Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807018430/ez2073sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807018430/ez2073Isup2.hkl |
CCDC reference: 647192
Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Cd2(C12H27O3SSi)4(C10H8N2)]·2C4H8O | F(000) = 1740 |
Mr = 1643.14 | Dx = 1.284 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 29735 reflections |
a = 9.8474 (4) Å | θ = 2.0–32.5° |
b = 20.4025 (8) Å | µ = 0.71 mm−1 |
c = 21.6171 (9) Å | T = 120 K |
β = 101.882 (4)° | Prism, colourless |
V = 4250.1 (3) Å3 | 0.20 × 0.12 × 0.09 mm |
Z = 2 |
Oxford Diffraction KM-4-CCD diffractometer | 7499 independent reflections |
Graphite monochromator | 6531 reflections with I > 2σ(I) |
Detector resolution: 8.1883 pixels mm-1 | Rint = 0.059 |
ω scans | θmax = 25.1°, θmin = 2° |
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2006) | h = −11→11 |
Tmin = 0.803, Tmax = 0.905 | k = −24→20 |
26414 measured reflections | l = −25→25 |
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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.126 | H-atom parameters constrained |
S = 1.20 | w = 1/[σ2(Fo2) + (0.0698P)2 + 3.9307P] where P = (Fo2 + 2Fc2)/3 |
7499 reflections | (Δ/σ)max = 0.001 |
433 parameters | Δρmax = 1.16 e Å−3 |
0 restraints | Δρmin = −0.96 e Å−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 | ||
C1 | 0.6748 (3) | 0.65356 (16) | 0.75709 (16) | 0.0257 (7) | |
C2 | 0.7131 (4) | 0.63848 (18) | 0.69369 (18) | 0.0348 (8) | |
H2A | 0.7701 | 0.5988 | 0.6976 | 0.052* | |
H2B | 0.7654 | 0.6753 | 0.6812 | 0.052* | |
H2C | 0.6283 | 0.6317 | 0.6616 | 0.052* | |
C3 | 0.8055 (4) | 0.6604 (2) | 0.80812 (19) | 0.0379 (9) | |
H3A | 0.7802 | 0.6716 | 0.8484 | 0.057* | |
H3B | 0.8641 | 0.6951 | 0.7963 | 0.057* | |
H3C | 0.8566 | 0.6189 | 0.8126 | 0.057* | |
C4 | 0.5854 (4) | 0.71505 (17) | 0.7523 (2) | 0.0377 (9) | |
H4A | 0.5007 | 0.7086 | 0.72 | 0.057* | |
H4B | 0.6373 | 0.7524 | 0.7405 | 0.057* | |
H4C | 0.5607 | 0.7237 | 0.7932 | 0.057* | |
C5 | 0.5611 (3) | 0.45633 (16) | 0.85754 (16) | 0.0247 (7) | |
C6 | 0.7130 (4) | 0.47502 (18) | 0.86588 (17) | 0.0307 (8) | |
H6A | 0.7354 | 0.4826 | 0.8244 | 0.046* | |
H6B | 0.7709 | 0.4394 | 0.8874 | 0.046* | |
H6C | 0.7307 | 0.5151 | 0.8912 | 0.046* | |
C7 | 0.5284 (4) | 0.39583 (17) | 0.81610 (19) | 0.0343 (8) | |
H7A | 0.4291 | 0.3859 | 0.8098 | 0.051* | |
