Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806036750/ez2033sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806036750/ez2033Isup2.hkl |
CCDC reference: 624210
Data collection: CrysAlis CCD (Oxford Diffraction, 2005); cell refinement: CrysAlis RED (Oxford Diffraction, 2005); 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).
[Co(C12H27O3SSi)2(C4H9N)2] | F(000) = 1652 |
Mr = 760.15 | Dx = 1.183 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 14529 reflections |
a = 16.3249 (6) Å | θ = 2.7–32.5° |
b = 15.2868 (5) Å | µ = 0.59 mm−1 |
c = 17.3137 (6) Å | T = 120 K |
β = 99.033 (3)° | Prism, blue |
V = 4267.1 (3) Å3 | 0.25 × 0.17 × 0.14 mm |
Z = 4 |
Oxford Diffraction KM-4 CCD area-detector diffractometer | 7559 independent reflections |
Graphite monochromator | 7025 reflections with I > 2σ(I) |
Detector resolution: 8.1883 pixels mm-1 | Rint = 0.025 |
0.75° width ω scans | θmax = 25.1°, θmin = 2.7° |
Absorption correction: numerical [CrysAlis RED (Oxford Diffraction, 2005); analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by Clark & Reid (1998)] | h = −19→19 |
Tmin = 0.812, Tmax = 0.870 | k = −16→18 |
25897 measured reflections | l = −20→20 |
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)] = 0.039 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.097 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.052P)2 + 3.2675P] where P = (Fo2 + 2Fc2)/3 |
7559 reflections | (Δ/σ)max = 0.001 |
455 parameters | Δρmax = 0.74 e Å−3 |
0 restraints | Δρmin = −0.28 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 | Occ. (<1) | |
C1 | 0.20638 (14) | 1.21232 (14) | −0.09643 (12) | 0.0279 (5) | |
C2 | 0.28640 (17) | 1.17001 (18) | −0.11157 (15) | 0.0435 (6) | |
H2A | 0.3332 | 1.1952 | −0.0762 | 0.065* | |
H2B | 0.2938 | 1.1807 | −0.1659 | 0.065* | |
H2C | 0.2839 | 1.1069 | −0.1024 | 0.065* | |
C3 | 0.13238 (18) | 1.17325 (18) | −0.14935 (15) | 0.0469 (7) | |
H3A | 0.1285 | 1.1107 | −0.1381 | 0.07* | |
H3B | 0.1393 | 1.1811 | −0.2041 | 0.07* | |
H3C | 0.0815 | 1.2027 | −0.14 | 0.07* | |
C4 | 0.20877 (17) | 1.31092 (16) | −0.10855 (15) | 0.0416 (6) | |
H4A | 0.1586 | 1.3374 | −0.0942 | 0.062* | |
H4B | 0.2115 | 1.3234 | −0.1636 | 0.062* | |
H4C | 0.2577 | 1.3354 | −0.0756 | 0.062* | |
C5 | 0.06279 (12) | 1.17011 (13) | 0.10241 (12) | 0.0240 (4) | |
C6 | 0.01139 (13) | 1.12818 (17) | 0.03138 (15) | 0.0381 (6) | |
H6A | 0.0329 | 1.1462 | −0.0159 | 0.057* | |
H6B | −0.0465 | 1.1469 | 0.0278 | 0.057* | |
H6C | 0.0146 | 1.0644 | 0.0364 | 0.057* | |
C7 | 0.06063 (14) | 1.26902 (14) | 0.09592 (15) | 0.0338 (5) | |
H7A | 0.0926 | 1.2946 | 0.1432 | 0.051* | |
H7B | 0.003 | 1.2893 | 0.0903 | 0.051* | |
