Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806002984/wm6131sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806002984/wm6131Isup2.hkl |
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (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
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.
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) Å3 | Truncated octahedron, black |
Z = 2 | 0.11 × 0.09 × 0.08 mm |
F(000) = 1289 |
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 on F2 | Primary atom site location: isomorphous structure methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.029 | w = 1/[σ2(Fo2) + (0.0145P)2 + 6.9989P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 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+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.00082 (11) |
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. |
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) |
U11 | U22 | U33 | U12 | U13 | U23 | |
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 |
Mo1—S3 | 2.4153 (11) | S3—Naii | 2.724 (2) |
Mo1—S1 | 2.4978 (8) | S3—Nai | 2.724 (2) |
Mo1—S1i | 2.5046 (8) | S3—Na | 2.724 (2) |
Mo1—S2i | 2.5696 (6) | Na—S2viii | 2.666 (3) |
Mo1—Mo1i | 2.6186 (4) | Na—S3xi | 2.724 (2) |
Mo1—Mo1ii | 2.6186 (4) | Na—S1xii | 2.8450 (19) |
Mo1—S1iii | 2.6286 (8) | Na—S1iii | 2.8450 (19) |
Mo1—Mo2i | 2.6712 (3) | Na—Mo2iii | 3.055 (3) |
Mo1—Mo2 | 2.6951 (3) | Na—S2iii | 3.348 (3) |
Mo2—S2i | 2.4551 (12) | Na—Nai | 3.637 (5) |
Mo2—S2 | 2.4652 (12) | Na—Naii | 3.637 (5) |
Mo2—S1iv | 2.5136 (8) | Na—Cs2vii | 4.04 (3) |
Mo2—S1 | 2.5136 (8) | Na—Cs2xiii | 4.04 (3) |
Mo2—Mo1ii | 2.6712 (3) | Na—Cs1 | 4.701 (2) |
Mo2—Mo1v | 2.6712 (3) | Cs1—Cs2vii | 1.27 (8) |
Mo2—Mo2ii | 2.6925 (6) | Cs1—Cs2 | 1.27 (8) |
Mo2—Mo2i | 2.6925 (6) | Cs1—S1iii | 3.4590 (8) |
Mo2—Mo1iv | 2.6951 (3) | Cs1—S1xiv | 3.4590 (8) |
Mo2—Navi | 3.055 (3) | Cs1—S1vi | 3.4590 (8) |
S1—Mo1ii | 2.5046 (8) | Cs1—S1vii | 3.4590 (8) |
S1—Mo1vi | 2.6286 (8) | Cs1—S1xv | 3.4590 (8) |
S1—Navi | 2.8450 (19) | Cs1—Cs2iv | 4.55 (8) |
S1—Cs2 | 3.406 (12) | Cs1—Cs2xiii | 4.55 (8) |
S1—Cs1 | 3.4590 (8) | Cs1—Navii | 4.701 (2) |