H7B | 0.5821 | 0.3585 | 0.8367 | 0.051* | |
H7C | 0.5527 | 0.404 | 0.7751 | 0.051* | |
C8 | 0.5204 (4) | 0.44591 (18) | 0.92111 (17) | 0.0336 (8) | |
H8A | 0.5386 | 0.4861 | 0.9463 | 0.05* | |
H8B | 0.5749 | 0.4098 | 0.9436 | 0.05* | |
H8C | 0.4214 | 0.4352 | 0.9143 | 0.05* | |
C9 | 0.2343 (3) | 0.58284 (16) | 0.73218 (15) | 0.0242 (7) | |
C10 | 0.3074 (4) | 0.54478 (17) | 0.68811 (16) | 0.0295 (7) | |
H10A | 0.3764 | 0.573 | 0.6746 | 0.044* | |
H10B | 0.2392 | 0.5303 | 0.651 | 0.044* | |
H10C | 0.3538 | 0.5065 | 0.7103 | 0.044* | |
C11 | 0.1409 (4) | 0.5370 (2) | 0.76021 (19) | 0.0386 (9) | |
H11A | 0.1972 | 0.5024 | 0.7845 | 0.058* | |
H11B | 0.0722 | 0.5172 | 0.7261 | 0.058* | |
H11C | 0.0931 | 0.5619 | 0.7882 | 0.058* | |
C12 | 0.1535 (4) | 0.63983 (19) | 0.69833 (18) | 0.0352 (8) | |
H12A | 0.106 | 0.663 | 0.7275 | 0.053* | |
H12B | 0.0848 | 0.6235 | 0.6622 | 0.053* | |
H12C | 0.2172 | 0.6699 | 0.6833 | 0.053* | |
C13 | 0.3456 (3) | 0.78163 (16) | 1.02548 (15) | 0.0233 (7) | |
C14 | 0.2527 (4) | 0.73790 (18) | 1.05632 (17) | 0.0331 (8) | |
H14A | 0.1565 | 0.7531 | 1.0443 | 0.05* | |
H14B | 0.2832 | 0.7399 | 1.1024 | 0.05* | |
H14C | 0.2588 | 0.6926 | 1.0421 | 0.05* | |
C15 | 0.4930 (4) | 0.75604 (19) | 1.03902 (17) | 0.0336 (8) | |
H15A | 0.4945 | 0.7117 | 1.0217 | 0.05* | |
H15B | 0.5287 | 0.7549 | 1.0848 | 0.05* | |
H15C | 0.5514 | 0.7849 | 1.0193 | 0.05* | |
C16 | 0.3408 (4) | 0.85152 (18) | 1.04907 (17) | 0.0349 (8) | |
H16A | 0.4002 | 0.8794 | 1.0289 | 0.052* | |
H16B | 0.3741 | 0.8525 | 1.095 | 0.052* | |
H16C | 0.2452 | 0.8677 | 1.0385 | 0.052* | |
C17 | 0.3138 (3) | 0.93647 (16) | 0.88276 (16) | 0.0242 (7) | |
C18 | 0.3350 (4) | 0.99903 (18) | 0.92224 (19) | 0.0382 (9) | |
H18A | 0.246 | 1.0218 | 0.9185 | 0.057* | |
H18B | 0.4008 | 1.0277 | 0.9069 | 0.057* | |
H18C | 0.3717 | 0.9878 | 0.9666 | 0.057* | |
C19 | 0.4510 (4) | 0.8996 (2) | 0.8894 (2) | 0.0408 (10) | |
H19A | 0.487 | 0.8891 | 0.934 | 0.061* | |
H19B | 0.5182 | 0.9271 | 0.8736 | 0.061* | |
H19C | 0.4359 | 0.859 | 0.8647 | 0.061* | |
C20 | 0.2520 (4) | 0.95114 (17) | 0.81437 (17) | 0.0310 (8) | |
H20A | 0.2399 | 0.9102 | 0.7902 | 0.047* | |
H20B | 0.3143 | 0.9803 | 0.7972 | 0.047* | |
H20C | 0.1617 | 0.9725 | 0.8112 | 0.047* | |
C21 | −0.0886 (4) | 0.85184 (18) | 0.92902 (18) | 0.0317 (8) | |
C22 | −0.1906 (4) | 0.8069 (2) | 0.9523 (3) | 0.0508 (12) | |