H7C | 0.0849 | 1.2871 | 0.0501 | 0.051* | |
C8 | 0.03157 (15) | 1.14209 (17) | 0.17716 (15) | 0.0387 (6) | |
H8A | 0.0296 | 1.0781 | 0.1795 | 0.058* | |
H8B | −0.0242 | 1.1658 | 0.1774 | 0.058* | |
H8C | 0.0692 | 1.1644 | 0.2226 | 0.058* | |
C9 | 0.34855 (12) | 1.19542 (14) | 0.14107 (12) | 0.0254 (4) | |
C10 | 0.2936 (4) | 1.2713 (4) | 0.1579 (3) | 0.0334 (11) | 0.681 (8) |
H10A | 0.2633 | 1.2938 | 0.1085 | 0.05* | 0.681 (8) |
H10B | 0.3281 | 1.3179 | 0.1848 | 0.05* | 0.681 (8) |
H10C | 0.254 | 1.251 | 0.1911 | 0.05* | 0.681 (8) |
C11 | 0.4096 (3) | 1.2299 (3) | 0.0879 (3) | 0.0400 (11) | 0.681 (8) |
H11A | 0.4431 | 1.1812 | 0.0732 | 0.06* | 0.681 (8) |
H11B | 0.446 | 1.2741 | 0.1162 | 0.06* | 0.681 (8) |
H11C | 0.3781 | 1.256 | 0.0406 | 0.06* | 0.681 (8) |
C12 | 0.3968 (3) | 1.1586 (3) | 0.2155 (2) | 0.0431 (13) | 0.681 (8) |
H12A | 0.3582 | 1.1345 | 0.2479 | 0.065* | 0.681 (8) |
H12B | 0.4296 | 1.2053 | 0.2443 | 0.065* | 0.681 (8) |
H12C | 0.4339 | 1.1123 | 0.2027 | 0.065* | 0.681 (8) |
C10A | 0.3084 (10) | 1.2822 (9) | 0.1241 (9) | 0.058 (4) | 0.319 (8) |
H10D | 0.3105 | 1.2983 | 0.0697 | 0.087* | 0.319 (8) |
H10E | 0.3378 | 1.3263 | 0.1591 | 0.087* | 0.319 (8) |
H10F | 0.2505 | 1.2791 | 0.1324 | 0.087* | 0.319 (8) |
C11A | 0.4354 (5) | 1.1887 (8) | 0.1329 (8) | 0.057 (4) | 0.319 (8) |
H11D | 0.4553 | 1.1294 | 0.1465 | 0.085* | 0.319 (8) |
H11E | 0.4678 | 1.2308 | 0.1679 | 0.085* | 0.319 (8) |
H11F | 0.4419 | 1.2015 | 0.0787 | 0.085* | 0.319 (8) |
C12A | 0.3371 (8) | 1.1677 (6) | 0.2271 (5) | 0.049 (3) | 0.319 (8) |
H12D | 0.2783 | 1.1709 | 0.2322 | 0.073* | 0.319 (8) |
H12E | 0.369 | 1.2073 | 0.2649 | 0.073* | 0.319 (8) |
H12F | 0.357 | 1.1077 | 0.2372 | 0.073* | 0.319 (8) |
C13 | 0.13157 (13) | 0.56395 (14) | 0.10055 (13) | 0.0291 (5) | |
C14 | 0.11461 (18) | 0.48468 (17) | 0.14863 (18) | 0.0493 (7) | |
H14A | 0.1541 | 0.4381 | 0.1418 | 0.074* | |
H14B | 0.058 | 0.4639 | 0.1311 | 0.074* | |
H14C | 0.1208 | 0.501 | 0.204 | 0.074* | |
C15 | 0.12395 (15) | 0.5419 (2) | 0.01393 (15) | 0.0469 (7) | |
H15A | 0.1403 | 0.5928 | −0.0146 | 0.07* | |
H15B | 0.0664 | 0.5263 | −0.0064 | 0.07* | |
H15C | 0.1603 | 0.4924 | 0.007 | 0.07* | |
C16 | 0.07228 (13) | 0.63754 (16) | 0.11240 (14) | 0.0338 (5) | |
H16A | 0.0811 | 0.6549 | 0.1676 | 0.051* | |
H16B | 0.015 | 0.6174 | 0.0973 | 0.051* | |
H16C | 0.0825 | 0.6877 | 0.08 | 0.051* | |
C17 | 0.28661 (13) | 0.68941 (14) | 0.29574 (11) | 0.0240 (4) | |
C18 | 0.20194 (14) | 0.67660 (15) | 0.31957 (12) | 0.0308 (5) | |
H18A | 0.1715 | 0.7321 | 0.3144 | 0.046* | |
H18B | 0.2086 | 0.6568 | 0.374 | 0.046* | |
H18C | 0.1709 | 0.6326 | 0.2857 | 0.046* | |
C19 | 0.33483 (15) | 0.75906 (17) | 0.34669 (12) | 0.0364 (5) | |
