Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805034604/bt6769sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805034604/bt6769Isup2.hkl |
CCDC reference: 289663
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: SHELXTL-Plus (Sheldrick, 1995); software used to prepare material for publication: SHELXL97.
[Cs(C12H24O6)]2[As2Se6] | F(000) = 2672 |
Mr = 1418.04 | Dx = 2.161 Mg m−3 |
Monoclinic, P21/n | Melting point: not measured K |
Hall symbol: -P 2yn | Mo Kα radiation, λ = 0.71073 Å |
a = 21.930 (4) Å | Cell parameters from 36 reflections |
b = 8.4753 (17) Å | θ = 4.6–17.1° |
c = 24.041 (5) Å | µ = 8.24 mm−1 |
β = 102.77 (3)° | T = 292 K |
V = 4357.8 (15) Å3 | Prism, orange |
Z = 4 | 0.23 × 0.19 × 0.14 mm |
Siemens P4 four-circle diffractometer | 4539 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.059 |
Graphite monochromator | θmax = 25.1°, θmin = 2.6° |
ω scans | h = 0→26 |
Absorption correction: ψ scan (XPREP in SHELXTL-Plus; Sheldrick, 1995) | k = 0→10 |
Tmin = 0.175, Tmax = 0.315 | l = −28→27 |
7836 measured reflections | 3 standard reflections every 100 reflections |
7613 independent reflections | intensity decay: 20% |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.052 | H-atom parameters constrained |
wR(F2) = 0.123 | w = 1/[σ2(Fo2) + (0.061P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.94 | (Δ/σ)max = 0.001 |
7578 reflections | Δρmax = 0.70 e Å−3 |
416 parameters | Δρmin = −1.25 e Å−3 |
36 restraints | Extinction correction: SHELXL97, Fc* = kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00070 (7) |
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 | 0.65676 (3) | 0.28552 (8) | 0.19863 (3) | 0.04977 (19) | |
As1 | 0.48253 (5) | 0.12388 (13) | 0.07542 (5) | 0.0516 (3) | |
Se1 | 0.58332 (5) | 0.02933 (14) | 0.06428 (4) | 0.0528 (3) | |
Se2 | 0.41615 (5) | −0.09000 (13) | 0.03085 (5) | 0.0545 (3) | |
Se3 | 0.49823 (7) | 0.03882 (16) | 0.16762 (5) | 0.0733 (4) | |
O1 | 0.6484 (4) | 0.5254 (10) | 0.0934 (3) | 0.082 (3) | |
C2 | 0.6864 (7) | 0.4525 (17) | 0.0613 (5) | 0.101 (5) | |
H4A | 0.6794 | 0.4995 | 0.0237 | 0.121* | |
H4B | 0.6764 | 0.3410 | 0.0570 | 0.121* | |
C3 | 0.7527 (6) | 0.4738 (16) | 0.0917 (6) | 0.091 (5) | |
H5A | 0.7800 | 0.4340 | 0.0682 | 0.109* | |
H5B | 0.7614 | 0.5853 | 0.0983 | 0.109* | |
O4 | 0.7652 (4) | 0.3927 (10) | 0.1446 (4) | 0.074 (2) | |
C5 | 0.8257 (5) | 0.4168 (18) | 0.1765 (6) | 0.099 (5) | |
H7A | 0.8329 | 0.5288 | 0.1833 | 0.118* | |
H7B | 0.8557 | 0.3781 | 0.1555 | 0.118* | |
C6 | 0.8344 (5) | 0.3322 (17) | 0.2321 (6) | 0.093 (5) | |
H8A | 0.8244 | 0.2213 | 0.2255 | 0.111* | |
H8B | 0.8776 | 0.3404 | 0.2527 | 0.111* | |
