Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805002102/rn6038sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805002102/rn6038Isup2.hkl |
CCDC reference: 264085
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.003 Å
- R factor = 0.035
- wR factor = 0.095
- Data-to-parameter ratio = 13.8
checkCIF/PLATON results
No syntax errors found No errors found in this datablock
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
C17H15NOS | Z = 4 |
Mr = 281.37 | F(000) = 592 |
Triclinic, P1 | Dx = 1.304 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.5998 (12) Å | Cell parameters from 2755 reflections |
b = 10.8872 (13) Å | θ = 2.4–24.8° |
c = 14.4903 (18) Å | µ = 0.22 mm−1 |
α = 79.303 (2)° | T = 293 K |
β = 76.243 (2)° | Prism, colorless |
γ = 80.467 (2)° | 0.52 × 0.38 × 0.19 mm |
V = 1433.7 (3) Å3 |
Bruker SMART CCD area-detector diffractometer | 5001 independent reflections |
Radiation source: fine-focus sealed tube | 3811 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.017 |
φ and ω scans | θmax = 25.0°, θmin = 1.9° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→11 |
Tmin = 0.871, Tmax = 0.959 | k = −12→12 |
7858 measured reflections | l = −10→17 |
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)] = 0.035 | H-atom parameters constrained |
wR(F2) = 0.096 | w = 1/[σ2(Fo2) + (0.042P)2 + 0.2564P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max < 0.001 |
5001 reflections | Δρmax = 0.20 e Å−3 |
362 parameters | Δρmin = −0.15 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0143 (12) |
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 | 0.68744 (5) | 0.64203 (4) | 0.36344 (4) | 0.06226 (16) | |
S2 | 0.89042 (6) | 0.78740 (5) | 0.06898 (4) | 0.06850 (17) | |
N1 | 0.49204 (15) | 0.77544 (12) | 0.28037 (10) | 0.0517 (3) | |
N2 | 1.05010 (15) | 0.66549 (13) | 0.18362 (10) | 0.0524 (4) | |
O1 | 0.81155 (14) | 0.81511 (12) | 0.42354 (10) | 0.0682 (4) | |
O2 | 0.75642 (15) | 0.60975 (13) | 0.02826 (10) | 0.0756 (4) | |
C1 | 0.5677 (2) | 0.55992 (17) | 0.32419 (17) | 0.0724 (6) | |
H1A | 0.6208 | 0.4866 | 0.2968 | 0.087* | |
H1B | 0.4916 | 0.5327 | 0.3778 | 0.087* | |
C2 | 0.5054 (2) | 0.65275 (17) | 0.24992 (16) | 0.0677 (5) | |
H2A | 0.5690 | 0.6515 | 0.1870 | 0.081* | |
H2B | 0.4116 | 0.6335 | 0.2470 | 0.081* | |
C3 | 0.59426 (17) | 0.78811 (15) | 0.32763 (12) | 0.0484 (4) | |
C4 | 0.62305 (18) | 0.89940 (16) | 0.34451 (12) | 0.0517 (4) | |
H4 | 0.5708 | 0.9737 | 0.3211 | 0.062* | |
C5 | 0.72900 (18) | 0.90732 (16) | 0.39611 (12) | 0.0508 (4) | |
C6 | 0.74243 (18) | 1.03513 (16) | 0.41560 (12) | 0.0515 (4) | |
C7 | 0.6259 (2) | 1.12843 (17) | 0.42766 (13) | 0.0580 (4) | |
H7 | 0.5357 | 1.1133 | 0.4226 | 0.070* | |
C8 | 0.6422 (2) | 1.24334 (19) | 0.44708 (15) | 0.0719 (5) | |
H8 | 0.5627 | 1.3050 | 0.4558 | 0.086* | |
