M_mH_n(XO₄)_(m + n)/2 crystals: structure, phase transitions, hydrogen bonds, conductivity. II. Structure and properties of Cs₃(HSO₄)₂(H₂PO₄) and Cs₄(HSO₄)₃(H₂PO₄) single crystals

Cs₃(HSO₄)₂(H₂PO₄) and Cs₄(HSO₄)₃(H₂PO₄) single crystals were obtained for the first time based on a systematic study of the phase diagram of the CsHSO₄-CsH₂PO₄-H₂O ternary system. To reveal the structural conditionality for anomalies in physical properties, including dielectric and optical properties, diffraction studies of the crystal structure of Cs₃(HSO₄)₂(H₂PO₄) and Cs₄(HSO₄)₃(H₂PO₄) were performed, and their common structural features and differences were analyzed.

Computing details

Figures

(I)

Crystal data

Cs3H4O12PS2	F(000) = 1248
Mr = 689.8	Dx = 3.311 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 11534 reflections
a = 19.752 (3) Å	θ = 4.1–37.9°
b = 7.8540 (7) Å	µ = 8.33 mm^−1
c = 9.0607 (12) Å	T = 293 K
β = 100.224 (12)°	, colourless
V = 1383.3 (3) Å^3	0.19 × 0.19 × 0.19 × 0.10 (radius) mm
Z = 4

Data collection

Oxford Diffraction CCD diffractometer	3590 independent reflections
Radiation source: X-ray tube	2300 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.060
w scans	θmax = 37.9°, θmin = 4.1°
Absorption correction: for a sphere Jana2006 (Petricek, Dusek & Palatinus, 2000)	h = −33→32
Tmin = 0.321, Tmax = 0.347	k = −13→13
23320 measured reflections	l = −15→15

Refinement

Refinement on F	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.026	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0001F^2)
wR(F^2) = 0.031	(Δ/σ)max = 6.885
S = 1.37	Δρmax = 0.54 e Å^−3
2300 reflections	Δρmin = −0.36 e Å^−3
106 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 2050 (110)
0 constraints

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cs1	0.5	0.40546 (3)	0.25	0.04038 (9)
Cs2	0.323282 (10)	0.13700 (5)	0.38387 (6)	0.04992 (13)
P1	0.5	0.91231 (12)	0.25	0.0289 (2)
S1	0.15970 (3)	0.13236 (8)	0.07057 (8)	0.0360 (2)
O1	0.44127 (12)	0.8017 (3)	0.1735 (2)	0.0447 (7)
O2	0.52433 (11)	0.0244 (2)	0.13318 (19)	0.0365 (6)
O3	0.16695 (11)	0.7654 (3)	0.7133 (2)	0.0456 (7)
O4	0.14906 (17)	0.7475 (4)	0.4454 (3)	0.0676 (11)
O5	0.10244 (15)	0.9823 (4)	0.5577 (3)	0.0647 (10)
O6	0.22364 (15)	0.9594 (4)	0.5769 (4)	0.0834 (12)
H1	0.383 (3)	0.208 (6)	0.750 (6)	0.111 (17)*
H2	0	0.5	0	0.11 (2)*
H3	0.200 (5)	0.677 (12)	0.447 (12)	0.10 (3)*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.03993 (14)	0.03102 (12)	0.04911 (17)	0	0.00493 (11)	0
Cs2	0.03516 (11)	0.03958 (14)	0.0714 (3)	0.00299 (9)	−0.00039 (17)	−0.00567 (18)
P1	0.0396 (5)	0.0278 (4)	0.0192 (4)	0	0.0051 (3)	0
S1	0.0307 (3)	0.0344 (3)	0.0433 (4)	0.0011 (2)	0.0075 (3)	−0.0021 (3)
O1	0.0552 (13)	0.0443 (12)	0.0340 (10)	−0.0178 (10)	0.0062 (9)	−0.0046 (8)
O2	0.0479 (11)	0.0378 (10)	0.0230 (8)	−0.0116 (8)	0.0040 (7)	0.0002 (7)
O3	0.0396 (11)	0.0543 (13)	0.0415 (12)	−0.0033 (9)	0.0035 (9)	0.0146 (10)
O4	0.103 (2)	0.0539 (15)	0.0436 (13)	0.0171 (14)	0.0057 (14)	−0.0122 (11)
O5	0.0722 (18)	0.0675 (17)	0.0543 (14)	0.0320 (14)	0.0108 (13)	0.0061 (13)
O6	0.0565 (17)	0.095 (2)	0.091 (2)	−0.0364 (16)	−0.0086 (14)	0.0453 (18)

Geometric parameters (Å, º)

