure of caesium disulfate at 120 and 273 K

K. Ståhl, R. W. Berg, K. M. Eriksen and R. Fehrmann

The crystal structures of Cs₂S₂O₇ at 120 and 273 K have been determined from X-ray single-crystal data. Caesium disulfate represents a new structure type with a uniquely high number of independent formula units at 120 K: In one part caesium ions form a tube surrounding the disulfate ions, [Cs₈(S₂O₇)⁶⁺]_n; in the other part a disulfate double-sheet sandwiches a zigzagging caesium ion chain, [Cs₂(S₂O₇)^6-]_n. Caesium disulfate shows an isostructural order-disorder transition between 230 and 250 K, where two disulfate groups become partially disordered above 250 K. The Cs⁺-ion arrangement shows a remarkable similarity to the high-pressure Rb^IV metal structure.

Keywords: caesium disulfate; phase transition; catalyst; order-disorder.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768109029334/bp5020sup1.cif Contains datablocks csdisulfate120K, csdisulfate273K, global
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768109029334/bp5020csdisulfate120Ksup2.hkl Contains datablock csdisulfate120K
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768109029334/bp5020csdisulfate273Ksup3.hkl Contains datablock csdisulfate273K

Computing details top

For both compounds, data collection: SMART (Bruker, 1997-1999); cell refinement: SAINT-Plus (Bruker, 1997-1999); data reduction: SAINT-Plus (Bruker, 1997-1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS 6.1 (Eric Dowty, 2000); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures top

(csdisulfate120K) Dicaesium disulfate' top

Crystal data top

O₇S₂·2(Cs)	Z = 20
M_r = 441.96	F(000) = 3960
Triclinic, P1	D_x = 3.554 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 14.9411 (16) Å	Cell parameters from 8330 reflections
b = 16.0362 (17) Å	θ = 2.6–30.9°
c = 19.300 (2) Å	µ = 9.32 mm⁻¹
α = 85.025 (2)°	T = 120 K
β = 67.630 (2)°	Irregular, colorless
γ = 74.968 (2)°	0.11 × 0.10 × 0.06 mm
V = 4129.5 (8) Å³

Data collection top

Bruker SMART APEX diffractometer	23807 independent reflections
Radiation source: fine-focus sealed tube	19521 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.032
ω scan, frame data integration	θ_max = 31.0°, θ_min = 1.1°
Absorption correction: multi-scan SADABS (Sheldrick, 2002)	h = −21→21
T_min = 0.404, T_max = 0.572	k = −22→23
55593 measured reflections	l = −27→27

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F² > 2σ(F²)] = 0.051	Secondary atom site location: difference Fourier map
wR(F²) = 0.115	w = 1/[σ²(F_o²) + (0.0464P)² + 42.2935P] where P = (F_o² + 2F_c²)/3
S = 1.06	(Δ/σ)_max = 0.008
23807 reflections	Δρ_max = 10.58 e Å⁻³
991 parameters	Δρ_min = −5.20 e Å⁻³

Crystal data top

O₇S₂·2(Cs)	γ = 74.968 (2)°
M_r = 441.96	V = 4129.5 (8) Å³
Triclinic, P1	Z = 20
a = 14.9411 (16) Å	Mo Kα radiation
b = 16.0362 (17) Å	µ = 9.32 mm⁻¹
c = 19.300 (2) Å	T = 120 K
α = 85.025 (2)°	0.11 × 0.10 × 0.06 mm
β = 67.630 (2)°

Data collection top

Bruker SMART APEX diffractometer	23807 independent reflections
Absorption correction: multi-scan SADABS (Sheldrick, 2002)	19521 reflections with I > 2σ(I)
T_min = 0.404, T_max = 0.572	R_int = 0.032
55593 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.051	0 restraints
wR(F²) = 0.115	w = 1/[σ²(F_o²) + (0.0464P)² + 42.2935P] where P = (F_o² + 2F_c²)/3
S = 1.06	Δρ_max = 10.58 e Å⁻³
23807 reflections	Δρ_min = −5.20 e Å⁻³
991 parameters

Special details top

Experimental. Oxford Cryosystem liqiud nitrogen cryostream cooler

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 > 2σ(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 (Å²) top