C9 | 0.7742 (3) | 1.2678 (2) | 0.45363 (17) | 0.0847 (7) | |
H9 | 0.7848 | 1.3462 | 0.4659 | 0.102* | |
C10 | 0.8909 (3) | 1.1766 (2) | 0.44216 (18) | 0.0889 (7) | |
H10 | 0.9809 | 1.1931 | 0.4466 | 0.107* | |
C11 | 0.8753 (2) | 1.0603 (2) | 0.42404 (15) | 0.0714 (6) | |
H11 | 0.9547 | 0.9982 | 0.4174 | 0.086* | |
C12 | 0.40616 (17) | 0.88070 (15) | 0.23832 (12) | 0.0470 (4) | |
C13 | 0.41610 (19) | 0.90281 (17) | 0.14032 (13) | 0.0568 (4) | |
H13 | 0.4788 | 0.8491 | 0.1016 | 0.068* | |
C14 | 0.3329 (2) | 1.00477 (19) | 0.09988 (14) | 0.0660 (5) | |
H14 | 0.3391 | 1.0190 | 0.0338 | 0.079* | |
C15 | 0.2413 (2) | 1.08516 (19) | 0.15617 (15) | 0.0673 (5) | |
H15 | 0.1868 | 1.1548 | 0.1284 | 0.081* | |
C16 | 0.2305 (2) | 1.06232 (18) | 0.25365 (15) | 0.0653 (5) | |
H16 | 0.1680 | 1.1165 | 0.2921 | 0.078* | |
C17 | 0.31150 (19) | 0.95961 (16) | 0.29539 (13) | 0.0561 (4) | |
H17 | 0.3022 | 0.9438 | 0.3617 | 0.067* | |
C18 | 1.0140 (3) | 0.87149 (19) | 0.10189 (17) | 0.0814 (6) | |
H18A | 1.1009 | 0.8776 | 0.0517 | 0.098* | |
H18B | 0.9691 | 0.9559 | 0.1121 | 0.098* | |
C19 | 1.0491 (2) | 0.79721 (17) | 0.19230 (15) | 0.0685 (5) | |
H19A | 1.1429 | 0.8116 | 0.1993 | 0.082* | |
H19B | 0.9767 | 0.8203 | 0.2476 | 0.082* | |
C20 | 0.95612 (18) | 0.64621 (16) | 0.13268 (12) | 0.0510 (4) | |
C21 | 0.91298 (19) | 0.53291 (17) | 0.13291 (12) | 0.0564 (4) | |
H21 | 0.9527 | 0.4615 | 0.1687 | 0.068* | |
C22 | 0.80977 (19) | 0.51977 (18) | 0.08067 (13) | 0.0579 (4) | |
C23 | 0.75626 (19) | 0.39420 (18) | 0.09455 (12) | 0.0572 (5) | |
C24 | 0.8103 (2) | 0.2865 (2) | 0.14824 (15) | 0.0732 (6) | |
H24 | 0.8877 | 0.2886 | 0.1759 | 0.088* | |
C25 | 0.7511 (3) | 0.1761 (2) | 0.16148 (17) | 0.0862 (7) | |
H25 | 0.7884 | 0.1042 | 0.1981 | 0.103* | |
C26 | 0.6372 (3) | 0.1719 (3) | 0.12072 (17) | 0.0885 (7) | |
H26 | 0.5970 | 0.0973 | 0.1298 | 0.106* | |
C27 | 0.5829 (3) | 0.2769 (3) | 0.06700 (17) | 0.0889 (7) | |
H27 | 0.5058 | 0.2743 | 0.0392 | 0.107* | |
C28 | 0.6422 (2) | 0.3870 (2) | 0.05380 (15) | 0.0752 (6) | |
H28 | 0.6048 | 0.4581 | 0.0166 | 0.090* | |
C29 | 1.11743 (17) | 0.56708 (15) | 0.24458 (11) | 0.0470 (4) | |
C30 | 1.09247 (18) | 0.57068 (17) | 0.34153 (12) | 0.0564 (4) | |
H30 | 1.0306 | 0.6364 | 0.3680 | 0.068* | |
C31 | 1.1603 (2) | 0.47559 (19) | 0.39923 (13) | 0.0642 (5) | |
H31 | 1.1432 | 0.4774 | 0.4649 | 0.077* | |
C32 | 1.2520 (2) | 0.37908 (18) | 0.36106 (15) | 0.0654 (5) | |
H32 | 1.2966 | 0.3153 | 0.4006 | 0.078* | |
C33 | 1.2780 (2) | 0.37655 (18) | 0.26433 (15) | 0.0656 (5) | |
H33 | 1.3415 | 0.3115 | 0.2380 | 0.079* | |
C34 | 1.2105 (2) | 0.47022 (17) | 0.20566 (13) | 0.0579 (5) | |
H34 | 1.2277 | 0.4679 | 0.1400 | 0.069* |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.0589 (3) | 0.0521 (3) | 0.0747 (3) | 0.0012 (2) | −0.0234 (2) | −0.0024 (2) |
