Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805033726/rz6124sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805033726/rz6124Isup2.hkl |
CCDC reference: 289876
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
C29H39N3O4S4 | Z = 2 |
Mr = 621.87 | F(000) = 660 |
Triclinic, P1 | Dx = 1.306 Mg m−3 |
Hall symbol: -P 1 | Melting point: 133 K |
a = 11.446 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 12.166 (2) Å | Cell parameters from 8357 reflections |
c = 12.584 (2) Å | θ = 2.3–28.2° |
α = 92.881 (3)° | µ = 0.34 mm−1 |
β = 112.681 (3)° | T = 97 K |
γ = 99.595 (3)° | Block, colorless |
V = 1581.5 (5) Å3 | 0.47 × 0.33 × 0.31 mm |
Bruker APEX CCD area-detector diffractometer | 6174 independent reflections |
Radiation source: fine-focus sealed tube | 5852 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.023 |
ω scans | θmax = 26.0°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2002) | h = −14→14 |
Tmin = 0.857, Tmax = 0.902 | k = −14→14 |
17215 measured reflections | l = −15→15 |
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)] = 0.044 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.122 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.07P)2 + 1.42P] where P = (Fo2 + 2Fc2)/3 |
6174 reflections | (Δ/σ)max = 0.001 |
361 parameters | Δρmax = 0.87 e Å−3 |
0 restraints | Δρmin = −0.49 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 | ||
S1 | 0.75533 (5) | 0.33871 (4) | 1.01094 (4) | 0.02591 (13) | |
S2 | 0.67767 (4) | 0.83010 (4) | 0.75225 (4) | 0.02516 (13) | |
S3 | 0.35658 (5) | 0.07589 (5) | 0.71799 (5) | 0.03773 (15) | |
S4 | 0.25374 (5) | 0.70166 (5) | 0.40892 (4) | 0.03546 (15) | |
O1 | 0.83288 (14) | 0.44693 (12) | 1.06528 (12) | 0.0321 (3) | |
O2 | 0.70896 (14) | 0.26431 (12) | 1.07715 (13) | 0.0329 (3) | |
O3 | 0.73572 (14) | 0.83224 (12) | 0.87597 (12) | 0.0331 (3) | |
O4 | 0.60220 (14) | 0.91117 (12) | 0.70178 (13) | 0.0327 (3) | |
N1 | 0.40474 (16) | 0.43917 (13) | 0.62605 (14) | 0.0254 (3) | |
N2 | 0.62683 (16) | 0.35930 (14) | 0.90318 (15) | 0.0274 (3) | |
N3 | 0.58348 (15) | 0.70575 (13) | 0.69758 (13) | 0.0239 (3) | |
C1 | 0.43375 (18) | 0.49436 (15) | 0.73140 (16) | 0.0222 (4) | |
C2 | 0.33813 (19) | 0.51382 (17) | 0.76842 (17) | 0.0273 (4) | |
H2 | 0.3611 | 0.5525 | 0.8434 | 0.033* | |
C3 | 0.2091 (2) | 0.47631 (18) | 0.69504 (19) | 0.0317 (4) | |