O7 | 0.7942 (3) | 0.4007 (9) | 0.2653 (3) | 0.066 (2) | |
C8 | 0.8011 (6) | 0.3181 (16) | 0.3171 (6) | 0.096 (5) | |
H10A | 0.8446 | 0.3194 | 0.3373 | 0.115* | |
H10B | 0.7884 | 0.2091 | 0.3096 | 0.115* | |
C9 | 0.7615 (6) | 0.3936 (17) | 0.3531 (5) | 0.100 (5) | |
H11A | 0.7725 | 0.3518 | 0.3916 | 0.119* | |
H11B | 0.7685 | 0.5067 | 0.3549 | 0.119* | |
O10 | 0.6971 (5) | 0.3607 (10) | 0.3281 (3) | 0.081 (3) | |
C11 | 0.6572 (8) | 0.4276 (19) | 0.3598 (6) | 0.120 (6) | |
H13A | 0.6655 | 0.5397 | 0.3648 | 0.144* | |
H13B | 0.6643 | 0.3788 | 0.3972 | 0.144* | |
C12 | 0.5912 (7) | 0.4012 (18) | 0.3284 (7) | 0.118 (7) | |
H14A | 0.5837 | 0.2894 | 0.3214 | 0.141* | |
H14B | 0.5626 | 0.4391 | 0.3510 | 0.141* | |
O13 | 0.5812 (4) | 0.4863 (10) | 0.2747 (5) | 0.093 (3) | |
C14 | 0.5210 (6) | 0.4662 (17) | 0.2407 (8) | 0.127 (8) | |
H16A | 0.4900 | 0.4965 | 0.2619 | 0.152* | |
H16B | 0.5144 | 0.3562 | 0.2299 | 0.152* | |
C15 | 0.5146 (5) | 0.5661 (16) | 0.1889 (7) | 0.106 (6) | |
H17A | 0.4710 | 0.5708 | 0.1692 | 0.127* | |
H17B | 0.5284 | 0.6726 | 0.2000 | 0.127* | |
O16 | 0.5507 (4) | 0.5047 (10) | 0.1514 (5) | 0.090 (3) | |
C17 | 0.5452 (7) | 0.5930 (18) | 0.1020 (7) | 0.122 (7) | |
H1A | 0.5592 | 0.7000 | 0.1119 | 0.146* | |
H1B | 0.5016 | 0.5975 | 0.0822 | 0.146* | |
C18 | 0.5831 (7) | 0.5236 (19) | 0.0630 (6) | 0.114 (6) | |
H2A | 0.5697 | 0.4163 | 0.0528 | 0.136* | |
H2B | 0.5776 | 0.5854 | 0.0283 | 0.136* | |
Cs2 | 0.67039 (3) | −0.03400 (8) | 0.60686 (3) | 0.04362 (18) | |
As2 | 0.53938 (6) | −0.19547 (16) | 0.45584 (5) | 0.0657 (4) | |
Se21 | 0.51606 (5) | −0.23203 (14) | 0.54966 (5) | 0.0587 (3) | |
Se22 | 0.57488 (5) | 0.07754 (15) | 0.45980 (5) | 0.0608 (3) | |
Se23 | 0.63912 (6) | −0.28915 (16) | 0.47619 (5) | 0.0685 (4) | |
O201 | 0.8070 (3) | −0.1633 (7) | 0.6629 (3) | 0.0487 (17) | |
C202 | 0.8372 (5) | −0.1498 (12) | 0.6161 (4) | 0.054 (3) | |
H10G | 0.8106 | −0.1926 | 0.5818 | 0.064* | |
H10H | 0.8761 | −0.2086 | 0.6242 | 0.064* | |
C203 | 0.8500 (4) | 0.0215 (12) | 0.6076 (4) | 0.056 (3) | |
H10I | 0.8712 | 0.0681 | 0.6436 | 0.068* | |
H10J | 0.8768 | 0.0322 | 0.5807 | 0.068* | |
O204 | 0.7922 (3) | 0.1008 (8) | 0.5864 (3) | 0.0560 (19) | |
C205 | 0.7989 (5) | 0.2643 (12) | 0.5773 (5) | 0.064 (3) | |
H10K | 0.8222 | 0.2804 | 0.5478 | 0.077* | |
H10L | 0.8219 | 0.3135 | 0.6121 | 0.077* | |
C206 | 0.7362 (5) | 0.3368 (13) | 0.5599 (5) | 0.069 (3) | |
H10M | 0.7403 | 0.4452 | 0.5482 | 0.082* | |
H10N | 0.7117 | 0.2797 | 0.5276 | 0.082* | |
O207 | 0.7055 (3) | 0.3330 (9) | 0.6059 (3) | 0.060 (2) | |
C208 | 0.6449 (4) | 0.4060 (13) | 0.5904 (5) | 0.060 (3) | |
H11C | 0.6196 | 0.3539 | 0.5573 | 0.072* | |