S1—Cs2vii | 3.94 (4) | Cs2—Cs2vii | 2.53 (17) |
S2—Mo2ii | 2.4551 (12) | Cs2—Cs2iv | 3.29 (17) |
S2—Mo1ii | 2.5696 (6) | Cs2—S1xiv | 3.406 (12) |
S2—Mo1v | 2.5696 (6) | Cs2—S1xv | 3.406 (12) |
S2—Naviii | 2.666 (3) | Cs2—S1iii | 3.94 (4) |
S2—Navi | 3.348 (3) | Cs2—S1vi | 3.94 (4) |
S2—Cs2ix | 4.01 (3) | Cs2—S1vii | 3.94 (4) |
S2—Cs2x | 4.01 (3) | Cs2—S2xvi | 4.01 (3) |
S3—Mo1ii | 2.4153 (11) | Cs2—S2i | 4.01 (3) |
S3—Mo1i | 2.4153 (11) | Cs2—S2xvii | 4.01 (3) |
S3—Mo1—S1 | 90.34 (2) | Mo2iii—Na—S2iii | 45.00 (4) |
S3—Mo1—S1i | 90.18 (2) | S2viii—Na—Nai | 121.92 (9) |
S1—Mo1—S1i | 175.50 (3) | S3xi—Na—Nai | 48.11 (3) |
S3—Mo1—S2i | 172.18 (3) | S3—Na—Nai | 48.11 (3) |
S1—Mo1—S2i | 88.17 (3) | S1xii—Na—Nai | 99.78 (9) |
S1i—Mo1—S2i | 90.71 (3) | S1iii—Na—Nai | 99.78 (9) |
S3—Mo1—Mo1i | 57.175 (17) | Mo2iii—Na—Nai | 89.65 (11) |
S1—Mo1—Mo1i | 118.54 (2) | S2iii—Na—Nai | 44.64 (8) |
S1i—Mo1—Mo1i | 58.31 (2) | S2viii—Na—Naii | 61.92 (9) |
S2i—Mo1—Mo1i | 117.18 (2) | S3xi—Na—Naii | 48.11 (3) |
S3—Mo1—Mo1ii | 57.175 (17) | S3—Na—Naii | 48.11 (3) |
S1—Mo1—Mo1ii | 58.56 (2) | S1xii—Na—Naii | 129.74 (4) |
S1i—Mo1—Mo1ii | 118.28 (2) | S1iii—Na—Naii | 129.74 (4) |
S2i—Mo1—Mo1ii | 115.83 (2) | Mo2iii—Na—Naii | 149.65 (11) |
Mo1i—Mo1—Mo1ii | 60.0 | S2iii—Na—Naii | 104.64 (8) |
S3—Mo1—S1iii | 94.31 (3) | Nai—Na—Naii | 60.0 |
S1—Mo1—S1iii | 92.76 (3) | S2viii—Na—Cs2vii | 69.94 (19) |
S1i—Mo1—S1iii | 91.65 (2) | S3xi—Na—Cs2vii | 157.0 (8) |
S2i—Mo1—S1iii | 93.43 (3) | S3—Na—Cs2vii | 113.7 (11) |
Mo1i—Mo1—S1iii | 135.106 (19) | S1xii—Na—Cs2vii | 92.9 (9) |
Mo1ii—Mo1—S1iii | 136.046 (19) | S1iii—Na—Cs2vii | 56.1 (8) |
S3—Mo1—Mo2i | 118.40 (2) | Mo2iii—Na—Cs2vii | 81.31 (10) |
S1—Mo1—Mo2i | 117.98 (2) | S2iii—Na—Cs2vii | 122.0 (3) |
S1i—Mo1—Mo2i | 58.003 (19) | Nai—Na—Cs2vii | 154.2 (10) |
S2i—Mo1—Mo2i | 56.08 (2) | Naii—Na—Cs2vii | 125.9 (4) |
Mo1i—Mo1—Mo2i | 61.250 (10) | S2viii—Na—Cs2xiii | 69.94 (19) |
Mo1ii—Mo1—Mo2i | 91.051 (9) | S3xi—Na—Cs2xiii | 113.7 (11) |
S1iii—Mo1—Mo2i | 132.89 (2) | S3—Na—Cs2xiii | 157.0 (8) |
S3—Mo1—Mo2 | 117.49 (2) | S1xii—Na—Cs2xiii | 56.1 (8) |
S1—Mo1—Mo2 | 57.751 (19) | S1iii—Na—Cs2xiii | 92.9 (9) |