	x	y	z	U_iso*/U_eq
Cs0	0.34001 (4)	0.46137 (3)	0.18696 (3)	0.02137 (11)
Cs1	0.83849 (3)	0.44684 (3)	0.17827 (3)	0.01447 (9)
Cs2	0.50770 (3)	0.14382 (3)	0.05815 (2)	0.01251 (9)
Cs3	0.00207 (4)	0.15475 (3)	0.06241 (3)	0.01489 (9)
Cs4	0.36951 (3)	0.05405 (3)	0.33934 (2)	0.01370 (9)
Cs5	0.87672 (4)	0.04009 (3)	0.34007 (3)	0.01632 (10)
Cs6	0.23858 (4)	0.35759 (3)	0.43050 (3)	0.01726 (10)
Cs7	0.73855 (4)	0.34203 (3)	0.45018 (3)	0.01680 (10)
Cs8	0.18628 (4)	0.35512 (3)	0.04869 (3)	0.01583 (9)
Cs9	0.68285 (4)	0.35288 (3)	0.04558 (3)	0.01575 (9)
Cs10	0.22792 (4)	0.02312 (3)	0.14834 (3)	0.01449 (9)
Cs11	0.72753 (4)	0.04218 (3)	0.15704 (3)	0.01566 (9)
Cs12	0.05465 (4)	0.14885 (3)	0.45196 (3)	0.01487 (9)
Cs13	0.54567 (4)	0.13857 (3)	0.44909 (3)	0.01771 (10)
Cs14	0.01320 (4)	0.46105 (3)	0.31203 (3)	0.01558 (10)
Cs15	0.53013 (4)	0.49490 (3)	0.33854 (3)	0.01655 (10)
Cs16	0.34010 (4)	0.74564 (3)	0.16895 (3)	0.02322 (11)
Cs17	0.83980 (3)	0.73314 (3)	0.17808 (3)	0.01423 (9)
Cs18	0.50729 (4)	0.76844 (3)	0.31632 (3)	0.02045 (11)
Cs19	0.01883 (4)	0.74694 (3)	0.33116 (3)	0.02177 (11)
S01	0.70926 (14)	0.26248 (12)	0.25799 (11)	0.0146 (4)
S02	0.52183 (14)	0.25044 (12)	0.24864 (10)	0.0126 (3)
O03	0.5903 (4)	0.3001 (4)	0.2703 (3)	0.0178 (11)
O04	0.7211 (5)	0.3301 (4)	0.2954 (4)	0.0287 (15)
O05	0.7177 (5)	0.1813 (5)	0.2930 (5)	0.046 (2)
O06	0.7629 (5)	0.2604 (5)	0.1780 (4)	0.0390 (19)
O07	0.4295 (5)	0.3148 (4)	0.2703 (4)	0.0317 (16)
O08	0.5208 (5)	0.1727 (4)	0.2922 (4)	0.0254 (13)
O09	0.5710 (5)	0.2318 (4)	0.1691 (3)	0.0241 (13)
S11	0.22455 (14)	0.23928 (12)	0.24640 (10)	0.0126 (3)
S12	0.02474 (14)	0.24042 (12)	0.24966 (10)	0.0126 (3)
O13	0.1436 (4)	0.1975 (3)	0.2309 (3)	0.0147 (11)
O14	0.1965 (4)	0.2392 (4)	0.3265 (3)	0.0247 (14)
O15	0.3158 (5)	0.1763 (4)	0.2073 (3)	0.0240 (13)
O16	0.2144 (5)	0.3242 (4)	0.2140 (4)	0.0266 (14)
O17	−0.0022 (5)	0.1678 (4)	0.2314 (4)	0.0255 (13)
O18	−0.0183 (4)	0.2650 (4)	0.3279 (3)	0.0215 (12)
O19	0.0204 (5)	0.3135 (4)	0.2002 (3)	0.0230 (13)
S21	0.55009 (16)	0.59462 (14)	0.02798 (11)	0.0190 (4)
S22	0.61510 (16)	0.60467 (14)	0.14958 (11)	0.0207 (4)
O23	0.5932 (5)	0.6442 (4)	0.0738 (3)	0.0244 (13)
O24	0.5069 (6)	0.6633 (4)	−0.0088 (5)	0.0393 (18)
O25	0.4805 (6)	0.5533 (5)	0.0828 (4)	0.043 (2)
O26	0.6396 (5)	0.5369 (5)	−0.0220 (4)	0.0376 (17)
O27	0.6935 (6)	0.6425 (5)	0.1438 (4)	0.0373 (17)
O28	0.5212 (5)	0.6367 (4)	0.2102 (3)	0.0326 (16)
O29	0.6415 (5)	0.5112 (4)	0.1449 (4)	0.0296 (15)
S31	0.05181 (14)	0.58935 (11)	0.03177 (10)	0.0114 (3)
S32	0.12215 (14)	0.60884 (11)	0.14820 (10)	0.0113 (3)
O33	0.0907 (4)	0.6457 (3)	0.0765 (3)	0.0144 (11)
O34	0.0032 (4)	0.6562 (4)	−0.0060 (3)	0.0186 (12)
O35	0.1418 (4)	0.5337 (4)	−0.0173 (3)	0.0203 (12)
O36	−0.0148 (5)	0.5460 (4)	0.0887 (4)	0.0262 (14)
O37	0.1976 (5)	0.6524 (4)	0.1396 (4)	0.0295 (15)
O38	0.1542 (5)	0.5165 (4)	0.1409 (3)	0.0238 (13)
O39	0.0315 (5)	0.6368 (4)	0.2127 (3)	0.0264 (14)
S41	0.75553 (14)	0.59587 (12)	0.35010 (10)	0.0154 (4)
S42	0.57636 (14)	0.61002 (12)	0.48340 (10)	0.0130 (3)
O43	0.6849 (4)	0.6317 (3)	0.4352 (3)	0.0139 (10)
O44	0.8378 (5)	0.6328 (4)	0.3358 (4)	0.0281 (14)
O45	0.6972 (5)	0.6285 (4)	0.3046 (3)	0.0281 (15)
O46	0.7805 (4)	0.5024 (4)	0.3529 (3)	0.0207 (12)
O47	0.5962 (4)	0.5172 (4)	0.4855 (3)	0.0201 (12)
O48	0.5103 (4)	0.6504 (4)	0.4452 (4)	0.0269 (14)
O49	0.5523 (5)	0.6508 (4)	0.5544 (3)	0.0244 (13)
S51	0.26992 (14)	0.61339 (12)	0.35475 (10)	0.0133 (3)
S52	0.08385 (14)	0.58901 (12)	0.46718 (10)	0.0122 (3)
O53	0.1653 (4)	0.6480 (3)	0.4267 (3)	0.0139 (10)
O54	0.2410 (5)	0.6334 (4)	0.2910 (3)	0.0263 (14)
O55	0.3040 (4)	0.5222 (3)	0.3648 (3)	0.0188 (12)
O56	0.3314 (5)	0.6649 (4)	0.3633 (4)	0.0273 (14)
O57	0.1212 (5)	0.5372 (4)	0.5196 (3)	0.0232 (13)
O58	0.0853 (4)	0.5409 (4)	0.4069 (3)	0.0213 (12)
O59	−0.0065 (4)	0.6558 (4)	0.5002 (3)	0.0219 (13)
S61	0.17258 (13)	0.87876 (12)	0.04233 (10)	0.0121 (3)
S62	−0.02270 (14)	0.91059 (12)	0.15882 (10)	0.0127 (3)
O63	0.0972 (4)	0.8645 (3)	0.1275 (3)	0.0137 (10)
O64	0.1624 (4)	0.8210 (4)	−0.0058 (3)	0.0225 (13)
O65	0.1416 (4)	0.9691 (4)	0.0274 (3)	0.0232 (13)
O66	0.2675 (4)	0.8532 (4)	0.0516 (3)	0.0178 (11)
O67	−0.0571 (4)	0.8654 (4)	0.2288 (3)	0.0185 (12)
O68	−0.0321 (5)	1.0009 (4)	0.1684 (3)	0.0263 (14)
O69	−0.0594 (4)	0.8935 (4)	0.1039 (3)	0.0244 (13)
S71	0.68873 (14)	0.87323 (12)	0.03883 (10)	0.0121 (3)
S72	0.49294 (14)	0.93120 (11)	0.15009 (10)	0.0112 (3)
O73	0.5982 (4)	0.8578 (3)	0.1162 (3)	0.0153 (11)
O74	0.6772 (4)	0.9653 (4)	0.0320 (3)	0.0195 (12)
O75	0.7755 (4)	0.8258 (4)	0.0536 (3)	0.0250 (14)
O76	0.6755 (4)	0.8347 (4)	−0.0207 (3)	0.0207 (12)
O77	0.4314 (4)	0.8843 (4)	0.2080 (3)	0.0234 (13)
O78	0.5166 (4)	1.0000 (4)	0.1781 (3)	0.0178 (11)
O79	0.4581 (4)	0.9560 (4)	0.0889 (3)	0.0174 (11)
S81	0.64960 (14)	0.92237 (12)	0.33870 (10)	0.0117 (3)
S82	0.72438 (13)	0.87755 (12)	0.45725 (10)	0.0117 (3)
O83	0.7047 (5)	0.8520 (4)	0.3851 (4)	0.0258 (14)
O84	0.5457 (4)	0.9445 (4)	0.3864 (3)	0.0264 (14)
O85	0.6968 (5)	0.9932 (4)	0.3235 (3)	0.0214 (12)
O86	0.6715 (5)	0.8726 (4)	0.2727 (3)	0.0213 (12)
O87	0.6918 (7)	0.8140 (5)	0.5108 (4)	0.044 (2)
O88	0.6654 (5)	0.9635 (4)	0.4800 (4)	0.0281 (15)
O89	0.8302 (5)	0.8674 (5)	0.4294 (4)	0.044 (2)
S91	0.15010 (15)	0.92896 (12)	0.34080 (10)	0.0149 (4)
S92	0.22643 (14)	0.88789 (11)	0.45868 (10)	0.0120 (3)
O93	0.2298 (4)	0.8693 (3)	0.3748 (3)	0.0183 (12)
O94	0.1781 (5)	1.0090 (4)	0.3214 (3)	0.0205 (12)
O95	0.0531 (5)	0.9359 (5)	0.3982 (4)	0.0353 (17)
O96	0.1709 (6)	0.8771 (4)	0.2757 (4)	0.0306 (15)
O97	0.1914 (5)	0.9794 (4)	0.4697 (3)	0.0204 (12)
O98	0.1601 (5)	0.8397 (4)	0.5102 (3)	0.0220 (13)
O99	0.3294 (4)	0.8525 (4)	0.4498 (4)	0.0285 (15)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cs0	0.0217 (3)	0.0234 (2)	0.0190 (2)	−0.0038 (2)	−0.0097 (2)	0.00476 (19)
Cs1	0.0124 (2)	0.0184 (2)	0.0133 (2)	−0.00467 (17)	−0.00571 (17)	0.00377 (17)
Cs2	0.0130 (2)	0.0124 (2)	0.0135 (2)	−0.00395 (16)	−0.00635 (17)	0.00226 (16)
Cs3	0.0158 (2)	0.0142 (2)	0.0165 (2)	−0.00404 (17)	−0.00862 (18)	0.00423 (17)
Cs4	0.0117 (2)	0.0174 (2)	0.0120 (2)	−0.00423 (17)	−0.00421 (17)	0.00126 (16)
Cs5	0.0152 (2)	0.0187 (2)	0.0143 (2)	−0.00147 (18)	−0.00630 (18)	−0.00059 (17)
Cs6	0.0160 (2)	0.0145 (2)	0.0240 (2)	−0.00437 (18)	−0.01030 (19)	0.00148 (18)
Cs7	0.0205 (2)	0.0135 (2)	0.0174 (2)	−0.00176 (18)	−0.01019 (19)	0.00242 (17)
Cs8	0.0176 (2)	0.0126 (2)	0.0164 (2)	−0.00355 (17)	−0.00534 (18)	0.00020 (17)
Cs9	0.0146 (2)	0.0174 (2)	0.0164 (2)	−0.00632 (18)	−0.00570 (18)	0.00181 (17)
Cs10	0.0178 (2)	0.0131 (2)	0.0113 (2)	−0.00218 (17)	−0.00513 (17)	0.00056 (16)
Cs11	0.0145 (2)	0.0193 (2)	0.0135 (2)	−0.00378 (18)	−0.00650 (17)	0.00342 (17)
Cs12	0.0145 (2)	0.0139 (2)	0.0137 (2)	−0.00232 (17)	−0.00377 (17)	0.00221 (16)
Cs13	0.0195 (2)	0.0161 (2)	0.0166 (2)	0.00063 (18)	−0.00913 (19)	0.00102 (17)
Cs14	0.0132 (2)	0.0169 (2)	0.0165 (2)	−0.00399 (17)	−0.00430 (18)	−0.00316 (17)
Cs15	0.0137 (2)	0.0169 (2)	0.0164 (2)	−0.00239 (18)	−0.00432 (18)	0.00311 (17)
Cs16	0.0277 (3)	0.0225 (2)	0.0285 (3)	−0.0124 (2)	−0.0184 (2)	0.0102 (2)
Cs17	0.0121 (2)	0.0152 (2)	0.0149 (2)	−0.00280 (17)	−0.00546 (17)	0.00310 (16)
Cs18	0.0173 (2)	0.0195 (2)	0.0243 (3)	−0.00445 (19)	−0.0092 (2)	0.00796 (19)
Cs19	0.0249 (3)	0.0196 (2)	0.0171 (2)	0.0056 (2)	−0.0107 (2)	−0.00088 (18)
S01	0.0129 (9)	0.0154 (8)	0.0177 (9)	−0.0049 (7)	−0.0070 (7)	−0.0002 (7)
S02	0.0129 (8)	0.0138 (8)	0.0131 (8)	−0.0035 (7)	−0.0074 (7)	0.0024 (6)
O03	0.015 (3)	0.019 (3)	0.021 (3)	−0.005 (2)	−0.007 (2)	0.000 (2)
O04	0.030 (4)	0.031 (3)	0.030 (3)	−0.017 (3)	−0.009 (3)	−0.007 (3)
O05	0.028 (4)	0.029 (4)	0.087 (6)	−0.015 (3)	−0.030 (4)	0.035 (4)
O06	0.019 (3)	0.069 (5)	0.027 (4)	−0.006 (3)	−0.007 (3)	−0.018 (4)
O07	0.022 (3)	0.030 (3)	0.047 (4)	0.005 (3)	−0.024 (3)	−0.005 (3)
O08	0.030 (3)	0.027 (3)	0.029 (3)	−0.014 (3)	−0.019 (3)	0.012 (3)
O09	0.025 (3)	0.038 (4)	0.014 (3)	−0.016 (3)	−0.006 (2)	−0.002 (3)
S11	0.0117 (8)	0.0125 (8)	0.0125 (8)	−0.0020 (7)	−0.0043 (7)	0.0010 (6)
S12	0.0142 (9)	0.0130 (8)	0.0135 (8)	−0.0047 (7)	−0.0079 (7)	0.0022 (6)
O13	0.017 (3)	0.012 (2)	0.016 (3)	−0.001 (2)	−0.007 (2)	−0.003 (2)
O14	0.018 (3)	0.044 (4)	0.016 (3)	−0.017 (3)	−0.003 (2)	−0.004 (3)
O15	0.021 (3)	0.025 (3)	0.023 (3)	−0.003 (3)	−0.006 (3)	−0.001 (2)
O16	0.024 (3)	0.018 (3)	0.040 (4)	−0.006 (3)	−0.015 (3)	0.010 (3)
O17	0.028 (3)	0.022 (3)	0.035 (4)	−0.010 (3)	−0.018 (3)	0.000 (3)
O18	0.020 (3)	0.027 (3)	0.017 (3)	−0.002 (2)	−0.008 (2)	−0.001 (2)
O19	0.023 (3)	0.019 (3)	0.026 (3)	−0.006 (2)	−0.010 (3)	0.012 (2)
S21	0.0184 (10)	0.0275 (10)	0.0166 (9)	−0.0111 (8)	−0.0096 (8)	0.0039 (8)
S22	0.0205 (10)	0.0263 (10)	0.0127 (9)	0.0024 (8)	−0.0085 (8)	0.0001 (8)
O23	0.035 (4)	0.027 (3)	0.021 (3)	−0.020 (3)	−0.014 (3)	0.009 (2)
O24	0.047 (5)	0.028 (4)	0.056 (5)	−0.010 (3)	−0.036 (4)	0.007 (3)
O25	0.050 (5)	0.059 (5)	0.034 (4)	−0.039 (4)	−0.016 (4)	0.012 (4)
O26	0.031 (4)	0.053 (5)	0.027 (4)	−0.002 (3)	−0.011 (3)	−0.012 (3)
O27	0.039 (4)	0.045 (4)	0.037 (4)	−0.008 (3)	−0.025 (3)	0.002 (3)
O28	0.030 (4)	0.032 (4)	0.018 (3)	0.012 (3)	−0.002 (3)	0.003 (3)
O29	0.027 (4)	0.032 (4)	0.031 (4)	0.000 (3)	−0.015 (3)	−0.007 (3)
S31	0.0132 (8)	0.0114 (8)	0.0122 (8)	−0.0038 (7)	−0.0073 (7)	0.0016 (6)
S32	0.0118 (8)	0.0121 (8)	0.0113 (8)	−0.0030 (7)	−0.0058 (7)	0.0009 (6)
O33	0.026 (3)	0.007 (2)	0.016 (3)	−0.007 (2)	−0.012 (2)	0.0053 (19)
O34	0.021 (3)	0.016 (3)	0.028 (3)	−0.003 (2)	−0.021 (3)	0.006 (2)
O35	0.022 (3)	0.024 (3)	0.011 (3)	0.005 (2)	−0.008 (2)	−0.005 (2)
O36	0.027 (3)	0.032 (3)	0.028 (3)	−0.023 (3)	−0.012 (3)	0.012 (3)
O37	0.033 (4)	0.039 (4)	0.035 (4)	−0.026 (3)	−0.025 (3)	0.012 (3)
O38	0.034 (4)	0.014 (3)	0.026 (3)	0.002 (2)	−0.018 (3)	−0.001 (2)
O39	0.020 (3)	0.037 (4)	0.018 (3)	−0.002 (3)	−0.006 (3)	−0.001 (3)
S41	0.0128 (9)	0.0165 (9)	0.0120 (8)	−0.0009 (7)	−0.0019 (7)	0.0036 (7)
S42	0.0126 (8)	0.0128 (8)	0.0123 (8)	−0.0041 (7)	−0.0032 (7)	0.0035 (6)
O43	0.013 (3)	0.017 (3)	0.013 (2)	−0.008 (2)	−0.003 (2)	−0.001 (2)
O44	0.017 (3)	0.023 (3)	0.037 (4)	−0.008 (3)	−0.002 (3)	0.003 (3)
O45	0.023 (3)	0.039 (4)	0.016 (3)	0.005 (3)	−0.010 (3)	0.006 (3)
O46	0.020 (3)	0.021 (3)	0.015 (3)	−0.001 (2)	−0.003 (2)	0.003 (2)
O47	0.018 (3)	0.016 (3)	0.023 (3)	−0.005 (2)	−0.004 (2)	0.000 (2)
O48	0.014 (3)	0.039 (4)	0.027 (3)	−0.005 (3)	−0.011 (3)	0.015 (3)
O49	0.021 (3)	0.026 (3)	0.020 (3)	−0.005 (3)	−0.001 (2)	−0.003 (2)
S51	0.0118 (8)	0.0130 (8)	0.0126 (8)	−0.0019 (7)	−0.0032 (7)	0.0030 (6)
S52	0.0111 (8)	0.0122 (8)	0.0143 (8)	−0.0050 (7)	−0.0047 (7)	0.0016 (6)
O53	0.012 (3)	0.016 (3)	0.013 (2)	−0.006 (2)	−0.001 (2)	0.000 (2)
O54	0.030 (4)	0.032 (3)	0.013 (3)	−0.003 (3)	−0.008 (3)	0.008 (2)
O55	0.016 (3)	0.014 (3)	0.024 (3)	−0.002 (2)	−0.007 (2)	0.008 (2)
O56	0.023 (3)	0.023 (3)	0.031 (3)	−0.014 (3)	0.001 (3)	−0.002 (3)
O57	0.021 (3)	0.029 (3)	0.020 (3)	−0.008 (3)	−0.009 (2)	0.011 (2)
O58	0.017 (3)	0.025 (3)	0.026 (3)	−0.009 (2)	−0.010 (3)	−0.002 (2)
O59	0.011 (3)	0.019 (3)	0.029 (3)	−0.001 (2)	−0.001 (2)	−0.003 (2)
S61	0.0087 (8)	0.0155 (8)	0.0121 (8)	−0.0020 (7)	−0.0048 (7)	0.0022 (6)
S62	0.0129 (8)	0.0122 (8)	0.0098 (8)	−0.0013 (7)	−0.0026 (7)	0.0027 (6)
O63	0.010 (2)	0.017 (3)	0.012 (2)	−0.002 (2)	−0.002 (2)	0.004 (2)
O64	0.013 (3)	0.032 (3)	0.021 (3)	0.000 (2)	−0.007 (2)	−0.007 (3)
O65	0.014 (3)	0.022 (3)	0.025 (3)	−0.001 (2)	−0.002 (2)	0.009 (2)
O66	0.006 (2)	0.023 (3)	0.021 (3)	0.000 (2)	−0.004 (2)	0.004 (2)
O67	0.015 (3)	0.019 (3)	0.018 (3)	−0.004 (2)	−0.003 (2)	0.005 (2)
O68	0.033 (4)	0.012 (3)	0.022 (3)	−0.004 (3)	0.001 (3)	−0.001 (2)
O69	0.015 (3)	0.036 (4)	0.022 (3)	−0.002 (3)	−0.009 (2)	−0.004 (3)
S71	0.0102 (8)	0.0144 (8)	0.0122 (8)	−0.0026 (7)	−0.0052 (7)	0.0016 (6)
S72	0.0118 (8)	0.0114 (8)	0.0108 (8)	−0.0038 (6)	−0.0045 (7)	0.0028 (6)
O73	0.012 (3)	0.014 (2)	0.014 (3)	−0.001 (2)	−0.002 (2)	0.005 (2)
O74	0.025 (3)	0.017 (3)	0.015 (3)	−0.010 (2)	−0.004 (2)	0.004 (2)
O75	0.011 (3)	0.039 (4)	0.022 (3)	0.002 (3)	−0.009 (2)	0.005 (3)
O76	0.020 (3)	0.022 (3)	0.020 (3)	0.000 (2)	−0.009 (2)	−0.007 (2)
O77	0.015 (3)	0.031 (3)	0.023 (3)	−0.011 (3)	−0.003 (2)	0.007 (3)
O78	0.021 (3)	0.020 (3)	0.013 (3)	−0.009 (2)	−0.004 (2)	0.001 (2)
O79	0.014 (3)	0.024 (3)	0.014 (3)	0.001 (2)	−0.008 (2)	0.000 (2)
S81	0.0109 (8)	0.0127 (8)	0.0115 (8)	−0.0014 (6)	−0.0051 (7)	0.0009 (6)
S82	0.0100 (8)	0.0131 (8)	0.0120 (8)	−0.0014 (6)	−0.0057 (7)	0.0028 (6)
O83	0.048 (4)	0.011 (3)	0.030 (3)	0.002 (3)	−0.033 (3)	−0.001 (2)
O84	0.012 (3)	0.042 (4)	0.023 (3)	−0.005 (3)	−0.003 (2)	−0.005 (3)
O85	0.027 (3)	0.021 (3)	0.018 (3)	−0.011 (3)	−0.008 (2)	0.004 (2)
O86	0.023 (3)	0.030 (3)	0.015 (3)	−0.006 (3)	−0.010 (2)	−0.004 (2)
O87	0.077 (6)	0.032 (4)	0.023 (3)	−0.023 (4)	−0.012 (4)	0.011 (3)
O88	0.041 (4)	0.022 (3)	0.028 (3)	0.006 (3)	−0.028 (3)	−0.005 (3)
O89	0.009 (3)	0.070 (5)	0.045 (4)	−0.005 (3)	0.003 (3)	−0.040 (4)
S91	0.0188 (9)	0.0176 (9)	0.0115 (8)	−0.0078 (7)	−0.0081 (7)	0.0051 (7)
S92	0.0111 (8)	0.0121 (8)	0.0135 (8)	−0.0019 (7)	−0.0062 (7)	0.0013 (6)
O93	0.027 (3)	0.014 (3)	0.016 (3)	0.002 (2)	−0.014 (2)	0.000 (2)
O94	0.033 (3)	0.017 (3)	0.014 (3)	−0.009 (2)	−0.010 (2)	0.005 (2)
O95	0.015 (3)	0.068 (5)	0.020 (3)	−0.013 (3)	−0.005 (3)	0.015 (3)
O96	0.050 (4)	0.029 (3)	0.024 (3)	−0.013 (3)	−0.023 (3)	0.000 (3)
O97	0.025 (3)	0.017 (3)	0.020 (3)	−0.004 (2)	−0.009 (2)	−0.001 (2)
O98	0.026 (3)	0.025 (3)	0.013 (3)	−0.010 (3)	−0.004 (2)	0.009 (2)
O99	0.015 (3)	0.032 (3)	0.043 (4)	0.005 (3)	−0.021 (3)	−0.007 (3)