H19A | 0.3897 | 0.7663 | 0.3313 | 0.055* | |
H19B | 0.3413 | 0.7411 | 0.4016 | 0.055* | |
H19C | 0.3046 | 0.8146 | 0.34 | 0.055* | |
C20 | 0.33415 (16) | 0.60354 (16) | 0.30234 (13) | 0.0376 (6) | |
H20A | 0.3035 | 0.5601 | 0.2674 | 0.056* | |
H20B | 0.3406 | 0.5824 | 0.3564 | 0.056* | |
H20C | 0.389 | 0.6127 | 0.2874 | 0.056* | |
C21 | 0.41073 (13) | 0.59250 (14) | 0.08167 (12) | 0.0258 (4) | |
C22 | 0.45437 (18) | 0.51788 (17) | 0.12882 (15) | 0.0459 (6) | |
H22A | 0.4917 | 0.5414 | 0.1739 | 0.069* | |
H22B | 0.4865 | 0.4841 | 0.0959 | 0.069* | |
H22C | 0.4131 | 0.4798 | 0.1472 | 0.069* | |
C23 | 0.35139 (15) | 0.55634 (18) | 0.01216 (13) | 0.0396 (6) | |
H23A | 0.3124 | 0.5157 | 0.0309 | 0.059* | |
H23B | 0.3831 | 0.5254 | −0.023 | 0.059* | |
H23C | 0.3206 | 0.6047 | −0.0161 | 0.059* | |
C24 | 0.47300 (17) | 0.65428 (18) | 0.05442 (16) | 0.0436 (6) | |
H24A | 0.4436 | 0.7031 | 0.0257 | 0.065* | |
H24B | 0.5053 | 0.6228 | 0.0201 | 0.065* | |
H24C | 0.5104 | 0.6769 | 0.0999 | 0.065* | |
C25 | 0.41928 (13) | 0.89581 (15) | 0.18731 (12) | 0.0286 (5) | |
H25A | 0.4009 | 0.8349 | 0.1939 | 0.034* | |
H25B | 0.4156 | 0.9286 | 0.236 | 0.034* | |
C26 | 0.50862 (14) | 0.89697 (17) | 0.16988 (14) | 0.0363 (5) | |
H26A | 0.5446 | 0.9331 | 0.2088 | 0.044* | |
H26B | 0.5315 | 0.8369 | 0.1711 | 0.044* | |
C27 | 0.50322 (13) | 0.93633 (17) | 0.08852 (13) | 0.0340 (5) | |
H27A | 0.5191 | 0.9989 | 0.0914 | 0.041* | |
H27B | 0.5397 | 0.9046 | 0.0574 | 0.041* | |
C28 | 0.41247 (12) | 0.92535 (15) | 0.05317 (12) | 0.0274 (4) | |
H28A | 0.3958 | 0.9696 | 0.0119 | 0.033* | |
H28B | 0.4022 | 0.8663 | 0.0302 | 0.033* | |
C29 | 0.10065 (13) | 0.88798 (14) | 0.17507 (13) | 0.0273 (4) | |
H29A | 0.0847 | 0.8286 | 0.1553 | 0.033* | |
H29B | 0.0754 | 0.9315 | 0.1361 | 0.033* | |
C30 | 0.07194 (15) | 0.90376 (15) | 0.25431 (14) | 0.0339 (5) | |
H30A | 0.0206 | 0.9393 | 0.2477 | 0.041* | |
H30B | 0.0613 | 0.8476 | 0.2794 | 0.041* | |
C31 | 0.14380 (16) | 0.95307 (17) | 0.30355 (13) | 0.0383 (6) | |
H31A | 0.1243 | 1.0091 | 0.3228 | 0.046* | |
H31B | 0.1688 | 0.9174 | 0.3489 | 0.046* | |
C32 | 0.20661 (14) | 0.96925 (14) | 0.24804 (12) | 0.0276 (4) | |
H32A | 0.197 | 1.0269 | 0.2221 | 0.033* | |
H32B | 0.264 | 0.9674 | 0.2768 | 0.033* | |
N1 | 0.36627 (10) | 0.93789 (11) | 0.11936 (9) | 0.0207 (3) | |
H1 | 0.3663 | 0.9976 | 0.1296 | 0.025* | |
N2 | 0.19257 (10) | 0.89741 (10) | 0.18973 (9) | 0.0204 (3) | |
H2 | 0.2128 | 0.847 | 0.2162 | 0.024* | |
O1 | 0.19526 (9) | 1.20101 (9) | −0.01601 (8) | 0.0246 (3) | |
O2 | 0.14845 (8) | 1.14172 (9) | 0.11150 (8) | 0.0207 (3) | |
O3 | 0.30351 (8) | 1.12441 (9) | 0.09799 (8) | 0.0232 (3) | |