H11D | 0.6491 | 0.5163 | 0.5812 | 0.072* | |
C209 | 0.6145 (6) | 0.3917 (12) | 0.6400 (5) | 0.073 (4) | |
H11E | 0.6413 | 0.4380 | 0.6736 | 0.088* | |
H11F | 0.5752 | 0.4491 | 0.6321 | 0.088* | |
O210 | 0.6032 (3) | 0.2303 (8) | 0.6508 (3) | 0.0520 (18) | |
C211 | 0.5651 (5) | 0.2065 (13) | 0.6908 (4) | 0.058 (3) | |
H11G | 0.5254 | 0.2598 | 0.6778 | 0.070* | |
H11H | 0.5855 | 0.2507 | 0.7274 | 0.070* | |
C212 | 0.5544 (4) | 0.0352 (13) | 0.6970 (4) | 0.056 (3) | |
H11I | 0.5272 | 0.0186 | 0.7234 | 0.067* | |
H11J | 0.5344 | −0.0097 | 0.6604 | 0.067* | |
O213 | 0.6133 (3) | −0.0397 (8) | 0.7182 (3) | 0.0485 (17) | |
C214 | 0.6068 (5) | −0.2021 (11) | 0.7301 (4) | 0.055 (3) | |
H11K | 0.5851 | −0.2562 | 0.6959 | 0.066* | |
H11L | 0.5826 | −0.2141 | 0.7590 | 0.066* | |
C215 | 0.6704 (5) | −0.2722 (13) | 0.7506 (4) | 0.056 (3) | |
H11M | 0.6934 | −0.2127 | 0.7830 | 0.067* | |
H11N | 0.6666 | −0.3803 | 0.7627 | 0.067* | |
O216 | 0.7027 (3) | −0.2685 (8) | 0.7060 (3) | 0.0501 (17) | |
C217 | 0.7635 (4) | −0.3342 (13) | 0.7223 (4) | 0.056 (3) | |
H10C | 0.7608 | −0.4436 | 0.7334 | 0.067* | |
H10D | 0.7878 | −0.2768 | 0.7545 | 0.067* | |
C218 | 0.7942 (5) | −0.3236 (11) | 0.6729 (5) | 0.059 (3) | |
H10E | 0.8328 | −0.3835 | 0.6809 | 0.071* | |
H10F | 0.7669 | −0.3679 | 0.6391 | 0.071* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cs1 | 0.0514 (4) | 0.0479 (4) | 0.0485 (4) | 0.0022 (3) | 0.0076 (3) | −0.0036 (3) |
As1 | 0.0681 (7) | 0.0443 (7) | 0.0457 (6) | 0.0008 (5) | 0.0202 (5) | −0.0005 (5) |
Se1 | 0.0523 (6) | 0.0557 (7) | 0.0456 (6) | −0.0034 (5) | 0.0009 (5) | 0.0059 (6) |
Se2 | 0.0563 (6) | 0.0586 (7) | 0.0543 (7) | −0.0084 (5) | 0.0246 (5) | 0.0012 (6) |
Se3 | 0.1202 (11) | 0.0649 (8) | 0.0421 (7) | −0.0111 (8) | 0.0335 (7) | −0.0072 (6) |
O1 | 0.106 (7) | 0.078 (6) | 0.050 (5) | −0.013 (5) | −0.008 (5) | −0.002 (5) |
C2 | 0.182 (17) | 0.077 (10) | 0.044 (8) | −0.021 (11) | 0.028 (10) | −0.002 (8) |
C3 | 0.132 (13) | 0.070 (9) | 0.096 (11) | −0.010 (9) | 0.079 (11) | −0.002 (9) |
O4 | 0.077 (6) | 0.076 (6) | 0.079 (6) | −0.009 (5) | 0.036 (5) | −0.007 (5) |
C5 | 0.059 (9) | 0.113 (13) | 0.132 (14) | −0.004 (8) | 0.040 (9) | −0.040 (12) |
C6 | 0.039 (7) | 0.097 (11) | 0.132 (14) | 0.021 (7) | −0.002 (8) | −0.029 (10) |
O7 | 0.061 (5) | 0.057 (5) | 0.071 (5) | 0.009 (4) | −0.008 (4) | 0.003 (5) |
C8 | 0.080 (10) | 0.084 (11) | 0.098 (12) | −0.012 (8) | −0.038 (9) | −0.003 (10) |
C9 | 0.151 (15) | 0.083 (11) | 0.042 (8) | −0.037 (10) | −0.028 (9) | 0.007 (8) |
O10 | 0.133 (8) | 0.069 (6) | 0.046 (5) | −0.007 (6) | 0.027 (5) | −0.008 (4) |
C11 | 0.21 (2) | 0.100 (13) | 0.082 (11) | −0.001 (14) | 0.093 (13) | −0.006 (10) |