H22A | −0.1986 | 0.7656 | 0.9287 | 0.076* | |
H22B | −0.2817 | 0.8282 | 0.9459 | 0.076* | |
H22C | −0.1573 | 0.798 | 0.9975 | 0.076* | |
C23 | −0.1363 (4) | 0.8654 (2) | 0.8590 (2) | 0.0407 (9) | |
H23A | −0.0713 | 0.8957 | 0.8451 | 0.061* | |
H23B | −0.2291 | 0.8851 | 0.8512 | 0.061* | |
H23C | −0.1395 | 0.8242 | 0.8354 | 0.061* | |
C24 | −0.0676 (5) | 0.9151 (2) | 0.9661 (2) | 0.0517 (11) | |
H24A | −0.0374 | 0.9053 | 1.0112 | 0.078* | |
H24B | −0.1551 | 0.9396 | 0.9591 | 0.078* | |
H24C | 0.0034 | 0.9415 | 0.9519 | 0.078* | |
C26 | 0.2176 (4) | 0.55300 (18) | 0.92976 (19) | 0.0355 (9) | |
H26 | 0.2966 | 0.5399 | 0.914 | 0.043* | |
C27 | 0.1525 (4) | 0.50714 (18) | 0.96034 (19) | 0.0358 (9) | |
H27 | 0.1878 | 0.4637 | 0.9659 | 0.043* | |
C28 | 0.0358 (3) | 0.52413 (16) | 0.98303 (15) | 0.0221 (7) | |
C29 | −0.0095 (4) | 0.58843 (17) | 0.97262 (19) | 0.0311 (8) | |
H29 | −0.0895 | 0.6028 | 0.9869 | 0.037* | |
C30 | 0.0612 (4) | 0.63141 (16) | 0.94171 (18) | 0.0283 (7) | |
H30 | 0.0271 | 0.6749 | 0.9347 | 0.034* | |
C31 | 0.0295 (4) | 0.3928 (2) | 0.8262 (2) | 0.0419 (9) | |
H31A | 0.0312 | 0.3893 | 0.7807 | 0.05* | |
H31B | −0.0135 | 0.4351 | 0.8338 | 0.05* | |
C32 | −0.0485 (4) | 0.33709 (19) | 0.84642 (19) | 0.0355 (8) | |
H32A | −0.1304 | 0.3253 | 0.8134 | 0.043* | |
H32B | −0.0787 | 0.347 | 0.8863 | 0.043* | |
C33 | 0.0594 (4) | 0.2839 (2) | 0.8553 (2) | 0.0458 (10) | |
H33A | 0.061 | 0.2615 | 0.8149 | 0.055* | |
H33B | 0.0423 | 0.2511 | 0.8866 | 0.055* | |
C34 | 0.1927 (5) | 0.3205 (2) | 0.8791 (3) | 0.0500 (11) | |
H34A | 0.2226 | 0.3151 | 0.9255 | 0.06* | |
H34B | 0.2669 | 0.3037 | 0.8588 | 0.06* | |
N1 | 0.1745 (3) | 0.61508 (13) | 0.92130 (13) | 0.0233 (6) | |
O1 | 0.5997 (2) | 0.59678 (10) | 0.77190 (11) | 0.0217 (5) | |
O2 | 0.4735 (2) | 0.50769 (11) | 0.82496 (11) | 0.0234 (5) | |
O3 | 0.3341 (2) | 0.61138 (10) | 0.78470 (10) | 0.0206 (5) | |
O4 | 0.2984 (2) | 0.77796 (10) | 0.95736 (10) | 0.0209 (5) | |
O5 | 0.2149 (2) | 0.89876 (10) | 0.90923 (11) | 0.0228 (5) | |
O6 | 0.0417 (2) | 0.81637 (10) | 0.94110 (12) | 0.0250 (5) | |
O7 | 0.1660 (3) | 0.38786 (15) | 0.8636 (2) | 0.0637 (10) | |
Si1 | 0.49128 (9) | 0.58615 (4) | 0.81835 (4) | 0.01899 (19) | |
Si2 | 0.17772 (9) | 0.82116 (4) | 0.90966 (4) | 0.0190 (2) | |
S1 | 0.53967 (8) | 0.63804 (4) | 0.90323 (4) | 0.02566 (19) | |
