Caesium(I) hydrogen phthalate

The title compound, Cs⁺·C₈H₅O₄⁻, crystallizes in the ortho­rhombic space group Pca2₁ and is isostructural with Tl⁺·C₈H₅O₄⁻, K⁺·C₈H₅O₄⁻ and Rb⁺·C₈H₅O₄⁻. The Cs⁺ cation is surrounded by eight O atoms. The crystal packing is stabilized by intermolecular O—H...O hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.009 Å
• R factor = 0.027
• wR factor = 0.073
• Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.65 Ratio

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.03
           From the CIF: _reflns_number_total               1364
           Count of symmetry unique reflns          866
           Completeness (_total/calc)            157.51%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       498
           Fraction of Friedel pairs measured     0.575
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Siemens, 1996); software used to prepare material for publication: SHELXTL (Sheldrick, 2001).

Caesium(I) hydrogen phthalate

Crystal data

Cs^+·C8H5O4^−	F(000) = 560
Mr = 298.03	Dx = 2.219 Mg m^−3
Orthorhombic, Pca21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2ac	Cell parameters from 3510 reflections
a = 10.659 (5) Å	θ = 2.5–28.1°
b = 12.768 (6) Å	µ = 4.13 mm^−1
c = 6.556 (3) Å	T = 293 K
V = 892.2 (7) Å^3	Prism, colorless
Z = 4	0.49 × 0.41 × 0.28 mm

Data collection

Bruker SMART CCD area-detector diffractometer	1364 independent reflections
Radiation source: fine-focus sealed tube	1272 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.040
φ and ω scans	θmax = 25.0°, θmin = 2.5°
Absorption correction: multi-scan (SADABS; Sheldrick, 2002)	h = −12→12
Tmin = 0.144, Tmax = 0.315	k = −13→15
4329 measured reflections	l = −5→7

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.027	H-atom parameters constrained
wR(F^2) = 0.073	w = 1/[σ^2(Fo^2) + (0.0537P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max = 0.002
1364 reflections	Δρmax = 0.63 e Å^−3
118 parameters	Δρmin = −1.03 e Å^−3
1 restraint	Absolute structure: Flack (1983), 498 Friedel pairs [CHECK]
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.16 (4)

Special details

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

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

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

	x	y	z	Uiso*/Ueq
Cs1	1.10820 (2)	0.94540 (2)	0.50311 (11)	0.03335 (15)
O1	0.8379 (4)	0.8610 (3)	0.2727 (7)	0.0408 (11)
O2	0.7267 (4)	0.7140 (3)	0.3080 (7)	0.0391 (12)
H2	0.6680	0.7550	0.3196	0.059*
O3	1.1226 (3)	0.8897 (3)	0.0299 (12)	0.0395 (13)
O4	0.9649 (4)	0.8272 (3)	−0.1439 (7)	0.0378 (10)
C1	0.8310 (5)	0.7666 (4)	0.2808 (8)	0.0294 (12)
C2	0.9436 (5)	0.6977 (4)	0.2581 (9)	0.0269 (12)
C3	0.9500 (6)	0.6069 (4)	0.3731 (11)	0.0380 (14)
H3	0.8828	0.5875	0.4551	0.046*
C4	1.0574 (7)	0.5447 (4)	0.3661 (12)	0.0402 (16)
H4	1.0628	0.4845	0.4456	0.048*
C5	1.1562 (6)	0.5730 (5)	0.2396 (13)	0.0398 (15)
H5	1.2267	0.5303	0.2302	0.048*
C6	1.1501 (6)	0.6638 (5)	0.1284 (10)	0.0356 (14)
H6	1.2181	0.6829	0.0478	0.043*
C7	1.0453 (5)	0.7277 (4)	0.1331 (9)	0.0273 (12)
C8	1.0422 (4)	0.8216 (3)	−0.0002 (13)	0.0260 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.0284 (2)	0.0378 (2)	0.0338 (2)	0.00823 (11)	−0.0012 (3)	−0.0023 (3)
O1	0.035 (2)	0.026 (2)	0.061 (3)	−0.0011 (17)	0.010 (2)	−0.0013 (19)
O2	0.029 (3)	0.0318 (19)	0.057 (4)	−0.0018 (17)	0.007 (2)	−0.0007 (19)
O3	0.0270 (17)	0.0369 (19)	0.055 (4)	−0.0141 (14)	−0.004 (2)	0.002 (3)
O4	0.036 (2)	0.046 (2)	0.032 (2)	−0.0081 (19)	−0.006 (2)	0.0081 (19)
C1	0.030 (3)	0.031 (3)	0.027 (3)	−0.002 (2)	0.004 (2)	0.003 (2)
C2	0.022 (3)	0.030 (3)	0.029 (3)	−0.005 (2)	−0.001 (2)	−0.001 (2)
C3	0.036 (3)	0.035 (3)	0.043 (4)	0.000 (3)	0.002 (3)	0.006 (3)
C4	0.043 (4)	0.033 (3)	0.044 (4)	0.008 (3)	−0.005 (4)	0.006 (3)
C5	0.037 (3)	0.033 (3)	0.050 (5)	0.009 (3)	−0.006 (4)	−0.008 (3)
C6	0.031 (3)	0.038 (3)	0.037 (4)	0.004 (3)	−0.001 (3)	−0.008 (3)
C7	0.029 (3)	0.026 (3)	0.027 (3)	−0.002 (2)	−0.003 (2)	−0.004 (2)
C8	0.0191 (19)	0.030 (2)	0.029 (2)	−0.0009 (17)	0.002 (4)	−0.005 (4)