O4 | 0.21709 (9) | 0.58658 (9) | 0.12834 (8) | 0.0238 (3) | |
O5 | 0.27444 (8) | 0.72454 (9) | 0.21619 (7) | 0.0199 (3) | |
O6 | 0.36869 (8) | 0.64184 (10) | 0.13460 (8) | 0.0264 (3) | |
Si1 | 0.20903 (3) | 1.12086 (3) | 0.04694 (3) | 0.01734 (12) | |
Si2 | 0.27323 (3) | 0.67481 (3) | 0.13163 (3) | 0.01600 (12) | |
S1 | 0.19168 (3) | 0.99837 (3) | −0.00536 (3) | 0.02035 (12) | |
S2 | 0.23350 (3) | 0.76105 (3) | 0.04030 (3) | 0.02146 (12) | |
Co1 | 0.245053 (15) | 0.900971 (16) | 0.090490 (14) | 0.01685 (9) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0326 (11) | 0.0287 (11) | 0.0231 (10) | 0.0037 (9) | 0.0063 (8) | 0.0073 (9) |
C2 | 0.0492 (15) | 0.0463 (15) | 0.0394 (13) | 0.0135 (12) | 0.0203 (11) | 0.0138 (11) |
C3 | 0.0576 (17) | 0.0455 (15) | 0.0323 (13) | −0.0052 (13) | −0.0096 (11) | 0.0098 (11) |
C4 | 0.0521 (15) | 0.0328 (13) | 0.0411 (13) | 0.0030 (11) | 0.0106 (11) | 0.0152 (11) |
C5 | 0.0173 (9) | 0.0222 (10) | 0.0333 (11) | 0.0011 (8) | 0.0059 (8) | −0.0045 (8) |
C6 | 0.0195 (11) | 0.0412 (13) | 0.0511 (14) | 0.0007 (10) | −0.0021 (10) | −0.0202 (12) |
C7 | 0.0305 (12) | 0.0259 (11) | 0.0451 (13) | 0.0023 (9) | 0.0062 (10) | −0.0039 (10) |
C8 | 0.0308 (12) | 0.0389 (13) | 0.0508 (14) | 0.0069 (10) | 0.0199 (11) | 0.0040 (11) |
C9 | 0.0213 (10) | 0.0244 (10) | 0.0291 (11) | −0.0049 (8) | −0.0001 (8) | −0.0078 (8) |
C10 | 0.032 (2) | 0.027 (2) | 0.039 (3) | −0.0026 (17) | 0.000 (2) | −0.012 (2) |
C11 | 0.034 (2) | 0.044 (2) | 0.044 (2) | −0.0166 (18) | 0.0112 (18) | −0.0083 (19) |
C12 | 0.052 (3) | 0.034 (2) | 0.036 (2) | −0.0044 (18) | −0.0166 (19) | −0.0057 (16) |
C10A | 0.058 (8) | 0.033 (6) | 0.073 (10) | −0.015 (5) | −0.017 (7) | −0.017 (7) |
C11A | 0.027 (4) | 0.065 (7) | 0.081 (9) | −0.021 (4) | 0.014 (5) | −0.038 (7) |
C12A | 0.062 (8) | 0.042 (5) | 0.040 (5) | −0.017 (5) | 0.003 (4) | −0.017 (4) |
C13 | 0.0253 (11) | 0.0282 (11) | 0.0350 (12) | −0.0124 (9) | 0.0089 (9) | −0.0086 (9) |
C14 | 0.0522 (16) | 0.0299 (13) | 0.0707 (19) | −0.0149 (12) | 0.0248 (14) | −0.0006 (13) |
C15 | 0.0315 (13) | 0.0690 (18) | 0.0411 (14) | −0.0169 (12) | 0.0081 (10) | −0.0290 (13) |
C16 | 0.0234 (11) | 0.0437 (13) | 0.0346 (12) | −0.0072 (10) | 0.0054 (9) | −0.0055 (10) |
C17 | 0.0270 (10) | 0.0315 (11) | 0.0127 (9) | 0.0024 (9) | 0.0011 (7) | 0.0025 (8) |
C18 | 0.0330 (12) | 0.0376 (12) | 0.0230 (10) | −0.0008 (10) | 0.0086 (9) | 0.0056 (9) |
C19 | 0.0388 (13) | 0.0499 (15) | 0.0179 (10) | −0.0084 (11) | −0.0042 (9) | −0.0015 (10) |
C20 | 0.0450 (14) | 0.0430 (14) | 0.0242 (11) | 0.0172 (11) | 0.0040 (10) | 0.0118 (10) |
C21 | 0.0248 (10) | 0.0300 (11) | 0.0244 (10) | 0.0066 (9) | 0.0096 (8) | −0.0016 (8) |