Cs1—O1	3.351 (2)	S1—H3^iii	2.82 (11)
Cs1—O1^i	3.351 (2)	S1—H3^viii	2.11 (11)
Cs1—O2	3.239 (2)	O1—O1^i	2.483 (3)
Cs1—O2^i	3.239 (2)	O1—O2^xi	2.469 (3)
Cs1—O4^ii	3.390 (3)	O1—O2^xii	2.483 (3)
Cs1—O4^iii	3.390 (3)	O1—O2^xiii	3.274 (3)
Cs1—O5^ii	3.198 (3)	O1—O3^iv	2.584 (3)
Cs1—O5^iii	3.198 (3)	O1—O5^iii	3.284 (3)
Cs1—O5^iv	3.026 (3)	O1—H1^xiv	3.41 (5)
Cs1—O5^v	3.026 (3)	O1—H1^viii	1.44 (6)
Cs2—O1^vi	3.221 (2)	O1—H2^xv	2.625 (2)
Cs2—O2^i	3.167 (2)	O1—H2^xvi	3.362 (2)
Cs2—O3^vii	3.295 (2)	O2—O2^i	2.475 (3)
Cs2—O3^viii	3.289 (2)	O2—O2^xvii	2.464 (2)
Cs2—O4^iii	3.245 (3)	O2—H1^xviii	2.66 (5)
Cs2—O4^vii	3.393 (3)	O2—H2^ii	1.2320 (17)
Cs2—O5^iv	3.331 (3)	O2—H2^iii	3.447 (2)
Cs2—O6^ix	3.178 (3)	O3—O4	2.394 (3)
Cs2—O6^iv	3.339 (3)	O3—O5	2.424 (3)
Cs2—O6^viii	3.200 (3)	O3—O6	2.365 (4)
Cs2—H1	3.36 (5)	O3—H1^xix	1.19 (6)
Cs2—H1^x	3.28 (5)	O3—H3	2.70 (12)
Cs2—H3^iii	2.97 (11)	O3—H3^iv	3.24 (11)
Cs2—H3^vii	2.98 (10)	O4—O5	2.370 (4)
P1—O1	1.515 (2)	O4—O6	2.395 (4)
P1—O1^i	1.515 (2)	O4—O6^iv	3.030 (5)
P1—O2^xi	1.519 (2)	O4—H1^xix	2.96 (6)
P1—O2^xii	1.519 (2)	O4—H3	1.15 (10)
P1—O2^xiii	3.4553 (19)	O4—H3^iv	3.02 (10)
P1—O2^vi	3.4553 (19)	O5—O6	2.376 (4)
P1—H1^xiv	2.49 (6)	O5—H1^xix	2.75 (5)
P1—H1^viii	2.49 (6)	O5—H3	3.34 (10)
P1—H2^xv	2.3676 (6)	O6—H1^xix	3.47 (6)
P1—H2^xvi	2.3676 (6)	O6—H3	2.51 (9)
S1—O3^viii	1.507 (2)	O6—H3^iv	1.89 (10)
S1—O4^viii	1.462 (3)	H1—H2^xx	3.36 (5)
S1—O5^viii	1.434 (3)	H1—H3^xxi	3.46 (13)
S1—O6^viii	1.446 (3)	H3—H3^iv	2.32 (14)
S1—H1^vii	2.33 (6)
O1—Cs1—O1^i	43.49 (5)	O5—O3—H3^iv	91.4 (17)
O1—Cs1—O2	148.95 (5)	O6—O3—H1^xix	152 (2)
O1—Cs1—O2^i	149.31 (6)	O6—O3—H3	59 (2)
O1—Cs1—O4^ii	133.22 (6)	O6—O3—H3^iv	35.1 (16)
O1—Cs1—O4^iii	89.73 (6)	H1^xix—O3—H3	120 (3)
O1—Cs1—O5^ii	98.47 (6)	H1^xix—O3—H3^iv	163 (3)
O1—Cs1—O5^iii	60.14 (6)	H3—O3—H3^iv	45 (3)
O1—Cs1—O5^iv	66.81 (7)	Cs1^xxiii—O4—Cs2^xvi	83.69 (6)
O1—Cs1—O5^v	81.52 (7)	Cs1^xxiii—O4—Cs2^vii	128.21 (9)
O1^i—Cs1—O2	149.31 (6)	Cs1^xxiii—O4—S1^vi	99.25 (14)
O1^i—Cs1—O2^i	148.95 (5)	Cs1^xxiii—O4—O3	117.79 (13)
O1^i—Cs1—O4^ii	89.73 (6)	Cs1^xxiii—O4—O5	64.65 (9)
O1^i—Cs1—O4^iii	133.22 (6)	Cs1^xxiii—O4—O6	113.94 (12)
O1^i—Cs1—O5^ii	60.14 (6)	Cs1^xxiii—O4—O6^iv	144.64 (10)
O1^i—Cs1—O5^iii	98.47 (6)	Cs1^xxiii—O4—H1^xix	102.3 (10)
O1^i—Cs1—O5^iv	81.52 (7)	Cs1^xxiii—O4—H3	150 (5)
O1^i—Cs1—O5^v	66.81 (7)	Cs1^xxiii—O4—H3^iv	144.2 (18)
O2—Cs1—O2^i	44.94 (5)	Cs2^xvi—O4—Cs2^vii	98.14 (8)
O2—Cs1—O4^ii	70.54 (6)	Cs2^xvi—O4—S1^vi	149.48 (17)
O2—Cs1—O4^iii	69.91 (6)	Cs2^xvi—O4—O3	158.30 (14)
O2—Cs1—O5^ii	110.59 (6)	Cs2^xvi—O4—O5	138.11 (12)
O2—Cs1—O5^iii	89.83 (6)	Cs2^xvi—O4—O6	117.00 (14)
O2—Cs1—O5^iv	127.63 (7)	Cs2^xvi—O4—O6^iv	61.21 (8)
O2—Cs1—O5^v	85.87 (7)	Cs2^xvi—O4—H1^xix	158.4 (9)
O2^i—Cs1—O4^ii	69.91 (6)	Cs2^xvi—O4—H3	66 (5)
O2^i—Cs1—O4^iii	70.54 (6)	Cs2^xvi—O4—H3^iv	92 (2)
O2^i—Cs1—O5^ii	89.83 (6)	Cs2^vii—O4—S1^vi	103.39 (12)
O2^i—Cs1—O5^iii	110.59 (6)	Cs2^vii—O4—O3	66.87 (8)
O2^i—Cs1—O5^iv	85.87 (7)	Cs2^vii—O4—O5	122.69 (12)
O2^i—Cs1—O5^v	127.63 (7)	Cs2^vii—O4—O6	110.90 (12)
O4^ii—Cs1—O4^iii	137.05 (7)	Cs2^vii—O4—O6^iv	58.99 (8)
O4^ii—Cs1—O5^ii	42.05 (7)	Cs2^vii—O4—H1^xix	61.7 (9)
O4^ii—Cs1—O5^iii	151.73 (7)	Cs2^vii—O4—H3	60 (5)
O4^ii—Cs1—O5^iv	114.42 (7)	Cs2^vii—O4—H3^iv	87.6 (18)
O4^ii—Cs1—O5^v	78.45 (7)	S1^vi—O4—O3	36.91 (9)
O4^iii—Cs1—O5^ii	151.73 (7)	S1^vi—O4—O5	34.68 (10)
O4^iii—Cs1—O5^iii	42.05 (7)	S1^vi—O4—O6	34.34 (11)
O4^iii—Cs1—O5^iv	78.45 (7)	S1^vi—O4—O6^iv	113.03 (16)
O4^iii—Cs1—O5^v	114.42 (7)	S1^vi—O4—H1^xix	50.9 (9)
O5^ii—Cs1—O5^iii	158.25 (7)	S1^vi—O4—H3	107 (5)
O5^ii—Cs1—O5^iv	80.06 (7)	S1^vi—O4—H3^iv	68 (2)
O5^ii—Cs1—O5^v	93.60 (7)	O3—O4—O5	61.16 (11)
O5^iii—Cs1—O5^iv	93.60 (7)	O3—O4—O6	59.19 (11)
O5^iii—Cs1—O5^v	80.06 (7)	O3—O4—O6^iv	97.13 (12)
O5^iv—Cs1—O5^v	146.12 (8)	O3—O4—H1^xix	22.7 (10)
O1^vi—Cs2—O2^i	61.65 (5)	O3—O4—H3	92 (6)
O1^vi—Cs2—O3^vii	107.01 (5)	O3—O4—H3^iv	73 (2)
O1^vi—Cs2—O3^viii	146.21 (6)	O5—O4—O6	59.81 (12)
O1^vi—Cs2—O4^iii	119.57 (7)	O5—O4—O6^iv	146.71 (14)
O1^vi—Cs2—O4^vii	74.14 (6)	O5—O4—H1^xix	61.0 (9)
O1^vi—Cs2—O5^iv	60.13 (6)	O5—O4—H3	141 (5)
O1^vi—Cs2—O6^ix	92.66 (7)	O5—O4—H3^iv	98.3 (19)
O1^vi—Cs2—O6^iv	86.89 (6)	O6—O4—O6^iv	87.79 (14)
O1^vi—Cs2—O6^viii	171.03 (7)	O6—O4—H1^xix	79.9 (10)
O1^vi—Cs2—H1	25.1 (10)	O6—O4—H3	82 (5)
O1^vi—Cs2—H1^x	99.7 (9)	O6—O4—H3^iv	38.7 (19)
O1^vi—Cs2—H3^iii	140 (2)	O6^iv—O4—H1^xix	109.0 (10)
O1^vi—Cs2—H3^vii	82.1 (19)	O6^iv—O4—H3	6 (5)
O2^i—Cs2—O3^vii	67.54 (5)	O6^iv—O4—H3^iv	49.1 (19)
O2^i—Cs2—O3^viii	149.68 (5)	H1^xix—O4—H3	106 (6)
O2^i—Cs2—O4^iii	73.34 (7)	H1^xix—O4—H3^iv	95 (2)
O2^i—Cs2—O4^vii	72.32 (7)	H3—O4—H3^iv	44 (5)
O2^i—Cs2—O5^iv	82.11 (6)	Cs1^xxiii—O5—Cs1^iv	99.94 (8)
O2^i—Cs2—O6^ix	126.23 (7)	Cs1^xxiii—O5—Cs2^iv	120.03 (8)
O2^i—Cs2—O6^iv	123.67 (6)	Cs1^xxiii—O5—S1^vi	108.66 (13)
O2^i—Cs2—O6^viii	109.56 (7)	Cs1^xxiii—O5—O1^xvi	62.23 (6)
O2^i—Cs2—H1	85.5 (10)	Cs1^xxiii—O5—O3	124.07 (11)
O2^i—Cs2—H1^x	48.8 (9)	Cs1^xxiii—O5—O4	73.30 (9)
O2^i—Cs2—H3^iii	88 (2)	Cs1^xxiii—O5—O6	121.51 (13)
O2^i—Cs2—H3^vii	92 (2)	Cs1^xxiii—O5—H1^xix	112.4 (10)
O3^vii—Cs2—O3^viii	101.11 (5)	Cs1^xxiii—O5—H3	85.1 (17)
O3^vii—Cs2—O4^iii	89.05 (6)	Cs1^iv—O5—Cs2^iv	88.15 (7)
O3^vii—Cs2—O4^vii	41.92 (6)	Cs1^iv—O5—S1^vi	137.26 (15)
O3^vii—Cs2—O5^iv	149.11 (7)	Cs1^iv—O5—O1^xvi	91.02 (9)
O3^vii—Cs2—O6^ix	78.31 (7)	Cs1^iv—O5—O3	101.90 (11)
O3^vii—Cs2—O6^iv	165.77 (6)	Cs1^iv—O5—O4	145.52 (14)
O3^vii—Cs2—O6^viii	66.24 (7)	Cs1^iv—O5—O6	138.41 (13)
O3^vii—Cs2—H1	113.3 (8)	Cs1^iv—O5—H1^xix	82.3 (12)
O3^vii—Cs2—H1^x	20.9 (10)	Cs1^iv—O5—H3	149.7 (18)
O3^vii—Cs2—H3^iii	80.7 (18)	Cs2^iv—O5—S1^vi	103.41 (14)
O3^vii—Cs2—H3^vii	51 (2)	Cs2^iv—O5—O1^xvi	58.28 (6)
O3^viii—Cs2—O4^iii	78.63 (7)	Cs2^iv—O5—O3	111.55 (10)
O3^viii—Cs2—O4^vii	118.92 (7)	Cs2^iv—O5—O4	124.95 (14)
O3^viii—Cs2—O5^iv	102.45 (6)	Cs2^iv—O5—O6	69.31 (11)
O3^viii—Cs2—O6^ix	74.90 (7)	Cs2^iv—O5—H1^xix	127.5 (10)
O3^viii—Cs2—O6^iv	64.76 (6)	Cs2^iv—O5—H3	115.4 (17)
O3^viii—Cs2—O6^viii	42.73 (7)	S1^vi—O5—O1^xvi	130.21 (17)
O3^viii—Cs2—H1	124.2 (10)	S1^vi—O5—O3	35.50 (9)
O3^viii—Cs2—H1^x	113.0 (9)	S1^vi—O5—O4	35.45 (10)
O3^viii—Cs2—H3^iii	62 (2)	S1^vi—O5—O6	34.59 (11)
O3^viii—Cs2—H3^vii	102.4 (19)	S1^vi—O5—H1^xix	57.8 (12)
O4^iii—Cs2—O4^vii	128.13 (7)	S1^vi—O5—H3	23.7 (17)
O4^iii—Cs2—O5^iv	76.40 (7)	O1^xvi—O5—O3	163.61 (14)
O4^iii—Cs2—O6^ix	147.68 (7)	O1^xvi—O5—O4	113.49 (12)
O4^iii—Cs2—O6^iv	86.52 (8)	O1^xvi—O5—O6	104.58 (13)
O4^iii—Cs2—O6^viii	56.09 (8)	O1^xvi—O5—H1^xix	170.7 (12)
O4^iii—Cs2—H1	140.7 (9)	O1^xvi—O5—H3	117.2 (19)
O4^iii—Cs2—H1^x	75.5 (10)	O3—O5—O4	59.90 (11)
O4^iii—Cs2—H3^iii	20.8 (19)	O3—O5—O6	59.04 (12)
O4^iii—Cs2—H3^vii	139 (2)	O3—O5—H1^xix	25.6 (12)
O4^vii—Cs2—O5^iv	134.08 (7)	O3—O5—H3	53.0 (19)
O4^vii—Cs2—O6^ix	54.81 (8)	O4—O5—O6	60.62 (13)
O4^vii—Cs2—O6^iv	145.24 (8)	O4—O5—H1^xix	70.1 (12)
O4^vii—Cs2—O6^viii	102.13 (7)	O4—O5—H3	12.6 (17)
O4^vii—Cs2—H1	72.4 (8)	O6—O5—H1^xix	84.7 (12)
O4^vii—Cs2—H1^x	52.6 (10)	O6—O5—H3	48.6 (16)
O4^vii—Cs2—H3^iii	122.6 (18)	H1^xix—O5—H3	68 (2)
O4^vii—Cs2—H3^vii	20 (2)	Cs2^xi—O6—Cs2^iv	81.53 (8)
O5^iv—Cs2—O6^ix	127.22 (8)	Cs2^xi—O6—Cs2^vi	103.70 (8)
O5^iv—Cs2—O6^iv	41.74 (7)	Cs2^xi—O6—S1^vi	144.95 (17)
O5^iv—Cs2—O6^viii	122.41 (8)	Cs2^xi—O6—O3	165.27 (15)
O5^iv—Cs2—H1	68.0 (9)	Cs2^xi—O6—O4	114.68 (14)
O5^iv—Cs2—H1^x	128.5 (10)	Cs2^xi—O6—O4^iv	66.20 (9)
O5^iv—Cs2—H3^iii	92.9 (18)	Cs2^xi—O6—O5	129.86 (14)
O5^iv—Cs2—H3^vii	139.9 (19)	Cs2^xi—O6—H1^xix	170.6 (9)
O6^ix—Cs2—O6^iv	98.47 (8)	Cs2^xi—O6—H3	102 (3)
O6^ix—Cs2—O6^viii	91.67 (8)	Cs2^xi—O6—H3^iv	67 (3)
O6^ix—Cs2—H1	71.0 (10)	Cs2^iv—O6—Cs2^vi	105.75 (9)
O6^ix—Cs2—H1^x	98.1 (10)	Cs2^iv—O6—S1^vi	102.73 (15)
O6^ix—Cs2—H3^iii	126.9 (19)	Cs2^iv—O6—O3	112.95 (13)
O6^ix—Cs2—H3^vii	35 (2)	Cs2^iv—O6—O4	123.70 (13)
O6^iv—Cs2—O6^viii	100.24 (8)	Cs2^iv—O6—O4^iv	139.94 (12)
O6^iv—Cs2—H1	78.1 (8)	Cs2^iv—O6—O5	68.96 (10)
O6^iv—Cs2—H1^x	161.8 (10)	Cs2^iv—O6—H1^xix	106.8 (9)
O6^iv—Cs2—H3^iii	90.6 (18)	Cs2^iv—O6—H3	149 (2)
O6^iv—Cs2—H3^vii	131 (2)	Cs2^iv—O6—H3^iv	142 (3)
O6^viii—Cs2—H1	162.0 (10)	Cs2^vi—O6—S1^vi	108.32 (16)
O6^viii—Cs2—H1^x	71.9 (9)	Cs2^vi—O6—O3	70.64 (9)
O6^viii—Cs2—H3^iii	35.4 (19)	Cs2^vi—O6—O4	119.80 (14)
O6^viii—Cs2—H3^vii	97.0 (19)	Cs2^vi—O6—O4^iv	62.70 (7)
H1—Cs2—H1^x	114.5 (12)	Cs2^vi—O6—O5	122.52 (14)
H1—Cs2—H3^iii	161 (2)	Cs2^vi—O6—H1^xix	78.6 (8)
H1—Cs2—H3^vii	72 (2)	Cs2^vi—O6—H3	103 (2)
H1^x—Cs2—H3^iii	74 (2)	Cs2^vi—O6—H3^iv	66 (3)
H1^x—Cs2—H3^vii	67 (2)	S1^vi—O6—O3	37.68 (10)
H3^iii—Cs2—H3^vii	127 (3)	S1^vi—O6—O4	34.76 (11)
O1—P1—O1^i	110.04 (13)	S1^vi—O6—O4^iv	117.34 (18)
O1—P1—O2^xi	108.95 (11)	S1^vi—O6—O5	34.26 (10)
O1—P1—O2^xii	109.87 (12)	S1^vi—O6—H1^xix	30.2 (8)
O1—P1—O2^xiii	70.37 (9)	S1^vi—O6—H3	57 (3)
O1—P1—O2^vi	120.05 (9)	S1^vi—O6—H3^iv	115 (3)
O1—P1—H1^xiv	114.6 (11)	O3—O6—O4	60.38 (11)
O1—P1—H1^viii	31.7 (13)	O3—O6—O4^iv	99.48 (13)
O1—P1—H2^xv	81.90 (8)	O3—O6—O5	61.49 (12)
O1—P1—H2^xvi	118.33 (9)	O3—O6—H1^xix	9.2 (8)
O1^i—P1—O2^xi	109.87 (12)	O3—O6—H3	67 (3)
O1^i—P1—O2^xii	108.95 (11)	O3—O6—H3^iv	99 (3)
O1^i—P1—O2^xiii	120.05 (9)	O4—O6—O4^iv	92.21 (14)
O1^i—P1—O2^vi	70.37 (9)	O4—O6—O5	59.57 (12)
O1^i—P1—H1^xiv	31.7 (13)	O4—O6—H1^xix	57.2 (9)
O1^i—P1—H1^viii	114.6 (11)	O4—O6—H3	27 (2)
O1^i—P1—H2^xv	118.33 (9)	O4—O6—H3^iv	89 (3)
O1^i—P1—H2^xvi	81.90 (8)	O4^iv—O6—O5	150.79 (16)
O2^xi—P1—O2^xii	109.14 (12)	O4^iv—O6—H1^xix	107.8 (9)
O2^xi—P1—O2^xiii	38.85 (8)	O4^iv—O6—H3	65 (2)
O2^xi—P1—O2^vi	127.74 (8)	O4^iv—O6—H3^iv	4 (3)
O2^xi—P1—H1^xiv	79.3 (12)	O5—O6—H1^xix	52.3 (8)
O2^xi—P1—H1^viii	128.8 (12)	O5—O6—H3	86 (2)
O2^xi—P1—H2^xv	27.24 (7)	O5—O6—H3^iv	148 (3)
O2^xi—P1—H2^xvi	123.49 (8)	H1^xix—O6—H3	69 (3)
O2^xii—P1—O2^xiii	127.74 (8)	H1^xix—O6—H3^iv	107 (3)
O2^xii—P1—O2^vi	38.85 (8)	H3—O6—H3^iv	62 (4)
O2^xii—P1—H1^xiv	128.8 (12)	Cs2—H1—Cs2^xxiv	98.1 (13)
O2^xii—P1—H1^viii	79.3 (12)	Cs2—H1—P1^xiv	95.9 (17)
O2^xii—P1—H2^xv	123.49 (8)	Cs2—H1—S1^vii	132 (2)
O2^xii—P1—H2^xvi	27.24 (7)	Cs2—H1—O1^xiv	111.4 (17)
O2^xiii—P1—O2^vi	163.46 (5)	Cs2—H1—O1^vi	72 (2)
O2^xiii—P1—H1^xiv	91.1 (13)	Cs2—H1—O2^xviii	112.0 (17)
O2^xiii—P1—H1^viii	95.2 (12)	Cs2—H1—O3^xxi	100 (3)
O2^xiii—P1—H2^xv	11.61 (3)	Cs2—H1—O4^xxi	147.1 (19)
O2^xiii—P1—H2^xvi	153.62 (5)	Cs2—H1—O5^xxi	137.1 (17)
O2^vi—P1—H1^xiv	95.2 (12)	Cs2—H1—O6^xxi	113.8 (14)
O2^vi—P1—H1^viii	91.1 (13)	Cs2—H1—H2^xx	131.7 (16)
O2^vi—P1—H2^xv	153.62 (5)	Cs2—H1—H3^xxi	129 (2)
O2^vi—P1—H2^xvi	11.61 (3)	Cs2^xxiv—H1—P1^xiv	94.7 (14)
H1^xiv—P1—H1^viii	135.3 (16)	Cs2^xxiv—H1—S1^vii	89.1 (18)
H1^xiv—P1—H2^xv	87.4 (13)	Cs2^xxiv—H1—O1^xiv	109.1 (14)
H1^xiv—P1—H2^xvi	105.5 (12)	Cs2^xxiv—H1—O1^vi	120 (2)
H1^viii—P1—H2^xv	105.5 (12)	Cs2^xxiv—H1—O2^xviii	63.4 (10)
H1^viii—P1—H2^xvi	87.4 (13)	Cs2^xxiv—H1—O3^xxi	80 (3)