C12 | 0.143 (15) | 0.093 (12) | 0.159 (17) | −0.007 (11) | 0.123 (14) | 0.022 (12) |
O13 | 0.084 (7) | 0.072 (6) | 0.144 (9) | −0.009 (5) | 0.069 (7) | −0.011 (6) |
C14 | 0.084 (11) | 0.068 (10) | 0.26 (3) | 0.005 (9) | 0.107 (15) | −0.035 (14) |
C15 | 0.035 (7) | 0.068 (10) | 0.195 (19) | 0.006 (7) | −0.018 (9) | −0.060 (11) |
O16 | 0.063 (5) | 0.066 (6) | 0.126 (9) | 0.007 (5) | −0.010 (5) | 0.004 (6) |
C17 | 0.099 (12) | 0.078 (12) | 0.148 (17) | −0.019 (9) | −0.058 (12) | 0.029 (12) |
C18 | 0.145 (16) | 0.083 (12) | 0.088 (12) | −0.028 (11) | −0.028 (11) | 0.027 (10) |
Cs2 | 0.0419 (3) | 0.0484 (4) | 0.0404 (4) | 0.0015 (3) | 0.0090 (3) | 0.0020 (3) |
As2 | 0.0681 (8) | 0.0807 (9) | 0.0430 (7) | −0.0017 (7) | 0.0008 (6) | −0.0045 (7) |
Se21 | 0.0536 (6) | 0.0632 (8) | 0.0580 (7) | 0.0028 (6) | 0.0094 (5) | 0.0106 (6) |
Se22 | 0.0502 (6) | 0.0830 (9) | 0.0496 (7) | 0.0051 (6) | 0.0118 (5) | 0.0129 (6) |
Se23 | 0.0835 (8) | 0.0697 (8) | 0.0600 (8) | 0.0175 (7) | 0.0324 (6) | 0.0047 (7) |
O201 | 0.049 (4) | 0.045 (4) | 0.054 (4) | 0.004 (3) | 0.015 (3) | −0.005 (4) |
C202 | 0.052 (6) | 0.059 (7) | 0.051 (7) | −0.006 (5) | 0.015 (5) | −0.019 (6) |
C203 | 0.043 (6) | 0.091 (9) | 0.039 (6) | −0.004 (6) | 0.017 (5) | −0.017 (6) |
O204 | 0.044 (4) | 0.068 (5) | 0.056 (5) | 0.000 (4) | 0.009 (3) | 0.008 (4) |
C205 | 0.077 (8) | 0.061 (8) | 0.059 (7) | −0.030 (6) | 0.024 (6) | 0.013 (6) |
C206 | 0.080 (8) | 0.050 (7) | 0.065 (8) | −0.003 (6) | −0.008 (7) | 0.021 (6) |
O207 | 0.062 (5) | 0.068 (5) | 0.053 (5) | 0.002 (4) | 0.015 (4) | 0.018 (4) |
C208 | 0.050 (6) | 0.059 (7) | 0.063 (8) | −0.001 (6) | −0.006 (6) | 0.009 (6) |
C209 | 0.090 (9) | 0.037 (7) | 0.088 (10) | 0.007 (6) | 0.010 (8) | 0.001 (7) |
O210 | 0.055 (4) | 0.045 (4) | 0.058 (5) | 0.007 (3) | 0.019 (4) | −0.006 (4) |
C211 | 0.070 (7) | 0.071 (8) | 0.035 (6) | 0.029 (6) | 0.013 (5) | −0.004 (6) |
C212 | 0.038 (5) | 0.082 (9) | 0.053 (7) | 0.001 (6) | 0.019 (5) | 0.001 (6) |
O213 | 0.042 (4) | 0.052 (4) | 0.054 (4) | −0.004 (3) | 0.014 (3) | −0.002 (4) |
C214 | 0.066 (7) | 0.062 (7) | 0.044 (6) | −0.026 (6) | 0.027 (5) | −0.008 (6) |
C215 | 0.074 (7) | 0.054 (7) | 0.040 (6) | 0.001 (6) | 0.011 (5) | 0.009 (6) |
O216 | 0.054 (4) | 0.059 (5) | 0.038 (4) | 0.009 (4) | 0.012 (3) | 0.003 (4) |
C217 | 0.056 (7) | 0.052 (7) | 0.059 (7) | 0.011 (5) | 0.012 (5) | 0.015 (6) |
C218 | 0.055 (7) | 0.053 (7) | 0.070 (8) | 0.006 (5) | 0.015 (6) | −0.008 (6) |
Cs1—O16 | 2.997 (8) | Cs2—O204 | 3.044 (6) |
Cs1—O4 | 3.087 (7) | Cs2—O216 | 3.064 (6) |
Cs1—O10 | 3.107 (8) | Cs2—O201 | 3.195 (6) |
Cs1—O13 | 3.214 (8) | Cs2—O213 | 3.196 (6) |