H3 | 0.1426 | 0.4883 | 0.7191 | 0.038* | |
C4 | 0.1788 (2) | 0.42086 (18) | 0.58567 (19) | 0.0339 (4) | |
H4 | 0.0914 | 0.3950 | 0.5328 | 0.041* | |
C5 | 0.2798 (2) | 0.40439 (17) | 0.55603 (18) | 0.0307 (4) | |
H5 | 0.2591 | 0.3661 | 0.4814 | 0.037* | |
C6 | 0.57781 (17) | 0.53480 (15) | 0.80568 (15) | 0.0224 (4) | |
C7 | 0.60514 (19) | 0.60056 (16) | 0.92228 (16) | 0.0267 (4) | |
H7A | 0.5686 | 0.5526 | 0.9667 | 0.040* | |
H7B | 0.5656 | 0.6668 | 0.9089 | 0.040* | |
H7C | 0.6988 | 0.6244 | 0.9659 | 0.040* | |
C8 | 0.64954 (19) | 0.43523 (16) | 0.82283 (17) | 0.0272 (4) | |
H8A | 0.6229 | 0.3908 | 0.7463 | 0.033* | |
H8B | 0.7435 | 0.4660 | 0.8518 | 0.033* | |
C9 | 0.84951 (18) | 0.27029 (16) | 0.95628 (16) | 0.0244 (4) | |
C10 | 0.93981 (18) | 0.33397 (16) | 0.92324 (17) | 0.0272 (4) | |
H10 | 0.9493 | 0.4134 | 0.9279 | 0.033* | |
C11 | 1.01582 (19) | 0.28030 (17) | 0.88342 (17) | 0.0294 (4) | |
H11 | 1.0767 | 0.3236 | 0.8599 | 0.035* | |
C12 | 1.00456 (19) | 0.16445 (17) | 0.87736 (16) | 0.0283 (4) | |
C13 | 0.91367 (19) | 0.10233 (16) | 0.91144 (16) | 0.0276 (4) | |
H13 | 0.9051 | 0.0231 | 0.9080 | 0.033* | |
C14 | 0.83566 (18) | 0.15434 (16) | 0.95023 (16) | 0.0257 (4) | |
H14 | 0.7736 | 0.1111 | 0.9724 | 0.031* | |
C15 | 1.0890 (2) | 0.1070 (2) | 0.8358 (2) | 0.0389 (5) | |
H15A | 1.1619 | 0.0926 | 0.9028 | 0.058* | |
H15B | 1.1217 | 0.1555 | 0.7893 | 0.058* | |
H15C | 1.0383 | 0.0357 | 0.7882 | 0.058* | |
C16 | 0.50846 (19) | 0.27030 (17) | 0.85919 (18) | 0.0297 (4) | |
H16A | 0.4322 | 0.3061 | 0.8310 | 0.036* | |
H16B | 0.5049 | 0.2295 | 0.9244 | 0.036* | |
C17 | 0.4994 (2) | 0.18583 (19) | 0.76170 (19) | 0.0340 (4) | |
H17A | 0.5772 | 0.1520 | 0.7879 | 0.041* | |
H17B | 0.4972 | 0.2251 | 0.6942 | 0.041* | |
C18 | 0.4059 (3) | −0.0071 (2) | 0.8363 (2) | 0.0456 (6) | |
H18A | 0.4857 | −0.0309 | 0.8424 | 0.068* | |
H18B | 0.3377 | −0.0734 | 0.8220 | 0.068* | |
H18C | 0.4212 | 0.0380 | 0.9089 | 0.068* | |
C19 | 0.64090 (18) | 0.60788 (15) | 0.73732 (16) | 0.0233 (4) | |
H19A | 0.7338 | 0.6348 | 0.7872 | 0.028* | |
H19B | 0.6349 | 0.5600 | 0.6687 | 0.028* | |
C20 | 0.80224 (18) | 0.83753 (15) | 0.70159 (16) | 0.0241 (4) | |
C21 | 0.91252 (18) | 0.79675 (17) | 0.76479 (17) | 0.0285 (4) | |
H21 | 0.9239 | 0.7711 | 0.8375 | 0.034* | |
C22 | 1.00546 (19) | 0.79425 (17) | 0.71972 (19) | 0.0318 (4) | |
