Na_2.54Cs_1.14Mo₉S₁₁, a quaternary reduced molybdenum sulfide containing Mo₉ clusters

Sodium caesium nona­molybdenum undeca­sulfide, Na_2.54Cs_1.14Mo₉S₁₁, is isostructural with Ag_1.91Cs_1.16Mo₉S₁₁. Its crystal structure consists of Mo₉S₁₁S₆ cluster units with crystallographic (C_3h) symmetry and inter­connected through inter­unit Mo-S bonds. The Mo-S framework delimits channels in which the Cs⁺ cations are disordered. The Na⁺ cations are located on the mirror planes around the threefold axis between two consecutive Mo₉S₁₁S₆ units.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](o-S) = 0.001 Å
• Disorder in solvent or counterion
• R factor = 0.029
• wR factor = 0.067
• Data-to-parameter ratio = 42.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT214_ALERT_2_C Atom Cs1     (Anion/Solvent) ADP max/min Ratio         4.20 prolat
PLAT214_ALERT_2_C Atom Cs2     (Anion/Solvent) ADP max/min Ratio         4.30 prolat
PLAT221_ALERT_4_C Large Solvent/Anion Cs     Ueq(max)/Ueq(min) ...       3.77 Ratio
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      47.00 Perc.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1
              Mo9 S11
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              Cs2.28

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

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

---

Computing details

Data collection: COLLECT (Nonius, 1998); cell refinement: COLLECT; data reduction: EVALCCD (Duisenberg, 1998); program(s) used to solve structure: coordinates taken from an isostructural compound; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, 1996); software used to prepare material for publication: SHELXL97.

Sodium caesium nonamolybdenum undecasulfide

Crystal data

Na2.54Cs1.14Mo9S11	Dx = 4.804 Mg m^−3
Mr = 1425.92	Mo Kα radiation, λ = 0.71069 Å
Hexagonal, P63/m	Cell parameters from 17022 reflections
Hall symbol: -P 6c	θ = 2.0–39.1°
a = 9.8888 (2) Å	µ = 8.80 mm^−1
c = 11.6398 (3) Å	T = 293 K
V = 985.74 (4) Å^3	Truncated octahedron, black
Z = 2	0.11 × 0.09 × 0.08 mm
F(000) = 1289

Data collection

Nonius KappaCCD diffractometer	2112 independent reflections
Radiation source: fine-focus sealed tube	1618 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.039
φ and ω scans	θmax = 40.0°, θmin = 3.0°
Absorption correction: analytical (de Meulenaar & Tompa, 1965)	h = −14→17
Tmin = 0.562, Tmax = 0.678	k = −16→17
20415 measured reflections	l = −21→20

Refinement

Refinement on F^2	Primary atom site location: isomorphous structure methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.029	w = 1/[σ^2(Fo^2) + (0.0145P)^2 + 6.9989P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.067	(Δ/σ)max < 0.001
S = 1.16	Δρmax = 2.84 e Å^−3
2112 reflections	Δρmin = −2.10 e Å^−3
50 parameters	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00082 (11)

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	Occ. (<1)
Mo1	0.51974 (3)	0.34462 (3)	−0.06086 (2)	0.00738 (6)
Mo2	0.50528 (4)	0.18070 (4)	−0.2500	0.00721 (7)
S1	0.36432 (9)	0.05329 (9)	−0.06686 (7)	0.00963 (12)
S2	0.65178 (13)	0.03935 (13)	−0.2500	0.01112 (18)
S3	0.6667	0.3333	0.10097 (11)	0.0120 (2)
Na	0.4276 (3)	0.2611 (3)	0.2500	0.0180 (7)	0.845 (11)
Cs1	0.0000	0.0000	0.0000	0.085 (4)	0.57 (3)
Cs2	0.0000	0.0000	−0.109 (7)	0.32 (3)	0.284 (18)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mo1	0.00844 (10)	0.00828 (10)	0.00544 (9)	0.00419 (8)	0.00035 (7)	−0.00009 (7)
Mo2	0.00816 (13)	0.00810 (13)	0.00512 (12)	0.00388 (11)	0.000	0.000
S1	0.0103 (3)	0.0090 (3)	0.0086 (3)	0.0041 (2)	0.0012 (2)	0.0016 (2)
S2	0.0141 (4)	0.0101 (4)	0.0105 (4)	0.0070 (4)	0.000	0.000
S3	0.0147 (3)	0.0147 (3)	0.0065 (5)	0.00737 (16)	0.000	0.000
Na	0.0221 (14)	0.0177 (13)	0.0196 (13)	0.0140 (11)	0.000	0.000
Cs1	0.0129 (10)	0.0129 (10)	0.230 (9)	0.0065 (5)	0.000	0.000
Cs2	0.048 (2)	0.048 (2)	0.87 (10)	0.0241 (11)	0.000	0.000