Cs1—O1 | 3.220 (8) | Cs2—O207 | 3.206 (7) |
Cs1—O7 | 3.236 (7) | Cs2—Se23 | 3.7502 (16) |
Cs1—O7i | 3.484 (8) | Cs2—Se21 | 3.7557 (15) |
Cs1—Se1 | 3.9297 (15) | Cs2—C208 | 3.779 (11) |
Cs1—Se3 | 3.9836 (17) | Cs2—Se22 | 3.8090 (17) |
As1—Se3 | 2.2833 (16) | Cs2—C214 | 3.817 (9) |
As1—Se1 | 2.4210 (16) | Cs2—As2 | 4.3242 (19) |
As1—Se2 | 2.4214 (17) | As2—Se23 | 2.2762 (18) |
Se1—Se2ii | 2.3466 (16) | As2—Se22 | 2.4364 (19) |
Se2—Se1ii | 2.3466 (16) | As2—Se21 | 2.4404 (17) |
O1—C2 | 1.396 (12) | Se21—Se22iv | 2.3543 (16) |
O1—C18 | 1.458 (13) | Se22—Se21iv | 2.3543 (16) |
C2—C3 | 1.488 (14) | O201—C218 | 1.418 (10) |
C2—H4A | 0.9700 | O201—C202 | 1.430 (9) |
C2—H4B | 0.9700 | C202—C203 | 1.501 (12) |
C3—O4 | 1.419 (12) | C202—H10G | 0.9700 |
C3—H5A | 0.9700 | C202—H10H | 0.9700 |
C3—H5B | 0.9700 | C203—O204 | 1.426 (10) |
O4—C5 | 1.393 (12) | C203—H10I | 0.9700 |
C5—C6 | 1.492 (14) | C203—H10J | 0.9700 |
C5—H7A | 0.9700 | O204—C205 | 1.416 (10) |
C5—H7B | 0.9700 | C205—C206 | 1.480 (12) |
C6—O7 | 1.434 (11) | C205—H10K | 0.9700 |
C6—H8A | 0.9700 | C205—H10L | 0.9700 |
C6—H8B | 0.9700 | C206—O207 | 1.417 (11) |
O7—C8 | 1.409 (12) | C206—H10M | 0.9700 |
O7—Cs1iii | 3.484 (8) | C206—H10N | 0.9700 |
C8—C9 | 1.496 (13) | O207—C208 | 1.440 (10) |
C8—H10A | 0.9700 | C208—C209 | 1.493 (12) |
C8—H10B | 0.9700 | C208—H11C | 0.9700 |
C9—O10 | 1.435 (12) | C208—H11D | 0.9700 |
C9—H11A | 0.9700 | C209—O210 | 1.424 (10) |
C9—H11B | 0.9700 | C209—H11E | 0.9700 |
O10—C11 | 1.402 (12) | C209—H11F | 0.9700 |
C11—C12 | 1.495 (15) | O210—C211 | 1.420 (10) |
C11—H13A | 0.9700 | C211—C212 | 1.484 (12) |
C11—H13B | 0.9700 | C211—H11G | 0.9700 |
C12—O13 | 1.453 (13) | C211—H11H | 0.9700 |
C12—H14A | 0.9700 | C212—O213 | 1.429 (10) |
C12—H14B | 0.9700 | C212—H11I | 0.9700 |
O13—C14 | 1.401 (14) | C212—H11J | 0.9700 |
C14—C15 | 1.487 (14) | O213—C214 | 1.420 (10) |
C14—H16A | 0.9700 | C214—C215 | 1.495 (11) |
C14—H16B | 0.9700 | C214—H11K | 0.9700 |
C15—O16 | 1.423 (12) | C214—H11L | 0.9700 |
C15—H17A | 0.9700 | C215—O216 | 1.411 (9) |
C15—H17B | 0.9700 | C215—H11M | 0.9700 |
O16—C17 | 1.386 (13) | C215—H11N | 0.9700 |
C17—C18 | 1.503 (15) | O216—C217 | 1.417 (10) |
C17—H1A | 0.9700 | C217—C218 | 1.492 (11) |
C17—H1B | 0.9700 | C217—H10C | 0.9700 |
C18—H2A | 0.9700 | C217—H10D | 0.9700 |
C18—H2B | 0.9700 | C218—H10E | 0.9700 |
Cs2—O210 | 2.999 (6) | C218—H10F | 0.9700 |
O16—Cs1—O4 | 105.3 (3) | O207—Cs2—Se23 | 123.59 (13) |
O16—Cs1—O10 | 106.1 (3) | O210—Cs2—Se21 | 89.40 (13) |
O4—Cs1—O10 | 106.6 (2) | O204—Cs2—Se21 | 149.39 (13) |
O16—Cs1—O13 | 55.5 (3) | O216—Cs2—Se21 | 91.70 (13) |
O4—Cs1—O13 | 128.7 (2) | O201—Cs2—Se21 | 133.34 (12) |