C22 | 0.0591 (17) | 0.0380 (14) | 0.0407 (14) | 0.0187 (13) | 0.0085 (12) | 0.0024 (11) |
C23 | 0.0374 (13) | 0.0512 (15) | 0.0310 (12) | 0.0102 (11) | 0.0074 (10) | −0.0155 (11) |
C24 | 0.0464 (15) | 0.0456 (15) | 0.0453 (14) | −0.0057 (12) | 0.0275 (12) | −0.0066 (12) |
C25 | 0.0252 (11) | 0.0362 (12) | 0.0231 (10) | −0.0047 (9) | −0.0008 (8) | 0.0063 (9) |
C26 | 0.0267 (12) | 0.0492 (15) | 0.0317 (12) | 0.0054 (10) | 0.0005 (9) | 0.0016 (10) |
C27 | 0.0220 (11) | 0.0441 (14) | 0.0374 (12) | 0.0014 (10) | 0.0097 (9) | 0.0026 (10) |
C28 | 0.0216 (10) | 0.0383 (12) | 0.0236 (10) | −0.0004 (9) | 0.0077 (8) | 0.0034 (9) |
C29 | 0.0217 (10) | 0.0303 (11) | 0.0315 (11) | −0.0008 (9) | 0.0094 (9) | −0.0043 (9) |
C30 | 0.0340 (12) | 0.0327 (12) | 0.0399 (13) | 0.0038 (10) | 0.0209 (10) | 0.0018 (10) |
C31 | 0.0489 (14) | 0.0406 (13) | 0.0291 (12) | 0.0049 (11) | 0.0178 (10) | −0.0068 (10) |
C32 | 0.0341 (11) | 0.0267 (11) | 0.0225 (10) | −0.0020 (9) | 0.0063 (9) | −0.0056 (8) |
N1 | 0.0200 (8) | 0.0197 (8) | 0.0228 (8) | −0.0014 (7) | 0.0047 (7) | −0.0001 (7) |
N2 | 0.0214 (8) | 0.0202 (8) | 0.0203 (8) | 0.0007 (7) | 0.0061 (6) | −0.0006 (6) |
O1 | 0.0322 (8) | 0.0184 (7) | 0.0243 (7) | 0.0020 (6) | 0.0076 (6) | 0.0020 (6) |
O2 | 0.0166 (7) | 0.0217 (7) | 0.0237 (7) | −0.0009 (5) | 0.0031 (5) | −0.0028 (5) |
O3 | 0.0189 (7) | 0.0193 (7) | 0.0297 (7) | −0.0008 (6) | −0.0013 (6) | −0.0047 (6) |
O4 | 0.0252 (7) | 0.0208 (7) | 0.0248 (7) | −0.0036 (6) | 0.0024 (6) | 0.0024 (6) |
O5 | 0.0236 (7) | 0.0224 (7) | 0.0140 (6) | 0.0014 (6) | 0.0038 (5) | 0.0005 (5) |
O6 | 0.0201 (7) | 0.0370 (8) | 0.0223 (7) | 0.0024 (6) | 0.0042 (6) | −0.0070 (6) |
Si1 | 0.0164 (3) | 0.0167 (3) | 0.0187 (3) | −0.0007 (2) | 0.0021 (2) | −0.0007 (2) |
Si2 | 0.0174 (3) | 0.0172 (3) | 0.0138 (2) | −0.0011 (2) | 0.00356 (19) | −0.00077 (19) |
S1 | 0.0236 (2) | 0.0173 (2) | 0.0191 (2) | −0.00042 (18) | −0.00016 (18) | −0.00173 (17) |
S2 | 0.0334 (3) | 0.0177 (2) | 0.0131 (2) | −0.0018 (2) | 0.00317 (19) | 0.00049 (17) |
Co1 | 0.01723 (14) | 0.01768 (15) | 0.01613 (14) | −0.00095 (10) | 0.00416 (10) | −0.00060 (9) |
C1—O1 | 1.443 (2) | C17—C18 | 1.516 (3) |
C1—C2 | 1.517 (3) | C17—C20 | 1.520 (3) |
C1—C3 | 1.519 (3) | C17—C19 | 1.521 (3) |
C1—C4 | 1.523 (3) | C18—H18A | 0.98 |
C2—H2A | 0.98 | C18—H18B | 0.98 |
C2—H2B | 0.98 | C18—H18C | 0.98 |
C2—H2C | 0.98 | C19—H19A | 0.98 |
C3—H3A | 0.98 | C19—H19B | 0.98 |
C3—H3B | 0.98 | C19—H19C | 0.98 |
C3—H3C | 0.98 | C20—H20A | 0.98 |
C4—H4A | 0.98 | C20—H20B | 0.98 |
C4—H4B | 0.98 | C20—H20C | 0.98 |
C4—H4C | 0.98 | C21—O6 | 1.441 (2) |
C5—O2 | 1.449 (2) | C21—C22 | 1.514 (3) |
C5—C7 | 1.516 (3) | C21—C24 | 1.516 (3) |