H22 | 1.0804 | 0.7658 | 0.7619 | 0.038* | |
C23 | 0.99098 (19) | 0.83252 (17) | 0.61406 (18) | 0.0303 (4) | |
C24 | 0.8815 (2) | 0.87490 (17) | 0.55403 (17) | 0.0303 (4) | |
H24 | 0.8715 | 0.9025 | 0.4824 | 0.036* | |
C25 | 0.78677 (19) | 0.87773 (16) | 0.59645 (17) | 0.0266 (4) | |
H25 | 0.7123 | 0.9067 | 0.5543 | 0.032* | |
C26 | 1.0915 (2) | 0.8277 (2) | 0.5651 (2) | 0.0420 (5) | |
H26A | 1.0495 | 0.8141 | 0.4802 | 0.063* | |
H26B | 1.1364 | 0.7666 | 0.5944 | 0.063* | |
H26C | 1.1541 | 0.8992 | 0.5890 | 0.063* | |
C27 | 0.49354 (18) | 0.69485 (16) | 0.57297 (16) | 0.0260 (4) | |
H27A | 0.4878 | 0.6201 | 0.5341 | 0.031* | |
H27B | 0.5283 | 0.7527 | 0.5343 | 0.031* | |
C28 | 0.35967 (19) | 0.70854 (17) | 0.55996 (17) | 0.0283 (4) | |
H28A | 0.3658 | 0.7818 | 0.6018 | 0.034* | |
H28B | 0.3230 | 0.6485 | 0.5952 | 0.034* | |
C29 | 0.2931 (3) | 0.8470 (2) | 0.3908 (2) | 0.0464 (6) | |
H29A | 0.2672 | 0.8936 | 0.4404 | 0.070* | |
H29B | 0.2470 | 0.8573 | 0.3094 | 0.070* | |
H29C | 0.3864 | 0.8693 | 0.4127 | 0.070* |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.0294 (2) | 0.0268 (2) | 0.0245 (2) | 0.00960 (19) | 0.01206 (19) | 0.00514 (18) |
S2 | 0.0270 (2) | 0.0240 (2) | 0.0257 (2) | 0.00298 (18) | 0.01282 (19) | 0.00307 (17) |
S3 | 0.0319 (3) | 0.0394 (3) | 0.0324 (3) | 0.0003 (2) | 0.0055 (2) | 0.0036 (2) |
S4 | 0.0343 (3) | 0.0437 (3) | 0.0240 (3) | 0.0137 (2) | 0.0053 (2) | −0.0002 (2) |
O1 | 0.0350 (8) | 0.0320 (8) | 0.0313 (7) | 0.0074 (6) | 0.0154 (6) | 0.0018 (6) |
O2 | 0.0361 (8) | 0.0360 (8) | 0.0323 (7) | 0.0099 (6) | 0.0181 (6) | 0.0090 (6) |
O3 | 0.0388 (8) | 0.0341 (8) | 0.0258 (7) | −0.0005 (6) | 0.0157 (6) | −0.0002 (6) |
O4 | 0.0348 (8) | 0.0270 (7) | 0.0431 (8) | 0.0095 (6) | 0.0212 (7) | 0.0073 (6) |
N1 | 0.0288 (8) | 0.0232 (8) | 0.0264 (8) | 0.0032 (6) | 0.0144 (7) | 0.0006 (6) |
N2 | 0.0257 (8) | 0.0277 (8) | 0.0313 (9) | 0.0067 (6) | 0.0129 (7) | 0.0100 (7) |
N3 | 0.0238 (8) | 0.0246 (8) | 0.0220 (8) | 0.0027 (6) | 0.0084 (6) | 0.0051 (6) |
C1 | 0.0262 (9) | 0.0202 (8) | 0.0232 (9) | 0.0053 (7) | 0.0128 (7) | 0.0051 (7) |
C2 | 0.0305 (10) | 0.0303 (10) | 0.0258 (9) | 0.0074 (8) | 0.0158 (8) | 0.0046 (7) |
C3 | 0.0291 (10) | 0.0367 (11) | 0.0360 (11) | 0.0074 (8) | 0.0197 (9) | 0.0054 (8) |
C4 | 0.0253 (10) | 0.0351 (11) | 0.0373 (11) | −0.0005 (8) | 0.0115 (9) | −0.0020 (9) |