O10—Cs1—O13 | 52.4 (3) | O213—Cs2—Se21 | 79.17 (12) |
O16—Cs1—O1 | 53.6 (3) | O207—Cs2—Se21 | 129.02 (12) |
O4—Cs1—O1 | 53.0 (2) | Se23—Cs2—Se21 | 56.80 (3) |
O10—Cs1—O1 | 127.7 (2) | O210—Cs2—C208 | 39.35 (19) |
O13—Cs1—O1 | 99.6 (3) | O204—Cs2—C208 | 74.2 (2) |
O16—Cs1—O7 | 124.1 (2) | O216—Cs2—C208 | 136.5 (2) |
O4—Cs1—O7 | 53.1 (2) | O201—Cs2—C208 | 119.08 (19) |
O10—Cs1—O7 | 54.1 (2) | O213—Cs2—C208 | 91.5 (2) |
O13—Cs1—O7 | 95.7 (2) | O207—Cs2—C208 | 21.88 (17) |
O1—Cs1—O7 | 94.8 (2) | Se23—Cs2—C208 | 119.08 (16) |
O16—Cs1—O7i | 147.7 (2) | Se21—Cs2—C208 | 107.58 (15) |
O4—Cs1—O7i | 99.0 (2) | O210—Cs2—Se22 | 85.96 (13) |
O10—Cs1—O7i | 86.5 (2) | O204—Cs2—Se22 | 94.53 (13) |
O13—Cs1—O7i | 121.6 (2) | O216—Cs2—Se22 | 150.25 (13) |
O1—Cs1—O7i | 138.4 (2) | O201—Cs2—Se22 | 138.47 (12) |
O7—Cs1—O7i | 87.52 (11) | O213—Cs2—Se22 | 122.99 (11) |
O16—Cs1—Se1 | 83.58 (19) | O207—Cs2—Se22 | 80.58 (13) |
O4—Cs1—Se1 | 91.77 (16) | Se23—Cs2—Se22 | 53.44 (3) |
O10—Cs1—Se1 | 155.62 (16) | Se21—Cs2—Se22 | 60.32 (3) |
O13—Cs1—Se1 | 126.24 (18) | C208—Cs2—Se22 | 67.64 (16) |
O1—Cs1—Se1 | 76.18 (15) | O210—Cs2—C214 | 73.3 (2) |
O7—Cs1—Se1 | 137.84 (14) | O204—Cs2—C214 | 138.5 (2) |
O7i—Cs1—Se1 | 74.66 (13) | O216—Cs2—C214 | 38.33 (18) |
O16—Cs1—Se3 | 71.48 (17) | O201—Cs2—C214 | 90.80 (19) |
O4—Cs1—Se3 | 142.87 (16) | O213—Cs2—C214 | 21.06 (17) |
O10—Cs1—Se3 | 109.81 (17) | O207—Cs2—C214 | 119.83 (19) |
O13—Cs1—Se3 | 81.14 (16) | Se23—Cs2—C214 | 113.84 (15) |
O1—Cs1—Se3 | 106.78 (16) | Se21—Cs2—C214 | 70.33 (15) |
O7—Cs1—Se3 | 158.43 (14) | C208—Cs2—C214 | 112.2 (2) |
O7i—Cs1—Se3 | 76.33 (12) | Se22—Cs2—C214 | 126.36 (16) |
Se1—Cs1—Se3 | 51.24 (3) | O210—Cs2—As2 | 104.20 (13) |
Se3—As1—Se1 | 93.29 (6) | O204—Cs2—As2 | 115.28 (13) |
Se3—As1—Se2 | 98.06 (6) | O216—Cs2—As2 | 116.38 (13) |
Se1—As1—Se2 | 100.22 (6) | O201—Cs2—As2 | 129.24 (12) |
Se2ii—Se1—As1 | 103.69 (6) | O213—Cs2—As2 | 112.83 (11) |
Se2ii—Se1—Cs1 | 126.20 (5) | O207—Cs2—As2 | 114.66 (13) |
As1—Se1—Cs1 | 86.82 (5) | Se23—Cs2—As2 | 31.74 (3) |
Se1ii—Se2—As1 | 97.77 (6) | Se21—Cs2—As2 | 34.25 (3) |
As1—Se3—Cs1 | 87.37 (5) | C208—Cs2—As2 | 99.73 (16) |
C2—O1—C18 | 111.0 (11) | Se22—Cs2—As2 | 34.12 (3) |
C2—O1—Cs1 | 102.5 (7) | C214—Cs2—As2 | 104.16 (15) |
C18—O1—Cs1 | 105.4 (7) | Se23—As2—Se22 | 92.26 (6) |
O1—C2—C3 | 108.2 (10) | Se23—As2—Se21 | 98.32 (6) |
O1—C2—H4A | 110.1 | Se22—As2—Se21 | 102.41 (6) |
C3—C2—H4A | 110.1 | Se23—As2—Cs2 | 60.09 (5) |
O1—C2—H4B | 110.1 | Se22—As2—Cs2 | 61.28 (4) |
C3—C2—H4B | 110.1 | Se21—As2—Cs2 | 60.01 (4) |
H4A—C2—H4B | 108.4 | Se22iv—Se21—As2 | 100.73 (6) |
O4—C3—C2 | 110.8 (10) | Se22iv—Se21—Cs2 | 117.54 (5) |