Geometric parameters (Å, º)

Mo1—S3	2.4153 (11)	S3—Na^ii	2.724 (2)
Mo1—S1	2.4978 (8)	S3—Na^i	2.724 (2)
Mo1—S1^i	2.5046 (8)	S3—Na	2.724 (2)
Mo1—S2^i	2.5696 (6)	Na—S2^viii	2.666 (3)
Mo1—Mo1^i	2.6186 (4)	Na—S3^xi	2.724 (2)
Mo1—Mo1^ii	2.6186 (4)	Na—S1^xii	2.8450 (19)
Mo1—S1^iii	2.6286 (8)	Na—S1^iii	2.8450 (19)
Mo1—Mo2^i	2.6712 (3)	Na—Mo2^iii	3.055 (3)
Mo1—Mo2	2.6951 (3)	Na—S2^iii	3.348 (3)
Mo2—S2^i	2.4551 (12)	Na—Na^i	3.637 (5)
Mo2—S2	2.4652 (12)	Na—Na^ii	3.637 (5)
Mo2—S1^iv	2.5136 (8)	Na—Cs2^vii	4.04 (3)
Mo2—S1	2.5136 (8)	Na—Cs2^xiii	4.04 (3)
Mo2—Mo1^ii	2.6712 (3)	Na—Cs1	4.701 (2)
Mo2—Mo1^v	2.6712 (3)	Cs1—Cs2^vii	1.27 (8)
Mo2—Mo2^ii	2.6925 (6)	Cs1—Cs2	1.27 (8)
Mo2—Mo2^i	2.6925 (6)	Cs1—S1^iii	3.4590 (8)
Mo2—Mo1^iv	2.6951 (3)	Cs1—S1^xiv	3.4590 (8)
Mo2—Na^vi	3.055 (3)	Cs1—S1^vi	3.4590 (8)
S1—Mo1^ii	2.5046 (8)	Cs1—S1^vii	3.4590 (8)
S1—Mo1^vi	2.6286 (8)	Cs1—S1^xv	3.4590 (8)
S1—Na^vi	2.8450 (19)	Cs1—Cs2^iv	4.55 (8)
S1—Cs2	3.406 (12)	Cs1—Cs2^xiii	4.55 (8)
S1—Cs1	3.4590 (8)	Cs1—Na^vii	4.701 (2)
S1—Cs2^vii	3.94 (4)	Cs2—Cs2^vii	2.53 (17)
S2—Mo2^ii	2.4551 (12)	Cs2—Cs2^iv	3.29 (17)
S2—Mo1^ii	2.5696 (6)	Cs2—S1^xiv	3.406 (12)
S2—Mo1^v	2.5696 (6)	Cs2—S1^xv	3.406 (12)
S2—Na^viii	2.666 (3)	Cs2—S1^iii	3.94 (4)
S2—Na^vi	3.348 (3)	Cs2—S1^vi	3.94 (4)
S2—Cs2^ix	4.01 (3)	Cs2—S1^vii	3.94 (4)
S2—Cs2^x	4.01 (3)	Cs2—S2^xvi	4.01 (3)
S3—Mo1^ii	2.4153 (11)	Cs2—S2^i	4.01 (3)
S3—Mo1^i	2.4153 (11)	Cs2—S2^xvii	4.01 (3)
S3—Mo1—S1	90.34 (2)	Mo2^iii—Na—S2^iii	45.00 (4)
S3—Mo1—S1^i	90.18 (2)	S2^viii—Na—Na^i	121.92 (9)
S1—Mo1—S1^i	175.50 (3)	S3^xi—Na—Na^i	48.11 (3)
S3—Mo1—S2^i	172.18 (3)	S3—Na—Na^i	48.11 (3)
S1—Mo1—S2^i	88.17 (3)	S1^xii—Na—Na^i	99.78 (9)
S1^i—Mo1—S2^i	90.71 (3)	S1^iii—Na—Na^i	99.78 (9)
S3—Mo1—Mo1^i	57.175 (17)	Mo2^iii—Na—Na^i	89.65 (11)
S1—Mo1—Mo1^i	118.54 (2)	S2^iii—Na—Na^i	44.64 (8)