C5—C6 | 1.518 (3) | C21—C23 | 1.525 (3) |
C5—C8 | 1.525 (3) | C22—H22A | 0.98 |
C6—H6A | 0.98 | C22—H22B | 0.98 |
C6—H6B | 0.98 | C22—H22C | 0.98 |
C6—H6C | 0.98 | C23—H23A | 0.98 |
C7—H7A | 0.98 | C23—H23B | 0.98 |
C7—H7B | 0.98 | C23—H23C | 0.98 |
C7—H7C | 0.98 | C24—H24A | 0.98 |
C8—H8A | 0.98 | C24—H24B | 0.98 |
C8—H8B | 0.98 | C24—H24C | 0.98 |
C8—H8C | 0.98 | C25—N1 | 1.492 (3) |
C9—O3 | 1.450 (2) | C25—C26 | 1.535 (3) |
C9—C11A | 1.451 (9) | C25—H25A | 0.99 |
C9—C10A | 1.488 (15) | C25—H25B | 0.99 |
C9—C12 | 1.510 (4) | C26—C27 | 1.522 (3) |
C9—C10 | 1.522 (6) | C26—H26A | 0.99 |
C9—C11 | 1.551 (4) | C26—H26B | 0.99 |
C9—C12A | 1.587 (9) | C27—C28 | 1.521 (3) |
C10—H10A | 0.98 | C27—H27A | 0.99 |
C10—H10B | 0.98 | C27—H27B | 0.99 |
C10—H10C | 0.98 | C28—N1 | 1.480 (2) |
C11—H11A | 0.98 | C28—H28A | 0.99 |
C11—H11B | 0.98 | C28—H28B | 0.99 |
C11—H11C | 0.98 | C29—N2 | 1.489 (3) |
C12—H12A | 0.98 | C29—C30 | 1.537 (3) |
C12—H12B | 0.98 | C29—H29A | 0.99 |
C12—H12C | 0.98 | C29—H29B | 0.99 |
C10A—H10D | 0.98 | C30—C31 | 1.535 (3) |
C10A—H10E | 0.98 | C30—H30A | 0.99 |
C10A—H10F | 0.98 | C30—H30B | 0.99 |
C11A—H11D | 0.98 | C31—C32 | 1.532 (3) |
C11A—H11E | 0.98 | C31—H31A | 0.99 |
C11A—H11F | 0.98 | C31—H31B | 0.99 |
C12A—H12D | 0.98 | C32—N2 | 1.485 (2) |
C12A—H12E | 0.98 | C32—H32A | 0.99 |
C12A—H12F | 0.98 | C32—H32B | 0.99 |
C13—O4 | 1.445 (2) | N1—Co1 | 2.0429 (16) |
C13—C16 | 1.519 (3) | N1—H1 | 0.93 |
C13—C14 | 1.520 (3) | N2—Co1 | 2.0375 (16) |
C13—C15 | 1.523 (3) | N2—H2 | 0.93 |
C14—H14A | 0.98 | O1—Si1 | 1.6317 (14) |
C14—H14B | 0.98 | O2—Si1 | 1.6360 (14) |
C14—H14C | 0.98 | O3—Si1 | 1.6538 (14) |
C15—H15A | 0.98 | O4—Si2 | 1.6266 (14) |
C15—H15B | 0.98 | O5—Si2 | 1.6470 (13) |
C15—H15C | 0.98 | O6—Si2 | 1.6310 (14) |
C16—H16A | 0.98 | Si1—S1 | 2.0797 (7) |
C16—H16B | 0.98 | Si2—S2 | 2.0826 (7) |
C16—H16C | 0.98 | S1—Co1 | 2.2969 (5) |
C17—O5 | 1.463 (2) | S2—Co1 | 2.3052 (5) |
O1—C1—C2 | 110.97 (17) | C17—C18—H18C | 109.5 |
O1—C1—C3 | 109.05 (18) | H18A—C18—H18C | 109.5 |
C2—C1—C3 | 110.7 (2) | H18B—C18—H18C | 109.5 |
O1—C1—C4 | 105.15 (18) | C17—C19—H19A | 109.5 |
C2—C1—C4 | 110.9 (2) | C17—C19—H19B | 109.5 |
C3—C1—C4 | 109.95 (19) | H19A—C19—H19B | 109.5 |
C1—C2—H2A | 109.5 | C17—C19—H19C | 109.5 |
C1—C2—H2B | 109.5 | H19A—C19—H19C | 109.5 |
H2A—C2—H2B | 109.5 | H19B—C19—H19C | 109.5 |
C1—C2—H2C | 109.5 | C17—C20—H20A | 109.5 |
H2A—C2—H2C | 109.5 | C17—C20—H20B | 109.5 |
H2B—C2—H2C | 109.5 | H20A—C20—H20B | 109.5 |
C1—C3—H3A | 109.5 | C17—C20—H20C | 109.5 |
C1—C3—H3B | 109.5 | H20A—C20—H20C | 109.5 |
H3A—C3—H3B | 109.5 | H20B—C20—H20C | 109.5 |
C1—C3—H3C | 109.5 | O6—C21—C22 | 106.40 (17) |