O4—C3—H5A | 109.5 | As2—Se21—Cs2 | 85.74 (5) |
C2—C3—H5A | 109.5 | Se21iv—Se22—As2 | 105.54 (6) |
O4—C3—H5B | 109.5 | Se21iv—Se22—Cs2 | 120.53 (5) |
C2—C3—H5B | 109.5 | As2—Se22—Cs2 | 84.60 (4) |
H5A—C3—H5B | 108.1 | As2—Se23—Cs2 | 88.17 (5) |
C5—O4—C3 | 113.2 (10) | C218—O201—C202 | 110.6 (7) |
C5—O4—Cs1 | 122.7 (7) | C218—O201—Cs2 | 101.4 (5) |
C3—O4—Cs1 | 120.4 (7) | C202—O201—Cs2 | 101.3 (5) |
O4—C5—C6 | 109.9 (11) | O201—C202—C203 | 108.5 (7) |
O4—C5—H7A | 109.7 | O201—C202—H10G | 110.0 |
C6—C5—H7A | 109.7 | C203—C202—H10G | 110.0 |
O4—C5—H7B | 109.7 | O201—C202—H10H | 110.0 |
C6—C5—H7B | 109.7 | C203—C202—H10H | 110.0 |
H7A—C5—H7B | 108.2 | H10G—C202—H10H | 108.4 |
O7—C6—C5 | 109.3 (10) | O204—C203—C202 | 109.1 (8) |
O7—C6—H8A | 109.8 | O204—C203—H10I | 109.9 |
C5—C6—H8A | 109.8 | C202—C203—H10I | 109.9 |
O7—C6—H8B | 109.8 | O204—C203—H10J | 109.9 |
C5—C6—H8B | 109.8 | C202—C203—H10J | 109.9 |
H8A—C6—H8B | 108.3 | H10I—C203—H10J | 108.3 |
C8—O7—C6 | 109.4 (10) | C205—O204—C203 | 113.7 (8) |
C8—O7—Cs1 | 101.2 (6) | C205—O204—Cs2 | 121.2 (6) |
C6—O7—Cs1 | 102.8 (6) | C203—O204—Cs2 | 120.5 (5) |
C8—O7—Cs1iii | 106.1 (7) | O204—C205—C206 | 109.2 (8) |
C6—O7—Cs1iii | 108.9 (7) | O204—C205—H10K | 109.8 |
Cs1—O7—Cs1iii | 127.5 (2) | C206—C205—H10K | 109.8 |
O7—C8—C9 | 109.7 (11) | O204—C205—H10L | 109.8 |
O7—C8—H10A | 109.7 | C206—C205—H10L | 109.8 |
C9—C8—H10A | 109.7 | H10K—C205—H10L | 108.3 |
O7—C8—H10B | 109.7 | O207—C206—C205 | 109.9 (8) |
C9—C8—H10B | 109.7 | O207—C206—H10M | 109.7 |
H10A—C8—H10B | 108.2 | C205—C206—H10M | 109.7 |
O10—C9—C8 | 108.4 (10) | O207—C206—H10N | 109.7 |
O10—C9—H11A | 110.0 | C205—C206—H10N | 109.7 |
C8—C9—H11A | 110.0 | H10M—C206—H10N | 108.2 |
O10—C9—H11B | 110.0 | C206—O207—C208 | 111.1 (8) |
C8—C9—H11B | 110.0 | C206—O207—Cs2 | 100.6 (6) |
H11A—C9—H11B | 108.4 | C208—O207—Cs2 | 102.1 (6) |
C11—O10—C9 | 111.6 (11) | O207—C208—C209 | 108.0 (9) |
C11—O10—Cs1 | 123.7 (8) | O207—C208—Cs2 | 56.1 (5) |
C9—O10—Cs1 | 119.8 (7) | C209—C208—Cs2 | 85.3 (6) |
O10—C11—C12 | 108.4 (12) | O207—C208—H11C | 110.1 |
O10—C11—H13A | 110.0 | C209—C208—H11C | 110.1 |
C12—C11—H13A | 110.0 | Cs2—C208—H11C | 71.4 |
O10—C11—H13B | 110.0 | O207—C208—H11D | 110.1 |
C12—C11—H13B | 110.0 | C209—C208—H11D | 110.1 |
H13A—C11—H13B | 108.4 | Cs2—C208—H11D | 162.8 |
O13—C12—C11 | 108.3 (11) | H11C—C208—H11D | 108.4 |
O13—C12—H14A | 110.0 | O210—C209—C208 | 110.5 (9) |
C11—C12—H14A | 110.0 | O210—C209—H11E | 109.6 |
O13—C12—H14B | 110.0 | C208—C209—H11E | 109.6 |
C11—C12—H14B | 110.0 | O210—C209—H11F | 109.6 |
H14A—C12—H14B | 108.4 | C208—C209—H11F | 109.6 |
C14—O13—C12 | 113.3 (11) | H11E—C209—H11F | 108.1 |