S1^i—Mo1—Mo1^i	58.31 (2)	S2^viii—Na—Na^ii	61.92 (9)
S2^i—Mo1—Mo1^i	117.18 (2)	S3^xi—Na—Na^ii	48.11 (3)
S3—Mo1—Mo1^ii	57.175 (17)	S3—Na—Na^ii	48.11 (3)
S1—Mo1—Mo1^ii	58.56 (2)	S1^xii—Na—Na^ii	129.74 (4)
S1^i—Mo1—Mo1^ii	118.28 (2)	S1^iii—Na—Na^ii	129.74 (4)
S2^i—Mo1—Mo1^ii	115.83 (2)	Mo2^iii—Na—Na^ii	149.65 (11)
Mo1^i—Mo1—Mo1^ii	60.0	S2^iii—Na—Na^ii	104.64 (8)
S3—Mo1—S1^iii	94.31 (3)	Na^i—Na—Na^ii	60.0
S1—Mo1—S1^iii	92.76 (3)	S2^viii—Na—Cs2^vii	69.94 (19)
S1^i—Mo1—S1^iii	91.65 (2)	S3^xi—Na—Cs2^vii	157.0 (8)
S2^i—Mo1—S1^iii	93.43 (3)	S3—Na—Cs2^vii	113.7 (11)
Mo1^i—Mo1—S1^iii	135.106 (19)	S1^xii—Na—Cs2^vii	92.9 (9)
Mo1^ii—Mo1—S1^iii	136.046 (19)	S1^iii—Na—Cs2^vii	56.1 (8)
S3—Mo1—Mo2^i	118.40 (2)	Mo2^iii—Na—Cs2^vii	81.31 (10)
S1—Mo1—Mo2^i	117.98 (2)	S2^iii—Na—Cs2^vii	122.0 (3)
S1^i—Mo1—Mo2^i	58.003 (19)	Na^i—Na—Cs2^vii	154.2 (10)
S2^i—Mo1—Mo2^i	56.08 (2)	Na^ii—Na—Cs2^vii	125.9 (4)
Mo1^i—Mo1—Mo2^i	61.250 (10)	S2^viii—Na—Cs2^xiii	69.94 (19)
Mo1^ii—Mo1—Mo2^i	91.051 (9)	S3^xi—Na—Cs2^xiii	113.7 (11)
S1^iii—Mo1—Mo2^i	132.89 (2)	S3—Na—Cs2^xiii	157.0 (8)
S3—Mo1—Mo2	117.49 (2)	S1^xii—Na—Cs2^xiii	56.1 (8)
S1—Mo1—Mo2	57.751 (19)	S1^iii—Na—Cs2^xiii	92.9 (9)
S1^i—Mo1—Mo2	118.19 (2)	Mo2^iii—Na—Cs2^xiii	81.31 (10)
S2^i—Mo1—Mo2	55.53 (2)	S2^iii—Na—Cs2^xiii	122.0 (3)
Mo1^i—Mo1—Mo2	90.522 (9)	Na^i—Na—Cs2^xiii	154.2 (10)
Mo1^ii—Mo1—Mo2	60.337 (10)	Na^ii—Na—Cs2^xiii	125.9 (4)
S1^iii—Mo1—Mo2	134.35 (2)	Cs2^vii—Na—Cs2^xiii	48 (2)
Mo2^i—Mo1—Mo2	60.228 (14)	S2^viii—Na—Cs1	72.85 (5)
S2^i—Mo2—S2	173.65 (3)	S3^xi—Na—Cs1	164.32 (8)
S2^i—Mo2—S1^iv	90.40 (2)	S3—Na—Cs1	100.03 (3)
S2—Mo2—S1^iv	92.96 (2)	S1^xii—Na—Cs1	104.25 (7)
S2^i—Mo2—S1	90.40 (2)	S1^iii—Na—Cs1	47.04 (4)
S2—Mo2—S1	92.96 (2)	Mo2^iii—Na—Cs1	82.53 (5)
S1^iv—Mo2—S1	116.00 (4)	S2^iii—Na—Cs1	117.12 (5)
S2^i—Mo2—Mo1^ii	118.018 (14)	Na^i—Na—Cs1	140.69 (4)
