Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805031090/wm6093sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805031090/wm6093Isup2.hkl |
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (n-Se) = 0.003 Å
- R factor = 0.036
- wR factor = 0.101
- Data-to-parameter ratio = 15.2
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 136 SE2 -CS2 -SE3 -SN 105.60 0.30 4.454 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 144 SE2 -CS2 -SE3 -SR -143.90 0.30 4.454 1.555 1.555 7.545 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 152 SE2 -CS2 -SE3 -CS1 1.00 0.30 4.454 1.555 1.555 3.665 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 162 SE2 -CS2 -SE3 -CS1 14.90 0.30 4.454 1.555 1.555 4.445 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 170 SE2 -CS2 -SE3 -CS1 -171.80 0.30 4.454 1.555 1.555 8.645 PLAT733_ALERT_1_C Torsion Calc 62.01(11), Rep 62.02(3) ...... 3.67 su-Rat SE1 -SN -SE1 -SN 6.665 1.555 1.555 8.644 PLAT733_ALERT_1_C Torsion Calc 38.19(5), Rep 38.19(2) ...... 2.78 su-Rat SE3 -CS2 -SE3 -SR 2.655 1.555 1.555 7.545 PLAT733_ALERT_1_C Torsion Calc -38.19(5), Rep -38.19(2) ...... 2.78 su-Rat SE3 -CS2 -SE3 -SR 3.665 1.555 1.555 7.545
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 24.99 From the CIF: _reflns_number_total 792 Count of symmetry unique reflns 701 Completeness (_total/calc) 112.98% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 91 Fraction of Friedel pairs measured 0.130 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 5 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 0 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: Siemens R3m/V (Siemens, 1989); cell refinement: Siemens R3m/V; data reduction: XDISK (Siemens, 1989); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1995); software used to prepare material for publication: SHELXL97.
Cs4SrSn3Se9 | Dx = 4.744 Mg m−3 |
Mr = 1685.97 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3 | Cell parameters from 21 reflections |
Hall symbol: R 3 | θ = 4.4–18.5° |
a = 14.528 (3) Å | µ = 25.32 mm−1 |
c = 9.685 (4) Å | T = 293 K |
V = 1770.4 (9) Å3 | Prism, black |
Z = 3 | 0.11 × 0.10 × 0.09 mm |
F(000) = 2142 |