Geometric parameters (Å, º) top

Cs0—O25	2.916 (7)	Cs14—O58	2.962 (6)
Cs0—O07	3.041 (7)	Cs14—O57^viii	3.101 (6)
Cs0—O26ⁱ	3.080 (7)	Cs14—O46^v	3.155 (6)
Cs0—O38	3.123 (6)	Cs14—O44^v	3.198 (6)
Cs0—O16	3.135 (6)	Cs14—O16	3.225 (6)
Cs0—O54	3.227 (6)	Cs14—O18	3.270 (6)
Cs0—O55	3.453 (6)	Cs14—O39	3.280 (7)
Cs0—O37	3.515 (7)	Cs14—O19	3.292 (6)
Cs0—O24ⁱ	3.727 (8)	Cs14—O38	3.362 (7)
Cs1—O36ⁱⁱ	2.961 (6)	Cs15—O55	3.136 (6)
Cs1—O35ⁱ	3.002 (5)	Cs15—O49^vi	3.156 (6)
Cs1—O04	3.106 (7)	Cs15—O47^vi	3.214 (6)
Cs1—O19ⁱⁱ	3.138 (6)	Cs15—O28	3.232 (6)
Cs1—O29	3.145 (7)	Cs15—O04	3.238 (7)
Cs1—O46	3.286 (6)	Cs15—O48	3.254 (7)
Cs1—O06	3.460 (8)	Cs15—O03	3.265 (6)
Cs1—O27	3.491 (7)	Cs15—O56	3.380 (7)
Cs1—O34ⁱ	3.509 (6)	Cs15—O47	3.412 (6)
Cs1—O45	3.607 (6)	Cs15—O29	3.482 (7)
Cs2—O76ⁱ	3.018 (6)	Cs15—O45	3.541 (7)
Cs2—O24ⁱ	3.133 (7)	Cs16—O54	2.997 (6)
Cs2—O78ⁱⁱⁱ	3.137 (6)	Cs16—O96	3.018 (7)
Cs2—O15	3.159 (6)	Cs16—O66	3.082 (6)
Cs2—O79ⁱ	3.184 (5)	Cs16—O37	3.131 (6)
Cs2—O09	3.197 (6)	Cs16—O28	3.155 (7)
Cs2—O74ⁱⁱⁱ	3.223 (6)	Cs16—O77	3.164 (6)
Cs2—O66ⁱ	3.228 (5)	Cs16—O25	3.400 (9)
Cs2—O79ⁱⁱⁱ	3.238 (6)	Cs16—O24	3.506 (8)
Cs3—O64^iv	2.976 (6)	Cs16—O23	3.516 (7)
Cs3—O68ⁱⁱⁱ	3.085 (6)	Cs17—O86	2.993 (6)
Cs3—O69^iv	3.103 (6)	Cs17—O75	3.049 (6)
Cs3—O65ⁱⁱⁱ	3.119 (6)	Cs17—O39ⁱⁱ	3.165 (6)
Cs3—O34^iv	3.123 (5)	Cs17—O27	3.200 (7)
Cs3—O17	3.262 (6)	Cs17—O45	3.240 (7)
Cs3—O75ⁱ	3.302 (6)	Cs17—O69ⁱⁱ	3.265 (7)
Cs3—O06^v	3.473 (7)	Cs17—O44	3.311 (7)
Cs4—O78ⁱⁱⁱ	3.089 (5)	Cs17—O67ⁱⁱ	3.321 (6)
Cs4—O08	3.151 (6)	Cs17—O36ⁱⁱ	3.372 (7)
Cs4—O84ⁱⁱⁱ	3.161 (6)	Cs17—O33ⁱⁱ	3.467 (6)
Cs4—O94ⁱⁱⁱ	3.270 (6)	Cs17—O34ⁱⁱ	3.564 (6)
Cs4—O15	3.294 (6)	Cs18—O28	2.984 (7)
Cs4—O97ⁱⁱⁱ	3.298 (6)	Cs18—O48	2.999 (6)
Cs4—O88^vi	3.321 (6)	Cs18—O99	3.008 (7)
Cs4—O87^vi	3.425 (7)	Cs18—O77	3.025 (6)
Cs4—O14	3.455 (7)	Cs18—O45	3.071 (6)
Cs4—O77ⁱⁱⁱ	3.578 (6)	Cs18—O86	3.134 (6)
Cs4—O99ⁱⁱⁱ	3.767 (7)	Cs18—O56	3.267 (6)
Cs5—O85ⁱⁱⁱ	3.104 (6)	Cs18—O84	3.496 (7)
Cs5—O68^vii	3.115 (6)	Cs18—O27	3.755 (8)
Cs5—O05	3.178 (7)	Cs18—O93	3.789 (6)
Cs5—O17ⁱⁱ	3.187 (6)	Cs19—O39	2.929 (6)
Cs5—O89ⁱⁱⁱ	3.222 (9)	Cs19—O67	2.955 (6)
Cs5—O95^vii	3.261 (7)	Cs19—O89^v	3.002 (6)
Cs5—O67^vii	3.381 (6)	Cs19—O54	3.176 (6)
Cs5—O98^vi	3.402 (6)	Cs19—O96	3.300 (7)
Cs5—O97^vi	3.425 (6)	Cs19—O59	3.383 (6)
Cs5—O88ⁱⁱⁱ	3.704 (7)	Cs19—O53	3.387 (6)
Cs6—O87^vi	2.968 (7)	Cs19—O58	3.551 (6)
Cs6—O55	3.056 (5)	Cs19—O44^v	3.609 (6)
Cs6—O14	3.204 (6)	Cs19—O95	3.620 (8)
Cs6—O57	3.204 (6)	S01—O05	1.412 (7)
Cs6—O49^vi	3.214 (6)	S01—O04	1.435 (6)
Cs6—O43^vi	3.239 (5)	S01—O06	1.443 (7)
Cs6—O59^viii	3.267 (6)	S01—O03	1.652 (6)
Cs6—O07	3.287 (7)	S02—O07	1.429 (6)
Cs6—O58	3.341 (6)	S02—O08	1.441 (6)
Cs7—O47	3.001 (6)	S02—O09	1.447 (6)
Cs7—O98^vi	3.095 (6)	S02—O03	1.630 (6)
Cs7—O46	3.105 (6)	S11—O14	1.440 (6)
Cs7—O04	3.121 (7)	S11—O15	1.444 (6)
Cs7—O53^vi	3.243 (5)	S11—O16	1.445 (6)
Cs7—O56^vi	3.346 (7)	S11—O13	1.652 (6)
Cs7—O57^vi	3.423 (6)	S12—O17	1.436 (6)
Cs7—O18ⁱⁱ	3.456 (6)	S12—O18	1.443 (6)
Cs7—O48^vi	3.465 (6)	S12—O19	1.449 (6)
Cs7—O99^vi	3.687 (7)	S12—O13	1.637 (6)
Cs8—O35	3.049 (6)	S21—O24	1.406 (7)
Cs8—O38	3.098 (6)	S21—O25	1.427 (7)
Cs8—O76ⁱ	3.162 (6)	S21—O26	1.451 (7)
Cs8—O19	3.185 (6)	S21—O23	1.628 (6)
Cs8—O23ⁱ	3.244 (6)	S22—O27	1.418 (8)
Cs8—O34^iv	3.285 (5)	S22—O28	1.443 (7)
Cs8—O26ⁱ	3.347 (8)	S22—O29	1.450 (7)
Cs8—O16	3.352 (7)	S22—O23	1.657 (6)
Cs8—O75ⁱ	3.452 (7)	S31—O35	1.433 (6)
Cs8—O27ⁱ	3.459 (8)	S31—O34	1.440 (5)
Cs8—O36	3.586 (7)	S31—O36	1.441 (6)
Cs9—O64ⁱ	3.064 (6)	S31—O33	1.639 (5)
Cs9—O29	3.103 (6)	S32—O37	1.426 (6)
Cs9—O26	3.132 (8)	S32—O38	1.435 (6)
Cs9—O09	3.177 (6)	S32—O39	1.443 (6)
Cs9—O24ⁱ	3.249 (7)	S32—O33	1.642 (5)
Cs9—O06	3.303 (8)	S41—O44	1.425 (6)
Cs9—O33ⁱ	3.311 (6)	S41—O45	1.439 (6)
Cs9—O37ⁱ	3.329 (7)	S41—O46	1.448 (6)
Cs9—O35ⁱ	3.418 (6)	S41—O43	1.634 (5)
Cs9—O25	3.700 (9)	S42—O47	1.441 (6)
Cs9—O66ⁱ	3.707 (6)	S42—O48	1.441 (6)
Cs10—O13	3.060 (5)	S42—O49	1.447 (6)
Cs10—O79ⁱⁱⁱ	3.098 (5)	S42—O43	1.645 (6)
Cs10—O94ⁱⁱⁱ	3.134 (6)	S51—O54	1.437 (6)
Cs10—O74ⁱ	3.229 (6)	S51—O55	1.441 (6)
Cs10—O66ⁱⁱⁱ	3.234 (6)	S51—O56	1.444 (6)
Cs10—O96ⁱⁱⁱ	3.270 (7)	S51—O53	1.646 (5)
Cs10—O65ⁱⁱⁱ	3.329 (7)	S52—O57	1.438 (6)
Cs10—O76ⁱ	3.374 (6)	S52—O58	1.441 (6)
Cs10—O17	3.476 (6)	S52—O59	1.445 (6)
Cs10—O15	3.514 (6)	S52—O53	1.653 (5)
Cs10—O63ⁱⁱⁱ	3.714 (5)	S61—O64	1.440 (6)
Cs11—O85ⁱⁱⁱ	3.126 (6)	S61—O65	1.441 (6)
Cs11—O74ⁱⁱⁱ	3.208 (6)	S61—O66	1.447 (6)
Cs11—O78ⁱⁱⁱ	3.262 (6)	S61—O63	1.638 (5)
Cs11—O09	3.285 (7)	S62—O69	1.439 (6)
Cs11—O69^vii	3.297 (6)	S62—O68	1.440 (6)
Cs11—O65ⁱ	3.340 (6)	S62—O67	1.452 (6)
Cs11—O86ⁱⁱⁱ	3.434 (6)	S62—O63	1.639 (6)
Cs11—O08	3.491 (7)	S71—O75	1.441 (6)
Cs11—O05	3.526 (9)	S71—O74	1.441 (6)
Cs11—O68^vii	3.568 (7)	S71—O76	1.449 (6)
Cs11—O64ⁱ	3.626 (6)	S71—O73	1.641 (6)
Cs11—O06	3.749 (8)	S72—O78	1.444 (6)
Cs12—O98^viii	2.966 (6)	S72—O77	1.446 (6)
Cs12—O97ⁱⁱⁱ	3.028 (6)	S72—O79	1.451 (5)
Cs12—O14	3.088 (6)	S72—O73	1.636 (6)
Cs12—O95^viii	3.117 (6)	S81—O84	1.437 (6)
Cs12—O59^viii	3.163 (6)	S81—O85	1.441 (6)
Cs12—O94ⁱⁱⁱ	3.175 (6)	S81—O86	1.446 (6)
Cs12—O18	3.248 (6)	S81—O83	1.630 (6)
Cs12—O89^vi	3.307 (8)	S82—O87	1.427 (7)
Cs12—O95ⁱⁱⁱ	3.662 (8)	S82—O88	1.431 (6)
Cs13—O88ⁱⁱⁱ	3.059 (6)	S82—O89	1.432 (6)
Cs13—O08	3.173 (6)	S82—O83	1.633 (6)
Cs13—O99^vi	3.205 (6)	S91—O94	1.428 (6)
Cs13—O87^vi	3.221 (9)	S91—O95	1.433 (6)
Cs13—O85ⁱⁱⁱ	3.239 (6)	S91—O96	1.454 (6)
Cs13—O84^vi	3.260 (7)	S91—O93	1.631 (6)
Cs13—O05	3.288 (8)	S92—O97	1.430 (6)
Cs13—O49^vi	3.321 (6)	S92—O98	1.442 (6)
Cs13—O84ⁱⁱⁱ	3.435 (7)	S92—O99	1.443 (6)
Cs13—O88^vi	3.674 (7)	S92—O93	1.650 (6)