S2—Mo2—Mo1^ii	59.877 (12)	Na^ii—Na—Cs1	120.23 (7)
S1^iv—Mo2—Mo1^ii	149.68 (2)	Cs2^vii—Na—Cs1	14.3 (11)
S1—Mo2—Mo1^ii	57.675 (18)	Cs2^xiii—Na—Cs1	62.2 (11)
S2^i—Mo2—Mo1^v	118.018 (14)	Cs2^vii—Cs1—Cs2	180.000 (3)
S2—Mo2—Mo1^v	59.877 (12)	Cs2^vii—Cs1—S1^iii	76.997 (13)
S1^iv—Mo2—Mo1^v	57.675 (18)	Cs2—Cs1—S1^iii	103.003 (13)
S1—Mo2—Mo1^v	149.68 (2)	Cs2^vii—Cs1—S1^xiv	103.003 (13)
Mo1^ii—Mo2—Mo1^v	111.016 (16)	Cs2—Cs1—S1^xiv	76.997 (13)
S2^i—Mo2—Mo2^ii	117.00 (3)	S1^iii—Cs1—S1^xiv	180.00 (2)
S2—Mo2—Mo2^ii	56.64 (3)	Cs2^vii—Cs1—S1	103.003 (13)
S1^iv—Mo2—Mo2^ii	117.96 (2)	Cs2—Cs1—S1	76.997 (13)
S1—Mo2—Mo2^ii	117.96 (2)	S1^iii—Cs1—S1	64.909 (9)
Mo1^ii—Mo2—Mo2^ii	60.325 (11)	S1^xiv—Cs1—S1	115.091 (9)
Mo1^v—Mo2—Mo2^ii	60.325 (11)	Cs2^vii—Cs1—S1^vi	76.997 (13)
S2^i—Mo2—Mo2^i	57.00 (3)	Cs2—Cs1—S1^vi	103.003 (13)
S2—Mo2—Mo2^i	116.64 (3)	S1^iii—Cs1—S1^vi	115.091 (9)
S1^iv—Mo2—Mo2^i	116.63 (2)	S1^xiv—Cs1—S1^vi	64.909 (9)
S1—Mo2—Mo2^i	116.63 (2)	S1—Cs1—S1^vi	64.909 (9)
Mo1^ii—Mo2—Mo2^i	89.459 (9)	Cs2^vii—Cs1—S1^vii	76.997 (13)
Mo1^v—Mo2—Mo2^i	89.459 (9)	Cs2—Cs1—S1^vii	103.003 (13)
Mo2^ii—Mo2—Mo2^i	60.0	S1^iii—Cs1—S1^vii	115.091 (9)
S2^i—Mo2—Mo1	59.643 (12)	S1^xiv—Cs1—S1^vii	64.909 (9)
S2—Mo2—Mo1	118.133 (14)	S1—Cs1—S1^vii	180.00 (2)
S1^iv—Mo2—Mo1	147.52 (2)	S1^vi—Cs1—S1^vii	115.091 (9)
S1—Mo2—Mo1	57.184 (18)	Cs2^vii—Cs1—S1^xv	103.003 (13)
Mo1^ii—Mo2—Mo1	58.413 (10)	Cs2—Cs1—S1^xv	76.997 (13)
Mo1^v—Mo2—Mo1	145.365 (16)	S1^iii—Cs1—S1^xv	64.909 (9)
Mo2^ii—Mo2—Mo1	88.958 (9)	S1^xiv—Cs1—S1^xv	115.091 (9)
Mo2^i—Mo2—Mo1	59.446 (10)	S1—Cs1—S1^xv	115.091 (9)
S2^i—Mo2—Mo1^iv	59.643 (12)	S1^vi—Cs1—S1^xv	180.00 (2)
S2—Mo2—Mo1^iv	118.133 (14)	S1^vii—Cs1—S1^xv	64.909 (9)
S1^iv—Mo2—Mo1^iv	57.184 (18)	Cs2^vii—Cs1—Cs2^iv	180.000 (3)
S1—Mo2—Mo1^iv	147.52 (2)	Cs2—Cs1—Cs2^iv	0.000 (3)