C5 | 0.0318 (10) | 0.0294 (10) | 0.0290 (10) | 0.0006 (8) | 0.0133 (8) | −0.0036 (8) |
C6 | 0.0246 (9) | 0.0243 (9) | 0.0209 (8) | 0.0051 (7) | 0.0115 (7) | 0.0053 (7) |
C7 | 0.0316 (10) | 0.0287 (10) | 0.0210 (9) | 0.0048 (8) | 0.0123 (8) | 0.0043 (7) |
C8 | 0.0284 (9) | 0.0293 (10) | 0.0285 (10) | 0.0097 (8) | 0.0142 (8) | 0.0090 (8) |
C9 | 0.0231 (9) | 0.0277 (9) | 0.0202 (8) | 0.0080 (7) | 0.0055 (7) | 0.0015 (7) |
C10 | 0.0270 (9) | 0.0233 (9) | 0.0281 (9) | 0.0053 (7) | 0.0077 (8) | 0.0015 (7) |
C11 | 0.0246 (9) | 0.0315 (10) | 0.0302 (10) | 0.0040 (8) | 0.0100 (8) | 0.0015 (8) |
C12 | 0.0261 (9) | 0.0317 (10) | 0.0231 (9) | 0.0079 (8) | 0.0053 (7) | −0.0032 (7) |
C13 | 0.0294 (10) | 0.0229 (9) | 0.0238 (9) | 0.0058 (7) | 0.0038 (8) | −0.0007 (7) |
C14 | 0.0235 (9) | 0.0264 (9) | 0.0227 (9) | 0.0037 (7) | 0.0050 (7) | 0.0026 (7) |
C15 | 0.0402 (12) | 0.0397 (12) | 0.0409 (12) | 0.0136 (10) | 0.0192 (10) | −0.0026 (9) |
C16 | 0.0277 (10) | 0.0324 (10) | 0.0315 (10) | 0.0054 (8) | 0.0142 (8) | 0.0070 (8) |
C17 | 0.0327 (11) | 0.0383 (11) | 0.0313 (10) | 0.0042 (9) | 0.0143 (9) | 0.0047 (9) |
C18 | 0.0557 (15) | 0.0397 (13) | 0.0384 (12) | 0.0041 (11) | 0.0173 (11) | 0.0091 (10) |
C19 | 0.0240 (9) | 0.0249 (9) | 0.0242 (9) | 0.0054 (7) | 0.0127 (7) | 0.0055 (7) |
C20 | 0.0238 (9) | 0.0228 (9) | 0.0242 (9) | 0.0011 (7) | 0.0096 (7) | 0.0018 (7) |
C21 | 0.0245 (9) | 0.0294 (10) | 0.0274 (9) | 0.0015 (7) | 0.0072 (8) | 0.0050 (8) |
C22 | 0.0225 (9) | 0.0316 (10) | 0.0367 (11) | 0.0041 (8) | 0.0075 (8) | 0.0030 (8) |
C23 | 0.0272 (10) | 0.0275 (10) | 0.0339 (10) | −0.0028 (8) | 0.0140 (8) | −0.0047 (8) |
C24 | 0.0326 (10) | 0.0313 (10) | 0.0256 (9) | −0.0007 (8) | 0.0131 (8) | 0.0032 (8) |
C25 | 0.0267 (9) | 0.0241 (9) | 0.0265 (9) | 0.0028 (7) | 0.0088 (8) | 0.0048 (7) |
C26 | 0.0330 (11) | 0.0451 (13) | 0.0505 (14) | −0.0011 (9) | 0.0242 (10) | −0.0033 (10) |
C27 | 0.0290 (10) | 0.0288 (10) | 0.0218 (9) | 0.0056 (7) | 0.0118 (8) | 0.0036 (7) |
C28 | 0.0296 (10) | 0.0328 (10) | 0.0234 (9) | 0.0079 (8) | 0.0105 (8) | 0.0063 (8) |
C29 | 0.0579 (15) | 0.0559 (15) | 0.0417 (13) | 0.0283 (12) | 0.0281 (12) | 0.0263 (11) |
S1—O1 | 1.4286 (16) | C12—C13 | 1.397 (3) |
S1—O2 | 1.4325 (15) | C12—C15 | 1.508 (3) |
S1—N2 | 1.6381 (17) | C13—C14 | 1.389 (3) |
S1—C9 | 1.7724 (19) | C13—H13 | 0.9500 |