S2 | 0.16071 (9) | 0.77504 (4) | 0.82252 (4) | 0.02517 (19) | |
Cd1 | 0.30810 (2) | 0.687412 (11) | 0.875269 (11) | 0.02206 (11) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0246 (17) | 0.0214 (16) | 0.0333 (19) | −0.0053 (13) | 0.0108 (14) | −0.0003 (14) |
C2 | 0.041 (2) | 0.0301 (19) | 0.038 (2) | −0.0058 (16) | 0.0200 (17) | −0.0003 (16) |
C3 | 0.0281 (19) | 0.044 (2) | 0.043 (2) | −0.0144 (17) | 0.0113 (16) | −0.0101 (18) |
C4 | 0.047 (2) | 0.0205 (17) | 0.050 (2) | 0.0014 (16) | 0.0209 (19) | 0.0045 (16) |
C5 | 0.0257 (17) | 0.0221 (16) | 0.0259 (17) | 0.0074 (13) | 0.0042 (13) | 0.0053 (13) |
C6 | 0.0278 (18) | 0.0345 (19) | 0.0294 (19) | 0.0076 (15) | 0.0046 (14) | 0.0036 (15) |
C7 | 0.042 (2) | 0.0236 (17) | 0.038 (2) | 0.0070 (15) | 0.0083 (17) | 0.0003 (15) |
C8 | 0.041 (2) | 0.0304 (19) | 0.0311 (19) | 0.0099 (16) | 0.0108 (16) | 0.0081 (15) |
C9 | 0.0220 (16) | 0.0266 (16) | 0.0215 (16) | −0.0012 (13) | −0.0015 (13) | −0.0035 (13) |
C10 | 0.0327 (19) | 0.0297 (18) | 0.0231 (17) | 0.0018 (14) | −0.0010 (14) | −0.0021 (14) |
C11 | 0.0277 (19) | 0.046 (2) | 0.041 (2) | −0.0115 (16) | 0.0039 (16) | −0.0007 (18) |
C12 | 0.036 (2) | 0.037 (2) | 0.0278 (19) | 0.0096 (16) | −0.0060 (15) | −0.0031 (16) |
C13 | 0.0262 (17) | 0.0268 (17) | 0.0156 (15) | 0.0027 (13) | 0.0013 (12) | −0.0009 (13) |
C14 | 0.037 (2) | 0.0348 (19) | 0.0276 (18) | 0.0017 (16) | 0.0072 (15) | 0.0065 (15) |
C15 | 0.0288 (19) | 0.046 (2) | 0.0241 (17) | 0.0085 (16) | −0.0002 (14) | −0.0012 (16) |
C16 | 0.046 (2) | 0.0323 (19) | 0.0232 (18) | 0.0014 (16) | −0.0001 (15) | −0.0046 (15) |
C17 | 0.0211 (16) | 0.0202 (16) | 0.0313 (18) | −0.0031 (12) | 0.0058 (14) | 0.0032 (13) |
C18 | 0.048 (2) | 0.0306 (19) | 0.034 (2) | −0.0117 (17) | 0.0018 (17) | 0.0005 (16) |
C19 | 0.0232 (19) | 0.047 (2) | 0.054 (3) | 0.0031 (16) | 0.0126 (17) | 0.018 (2) |
C20 | 0.037 (2) | 0.0266 (17) | 0.0286 (18) | −0.0043 (15) | 0.0049 (15) | 0.0037 (14) |
C21 | 0.0230 (17) | 0.0342 (19) | 0.041 (2) | 0.0081 (15) | 0.0132 (15) | 0.0070 (16) |
C22 | 0.027 (2) | 0.060 (3) | 0.071 (3) | 0.0062 (18) | 0.024 (2) | 0.019 (2) |
C23 | 0.0274 (19) | 0.045 (2) | 0.050 (2) | 0.0150 (17) | 0.0087 (17) | 0.0093 (19) |
C24 | 0.046 (3) | 0.045 (2) | 0.067 (3) | 0.015 (2) | 0.020 (2) | −0.014 (2) |
C26 | 0.044 (2) | 0.0278 (18) | 0.042 (2) | 0.0109 (16) | 0.0272 (18) | 0.0093 (16) |