Mo1^ii—Mo2—Mo1^iv	145.365 (16)	S1^iii—Cs1—Cs2^iv	103.003 (13)
Mo1^v—Mo2—Mo1^iv	58.413 (10)	S1^xiv—Cs1—Cs2^iv	76.997 (13)
Mo2^ii—Mo2—Mo1^iv	88.958 (9)	S1—Cs1—Cs2^iv	76.997 (13)
Mo2^i—Mo2—Mo1^iv	59.446 (10)	S1^vi—Cs1—Cs2^iv	103.003 (13)
Mo1—Mo2—Mo1^iv	109.551 (16)	S1^vii—Cs1—Cs2^iv	103.003 (13)
S2^i—Mo2—Na^vi	112.55 (6)	S1^xv—Cs1—Cs2^iv	76.997 (13)
S2—Mo2—Na^vi	73.80 (6)	Cs2^vii—Cs1—Cs2^xiii	0.000 (3)
S1^iv—Mo2—Na^vi	60.53 (2)	Cs2—Cs1—Cs2^xiii	180.000 (3)
S1—Mo2—Na^vi	60.53 (2)	S1^iii—Cs1—Cs2^xiii	76.997 (13)
Mo1^ii—Mo2—Na^vi	96.43 (3)	S1^xiv—Cs1—Cs2^xiii	103.003 (13)
Mo1^v—Mo2—Na^vi	96.43 (3)	S1—Cs1—Cs2^xiii	103.003 (13)
Mo2^ii—Mo2—Na^vi	130.44 (6)	S1^vi—Cs1—Cs2^xiii	76.997 (13)
Mo2^i—Mo2—Na^vi	169.56 (6)	S1^vii—Cs1—Cs2^xiii	76.997 (13)
Mo1—Mo2—Na^vi	116.78 (2)	S1^xv—Cs1—Cs2^xiii	103.003 (13)
Mo1^iv—Mo2—Na^vi	116.78 (2)	Cs2^iv—Cs1—Cs2^xiii	180.000 (3)
Mo1—S1—Mo1^ii	63.13 (2)	Cs2^vii—Cs1—Na	51.75 (2)
Mo1—S1—Mo2	65.07 (2)	Cs2—Cs1—Na	128.25 (2)
Mo1^ii—S1—Mo2	64.32 (2)	S1^iii—Cs1—Na	37.01 (3)
Mo1—S1—Mo1^vi	135.54 (3)	S1^xiv—Cs1—Na	142.99 (3)
Mo1^ii—S1—Mo1^vi	88.35 (2)	S1—Cs1—Na	58.21 (3)
Mo2—S1—Mo1^vi	133.99 (3)	S1^vi—Cs1—Na	81.60 (3)
Mo1—S1—Na^vi	132.93 (5)	S1^vii—Cs1—Na	121.79 (3)
Mo1^ii—S1—Na^vi	105.99 (6)	S1^xv—Cs1—Na	98.40 (3)
Mo2—S1—Na^vi	69.19 (4)	Cs2^iv—Cs1—Na	128.25 (2)
Mo1^vi—S1—Na^vi	85.58 (5)	Cs2^xiii—Cs1—Na	51.75 (2)
Mo1—S1—Cs2	100.12 (2)	Cs2^vii—Cs1—Na^vii	128.25 (2)
Mo1^ii—S1—Cs2	162.0 (5)	Cs2—Cs1—Na^vii	51.75 (2)
Mo2—S1—Cs2	103.6 (13)	S1^iii—Cs1—Na^vii	142.99 (3)
Mo1^vi—S1—Cs2	109.3 (8)	S1^xiv—Cs1—Na^vii	37.01 (3)
Na^vi—S1—Cs2	80.0 (10)	S1—Cs1—Na^vii	121.79 (3)
Mo1—S1—Cs1	99.37 (2)	S1^vi—Cs1—Na^vii	98.40 (3)
Mo1^ii—S1—Cs1	157.81 (3)	S1^vii—Cs1—Na^vii	58.21 (3)
Mo2—S1—Cs1	122.78 (3)	S1^xv—Cs1—Na^vii	81.60 (3)
Mo1^vi—S1—Cs1	96.76 (2)	Cs2^iv—Cs1—Na^vii	51.75 (2)