S2 | 0.0714 (3) | 0.0673 (3) | 0.0681 (3) | −0.0086 (2) | −0.0335 (3) | 0.0104 (2) |
N1 | 0.0515 (8) | 0.0455 (8) | 0.0625 (9) | −0.0052 (6) | −0.0205 (7) | −0.0098 (7) |
N2 | 0.0584 (8) | 0.0513 (8) | 0.0525 (8) | −0.0116 (7) | −0.0240 (7) | −0.0010 (6) |
O1 | 0.0675 (8) | 0.0618 (8) | 0.0819 (9) | 0.0042 (7) | −0.0378 (7) | −0.0103 (7) |
O2 | 0.0821 (9) | 0.0791 (9) | 0.0767 (9) | −0.0112 (7) | −0.0468 (8) | −0.0004 (7) |
C1 | 0.0706 (12) | 0.0485 (11) | 0.0991 (16) | −0.0053 (9) | −0.0227 (11) | −0.0095 (10) |
C2 | 0.0673 (12) | 0.0531 (11) | 0.0928 (15) | −0.0069 (9) | −0.0309 (11) | −0.0196 (10) |
C3 | 0.0441 (9) | 0.0513 (10) | 0.0491 (9) | −0.0063 (7) | −0.0124 (7) | −0.0024 (8) |
C4 | 0.0528 (10) | 0.0483 (9) | 0.0566 (10) | −0.0070 (8) | −0.0211 (8) | −0.0021 (8) |
C5 | 0.0485 (9) | 0.0561 (10) | 0.0487 (10) | −0.0050 (8) | −0.0154 (8) | −0.0049 (8) |
C6 | 0.0528 (10) | 0.0574 (10) | 0.0466 (9) | −0.0080 (8) | −0.0155 (8) | −0.0067 (8) |
C7 | 0.0588 (11) | 0.0589 (11) | 0.0574 (11) | −0.0081 (9) | −0.0173 (9) | −0.0047 (9) |
C8 | 0.0828 (14) | 0.0596 (12) | 0.0735 (14) | −0.0030 (10) | −0.0195 (11) | −0.0119 (10) |
C9 | 0.1057 (18) | 0.0651 (13) | 0.0926 (17) | −0.0224 (13) | −0.0245 (14) | −0.0209 (12) |
C10 | 0.0776 (15) | 0.0927 (17) | 0.114 (2) | −0.0283 (13) | −0.0310 (14) | −0.0315 (15) |
C11 | 0.0582 (11) | 0.0788 (14) | 0.0874 (15) | −0.0093 (10) | −0.0257 (11) | −0.0247 (11) |
C12 | 0.0458 (9) | 0.0483 (9) | 0.0513 (10) | −0.0128 (7) | −0.0170 (8) | −0.0043 (8) |
C13 | 0.0574 (10) | 0.0635 (11) | 0.0531 (11) | −0.0150 (9) | −0.0137 (8) | −0.0092 (9) |
C14 | 0.0729 (13) | 0.0760 (13) | 0.0543 (11) | −0.0212 (11) | −0.0264 (10) | 0.0039 (10) |
C15 | 0.0678 (12) | 0.0629 (12) | 0.0755 (14) | −0.0112 (10) | −0.0358 (11) | 0.0074 (10) |
C16 | 0.0610 (11) | 0.0589 (11) | 0.0758 (14) | 0.0019 (9) | −0.0190 (10) | −0.0125 (10) |
C17 | 0.0597 (10) | 0.0588 (11) | 0.0510 (10) | −0.0047 (9) | −0.0172 (9) | −0.0071 (8) |
C18 | 0.0921 (15) | 0.0613 (12) | 0.0953 (16) | −0.0158 (11) | −0.0416 (13) | 0.0099 (11) |
C19 | 0.0801 (13) | 0.0550 (11) | 0.0778 (13) | −0.0203 (10) | −0.0324 (11) | 0.0019 (10) |
C20 | 0.0500 (9) | 0.0614 (11) | 0.0421 (9) | −0.0079 (8) | −0.0151 (8) | −0.0019 (8) |
C21 | 0.0602 (11) | 0.0607 (11) | 0.0540 (10) | −0.0098 (9) | −0.0254 (9) | −0.0040 (8) |
C22 | 0.0576 (10) | 0.0711 (12) | 0.0501 (10) | −0.0095 (9) | −0.0196 (9) | −0.0107 (9) |
C23 | 0.0576 (10) | 0.0747 (12) | 0.0452 (10) | −0.0149 (9) | −0.0130 (8) | −0.0156 (9) |
C24 | 0.0788 (14) | 0.0743 (14) | 0.0767 (14) | −0.0178 (11) | −0.0287 (11) | −0.0147 (11) |
C25 | 0.1076 (18) | 0.0743 (14) | 0.0817 (16) | −0.0241 (13) | −0.0226 (14) | −0.0107 (12) |
C26 | 0.1062 (18) | 0.0992 (18) | 0.0709 (15) | −0.0523 (15) | −0.0027 (13) | −0.0263 (14) |