C27 | 0.045 (2) | 0.0275 (18) | 0.041 (2) | 0.0131 (16) | 0.0233 (18) | 0.0134 (16) |
C28 | 0.0213 (16) | 0.0259 (16) | 0.0173 (15) | −0.0020 (13) | 0.0000 (12) | 0.0000 (13) |
C29 | 0.0212 (17) | 0.0272 (17) | 0.048 (2) | −0.0004 (14) | 0.0139 (16) | 0.0001 (16) |
C30 | 0.0241 (17) | 0.0205 (16) | 0.040 (2) | 0.0013 (13) | 0.0056 (14) | 0.0015 (14) |
C31 | 0.030 (2) | 0.042 (2) | 0.054 (3) | 0.0025 (17) | 0.0084 (18) | 0.0048 (19) |
C32 | 0.0311 (19) | 0.036 (2) | 0.039 (2) | −0.0027 (16) | 0.0076 (16) | 0.0009 (17) |
C33 | 0.042 (2) | 0.036 (2) | 0.059 (3) | 0.0004 (18) | 0.010 (2) | −0.004 (2) |
C34 | 0.035 (2) | 0.045 (2) | 0.066 (3) | 0.0089 (18) | 0.000 (2) | −0.002 (2) |
N1 | 0.0239 (14) | 0.0250 (14) | 0.0209 (14) | 0.0020 (11) | 0.0048 (11) | 0.0026 (11) |
O1 | 0.0195 (11) | 0.0188 (10) | 0.0284 (12) | −0.0027 (9) | 0.0084 (9) | −0.0010 (9) |
O2 | 0.0206 (11) | 0.0201 (11) | 0.0283 (12) | 0.0016 (9) | 0.0020 (9) | 0.0057 (9) |
O3 | 0.0194 (11) | 0.0217 (11) | 0.0203 (11) | 0.0028 (9) | 0.0029 (9) | 0.0018 (9) |
O4 | 0.0212 (11) | 0.0226 (11) | 0.0188 (11) | 0.0029 (9) | 0.0036 (9) | 0.0002 (9) |
O5 | 0.0229 (11) | 0.0198 (11) | 0.0266 (12) | −0.0005 (9) | 0.0071 (9) | 0.0005 (9) |
O6 | 0.0200 (12) | 0.0247 (12) | 0.0308 (13) | 0.0043 (9) | 0.0062 (10) | 0.0030 (9) |
O7 | 0.0311 (16) | 0.0345 (16) | 0.118 (3) | −0.0021 (13) | −0.0032 (17) | −0.0073 (18) |
Si1 | 0.0171 (4) | 0.0193 (4) | 0.0205 (4) | 0.0002 (3) | 0.0036 (3) | 0.0010 (3) |
Si2 | 0.0191 (4) | 0.0192 (4) | 0.0189 (4) | 0.0015 (3) | 0.0041 (3) | 0.0005 (3) |
S1 | 0.0223 (4) | 0.0310 (4) | 0.0224 (4) | 0.0035 (3) | 0.0018 (3) | −0.0050 (3) |
S2 | 0.0303 (4) | 0.0231 (4) | 0.0205 (4) | 0.0040 (3) | 0.0016 (3) | −0.0005 (3) |
Cd1 | 0.02222 (16) | 0.02117 (16) | 0.02372 (16) | 0.00294 (8) | 0.00691 (10) | 0.00173 (9) |
C1—O1 | 1.446 (4) | C18—H18C | 0.98 |
C1—C3 | 1.519 (5) | C19—H19A | 0.98 |
C1—C4 | 1.524 (5) | C19—H19B | 0.98 |
C1—C2 | 1.526 (5) | C19—H19C | 0.98 |
C2—H2A | 0.98 | C20—H20A | 0.98 |
C2—H2B | 0.98 | C20—H20B | 0.98 |
C2—H2C | 0.98 | C20—H20C | 0.98 |
C3—H3A | 0.98 | C21—O6 | 1.449 (4) |
C3—H3B | 0.98 | C21—C24 | 1.511 (6) |
C3—H3C | 0.98 | C21—C23 | 1.515 (6) |
C4—H4A | 0.98 | C21—C22 | 1.521 (5) |
C4—H4B | 0.98 | C22—H22A | 0.98 |
C4—H4C | 0.98 | C22—H22B | 0.98 |
C5—O2 | 1.445 (4) | C22—H22C | 0.98 |
C5—C6 | 1.518 (5) | C23—H23A | 0.98 |
C5—C7 | 1.520 (5) | C23—H23B | 0.98 |