Na^vi—S1—Cs1	95.95 (6)	Cs2^xiii—Cs1—Na^vii	128.25 (2)
Mo1—S1—Cs2^vii	97.69 (12)	Na—Cs1—Na^vii	180.00 (6)
Mo1^ii—S1—Cs2^vii	143.5 (9)	Cs1—Cs2—Cs2^vii	0.000 (1)
Mo2—S1—Cs2^vii	138.4 (9)	Cs1—Cs2—Cs2^iv	180.000 (4)
Mo1^vi—S1—Cs2^vii	85.5 (6)	Cs2^vii—Cs2—Cs2^iv	180.000 (4)
Na^vi—S1—Cs2^vii	109.4 (8)	Cs1—Cs2—S1^xiv	81.7 (14)
Mo2^ii—S2—Mo2	66.35 (3)	Cs2^vii—Cs2—S1^xiv	81.7 (14)
Mo2^ii—S2—Mo1^ii	64.83 (2)	Cs2^iv—Cs2—S1^xiv	98.3 (14)
Mo2—S2—Mo1^ii	64.04 (2)	Cs1—Cs2—S1	81.7 (14)
Mo2^ii—S2—Mo1^v	64.83 (2)	Cs2^vii—Cs2—S1	81.7 (14)
Mo2—S2—Mo1^v	64.04 (2)	Cs2^iv—Cs2—S1	98.3 (14)
Mo1^ii—S2—Mo1^v	117.91 (4)	S1^xiv—Cs2—S1	118.0 (7)
Mo2^ii—S2—Na^viii	159.02 (8)	Cs1—Cs2—S1^xv	81.7 (14)
Mo2—S2—Na^viii	134.63 (8)	Cs2^vii—Cs2—S1^xv	81.7 (14)
Mo1^ii—S2—Na^viii	120.10 (2)	Cs2^iv—Cs2—S1^xv	98.3 (14)
Mo1^v—S2—Na^viii	120.10 (2)	S1^xiv—Cs2—S1^xv	118.0 (7)
Mo2^ii—S2—Na^vi	127.55 (6)	S1—Cs2—S1^xv	118.0 (7)
Mo2—S2—Na^vi	61.20 (5)	Cs1—Cs2—S1^iii	58.7 (11)
Mo1^ii—S2—Na^vi	91.61 (4)	Cs2^vii—Cs2—S1^iii	58.7 (11)
Mo1^v—S2—Na^vi	91.61 (4)	Cs2^iv—Cs2—S1^iii	121.3 (11)
Na^viii—S2—Na^vi	73.43 (11)	S1^xiv—Cs2—S1^iii	140 (2)
Mo2^ii—S2—Cs2^ix	89.57 (3)	S1—Cs2—S1^iii	60.2 (6)
Mo2—S2—Cs2^ix	146.4 (7)	S1^xv—Cs2—S1^iii	60.2 (6)
Mo1^ii—S2—Cs2^ix	84.9 (10)	Cs1—Cs2—S1^vi	58.7 (11)
Mo1^v—S2—Cs2^ix	127.9 (9)	Cs2^vii—Cs2—S1^vi	58.7 (11)
Na^viii—S2—Cs2^ix	71.36 (18)	Cs2^iv—Cs2—S1^vi	121.3 (11)
Na^vi—S2—Cs2^ix	136.7 (5)	S1^xiv—Cs2—S1^vi	60.2 (6)
Mo2^ii—S2—Cs2^x	89.57 (3)	S1—Cs2—S1^vi	60.2 (6)
Mo2—S2—Cs2^x	146.4 (7)	S1^xv—Cs2—S1^vi	140 (2)
Mo1^ii—S2—Cs2^x	127.9 (9)	S1^iii—Cs2—S1^vi	95.5 (14)
Mo1^v—S2—Cs2^x	84.9 (10)	Cs1—Cs2—S1^vii	58.7 (11)
Na^viii—S2—Cs2^x	71.36 (18)	Cs2^vii—Cs2—S1^vii	58.7 (11)
Na^vi—S2—Cs2^x	136.7 (5)	Cs2^iv—Cs2—S1^vii	121.3 (11)
Cs2^ix—S2—Cs2^x	48 (2)	S1^xiv—Cs2—S1^vii	60.2 (6)
Mo1^ii—S3—Mo1^i	65.65 (3)	S1—Cs2—S1^vii	140 (2)