S1i—Mo1—Mo2 | 118.19 (2) | Mo2iii—Na—Cs2xiii | 81.31 (10) |
S2i—Mo1—Mo2 | 55.53 (2) | S2iii—Na—Cs2xiii | 122.0 (3) |
Mo1i—Mo1—Mo2 | 90.522 (9) | Nai—Na—Cs2xiii | 154.2 (10) |
Mo1ii—Mo1—Mo2 | 60.337 (10) | Naii—Na—Cs2xiii | 125.9 (4) |
S1iii—Mo1—Mo2 | 134.35 (2) | Cs2vii—Na—Cs2xiii | 48 (2) |
Mo2i—Mo1—Mo2 | 60.228 (14) | S2viii—Na—Cs1 | 72.85 (5) |
S2i—Mo2—S2 | 173.65 (3) | S3xi—Na—Cs1 | 164.32 (8) |
S2i—Mo2—S1iv | 90.40 (2) | S3—Na—Cs1 | 100.03 (3) |
S2—Mo2—S1iv | 92.96 (2) | S1xii—Na—Cs1 | 104.25 (7) |
S2i—Mo2—S1 | 90.40 (2) | S1iii—Na—Cs1 | 47.04 (4) |
S2—Mo2—S1 | 92.96 (2) | Mo2iii—Na—Cs1 | 82.53 (5) |
S1iv—Mo2—S1 | 116.00 (4) | S2iii—Na—Cs1 | 117.12 (5) |
S2i—Mo2—Mo1ii | 118.018 (14) | Nai—Na—Cs1 | 140.69 (4) |
S2—Mo2—Mo1ii | 59.877 (12) | Naii—Na—Cs1 | 120.23 (7) |
S1iv—Mo2—Mo1ii | 149.68 (2) | Cs2vii—Na—Cs1 | 14.3 (11) |
S1—Mo2—Mo1ii | 57.675 (18) | Cs2xiii—Na—Cs1 | 62.2 (11) |
S2i—Mo2—Mo1v | 118.018 (14) | Cs2vii—Cs1—Cs2 | 180.000 (3) |
S2—Mo2—Mo1v | 59.877 (12) | Cs2vii—Cs1—S1iii | 76.997 (13) |
S1iv—Mo2—Mo1v | 57.675 (18) | Cs2—Cs1—S1iii | 103.003 (13) |
S1—Mo2—Mo1v | 149.68 (2) | Cs2vii—Cs1—S1xiv | 103.003 (13) |
Mo1ii—Mo2—Mo1v | 111.016 (16) | Cs2—Cs1—S1xiv | 76.997 (13) |
S2i—Mo2—Mo2ii | 117.00 (3) | S1iii—Cs1—S1xiv | 180.00 (2) |
S2—Mo2—Mo2ii | 56.64 (3) | Cs2vii—Cs1—S1 | 103.003 (13) |
S1iv—Mo2—Mo2ii | 117.96 (2) | Cs2—Cs1—S1 | 76.997 (13) |
S1—Mo2—Mo2ii | 117.96 (2) | S1iii—Cs1—S1 | 64.909 (9) |
Mo1ii—Mo2—Mo2ii | 60.325 (11) | S1xiv—Cs1—S1 | 115.091 (9) |
Mo1v—Mo2—Mo2ii | 60.325 (11) | Cs2vii—Cs1—S1vi | 76.997 (13) |
S2i—Mo2—Mo2i | 57.00 (3) | Cs2—Cs1—S1vi | 103.003 (13) |
S2—Mo2—Mo2i | 116.64 (3) | S1iii—Cs1—S1vi | 115.091 (9) |
S1iv—Mo2—Mo2i | 116.63 (2) | S1xiv—Cs1—S1vi | 64.909 (9) |
S1—Mo2—Mo2i | 116.63 (2) | S1—Cs1—S1vi | 64.909 (9) |
Mo1ii—Mo2—Mo2i | 89.459 (9) | Cs2vii—Cs1—S1vii | 76.997 (13) |
Mo1v—Mo2—Mo2i | 89.459 (9) | Cs2—Cs1—S1vii | 103.003 (13) |
Mo2ii—Mo2—Mo2i | 60.0 | S1iii—Cs1—S1vii | 115.091 (9) |
S2i—Mo2—Mo1 | 59.643 (12) | S1xiv—Cs1—S1vii | 64.909 (9) |
S2—Mo2—Mo1 | 118.133 (14) | S1—Cs1—S1vii | 180.00 (2) |
S1iv—Mo2—Mo1 | 147.52 (2) | S1vi—Cs1—S1vii | 115.091 (9) |