C5—C8 | 1.524 (5) | C23—H23C | 0.98 |
C6—H6A | 0.98 | C24—H24A | 0.98 |
C6—H6B | 0.98 | C24—H24B | 0.98 |
C6—H6C | 0.98 | C24—H24C | 0.98 |
C7—H7A | 0.98 | C26—N1 | 1.336 (4) |
C7—H7B | 0.98 | C26—C27 | 1.378 (5) |
C7—H7C | 0.98 | C26—H26 | 0.95 |
C8—H8A | 0.98 | C27—C28 | 1.383 (5) |
C8—H8B | 0.98 | C27—H27 | 0.95 |
C8—H8C | 0.98 | C28—C29 | 1.389 (5) |
C9—O3 | 1.461 (4) | C28—C28i | 1.489 (6) |
C9—C12 | 1.510 (5) | C29—C30 | 1.375 (5) |
C9—C10 | 1.520 (5) | C29—H29 | 0.95 |
C9—C11 | 1.522 (5) | C30—N1 | 1.325 (4) |
C10—H10A | 0.98 | C30—H30 | 0.95 |
C10—H10B | 0.98 | C31—O7 | 1.422 (5) |
C10—H10C | 0.98 | C31—C32 | 1.487 (5) |
C11—H11A | 0.98 | C31—H31A | 0.99 |
C11—H11B | 0.98 | C31—H31B | 0.99 |
C11—H11C | 0.98 | C32—C33 | 1.503 (6) |
C12—H12A | 0.98 | C32—H32A | 0.99 |
C12—H12B | 0.98 | C32—H32B | 0.99 |
C12—H12C | 0.98 | C33—C34 | 1.506 (6) |
C13—O4 | 1.452 (4) | C33—H33A | 0.99 |
C13—C15 | 1.514 (5) | C33—H33B | 0.99 |
C13—C16 | 1.518 (5) | C34—O7 | 1.425 (5) |
C13—C14 | 1.526 (5) | C34—H34A | 0.99 |
C14—H14A | 0.98 | C34—H34B | 0.99 |
C14—H14B | 0.98 | Cd1—S1 | 2.4520 (8) |
C14—H14C | 0.98 | Cd1—S2 | 2.4335 (8) |
C15—H15A | 0.98 | Cd1—N1 | 2.332 (3) |
C15—H15B | 0.98 | O1—Si1 | 1.624 (2) |
C15—H15C | 0.98 | O2—Si1 | 1.620 (2) |
C16—H16A | 0.98 | O3—Si1 | 1.651 (2) |
C16—H16B | 0.98 | Cd1—O3 | 2.552 (2) |
C16—H16C | 0.98 | O4—Si2 | 1.658 (2) |
C17—O5 | 1.449 (4) | Cd1—O4 | 2.577 (2) |
C17—C20 | 1.508 (5) | O5—Si2 | 1.625 (2) |
C17—C18 | 1.526 (5) | O6—Si2 | 1.625 (2) |
C17—C19 | 1.527 (5) | S1—Si1 | 2.0868 (12) |
C18—H18A | 0.98 | Si1—Cd1 | 3.1545 (9) |
C18—H18B | 0.98 | S2—Si2 | 2.0813 (12) |
O1—C1—C3 | 108.0 (3) | C17—C20—H20B | 109.5 |
O1—C1—C4 | 111.1 (3) | H20A—C20—H20B | 109.5 |
C3—C1—C4 | 111.4 (3) | C17—C20—H20C | 109.5 |
O1—C1—C2 | 105.6 (3) | H20A—C20—H20C | 109.5 |
C3—C1—C2 | 110.0 (3) | H20B—C20—H20C | 109.5 |
C4—C1—C2 | 110.5 (3) | O6—C21—C24 | 108.1 (3) |
C1—C2—H2A | 109.5 | O6—C21—C23 | 110.6 (3) |
C1—C2—H2B | 109.5 | C24—C21—C23 | 110.7 (3) |
H2A—C2—H2B | 109.5 | O6—C21—C22 | 105.1 (3) |
C1—C2—H2C | 109.5 | C24—C21—C22 | 111.5 (4) |
H2A—C2—H2C | 109.5 | C23—C21—C22 | 110.6 (4) |
H2B—C2—H2C | 109.5 | C21—C22—H22A | 109.5 |
C1—C3—H3A | 109.5 | C21—C22—H22B | 109.5 |
C1—C3—H3B | 109.5 | H22A—C22—H22B | 109.5 |
H3A—C3—H3B | 109.5 | C21—C22—H22C | 109.5 |
C1—C3—H3C | 109.5 | H22A—C22—H22C | 109.5 |