Geometric parameters (Å, º)

Cs1—O3^i	2.962 (4)	O3—Cs1^iv	3.243 (4)
Cs1—O1^ii	3.092 (4)	O3—Cs1^vii	3.529 (8)
Cs1—O4^iii	3.157 (5)	O4—C8	1.254 (9)
Cs1—O4^ii	3.157 (4)	O4—Cs1^vii	3.157 (4)
Cs1—O3	3.186 (8)	O4—Cs1^iv	3.157 (4)
Cs1—O3^ii	3.243 (4)	C1—C2	1.494 (8)
Cs1—C8^ii	3.379 (4)	C2—C3	1.384 (8)
Cs1—O1	3.427 (5)	C2—C7	1.413 (8)
Cs1—O3^iii	3.529 (8)	C3—C4	1.394 (9)
Cs1—C8^iii	3.687 (8)	C3—H3	0.9300
Cs1—C8	3.725 (8)	C4—C5	1.389 (12)
Cs1—C7	3.750 (5)	C4—H4	0.9300
O1—C1	1.209 (7)	C5—C6	1.370 (9)
O1—Cs1^iv	3.092 (4)	C5—H5	0.9300
O1—Cs1^v	3.793 (4)	C6—C7	1.383 (8)
O2—C1	1.311 (7)	C6—H6	0.9300
O2—H2	0.8200	C7—C8	1.484 (8)
O3—C8	1.236 (6)	C8—Cs1^iv	3.379 (4)
O3—Cs1^vi	2.962 (4)	C8—Cs1^vii	3.687 (8)
O3^i—Cs1—O1^ii	88.75 (14)	O3^iii—Cs1—C7	119.43 (11)
O3^i—Cs1—O4^iii	108.09 (14)	C8^iii—Cs1—C7	102.69 (13)
O1^ii—Cs1—O4^iii	93.05 (12)	C8—Cs1—C7	22.90 (12)
O3^i—Cs1—O4^ii	118.55 (11)	C1—O1—Cs1^iv	146.5 (4)
O1^ii—Cs1—O4^ii	59.00 (12)	C1—O1—Cs1	110.2 (4)
O4^iii—Cs1—O4^ii	122.97 (9)	Cs1^iv—O1—Cs1	81.06 (9)
O3^i—Cs1—O3	87.57 (16)	C1—O1—Cs1^v	126.4 (3)
O1^ii—Cs1—O3	136.54 (11)	Cs1^iv—O1—Cs1^v	80.01 (9)
O4^iii—Cs1—O3	129.06 (11)	Cs1—O1—Cs1^v	99.33 (11)
O4^ii—Cs1—O3	85.41 (11)	C1—O2—H2	109.5
O3^i—Cs1—O3^ii	152.59 (10)	C8—O3—Cs1^vi	146.2 (4)
O1^ii—Cs1—O3^ii	65.84 (13)	C8—O3—Cs1	106.2 (5)
O4^iii—Cs1—O3^ii	84.47 (14)	Cs1^vi—O3—Cs1	92.91 (15)
O4^ii—Cs1—O3^ii	39.84 (12)	C8—O3—Cs1^iv	85.5 (3)
O3—Cs1—O3^ii	103.54 (17)	Cs1^vi—O3—Cs1^iv	125.15 (13)
O3^i—Cs1—C8^ii	132.19 (11)	Cs1—O3—Cs1^iv	82.61 (14)
O1^ii—Cs1—C8^ii	52.27 (14)	C8—O3—Cs1^vii	87.5 (5)
O4^iii—Cs1—C8^ii	101.30 (14)	Cs1^vi—O3—Cs1^vii	86.31 (16)
O4^ii—Cs1—C8^ii	21.79 (15)	Cs1—O3—Cs1^vii	154.90 (14)