C14—O13—Cs1 | 98.1 (7) | C211—O210—C209 | 114.3 (8) |
C12—O13—Cs1 | 104.3 (7) | C211—O210—Cs2 | 122.7 (6) |
O13—C14—C15 | 108.8 (11) | C209—O210—Cs2 | 122.3 (6) |
O13—C14—H16A | 109.9 | O210—C211—C212 | 109.7 (8) |
C15—C14—H16A | 109.9 | O210—C211—H11G | 109.7 |
O13—C14—H16B | 109.9 | C212—C211—H11G | 109.7 |
C15—C14—H16B | 109.9 | O210—C211—H11H | 109.7 |
H16A—C14—H16B | 108.3 | C212—C211—H11H | 109.7 |
O16—C15—C14 | 111.1 (11) | H11G—C211—H11H | 108.2 |
O16—C15—H17A | 109.4 | O213—C212—C211 | 108.6 (8) |
C14—C15—H17A | 109.4 | O213—C212—H11I | 110.0 |
O16—C15—H17B | 109.4 | C211—C212—H11I | 110.0 |
C14—C15—H17B | 109.4 | O213—C212—H11J | 110.0 |
H17A—C15—H17B | 108.0 | C211—C212—H11J | 110.0 |
C17—O16—C15 | 112.9 (12) | H11I—C212—H11J | 108.3 |
C17—O16—Cs1 | 125.0 (9) | C214—O213—C212 | 112.3 (7) |
C15—O16—Cs1 | 118.7 (8) | C214—O213—Cs2 | 105.0 (5) |
O16—C17—C18 | 111.5 (13) | C212—O213—Cs2 | 100.7 (5) |
O16—C17—H1A | 109.3 | O213—C214—C215 | 108.9 (8) |
C18—C17—H1A | 109.3 | O213—C214—Cs2 | 54.0 (4) |
O16—C17—H1B | 109.3 | C215—C214—Cs2 | 86.1 (5) |
C18—C17—H1B | 109.3 | O213—C214—H11K | 109.9 |
H1A—C17—H1B | 108.0 | C215—C214—H11K | 109.9 |
O1—C18—C17 | 107.5 (12) | Cs2—C214—H11K | 73.4 |
O1—C18—H2A | 110.2 | O213—C214—H11L | 109.9 |
C17—C18—H2A | 110.2 | C215—C214—H11L | 109.9 |
O1—C18—H2B | 110.2 | Cs2—C214—H11L | 161.4 |
C17—C18—H2B | 110.2 | H11K—C214—H11L | 108.3 |
H2A—C18—H2B | 108.5 | O216—C215—C214 | 109.1 (8) |
O210—Cs2—O204 | 107.09 (19) | O216—C215—H11M | 109.9 |
O210—Cs2—O216 | 104.93 (17) | C214—C215—H11M | 109.9 |
O204—Cs2—O216 | 107.99 (17) | O216—C215—H11N | 109.9 |
O210—Cs2—O201 | 126.55 (17) | C214—C215—H11N | 109.9 |
O204—Cs2—O201 | 54.70 (17) | H11M—C215—H11N | 108.3 |
O216—Cs2—O201 | 54.23 (16) | C215—O216—C217 | 112.4 (7) |
O210—Cs2—O213 | 53.29 (17) | C215—O216—Cs2 | 122.5 (5) |
O204—Cs2—O213 | 131.38 (17) | C217—O216—Cs2 | 120.7 (5) |
O216—Cs2—O213 | 53.47 (16) | O216—C217—C218 | 108.6 (8) |
O201—Cs2—O213 | 98.39 (16) | O216—C217—H10C | 110.0 |
O210—Cs2—O207 | 54.23 (17) | C218—C217—H10C | 110.0 |
O204—Cs2—O207 | 54.10 (18) | O216—C217—H10D | 110.0 |
O216—Cs2—O207 | 128.35 (18) | C218—C217—H10D | 110.0 |
O201—Cs2—O207 | 97.54 (17) | H10C—C217—H10D | 108.3 |
O213—Cs2—O207 | 99.20 (17) | O201—C218—C217 | 109.4 (8) |
O210—Cs2—Se23 | 135.46 (13) | O201—C218—H10E | 109.8 |
O204—Cs2—Se23 | 94.91 (14) | C217—C218—H10E | 109.8 |
O216—Cs2—Se23 | 104.21 (13) | O201—C218—H10F | 109.8 |
O201—Cs2—Se23 | 97.83 (12) | C217—C218—H10F | 109.8 |
O213—Cs2—Se23 | 131.30 (12) | H10E—C218—H10F | 108.2 |
Symmetry codes: (i) −x+3/2, y−1/2, −z+1/2; (ii) −x+1, −y, −z; (iii) −x+3/2, y+1/2, −z+1/2; (iv) −x+1, −y, −z+1. |