Siemens P4 four-circle diffractometer | 782 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.044 |
Graphite monochromator | θmax = 25.0°, θmin = 2.8° |
ω scans | h = −1→16 |
Absorption correction: ψ scan (XPREP in SHELXTL-Plus; Sheldrick, 1995) | k = −17→1 |
Tmin = 0.075, Tmax = 0.098 | l = −1→11 |
945 measured reflections | 3 standard reflections every 97 reflections |
792 independent reflections | intensity decay: 0.1% |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.036 | w = 1/[σ2(Fo2) + (0.0779P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.102 | (Δ/σ)max < 0.001 |
S = 1.15 | Δρmax = 1.52 e Å−3 |
792 reflections | Δρmin = −1.71 e Å−3 |
52 parameters | Absolute structure: Flack (1983), 111 Friedel pairs |
1 restraint | Absolute structure parameter: 0.02 (3) |
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 | ||
Cs1 | 1.00451 (10) | 0.56109 (9) | 0.17713 (13) | 0.0314 (4) | |
Cs2 | 0.6667 | 0.3333 | 0.1886 (3) | 0.0403 (6) | |
Sn | 0.89143 (8) | 0.23873 (9) | 0.44014 (13) | 0.0171 (3) | |
Se1 | 0.90254 (14) | 0.26040 (15) | 0.1782 (2) | 0.0216 (4) | |
Se2 | 0.94565 (15) | 0.11743 (14) | 0.5419 (2) | 0.0239 (4) | |
Se3 | 0.70045 (15) | 0.17204 (15) | 0.4813 (2) | 0.0241 (5) | |
Sr | 0.3333 | 0.6667 | −0.0147 (3) | 0.0203 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cs1 | 0.0307 (6) | 0.0301 (7) | 0.0317 (8) | 0.0138 (5) | 0.0000 (5) | −0.0029 (5) |
Cs2 | 0.0443 (9) | 0.0443 (9) | 0.0325 (13) | 0.0221 (4) | 0.000 | 0.000 |
Sn | 0.0177 (6) | 0.0174 (6) | 0.0172 (6) | 0.0095 (5) | 0.0009 (4) | −0.0007 (4) |
Se1 | 0.0160 (8) | 0.0261 (9) | 0.0177 (9) | 0.0068 (7) | 0.0000 (6) | −0.0010 (7) |
Se2 | 0.0299 (10) | 0.0221 (9) | 0.0249 (9) | 0.0170 (8) | −0.0034 (8) | −0.0008 (8) |
Se3 | 0.0211 (9) | 0.0239 (9) | 0.0286 (10) | 0.0123 (7) | 0.0020 (7) | −0.0046 (8) |
Sr | 0.0194 (8) | 0.0194 (8) | 0.0221 (15) | 0.0097 (4) | 0.000 | 0.000 |
Cs1—Se2i | 3.661 (2) | Sn—Se1v | 2.571 (2) |
Cs1—Se2ii | 3.684 (2) | Sn—Cs1xi | 4.306 (2) |
Cs1—Se3iii | 3.777 (2) | Sn—Cs1v | 4.3711 (18) |
Cs1—Se2iv | 3.826 (2) | Sn—Cs1xii | 4.4405 (18) |
Cs1—Se1v | 3.836 (3) | Se1—Sni | 2.571 (2) |
Cs1—Se1 | 3.848 (2) | Se1—Cs1i | 3.836 (3) |
Cs1—Se3ii | 3.849 (2) | Se2—Srxiii | 3.091 (3) |