H2^xv—P1—H2^xvi	146.18 (4)	Cs2^xxiv—H1—O4^xxi	65.7 (11)
O3^viii—S1—O4^viii	107.46 (14)	Cs2^xxiv—H1—O5^xxi	114.5 (19)
O3^viii—S1—O5^viii	110.96 (15)	Cs2^xxiv—H1—O6^xxi	90.7 (15)
O3^viii—S1—O6^viii	106.40 (15)	Cs2^xxiv—H1—H2^xx	66.3 (9)
O3^viii—S1—H1^vii	26.6 (13)	Cs2^xxiv—H1—H3^xxi	52.5 (17)
O3^viii—S1—H3^iii	92 (2)	P1^xiv—H1—S1^vii	131 (2)
O3^viii—S1—H3^viii	95 (3)	P1^xiv—H1—O1^xiv	23.8 (5)
O4^viii—S1—O5^viii	109.86 (16)	P1^xiv—H1—O1^vi	33.5 (12)
O4^viii—S1—O6^viii	110.89 (19)	P1^xiv—H1—O2^xviii	34.1 (7)
O4^viii—S1—H1^vii	100.0 (12)	P1^xiv—H1—O3^xxi	164 (4)
O4^viii—S1—H3^iii	83 (2)	P1^xiv—H1—O4^xxi	113.1 (18)
O4^viii—S1—H3^viii	31 (3)	P1^xiv—H1—O5^xxi	107.9 (18)
O5^viii—S1—O6^viii	111.15 (18)	P1^xiv—H1—O6^xxi	148.8 (19)
O5^viii—S1—H1^vii	90.8 (13)	P1^xiv—H1—H2^xx	44.8 (8)
O5^viii—S1—H3^iii	147.2 (19)	P1^xiv—H1—H3^xxi	123 (2)
O5^viii—S1—H3^viii	140 (3)	S1^vii—H1—O1^xiv	110.7 (17)
O6^viii—S1—H1^vii	131.7 (12)	S1^vii—H1—O1^vi	142 (3)
O6^viii—S1—H3^iii	37.5 (19)	S1^vii—H1—O2^xviii	114 (2)
O6^viii—S1—H3^viii	88 (3)	S1^vii—H1—O3^xxi	34.4 (16)
H1^vii—S1—H3^iii	117 (2)	S1^vii—H1—O4^xxi	29.1 (7)
H1^vii—S1—H3^viii	102 (3)	S1^vii—H1—O5^xxi	31.4 (6)
H3^iii—S1—H3^viii	54 (3)	S1^vii—H1—O6^xxi	18.2 (5)
Cs1—O1—Cs2^viii	118.76 (6)	S1^vii—H1—H2^xx	94.7 (16)
Cs1—O1—P1	103.23 (10)	S1^vii—H1—H3^xxi	36.7 (17)
Cs1—O1—O1^i	68.26 (7)	O1^xiv—H1—O1^vi	39.9 (15)
Cs1—O1—O2^xi	118.28 (9)	O1^xiv—H1—O2^xviii	46.0 (8)
Cs1—O1—O2^xii	117.83 (8)	O1^xiv—H1—O3^xxi	145 (3)
Cs1—O1—O2^xiii	116.52 (8)	O1^xiv—H1—O4^xxi	101.1 (14)
Cs1—O1—O3^iv	90.50 (8)	O1^xiv—H1—O5^xxi	84.5 (13)
Cs1—O1—O5^iii	57.63 (6)	O1^xiv—H1—O6^xxi	126.9 (15)
Cs1—O1—H1^xiv	68.6 (8)	O1^xiv—H1—H2^xx	45.6 (7)
Cs1—O1—H1^viii	97.2 (19)	O1^xiv—H1—H3^xxi	117 (2)
Cs1—O1—H2^xv	120.09 (8)	O1^vi—H1—O2^xviii	67.0 (19)
Cs1—O1—H2^xvi	101.27 (5)	O1^vi—H1—O3^xxi	158 (4)
Cs2^viii—O1—P1	132.19 (12)	O1^vi—H1—O4^xxi	141 (3)
Cs2^viii—O1—O1^i	157.54 (11)	O1^vi—H1—O5^xxi	110 (3)
Cs2^viii—O1—O2^xi	100.21 (8)	O1^vi—H1—O6^xxi	148 (3)
Cs2^viii—O1—O2^xii	122.50 (9)	O1^vi—H1—H2^xx	78 (2)
Cs2^viii—O1—O2^xiii	58.36 (5)	O1^vi—H1—H3^xxi	156 (3)
Cs2^viii—O1—O3^iv	79.87 (7)	O2^xviii—H1—O3^xxi	134 (4)
Cs2^viii—O1—O5^iii	61.59 (6)	O2^xviii—H1—O4^xxi	86.9 (15)
Cs2^viii—O1—H1^xiv	137.0 (9)	O2^xviii—H1—O5^xxi	107.4 (17)
Cs2^viii—O1—H1^viii	83 (2)	O2^xviii—H1—O6^xxi	129.8 (19)
Cs2^viii—O1—H2^xv	75.89 (5)	O2^xviii—H1—H2^xx	19.6 (4)
Cs2^viii—O1—H2^xvi	137.25 (8)	O2^xviii—H1—H3^xxi	91 (2)
P1—O1—O1^i	34.98 (8)	O3^xxi—H1—O4^xxi	51 (2)
P1—O1—O2^xi	35.58 (7)	O3^xxi—H1—O5^xxi	62 (2)
P1—O1—O2^xii	35.12 (7)	O3^xxi—H1—O6^xxi	18.5 (16)
P1—O1—O2^xiii	83.79 (10)	O3^xxi—H1—H2^xx	120 (3)
P1—O1—O3^iv	123.74 (13)	O3^xxi—H1—H3^xxi	43 (3)
P1—O1—O5^iii	145.39 (14)	O4^xxi—H1—O5^xxi	48.9 (9)
P1—O1—H1^xiv	41.6 (8)	O4^xxi—H1—O6^xxi	42.9 (8)
P1—O1—H1^viii	115 (2)	O4^xxi—H1—H2^xx	69.9 (11)
P1—O1—H2^xv	63.26 (8)	O4^xxi—H1—H3^xxi	18.7 (16)
P1—O1—H2^xvi	38.31 (6)	O5^xxi—H1—O6^xxi	43.1 (8)
O1^i—O1—O2^xi	60.20 (9)	O5^xxi—H1—H2^xx	88.4 (14)
O1^i—O1—O2^xii	59.63 (9)	O5^xxi—H1—H3^xxi	64.0 (19)
O1^i—O1—O2^xiii	99.19 (10)	O6^xxi—H1—H2^xx	111.9 (15)
O1^i—O1—O3^iv	122.35 (11)	O6^xxi—H1—H3^xxi	42.6 (17)
O1^i—O1—O5^iii	118.03 (11)	H2^xx—H1—H3^xxi	78 (2)
O1^i—O1—H1^xiv	21.8 (9)	P1^xxv—H2—P1^xxvi	180.0 (5)
O1^i—O1—H1^viii	118 (2)	P1^xxv—H2—O1^xxv	34.85 (5)
O1^i—O1—H2^xv	82.29 (9)	P1^xxv—H2—O1^iii	23.37 (4)
O1^i—O1—H2^xvi	50.68 (6)	P1^xxv—H2—O1^xxvi	145.15 (5)
O2^xi—O1—O2^xii	59.98 (8)	P1^xxv—H2—O1^xxvii	156.63 (4)
O2^xi—O1—O2^xiii	48.36 (6)	P1^xxv—H2—O2^xxiii	34.35 (10)
O2^xi—O1—O3^iv	145.22 (12)	P1^xxv—H2—O2^xvi	21.56 (4)
O2^xi—O1—O5^iii	123.58 (11)	P1^xxv—H2—O2^xxviii	145.65 (10)
O2^xi—O1—H1^xiv	50.9 (8)	P1^xxv—H2—O2^xxix	158.44 (4)
O2^xi—O1—H1^viii	135.6 (19)	P1^xxv—H2—H1^xxx	132.2 (10)
O2^xi—O1—H2^xv	27.78 (5)	P1^xxv—H2—H1^vii	47.8 (10)
O2^xi—O1—H2^xvi	70.58 (6)	P1^xxvi—H2—O1^xxv	145.15 (5)
O2^xii—O1—O2^xiii	103.47 (9)	P1^xxvi—H2—O1^iii	156.63 (4)
O2^xii—O1—O3^iv	90.32 (10)	P1^xxvi—H2—O1^xxvi	34.85 (5)
O2^xii—O1—O5^iii	174.88 (11)	P1^xxvi—H2—O1^xxvii	23.37 (4)
O2^xii—O1—H1^xiv	74.4 (9)	P1^xxvi—H2—O2^xxiii	145.65 (10)
O2^xii—O1—H1^viii	81 (2)	P1^xxvi—H2—O2^xvi	158.44 (4)
O2^xii—O1—H2^xv	84.83 (8)	P1^xxvi—H2—O2^xxviii	34.35 (10)
O2^xii—O1—H2^xvi	17.18 (4)	P1^xxvi—H2—O2^xxix	21.56 (4)
O2^xiii—O1—O3^iv	137.14 (10)	P1^xxvi—H2—H1^xxx	47.8 (10)
O2^xiii—O1—O5^iii	81.25 (8)	P1^xxvi—H2—H1^vii	132.2 (10)
O2^xiii—O1—H1^xiv	80.0 (9)	O1^xxv—H2—O1^iii	47.03 (6)
O2^xiii—O1—H1^viii	137 (2)	O1^xxv—H2—O1^xxvi	180.0 (5)
O2^xiii—O1—H2^xv	20.58 (4)	O1^xxv—H2—O1^xxvii	132.97 (6)
O2^xiii—O1—H2^xvi	117.55 (8)	O1^xxv—H2—O2^xxiii	69.07 (11)
O3^iv—O1—O5^iii	87.43 (10)	O1^xxv—H2—O2^xvi	45.85 (6)
O3^iv—O1—H1^xiv	142.8 (9)	O1^xxv—H2—O2^xxviii	110.93 (11)
O3^iv—O1—H1^viii	9.9 (19)	O1^xxv—H2—O2^xxix	134.15 (6)
O3^iv—O1—H2^xv	147.51 (11)	O1^xxv—H2—H1^xxx	111.7 (10)
O3^iv—O1—H2^xvi	85.73 (8)	O1^xxv—H2—H1^vii	68.3 (10)
O5^iii—O1—H1^xiv	104.8 (9)	O1^iii—H2—O1^xxvi	132.97 (6)
O5^iii—O1—H1^viii	97 (2)	O1^iii—H2—O1^xxvii	180.0 (5)
O5^iii—O1—H2^xv	99.51 (8)	O1^iii—H2—O2^xxiii	36.55 (10)
O5^iii—O1—H2^xvi	157.76 (9)	O1^iii—H2—O2^xvi	42.50 (5)
H1^xiv—O1—H1^viii	140 (2)	O1^iii—H2—O2^xxviii	143.45 (10)
H1^xiv—O1—H2^xv	66.1 (9)	O1^iii—H2—O2^xxix	137.50 (5)
H1^xiv—O1—H2^xvi	69.6 (9)	O1^iii—H2—H1^xxx	155.3 (10)
H1^viii—O1—H2^xv	142.5 (19)	O1^iii—H2—H1^vii	24.7 (10)
H1^viii—O1—H2^xvi	77 (2)	O1^xxvi—H2—O1^xxvii	47.03 (6)
H2^xv—O1—H2^xvi	97.59 (7)	O1^xxvi—H2—O2^xxiii	110.93 (11)
Cs1—O2—Cs2^i	87.44 (5)	O1^xxvi—H2—O2^xvi	134.15 (6)
Cs1—O2—P1^ix	102.96 (9)	O1^xxvi—H2—O2^xxviii	69.07 (11)
Cs1—O2—P1^xiii	101.14 (5)	O1^xxvi—H2—O2^xxix	45.85 (6)
Cs1—O2—O1^ix	117.72 (9)	O1^xxvi—H2—H1^xxx	68.3 (10)
Cs1—O2—O1^xxii	117.27 (8)	O1^xxvi—H2—H1^vii	111.7 (10)
Cs1—O2—O1^xiii	87.55 (6)	O1^xxvii—H2—O2^xxiii	143.45 (10)
Cs1—O2—O2^i	67.53 (6)	O1^xxvii—H2—O2^xvi	137.50 (5)
Cs1—O2—O2^xvii	114.16 (8)	O1^xxvii—H2—O2^xxviii	36.55 (10)
Cs1—O2—H1^xviii	129.4 (11)	O1^xxvii—H2—O2^xxix	42.50 (5)
Cs1—O2—H2^ii	114.16 (11)	O1^xxvii—H2—H1^xxx	24.7 (10)
Cs1—O2—H2^iii	71.46 (4)	O1^xxvii—H2—H1^vii	155.3 (10)
Cs2^i—O2—P1^ix	128.08 (9)	O2^xxiii—H2—O2^xvi	31.11 (11)
Cs2^i—O2—P1^xiii	82.80 (5)	O2^xxiii—H2—O2^xxviii	180.0 (5)
Cs2^i—O2—O1^ix	150.13 (10)	O2^xxiii—H2—O2^xxix	148.89 (11)
Cs2^i—O2—O1^xxii	95.02 (8)	O2^xxiii—H2—H1^xxx	133.4 (9)
Cs2^i—O2—O1^xiii	59.99 (6)	O2^xxiii—H2—H1^vii	46.6 (9)
Cs2^i—O2—O2^i	123.94 (8)	O2^xvi—H2—O2^xxviii	148.89 (11)
Cs2^i—O2—O2^xvii	101.80 (8)	O2^xvi—H2—O2^xxix	180.0 (5)
Cs2^i—O2—H1^xviii	67.8 (12)	O2^xvi—H2—H1^xxx	115.3 (10)
Cs2^i—O2—H2^ii	101.80 (11)	O2^xvi—H2—H1^vii	64.7 (10)
Cs2^i—O2—H2^iii	111.03 (5)	O2^xxviii—H2—O2^xxix	31.11 (11)
P1^ix—O2—P1^xiii	141.15 (10)	O2^xxviii—H2—H1^xxx	46.6 (9)
P1^ix—O2—O1^ix	35.47 (7)	O2^xxviii—H2—H1^vii	133.4 (9)
P1^ix—O2—O1^xxii	35.01 (7)	O2^xxix—H2—H1^xxx	64.7 (10)
P1^ix—O2—O1^xiii	166.47 (11)	O2^xxix—H2—H1^vii	115.3 (10)
P1^ix—O2—O2^i	35.43 (7)	H1^xxx—H2—H1^vii	180.0 (5)
P1^ix—O2—O2^xvii	118.40 (11)	Cs2^xvi—H3—Cs2^vii	115 (3)
P1^ix—O2—H1^xviii	66.7 (13)	Cs2^xvi—H3—S1^xvi	85 (3)
P1^ix—O2—H2^ii	118.40 (15)	Cs2^xvi—H3—S1^vi	127 (4)
P1^ix—O2—H2^iii	34.95 (5)	Cs2^xvi—H3—O3	155 (4)
P1^xiii—O2—O1^ix	105.84 (7)	Cs2^xvi—H3—O3^iv	64 (2)
P1^xiii—O2—O1^xxii	141.44 (9)	Cs2^xvi—H3—O4	93 (6)
P1^xiii—O2—O1^xiii	25.84 (4)	Cs2^xvi—H3—O4^iv	108 (4)
P1^xiii—O2—O2^i	148.59 (9)	Cs2^xvi—H3—O5	113 (3)
P1^xiii—O2—O2^xvii	22.75 (5)	Cs2^xvi—H3—O6	123 (4)
P1^xiii—O2—H1^xviii	117.5 (12)	Cs2^xvi—H3—O6^iv	79 (4)
P1^xiii—O2—H2^ii	22.75 (7)	Cs2^xvi—H3—H1^xix	143 (3)
P1^xiii—O2—H2^iii	163.44 (7)	Cs2^xvi—H3—H3^iv	116 (5)
O1^ix—O2—O1^xxii	60.17 (8)	Cs2^vii—H3—S1^xvi	100 (3)
O1^ix—O2—O1^xiii	131.64 (9)	Cs2^vii—H3—S1^vi	102 (4)
O1^ix—O2—O2^i	60.29 (8)	Cs2^vii—H3—O3	71 (3)
O1^ix—O2—O2^xvii	83.15 (9)	Cs2^vii—H3—O3^iv	124 (3)
O1^ix—O2—H1^xviii	83.2 (12)	Cs2^vii—H3—O4	101 (6)
O1^ix—O2—H2^ii	83.15 (11)	Cs2^vii—H3—O4^iv	103 (3)
O1^ix—O2—H2^iii	66.92 (7)	Cs2^vii—H3—O5	107 (3)
O1^xxii—O2—O1^xiii	145.13 (11)	Cs2^vii—H3—O6	121 (4)
O1^xxii—O2—O2^i	59.73 (8)	Cs2^vii—H3—O6^iv	78 (3)
O1^xxii—O2—O2^xvii	126.27 (10)	Cs2^vii—H3—H1^xix	61 (2)
O1^xxii—O2—H1^xviii	32.2 (13)	Cs2^vii—H3—H3^iv	113 (4)
O1^xxii—O2—H2^ii	126.27 (13)	S1^xvi—H3—S1^vi	126 (4)
O1^xxii—O2—H2^iii	49.32 (6)	S1^xvi—H3—O3	119 (4)
O1^xiii—O2—O2^i	153.70 (10)	S1^xvi—H3—O3^iv	27.7 (11)
O1^xiii—O2—O2^xvii	48.49 (7)	S1^xvi—H3—O4	158 (7)
O1^xiii—O2—H1^xviii	113.2 (13)	S1^xvi—H3—O4^iv	28.8 (10)
O1^xiii—O2—H2^ii	48.49 (8)	S1^xvi—H3—O5	137 (3)
O1^xiii—O2—H2^iii	157.99 (7)	S1^xvi—H3—O6	92 (3)
O2^i—O2—O2^xvii	133.99 (11)	S1^xvi—H3—O6^iv	27.8 (16)
O2^i—O2—H1^xviii	90.1 (13)	S1^xvi—H3—H1^xix	132 (4)
O2^i—O2—H2^ii	133.99 (15)	S1^xvi—H3—H3^iv	47 (3)
O2^i—O2—H2^iii	14.90 (5)	S1^vi—H3—O3	33.8 (18)
O2^xvii—O2—H1^xviii	113.8 (12)	S1^vi—H3—O3^iv	124 (4)
O2^xvii—O2—H2^ii	0.0 (5)	S1^vi—H3—O4	41 (4)
O2^xvii—O2—H2^iii	147.02 (10)	S1^vi—H3—O4^iv	98 (3)
H1^xviii—O2—H2^ii	113.8 (12)	S1^vi—H3—O5	15.8 (11)
H1^xviii—O2—H2^iii	77.3 (13)	S1^vi—H3—O6	35.1 (15)
H2^ii—O2—H2^iii	147.02 (13)	S1^vi—H3—O6^iv	148 (5)
Cs2^vii—O3—Cs2^vi	104.74 (6)	S1^vi—H3—H1^xix	41 (2)
Cs2^vii—O3—S1^vi	106.45 (11)	S1^vi—H3—H3^iv	79 (4)
Cs2^vii—O3—O1^iv	90.13 (8)	O3—H3—O3^iv	135 (3)
Cs2^vii—O3—O4	71.22 (9)	O3—H3—O4	62 (5)
Cs2^vii—O3—O5	124.65 (10)	O3—H3—O4^iv	93 (3)
Cs2^vii—O3—O6	115.01 (12)	O3—H3—O5	45.8 (16)
Cs2^vii—O3—H1^xix	79 (2)	O3—H3—O6	54 (2)
Cs2^vii—O3—H3	59 (2)	O3—H3—O6^iv	125 (5)
Cs2^vii—O3—H3^iv	85.6 (16)	O3—H3—H1^xix	17.4 (12)
Cs2^vi—O3—S1^vi	102.55 (11)	O3—H3—H3^iv	80 (4)
Cs2^vi—O3—O1^iv	129.39 (9)	O3^iv—H3—O4	135 (6)
Cs2^vi—O3—O4	116.59 (12)	O3^iv—H3—O4^iv	44.8 (15)
Cs2^vi—O3—O5	117.53 (11)	O3^iv—H3—O5	126 (3)
Cs2^vi—O3—O6	66.63 (9)	O3^iv—H3—O6	90 (3)
Cs2^vi—O3—H1^xix	136 (2)	O3^iv—H3—O6^iv	46 (3)
Cs2^vi—O3—H3	97 (2)	O3^iv—H3—H1^xix	152 (3)
Cs2^vi—O3—H3^iv	54.0 (18)	O3^iv—H3—H3^iv	55 (4)
S1^vi—O3—O1^iv	119.34 (12)	O4—H3—O4^iv	136 (6)
S1^vi—O3—O4	35.63 (9)	O4—H3—O5	27 (3)
S1^vi—O3—O5	33.54 (9)	O4—H3—O6	71 (5)
S1^vi—O3—O6	35.92 (9)	O4—H3—O6^iv	170 (8)
S1^vi—O3—H1^xix	119 (2)	O4—H3—H1^xix	55 (5)
S1^vi—O3—H3	51 (2)	O4—H3—H3^iv	116 (7)
S1^vi—O3—H3^iv	60.2 (17)	O4^iv—H3—O5	111 (3)
O1^iv—O3—O4	114.01 (12)	O4^iv—H3—O6	66 (2)
O1^iv—O3—O5	89.29 (11)	O4^iv—H3—O6^iv	53 (2)
O1^iv—O3—O6	147.19 (14)	O4^iv—H3—H1^xix	108 (3)
O1^iv—O3—H1^xix	12 (2)	O4^iv—H3—H3^iv	20 (3)
O1^iv—O3—H3	131 (2)	O5—H3—O6	45.2 (17)
O1^iv—O3—H3^iv	175.3 (17)	O5—H3—O6^iv	163 (5)
O4—O3—O5	58.94 (11)	O5—H3—H1^xix	47.7 (17)
O4—O3—O6	60.43 (12)	O5—H3—H3^iv	91 (4)
O4—O3—H1^xix	106 (3)	O6—H3—O6^iv	118 (4)
O4—O3—H3	25 (2)	O6—H3—H1^xix	69 (3)
O4—O3—H3^iv	62.6 (18)	O6—H3—H3^iv	46 (3)
O5—O3—O6	59.48 (12)	O6^iv—H3—H1^xix	129 (5)
O5—O3—H1^xix	93 (2)	O6^iv—H3—H3^iv	72 (4)
O5—O3—H3	81 (2)	H1^xix—H3—H3^iv	97 (5)