O05—S01—O04	115.2 (5)	O54—S51—O55	113.6 (4)
O05—S01—O06	115.2 (5)	O54—S51—O56	115.5 (4)
O04—S01—O06	113.3 (4)	O55—S51—O56	114.3 (4)
O05—S01—O03	106.6 (4)	O54—S51—O53	103.8 (3)
O04—S01—O03	99.1 (3)	O55—S51—O53	106.8 (3)
O06—S01—O03	105.4 (4)	O56—S51—O53	101.0 (3)
O07—S02—O08	115.5 (4)	O57—S52—O58	114.6 (4)
O07—S02—O09	115.4 (4)	O57—S52—O59	115.3 (4)
O08—S02—O09	111.9 (4)	O58—S52—O59	114.7 (4)
O07—S02—O03	100.2 (3)	O57—S52—O53	104.2 (3)
O08—S02—O03	106.1 (3)	O58—S52—O53	105.1 (3)
O09—S02—O03	106.1 (3)	O59—S52—O53	100.7 (3)
S02—O03—S01	126.4 (4)	S51—O53—S52	123.1 (3)
O14—S11—O15	113.8 (4)	O64—S61—O65	114.6 (4)
O14—S11—O16	114.4 (4)	O64—S61—O66	113.2 (3)
O15—S11—O16	115.7 (4)	O65—S61—O66	114.8 (4)
O14—S11—O13	105.5 (3)	O64—S61—O63	106.7 (3)
O15—S11—O13	99.8 (3)	O65—S61—O63	105.5 (3)
O16—S11—O13	105.5 (3)	O66—S61—O63	100.3 (3)
O17—S12—O18	115.4 (4)	O69—S62—O68	113.7 (4)
O17—S12—O19	115.3 (4)	O69—S62—O67	114.0 (4)
O18—S12—O19	113.1 (4)	O68—S62—O67	113.8 (4)
O17—S12—O13	99.2 (3)	O69—S62—O63	106.7 (3)
O18—S12—O13	106.2 (3)	O68—S62—O63	106.3 (3)
O19—S12—O13	105.7 (3)	O67—S62—O63	100.9 (3)
S12—O13—S11	128.1 (3)	S61—O63—S62	122.6 (3)
O24—S21—O25	114.5 (5)	O75—S71—O74	115.4 (4)
O24—S21—O26	113.7 (5)	O75—S71—O76	112.9 (4)
O25—S21—O26	115.3 (5)	O74—S71—O76	113.4 (4)
O24—S21—O23	101.9 (4)	O75—S71—O73	101.5 (3)
O25—S21—O23	106.4 (4)	O74—S71—O73	106.5 (3)
O26—S21—O23	103.0 (4)	O76—S71—O73	105.6 (3)
O27—S22—O28	115.8 (5)	O78—S72—O77	114.1 (3)
O27—S22—O29	115.3 (4)	O78—S72—O79	114.1 (3)
O28—S22—O29	111.4 (4)	O77—S72—O79	113.2 (4)
O27—S22—O23	100.2 (4)	O78—S72—O73	105.6 (3)
O28—S22—O23	103.7 (4)	O77—S72—O73	102.0 (3)
O29—S22—O23	108.9 (4)	O79—S72—O73	106.4 (3)
S21—O23—S22	123.3 (4)	S72—O73—S71	121.6 (3)
O35—S31—O34	114.1 (4)	O84—S81—O85	114.3 (4)
O35—S31—O36	115.1 (4)	O84—S81—O86	114.1 (4)
O34—S31—O36	114.3 (4)	O85—S81—O86	113.7 (4)
O35—S31—O33	104.1 (3)	O84—S81—O83	105.5 (4)
O34—S31—O33	101.5 (3)	O85—S81—O83	106.4 (4)
O36—S31—O33	105.8 (3)	O86—S81—O83	101.3 (3)
O37—S32—O38	116.0 (4)	O87—S82—O88	113.3 (4)
O37—S32—O39	114.3 (4)	O87—S82—O89	113.2 (5)
O38—S32—O39	112.1 (4)	O88—S82—O89	115.3 (4)
O37—S32—O33	101.3 (3)	O87—S82—O83	102.9 (4)
O38—S32—O33	107.4 (3)	O88—S82—O83	107.2 (3)
O39—S32—O33	104.2 (3)	O89—S82—O83	103.4 (4)
S31—O33—S32	123.4 (3)	S81—O83—S82	123.3 (4)
O44—S41—O45	114.9 (4)	O94—S91—O95	114.4 (4)
O44—S41—O46	114.0 (4)	O94—S91—O96	112.9 (4)
O45—S41—O46	112.4 (4)	O95—S91—O96	115.0 (4)
O44—S41—O43	100.9 (3)	O94—S91—O93	106.1 (3)
O45—S41—O43	106.2 (3)	O95—S91—O93	106.3 (4)
O46—S41—O43	107.2 (3)	O96—S91—O93	100.4 (4)
O47—S42—O48	114.4 (4)	O97—S92—O98	114.1 (4)
O47—S42—O49	114.4 (4)	O97—S92—O99	115.4 (4)
O48—S42—O49	113.7 (4)	O98—S92—O99	112.9 (4)
O47—S42—O43	105.5 (3)	O97—S92—O93	105.6 (3)
O48—S42—O43	106.8 (3)	O98—S92—O93	105.9 (3)
O49—S42—O43	100.3 (3)	O99—S92—O93	101.4 (4)
S41—O43—S42	124.0 (3)	S91—O93—S92	122.0 (3)

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

(csdisulfate273K) Dicesium disulfate top

Crystal data top

O₇S₂·2(Cs)	Z = 10
M_r = 441.96	F(000) = 1980
Triclinic, P1	D_x = 3.480 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.5229 (5) Å	Cell parameters from 7719 reflections
b = 15.9592 (10) Å	θ = 2.6–27.7°
c = 19.4841 (12) Å	µ = 9.13 mm⁻¹
α = 85.310 (1)°	T = 273 K
β = 67.288 (1)°	Plate, colorless
γ = 77.775 (1)°	0.11 × 0.10 × 0.06 mm
V = 2108.9 (2) Å³

Data collection top

Bruker SMART APEX diffractometer	12178 independent reflections
Radiation source: fine-focus sealed tube	9077 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.033
ω scan, frame data integration	θ_max = 31.0°, θ_min = 1.1°
Absorption correction: multi-scan SADABS (Sheldrick, 2002)	h = −10→10
T_min = 0.411, T_max = 0.578	k = −22→22
28312 measured reflections	l = −27→27

Refinement top

Refinement on F²	58 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F² > 2σ(F²)] = 0.067	Secondary atom site location: difference Fourier map
wR(F²) = 0.164	w = 1/[σ²(F_o²) + (0.0636P)² + 26.3785P] where P = (F_o² + 2F_c²)/3
S = 1.07	(Δ/σ)_max = 0.001
12178 reflections	Δρ_max = 4.87 e Å⁻³
486 parameters	Δρ_min = −5.11 e Å⁻³

Crystal data top

O₇S₂·2(Cs)	γ = 77.775 (1)°
M_r = 441.96	V = 2108.9 (2) Å³
Triclinic, P1	Z = 10
a = 7.5229 (5) Å	Mo Kα radiation
b = 15.9592 (10) Å	µ = 9.13 mm⁻¹
c = 19.4841 (12) Å	T = 273 K
α = 85.310 (1)°	0.11 × 0.10 × 0.06 mm
β = 67.288 (1)°

Data collection top

Bruker SMART APEX diffractometer	12178 independent reflections
Absorption correction: multi-scan SADABS (Sheldrick, 2002)	9077 reflections with I > 2σ(I)
T_min = 0.411, T_max = 0.578	R_int = 0.033
28312 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.067	58 restraints
wR(F²) = 0.164	w = 1/[σ²(F_o²) + (0.0636P)² + 26.3785P] where P = (F_o² + 2F_c²)/3
S = 1.07	Δρ_max = 4.87 e Å⁻³
12178 reflections	Δρ_min = −5.11 e Å⁻³
486 parameters