O3—Cs1—C8^ii	102.31 (17)	Cs1^iv—O3—Cs1^vii	77.48 (12)
O3^ii—Cs1—C8^ii	21.38 (10)	C8—O4—Cs1^vii	105.0 (4)
O3^i—Cs1—O1	139.92 (13)	C8—O4—Cs1^iv	89.1 (3)
O1^ii—Cs1—O1	131.25 (6)	Cs1^vii—O4—Cs1^iv	84.45 (9)
O4^iii—Cs1—O1	76.46 (12)	O1—C1—O2	124.6 (5)
O4^ii—Cs1—O1	86.98 (10)	O1—C1—C2	122.2 (5)
O3—Cs1—O1	62.68 (9)	O2—C1—C2	113.1 (4)
O3^ii—Cs1—O1	65.82 (12)	C3—C2—C7	120.3 (5)
C8^ii—Cs1—O1	82.82 (12)	C3—C2—C1	118.6 (5)
O3^i—Cs1—O3^iii	81.46 (14)	C7—C2—C1	121.0 (5)
O1^ii—Cs1—O3^iii	66.04 (11)	C2—C3—C4	120.1 (6)
O4^iii—Cs1—O3^iii	37.58 (10)	C2—C3—H3	120.0
O4^ii—Cs1—O3^iii	119.66 (11)	C4—C3—H3	120.0
O3—Cs1—O3^iii	154.90 (14)	C5—C4—C3	119.6 (6)
O3^ii—Cs1—O3^iii	96.36 (18)	C5—C4—H4	120.2
C8^ii—Cs1—O3^iii	101.78 (16)	C3—C4—H4	120.2
O1—Cs1—O3^iii	113.86 (10)	C6—C5—C4	120.1 (6)
O3^i—Cs1—C8^iii	91.69 (15)	C6—C5—H5	119.9
O1^ii—Cs1—C8^iii	82.72 (13)	C4—C5—H5	119.9
O4^iii—Cs1—C8^iii	19.18 (11)	C5—C6—C7	121.7 (6)
O4^ii—Cs1—C8^iii	128.08 (11)	C5—C6—H6	119.1
O3—Cs1—C8^iii	140.65 (11)	C7—C6—H6	119.1
O3^ii—Cs1—C8^iii	94.92 (14)	C6—C7—C2	118.2 (5)
C8^ii—Cs1—C8^iii	107.00 (18)	C6—C7—C8	118.8 (5)
O1—Cs1—C8^iii	95.41 (11)	C2—C7—C8	122.9 (5)
O3^iii—Cs1—C8^iii	19.56 (10)	C6—C7—Cs1	107.9 (4)
O3^i—Cs1—C8	97.67 (15)	C2—C7—Cs1	87.9 (3)
O1^ii—Cs1—C8	151.67 (12)	C8—C7—Cs1	77.6 (3)
O4^iii—Cs1—C8	110.79 (12)	O3—C8—O4	122.4 (6)
O4^ii—Cs1—C8	94.20 (12)	O3—C8—C7	117.3 (6)
O3—Cs1—C8	18.57 (11)	O4—C8—C7	120.1 (4)
O3^ii—Cs1—C8	100.39 (15)	O3—C8—Cs1^iv	73.1 (3)
C8^ii—Cs1—C8	106.15 (19)	O4—C8—Cs1^iv	69.1 (3)
O1—Cs1—C8	46.96 (10)	C7—C8—Cs1^iv	135.9 (4)
O3^iii—Cs1—C8	142.12 (11)	O3—C8—Cs1^vii	73.0 (5)
C8^iii—Cs1—C8	124.36 (11)	O4—C8—Cs1^vii	55.8 (3)