Cs1—Se3iv | 3.894 (3) | Se2—Cs1v | 3.661 (2) |
Cs1—Cs1vi | 4.2184 (18) | Se2—Cs1xii | 3.684 (2) |
Cs1—Cs1vii | 4.2185 (18) | Se2—Cs2xiv | 3.754 (3) |
Cs1—Sniv | 4.306 (2) | Se2—Cs1xi | 3.826 (2) |
Cs1—Cs2 | 4.3372 (15) | Se3—Srxiv | 3.100 (2) |
Cs2—Se2iv | 3.754 (3) | Se3—Cs1x | 3.777 (2) |
Cs2—Se2viii | 3.754 (3) | Se3—Cs1xii | 3.849 (2) |
Cs2—Se2ix | 3.754 (3) | Se3—Cs1xi | 3.894 (3) |
Cs2—Se3 | 3.862 (3) | Sr—Se2xv | 3.091 (3) |
Cs2—Se3iii | 3.862 (3) | Sr—Se2xvi | 3.091 (3) |
Cs2—Se3x | 3.862 (3) | Sr—Se2vi | 3.091 (3) |
Cs2—Se1 | 4.063 (2) | Sr—Se3ix | 3.100 (2) |
Cs2—Se1x | 4.063 (2) | Sr—Se3xvii | 3.101 (2) |
Cs2—Se1iii | 4.063 (2) | Sr—Se3xviii | 3.101 (2) |
Cs2—Cs1x | 4.3372 (15) | Sr—Cs2ix | 4.488 (4) |
Cs2—Cs1iii | 4.3372 (15) | Sr—Cs1xix | 4.615 (2) |
Sn—Se2 | 2.467 (2) | Sr—Cs1xx | 4.615 (2) |
Sn—Se3 | 2.472 (2) | Sr—Cs1iii | 4.615 (2) |
Sn—Se1 | 2.551 (3) | Sr—Cs2xxi | 5.198 (5) |
Se2i—Cs1—Se2ii | 62.80 (6) | Se1x—Cs2—Se1iii | 119.939 (4) |
Se2i—Cs1—Se3iii | 120.54 (6) | Se2—Sn—Se3 | 110.63 (8) |
Se2ii—Cs1—Se3iii | 114.49 (5) | Se2—Sn—Se1 | 117.54 (9) |
Se2i—Cs1—Se2iv | 103.08 (6) | Se3—Sn—Se1 | 101.43 (8) |
Se2ii—Cs1—Se2iv | 133.72 (6) | Se2—Sn—Se1v | 109.41 (8) |
Se3iii—Cs1—Se2iv | 110.38 (5) | Se3—Sn—Se1v | 118.02 (7) |
Se2i—Cs1—Se1v | 61.28 (5) | Se1—Sn—Se1v | 99.60 (7) |
Se2ii—Cs1—Se1v | 92.77 (5) | Sn—Se1—Sni | 107.45 (8) |
Se3iii—Cs1—Se1v | 59.57 (5) | Sn—Se1—Cs1i | 141.88 (7) |
Se2iv—Cs1—Se1v | 119.93 (5) | Sni—Se1—Cs1i | 96.13 (7) |
Se2i—Cs1—Se1 | 66.35 (4) | Sn—Se1—Cs1 | 96.18 (7) |
Se2ii—Cs1—Se1 | 129.14 (5) | Sni—Se1—Cs1 | 83.30 (5) |
Se3iii—Cs1—Se1 | 90.19 (5) | Cs1i—Se1—Cs1 | 116.38 (6) |
Se2iv—Cs1—Se1 | 59.77 (4) | Sn—Se1—Cs2 | 89.89 (7) |
Se1v—Cs1—Se1 | 61.22 (4) | Sni—Se1—Cs2 | 146.75 (7) |
Se2i—Cs1—Se3ii | 127.86 (5) | Cs1i—Se1—Cs2 | 85.92 (5) |
Se2ii—Cs1—Se3ii | 65.20 (4) | Cs1—Se1—Cs2 | 66.43 (4) |
Se3iii—Cs1—Se3ii | 84.33 (4) | Sn—Se2—Srxiii | 112.06 (9) |
Se2iv—Cs1—Se3ii | 109.69 (5) | Sn—Se2—Cs1v | 88.78 (6) |
Se1v—Cs1—Se3ii | 125.67 (5) | Srxiii—Se2—Cs1v | 85.79 (5) |
Se1—Cs1—Se3ii | 165.47 (6) | Sn—Se2—Cs1xii | 90.19 (6) |
Se2i—Cs1—Se3iv | 76.91 (5) | Srxiii—Se2—Cs1xii | 85.39 (5) |
Se2ii—Cs1—Se3iv | 70.32 (5) | Cs1v—Se2—Cs1xii | 170.01 (7) |