Special details top

Experimental. Oxford Cryosystem liqiud nitrogen cryostream cooler

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cs1	0.01786 (10)	0.53122 (4)	0.84780 (4)	0.03586 (15)
Cs3	0.78365 (10)	0.85449 (4)	0.94981 (4)	0.03902 (16)
Cs5	0.98028 (15)	0.98003 (7)	0.67857 (6)	0.0769 (3)
Cs7	0.25370 (11)	0.64336 (4)	0.54943 (4)	0.03983 (17)
Cs9	0.35054 (10)	0.64639 (4)	0.94192 (4)	0.03554 (15)
Cs11	0.36320 (11)	0.95601 (5)	0.81878 (4)	0.04282 (17)
Cs13	0.67455 (13)	0.84899 (5)	0.55823 (5)	0.0542 (2)
Cs15	0.70434 (11)	0.54813 (5)	0.65989 (4)	0.03993 (17)
Cs17	0.08027 (11)	0.24311 (5)	0.82453 (4)	0.04132 (17)
Cs19	0.71747 (13)	0.25826 (6)	0.67667 (5)	0.0548 (2)
S11	0.2042 (4)	0.74909 (17)	0.75256 (15)	0.0329 (5)
S12	−0.1793 (4)	0.74946 (18)	0.74516 (17)	0.0390 (6)
O13A	0.019 (3)	0.7876 (19)	0.731 (2)	0.25 (3)*	0.50
O13B	0.0643 (18)	0.7300 (11)	0.7129 (8)	0.050 (4)*	0.50
O14A	0.129 (3)	0.7256 (14)	0.8297 (8)	0.064 (5)*	0.50
O14B	0.200 (6)	0.683 (2)	0.8076 (18)	0.19 (2)*	0.50
O15A	0.305 (5)	0.8193 (19)	0.733 (2)	0.183 (18)*	0.50
O15B	0.146 (3)	0.8352 (9)	0.7778 (12)	0.068 (5)*	0.50
O16A	0.296 (5)	0.6704 (14)	0.7120 (16)	0.129 (12)*	0.50
O16B	0.394 (3)	0.729 (2)	0.6920 (14)	0.141 (13)*	0.50
O17A	−0.132 (5)	0.6907 (19)	0.6885 (16)	0.147 (15)*	0.50
O17B	−0.177 (3)	0.7374 (15)	0.6718 (9)	0.073 (6)*	0.50
O18A	−0.266 (4)	0.8354 (12)	0.7257 (17)	0.107 (9)*	0.50
O18B	−0.248 (3)	0.8307 (10)	0.7776 (11)	0.067 (6)*	0.50
O19A	−0.260 (7)	0.730 (3)	0.8208 (11)	0.21 (2)*	0.50
O19B	−0.243 (3)	0.6787 (12)	0.7916 (12)	0.076 (6)*	0.50
S31	0.2597 (3)	0.37697 (15)	0.95856 (13)	0.0270 (5)
S32	0.5993 (4)	0.42340 (17)	0.84497 (14)	0.0320 (5)
O33	0.4398 (11)	0.3608 (5)	0.8784 (4)	0.0404 (18)
O34	0.2178 (12)	0.4673 (5)	0.9721 (4)	0.0433 (19)
O35	0.1112 (12)	0.3456 (6)	0.9445 (5)	0.053 (2)
O36	0.3294 (15)	0.3255 (6)	1.0102 (5)	0.057 (2)
O37	0.4944 (15)	0.5007 (5)	0.8248 (5)	0.058 (3)
O38	0.7428 (12)	0.3756 (6)	0.7823 (5)	0.059 (3)
O39	0.6645 (16)	0.4359 (10)	0.9019 (6)	0.088 (4)
S51	0.2764 (4)	0.42617 (15)	0.65963 (13)	0.0279 (5)
S52	0.1669 (4)	0.38264 (16)	0.54286 (13)	0.0290 (5)
O53	0.1974 (16)	0.3621 (5)	0.6218 (5)	0.052 (2)
O54	0.1280 (14)	0.5018 (6)	0.6771 (5)	0.054 (2)
O55	0.2845 (14)	0.3773 (6)	0.7247 (5)	0.048 (2)
O56	0.4613 (13)	0.4387 (8)	0.6068 (5)	0.063 (3)
O57	0.1726 (17)	0.4709 (6)	0.5254 (5)	0.062 (3)
O58	0.3304 (18)	0.3284 (7)	0.4916 (6)	0.082 (4)
O59	−0.0133 (15)	0.3572 (9)	0.5590 (7)	0.089 (4)
S71	0.8074 (3)	0.09526 (15)	0.96927 (13)	0.0272 (5)
S72	0.6499 (4)	0.10894 (16)	0.85360 (13)	0.0301 (5)
O73	0.6633 (11)	0.1451 (5)	0.9277 (4)	0.0390 (18)
O74	0.9839 (14)	0.0567 (8)	0.9120 (6)	0.074 (3)
O75	0.6981 (17)	0.0355 (7)	1.0162 (5)	0.065 (3)
O76	0.8247 (17)	0.1614 (6)	1.0073 (7)	0.070 (3)
O77	0.4541 (15)	0.1488 (7)	0.8629 (6)	0.066 (3)
O78	0.6835 (14)	0.0176 (5)	0.8582 (4)	0.048 (2)
O79	0.7993 (15)	0.1408 (6)	0.7932 (5)	0.056 (2)
S91	0.3741 (5)	0.1042 (2)	0.64818 (16)	0.0484 (8)
S92	0.7438 (4)	0.09982 (19)	0.52579 (17)	0.0410 (6)
O93	0.5118 (11)	0.1392 (5)	0.5697 (4)	0.044 (2)
O94	0.1855 (15)	0.1495 (8)	0.6500 (9)	0.102 (5)
O95	0.4062 (17)	0.0135 (6)	0.6419 (6)	0.074 (3)
O96	0.434 (3)	0.1309 (9)	0.7024 (6)	0.112 (6)
O97A	0.763 (3)	0.1388 (12)	0.4499 (8)	0.066 (5)*	0.50
O97B	0.839 (3)	0.1662 (11)	0.4965 (12)	0.070 (6)*	0.50
O98A	0.840 (3)	0.1479 (13)	0.5530 (12)	0.074 (6)*	0.50
O98B	0.797 (3)	0.0544 (13)	0.5870 (10)	0.075 (6)*	0.50
O99A	0.792 (3)	0.0121 (8)	0.5194 (11)	0.061 (5)*	0.50
O99B	0.728 (3)	0.0372 (11)	0.4807 (10)	0.062 (5)*	0.50

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cs1	0.0365 (3)	0.0426 (4)	0.0286 (3)	−0.0092 (3)	−0.0105 (3)	−0.0057 (3)
Cs3	0.0331 (3)	0.0357 (3)	0.0441 (4)	−0.0068 (3)	−0.0105 (3)	0.0017 (3)
Cs5	0.0638 (6)	0.0704 (6)	0.0741 (6)	−0.0369 (5)	0.0165 (5)	−0.0315 (5)
Cs7	0.0459 (4)	0.0378 (3)	0.0361 (3)	−0.0143 (3)	−0.0124 (3)	−0.0015 (3)
Cs9	0.0383 (3)	0.0314 (3)	0.0405 (3)	−0.0061 (3)	−0.0181 (3)	−0.0054 (3)
Cs11	0.0383 (4)	0.0510 (4)	0.0402 (4)	−0.0125 (3)	−0.0122 (3)	−0.0098 (3)
Cs13	0.0586 (5)	0.0431 (4)	0.0718 (6)	−0.0072 (4)	−0.0375 (5)	−0.0030 (4)
Cs15	0.0396 (4)	0.0491 (4)	0.0325 (3)	−0.0147 (3)	−0.0134 (3)	0.0070 (3)
Cs17	0.0433 (4)	0.0404 (4)	0.0449 (4)	−0.0129 (3)	−0.0189 (3)	−0.0019 (3)
Cs19	0.0573 (5)	0.0545 (5)	0.0537 (5)	−0.0168 (4)	−0.0229 (4)	0.0194 (4)
S11	0.0311 (12)	0.0338 (12)	0.0383 (13)	−0.0068 (10)	−0.0169 (11)	−0.0037 (10)
S12	0.0314 (13)	0.0394 (14)	0.0510 (16)	−0.0053 (11)	−0.0207 (12)	−0.0038 (12)
S31	0.0261 (11)	0.0297 (11)	0.0262 (11)	−0.0099 (9)	−0.0084 (9)	−0.0024 (9)
S32	0.0327 (13)	0.0369 (13)	0.0270 (11)	−0.0126 (10)	−0.0091 (10)	0.0012 (10)
O33	0.035 (4)	0.033 (4)	0.042 (4)	−0.012 (3)	0.004 (3)	−0.021 (3)
O34	0.045 (5)	0.036 (4)	0.038 (4)	−0.012 (3)	0.002 (3)	−0.015 (3)
O35	0.038 (5)	0.069 (6)	0.059 (5)	−0.021 (4)	−0.018 (4)	−0.011 (5)
O36	0.075 (7)	0.059 (6)	0.050 (5)	−0.027 (5)	−0.035 (5)	0.017 (4)
O37	0.067 (6)	0.041 (5)	0.038 (4)	−0.002 (4)	0.003 (4)	0.007 (4)
O38	0.032 (4)	0.058 (6)	0.058 (6)	−0.002 (4)	0.011 (4)	−0.005 (4)
O39	0.072 (7)	0.174 (13)	0.050 (6)	−0.080 (8)	−0.033 (5)	0.022 (7)
S51	0.0317 (12)	0.0312 (11)	0.0224 (10)	−0.0089 (10)	−0.0104 (9)	−0.0003 (9)
S52	0.0310 (12)	0.0335 (12)	0.0277 (11)	−0.0146 (10)	−0.0128 (9)	0.0018 (9)
O53	0.099 (7)	0.033 (4)	0.051 (5)	−0.028 (4)	−0.051 (5)	0.011 (4)
O54	0.065 (6)	0.046 (5)	0.039 (4)	0.014 (4)	−0.018 (4)	−0.007 (4)
O55	0.060 (6)	0.052 (5)	0.039 (4)	−0.011 (4)	−0.027 (4)	0.003 (4)
O56	0.034 (5)	0.112 (8)	0.047 (5)	−0.036 (5)	−0.010 (4)	0.007 (5)
O57	0.110 (9)	0.044 (5)	0.058 (6)	−0.030 (5)	−0.057 (6)	0.017 (4)
O58	0.088 (8)	0.077 (7)	0.044 (5)	0.012 (6)	0.005 (5)	−0.024 (5)
O59	0.057 (6)	0.146 (11)	0.096 (9)	−0.066 (7)	−0.052 (6)	0.067 (8)
S71	0.0265 (11)	0.0278 (11)	0.0298 (11)	−0.0045 (9)	−0.0138 (9)	0.0003 (9)
S72	0.0380 (13)	0.0320 (12)	0.0252 (11)	−0.0127 (10)	−0.0146 (10)	0.0016 (9)
O73	0.044 (4)	0.040 (4)	0.034 (4)	0.012 (3)	−0.023 (3)	−0.015 (3)
O74	0.035 (5)	0.102 (9)	0.070 (7)	0.013 (5)	−0.016 (5)	−0.015 (6)
O75	0.103 (8)	0.071 (6)	0.049 (5)	−0.052 (6)	−0.046 (6)	0.027 (5)
O76	0.095 (8)	0.041 (5)	0.111 (9)	−0.001 (5)	−0.082 (8)	−0.017 (5)
O77	0.054 (6)	0.077 (7)	0.083 (7)	−0.002 (5)	−0.048 (6)	−0.009 (6)
O78	0.077 (6)	0.039 (4)	0.038 (4)	−0.024 (4)	−0.026 (4)	0.004 (3)
O79	0.081 (7)	0.054 (5)	0.035 (4)	−0.040 (5)	−0.015 (4)	0.015 (4)
S91	0.063 (2)	0.0460 (16)	0.0303 (13)	−0.0336 (15)	0.0017 (13)	−0.0068 (12)
S92	0.0295 (13)	0.0454 (15)	0.0468 (16)	−0.0034 (11)	−0.0122 (12)	−0.0154 (12)
O93	0.033 (4)	0.044 (4)	0.037 (4)	0.003 (3)	−0.001 (3)	0.011 (3)
O94	0.034 (6)	0.084 (8)	0.146 (12)	−0.014 (6)	0.020 (7)	−0.034 (8)
O95	0.093 (8)	0.048 (5)	0.061 (6)	−0.036 (5)	0.007 (6)	−0.019 (5)
O96	0.209 (17)	0.102 (10)	0.049 (6)	−0.089 (11)	−0.045 (9)	−0.012 (6)