S1—Mo2—Mo1 | 57.184 (18) | Cs2vii—Cs1—S1xv | 103.003 (13) |
Mo1ii—Mo2—Mo1 | 58.413 (10) | Cs2—Cs1—S1xv | 76.997 (13) |
Mo1v—Mo2—Mo1 | 145.365 (16) | S1iii—Cs1—S1xv | 64.909 (9) |
Mo2ii—Mo2—Mo1 | 88.958 (9) | S1xiv—Cs1—S1xv | 115.091 (9) |
Mo2i—Mo2—Mo1 | 59.446 (10) | S1—Cs1—S1xv | 115.091 (9) |
S2i—Mo2—Mo1iv | 59.643 (12) | S1vi—Cs1—S1xv | 180.00 (2) |
S2—Mo2—Mo1iv | 118.133 (14) | S1vii—Cs1—S1xv | 64.909 (9) |
S1iv—Mo2—Mo1iv | 57.184 (18) | Cs2vii—Cs1—Cs2iv | 180.000 (3) |
S1—Mo2—Mo1iv | 147.52 (2) | Cs2—Cs1—Cs2iv | 0.000 (3) |
Mo1ii—Mo2—Mo1iv | 145.365 (16) | S1iii—Cs1—Cs2iv | 103.003 (13) |
Mo1v—Mo2—Mo1iv | 58.413 (10) | S1xiv—Cs1—Cs2iv | 76.997 (13) |
Mo2ii—Mo2—Mo1iv | 88.958 (9) | S1—Cs1—Cs2iv | 76.997 (13) |
Mo2i—Mo2—Mo1iv | 59.446 (10) | S1vi—Cs1—Cs2iv | 103.003 (13) |
Mo1—Mo2—Mo1iv | 109.551 (16) | S1vii—Cs1—Cs2iv | 103.003 (13) |
S2i—Mo2—Navi | 112.55 (6) | S1xv—Cs1—Cs2iv | 76.997 (13) |
S2—Mo2—Navi | 73.80 (6) | Cs2vii—Cs1—Cs2xiii | 0.000 (3) |
S1iv—Mo2—Navi | 60.53 (2) | Cs2—Cs1—Cs2xiii | 180.000 (3) |
S1—Mo2—Navi | 60.53 (2) | S1iii—Cs1—Cs2xiii | 76.997 (13) |
Mo1ii—Mo2—Navi | 96.43 (3) | S1xiv—Cs1—Cs2xiii | 103.003 (13) |
Mo1v—Mo2—Navi | 96.43 (3) | S1—Cs1—Cs2xiii | 103.003 (13) |
Mo2ii—Mo2—Navi | 130.44 (6) | S1vi—Cs1—Cs2xiii | 76.997 (13) |
Mo2i—Mo2—Navi | 169.56 (6) | S1vii—Cs1—Cs2xiii | 76.997 (13) |
Mo1—Mo2—Navi | 116.78 (2) | S1xv—Cs1—Cs2xiii | 103.003 (13) |
Mo1iv—Mo2—Navi | 116.78 (2) | Cs2iv—Cs1—Cs2xiii | 180.000 (3) |
Mo1—S1—Mo1ii | 63.13 (2) | Cs2vii—Cs1—Na | 51.75 (2) |
Mo1—S1—Mo2 | 65.07 (2) | Cs2—Cs1—Na | 128.25 (2) |
Mo1ii—S1—Mo2 | 64.32 (2) | S1iii—Cs1—Na | 37.01 (3) |
Mo1—S1—Mo1vi | 135.54 (3) | S1xiv—Cs1—Na | 142.99 (3) |
Mo1ii—S1—Mo1vi | 88.35 (2) | S1—Cs1—Na | 58.21 (3) |
Mo2—S1—Mo1vi | 133.99 (3) | S1vi—Cs1—Na | 81.60 (3) |
Mo1—S1—Navi | 132.93 (5) | S1vii—Cs1—Na | 121.79 (3) |
Mo1ii—S1—Navi | 105.99 (6) | S1xv—Cs1—Na | 98.40 (3) |
Mo2—S1—Navi | 69.19 (4) | Cs2iv—Cs1—Na | 128.25 (2) |
Mo1vi—S1—Navi | 85.58 (5) | Cs2xiii—Cs1—Na | 51.75 (2) |
Mo1—S1—Cs2 | 100.12 (2) | Cs2vii—Cs1—Navii | 128.25 (2) |
Mo1ii—S1—Cs2 | 162.0 (5) | Cs2—Cs1—Navii | 51.75 (2) |