O3^i—Cs1—C7	91.92 (14)	C7—C8—Cs1^vii	149.5 (4)
O1^ii—Cs1—C7	174.53 (12)	Cs1^iv—C8—Cs1^vii	73.67 (12)
O4^iii—Cs1—C7	91.90 (12)	O3—C8—Cs1	55.2 (5)
O4^ii—Cs1—C7	116.12 (13)	O4—C8—Cs1	140.0 (3)
O3—Cs1—C7	38.12 (11)	C7—C8—Cs1	79.5 (4)
O3^ii—Cs1—C7	112.38 (14)	Cs1^iv—C8—Cs1	73.18 (11)
C8^ii—Cs1—C7	124.30 (15)	Cs1^vii—C8—Cs1	124.36 (11)
O1—Cs1—C7	48.04 (11)
O3^i—Cs1—O1—C1	42.2 (5)	O4^iii—Cs1—C7—C2	22.1 (3)
O1^ii—Cs1—O1—C1	−141.9 (3)	O4^ii—Cs1—C7—C2	−106.4 (3)
O4^iii—Cs1—O1—C1	−59.9 (4)	O3—Cs1—C7—C2	−146.1 (4)
O4^ii—Cs1—O1—C1	175.1 (4)	O3^ii—Cs1—C7—C2	−62.7 (3)
O3—Cs1—O1—C1	88.7 (4)	C8^ii—Cs1—C7—C2	−83.0 (4)
O3^ii—Cs1—O1—C1	−149.9 (4)	O1—Cs1—C7—C2	−47.7 (3)
C8^ii—Cs1—O1—C1	−163.4 (4)	O3^iii—Cs1—C7—C2	49.0 (3)
O3^iii—Cs1—O1—C1	−63.6 (4)	C8^iii—Cs1—C7—C2	38.1 (3)
C8^iii—Cs1—O1—C1	−56.9 (4)	C8—Cs1—C7—C2	−124.4 (5)
C8—Cs1—O1—C1	76.5 (4)	O3^i—Cs1—C7—C8	−105.3 (3)
C7—Cs1—O1—C1	45.3 (4)	O4^iii—Cs1—C7—C8	146.5 (3)
O3^i—Cs1—O1—Cs1^iv	−105.0 (2)	O4^ii—Cs1—C7—C8	18.0 (3)
O1^ii—Cs1—O1—Cs1^iv	70.8 (2)	O3—Cs1—C7—C8	−21.7 (2)
O4^iii—Cs1—O1—Cs1^iv	152.84 (11)	O3^ii—Cs1—C7—C8	61.7 (3)
O4^ii—Cs1—O1—Cs1^iv	27.86 (10)	C8^ii—Cs1—C7—C8	41.5 (3)
O3—Cs1—O1—Cs1^iv	−58.53 (11)	O1—Cs1—C7—C8	76.7 (3)
O3^ii—Cs1—O1—Cs1^iv	62.87 (14)	O3^iii—Cs1—C7—C8	173.4 (2)
C8^ii—Cs1—O1—Cs1^iv	49.34 (16)	C8^iii—Cs1—C7—C8	162.5 (3)
O3^iii—Cs1—O1—Cs1^iv	149.09 (9)	Cs1^vi—O3—C8—O4	−106.5 (8)
C8^iii—Cs1—O1—Cs1^iv	155.85 (9)	Cs1—O3—C8—O4	131.6 (6)
C8—Cs1—O1—Cs1^iv	−70.74 (14)	Cs1^iv—O3—C8—O4	50.6 (6)
C7—Cs1—O1—Cs1^iv	−101.95 (16)	Cs1^vii—O3—C8—O4	−27.0 (6)
O3^i—Cs1—O1—Cs1^v	176.73 (19)	Cs1^vi—O3—C8—C7	69.4 (12)
O1^ii—Cs1—O1—Cs1^v	−7.4 (2)	Cs1—O3—C8—C7	−52.5 (5)