Geometric parameters (Å, º) top

Cs1—O14B	2.95 (3)	Cs15—O17A^v	2.99 (3)
Cs1—O39ⁱ	3.128 (10)	Cs15—O37	3.095 (8)
Cs1—O19B	3.14 (2)	Cs15—O16A	3.11 (3)
Cs1—O54	3.152 (8)	Cs15—O16B	3.23 (3)
Cs1—O34ⁱⁱ	3.263 (8)	Cs15—O56	3.252 (10)
Cs1—O34	3.306 (9)	Cs15—O54^v	3.256 (10)
Cs1—O55	3.313 (9)	Cs15—O17B^v	3.38 (2)
Cs1—O14A	3.34 (2)	Cs15—O57^ix	3.386 (9)
Cs1—O37	3.368 (11)	Cs15—O58^ix	3.477 (12)
Cs1—O35	3.471 (10)	Cs15—O57^v	3.515 (12)
Cs1—O19A	3.53 (4)	Cs15—O38	3.532 (10)
Cs1—O36ⁱⁱ	3.554 (11)	Cs15—O59^v	3.560 (16)
Cs1—O16A	3.61 (3)	Cs15—O19B^v	3.61 (2)
Cs3—O75ⁱⁱⁱ	3.101 (11)	Cs17—O55	3.022 (9)
Cs3—O36^iv	3.121 (9)	Cs17—O35	3.067 (9)
Cs3—O78ⁱⁱⁱ	3.160 (8)	Cs17—O96	3.120 (16)
Cs3—O14A^v	3.21 (2)	Cs17—O79ⁱ	3.182 (9)
Cs3—O73^iv	3.286 (8)	Cs17—O77	3.222 (9)
Cs3—O76^vi	3.316 (9)	Cs17—O38ⁱ	3.263 (10)
Cs3—O77^iv	3.389 (12)	Cs17—O74ⁱ	3.377 (13)
Cs3—O15B^v	3.39 (2)	Cs17—O94	3.560 (15)
Cs3—O19A^v	3.48 (4)	Cs17—O73ⁱ	3.608 (9)
Cs3—O75^iv	3.507 (12)	Cs17—O76ⁱ	3.618 (13)
Cs3—O18B^v	3.51 (2)	Cs19—O98A	2.837 (19)
Cs5—O98Bⁱⁱⁱ	2.711 (14)	Cs19—O38	2.977 (11)
Cs5—O97A^vii	3.015 (19)	Cs19—O79	2.990 (9)
Cs5—O99B^vii	3.025 (18)	Cs19—O59^v	3.005 (10)
Cs5—O18A^v	3.13 (3)	Cs19—O96	3.127 (13)
Cs5—O13A^v	3.15 (3)	Cs19—O55	3.226 (9)
Cs5—O95^viii	3.155 (12)	Cs19—O94^v	3.439 (12)
Cs5—O79ⁱⁱⁱ	3.246 (9)	Cs19—O56	3.591 (11)
Cs5—O15B^v	3.25 (2)	Cs19—O97B	3.62 (2)
Cs5—O18B^v	3.28 (2)	Cs19—O98B	3.65 (2)
Cs5—O94^viii	3.296 (12)	S11—O15B	1.419 (14)
Cs5—O78ⁱⁱⁱ	3.366 (9)	S11—O15A	1.428 (16)
Cs5—O15A^v	3.55 (4)	S11—O16A	1.432 (16)
Cs5—O99A^vii	3.57 (2)	S11—O14B	1.433 (17)
Cs7—O58^ix	3.039 (14)	S11—O14A	1.436 (14)
Cs7—O57	3.051 (9)	S11—O16B	1.452 (16)
Cs7—O17A	3.11 (3)	S11—O13A	1.597 (16)
Cs7—O97B^ix	3.109 (17)	S11—O13B	1.612 (12)
Cs7—O56^ix	3.162 (10)	S12—O18B	1.394 (14)
Cs7—O54	3.218 (9)	S12—O17A	1.395 (16)
Cs7—O13B	3.236 (15)	S12—O19A	1.398 (17)
Cs7—O59^x	3.270 (10)	S12—O19B	1.433 (14)
Cs7—O17B	3.31 (2)	S12—O17B	1.450 (14)
Cs7—O16A	3.37 (3)	S12—O18A	1.477 (16)
Cs7—O97A^ix	3.45 (2)	S12—O13A	1.644 (17)
Cs7—O56	3.598 (11)	S12—O13B	1.658 (12)
Cs9—O36^iv	3.021 (10)	S31—O36	1.433 (9)
Cs9—O37	3.112 (9)	S31—O34	1.434 (8)
Cs9—O76^iv	3.147 (9)	S31—O35	1.438 (8)
Cs9—O34	3.160 (8)	S31—O33	1.620 (7)
Cs9—O39^iv	3.185 (10)	S32—O39	1.417 (10)
Cs9—O14B	3.20 (3)	S32—O38	1.423 (9)
Cs9—O14A	3.257 (18)	S32—O37	1.431 (9)
Cs9—O35ⁱⁱ	3.302 (9)	S32—O33	1.630 (8)
Cs9—O19B^v	3.419 (19)	S51—O56	1.419 (9)
Cs9—O19A^v	3.42 (3)	S51—O54	1.422 (9)
Cs9—O39	3.622 (15)	S51—O55	1.448 (8)
Cs11—O74^xi	2.925 (10)	S51—O53	1.630 (8)
Cs11—O18A^v	3.03 (2)	S52—O59	1.408 (9)
Cs11—O18B^v	3.027 (18)	S52—O58	1.415 (10)
Cs11—O15A	3.05 (3)	S52—O57	1.427 (9)
Cs11—O75^iv	3.077 (9)	S52—O53	1.639 (8)
Cs11—O15B	3.100 (18)	S71—O76	1.393 (9)
Cs11—O78ⁱⁱⁱ	3.149 (9)	S71—O74	1.418 (10)
Cs11—O95ⁱⁱⁱ	3.402 (12)	S71—O75	1.425 (9)
Cs11—O96ⁱⁱⁱ	3.446 (13)	S71—O73	1.634 (7)
Cs11—O77ⁱⁱⁱ	3.528 (11)	S72—O77	1.422 (10)
Cs11—O76^iv	3.658 (12)	S72—O79	1.425 (8)
Cs13—O99Aⁱⁱⁱ	2.876 (15)	S72—O78	1.427 (8)
Cs13—O58^ix	3.079 (12)	S72—O73	1.644 (7)
Cs13—O95ⁱⁱⁱ	3.088 (10)	S91—O96	1.423 (12)
Cs13—O17B^v	3.122 (19)	S91—O95	1.424 (10)
Cs13—O93^ix	3.274 (9)	S91—O94	1.438 (13)
Cs13—O99Bⁱⁱⁱ	3.281 (19)	S91—O93	1.614 (8)
Cs13—O97A^ix	3.32 (2)	S92—O97B	1.367 (14)
Cs13—O97B^vii	3.352 (19)	S92—O99A	1.373 (13)
Cs13—O16B	3.40 (3)	S92—O98A	1.410 (14)
Cs13—O18A^v	3.44 (3)	S92—O99B	1.436 (13)
Cs13—O98A^vii	3.46 (2)	S92—O98B	1.488 (14)
Cs13—O99B^ix	3.50 (2)	S92—O97A	1.522 (14)
Cs13—O15A	3.55 (4)	S92—O93	1.626 (8)

O15A—S11—O16A	118.9 (19)	O56—S51—O53	107.2 (6)
O15B—S11—O14B	116.9 (18)	O54—S51—O53	104.8 (6)
O15A—S11—O14A	117.1 (18)	O55—S51—O53	101.1 (5)
O16A—S11—O14A	106.0 (14)	O59—S52—O58	113.8 (9)
O15B—S11—O16B	115.4 (15)	O59—S52—O57	117.0 (7)
O14B—S11—O16B	106.8 (19)	O58—S52—O57	111.4 (7)
O15A—S11—O13A	100.7 (17)	O59—S52—O53	101.4 (6)
O16A—S11—O13A	105.9 (17)	O58—S52—O53	103.4 (6)
O14A—S11—O13A	107.0 (14)	O57—S52—O53	108.1 (5)
O15B—S11—O13B	110.1 (10)	S51—O53—S52	123.4 (5)
O14B—S11—O13B	105.9 (17)	O76—S71—O74	115.0 (7)
O16B—S11—O13B	100.1 (14)	O76—S71—O75	114.2 (7)
O17A—S12—O19A	123 (2)	O74—S71—O75	114.1 (7)
O18B—S12—O19B	117.1 (12)	O76—S71—O73	102.5 (5)
O18B—S12—O17B	119.9 (12)	O74—S71—O73	106.0 (5)
O19B—S12—O17B	109.1 (13)	O75—S71—O73	103.2 (5)
O17A—S12—O18A	110.9 (17)	O77—S72—O79	115.1 (6)
O19A—S12—O18A	114 (2)	O77—S72—O78	114.6 (6)
O17A—S12—O13A	107.4 (18)	O79—S72—O78	113.6 (6)
O19A—S12—O13A	107.5 (19)	O77—S72—O73	100.3 (5)
O18A—S12—O13A	87.3 (13)	O79—S72—O73	103.8 (5)
O18B—S12—O13B	108.2 (10)	O78—S72—O73	107.7 (4)
O19B—S12—O13B	107.5 (11)	S71—O73—S72	124.3 (4)
O17B—S12—O13B	91.3 (10)	O96—S91—O95	113.5 (8)
S11—O13A—S12	130.4 (16)	O96—S91—O94	114.9 (10)
S11—O13B—S12	128.2 (10)	O95—S91—O94	114.9 (7)
O36—S31—O34	114.0 (6)	O96—S91—O93	105.5 (7)
O36—S31—O35	113.6 (6)	O95—S91—O93	107.1 (5)
O34—S31—O35	115.1 (6)	O94—S91—O93	99.1 (7)
O36—S31—O33	105.5 (5)	O99A—S92—O98A	123.1 (12)
O34—S31—O33	106.0 (4)	O97B—S92—O99B	123.0 (12)
O35—S31—O33	100.9 (5)	O97B—S92—O98B	113.3 (12)
O39—S32—O38	115.5 (7)	O99B—S92—O98B	108.4 (11)
O39—S32—O37	112.9 (8)	O99A—S92—O97A	109.1 (11)
O38—S32—O37	113.0 (6)	O98A—S92—O97A	104.3 (11)
O39—S32—O33	107.4 (5)	O97B—S92—O93	108.5 (9)
O38—S32—O33	101.6 (5)	O99A—S92—O93	115.4 (9)
O37—S32—O33	105.1 (5)	O98A—S92—O93	103.9 (9)
S31—O33—S32	122.8 (4)	O99B—S92—O93	99.3 (8)
O56—S51—O54	114.1 (6)	O98B—S92—O93	101.3 (9)
O56—S51—O55	114.8 (6)	O97A—S92—O93	97.5 (8)
O54—S51—O55	113.3 (5)	S91—O93—S92	124.9 (5)

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

Experimental details

	(csdisulfate120K)	(csdisulfate273K)
Crystal data
Chemical formula	O₇S₂·2(Cs)	O₇S₂·2(Cs)
M_r	441.96	441.96
Crystal system, space group	Triclinic, P1	Triclinic, P1
Temperature (K)	120	273
a, b, c (Å)	14.9411 (16), 16.0362 (17), 19.300 (2)	7.5229 (5), 15.9592 (10), 19.4841 (12)
α, β, γ (°)	85.025 (2), 67.630 (2), 74.968 (2)	85.310 (1), 67.288 (1), 77.775 (1)
V (Å³)	4129.5 (8)	2108.9 (2)
Z	20	10
Radiation type	Mo Kα	Mo Kα
µ (mm⁻¹)	9.32	9.13
Crystal size (mm)	0.11 × 0.10 × 0.06	0.11 × 0.10 × 0.06

Data collection
Diffractometer	Bruker SMART APEX diffractometer	Bruker SMART APEX diffractometer
Absorption correction	Multi-scan SADABS (Sheldrick, 2002)	Multi-scan SADABS (Sheldrick, 2002)
T_min, T_max	0.404, 0.572	0.411, 0.578
No. of measured, independent and observed [I > 2σ(I)] reflections	55593, 23807, 19521	28312, 12178, 9077
R_int	0.032	0.033
(sin θ/λ)_max (Å⁻¹)	0.724	0.725

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.051, 0.115, 1.06	0.067, 0.164, 1.07
No. of reflections	23807	12178
No. of parameters	991	486
No. of restraints	0	58
	w = 1/[σ²(F_o²) + (0.0464P)² + 42.2935P] where P = (F_o² + 2F_c²)/3	w = 1/[σ²(F_o²) + (0.0636P)² + 26.3785P] where P = (F_o² + 2F_c²)/3
Δρ_max, Δρ_min (e Å⁻³)	10.58, −5.20	4.87, −5.11

Computer programs: SMART (Bruker, 1997-1999), SAINT-Plus (Bruker, 1997-1999), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ATOMS 6.1 (Eric Dowty, 2000).