H3A—C3—H3C | 109.5 | H22B—C22—H22C | 109.5 |
H3B—C3—H3C | 109.5 | C21—C23—H23A | 109.5 |
C1—C4—H4A | 109.5 | C21—C23—H23B | 109.5 |
C1—C4—H4B | 109.5 | H23A—C23—H23B | 109.5 |
H4A—C4—H4B | 109.5 | C21—C23—H23C | 109.5 |
C1—C4—H4C | 109.5 | H23A—C23—H23C | 109.5 |
H4A—C4—H4C | 109.5 | H23B—C23—H23C | 109.5 |
H4B—C4—H4C | 109.5 | C21—C24—H24A | 109.5 |
O2—C5—C6 | 110.5 (3) | C21—C24—H24B | 109.5 |
O2—C5—C7 | 105.6 (3) | H24A—C24—H24B | 109.5 |
C6—C5—C7 | 111.0 (3) | C21—C24—H24C | 109.5 |
O2—C5—C8 | 107.4 (3) | H24A—C24—H24C | 109.5 |
C6—C5—C8 | 111.3 (3) | H24B—C24—H24C | 109.5 |
C7—C5—C8 | 110.8 (3) | N1—C26—C27 | 122.9 (3) |
C5—C6—H6A | 109.5 | N1—C26—H26 | 118.5 |
C5—C6—H6B | 109.5 | C27—C26—H26 | 118.5 |
H6A—C6—H6B | 109.5 | C26—C27—C28 | 120.2 (3) |
C5—C6—H6C | 109.5 | C26—C27—H27 | 119.9 |
H6A—C6—H6C | 109.5 | C28—C27—H27 | 119.9 |
H6B—C6—H6C | 109.5 | C27—C28—C29 | 116.2 (3) |
C5—C7—H7A | 109.5 | C27—C28—C28i | 121.4 (4) |
C5—C7—H7B | 109.5 | C29—C28—C28i | 122.4 (4) |
H7A—C7—H7B | 109.5 | C30—C29—C28 | 120.2 (3) |
C5—C7—H7C | 109.5 | C30—C29—H29 | 119.9 |
H7A—C7—H7C | 109.5 | C28—C29—H29 | 119.9 |
H7B—C7—H7C | 109.5 | N1—C30—C29 | 123.2 (3) |
C5—C8—H8A | 109.5 | N1—C30—H30 | 118.4 |
C5—C8—H8B | 109.5 | C29—C30—H30 | 118.4 |
H8A—C8—H8B | 109.5 | O7—C31—C32 | 105.3 (3) |
C5—C8—H8C | 109.5 | O7—C31—H31A | 110.7 |
H8A—C8—H8C | 109.5 | C32—C31—H31A | 110.7 |
H8B—C8—H8C | 109.5 | O7—C31—H31B | 110.7 |
O3—C9—C12 | 105.8 (3) | C32—C31—H31B | 110.7 |
O3—C9—C10 | 111.2 (3) | H31A—C31—H31B | 108.8 |
C12—C9—C10 | 111.1 (3) | C31—C32—C33 | 101.2 (3) |
O3—C9—C11 | 107.5 (3) | C31—C32—H32A | 111.5 |
C12—C9—C11 | 111.4 (3) | C33—C32—H32A | 111.5 |
C10—C9—C11 | 109.8 (3) | C31—C32—H32B | 111.5 |
C9—C10—H10A | 109.5 | C33—C32—H32B | 111.5 |
C9—C10—H10B | 109.5 | H32A—C32—H32B | 109.3 |
H10A—C10—H10B | 109.5 | C32—C33—C34 | 103.2 (3) |
C9—C10—H10C | 109.5 | C32—C33—H33A | 111.1 |
H10A—C10—H10C | 109.5 | C34—C33—H33A | 111.1 |
H10B—C10—H10C | 109.5 | C32—C33—H33B | 111.1 |
C9—C11—H11A | 109.5 | C34—C33—H33B | 111.1 |
C9—C11—H11B | 109.5 | H33A—C33—H33B | 109.1 |
H11A—C11—H11B | 109.5 | O7—C34—C33 | 107.0 (3) |
C9—C11—H11C | 109.5 | O7—C34—H34A | 110.3 |
H11A—C11—H11C | 109.5 | C33—C34—H34A | 110.3 |
H11B—C11—H11C | 109.5 | O7—C34—H34B | 110.3 |
C9—C12—H12A | 109.5 | C33—C34—H34B | 110.3 |
C9—C12—H12B | 109.5 | H34A—C34—H34B | 108.6 |