Symmetry codes: (i) −x+1, y, −z+1/2; (ii) x+1/2, y−1/2, z; (iii) −x+1/2, y−1/2, −z+1/2; (iv) −x+1/2, −y+3/2, −z+1; (v) x+1/2, −y+3/2, z−1/2; (vi) x, −y+1, z+1/2; (vii) −x+1/2, −y+1/2, −z+1; (viii) x, −y+1, z−1/2; (ix) x, y−1, z; (x) x, −y, z−1/2; (xi) x, y+1, z; (xii) −x+1, y+1, −z+1/2; (xiii) −x+1, −y+1, −z; (xiv) −x+1, −y+1, −z+1; (xv) x+1/2, y+1/2, z; (xvi) −x+1/2, y+1/2, −z+1/2; (xvii) −x+1, −y, −z; (xviii) −x+1, −y, −z+1; (xix) −x+1/2, y+1/2, −z+3/2; (xx) x+1/2, y−1/2, z+1; (xxi) −x+1/2, y−1/2, −z+3/2; (xxii) −x+1, y−1, −z+1/2; (xxiii) x−1/2, y+1/2, z; (xxiv) x, −y, z+1/2; (xxv) x−1/2, y−1/2, z; (xxvi) −x+1/2, −y+3/2, −z; (xxvii) x−1/2, −y+3/2, z−1/2; (xxviii) −x+1/2, −y+1/2, −z; (xxix) x−1/2, −y+1/2, z−1/2; (xxx) x−1/2, y+1/2, z−1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3^xxi—H1···O1^vi	1.19 (6)	1.44 (6)	2.584 (3)	158 (4)
O2^xxiii—H2···O2^xxviii	1.2320 (17)	1.2320 (17)	2.464 (2)	180
O4—H3···O6^iv	1.15 (10)	1.89 (10)	3.030 (5)	170 (8)