S2—O4 | 1.4305 (15) | C14—H14 | 0.9500 |
S2—O3 | 1.4347 (15) | C15—H15A | 0.9801 |
S2—N3 | 1.6443 (16) | C15—H15B | 0.9799 |
S2—C20 | 1.7638 (19) | C15—H15C | 0.9800 |
S3—C18 | 1.802 (2) | C16—C17 | 1.520 (3) |
S3—C17 | 1.808 (2) | C16—H16A | 0.9900 |
S4—C29 | 1.799 (3) | C16—H16B | 0.9900 |
S4—C28 | 1.806 (2) | C17—H17A | 0.9900 |
N1—C5 | 1.337 (3) | C17—H17B | 0.9900 |
N1—C1 | 1.347 (2) | C18—H18A | 0.9800 |
N2—C8 | 1.470 (2) | C18—H18B | 0.9800 |
N2—C16 | 1.479 (3) | C18—H18C | 0.9800 |
N3—C19 | 1.472 (2) | C19—H19A | 0.9900 |
N3—C27 | 1.492 (2) | C19—H19B | 0.9900 |
C1—C2 | 1.393 (3) | C20—C25 | 1.391 (3) |
C1—C6 | 1.526 (3) | C20—C21 | 1.395 (3) |
C2—C3 | 1.387 (3) | C21—C22 | 1.389 (3) |
C2—H2 | 0.9500 | C21—H21 | 0.9500 |
C3—C4 | 1.389 (3) | C22—C23 | 1.389 (3) |
C3—H3 | 0.9500 | C22—H22 | 0.9500 |
C4—C5 | 1.385 (3) | C23—C24 | 1.389 (3) |
C4—H4 | 0.9500 | C23—C26 | 1.507 (3) |
C5—H5 | 0.9500 | C24—C25 | 1.385 (3) |
C6—C7 | 1.528 (2) | C24—H24 | 0.9500 |
C6—C19 | 1.547 (2) | C25—H25 | 0.9500 |
C6—C8 | 1.552 (3) | C26—H26A | 0.9800 |
C7—H7A | 0.9800 | C26—H26B | 0.9800 |
C7—H7B | 0.9799 | C26—H26C | 0.9800 |
C7—H7C | 0.9800 | C27—C28 | 1.516 (3) |
C8—H8A | 0.9900 | C27—H27A | 0.9900 |
C8—H8B | 0.9900 | C27—H27B | 0.9900 |
C9—C14 | 1.388 (3) | C28—H28A | 0.9900 |
C9—C10 | 1.392 (3) | C28—H28B | 0.9900 |
C10—C11 | 1.388 (3) | C29—H29A | 0.9800 |
C10—H10 | 0.9500 | C29—H29B | 0.9800 |
C11—C12 | 1.389 (3) | C29—H29C | 0.9800 |
C11—H11 | 0.9500 | ||
O1—S1—O2 | 119.64 (9) | C12—C15—H15A | 109.5 |
O1—S1—N2 | 107.00 (9) | C12—C15—H15B | 109.5 |
O2—S1—N2 | 106.15 (9) | H15A—C15—H15B | 109.5 |
O1—S1—C9 | 105.99 (9) | C12—C15—H15C | 109.5 |
O2—S1—C9 | 108.04 (9) | H15A—C15—H15C | 109.5 |
N2—S1—C9 | 109.83 (9) | H15B—C15—H15C | 109.5 |
O4—S2—O3 | 120.37 (9) | N2—C16—C17 | 114.24 (16) |
O4—S2—N3 | 106.59 (9) | N2—C16—H16A | 108.7 |
O3—S2—N3 | 107.56 (8) | C17—C16—H16A | 108.7 |
O4—S2—C20 | 108.19 (9) | N2—C16—H16B | 108.7 |
O3—S2—C20 | 107.43 (9) | C17—C16—H16B | 108.7 |
N3—S2—C20 | 105.84 (8) | H16A—C16—H16B | 107.6 |
C18—S3—C17 | 100.42 (11) | C16—C17—S3 | 111.55 (14) |
C29—S4—C28 | 98.76 (11) | C16—C17—H17A | 109.3 |
C5—N1—C1 | 117.85 (16) | S3—C17—H17A | 109.3 |
C8—N2—C16 | 118.57 (16) | C16—C17—H17B | 109.3 |
C8—N2—S1 | 116.49 (13) | S3—C17—H17B | 109.3 |
C16—N2—S1 | 118.99 (13) | H17A—C17—H17B | 108.0 |