Mo1^ii—S3—Mo1	65.65 (3)	S1^xv—Cs2—S1^vii	60.2 (6)
Mo1^i—S3—Mo1	65.65 (3)	S1^iii—Cs2—S1^vii	95.5 (14)
Mo1^ii—S3—Na^ii	92.62 (4)	S1^vi—Cs2—S1^vii	95.5 (14)
Mo1^i—S3—Na^ii	125.01 (5)	Cs1—Cs2—S2^xvi	114.2 (11)
Mo1—S3—Na^ii	150.54 (5)	Cs2^vii—Cs2—S2^xvi	114.2 (11)
Mo1^ii—S3—Na^i	150.54 (5)	Cs2^iv—Cs2—S2^xvi	65.8 (11)
Mo1^i—S3—Na^i	92.62 (4)	S1^xiv—Cs2—S2^xvi	56.1 (3)
Mo1—S3—Na^i	125.01 (5)	S1—Cs2—S2^xvi	78.2 (4)
Na^ii—S3—Na^i	83.77 (6)	S1^xv—Cs2—S2^xvi	160 (2)
Mo1^ii—S3—Na	125.01 (5)	S1^iii—Cs2—S2^xvi	138.2 (3)
Mo1^i—S3—Na	150.54 (5)	S1^vi—Cs2—S2^xvi	56.86 (6)
Mo1—S3—Na	92.62 (4)	S1^vii—Cs2—S2^xvi	116.1 (2)
Na^ii—S3—Na	83.77 (6)	Cs1—Cs2—S2^i	114.2 (11)
Na^i—S3—Na	83.77 (6)	Cs2^vii—Cs2—S2^i	114.2 (11)
S2^viii—Na—S3^xi	91.48 (7)	Cs2^iv—Cs2—S2^i	65.8 (11)
S2^viii—Na—S3	91.48 (7)	S1^xiv—Cs2—S2^i	160 (2)
S3^xi—Na—S3	79.12 (9)	S1—Cs2—S2^i	56.1 (3)
S2^viii—Na—S1^xii	116.97 (7)	S1^xv—Cs2—S2^i	78.2 (4)
S3^xi—Na—S1^xii	83.28 (4)	S1^iii—Cs2—S2^i	56.86 (6)
S3—Na—S1^xii	146.86 (11)	S1^vi—Cs2—S2^i	116.1 (2)
S2^viii—Na—S1^iii	116.97 (7)	S1^vii—Cs2—S2^i	138.2 (3)
S3^xi—Na—S1^iii	146.86 (11)	S2^xvi—Cs2—S2^i	104.3 (13)
S3—Na—S1^iii	83.28 (4)	Cs1—Cs2—S2^xvii	114.2 (11)
S1^xii—Na—S1^iii	97.06 (8)	Cs2^vii—Cs2—S2^xvii	114.2 (11)
S2^viii—Na—Mo2^iii	148.43 (11)	Cs2^iv—Cs2—S2^xvii	65.8 (11)
S3^xi—Na—Mo2^iii	112.42 (7)	S1^xiv—Cs2—S2^xvii	78.2 (4)
S3—Na—Mo2^iii	112.42 (7)	S1—Cs2—S2^xvii	160 (2)
S1^xii—Na—Mo2^iii	50.28 (4)	S1^xv—Cs2—S2^xvii	56.1 (3)
S1^iii—Na—Mo2^iii	50.28 (4)	S1^iii—Cs2—S2^xvii	116.1 (2)
S2^viii—Na—S2^iii	166.57 (11)	S1^vi—Cs2—S2^xvii	138.2 (3)
S3^xi—Na—S2^iii	78.22 (7)	S1^vii—Cs2—S2^xvii	56.86 (6)
S3—Na—S2^iii	78.22 (7)	S2^xvi—Cs2—S2^xvii	104.3 (13)
S1^xii—Na—S2^iii	70.80 (6)	S2^i—Cs2—S2^xvii	104.3 (13)
S1^iii—Na—S2^iii	70.80 (6)

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