H12A—C12—H12B | 109.5 | C30—N1—C26 | 117.3 (3) |
C9—C12—H12C | 109.5 | C30—N1—Cd1 | 124.8 (2) |
H12A—C12—H12C | 109.5 | C26—N1—Cd1 | 117.9 (2) |
H12B—C12—H12C | 109.5 | C1—O1—Si1 | 132.5 (2) |
O4—C13—C15 | 105.8 (3) | C5—O2—Si1 | 134.0 (2) |
O4—C13—C16 | 111.3 (3) | C9—O3—Si1 | 129.62 (19) |
C15—C13—C16 | 110.7 (3) | C9—O3—Cd1 | 132.90 (18) |
O4—C13—C14 | 108.5 (3) | Si1—O3—Cd1 | 94.86 (10) |
C15—C13—C14 | 110.6 (3) | C13—O4—Si2 | 129.96 (19) |
C16—C13—C14 | 109.8 (3) | C13—O4—Cd1 | 133.30 (17) |
C13—C14—H14A | 109.5 | Si2—O4—Cd1 | 94.37 (9) |
C13—C14—H14B | 109.5 | C17—O5—Si2 | 133.6 (2) |
H14A—C14—H14B | 109.5 | C21—O6—Si2 | 132.1 (2) |
C13—C14—H14C | 109.5 | C31—O7—C34 | 108.0 (3) |
H14A—C14—H14C | 109.5 | O2—Si1—O1 | 106.46 (12) |
H14B—C14—H14C | 109.5 | O2—Si1—O3 | 103.80 (12) |
C13—C15—H15A | 109.5 | O1—Si1—O3 | 111.23 (12) |
C13—C15—H15B | 109.5 | O2—Si1—S1 | 115.66 (10) |
H15A—C15—H15B | 109.5 | O1—Si1—S1 | 114.57 (9) |
C13—C15—H15C | 109.5 | O3—Si1—S1 | 104.64 (9) |
H15A—C15—H15C | 109.5 | O2—Si1—Cd1 | 122.14 (9) |
H15B—C15—H15C | 109.5 | O1—Si1—Cd1 | 130.95 (8) |
C13—C16—H16A | 109.5 | O3—Si1—Cd1 | 53.71 (8) |
C13—C16—H16B | 109.5 | S1—Si1—Cd1 | 50.96 (3) |
H16A—C16—H16B | 109.5 | O6—Si2—O5 | 105.47 (12) |
C13—C16—H16C | 109.5 | O6—Si2—O4 | 104.77 (12) |
H16A—C16—H16C | 109.5 | O5—Si2—O4 | 112.84 (12) |
H16B—C16—H16C | 109.5 | O6—Si2—S2 | 115.58 (10) |
O5—C17—C20 | 108.9 (3) | O5—Si2—S2 | 114.30 (9) |
O5—C17—C18 | 104.4 (3) | O4—Si2—S2 | 103.67 (9) |
C20—C17—C18 | 111.3 (3) | Si1—S1—Cd1 | 87.67 (4) |
O5—C17—C19 | 110.8 (3) | Si2—S2—Cd1 | 88.79 (4) |
C20—C17—C19 | 111.1 (3) | S1—Cd1—S2 | 148.43 (3) |
C18—C17—C19 | 110.1 (3) | N1—Cd1—S1 | 102.27 (7) |
C17—C18—H18A | 109.5 | N1—Cd1—S2 | 109.30 (7) |
C17—C18—H18B | 109.5 | N1—Cd1—O3 | 95.58 (8) |
H18A—C18—H18B | 109.5 | N1—Cd1—O4 | 93.20 (8) |
C17—C18—H18C | 109.5 | S1—Cd1—O3 | 72.79 (5) |
H18A—C18—H18C | 109.5 | S2—Cd1—O3 | 103.39 (5) |
H18B—C18—H18C | 109.5 | S1—Cd1—O4 | 106.81 (5) |
C17—C19—H19A | 109.5 | S2—Cd1—O4 | 72.12 (5) |
C17—C19—H19B | 109.5 | O3—Cd1—O4 | 171.09 (7) |
H19A—C19—H19B | 109.5 | N1—Cd1—Si1 | 99.79 (7) |
C17—C19—H19C | 109.5 | S2—Cd1—Si1 | 129.21 (3) |
H19A—C19—H19C | 109.5 | S1—Cd1—Si1 | 41.38 (2) |
H19B—C19—H19C | 109.5 | O3—Cd1—Si1 | 31.43 (5) |
C17—C20—H20A | 109.5 | O4—Cd1—Si1 | 147.50 (5) |
Symmetry code: (i) −x, −y+1, −z+2. |