Symmetry codes: (iv) −x+1/2, −y+3/2, −z+1; (vi) x, −y+1, z+1/2; (xxi) −x+1/2, y−1/2, −z+3/2; (xxiii) x−1/2, y+1/2, z; (xxviii) −x+1/2, −y+1/2, −z.

(II)

Crystal data

Cs12H15O48P3S9	F(000) = 1248
Mr = 2759.49	Dx = 3.301 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 14821 reflections
a = 19.9445 (19) Å	θ = 4.1–73.1°
b = 7.8565 (5) Å	µ = 8.31 mm^−1
c = 8.9945 (9) Å	T = 293 K
β = 100.119 (8)°	, colourless
V = 1387.5 (2) Å^3	0.24 × 0.24 × 0.24 × 0.12 (radius) mm
Z = 1

Data collection

Oxford Diffraction CCD diffractometer	14194 independent reflections
Radiation source: X-ray tube	2258 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.031
w scans	θmax = 73.1°, θmin = 4.1°
Absorption correction: for a sphere Jana2006 (Petricek, Dusek & Palatinus, 2000)	h = −52→53
Tmin = 0.483, Tmax = 0.523	k = −20→20
62183 measured reflections	l = −23→22

Refinement

Refinement on F	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.022	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0001F^2)
wR(F^2) = 0.021	(Δ/σ)max = 1.904
S = 1.08	Δρmax = 0.34 e Å^−3
2258 reflections	Δρmin = −0.44 e Å^−3
105 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 1290 (40)
0 constraints

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cs1	0.5	0.40344 (3)	0.25	0.03905 (7)
Cs2	0.323369 (9)	0.13514 (3)	0.38286 (5)	0.04850 (12)
P1	0.5	0.90857 (13)	0.25	0.0276 (3)	0.75
S2	0.5	0.908573	0.25	0.0276	0.25
S1	0.15907 (3)	0.12937 (7)	0.07001 (7)	0.03589 (17)
O1	0.44252 (10)	0.7995 (2)	0.17145 (19)	0.0446 (6)
O2	0.52501 (9)	0.0214 (2)	0.13479 (17)	0.0366 (5)
O3	0.16651 (10)	0.7693 (2)	0.7169 (2)	0.0455 (6)
O4	0.14715 (17)	0.7482 (3)	0.4467 (3)	0.0669 (10)
O5	0.10256 (12)	0.9859 (3)	0.5589 (2)	0.0591 (8)
O6	0.22242 (12)	0.9616 (3)	0.5774 (3)	0.0751 (9)
H1	0.384 (3)	0.245 (8)	0.744 (7)	0.18 (2)*
H2	0	0.5	0	0.09 (2)*	0.75
H3	0.182 (4)	0.711 (10)	0.472 (10)	0.07 (3)*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.03618 (11)	0.03228 (11)	0.04782 (15)	0	0.00497 (10)	0
Cs2	0.03280 (8)	0.0408 (2)	0.0696 (3)	0.00229 (7)	0.00245 (15)	−0.00578 (16)
P1	0.0359 (6)	0.0280 (4)	0.0184 (5)	0	0.0034 (4)	0
S2	0.035907	0.028026	0.018436	0	0.003352	0
S1	0.0313 (3)	0.0354 (3)	0.0415 (3)	0.0018 (2)	0.0078 (2)	−0.0015 (2)
O1	0.0534 (12)	0.0460 (9)	0.0333 (9)	−0.0185 (8)	0.0046 (8)	−0.0021 (7)
O2	0.0437 (10)	0.0427 (8)	0.0229 (8)	−0.0133 (7)	0.0042 (7)	−0.0009 (6)
O3	0.0383 (10)	0.0558 (10)	0.0408 (10)	−0.0029 (8)	0.0024 (8)	0.0134 (8)
O4	0.097 (2)	0.0572 (13)	0.0430 (12)	0.0161 (13)	0.0026 (13)	−0.0120 (10)
O5	0.0613 (14)	0.0619 (12)	0.0546 (12)	0.0238 (10)	0.0115 (11)	0.0056 (10)
O6	0.0484 (13)	0.0890 (16)	0.0827 (17)	−0.0312 (12)	−0.0025 (12)	0.0362 (14)

Geometric parameters (Å, º)