Selected geometric parameters (Å, º) for (csdisulfate120K) top

Cs0—O25	2.916 (7)	Cs14—O16	3.225 (6)
Cs0—O07	3.041 (7)	Cs14—O18	3.270 (6)
Cs0—O26ⁱ	3.080 (7)	Cs14—O39	3.280 (7)
Cs0—O38	3.123 (6)	Cs14—O19	3.292 (6)
Cs0—O16	3.135 (6)	Cs14—O38	3.362 (7)
Cs0—O54	3.227 (6)	Cs15—O55	3.136 (6)
Cs0—O55	3.453 (6)	Cs15—O49^vi	3.156 (6)
Cs0—O37	3.515 (7)	Cs15—O47^vi	3.214 (6)
Cs1—O36ⁱⁱ	2.961 (6)	Cs15—O28	3.232 (6)
Cs1—O35ⁱ	3.002 (5)	Cs15—O04	3.238 (7)
Cs1—O04	3.106 (7)	Cs15—O48	3.254 (7)
Cs1—O19ⁱⁱ	3.138 (6)	Cs15—O03	3.265 (6)
Cs1—O29	3.145 (7)	Cs15—O56	3.380 (7)
Cs1—O46	3.286 (6)	Cs15—O47	3.412 (6)
Cs1—O06	3.460 (8)	Cs15—O29	3.482 (7)
Cs1—O27	3.491 (7)	Cs15—O45	3.541 (7)
Cs1—O34ⁱ	3.509 (6)	Cs16—O54	2.997 (6)
Cs1—O45	3.607 (6)	Cs16—O96	3.018 (7)
Cs2—O76ⁱ	3.018 (6)	Cs16—O66	3.082 (6)
Cs2—O24ⁱ	3.133 (7)	Cs16—O37	3.131 (6)
Cs2—O78ⁱⁱⁱ	3.137 (6)	Cs16—O28	3.155 (7)
Cs2—O15	3.159 (6)	Cs16—O77	3.164 (6)
Cs2—O79ⁱ	3.184 (5)	Cs16—O25	3.400 (9)
Cs2—O09	3.197 (6)	Cs16—O24	3.506 (8)
Cs2—O74ⁱⁱⁱ	3.223 (6)	Cs16—O23	3.516 (7)
Cs2—O66ⁱ	3.228 (5)	Cs17—O86	2.993 (6)
Cs2—O79ⁱⁱⁱ	3.238 (6)	Cs17—O75	3.049 (6)
Cs3—O64^iv	2.976 (6)	Cs17—O39ⁱⁱ	3.165 (6)
Cs3—O68ⁱⁱⁱ	3.085 (6)	Cs17—O27	3.200 (7)
Cs3—O69^iv	3.103 (6)	Cs17—O45	3.240 (7)
Cs3—O65ⁱⁱⁱ	3.119 (6)	Cs17—O69ⁱⁱ	3.265 (7)
Cs3—O34^iv	3.123 (5)	Cs17—O44	3.311 (7)
Cs3—O17	3.262 (6)	Cs17—O67ⁱⁱ	3.321 (6)
Cs3—O75ⁱ	3.302 (6)	Cs17—O36ⁱⁱ	3.372 (7)
Cs3—O06^v	3.473 (7)	Cs17—O33ⁱⁱ	3.467 (6)
Cs4—O78ⁱⁱⁱ	3.089 (5)	Cs17—O34ⁱⁱ	3.564 (6)
Cs4—O08	3.151 (6)	Cs18—O28	2.984 (7)
Cs4—O84ⁱⁱⁱ	3.161 (6)	Cs18—O48	2.999 (6)
Cs4—O94ⁱⁱⁱ	3.270 (6)	Cs18—O99	3.008 (7)
Cs4—O15	3.294 (6)	Cs18—O77	3.025 (6)
Cs4—O97ⁱⁱⁱ	3.298 (6)	Cs18—O45	3.071 (6)
Cs4—O88^vi	3.321 (6)	Cs18—O86	3.134 (6)
Cs4—O87^vi	3.425 (7)	Cs18—O56	3.267 (6)
Cs4—O14	3.455 (7)	Cs18—O84	3.496 (7)
Cs4—O77ⁱⁱⁱ	3.578 (6)	Cs19—O39	2.929 (6)
Cs5—O85ⁱⁱⁱ	3.104 (6)	Cs19—O67	2.955 (6)
Cs5—O68^vii	3.115 (6)	Cs19—O89^v	3.002 (6)
Cs5—O05	3.178 (7)	Cs19—O54	3.176 (6)
Cs5—O17ⁱⁱ	3.187 (6)	Cs19—O96	3.300 (7)
Cs5—O89ⁱⁱⁱ	3.222 (9)	Cs19—O59	3.383 (6)
Cs5—O95^vii	3.261 (7)	Cs19—O53	3.387 (6)
Cs5—O67^vii	3.381 (6)	Cs19—O58	3.551 (6)
Cs5—O98^vi	3.402 (6)	Cs19—O44^v	3.609 (6)
Cs5—O97^vi	3.425 (6)	Cs19—O95	3.620 (8)
Cs6—O87^vi	2.968 (7)	S01—O05	1.412 (7)
Cs6—O55	3.056 (5)	S01—O04	1.435 (6)
Cs6—O14	3.204 (6)	S01—O06	1.443 (7)
Cs6—O57	3.204 (6)	S01—O03	1.652 (6)
Cs6—O49^vi	3.214 (6)	S02—O07	1.429 (6)
Cs6—O43^vi	3.239 (5)	S02—O08	1.441 (6)
Cs6—O59^viii	3.267 (6)	S02—O09	1.447 (6)
Cs6—O07	3.287 (7)	S02—O03	1.630 (6)
Cs6—O58	3.341 (6)	S11—O14	1.440 (6)
Cs7—O47	3.001 (6)	S11—O15	1.444 (6)
Cs7—O98^vi	3.095 (6)	S11—O16	1.445 (6)
Cs7—O46	3.105 (6)	S11—O13	1.652 (6)
Cs7—O04	3.121 (7)	S12—O17	1.436 (6)
Cs7—O53^vi	3.243 (5)	S12—O18	1.443 (6)
Cs7—O56^vi	3.346 (7)	S12—O19	1.449 (6)
Cs7—O57^vi	3.423 (6)	S12—O13	1.637 (6)
Cs7—O18ⁱⁱ	3.456 (6)	S21—O24	1.406 (7)
Cs7—O48^vi	3.465 (6)	S21—O25	1.427 (7)
Cs8—O35	3.049 (6)	S21—O26	1.451 (7)
Cs8—O38	3.098 (6)	S21—O23	1.628 (6)
Cs8—O76ⁱ	3.162 (6)	S22—O27	1.418 (8)
Cs8—O19	3.185 (6)	S22—O28	1.443 (7)
Cs8—O23ⁱ	3.244 (6)	S22—O29	1.450 (7)
Cs8—O34^iv	3.285 (5)	S22—O23	1.657 (6)
Cs8—O26ⁱ	3.347 (8)	S31—O35	1.433 (6)
Cs8—O16	3.352 (7)	S31—O34	1.440 (5)
Cs8—O75ⁱ	3.452 (7)	S31—O36	1.441 (6)
Cs8—O27ⁱ	3.459 (8)	S31—O33	1.639 (5)
Cs8—O36	3.586 (7)	S32—O37	1.426 (6)
Cs9—O64ⁱ	3.064 (6)	S32—O38	1.435 (6)
Cs9—O29	3.103 (6)	S32—O39	1.443 (6)
Cs9—O26	3.132 (8)	S32—O33	1.642 (5)
Cs9—O09	3.177 (6)	S41—O44	1.425 (6)
Cs9—O24ⁱ	3.249 (7)	S41—O45	1.439 (6)
Cs9—O06	3.303 (8)	S41—O46	1.448 (6)
Cs9—O33ⁱ	3.311 (6)	S41—O43	1.634 (5)
Cs9—O37ⁱ	3.329 (7)	S42—O47	1.441 (6)
Cs9—O35ⁱ	3.418 (6)	S42—O48	1.441 (6)
Cs10—O13	3.060 (5)	S42—O49	1.447 (6)
Cs10—O79ⁱⁱⁱ	3.098 (5)	S42—O43	1.645 (6)
Cs10—O94ⁱⁱⁱ	3.134 (6)	S51—O54	1.437 (6)
Cs10—O74ⁱ	3.229 (6)	S51—O55	1.441 (6)
Cs10—O66ⁱⁱⁱ	3.234 (6)	S51—O56	1.444 (6)
Cs10—O96ⁱⁱⁱ	3.270 (7)	S51—O53	1.646 (5)
Cs10—O65ⁱⁱⁱ	3.329 (7)	S52—O57	1.438 (6)
Cs10—O76ⁱ	3.374 (6)	S52—O58	1.441 (6)
Cs10—O17	3.476 (6)	S52—O59	1.445 (6)
Cs10—O15	3.514 (6)	S52—O53	1.653 (5)
Cs11—O85ⁱⁱⁱ	3.126 (6)	S61—O64	1.440 (6)
Cs11—O74ⁱⁱⁱ	3.208 (6)	S61—O65	1.441 (6)
Cs11—O78ⁱⁱⁱ	3.262 (6)	S61—O66	1.447 (6)
Cs11—O09	3.285 (7)	S61—O63	1.638 (5)
Cs11—O69^vii	3.297 (6)	S62—O69	1.439 (6)
Cs11—O65ⁱ	3.340 (6)	S62—O68	1.440 (6)
Cs11—O86ⁱⁱⁱ	3.434 (6)	S62—O67	1.452 (6)
Cs11—O08	3.491 (7)	S62—O63	1.639 (6)
Cs11—O05	3.526 (9)	S71—O75	1.441 (6)
Cs11—O68^vii	3.568 (7)	S71—O74	1.441 (6)
Cs11—O64ⁱ	3.626 (6)	S71—O76	1.449 (6)
Cs12—O98^viii	2.966 (6)	S71—O73	1.641 (6)
Cs12—O97ⁱⁱⁱ	3.028 (6)	S72—O78	1.444 (6)
Cs12—O14	3.088 (6)	S72—O77	1.446 (6)
Cs12—O95^viii	3.117 (6)	S72—O79	1.451 (5)
Cs12—O59^viii	3.163 (6)	S72—O73	1.636 (6)
Cs12—O94ⁱⁱⁱ	3.175 (6)	S81—O84	1.437 (6)
Cs12—O18	3.248 (6)	S81—O85	1.441 (6)
Cs12—O89^vi	3.307 (8)	S81—O86	1.446 (6)
Cs13—O88ⁱⁱⁱ	3.059 (6)	S81—O83	1.630 (6)
Cs13—O08	3.173 (6)	S82—O87	1.427 (7)
Cs13—O99^vi	3.205 (6)	S82—O88	1.431 (6)
Cs13—O87^vi	3.221 (9)	S82—O89	1.432 (6)
Cs13—O85ⁱⁱⁱ	3.239 (6)	S82—O83	1.633 (6)
Cs13—O84^vi	3.260 (7)	S91—O94	1.428 (6)
Cs13—O05	3.288 (8)	S91—O95	1.433 (6)
Cs13—O49^vi	3.321 (6)	S91—O96	1.454 (6)
Cs13—O84ⁱⁱⁱ	3.435 (7)	S91—O93	1.631 (6)
Cs14—O58	2.962 (6)	S92—O97	1.430 (6)
Cs14—O57^viii	3.101 (6)	S92—O98	1.442 (6)
Cs14—O46^v	3.155 (6)	S92—O99	1.443 (6)
Cs14—O44^v	3.198 (6)	S92—O93	1.650 (6)

O05—S01—O04	115.2 (5)	O54—S51—O55	113.6 (4)
O05—S01—O06	115.2 (5)	O54—S51—O56	115.5 (4)
O04—S01—O06	113.3 (4)	O55—S51—O56	114.3 (4)
O05—S01—O03	106.6 (4)	O54—S51—O53	103.8 (3)
O04—S01—O03	99.1 (3)	O55—S51—O53	106.8 (3)
O06—S01—O03	105.4 (4)	O56—S51—O53	101.0 (3)
O07—S02—O08	115.5 (4)	O57—S52—O58	114.6 (4)
O07—S02—O09	115.4 (4)	O57—S52—O59	115.3 (4)
O08—S02—O09	111.9 (4)	O58—S52—O59	114.7 (4)
O07—S02—O03	100.2 (3)	O57—S52—O53	104.2 (3)
O08—S02—O03	106.1 (3)	O58—S52—O53	105.1 (3)
O09—S02—O03	106.1 (3)	O59—S52—O53	100.7 (3)
S02—O03—S01	126.4 (4)	S51—O53—S52	123.1 (3)
O14—S11—O15	113.8 (4)	O64—S61—O65	114.6 (4)
O14—S11—O16	114.4 (4)	O64—S61—O66	113.2 (3)
O15—S11—O16	115.7 (4)	O65—S61—O66	114.8 (4)
O14—S11—O13	105.5 (3)	O64—S61—O63	106.7 (3)
O15—S11—O13	99.8 (3)	O65—S61—O63	105.5 (3)
O16—S11—O13	105.5 (3)	O66—S61—O63	100.3 (3)
O17—S12—O18	115.4 (4)	O69—S62—O68	113.7 (4)
O17—S12—O19	115.3 (4)	O69—S62—O67	114.0 (4)
O18—S12—O19	113.1 (4)	O68—S62—O67	113.8 (4)
O17—S12—O13	99.2 (3)	O69—S62—O63	106.7 (3)
O18—S12—O13	106.2 (3)	O68—S62—O63	106.3 (3)
O19—S12—O13	105.7 (3)	O67—S62—O63	100.9 (3)
S12—O13—S11	128.1 (3)	S61—O63—S62	122.6 (3)
O24—S21—O25	114.5 (5)	O75—S71—O74	115.4 (4)
O24—S21—O26	113.7 (5)	O75—S71—O76	112.9 (4)
O25—S21—O26	115.3 (5)	O74—S71—O76	113.4 (4)
O24—S21—O23	101.9 (4)	O75—S71—O73	101.5 (3)
O25—S21—O23	106.4 (4)	O74—S71—O73	106.5 (3)
O26—S21—O23	103.0 (4)	O76—S71—O73	105.6 (3)
O27—S22—O28	115.8 (5)	O78—S72—O77	114.1 (3)
O27—S22—O29	115.3 (4)	O78—S72—O79	114.1 (3)
O28—S22—O29	111.4 (4)	O77—S72—O79	113.2 (4)
O27—S22—O23	100.2 (4)	O78—S72—O73	105.6 (3)
O28—S22—O23	103.7 (4)	O77—S72—O73	102.0 (3)
O29—S22—O23	108.9 (4)	O79—S72—O73	106.4 (3)
S21—O23—S22	123.3 (4)	S72—O73—S71	121.6 (3)
O35—S31—O34	114.1 (4)	O84—S81—O85	114.3 (4)
O35—S31—O36	115.1 (4)	O84—S81—O86	114.1 (4)
O34—S31—O36	114.3 (4)	O85—S81—O86	113.7 (4)
O35—S31—O33	104.1 (3)	O84—S81—O83	105.5 (4)
O34—S31—O33	101.5 (3)	O85—S81—O83	106.4 (4)
O36—S31—O33	105.8 (3)	O86—S81—O83	101.3 (3)
O37—S32—O38	116.0 (4)	O87—S82—O88	113.3 (4)
O37—S32—O39	114.3 (4)	O87—S82—O89	113.2 (5)
O38—S32—O39	112.1 (4)	O88—S82—O89	115.3 (4)
O37—S32—O33	101.3 (3)	O87—S82—O83	102.9 (4)
O38—S32—O33	107.4 (3)	O88—S82—O83	107.2 (3)
O39—S32—O33	104.2 (3)	O89—S82—O83	103.4 (4)
S31—O33—S32	123.4 (3)	S81—O83—S82	123.3 (4)
O44—S41—O45	114.9 (4)	O94—S91—O95	114.4 (4)
O44—S41—O46	114.0 (4)	O94—S91—O96	112.9 (4)
O45—S41—O46	112.4 (4)	O95—S91—O96	115.0 (4)
O44—S41—O43	100.9 (3)	O94—S91—O93	106.1 (3)
O45—S41—O43	106.2 (3)	O95—S91—O93	106.3 (4)
O46—S41—O43	107.2 (3)	O96—S91—O93	100.4 (4)
O47—S42—O48	114.4 (4)	O97—S92—O98	114.1 (4)
O47—S42—O49	114.4 (4)	O97—S92—O99	115.4 (4)
O48—S42—O49	113.7 (4)	O98—S92—O99	112.9 (4)
O47—S42—O43	105.5 (3)	O97—S92—O93	105.6 (3)
O48—S42—O43	106.8 (3)	O98—S92—O93	105.9 (3)
O49—S42—O43	100.3 (3)	O99—S92—O93	101.4 (4)
S41—O43—S42	124.0 (3)	S91—O93—S92	122.0 (3)