O4^iii—Cs1—O1—Cs1^v	74.60 (11)	Cs1^iv—O3—C8—C7	−133.4 (5)
O4^ii—Cs1—O1—Cs1^v	−50.38 (11)	Cs1^vii—O3—C8—C7	148.9 (5)
O3—Cs1—O1—Cs1^v	−136.77 (14)	Cs1^vi—O3—C8—Cs1^iv	−157.1 (9)
O3^ii—Cs1—O1—Cs1^v	−15.37 (14)	Cs1—O3—C8—Cs1^iv	80.96 (17)
C8^ii—Cs1—O1—Cs1^v	−28.90 (16)	Cs1^vii—O3—C8—Cs1^iv	−77.63 (11)
O3^iii—Cs1—O1—Cs1^v	70.85 (13)	Cs1^vi—O3—C8—Cs1^vii	−79.5 (9)
C8^iii—Cs1—O1—Cs1^v	77.60 (11)	Cs1—O3—C8—Cs1^vii	158.59 (19)
C8—Cs1—O1—Cs1^v	−148.98 (17)	Cs1^iv—O3—C8—Cs1^vii	77.63 (11)
C7—Cs1—O1—Cs1^v	179.81 (19)	Cs1^vi—O3—C8—Cs1	121.9 (10)
O3^i—Cs1—O3—C8	123.1 (3)	Cs1^iv—O3—C8—Cs1	−80.96 (17)
O1^ii—Cs1—O3—C8	−151.3 (3)	Cs1^vii—O3—C8—Cs1	−158.59 (19)
O4^iii—Cs1—O3—C8	11.6 (4)	Cs1^vii—O4—C8—O3	31.7 (7)
O4^ii—Cs1—O3—C8	−118.0 (3)	Cs1^iv—O4—C8—O3	−52.3 (6)
O3^ii—Cs1—O3—C8	−82.3 (3)	Cs1^vii—O4—C8—C7	−144.1 (5)
C8^ii—Cs1—O3—C8	−104.2 (3)	Cs1^iv—O4—C8—C7	131.8 (5)
O1—Cs1—O3—C8	−29.0 (3)	Cs1^vii—O4—C8—Cs1^iv	84.01 (15)
O3^iii—Cs1—O3—C8	59.3 (5)	Cs1^iv—O4—C8—Cs1^vii	−84.01 (15)
C8^iii—Cs1—O3—C8	33.4 (3)	Cs1^vii—O4—C8—Cs1	104.6 (5)
C7—Cs1—O3—C8	26.9 (3)	Cs1^iv—O4—C8—Cs1	20.6 (5)
O3^i—Cs1—O3—Cs1^vi	−28.67 (17)	C6—C7—C8—O3	−62.3 (8)
O1^ii—Cs1—O3—Cs1^vi	56.94 (17)	C2—C7—C8—O3	120.7 (6)
O4^iii—Cs1—O3—Cs1^vi	−140.13 (11)	Cs1—C7—C8—O3	41.5 (5)
O4^ii—Cs1—O3—Cs1^vi	90.23 (12)	C6—C7—C8—O4	113.8 (6)
O3^ii—Cs1—O3—Cs1^vi	125.97 (12)	C2—C7—C8—O4	−63.3 (8)
C8^ii—Cs1—O3—Cs1^vi	104.07 (11)	Cs1—C7—C8—O4	−142.4 (6)
O1—Cs1—O3—Cs1^vi	179.20 (15)	C6—C7—C8—Cs1^iv	−155.9 (4)
O3^iii—Cs1—O3—Cs1^vi	−92.5 (3)	C2—C7—C8—Cs1^iv	27.1 (8)
C8^iii—Cs1—O3—Cs1^vi	−118.37 (12)	Cs1—C7—C8—Cs1^iv	−52.1 (4)
C8—Cs1—O3—Cs1^vi	−151.8 (4)	C6—C7—C8—Cs1^vii	41.0 (9)
C7—Cs1—O3—Cs1^vi	−124.9 (2)	C2—C7—C8—Cs1^vii	−136.1 (5)