Cs1—O1	3.3485 (18)	S1—O3^viii	1.527 (2)
Cs1—O1^i	3.3485 (18)	S1—O4^viii	1.456 (2)
Cs1—O2	3.2427 (17)	S1—O5^viii	1.436 (2)
Cs1—O2^i	3.2427 (17)	S1—O6^viii	1.443 (2)
Cs1—O4^ii	3.377 (3)	S1—H1^vii	2.24 (7)
Cs1—O4^iii	3.377 (3)	S1—H3^iii	3.33 (8)
Cs1—O5^ii	3.213 (2)	S1—H3^viii	1.65 (8)
Cs1—O5^iii	3.213 (2)	O1—O1^i	2.473 (3)
Cs1—O5^iv	3.022 (2)	O1—O2^x	2.458 (3)
Cs1—O5^v	3.022 (2)	O1—O2^xi	2.469 (2)
Cs2—O1^vi	3.2375 (18)	O1—O2^xv	3.258 (3)
Cs2—O2^i	3.1840 (19)	O1—O3^iv	2.607 (3)
Cs2—O3^vii	3.3175 (19)	O1—O5^iii	3.243 (3)
Cs2—O3^viii	3.3073 (19)	O1—H1^viii	1.47 (7)
Cs2—O4^iii	3.245 (3)	O1—H2^xiii	2.6065 (19)
Cs2—O4^vii	3.383 (2)	O1—H2^xiv	3.3671 (18)
Cs2—O5^iv	3.324 (2)	O2—O2^i	2.453 (2)
Cs2—O6^ix	3.195 (3)	O2—O2^xvi	2.477 (2)
Cs2—O6^iv	3.333 (3)	O2—H1^xvii	2.86 (6)
Cs2—O6^viii	3.200 (2)	O2—H2^ii	1.2387 (15)
Cs2—H1	3.37 (6)	O3—O4	2.399 (3)
Cs2—H3^iii	3.23 (9)	O3—O5	2.430 (3)
Cs2—H3^vii	3.02 (8)	O3—O6	2.365 (3)
P1—S2	0	O3—H1^xviii	1.14 (7)
P1—O1	1.5042 (19)	O3—H3	2.32 (9)
P1—O1^i	1.5042 (19)	O4—O5	2.369 (3)
P1—O2^x	1.5130 (18)	O4—O6	2.414 (4)
P1—O2^xi	1.5130 (18)	O4—O6^iv	3.119 (4)
P1—H1^xii	2.60 (6)	O4—H1^xviii	2.96 (7)
P1—H1^viii	2.60 (6)	O4—H3	0.75 (8)
P1—H2^xiii	2.3606 (5)	O4—H3^iv	3.38 (8)
P1—H2^xiv	2.3606 (5)	O5—O6	2.375 (3)
S2—O1	1.5042 (18)	O5—H1^xviii	2.58 (6)
S2—O1^i	1.5042 (18)	O5—H3	2.87 (8)
S2—O2^x	1.5130 (17)	O6—H1^xviii	3.35 (7)
S2—O2^xi	1.5130 (17)	O6—H3	2.28 (8)
S2—H1^xii	2.60 (6)	O6—H3^iv	2.45 (8)
S2—H1^viii	2.60 (6)	H1—H3^xix	3.09 (11)
S2—H2^xiii	2.3606 (4)	H3—H3^iv	2.76 (11)
S2—H2^xiv	2.3606 (4)
O1—Cs1—O1^i	43.34 (4)	Cs2^vii—O3—O5	124.28 (8)
O1—Cs1—O2	149.21 (4)	Cs2^vii—O3—O6	114.31 (9)
O1—Cs1—O2^i	149.49 (5)	Cs2^vii—O3—H1^xviii	91 (3)
O1—Cs1—O4^ii	132.84 (5)	Cs2^vii—O3—H3	62 (2)
O1—Cs1—O4^iii	89.51 (5)	Cs2^vi—O3—S1^vi	102.27 (9)
O1—Cs1—O5^ii	97.89 (5)	Cs2^vi—O3—O1^iv	131.31 (8)
O1—Cs1—O5^iii	59.19 (5)	Cs2^vi—O3—O4	116.37 (11)
O1—Cs1—O5^iv	67.16 (5)	Cs2^vi—O3—O5	117.56 (9)
O1—Cs1—O5^v	81.57 (5)	Cs2^vi—O3—O6	66.27 (7)
O1^i—Cs1—O2	149.49 (5)	Cs2^vi—O3—H1^xviii	136 (3)
O1^i—Cs1—O2^i	149.21 (4)	Cs2^vi—O3—H3	101.7 (19)
O1^i—Cs1—O4^ii	89.51 (5)	S1^vi—O3—O1^iv	118.72 (10)
O1^i—Cs1—O4^iii	132.84 (5)	S1^vi—O3—O4	35.48 (7)
O1^i—Cs1—O5^ii	59.19 (5)	S1^vi—O3—O5	33.68 (7)
O1^i—Cs1—O5^iii	97.89 (5)	S1^vi—O3—O6	36.01 (7)
O1^i—Cs1—O5^iv	81.57 (5)	S1^vi—O3—H1^xviii	114 (3)
O1^i—Cs1—O5^v	67.16 (5)	S1^vi—O3—H3	45 (2)
O2—Cs1—O2^i	44.45 (4)	O1^iv—O3—O4	112.29 (11)
O2—Cs1—O4^ii	70.41 (5)	O1^iv—O3—O5	89.02 (9)
O2—Cs1—O4^iii	70.52 (5)	O1^iv—O3—O6	147.12 (11)
O2—Cs1—O5^ii	110.65 (5)	O1^iv—O3—H1^xviii	5 (3)
O2—Cs1—O5^iii	91.18 (5)	O1^iv—O3—H3	125.5 (19)
O2—Cs1—O5^iv	127.27 (5)	O4—O3—O5	58.76 (9)
O2—Cs1—O5^v	85.82 (5)	O4—O3—O6	60.90 (10)
O2^i—Cs1—O4^ii	70.52 (5)	O4—O3—H1^xviii	108 (3)
O2^i—Cs1—O4^iii	70.41 (5)	O4—O3—H3	18.1 (19)
O2^i—Cs1—O5^ii	91.18 (5)	O5—O3—O6	59.35 (9)
O2^i—Cs1—O5^iii	110.65 (5)	O5—O3—H1^xviii	84 (3)
O2^i—Cs1—O5^iv	85.82 (5)	O5—O3—H3	74.1 (19)
O2^i—Cs1—O5^v	127.27 (5)	O6—O3—H1^xviii	143 (3)
O4^ii—Cs1—O4^iii	137.65 (6)	O6—O3—H3	58 (2)
O4^ii—Cs1—O5^ii	42.05 (6)	H1^xviii—O3—H3	122 (4)
O4^ii—Cs1—O5^iii	152.66 (6)	Cs1^xxi—O4—Cs2^xiv	84.30 (5)
O4^ii—Cs1—O5^iv	114.76 (6)	Cs1^xxi—O4—Cs2^vii	128.66 (9)
O4^ii—Cs1—O5^v	77.82 (6)	Cs1^xxi—O4—S1^vi	99.84 (13)
O4^iii—Cs1—O5^ii	152.66 (6)	Cs1^xxi—O4—O3	118.43 (12)
O4^iii—Cs1—O5^iii	42.05 (6)	Cs1^xxi—O4—O5	65.27 (8)
O4^iii—Cs1—O5^iv	77.82 (6)	Cs1^xxi—O4—O6	114.39 (10)
O4^iii—Cs1—O5^v	114.76 (6)	Cs1^xxi—O4—O6^iv	144.40 (9)
O5^ii—Cs1—O5^iii	156.73 (5)	Cs1^xxi—O4—H1^xviii	100.9 (12)
O5^ii—Cs1—O5^iv	80.90 (6)	Cs1^xxi—O4—H3	166 (7)
O5^ii—Cs1—O5^v	92.42 (6)	Cs1^xxi—O4—H3^iv	146.2 (14)
O5^iii—Cs1—O5^iv	92.41 (6)	Cs2^xiv—O4—Cs2^vii	97.21 (7)
O5^iii—Cs1—O5^v	80.90 (6)	Cs2^xiv—O4—S1^vi	147.68 (16)
O5^iv—Cs1—O5^v	146.56 (6)	Cs2^xiv—O4—O3	157.16 (13)
O1^vi—Cs2—O2^i	60.97 (4)	Cs2^xiv—O4—O5	138.29 (10)
O1^vi—Cs2—O3^vii	107.32 (4)	Cs2^xiv—O4—O6	115.97 (13)
O1^vi—Cs2—O3^viii	145.97 (5)	Cs2^xiv—O4—O6^iv	60.32 (7)
O1^vi—Cs2—O4^iii	117.62 (6)	Cs2^xiv—O4—H1^xviii	163.6 (12)
O1^vi—Cs2—O4^vii	74.52 (5)	Cs2^xiv—O4—H3	82 (7)
O1^vi—Cs2—O5^iv	59.22 (5)	Cs2^xiv—O4—H3^iv	83.5 (15)
O1^vi—Cs2—O6^ix	94.18 (6)	Cs2^vii—O4—S1^vi	104.53 (11)
O1^vi—Cs2—O6^iv	86.54 (5)	Cs2^vii—O4—O3	67.56 (7)
O1^vi—Cs2—O6^viii	171.38 (6)	Cs2^vii—O4—O5	123.85 (11)
O1^vi—Cs2—H1	25.6 (11)	Cs2^vii—O4—O6	110.73 (10)
O1^vi—Cs2—H3^iii	130.8 (14)	Cs2^vii—O4—O6^iv	58.70 (7)
O1^vi—Cs2—H3^vii	82.6 (14)	Cs2^vii—O4—H1^xviii	67.3 (12)
O2^i—Cs2—O3^vii	67.30 (4)	Cs2^vii—O4—H3	55 (6)
O2^i—Cs2—O3^viii	150.76 (5)	Cs2^vii—O4—H3^iv	84.2 (14)
O2^i—Cs2—O4^iii	72.85 (6)	S1^vi—O4—O3	37.51 (8)
O2^i—Cs2—O4^vii	71.44 (6)	S1^vi—O4—O5	34.70 (9)
O2^i—Cs2—O5^iv	81.93 (5)	S1^vi—O4—O6	33.45 (10)
O2^i—Cs2—O6^ix	127.07 (5)	S1^vi—O4—O6^iv	112.06 (16)
O2^i—Cs2—O6^iv	123.55 (5)	S1^vi—O4—H1^xviii	47.3 (12)
O2^i—Cs2—O6^viii	110.51 (5)	S1^vi—O4—H3	91 (6)
O2^i—Cs2—H1	86.3 (11)	S1^vi—O4—H3^iv	75.4 (14)
O2^i—Cs2—H3^iii	82.4 (14)	O3—O4—O5	61.28 (9)
O2^i—Cs2—H3^vii	82.7 (16)	O3—O4—O6	58.86 (9)
O3^vii—Cs2—O3^viii	101.13 (5)	O3—O4—O6^iv	96.84 (11)
O3^vii—Cs2—O4^iii	89.18 (6)	O3—O4—H1^xviii	21.6 (12)
O3^vii—Cs2—O4^vii	41.94 (5)	O3—O4—H3	75 (7)
O3^vii—Cs2—O5^iv	148.65 (5)	O3—O4—H3^iv	78.3 (15)
O3^vii—Cs2—O6^ix	79.26 (6)	O5—O4—O6	59.52 (10)
O3^vii—Cs2—O6^iv	165.94 (5)	O5—O4—O6^iv	145.71 (13)
O3^vii—Cs2—O6^viii	66.37 (5)	O5—O4—H1^xviii	56.6 (12)
O3^vii—Cs2—H1	118.5 (10)	O5—O4—H3	125 (6)
O3^vii—Cs2—H3^iii	84.3 (14)	O5—O4—H3^iv	105.8 (14)
O3^vii—Cs2—H3^vii	42.7 (17)	O6—O4—O6^iv	86.91 (12)
O3^viii—Cs2—O4^iii	80.47 (7)	O6—O4—H1^xviii	76.3 (12)
O3^viii—Cs2—O4^vii	118.81 (6)	O6—O4—H3	71 (6)
O3^viii—Cs2—O5^iv	103.11 (5)	O6—O4—H3^iv	46.3 (14)
O3^viii—Cs2—O6^ix	72.96 (5)	O6^iv—O4—H1^xviii	112.2 (12)
O3^viii—Cs2—O6^iv	65.00 (5)	O6^iv—O4—H3	22 (7)
O3^viii—Cs2—O6^viii	42.59 (6)	O6^iv—O4—H3^iv	40.8 (14)
O3^viii—Cs2—H1	121.9 (11)	H1^xviii—O4—H3	93 (7)
O3^viii—Cs2—H3^iii	69.5 (14)	H1^xviii—O4—H3^iv	99.7 (19)
O3^viii—Cs2—H3^vii	107.4 (15)	H3—O4—H3^iv	30 (6)
O4^iii—Cs2—O4^vii	127.76 (7)	Cs1^xxi—O5—Cs1^iv	99.10 (7)
O4^iii—Cs2—O5^iv	75.65 (6)	Cs1^xxi—O5—Cs2^iv	120.97 (6)
O4^iii—Cs2—O6^ix	148.16 (7)	Cs1^xxi—O5—S1^vi	107.80 (11)
O4^iii—Cs2—O6^iv	86.27 (6)	Cs1^xxi—O5—O1^xiv	62.48 (5)
O4^iii—Cs2—O6^viii	57.88 (7)	Cs1^xxi—O5—O3	123.60 (9)
O4^iii—Cs2—H1	135.8 (11)	Cs1^xxi—O5—O4	72.68 (8)
O4^iii—Cs2—H3^iii	13.2 (14)	Cs1^xxi—O5—O6	121.63 (11)
O4^iii—Cs2—H3^vii	131.8 (17)	Cs1^xxi—O5—H1^xviii	114.9 (13)
O4^vii—Cs2—O5^iv	133.53 (6)	Cs1^xxi—O5—H3	84.7 (15)
O4^vii—Cs2—O6^ix	56.51 (7)	Cs1^iv—O5—Cs2^iv	88.81 (6)
O4^vii—Cs2—O6^iv	145.72 (6)	Cs1^iv—O5—S1^vi	138.03 (12)
O4^vii—Cs2—O6^viii	102.16 (6)	Cs1^iv—O5—O1^xiv	90.31 (7)
O4^vii—Cs2—H1	77.7 (10)	Cs1^iv—O5—O3	101.95 (9)
O4^vii—Cs2—H3^iii	125.7 (14)	Cs1^iv—O5—O4	144.23 (12)
O4^vii—Cs2—H3^vii	11.7 (15)	Cs1^iv—O5—O6	139.20 (10)
O5^iv—Cs2—O6^ix	126.95 (6)	Cs1^iv—O5—H1^xviii	79.5 (15)
O5^iv—Cs2—O6^iv	41.80 (6)	Cs1^iv—O5—H3	146.4 (17)
O5^iv—Cs2—O6^viii	122.92 (6)	Cs2^iv—O5—S1^vi	103.43 (11)
O5^iv—Cs2—H1	62.9 (11)	Cs2^iv—O5—O1^xiv	59.06 (5)
O5^iv—Cs2—H3^iii	85.8 (14)	Cs2^iv—O5—O3	111.22 (8)
O5^iv—Cs2—H3^vii	141.6 (15)	Cs2^iv—O5—O4	125.70 (12)
O6^ix—Cs2—O6^iv	97.80 (6)	Cs2^iv—O5—O6	69.32 (8)
O6^ix—Cs2—O6^viii	90.39 (6)	Cs2^iv—O5—H1^xviii	124.1 (13)
O6^ix—Cs2—H1	74.7 (11)	Cs2^iv—O5—H3	117.9 (16)
O6^ix—Cs2—H3^iii	134.9 (14)	S1^vi—O5—O1^xiv	130.54 (13)
O6^ix—Cs2—H3^vii	46.2 (16)	S1^vi—O5—O3	36.15 (8)
O6^iv—Cs2—O6^viii	100.08 (6)	S1^vi—O5—O4	35.26 (9)
O6^iv—Cs2—H1	73.3 (10)	S1^vi—O5—O6	34.52 (9)
O6^iv—Cs2—H3^iii	88.3 (14)	S1^vi—O5—H1^xviii	60.3 (15)
O6^iv—Cs2—H3^vii	141.0 (17)	S1^vi—O5—H3	23.1 (15)
O6^viii—Cs2—H1	162.4 (11)	O1^xiv—O5—O3	164.53 (12)
O6^viii—Cs2—H3^iii	44.7 (14)	O1^xiv—O5—O4	114.17 (10)
O6^viii—Cs2—H3^vii	95.4 (15)	O1^xiv—O5—O6	105.57 (11)
H1—Cs2—H3^iii	148.0 (18)	O1^xiv—O5—H1^xviii	169.0 (15)
H1—Cs2—H3^vii	81.2 (18)	O1^xiv—O5—H3	120.2 (17)
H3^iii—Cs2—H3^vii	126 (2)	O3—O5—O4	59.95 (9)
S2—P1—O1	0	O3—O5—O6	58.96 (9)
S2—P1—O1^i	0	O3—O5—H1^xviii	26.2 (15)
S2—P1—O2^x	0	O3—O5—H3	51.3 (17)
S2—P1—O2^xi	0	O4—O5—O6	61.18 (11)
S2—P1—H1^xii	0	O4—O5—H1^xviii	73.4 (15)
S2—P1—H1^viii	0	O4—O5—H3	12.2 (15)
S2—P1—H2^xiii	0	O6—O5—H1^xviii	85.0 (14)
S2—P1—H2^xiv	0	O6—O5—H3	50.4 (15)
O1—P1—O1^i	110.57 (11)	H1^xviii—O5—H3	69 (2)
O1—P1—O2^x	109.12 (9)	Cs2^x—O6—Cs2^iv	82.20 (6)
O1—P1—O2^xi	109.85 (10)	Cs2^x—O6—Cs2^vi	102.10 (6)
O1—P1—H1^xii	110.3 (13)	Cs2^x—O6—S1^vi	144.78 (14)
O1—P1—H1^viii	28.8 (14)	Cs2^x—O6—O3	164.63 (11)
O1—P1—H2^xiii	81.57 (7)	Cs2^x—O6—O4	115.30 (11)
O1—P1—H2^xiv	119.55 (8)	Cs2^x—O6—O4^iv	64.79 (7)
O1^i—P1—O2^x	109.85 (10)	Cs2^x—O6—O5	130.60 (11)
O1^i—P1—O2^xi	109.12 (9)	Cs2^x—O6—H1^xviii	174.0 (11)
O1^i—P1—H1^xii	28.8 (14)	Cs2^x—O6—H3	111 (2)
O1^i—P1—H1^viii	110.3 (13)	Cs2^x—O6—H3^iv	63 (2)
O1^i—P1—H2^xiii	119.55 (8)	Cs2^iv—O6—Cs2^vi	106.06 (7)
O1^i—P1—H2^xiv	81.57 (7)	Cs2^iv—O6—S1^vi	102.81 (12)
O2^x—P1—O2^xi	108.30 (11)	Cs2^iv—O6—O3	112.75 (10)
O2^x—P1—H1^xii	83.6 (14)	Cs2^iv—O6—O4	123.63 (11)
O2^x—P1—H1^viii	131.0 (14)	Cs2^iv—O6—O4^iv	139.22 (9)
O2^x—P1—H2^xiii	27.65 (6)	Cs2^iv—O6—O5	68.89 (8)
O2^x—P1—H2^xiv	121.96 (8)	Cs2^iv—O6—H1^xviii	102.9 (11)
O2^xi—P1—H1^xii	131.0 (14)	Cs2^iv—O6—H3	141.6 (19)
O2^xi—P1—H1^viii	83.6 (14)	Cs2^iv—O6—H3^iv	141.5 (19)
O2^xi—P1—H2^xiii	121.96 (8)	Cs2^vi—O6—S1^vi	109.60 (13)
O2^xi—P1—H2^xiv	27.65 (6)	Cs2^vi—O6—O3	71.14 (7)
H1^xii—P1—H1^viii	124.7 (19)	Cs2^vi—O6—O4	119.78 (11)
H1^xii—P1—H2^xiii	90.8 (14)	Cs2^vi—O6—O4^iv	61.79 (6)
H1^xii—P1—H2^xiv	105.6 (14)	Cs2^vi—O6—O5	123.58 (11)
H1^viii—P1—H2^xiii	105.6 (14)	Cs2^vi—O6—H1^xviii	79.8 (10)
H1^viii—P1—H2^xiv	90.8 (14)	Cs2^vi—O6—H3	106 (2)
H2^xiii—P1—H2^xiv	144.57 (5)	Cs2^vi—O6—H3^iv	68.2 (19)
P1—S2—O1	0	S1^vi—O6—O3	38.48 (8)
P1—S2—O1^i	0	S1^vi—O6—O4	33.79 (10)