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

Selected geometric parameters (Å, º) for (csdisulfate273K) top

Cs1—O14B	2.95 (3)	Cs15—O17A^v	2.99 (3)
Cs1—O39ⁱ	3.128 (10)	Cs15—O37	3.095 (8)
Cs1—O19B	3.14 (2)	Cs15—O16A	3.11 (3)
Cs1—O54	3.152 (8)	Cs15—O16B	3.23 (3)
Cs1—O34ⁱⁱ	3.263 (8)	Cs15—O56	3.252 (10)
Cs1—O34	3.306 (9)	Cs15—O54^v	3.256 (10)
Cs1—O55	3.313 (9)	Cs15—O17B^v	3.38 (2)
Cs1—O14A	3.34 (2)	Cs15—O57^ix	3.386 (9)
Cs1—O37	3.368 (11)	Cs15—O58^ix	3.477 (12)
Cs1—O35	3.471 (10)	Cs15—O57^v	3.515 (12)
Cs1—O19A	3.53 (4)	Cs15—O38	3.532 (10)
Cs1—O36ⁱⁱ	3.554 (11)	Cs15—O59^v	3.560 (16)
Cs1—O16A	3.61 (3)	Cs15—O19B^v	3.61 (2)
Cs3—O75ⁱⁱⁱ	3.101 (11)	Cs17—O55	3.022 (9)
Cs3—O36^iv	3.121 (9)	Cs17—O35	3.067 (9)
Cs3—O78ⁱⁱⁱ	3.160 (8)	Cs17—O96	3.120 (16)
Cs3—O14A^v	3.21 (2)	Cs17—O79ⁱ	3.182 (9)
Cs3—O73^iv	3.286 (8)	Cs17—O77	3.222 (9)
Cs3—O76^vi	3.316 (9)	Cs17—O38ⁱ	3.263 (10)
Cs3—O77^iv	3.389 (12)	Cs17—O74ⁱ	3.377 (13)
Cs3—O15B^v	3.39 (2)	Cs17—O94	3.560 (15)
Cs3—O19A^v	3.48 (4)	Cs17—O73ⁱ	3.608 (9)
Cs3—O75^iv	3.507 (12)	Cs17—O76ⁱ	3.618 (13)
Cs3—O18B^v	3.51 (2)	Cs19—O98A	2.837 (19)
Cs5—O98Bⁱⁱⁱ	2.711 (14)	Cs19—O38	2.977 (11)
Cs5—O97A^vii	3.015 (19)	Cs19—O79	2.990 (9)
Cs5—O99B^vii	3.025 (18)	Cs19—O59^v	3.005 (10)
Cs5—O18A^v	3.13 (3)	Cs19—O96	3.127 (13)
Cs5—O13A^v	3.15 (3)	Cs19—O55	3.226 (9)
Cs5—O95^viii	3.155 (12)	Cs19—O94^v	3.439 (12)
Cs5—O79ⁱⁱⁱ	3.246 (9)	Cs19—O56	3.591 (11)
Cs5—O15B^v	3.25 (2)	Cs19—O97B	3.62 (2)
Cs5—O18B^v	3.28 (2)	Cs19—O98B	3.65 (2)
Cs5—O94^viii	3.296 (12)	S11—O15B	1.419 (14)
Cs5—O78ⁱⁱⁱ	3.366 (9)	S11—O15A	1.428 (16)
Cs5—O15A^v	3.55 (4)	S11—O16A	1.432 (16)
Cs5—O99A^vii	3.57 (2)	S11—O14B	1.433 (17)
Cs7—O58^ix	3.039 (14)	S11—O14A	1.436 (14)
Cs7—O57	3.051 (9)	S11—O16B	1.452 (16)
Cs7—O17A	3.11 (3)	S11—O13A	1.597 (16)
Cs7—O97B^ix	3.109 (17)	S11—O13B	1.612 (12)
Cs7—O56^ix	3.162 (10)	S12—O18B	1.394 (14)
Cs7—O54	3.218 (9)	S12—O17A	1.395 (16)
Cs7—O13B	3.236 (15)	S12—O19A	1.398 (17)
Cs7—O59^x	3.270 (10)	S12—O19B	1.433 (14)
Cs7—O17B	3.31 (2)	S12—O17B	1.450 (14)
Cs7—O16A	3.37 (3)	S12—O18A	1.477 (16)
Cs7—O97A^ix	3.45 (2)	S12—O13A	1.644 (17)
Cs7—O56	3.598 (11)	S12—O13B	1.658 (12)
Cs9—O36^iv	3.021 (10)	S31—O36	1.433 (9)
Cs9—O37	3.112 (9)	S31—O34	1.434 (8)
Cs9—O76^iv	3.147 (9)	S31—O35	1.438 (8)
Cs9—O34	3.160 (8)	S31—O33	1.620 (7)
Cs9—O39^iv	3.185 (10)	S32—O39	1.417 (10)
Cs9—O14B	3.20 (3)	S32—O38	1.423 (9)
Cs9—O14A	3.257 (18)	S32—O37	1.431 (9)
Cs9—O35ⁱⁱ	3.302 (9)	S32—O33	1.630 (8)
Cs9—O19B^v	3.419 (19)	S51—O56	1.419 (9)
Cs9—O19A^v	3.42 (3)	S51—O54	1.422 (9)
Cs9—O39	3.622 (15)	S51—O55	1.448 (8)
Cs11—O74^xi	2.925 (10)	S51—O53	1.630 (8)
Cs11—O18A^v	3.03 (2)	S52—O59	1.408 (9)
Cs11—O18B^v	3.027 (18)	S52—O58	1.415 (10)
Cs11—O15A	3.05 (3)	S52—O57	1.427 (9)
Cs11—O75^iv	3.077 (9)	S52—O53	1.639 (8)
Cs11—O15B	3.100 (18)	S71—O76	1.393 (9)
Cs11—O78ⁱⁱⁱ	3.149 (9)	S71—O74	1.418 (10)
Cs11—O95ⁱⁱⁱ	3.402 (12)	S71—O75	1.425 (9)
Cs11—O96ⁱⁱⁱ	3.446 (13)	S71—O73	1.634 (7)
Cs11—O77ⁱⁱⁱ	3.528 (11)	S72—O77	1.422 (10)
Cs11—O76^iv	3.658 (12)	S72—O79	1.425 (8)
Cs13—O99Aⁱⁱⁱ	2.876 (15)	S72—O78	1.427 (8)
Cs13—O58^ix	3.079 (12)	S72—O73	1.644 (7)
Cs13—O95ⁱⁱⁱ	3.088 (10)	S91—O96	1.423 (12)
Cs13—O17B^v	3.122 (19)	S91—O95	1.424 (10)
Cs13—O93^ix	3.274 (9)	S91—O94	1.438 (13)
Cs13—O99Bⁱⁱⁱ	3.281 (19)	S91—O93	1.614 (8)
Cs13—O97A^ix	3.32 (2)	S92—O97B	1.367 (14)
Cs13—O97B^vii	3.352 (19)	S92—O99A	1.373 (13)
Cs13—O16B	3.40 (3)	S92—O98A	1.410 (14)
Cs13—O18A^v	3.44 (3)	S92—O99B	1.436 (13)
Cs13—O98A^vii	3.46 (2)	S92—O98B	1.488 (14)
Cs13—O99B^ix	3.50 (2)	S92—O97A	1.522 (14)
Cs13—O15A	3.55 (4)	S92—O93	1.626 (8)

O15A—S11—O16A	118.9 (19)	O56—S51—O53	107.2 (6)
O15B—S11—O14B	116.9 (18)	O54—S51—O53	104.8 (6)
O15A—S11—O14A	117.1 (18)	O55—S51—O53	101.1 (5)
O16A—S11—O14A	106.0 (14)	O59—S52—O58	113.8 (9)
O15B—S11—O16B	115.4 (15)	O59—S52—O57	117.0 (7)
O14B—S11—O16B	106.8 (19)	O58—S52—O57	111.4 (7)
O15A—S11—O13A	100.7 (17)	O59—S52—O53	101.4 (6)
O16A—S11—O13A	105.9 (17)	O58—S52—O53	103.4 (6)
O14A—S11—O13A	107.0 (14)	O57—S52—O53	108.1 (5)
O15B—S11—O13B	110.1 (10)	S51—O53—S52	123.4 (5)
O14B—S11—O13B	105.9 (17)	O76—S71—O74	115.0 (7)
O16B—S11—O13B	100.1 (14)	O76—S71—O75	114.2 (7)
O17A—S12—O19A	123 (2)	O74—S71—O75	114.1 (7)
O18B—S12—O19B	117.1 (12)	O76—S71—O73	102.5 (5)
O18B—S12—O17B	119.9 (12)	O74—S71—O73	106.0 (5)
O19B—S12—O17B	109.1 (13)	O75—S71—O73	103.2 (5)
O17A—S12—O18A	110.9 (17)	O77—S72—O79	115.1 (6)
O19A—S12—O18A	114 (2)	O77—S72—O78	114.6 (6)
O17A—S12—O13A	107.4 (18)	O79—S72—O78	113.6 (6)
O19A—S12—O13A	107.5 (19)	O77—S72—O73	100.3 (5)
O18A—S12—O13A	87.3 (13)	O79—S72—O73	103.8 (5)
O18B—S12—O13B	108.2 (10)	O78—S72—O73	107.7 (4)
O19B—S12—O13B	107.5 (11)	S71—O73—S72	124.3 (4)
O17B—S12—O13B	91.3 (10)	O96—S91—O95	113.5 (8)
S11—O13A—S12	130.4 (16)	O96—S91—O94	114.9 (10)
S11—O13B—S12	128.2 (10)	O95—S91—O94	114.9 (7)
O36—S31—O34	114.0 (6)	O96—S91—O93	105.5 (7)
O36—S31—O35	113.6 (6)	O95—S91—O93	107.1 (5)
O34—S31—O35	115.1 (6)	O94—S91—O93	99.1 (7)
O36—S31—O33	105.5 (5)	O99A—S92—O98A	123.1 (12)
O34—S31—O33	106.0 (4)	O97B—S92—O99B	123.0 (12)
O35—S31—O33	100.9 (5)	O97B—S92—O98B	113.3 (12)
O39—S32—O38	115.5 (7)	O99B—S92—O98B	108.4 (11)
O39—S32—O37	112.9 (8)	O99A—S92—O97A	109.1 (11)
O38—S32—O37	113.0 (6)	O98A—S92—O97A	104.3 (11)
O39—S32—O33	107.4 (5)	O97B—S92—O93	108.5 (9)
O38—S32—O33	101.6 (5)	O99A—S92—O93	115.4 (9)
O37—S32—O33	105.1 (5)	O98A—S92—O93	103.9 (9)
S31—O33—S32	122.8 (4)	O99B—S92—O93	99.3 (8)
O56—S51—O54	114.1 (6)	O98B—S92—O93	101.3 (9)
O56—S51—O55	114.8 (6)	O97A—S92—O93	97.5 (8)
O54—S51—O55	113.3 (5)	S91—O93—S92	124.9 (5)

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