Se3iii—Cs1—Se3iv | 162.46 (5) | Sn—Se2—Cs2xiv | 149.60 (8) |
Se2iv—Cs1—Se3iv | 63.47 (5) | Srxiii—Se2—Cs2xiv | 98.33 (7) |
Se1v—Cs1—Se3iv | 137.97 (6) | Cs1v—Se2—Cs2xiv | 93.14 (5) |
Se1—Cs1—Se3iv | 99.44 (5) | Cs1xii—Se2—Cs2xiv | 92.77 (5) |
Se3ii—Cs1—Se3iv | 82.78 (4) | Sn—Se2—Cs1xi | 83.36 (6) |
Se2iv—Cs2—Se2viii | 61.28 (6) | Srxiii—Se2—Cs1xi | 149.94 (7) |
Se2iv—Cs2—Se2ix | 61.28 (6) | Cs1v—Se2—Cs1xi | 121.38 (6) |
Se2viii—Cs2—Se2ix | 61.28 (6) | Cs1xii—Se2—Cs1xi | 68.32 (5) |
Se2iv—Cs2—Se3 | 116.63 (4) | Cs2xiv—Se2—Cs1xi | 69.80 (5) |
Se2viii—Cs2—Se3 | 110.09 (5) | Sn—Se3—Srxiv | 111.14 (7) |
Se2ix—Cs2—Se3 | 171.30 (5) | Sn—Se3—Cs1x | 105.77 (7) |
Se2iv—Cs2—Se3iii | 110.09 (5) | Srxiv—Se3—Cs1x | 133.32 (7) |
Se2viii—Cs2—Se3iii | 171.30 (5) | Sn—Se3—Cs1xii | 86.37 (6) |
Se2ix—Cs2—Se3iii | 116.63 (4) | Srxiv—Se3—Cs1xii | 140.95 (8) |
Se3—Cs2—Se3iii | 72.06 (6) | Cs1x—Se3—Cs1xii | 67.16 (4) |
Se2iv—Cs2—Se3x | 171.30 (5) | Sn—Se3—Cs2 | 95.85 (6) |
Se2viii—Cs2—Se3x | 116.63 (4) | Srxiv—Se3—Cs2 | 79.43 (8) |
Se2ix—Cs2—Se3x | 110.09 (5) | Cs1x—Se3—Cs2 | 69.17 (5) |
Se3—Cs2—Se3x | 72.06 (6) | Cs1xii—Se3—Cs2 | 135.12 (6) |
Se3iii—Cs2—Se3x | 72.06 (6) | Sn—Se3—Cs1xi | 81.85 (6) |
Se2iv—Cs2—Se1 | 58.41 (4) | Srxiv—Se3—Cs1xi | 81.72 (7) |
Se2viii—Cs2—Se1 | 88.21 (5) | Cs1x—Se3—Cs1xi | 131.88 (6) |
Se2ix—Cs2—Se1 | 119.67 (7) | Cs1xii—Se3—Cs1xi | 66.02 (4) |
Se3—Cs2—Se1 | 58.69 (4) | Cs2—Se3—Cs1xi | 158.74 (6) |
Se3iii—Cs2—Se1 | 85.88 (4) | Se2xv—Sr—Se2xvi | 76.47 (9) |
Se3x—Cs2—Se1 | 130.24 (7) | Se2xv—Sr—Se2vi | 76.47 (9) |
Se2iv—Cs2—Se1x | 119.67 (7) | Se2xvi—Sr—Se2vi | 76.47 (9) |
Se2viii—Cs2—Se1x | 58.41 (4) | Se2xv—Sr—Se3ix | 166.06 (9) |
Se2ix—Cs2—Se1x | 88.21 (5) | Se2xvi—Sr—Se3ix | 89.70 (5) |
Se3—Cs2—Se1x | 85.88 (4) | Se2vi—Sr—Se3ix | 98.82 (5) |
Se3iii—Cs2—Se1x | 130.24 (7) | Se2xv—Sr—Se3xvii | 98.82 (5) |
Se3x—Cs2—Se1x | 58.69 (4) | Se2xvi—Sr—Se3xvii | 166.06 (9) |
Se1—Cs2—Se1x | 119.939 (4) | Se2vi—Sr—Se3xvii | 89.70 (5) |
Se2iv—Cs2—Se1iii | 88.21 (5) | Se3ix—Sr—Se3xvii | 94.23 (8) |
Se2viii—Cs2—Se1iii | 119.67 (7) | Se2xv—Sr—Se3xviii | 89.70 (5) |
Se2ix—Cs2—Se1iii | 58.41 (4) | Se2xvi—Sr—Se3xviii | 98.82 (5) |