C19—N3—C27 | 116.72 (15) | S3—C18—H18A | 109.5 |
C19—N3—S2 | 116.48 (12) | S3—C18—H18B | 109.5 |
C27—N3—S2 | 115.53 (12) | H18A—C18—H18B | 109.5 |
N1—C1—C2 | 121.88 (17) | S3—C18—H18C | 109.5 |
N1—C1—C6 | 115.28 (15) | H18A—C18—H18C | 109.5 |
C2—C1—C6 | 122.84 (17) | H18B—C18—H18C | 109.5 |
C3—C2—C1 | 119.49 (18) | N3—C19—C6 | 115.02 (15) |
C3—C2—H2 | 120.3 | N3—C19—H19A | 108.5 |
C1—C2—H2 | 120.3 | C6—C19—H19A | 108.5 |
C2—C3—C4 | 118.77 (18) | N3—C19—H19B | 108.5 |
C2—C3—H3 | 120.6 | C6—C19—H19B | 108.5 |
C4—C3—H3 | 120.6 | H19A—C19—H19B | 107.5 |
C5—C4—C3 | 118.01 (19) | C25—C20—C21 | 120.69 (18) |
C5—C4—H4 | 121.0 | C25—C20—S2 | 120.02 (15) |
C3—C4—H4 | 121.0 | C21—C20—S2 | 119.20 (15) |
N1—C5—C4 | 123.98 (19) | C22—C21—C20 | 118.96 (18) |
N1—C5—H5 | 118.0 | C22—C21—H21 | 120.5 |
C4—C5—H5 | 118.0 | C20—C21—H21 | 120.5 |
C1—C6—C7 | 113.12 (15) | C21—C22—C23 | 121.24 (19) |
C1—C6—C19 | 109.46 (14) | C21—C22—H22 | 119.4 |
C7—C6—C19 | 109.87 (15) | C23—C22—H22 | 119.4 |
C1—C6—C8 | 110.87 (15) | C22—C23—C24 | 118.63 (18) |
C7—C6—C8 | 111.04 (15) | C22—C23—C26 | 120.8 (2) |
C19—C6—C8 | 101.91 (14) | C24—C23—C26 | 120.6 (2) |
C6—C7—H7A | 109.5 | C25—C24—C23 | 121.41 (19) |
C6—C7—H7B | 109.5 | C25—C24—H24 | 119.3 |
H7A—C7—H7B | 109.5 | C23—C24—H24 | 119.3 |
C6—C7—H7C | 109.5 | C24—C25—C20 | 119.05 (18) |
H7A—C7—H7C | 109.5 | C24—C25—H25 | 120.5 |
H7B—C7—H7C | 109.5 | C20—C25—H25 | 120.5 |
N2—C8—C6 | 115.19 (15) | C23—C26—H26A | 109.5 |
N2—C8—H8A | 108.5 | C23—C26—H26B | 109.5 |
C6—C8—H8A | 108.5 | H26A—C26—H26B | 109.5 |
N2—C8—H8B | 108.5 | C23—C26—H26C | 109.5 |
C6—C8—H8B | 108.5 | H26A—C26—H26C | 109.5 |
H8A—C8—H8B | 107.5 | H26B—C26—H26C | 109.5 |
C14—C9—C10 | 120.59 (17) | N3—C27—C28 | 111.47 (15) |
C14—C9—S1 | 119.86 (15) | N3—C27—H27A | 109.3 |
C10—C9—S1 | 119.52 (15) | C28—C27—H27A | 109.3 |
C11—C10—C9 | 119.33 (18) | N3—C27—H27B | 109.3 |
C11—C10—H10 | 120.3 | C28—C27—H27B | 109.3 |
C9—C10—H10 | 120.3 | H27A—C27—H27B | 108.0 |
C10—C11—C12 | 121.21 (19) | C27—C28—S4 | 111.05 (13) |
C10—C11—H11 | 119.4 | C27—C28—H28A | 109.4 |
C12—C11—H11 | 119.4 | S4—C28—H28A | 109.4 |
C11—C12—C13 | 118.44 (18) | C27—C28—H28B | 109.4 |
C11—C12—C15 | 120.85 (19) | S4—C28—H28B | 109.4 |
C13—C12—C15 | 120.71 (19) | H28A—C28—H28B | 108.0 |
C14—C13—C12 | 121.21 (18) | S4—C29—H29A | 109.5 |
C14—C13—H13 | 119.4 | S4—C29—H29B | 109.5 |