H3A—C3—H3C | 109.5 | O6—C21—C24 | 106.34 (17) |
H3B—C3—H3C | 109.5 | C22—C21—C24 | 110.8 (2) |
C1—C4—H4A | 109.5 | O6—C21—C23 | 112.62 (17) |
C1—C4—H4B | 109.5 | C22—C21—C23 | 109.8 (2) |
H4A—C4—H4B | 109.5 | C24—C21—C23 | 110.7 (2) |
C1—C4—H4C | 109.5 | C21—C22—H22A | 109.5 |
H4A—C4—H4C | 109.5 | C21—C22—H22B | 109.5 |
H4B—C4—H4C | 109.5 | H22A—C22—H22B | 109.5 |
O2—C5—C7 | 108.52 (16) | C21—C22—H22C | 109.5 |
O2—C5—C6 | 111.29 (16) | H22A—C22—H22C | 109.5 |
C7—C5—C6 | 110.96 (19) | H22B—C22—H22C | 109.5 |
O2—C5—C8 | 105.61 (16) | C21—C23—H23A | 109.5 |
C7—C5—C8 | 109.63 (18) | C21—C23—H23B | 109.5 |
C6—C5—C8 | 110.68 (19) | H23A—C23—H23B | 109.5 |
C5—C6—H6A | 109.5 | C21—C23—H23C | 109.5 |
C5—C6—H6B | 109.5 | H23A—C23—H23C | 109.5 |
H6A—C6—H6B | 109.5 | H23B—C23—H23C | 109.5 |
C5—C6—H6C | 109.5 | C21—C24—H24A | 109.5 |
H6A—C6—H6C | 109.5 | C21—C24—H24B | 109.5 |
H6B—C6—H6C | 109.5 | H24A—C24—H24B | 109.5 |
C5—C7—H7A | 109.5 | C21—C24—H24C | 109.5 |
C5—C7—H7B | 109.5 | H24A—C24—H24C | 109.5 |
H7A—C7—H7B | 109.5 | H24B—C24—H24C | 109.5 |
C5—C7—H7C | 109.5 | N1—C25—C26 | 106.94 (17) |
H7A—C7—H7C | 109.5 | N1—C25—H25A | 110.3 |
H7B—C7—H7C | 109.5 | C26—C25—H25A | 110.3 |
C5—C8—H8A | 109.5 | N1—C25—H25B | 110.3 |
C5—C8—H8B | 109.5 | C26—C25—H25B | 110.3 |
H8A—C8—H8B | 109.5 | H25A—C25—H25B | 108.6 |
C5—C8—H8C | 109.5 | C27—C26—C25 | 105.53 (17) |
H8A—C8—H8C | 109.5 | C27—C26—H26A | 110.6 |
H8B—C8—H8C | 109.5 | C25—C26—H26A | 110.6 |
O3—C9—C11A | 108.8 (4) | C27—C26—H26B | 110.6 |
O3—C9—C10A | 113.2 (5) | C25—C26—H26B | 110.6 |
C11A—C9—C10A | 116.8 (8) | H26A—C26—H26B | 108.8 |
O3—C9—C12 | 108.4 (2) | C28—C27—C26 | 103.90 (17) |
C11A—C9—C12 | 70.7 (6) | C28—C27—H27A | 111 |
C10A—C9—C12 | 130.9 (6) | C26—C27—H27A | 111 |
O3—C9—C10 | 113.7 (3) | C28—C27—H27B | 111 |
C11A—C9—C10 | 133.4 (5) | C26—C27—H27B | 111 |
C12—C9—C10 | 111.4 (3) | H27A—C27—H27B | 109 |
O3—C9—C11 | 105.6 (2) | N1—C28—C27 | 104.88 (16) |
C10A—C9—C11 | 83.3 (7) | N1—C28—H28A | 110.8 |
C12—C9—C11 | 109.6 (3) | C27—C28—H28A | 110.8 |
C10—C9—C11 | 107.9 (3) | N1—C28—H28B | 110.8 |
O3—C9—C12A | 99.1 (3) | C27—C28—H28B | 110.8 |
C11A—C9—C12A | 109.5 (7) | H28A—C28—H28B | 108.8 |
C10A—C9—C12A | 108.1 (7) | N2—C29—C30 | 105.85 (17) |
C10—C9—C12A | 82.2 (4) | N2—C29—H29A | 110.6 |
C11—C9—C12A | 146.0 (4) | C30—C29—H29A | 110.6 |
C9—C10—H10A | 109.5 | N2—C29—H29B | 110.6 |
C9—C10—H10B | 109.5 | C30—C29—H29B | 110.6 |
C9—C10—H10C | 109.5 | H29A—C29—H29B | 108.7 |
C9—C11—H11A | 109.5 | C31—C30—C29 | 105.02 (18) |
C9—C11—H11B | 109.5 | C31—C30—H30A | 110.7 |
C9—C11—H11C | 109.5 | C29—C30—H30A | 110.7 |
C9—C12—H12A | 109.5 | C31—C30—H30B | 110.7 |
C9—C12—H12B | 109.5 | C29—C30—H30B | 110.7 |