Se3—Cs2—Se1iii | 130.24 (7) | Se2vi—Sr—Se3xviii | 166.06 (9) |
Se3iii—Cs2—Se1iii | 58.69 (4) | Se3ix—Sr—Se3xviii | 94.23 (8) |
Se3x—Cs2—Se1iii | 85.88 (4) | Se3xvii—Sr—Se3xviii | 94.23 (8) |
Se1—Cs2—Se1iii | 119.939 (4) | ||
Se2—Sn—Se1—Sni | −55.91 (10) | Se3—Sn—Se2—Srxiii | 110.99 (8) |
Se3—Sn—Se1—Sni | −176.63 (8) | Se1—Sn—Se2—Srxiii | −4.81 (11) |
Se1v—Sn—Se1—Sni | 62.02 (3) | Se1v—Sn—Se2—Srxiii | −117.34 (8) |
Cs1xi—Sn—Se1—Sni | −139.27 (17) | Cs1xi—Sn—Se2—Srxiii | 153.25 (8) |
Cs1v—Sn—Se1—Sni | 0.36 (7) | Cs1v—Sn—Se2—Srxiii | −84.96 (7) |
Cs1xii—Sn—Se1—Sni | −115.05 (7) | Cs1xii—Sn—Se2—Srxiii | 85.11 (7) |
Se2—Sn—Se1—Cs1i | 69.68 (15) | Se3—Sn—Se2—Cs1v | −164.05 (7) |
Se3—Sn—Se1—Cs1i | −51.04 (15) | Se1—Sn—Se2—Cs1v | 80.15 (8) |
Se1v—Sn—Se1—Cs1i | −172.39 (14) | Se1v—Sn—Se2—Cs1v | −32.38 (8) |
Cs1xi—Sn—Se1—Cs1i | −13.7 (3) | Cs1xi—Sn—Se2—Cs1v | −121.79 (6) |
Cs1v—Sn—Se1—Cs1i | 125.95 (11) | Cs1xii—Sn—Se2—Cs1v | 170.07 (7) |
Cs1xii—Sn—Se1—Cs1i | 10.54 (14) | Se3—Sn—Se2—Cs1xii | 25.89 (8) |
Se2—Sn—Se1—Cs1 | −140.80 (7) | Se1—Sn—Se2—Cs1xii | −89.91 (7) |
Se3—Sn—Se1—Cs1 | 98.48 (6) | Se1v—Sn—Se2—Cs1xii | 157.56 (6) |
Se1v—Sn—Se1—Cs1 | −22.88 (6) | Cs1xi—Sn—Se2—Cs1xii | 68.14 (4) |
Cs1xi—Sn—Se1—Cs1 | 135.83 (17) | Cs1v—Sn—Se2—Cs1xii | −170.07 (7) |
Cs1v—Sn—Se1—Cs1 | −84.53 (4) | Se3—Sn—Se2—Cs2xiv | −69.93 (16) |
Cs1xii—Sn—Se1—Cs1 | 160.06 (5) | Se1—Sn—Se2—Cs2xiv | 174.27 (12) |
Se2—Sn—Se1—Cs2 | 152.93 (7) | Se1v—Sn—Se2—Cs2xiv | 61.74 (16) |
Se3—Sn—Se1—Cs2 | 32.21 (7) | Cs1xi—Sn—Se2—Cs2xiv | −27.67 (12) |
Se1v—Sn—Se1—Cs2 | −89.15 (7) | Cs1v—Sn—Se2—Cs2xiv | 94.12 (15) |
Cs1xi—Sn—Se1—Cs2 | 69.6 (2) | Cs1xii—Sn—Se2—Cs2xiv | −95.81 (15) |
Cs1v—Sn—Se1—Cs2 | −150.80 (3) | Se3—Sn—Se2—Cs1xi | −42.25 (8) |
Cs1xii—Sn—Se1—Cs2 | 93.78 (4) | Se1—Sn—Se2—Cs1xi | −158.05 (7) |
Se2i—Cs1—Se1—Sn | 86.07 (7) | Se1v—Sn—Se2—Cs1xi | 89.42 (7) |
Se2ii—Cs1—Se1—Sn | 84.96 (9) | Cs1v—Sn—Se2—Cs1xi | 121.79 (6) |
Se3iii—Cs1—Se1—Sn | −37.52 (7) | Cs1xii—Sn—Se2—Cs1xi | −68.14 (4) |
Se2iv—Cs1—Se1—Sn | −151.18 (7) | Se2—Sn—Se3—Srxiv | 119.33 (10) |
Se1v—Cs1—Se1—Sn | 17.04 (4) | Se1—Sn—Se3—Srxiv | −115.21 (10) |
Se3ii—Cs1—Se1—Sn | −105.1 (2) | Se1v—Sn—Se3—Srxiv | −7.73 (13) |