C12—C13—H13 | 119.4 | H29A—C29—H29B | 109.5 |
C9—C14—C13 | 119.21 (18) | S4—C29—H29C | 109.5 |
C9—C14—H14 | 120.4 | H29A—C29—H29C | 109.5 |
C13—C14—H14 | 120.4 | H29B—C29—H29C | 109.5 |
O1—S1—N2—C8 | 50.28 (16) | S1—C9—C10—C11 | 178.28 (14) |
O2—S1—N2—C8 | 179.10 (14) | C9—C10—C11—C12 | −0.8 (3) |
C9—S1—N2—C8 | −64.34 (16) | C10—C11—C12—C13 | 0.6 (3) |
O1—S1—N2—C16 | −157.23 (14) | C10—C11—C12—C15 | −179.04 (19) |
O2—S1—N2—C16 | −28.40 (17) | C11—C12—C13—C14 | 0.2 (3) |
C9—S1—N2—C16 | 88.16 (16) | C15—C12—C13—C14 | 179.81 (18) |
O4—S2—N3—C19 | 180.00 (13) | C10—C9—C14—C13 | 0.4 (3) |
O3—S2—N3—C19 | −49.64 (15) | S1—C9—C14—C13 | −177.52 (14) |
C20—S2—N3—C19 | 64.97 (14) | C12—C13—C14—C9 | −0.7 (3) |
O4—S2—N3—C27 | 37.38 (15) | C8—N2—C16—C17 | 61.6 (2) |
O3—S2—N3—C27 | 167.74 (13) | S1—N2—C16—C17 | −90.32 (19) |
C20—S2—N3—C27 | −77.65 (14) | N2—C16—C17—S3 | 176.98 (14) |
C5—N1—C1—C2 | 1.0 (3) | C18—S3—C17—C16 | −75.92 (18) |
C5—N1—C1—C6 | −178.28 (17) | C27—N3—C19—C6 | −101.63 (18) |
N1—C1—C2—C3 | −0.5 (3) | S2—N3—C19—C6 | 116.19 (15) |
C6—C1—C2—C3 | 178.75 (18) | C1—C6—C19—N3 | 57.0 (2) |
C1—C2—C3—C4 | −0.5 (3) | C7—C6—C19—N3 | −67.7 (2) |
C2—C3—C4—C5 | 0.9 (3) | C8—C6—C19—N3 | 174.47 (15) |
C1—N1—C5—C4 | −0.6 (3) | O4—S2—C20—C25 | −25.02 (18) |
C3—C4—C5—N1 | −0.4 (3) | O3—S2—C20—C25 | −156.39 (15) |
N1—C1—C6—C7 | 177.87 (15) | N3—S2—C20—C25 | 88.91 (16) |
C2—C1—C6—C7 | −1.4 (2) | O4—S2—C20—C21 | 158.62 (15) |
N1—C1—C6—C19 | 55.0 (2) | O3—S2—C20—C21 | 27.25 (18) |
C2—C1—C6—C19 | −124.26 (18) | N3—S2—C20—C21 | −87.45 (17) |
N1—C1—C6—C8 | −56.6 (2) | C25—C20—C21—C22 | −1.6 (3) |
C2—C1—C6—C8 | 124.09 (18) | S2—C20—C21—C22 | 174.75 (15) |
C16—N2—C8—C6 | 82.2 (2) | C20—C21—C22—C23 | 0.7 (3) |
S1—N2—C8—C6 | −125.16 (15) | C21—C22—C23—C24 | 0.7 (3) |
C1—C6—C8—N2 | −73.7 (2) | C21—C22—C23—C26 | −179.03 (19) |
C7—C6—C8—N2 | 53.0 (2) | C22—C23—C24—C25 | −1.1 (3) |
C19—C6—C8—N2 | 169.94 (16) | C26—C23—C24—C25 | 178.58 (19) |
O1—S1—C9—C14 | 148.76 (15) | C23—C24—C25—C20 | 0.2 (3) |
O2—S1—C9—C14 | 19.39 (18) | C21—C20—C25—C24 | 1.2 (3) |
N2—S1—C9—C14 | −95.98 (16) | S2—C20—C25—C24 | −175.15 (15) |
O1—S1—C9—C10 | −29.20 (17) | C19—N3—C27—C28 | 119.73 (17) |
O2—S1—C9—C10 | −158.57 (15) | S2—N3—C27—C28 | −97.74 (17) |
N2—S1—C9—C10 | 86.06 (17) | N3—C27—C28—S4 | 177.34 (13) |
C14—C9—C10—C11 | 0.3 (3) | C29—S4—C28—C27 | −86.41 (16) |