O3^i—Cs1—O3—Cs1^iv	−153.76 (6)	Cs1—C7—C8—Cs1^vii	144.7 (6)
O1^ii—Cs1—O3—Cs1^iv	−68.15 (14)	C6—C7—C8—Cs1	−103.8 (5)
O4^iii—Cs1—O3—Cs1^iv	94.78 (13)	C2—C7—C8—Cs1	79.2 (5)
O4^ii—Cs1—O3—Cs1^iv	−34.85 (9)	O3^i—Cs1—C8—O3	−57.6 (3)
C8^ii—Cs1—O3—Cs1^iv	−21.02 (10)	O1^ii—Cs1—C8—O3	44.1 (4)
O1—Cs1—O3—Cs1^iv	54.11 (9)	O4^iii—Cs1—C8—O3	−170.4 (3)
O3^iii—Cs1—O3—Cs1^iv	142.4 (2)	O4^ii—Cs1—C8—O3	61.9 (3)
C8^iii—Cs1—O3—Cs1^iv	116.55 (14)	O3^ii—Cs1—C8—O3	101.7 (3)
C8—Cs1—O3—Cs1^iv	83.2 (3)	C8^ii—Cs1—C8—O3	80.5 (3)
C7—Cs1—O3—Cs1^iv	110.01 (17)	O1—Cs1—C8—O3	143.8 (4)
O3^i—Cs1—O3—Cs1^vii	−116.2 (3)	O3^iii—Cs1—C8—O3	−143.6 (3)
O1^ii—Cs1—O3—Cs1^vii	−30.6 (3)	C8^iii—Cs1—C8—O3	−155.0 (3)
O4^iii—Cs1—O3—Cs1^vii	132.4 (2)	C7—Cs1—C8—O3	−134.2 (4)
O4^ii—Cs1—O3—Cs1^vii	2.7 (3)	O3^i—Cs1—C8—O4	−158.5 (6)
O3^ii—Cs1—O3—Cs1^vii	38.5 (2)	O1^ii—Cs1—C8—O4	−56.7 (7)
C8^ii—Cs1—O3—Cs1^vii	16.6 (3)	O4^iii—Cs1—C8—O4	88.8 (6)
O1—Cs1—O3—Cs1^vii	91.7 (3)	O4^ii—Cs1—C8—O4	−38.9 (6)
O3^iii—Cs1—O3—Cs1^vii	180.0	O3—Cs1—C8—O4	−100.8 (7)
C8^iii—Cs1—O3—Cs1^vii	154.1 (2)	O3^ii—Cs1—C8—O4	0.8 (6)
C8—Cs1—O3—Cs1^vii	120.7 (5)	C8^ii—Cs1—C8—O4	−20.3 (6)
C7—Cs1—O3—Cs1^vii	147.6 (3)	O1—Cs1—C8—O4	43.0 (5)
Cs1^iv—O1—C1—O2	−112.1 (7)	O3^iii—Cs1—C8—O4	115.6 (5)
Cs1—O1—C1—O2	143.1 (5)	C8^iii—Cs1—C8—O4	104.2 (6)
Cs1^v—O1—C1—O2	24.1 (9)	C7—Cs1—C8—O4	125.0 (7)
Cs1^iv—O1—C1—C2	67.3 (10)	O3^i—Cs1—C8—C7	76.6 (3)
Cs1—O1—C1—C2	−37.5 (7)	O1^ii—Cs1—C8—C7	178.3 (3)
Cs1^v—O1—C1—C2	−156.5 (4)	O4^iii—Cs1—C8—C7	−36.1 (3)
O1—C1—C2—C3	144.0 (6)	O4^ii—Cs1—C8—C7	−163.8 (3)
O2—C1—C2—C3	−36.6 (8)	O3—Cs1—C8—C7	134.2 (4)
O1—C1—C2—C7	−31.7 (9)	O3^ii—Cs1—C8—C7	−124.1 (3)
O2—C1—C2—C7	147.7 (5)	C8^ii—Cs1—C8—C7	−145.3 (3)