Mo2—S1—Cs2 | 103.6 (13) | S1iii—Cs1—Navii | 142.99 (3) |
Mo1vi—S1—Cs2 | 109.3 (8) | S1xiv—Cs1—Navii | 37.01 (3) |
Navi—S1—Cs2 | 80.0 (10) | S1—Cs1—Navii | 121.79 (3) |
Mo1—S1—Cs1 | 99.37 (2) | S1vi—Cs1—Navii | 98.40 (3) |
Mo1ii—S1—Cs1 | 157.81 (3) | S1vii—Cs1—Navii | 58.21 (3) |
Mo2—S1—Cs1 | 122.78 (3) | S1xv—Cs1—Navii | 81.60 (3) |
Mo1vi—S1—Cs1 | 96.76 (2) | Cs2iv—Cs1—Navii | 51.75 (2) |
Navi—S1—Cs1 | 95.95 (6) | Cs2xiii—Cs1—Navii | 128.25 (2) |
Mo1—S1—Cs2vii | 97.69 (12) | Na—Cs1—Navii | 180.00 (6) |
Mo1ii—S1—Cs2vii | 143.5 (9) | Cs1—Cs2—Cs2vii | 0.000 (1) |
Mo2—S1—Cs2vii | 138.4 (9) | Cs1—Cs2—Cs2iv | 180.000 (4) |
Mo1vi—S1—Cs2vii | 85.5 (6) | Cs2vii—Cs2—Cs2iv | 180.000 (4) |
Navi—S1—Cs2vii | 109.4 (8) | Cs1—Cs2—S1xiv | 81.7 (14) |
Mo2ii—S2—Mo2 | 66.35 (3) | Cs2vii—Cs2—S1xiv | 81.7 (14) |
Mo2ii—S2—Mo1ii | 64.83 (2) | Cs2iv—Cs2—S1xiv | 98.3 (14) |
Mo2—S2—Mo1ii | 64.04 (2) | Cs1—Cs2—S1 | 81.7 (14) |
Mo2ii—S2—Mo1v | 64.83 (2) | Cs2vii—Cs2—S1 | 81.7 (14) |
Mo2—S2—Mo1v | 64.04 (2) | Cs2iv—Cs2—S1 | 98.3 (14) |
Mo1ii—S2—Mo1v | 117.91 (4) | S1xiv—Cs2—S1 | 118.0 (7) |
Mo2ii—S2—Naviii | 159.02 (8) | Cs1—Cs2—S1xv | 81.7 (14) |
Mo2—S2—Naviii | 134.63 (8) | Cs2vii—Cs2—S1xv | 81.7 (14) |
Mo1ii—S2—Naviii | 120.10 (2) | Cs2iv—Cs2—S1xv | 98.3 (14) |
Mo1v—S2—Naviii | 120.10 (2) | S1xiv—Cs2—S1xv | 118.0 (7) |
Mo2ii—S2—Navi | 127.55 (6) | S1—Cs2—S1xv | 118.0 (7) |
Mo2—S2—Navi | 61.20 (5) | Cs1—Cs2—S1iii | 58.7 (11) |
Mo1ii—S2—Navi | 91.61 (4) | Cs2vii—Cs2—S1iii | 58.7 (11) |
Mo1v—S2—Navi | 91.61 (4) | Cs2iv—Cs2—S1iii | 121.3 (11) |
Naviii—S2—Navi | 73.43 (11) | S1xiv—Cs2—S1iii | 140 (2) |
Mo2ii—S2—Cs2ix | 89.57 (3) | S1—Cs2—S1iii | 60.2 (6) |
Mo2—S2—Cs2ix | 146.4 (7) | S1xv—Cs2—S1iii | 60.2 (6) |
Mo1ii—S2—Cs2ix | 84.9 (10) | Cs1—Cs2—S1vi | 58.7 (11) |
Mo1v—S2—Cs2ix | 127.9 (9) | Cs2vii—Cs2—S1vi | 58.7 (11) |
Naviii—S2—Cs2ix | 71.36 (18) | Cs2iv—Cs2—S1vi | 121.3 (11) |
Navi—S2—Cs2ix | 136.7 (5) | S1xiv—Cs2—S1vi | 60.2 (6) |
Mo2ii—S2—Cs2x | 89.57 (3) | S1—Cs2—S1vi | 60.2 (6) |
Mo2—S2—Cs2x | 146.4 (7) | S1xv—Cs2—S1vi | 140 (2) |
Mo1ii—S2—Cs2x | 127.9 (9) | S1iii—Cs2—S1vi | 95.5 (14) |
Mo1v—S2—Cs2x | 84.9 (10) | Cs1—Cs2—S1vii | 58.7 (11) |