Se3iv—Cs1—Se1—Sn | 157.21 (7) | Cs1xi—Sn—Se3—Srxiv | 77.80 (8) |
Sniv—Cs1—Se1—Sn | 170.90 (6) | Cs1v—Sn—Se3—Srxiv | 74.0 (2) |
Se2i—Cs1—Se1—Sni | −20.84 (6) | Cs1xii—Sn—Se3—Srxiv | 144.08 (10) |
Se2ii—Cs1—Se1—Sni | −21.96 (10) | Se2—Sn—Se3—Cs1x | −89.79 (9) |
Se3iii—Cs1—Se1—Sni | −144.44 (6) | Se1—Sn—Se3—Cs1x | 35.67 (8) |
Se2iv—Cs1—Se1—Sni | 101.91 (7) | Se1v—Sn—Se3—Cs1x | 143.15 (7) |
Se1v—Cs1—Se1—Sni | −89.87 (7) | Se2—Sn—Se3—Cs1xii | −24.75 (8) |
Se3ii—Cs1—Se1—Sni | 148.0 (2) | Se1—Sn—Se3—Cs1xii | 100.71 (6) |
Se3iv—Cs1—Se1—Sni | 50.29 (7) | Se1v—Sn—Se3—Cs1xii | −151.81 (8) |
Sniv—Cs1—Se1—Sni | 63.98 (5) | Se2—Sn—Se3—Cs2 | −159.76 (7) |
Se2i—Cs1—Se1—Cs1i | −114.39 (6) | Se1—Sn—Se3—Cs2 | −34.30 (8) |
Se2ii—Cs1—Se1—Cs1i | −115.50 (7) | Se1v—Sn—Se3—Cs2 | 73.18 (10) |
Se3iii—Cs1—Se1—Cs1i | 122.01 (7) | Se2—Sn—Se3—Cs1xi | 41.53 (7) |
Se2iv—Cs1—Se1—Cs1i | 8.36 (5) | Se1—Sn—Se3—Cs1xi | 166.99 (6) |
Se1v—Cs1—Se1—Cs1i | 176.58 (8) | Se1v—Sn—Se3—Cs1xi | −85.53 (9) |
Se3ii—Cs1—Se1—Cs1i | 54.4 (3) | Se2iv—Cs2—Se3—Sn | 31.69 (7) |
Se3iv—Cs1—Se1—Cs1i | −43.26 (6) | Se2viii—Cs2—Se3—Sn | 98.80 (7) |
Sniv—Cs1—Se1—Cs1i | −29.56 (5) | Se2ix—Cs2—Se3—Sn | 105.6 (3) |
Se2i—Cs1—Se1—Cs2 | 173.24 (6) | Se3iii—Cs2—Se3—Sn | −72.28 (8) |
Se2ii—Cs1—Se1—Cs2 | 172.13 (8) | Se3x—Cs2—Se3—Sn | −148.66 (6) |
Se3iii—Cs1—Se1—Cs2 | 49.65 (5) | Se1—Cs2—Se3—Sn | 23.95 (6) |
Se2iv—Cs1—Se1—Cs2 | −64.01 (5) | Se1x—Cs2—Se3—Sn | 152.96 (7) |
Se1v—Cs1—Se1—Cs2 | 104.21 (6) | Se1iii—Cs2—Se3—Sn | −80.56 (8) |
Se3ii—Cs1—Se1—Cs2 | −18.0 (2) | Se2iv—Cs2—Se3—Srxiv | 142.16 (4) |
Se3iv—Cs1—Se1—Cs2 | −115.63 (6) | Se2viii—Cs2—Se3—Srxiv | −150.73 (4) |
Sniv—Cs1—Se1—Cs2 | −101.93 (5) | Se2ix—Cs2—Se3—Srxiv | −143.9 (3) |
Se2iv—Cs2—Se1—Sn | 165.10 (7) | Se3iii—Cs2—Se3—Srxiv | 38.189 (18) |
Se2viii—Cs2—Se1—Sn | −137.94 (6) | Se3x—Cs2—Se3—Srxiv | −38.189 (18) |
Se2ix—Cs2—Se1—Sn | 166.88 (6) | Se1—Cs2—Se3—Srxiv | 134.42 (5) |
Se3—Cs2—Se1—Sn | −23.03 (5) | Se1x—Cs2—Se3—Srxiv | −96.57 (5) |
Se3iii—Cs2—Se1—Sn | 48.45 (6) | Se1iii—Cs2—Se3—Srxiv | 29.91 (6) |
Se3x—Cs2—Se1—Sn | −13.81 (8) | Se2iv—Cs2—Se3—Cs1x | −72.98 (6) |
Se1x—Cs2—Se1—Sn | −86.46 (9) | Se2viii—Cs2—Se3—Cs1x | −5.87 (5) |
Se1iii—Cs2—Se1—Sn | 98.45 (9) | Se2ix—Cs2—Se3—Cs1x | 1.0 (3) |