C9—C12—H12C | 109.5 | H30A—C30—H30B | 108.8 |
C9—C10A—H10D | 109.5 | C32—C31—C30 | 105.03 (17) |
C9—C10A—H10E | 109.5 | C32—C31—H31A | 110.7 |
H10D—C10A—H10E | 109.5 | C30—C31—H31A | 110.7 |
C9—C10A—H10F | 109.5 | C32—C31—H31B | 110.7 |
H10D—C10A—H10F | 109.5 | C30—C31—H31B | 110.7 |
H10E—C10A—H10F | 109.5 | H31A—C31—H31B | 108.8 |
C9—C11A—H11D | 109.5 | N2—C32—C31 | 105.08 (17) |
C9—C11A—H11E | 109.5 | N2—C32—H32A | 110.7 |
H11D—C11A—H11E | 109.5 | C31—C32—H32A | 110.7 |
C9—C11A—H11F | 109.5 | N2—C32—H32B | 110.7 |
H11D—C11A—H11F | 109.5 | C31—C32—H32B | 110.7 |
H11E—C11A—H11F | 109.5 | H32A—C32—H32B | 108.8 |
C9—C12A—H12D | 109.5 | C28—N1—C25 | 104.57 (15) |
C9—C12A—H12E | 109.5 | C28—N1—Co1 | 111.51 (12) |
H12D—C12A—H12E | 109.5 | C25—N1—Co1 | 119.57 (12) |
C9—C12A—H12F | 109.5 | C28—N1—H1 | 106.8 |
H12D—C12A—H12F | 109.5 | C25—N1—H1 | 106.8 |
H12E—C12A—H12F | 109.5 | Co1—N1—H1 | 106.8 |
O4—C13—C16 | 112.36 (17) | C32—N2—C29 | 103.37 (15) |
O4—C13—C14 | 104.95 (19) | C32—N2—Co1 | 120.87 (12) |
C16—C13—C14 | 109.98 (19) | C29—N2—Co1 | 113.88 (12) |
O4—C13—C15 | 107.82 (17) | C32—N2—H2 | 105.9 |
C16—C13—C15 | 110.0 (2) | C29—N2—H2 | 105.9 |
C14—C13—C15 | 111.7 (2) | Co1—N2—H2 | 105.9 |
C13—C14—H14A | 109.5 | C1—O1—Si1 | 135.21 (13) |
C13—C14—H14B | 109.5 | C5—O2—Si1 | 131.36 (12) |
H14A—C14—H14B | 109.5 | C9—O3—Si1 | 130.89 (12) |
C13—C14—H14C | 109.5 | C13—O4—Si2 | 136.01 (13) |
H14A—C14—H14C | 109.5 | C17—O5—Si2 | 130.43 (12) |
H14B—C14—H14C | 109.5 | C21—O6—Si2 | 133.60 (13) |
C13—C15—H15A | 109.5 | O1—Si1—O2 | 105.98 (7) |
C13—C15—H15B | 109.5 | O1—Si1—O3 | 110.57 (8) |
H15A—C15—H15B | 109.5 | O2—Si1—O3 | 103.97 (7) |
C13—C15—H15C | 109.5 | O1—Si1—S1 | 112.97 (6) |
H15A—C15—H15C | 109.5 | O2—Si1—S1 | 114.67 (5) |
H15B—C15—H15C | 109.5 | O3—Si1—S1 | 108.31 (5) |
C13—C16—H16A | 109.5 | O4—Si2—O6 | 105.97 (8) |
C13—C16—H16B | 109.5 | O4—Si2—O5 | 110.00 (7) |
H16A—C16—H16B | 109.5 | O6—Si2—O5 | 103.68 (7) |
C13—C16—H16C | 109.5 | O4—Si2—S2 | 113.07 (6) |
H16A—C16—H16C | 109.5 | O6—Si2—S2 | 113.68 (6) |
H16B—C16—H16C | 109.5 | O5—Si2—S2 | 109.97 (5) |
O5—C17—C18 | 108.00 (16) | Si1—S1—Co1 | 105.00 (2) |
O5—C17—C20 | 112.34 (16) | Si2—S2—Co1 | 107.69 (2) |
C18—C17—C20 | 110.15 (19) | N2—Co1—N1 | 108.69 (6) |
O5—C17—C19 | 105.70 (16) | N2—Co1—S1 | 117.68 (5) |
C18—C17—C19 | 110.09 (18) | N1—Co1—S1 | 103.93 (5) |
C20—C17—C19 | 110.44 (19) | N2—Co1—S2 | 105.83 (5) |
C17—C18—H18A | 109.5 | N1—Co1—S2 | 111.55 (5) |
C17—C18—H18B | 109.5 | S1—Co1—S2 | 109.257 (19) |
H18A—C18—H18B | 109.5 |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1···O3 | 0.93 | 2.22 | 3.033 (2) | 145 |
N2—H2···O5 | 0.93 | 2.13 | 2.964 (2) | 150 |