C7—C2—C3—C4	0.1 (10)	O1—Cs1—C8—C7	−81.9 (3)
C1—C2—C3—C4	−175.6 (6)	O3^iii—Cs1—C8—C7	−9.3 (3)
C2—C3—C4—C5	−1.5 (11)	C8^iii—Cs1—C8—C7	−20.8 (3)
C3—C4—C5—C6	2.5 (11)	O3^i—Cs1—C8—Cs1^iv	−138.41 (11)
C4—C5—C6—C7	−2.1 (11)	O1^ii—Cs1—C8—Cs1^iv	−36.7 (3)
C5—C6—C7—C2	0.6 (9)	O4^iii—Cs1—C8—Cs1^iv	108.87 (11)
C5—C6—C7—C8	−176.6 (6)	O4^ii—Cs1—C8—Cs1^iv	−18.84 (10)
C5—C6—C7—Cs1	98.0 (6)	O3—Cs1—C8—Cs1^iv	−80.8 (3)
C3—C2—C7—C6	0.4 (8)	O3^ii—Cs1—C8—Cs1^iv	20.88 (12)
C1—C2—C7—C6	176.0 (5)	C8^ii—Cs1—C8—Cs1^iv	−0.29 (12)
C3—C2—C7—C8	177.4 (6)	O1—Cs1—C8—Cs1^iv	63.07 (11)
C1—C2—C7—C8	−7.0 (8)	O3^iii—Cs1—C8—Cs1^iv	135.66 (12)
C3—C2—C7—Cs1	−108.8 (5)	C8^iii—Cs1—C8—Cs1^iv	124.24 (11)
C1—C2—C7—Cs1	66.8 (5)	C7—Cs1—C8—Cs1^iv	145.0 (3)
O3^i—Cs1—C7—C6	11.3 (4)	O3^i—Cs1—C8—Cs1^vii	−82.64 (16)
O4^iii—Cs1—C7—C6	−96.9 (4)	O1^ii—Cs1—C8—Cs1^vii	19.1 (3)
O4^ii—Cs1—C7—C6	134.6 (4)	O4^iii—Cs1—C8—Cs1^vii	164.63 (13)
O3—Cs1—C7—C6	94.9 (4)	O4^ii—Cs1—C8—Cs1^vii	36.93 (15)
O3^ii—Cs1—C7—C6	178.3 (4)	O3—Cs1—C8—Cs1^vii	−25.0 (3)
C8^ii—Cs1—C7—C6	158.0 (4)	O3^ii—Cs1—C8—Cs1^vii	76.64 (16)
O1—Cs1—C7—C6	−166.7 (5)	C8^ii—Cs1—C8—Cs1^vii	55.47 (12)
O3^iii—Cs1—C7—C6	−70.0 (4)	O1—Cs1—C8—Cs1^vii	118.83 (19)
C8^iii—Cs1—C7—C6	−80.9 (4)	O3^iii—Cs1—C8—Cs1^vii	−168.58 (11)
C8—Cs1—C7—C6	116.6 (5)	C8^iii—Cs1—C8—Cs1^vii	180.0
O3^i—Cs1—C7—C2	130.3 (3)	C7—Cs1—C8—Cs1^vii	−159.2 (3)

Symmetry codes: (i) −x+5/2, y, z+1/2; (ii) −x+2, −y+2, z+1/2; (iii) x, y, z+1; (iv) −x+2, −y+2, z−1/2; (v) x−1/2, −y+2, z; (vi) −x+5/2, y, z−1/2; (vii) x, y, z−1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···O4^viii	0.82	1.71	2.52 (1)	173 (1)

Symmetry code: (viii) −x+3/2, y, z+1/2.