Se2iv—Cs2—Se1—Sni | 42.15 (14) | Se3iii—Cs2—Se3—Cs1x | −176.96 (5) |
Se2viii—Cs2—Se1—Sni | 99.11 (14) | Se3x—Cs2—Se3—Cs1x | 106.66 (6) |
Se2ix—Cs2—Se1—Sni | 43.93 (17) | Se1—Cs2—Se3—Cs1x | −80.73 (5) |
Se3—Cs2—Se1—Sni | −145.98 (16) | Se1x—Cs2—Se3—Cs1x | 48.28 (4) |
Se3iii—Cs2—Se1—Sni | −74.50 (16) | Se1iii—Cs2—Se3—Cs1x | 174.76 (5) |
Se3x—Cs2—Se1—Sni | −136.76 (13) | Cs1—Cs2—Se3—Cs1x | −125.65 (4) |
Se1x—Cs2—Se1—Sni | 150.59 (10) | Cs1iii—Cs2—Se3—Cs1x | 103.58 (4) |
Se1iii—Cs2—Se1—Sni | −24.5 (2) | Se2iv—Cs2—Se3—Cs1xii | −59.04 (9) |
Se2iv—Cs2—Se1—Cs1i | −52.83 (5) | Se2viii—Cs2—Se3—Cs1xii | 8.07 (9) |
Se2viii—Cs2—Se1—Cs1i | 4.13 (5) | Se2ix—Cs2—Se3—Cs1xii | 14.9 (3) |
Se2ix—Cs2—Se1—Cs1i | −51.04 (6) | Se3iii—Cs2—Se3—Cs1xii | −163.02 (10) |
Se3—Cs2—Se1—Cs1i | 119.04 (6) | Se3x—Cs2—Se3—Cs1xii | 120.60 (10) |
Se3iii—Cs2—Se1—Cs1i | −169.48 (5) | Se1—Cs2—Se3—Cs1xii | −66.79 (8) |
Se3x—Cs2—Se1—Cs1i | 128.27 (6) | Se1x—Cs2—Se3—Cs1xii | 62.22 (8) |
Se1x—Cs2—Se1—Cs1i | 55.62 (9) | Se1iii—Cs2—Se3—Cs1xii | −171.30 (7) |
Se1iii—Cs2—Se1—Cs1i | −119.47 (8) | Se2iv—Cs2—Se3—Cs1xi | 114.24 (15) |
Se2iv—Cs2—Se1—Cs1 | 68.30 (5) | Se2viii—Cs2—Se3—Cs1xi | −178.65 (14) |
Se2viii—Cs2—Se1—Cs1 | 125.27 (6) | Se2ix—Cs2—Se3—Cs1xi | −171.8 (3) |
Se2ix—Cs2—Se1—Cs1 | 70.09 (5) | Se3iii—Cs2—Se3—Cs1xi | 10.26 (14) |
Se3—Cs2—Se1—Cs1 | −119.82 (6) | Se3x—Cs2—Se3—Cs1xi | −66.12 (12) |
Se3iii—Cs2—Se1—Cs1 | −48.35 (4) | Se1—Cs2—Se3—Cs1xi | 106.49 (16) |
Se3x—Cs2—Se1—Cs1 | −110.60 (6) | Se1x—Cs2—Se3—Cs1xi | −124.50 (15) |
Se1x—Cs2—Se1—Cs1 | 176.75 (8) | Se1iii—Cs2—Se3—Cs1xi | 1.98 (18) |
Se1iii—Cs2—Se1—Cs1 | 1.66 (9) |
Symmetry codes: (i) −y+4/3, x−y−1/3, z−1/3; (ii) x+1/3, y+2/3, z−1/3; (iii) −y+1, x−y, z; (iv) −x+y+5/3, −x+4/3, z−2/3; (v) −x+y+5/3, −x+4/3, z+1/3; (vi) −x+y+4/3, −x+5/3, z−1/3; (vii) −y+5/3, x−y+1/3, z+1/3; (viii) −y+2/3, x−y−2/3, z−2/3; (ix) x−1/3, y+1/3, z−2/3; (x) −x+y+1, −x+1, z; (xi) −y+4/3, x−y−1/3, z+2/3; (xii) x−1/3, y−2/3, z+1/3; (xiii) x+2/3, y−2/3, z+1/3; (xiv) x+1/3, y−1/3, z+2/3; (xv) x−2/3, y+2/3, z−1/3; (xvi) −y+1/3, x−y−1/3, z−1/3; (xvii) −y+2/3, x−y+1/3, z−2/3; (xviii) −x+y+2/3, −x+4/3, z−2/3; (xix) −x+y+1, −x+2, z; (xx) x−1, y, z; (xxi) x−1/3, y+1/3, z+1/3. |