P1—S2—O2^x	0	S1^vi—O6—O4^iv	117.97 (14)
P1—S2—O2^xi	0	S1^vi—O6—O5	34.32 (8)
P1—S2—H1^xii	0	S1^vi—O6—H1^xviii	31.3 (10)
P1—S2—H1^viii	0	S1^vi—O6—H3	46 (2)
P1—S2—H2^xiii	0	S1^vi—O6—H3^iv	115.1 (19)
P1—S2—H2^xiv	0	O3—O6—O4	60.24 (9)
O1—S2—O1^i	110.57 (10)	O3—O6—O4^iv	100.13 (11)
O1—S2—O2^x	109.12 (9)	O3—O6—O5	61.69 (9)
O1—S2—O2^xi	109.85 (10)	O3—O6—H1^xviii	11.9 (10)
O1—S2—H1^xii	110.3 (13)	O3—O6—H3	60 (2)
O1—S2—H1^viii	28.8 (14)	O3—O6—H3^iv	101 (2)
O1—S2—H2^xiii	81.57 (7)	O4—O6—O4^iv	93.09 (12)
O1—S2—H2^xiv	119.55 (7)	O4—O6—O5	59.30 (11)
O1^i—S2—O2^x	109.85 (10)	O4—O6—H1^xviii	59.2 (10)
O1^i—S2—O2^xi	109.12 (9)	O4—O6—H3	18 (2)
O1^i—S2—H1^xii	28.8 (14)	O4—O6—H3^iv	88.1 (18)
O1^i—S2—H1^viii	110.3 (13)	O4^iv—O6—O5	151.54 (12)
O1^i—S2—H2^xiii	119.55 (7)	O4^iv—O6—H1^xviii	111.9 (10)
O1^i—S2—H2^xiv	81.57 (7)	O4^iv—O6—H3	76 (2)
O2^x—S2—O2^xi	108.30 (9)	O4^iv—O6—H3^iv	6.7 (19)
O2^x—S2—H1^xii	83.6 (14)	O5—O6—H1^xviii	50.1 (10)
O2^x—S2—H1^viii	131.0 (14)	O5—O6—H3	76 (2)
O2^x—S2—H2^xiii	27.65 (6)	O5—O6—H3^iv	147.3 (18)
O2^x—S2—H2^xiv	121.96 (6)	H1^xviii—O6—H3	63 (3)
O2^xi—S2—H1^xii	131.0 (14)	H1^xviii—O6—H3^iv	113 (2)
O2^xi—S2—H1^viii	83.6 (14)	H3—O6—H3^iv	71 (3)
O2^xi—S2—H2^xiii	121.96 (6)	Cs2—H1—P1^xii	94.1 (19)
O2^xi—S2—H2^xiv	27.65 (6)	Cs2—H1—S2^xii	94.1 (19)
H1^xii—S2—H1^viii	124.7 (19)	Cs2—H1—S1^vii	135 (2)
H1^xii—S2—H2^xiii	90.8 (14)	Cs2—H1—O1^vi	72 (2)
H1^xii—S2—H2^xiv	105.6 (14)	Cs2—H1—O2^xvii	106.1 (19)
H1^viii—S2—H2^xiii	105.6 (14)	Cs2—H1—O3^xix	99 (3)
H1^viii—S2—H2^xiv	90.8 (14)	Cs2—H1—O4^xix	144 (2)
H2^xiii—S2—H2^xiv	144.569 (4)	Cs2—H1—O5^xix	146 (2)
O3^viii—S1—O4^viii	107.01 (12)	Cs2—H1—O6^xix	116.2 (17)
O3^viii—S1—O5^viii	110.17 (13)	Cs2—H1—H3^xix	130 (2)
O3^viii—S1—O6^viii	105.50 (12)	P1^xii—H1—S2^xii	0.0 (5)
O3^viii—S1—H1^vii	27.9 (15)	P1^xii—H1—S1^vii	130 (3)
O3^viii—S1—H3^iii	92.8 (14)	P1^xii—H1—O1^vi	29.5 (13)
O3^viii—S1—H3^viii	94 (3)	P1^xii—H1—O2^xvii	31.8 (7)
O4^viii—S1—O5^viii	110.04 (15)	P1^xii—H1—O3^xix	154 (4)
O4^viii—S1—O6^viii	112.76 (17)	P1^xii—H1—O4^xix	108 (2)
O4^viii—S1—H1^vii	104.2 (15)	P1^xii—H1—O5^xix	110 (2)
O4^viii—S1—H3^iii	79.6 (14)	P1^xii—H1—O6^xix	150 (2)
O4^viii—S1—H3^viii	27 (3)	P1^xii—H1—H3^xix	117 (3)
O5^viii—S1—O6^viii	111.16 (14)	S2^xii—H1—S1^vii	130 (3)
O5^viii—S1—H1^vii	86.0 (16)	S2^xii—H1—O1^vi	29.5 (13)
O5^viii—S1—H3^iii	150.1 (14)	S2^xii—H1—O2^xvii	31.8 (7)
O5^viii—S1—H3^viii	137 (3)	S2^xii—H1—O3^xix	154 (4)
O6^viii—S1—H1^vii	129.2 (15)	S2^xii—H1—O4^xix	108 (2)
O6^viii—S1—H3^iii	41.8 (14)	S2^xii—H1—O5^xix	110 (2)
O6^viii—S1—H3^viii	95 (3)	S2^xii—H1—O6^xix	150 (2)
H1^vii—S1—H3^iii	120 (2)	S2^xii—H1—H3^xix	117 (3)
H1^vii—S1—H3^viii	104 (3)	S1^vii—H1—O1^vi	151 (4)
H3^iii—S1—H3^viii	56 (3)	S1^vii—H1—O2^xvii	110 (2)
Cs1—O1—Cs2^viii	119.50 (5)	S1^vii—H1—O3^xix	39 (2)
Cs1—O1—P1	103.05 (9)	S1^vii—H1—O4^xix	28.5 (8)
Cs1—O1—S2	103.05 (8)	S1^vii—H1—O5^xix	33.7 (9)
Cs1—O1—O1^i	68.33 (6)	S1^vii—H1—O6^xix	19.5 (7)
Cs1—O1—O2^x	118.35 (8)	S1^vii—H1—H3^xix	31.1 (17)
Cs1—O1—O2^xi	117.99 (7)	O1^vi—H1—O2^xvii	60 (2)
Cs1—O1—O2^xv	117.92 (7)	O1^vi—H1—O3^xix	171 (5)
Cs1—O1—O3^iv	90.22 (7)	O1^vi—H1—O4^xix	137 (3)
Cs1—O1—O5^iii	58.33 (5)	O1^vi—H1—O5^xix	119 (3)
Cs1—O1—H1^viii	87 (2)	O1^vi—H1—O6^xix	162 (3)
Cs1—O1—H2^xiii	121.10 (7)	O1^vi—H1—H3^xix	146 (4)
Cs1—O1—H2^xiv	101.44 (4)	O2^xvii—H1—O3^xix	123 (4)
Cs2^viii—O1—P1	132.67 (10)	O2^xvii—H1—O4^xix	82.5 (16)
Cs2^viii—O1—S2	132.67 (9)	O2^xvii—H1—O5^xix	107 (2)
Cs2^viii—O1—O1^i	159.14 (9)	O2^xvii—H1—O6^xix	127 (2)
Cs2^viii—O1—O2^x	101.21 (7)	O2^xvii—H1—H3^xix	87 (2)
Cs2^viii—O1—O2^xi	121.23 (7)	O3^xix—H1—O4^xix	50 (3)
Cs2^viii—O1—O2^xv	58.71 (4)	O3^xix—H1—O5^xix	70 (3)
Cs2^viii—O1—O3^iv	78.30 (6)	O3^xix—H1—O6^xix	25 (2)
Cs2^viii—O1—O5^iii	61.72 (5)	O3^xix—H1—H3^xix	40 (3)
Cs2^viii—O1—H1^viii	82 (2)	O4^xix—H1—O5^xix	50.1 (12)
Cs2^viii—O1—H2^xiii	76.53 (4)	O4^xix—H1—O6^xix	44.5 (10)
Cs2^viii—O1—H2^xiv	135.91 (6)	O4^xix—H1—H3^xix	14.0 (14)
P1—O1—S2	0.0 (5)	O5^xix—H1—O6^xix	44.9 (11)
P1—O1—O1^i	34.72 (7)	O5^xix—H1—H3^xix	60 (2)
P1—O1—O2^x	35.56 (6)	O6^xix—H1—H3^xix	41.2 (17)
P1—O1—O2^xi	35.19 (6)	P1^xxii—H2—P1^xxiii	180.0 (5)
P1—O1—O2^xv	84.42 (8)	P1^xxii—H2—S2^xxii	0.0 (5)
P1—O1—O3^iv	123.75 (11)	P1^xxii—H2—S2^xxiii	180.0 (5)
P1—O1—O5^iii	146.68 (12)	P1^xxii—H2—O1^xxii	34.81 (4)
P1—O1—H1^viii	122 (2)	P1^xxii—H2—O1^iii	22.87 (4)
P1—O1—H2^xiii	63.62 (7)	P1^xxii—H2—O1^xxiii	145.19 (4)
P1—O1—H2^xiv	37.58 (5)	P1^xxii—H2—O1^xxiv	157.13 (4)
S2—O1—O1^i	34.72 (6)	P1^xxii—H2—O2^xxi	34.54 (8)
S2—O1—O2^x	35.56 (6)	P1^xxii—H2—O2^xxv	145.46 (8)
S2—O1—O2^xi	35.19 (6)	P1^xxiii—H2—S2^xxii	180.0 (5)
S2—O1—O2^xv	84.42 (8)	P1^xxiii—H2—S2^xxiii	0.0 (5)
S2—O1—O3^iv	123.75 (11)	P1^xxiii—H2—O1^xxii	145.19 (4)
S2—O1—O5^iii	146.68 (12)	P1^xxiii—H2—O1^iii	157.13 (4)
S2—O1—H1^viii	122 (2)	P1^xxiii—H2—O1^xxiii	34.81 (4)
S2—O1—H2^xiii	63.62 (7)	P1^xxiii—H2—O1^xxiv	22.87 (4)
S2—O1—H2^xiv	37.58 (5)	P1^xxiii—H2—O2^xxi	145.46 (8)
O1^i—O1—O2^x	60.10 (7)	P1^xxiii—H2—O2^xxv	34.54 (8)
O1^i—O1—O2^xi	59.66 (7)	S2^xxii—H2—S2^xxiii	180.0 (5)
O1^i—O1—O2^xv	100.43 (8)	S2^xxii—H2—O1^xxii	34.81 (4)
O1^i—O1—O3^iv	122.16 (9)	S2^xxii—H2—O1^iii	22.87 (3)
O1^i—O1—O5^iii	119.35 (9)	S2^xxii—H2—O1^xxiii	145.19 (4)
O1^i—O1—H1^viii	118 (2)	S2^xxii—H2—O1^xxiv	157.13 (3)
O1^i—O1—H2^xiii	83.00 (7)	S2^xxii—H2—O2^xxi	34.54 (8)
O1^i—O1—H2^xiv	50.21 (5)	S2^xxii—H2—O2^xxv	145.46 (8)
O2^x—O1—O2^xi	59.71 (7)	S2^xxiii—H2—O1^xxii	145.19 (4)
O2^x—O1—O2^xv	48.95 (6)	S2^xxiii—H2—O1^iii	157.13 (3)
O2^x—O1—O3^iv	145.27 (10)	S2^xxiii—H2—O1^xxiii	34.81 (4)
O2^x—O1—O5^iii	124.74 (9)	S2^xxiii—H2—O1^xxiv	22.87 (3)
O2^x—O1—H1^viii	146 (2)	S2^xxiii—H2—O2^xxi	145.46 (8)
O2^x—O1—H2^xiii	28.12 (4)	S2^xxiii—H2—O2^xxv	34.54 (8)
O2^x—O1—H2^xiv	69.72 (5)	O1^xxii—H2—O1^iii	46.80 (5)
O2^xi—O1—O2^xv	103.03 (8)	O1^xxii—H2—O1^xxiii	180.0 (5)
O2^xi—O1—O3^iv	90.44 (9)	O1^xxii—H2—O1^xxiv	133.20 (5)
O2^xi—O1—O5^iii	174.88 (9)	O1^xxii—H2—O2^xxi	69.27 (9)
O2^xi—O1—H1^viii	89 (2)	O1^xxii—H2—O2^xxv	110.73 (9)
O2^xi—O1—H2^xiii	84.44 (7)	O1^iii—H2—O1^xxiii	133.20 (5)
O2^xi—O1—H2^xiv	17.02 (4)	O1^iii—H2—O1^xxiv	180.0 (5)
O2^xv—O1—O3^iv	135.92 (8)	O1^iii—H2—O2^xxi	35.70 (8)
O2^xv—O1—O5^iii	82.07 (6)	O1^iii—H2—O2^xxv	144.30 (8)
O2^xv—O1—H1^viii	140 (2)	O1^xxiii—H2—O1^xxiv	46.80 (5)
O2^xv—O1—H2^xiii	20.83 (3)	O1^xxiii—H2—O2^xxi	110.73 (9)
O2^xv—O1—H2^xiv	116.90 (6)	O1^xxiii—H2—O2^xxv	69.27 (9)
O3^iv—O1—O5^iii	86.11 (8)	O1^xxiv—H2—O2^xxi	144.30 (8)
O3^iv—O1—H1^viii	4 (2)	O1^xxiv—H2—O2^xxv	35.70 (8)
O3^iv—O1—H2^xiii	146.77 (9)	O2^xxi—H2—O2^xxv	180.0 (5)
O3^iv—O1—H2^xiv	86.41 (6)	Cs2^xiv—H3—Cs2^vii	105 (2)
O5^iii—O1—H1^viii	87 (2)	Cs2^xiv—H3—S1^xiv	73.6 (19)
O5^iii—O1—H2^xiii	100.52 (7)	Cs2^xiv—H3—S1^vi	135 (4)
O5^iii—O1—H2^xiv	158.36 (7)	Cs2^xiv—H3—O3	171 (3)
H1^viii—O1—H2^xiii	150 (2)	Cs2^xiv—H3—O4	85 (7)
H1^viii—O1—H2^xiv	84 (2)	Cs2^xiv—H3—O4^iv	95 (2)
H2^xiii—O1—H2^xiv	96.85 (5)	Cs2^xiv—H3—O5	119 (3)
Cs1—O2—Cs2^i	87.52 (4)	Cs2^xiv—H3—O6	121 (3)
Cs1—O2—P1^ix	103.62 (8)	Cs2^xiv—H3—O6^iv	67 (2)
Cs1—O2—S2^ix	103.62 (8)	Cs2^xiv—H3—H1^xviii	153 (3)
Cs1—O2—O1^ix	117.99 (8)	Cs2^xiv—H3—H3^iv	95 (3)
Cs1—O2—O1^xx	117.63 (7)	Cs2^vii—H3—S1^xiv	89 (2)
Cs1—O2—O1^xv	86.27 (5)	Cs2^vii—H3—S1^vi	115 (4)
Cs1—O2—O2^i	67.78 (5)	Cs2^vii—H3—O3	75 (2)
Cs1—O2—O2^xvi	112.34 (6)	Cs2^vii—H3—O4	113 (7)
Cs1—O2—H1^xvii	132.7 (12)	Cs2^vii—H3—O4^iv	96 (2)
Cs1—O2—H2^ii	112.34 (9)	Cs2^vii—H3—O5	120 (3)
Cs2^i—O2—P1^ix	128.96 (8)	Cs2^vii—H3—O6	129 (3)
Cs2^i—O2—S2^ix	128.96 (8)	Cs2^vii—H3—O6^iv	71 (2)
Cs2^i—O2—O1^ix	150.41 (8)	Cs2^vii—H3—H1^xviii	71 (2)
Cs2^i—O2—O1^xx	95.72 (7)	Cs2^vii—H3—H3^iv	103 (3)
Cs2^i—O2—O1^xv	60.33 (5)	S1^xiv—H3—S1^vi	124 (4)
Cs2^i—O2—O2^i	124.95 (7)	S1^xiv—H3—O3	116 (3)
Cs2^i—O2—O2^xvi	102.23 (7)	S1^xiv—H3—O4	153 (8)
Cs2^i—O2—H1^xvii	71.4 (13)	S1^xiv—H3—O4^iv	25.1 (6)
Cs2^i—O2—H2^ii	102.23 (10)	S1^xiv—H3—O5	139 (3)
P1^ix—O2—S2^ix	0.0 (5)	S1^xiv—H3—O6	86 (2)
P1^ix—O2—O1^ix	35.32 (6)	S1^xiv—H3—O6^iv	23.1 (8)
P1^ix—O2—O1^xx	34.96 (6)	S1^xiv—H3—H1^xviii	132 (3)
P1^ix—O2—O1^xv	166.03 (9)	S1^xiv—H3—H3^iv	29.5 (19)
P1^ix—O2—O2^i	35.85 (6)	S1^vi—H3—O3	41 (2)
P1^ix—O2—O2^xvi	117.81 (10)	S1^vi—H3—O4	62 (6)
P1^ix—O2—H1^xvii	64.7 (14)	S1^vi—H3—O4^iv	100 (3)
P1^ix—O2—H2^ii	117.81 (12)	S1^vi—H3—O5	20.0 (13)
S2^ix—O2—O1^ix	35.32 (6)	S1^vi—H3—O6	39.2 (17)
S2^ix—O2—O1^xx	34.96 (6)	S1^vi—H3—O6^iv	145 (4)
S2^ix—O2—O1^xv	166.03 (9)	S1^vi—H3—H1^xviii	45 (3)
S2^ix—O2—O2^i	35.85 (5)	S1^vi—H3—H3^iv	95 (4)
S2^ix—O2—O2^xvi	117.81 (9)	O3—H3—O4	87 (7)
S2^ix—O2—H1^xvii	64.7 (14)	O3—H3—O4^iv	94 (2)
S2^ix—O2—H2^ii	117.81 (12)	O3—H3—O5	54.6 (18)
O1^ix—O2—O1^xx	60.24 (7)	O3—H3—O6	62 (2)
O1^ix—O2—O1^xv	131.05 (7)	O3—H3—O6^iv	121 (3)
O1^ix—O2—O2^i	60.37 (7)	O3—H3—H1^xviii	18.3 (14)
O1^ix—O2—O2^xvi	82.61 (7)	O3—H3—H3^iv	94 (3)
O1^ix—O2—H1^xvii	79.9 (13)	O4—H3—O4^iv	150 (7)
O1^ix—O2—H2^ii	82.61 (9)	O4—H3—O5	42 (5)
O1^xx—O2—O1^xv	146.63 (9)	O4—H3—O6	91 (7)
O1^xx—O2—O2^i	59.92 (7)	O4—H3—O6^iv	151 (8)
O1^xx—O2—O2^xvi	127.28 (9)	O4—H3—H1^xviii	73 (7)
O1^xx—O2—H1^xvii	31.0 (14)	O4—H3—H3^iv	143 (8)
O1^xx—O2—H2^ii	127.28 (11)	O4^iv—H3—O5	117 (2)
O1^xv—O2—O2^i	152.27 (8)	O4^iv—H3—O6	63.4 (18)
O1^xv—O2—O2^xvi	48.44 (6)	O4^iv—H3—O6^iv	45.5 (13)
O1^xv—O2—H1^xvii	115.7 (14)	O4^iv—H3—H1^xviii	112 (3)
O1^xv—O2—H2^ii	48.44 (7)	O4^iv—H3—H3^iv	7.7 (17)
O2^i—O2—O2^xvi	132.33 (9)	O5—H3—O6	53.5 (17)
O2^i—O2—H1^xvii	90.1 (14)	O5—H3—O6^iv	162 (3)
O2^i—O2—H2^ii	132.33 (12)	O5—H3—H1^xviii	51.1 (18)
O2^xvi—O2—H1^xvii	113.3 (13)	O5—H3—H3^iv	111 (3)
O2^xvi—O2—H2^ii	0.0 (5)	O6—H3—O6^iv	109 (3)
H1^xvii—O2—H2^ii	113.3 (13)	O6—H3—H1^xviii	76 (3)
Cs2^vii—O3—Cs2^vi	103.99 (5)	O6—H3—H3^iv	57 (2)
Cs2^vii—O3—S1^vi	105.46 (9)	O6^iv—H3—H1^xviii	131 (3)
Cs2^vii—O3—O1^iv	90.00 (7)	O6^iv—H3—H3^iv	52 (2)
Cs2^vii—O3—O4	70.50 (7)	H1^xviii—H3—H3^iv	112 (3)