Naviii—S2—Cs2x | 71.36 (18) | Cs2vii—Cs2—S1vii | 58.7 (11) |
Navi—S2—Cs2x | 136.7 (5) | Cs2iv—Cs2—S1vii | 121.3 (11) |
Cs2ix—S2—Cs2x | 48 (2) | S1xiv—Cs2—S1vii | 60.2 (6) |
Mo1ii—S3—Mo1i | 65.65 (3) | S1—Cs2—S1vii | 140 (2) |
Mo1ii—S3—Mo1 | 65.65 (3) | S1xv—Cs2—S1vii | 60.2 (6) |
Mo1i—S3—Mo1 | 65.65 (3) | S1iii—Cs2—S1vii | 95.5 (14) |
Mo1ii—S3—Naii | 92.62 (4) | S1vi—Cs2—S1vii | 95.5 (14) |
Mo1i—S3—Naii | 125.01 (5) | Cs1—Cs2—S2xvi | 114.2 (11) |
Mo1—S3—Naii | 150.54 (5) | Cs2vii—Cs2—S2xvi | 114.2 (11) |
Mo1ii—S3—Nai | 150.54 (5) | Cs2iv—Cs2—S2xvi | 65.8 (11) |
Mo1i—S3—Nai | 92.62 (4) | S1xiv—Cs2—S2xvi | 56.1 (3) |
Mo1—S3—Nai | 125.01 (5) | S1—Cs2—S2xvi | 78.2 (4) |
Naii—S3—Nai | 83.77 (6) | S1xv—Cs2—S2xvi | 160 (2) |
Mo1ii—S3—Na | 125.01 (5) | S1iii—Cs2—S2xvi | 138.2 (3) |
Mo1i—S3—Na | 150.54 (5) | S1vi—Cs2—S2xvi | 56.86 (6) |
Mo1—S3—Na | 92.62 (4) | S1vii—Cs2—S2xvi | 116.1 (2) |
Naii—S3—Na | 83.77 (6) | Cs1—Cs2—S2i | 114.2 (11) |
Nai—S3—Na | 83.77 (6) | Cs2vii—Cs2—S2i | 114.2 (11) |
S2viii—Na—S3xi | 91.48 (7) | Cs2iv—Cs2—S2i | 65.8 (11) |
S2viii—Na—S3 | 91.48 (7) | S1xiv—Cs2—S2i | 160 (2) |
S3xi—Na—S3 | 79.12 (9) | S1—Cs2—S2i | 56.1 (3) |
S2viii—Na—S1xii | 116.97 (7) | S1xv—Cs2—S2i | 78.2 (4) |
S3xi—Na—S1xii | 83.28 (4) | S1iii—Cs2—S2i | 56.86 (6) |
S3—Na—S1xii | 146.86 (11) | S1vi—Cs2—S2i | 116.1 (2) |
S2viii—Na—S1iii | 116.97 (7) | S1vii—Cs2—S2i | 138.2 (3) |
S3xi—Na—S1iii | 146.86 (11) | S2xvi—Cs2—S2i | 104.3 (13) |
S3—Na—S1iii | 83.28 (4) | Cs1—Cs2—S2xvii | 114.2 (11) |
S1xii—Na—S1iii | 97.06 (8) | Cs2vii—Cs2—S2xvii | 114.2 (11) |
S2viii—Na—Mo2iii | 148.43 (11) | Cs2iv—Cs2—S2xvii | 65.8 (11) |
S3xi—Na—Mo2iii | 112.42 (7) | S1xiv—Cs2—S2xvii | 78.2 (4) |
S3—Na—Mo2iii | 112.42 (7) | S1—Cs2—S2xvii | 160 (2) |
S1xii—Na—Mo2iii | 50.28 (4) | S1xv—Cs2—S2xvii | 56.1 (3) |
S1iii—Na—Mo2iii | 50.28 (4) | S1iii—Cs2—S2xvii | 116.1 (2) |
S2viii—Na—S2iii | 166.57 (11) | S1vi—Cs2—S2xvii | 138.2 (3) |
S3xi—Na—S2iii | 78.22 (7) | S1vii—Cs2—S2xvii | 56.86 (6) |
S3—Na—S2iii | 78.22 (7) | S2xvi—Cs2—S2xvii | 104.3 (13) |
S1xii—Na—S2iii | 70.80 (6) | S2i—Cs2—S2xvii | 104.3 (13) |
S1iii—Na—S2iii | 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. |