Symmetry codes: (i) −x+1, y, −z+1/2; (ii) x+1/2, y−1/2, z; (iii) −x+1/2, y−1/2, −z+1/2; (iv) −x+1/2, −y+3/2, −z+1; (v) x+1/2, −y+3/2, z−1/2; (vi) x, −y+1, z+1/2; (vii) −x+1/2, −y+1/2, −z+1; (viii) x, −y+1, z−1/2; (ix) x, y−1, z; (x) x, y+1, z; (xi) −x+1, y+1, −z+1/2; (xii) −x+1, −y+1, −z+1; (xiii) x+1/2, y+1/2, z; (xiv) −x+1/2, y+1/2, −z+1/2; (xv) −x+1, −y+1, −z; (xvi) −x+1, −y, −z; (xvii) −x+1, −y, −z+1; (xviii) −x+1/2, y+1/2, −z+3/2; (xix) −x+1/2, y−1/2, −z+3/2; (xx) −x+1, y−1, −z+1/2; (xxi) x−1/2, y+1/2, z; (xxii) x−1/2, y−1/2, z; (xxiii) −x+1/2, −y+3/2, −z; (xxiv) x−1/2, −y+3/2, z−1/2; (xxv) −x+1/2, −y+1/2, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3^xix—H1···O1^vi	1.14 (7)	1.47 (7)	2.607 (3)	171 (5)
O2^xxi—H2···O2^xxv	1.2387 (15)	1.2387 (15)	2.477 (2)	**
O4—H3···O6^iv	0.75 (8)	2.45 (8)	3.119 (4)	151 (8)

Symmetry codes: (iv) −x+1/2, −y+3/2, −z+1; (vi) x, −y+1, z+1/2; (xix) −x+1/2, y−1/2, −z+3/2; (xxi) x−1/2, y+1/2, z; (xxv) −x+1/2, −y+1/2, −z.