C27 | 0.0863 (16) | 0.124 (2) | 0.0721 (15) | −0.0495 (16) | −0.0197 (13) | −0.0191 (15) |
C28 | 0.0727 (13) | 0.0979 (16) | 0.0659 (13) | −0.0275 (12) | −0.0268 (11) | −0.0095 (11) |
C29 | 0.0463 (9) | 0.0524 (9) | 0.0474 (9) | −0.0140 (8) | −0.0193 (7) | −0.0016 (8) |
C30 | 0.0526 (10) | 0.0670 (11) | 0.0518 (11) | −0.0032 (9) | −0.0179 (8) | −0.0096 (9) |
C31 | 0.0648 (11) | 0.0842 (14) | 0.0461 (10) | −0.0105 (11) | −0.0214 (9) | −0.0028 (10) |
C32 | 0.0670 (12) | 0.0617 (12) | 0.0703 (13) | −0.0085 (10) | −0.0321 (10) | 0.0053 (10) |
C33 | 0.0698 (12) | 0.0549 (11) | 0.0743 (14) | −0.0013 (9) | −0.0219 (10) | −0.0128 (10) |
C34 | 0.0677 (11) | 0.0604 (11) | 0.0491 (10) | −0.0095 (9) | −0.0186 (9) | −0.0080 (9) |
S1—C3 | 1.7442 (16) | C14—H14 | 0.9300 |
S1—C1 | 1.813 (2) | C15—C16 | 1.370 (3) |
S2—C20 | 1.7441 (17) | C15—H15 | 0.9300 |
S2—C18 | 1.807 (2) | C16—C17 | 1.380 (2) |
N1—C3 | 1.360 (2) | C16—H16 | 0.9300 |
N1—C12 | 1.425 (2) | C17—H17 | 0.9300 |
N1—C2 | 1.460 (2) | C18—C19 | 1.487 (3) |
N2—C20 | 1.356 (2) | C18—H18A | 0.9700 |
N2—C29 | 1.427 (2) | C18—H18B | 0.9700 |
N2—C19 | 1.461 (2) | C19—H19A | 0.9700 |
O1—C5 | 1.2378 (19) | C19—H19B | 0.9700 |
O2—C22 | 1.241 (2) | C20—C21 | 1.364 (2) |
C1—C2 | 1.496 (3) | C21—C22 | 1.421 (2) |
C1—H1A | 0.9700 | C21—H21 | 0.9300 |
C1—H1B | 0.9700 | C22—C23 | 1.501 (3) |
C2—H2A | 0.9700 | C23—C24 | 1.378 (3) |
C2—H2B | 0.9700 | C23—C28 | 1.381 (2) |
C3—C4 | 1.363 (2) | C24—C25 | 1.376 (3) |
C4—C5 | 1.420 (2) | C24—H24 | 0.9300 |
C4—H4 | 0.9300 | C25—C26 | 1.372 (3) |
C5—C6 | 1.502 (2) | C25—H25 | 0.9300 |
C6—C7 | 1.382 (2) | C26—C27 | 1.360 (3) |
C6—C11 | 1.386 (2) | C26—H26 | 0.9300 |
C7—C8 | 1.373 (3) | C27—C28 | 1.372 (3) |
C7—H7 | 0.9300 | C27—H27 | 0.9300 |
C8—C9 | 1.366 (3) | C28—H28 | 0.9300 |
C8—H8 | 0.9300 | C29—C30 | 1.375 (2) |
C9—C10 | 1.368 (3) | C29—C34 | 1.377 (2) |
C9—H9 | 0.9300 | C30—C31 | 1.382 (2) |
C10—C11 | 1.377 (3) | C30—H30 | 0.9300 |
C10—H10 | 0.9300 | C31—C32 | 1.365 (3) |
C11—H11 | 0.9300 | C31—H31 | 0.9300 |
C12—C17 | 1.377 (2) | C32—C33 | 1.369 (3) |
C12—C13 | 1.378 (2) | C32—H32 | 0.9300 |
C13—C14 | 1.379 (2) | C33—C34 | 1.380 (2) |
C13—H13 | 0.9300 | C33—H33 | 0.9300 |
C14—C15 | 1.369 (3) | C34—H34 | 0.9300 |
C3—S1—C1 | 91.58 (8) | C17—C16—H16 | 119.7 |
C20—S2—C18 | 91.32 (8) | C12—C17—C16 | 119.68 (17) |
C3—N1—C12 | 122.70 (13) | C12—C17—H17 | 120.2 |
C3—N1—C2 | 114.95 (14) | C16—C17—H17 | 120.2 |
C12—N1—C2 | 119.87 (14) | C19—C18—S2 | 105.88 (13) |
C20—N2—C29 | 123.32 (14) | C19—C18—H18A | 110.6 |
C20—N2—C19 | 114.62 (14) | S2—C18—H18A | 110.6 |
C29—N2—C19 | 120.21 (14) | C19—C18—H18B | 110.6 |
C2—C1—S1 | 105.81 (13) | S2—C18—H18B | 110.6 |
C2—C1—H1A | 110.6 | H18A—C18—H18B | 108.7 |
S1—C1—H1A | 110.6 | N2—C19—C18 | 105.49 (16) |
C2—C1—H1B | 110.6 | N2—C19—H19A | 110.6 |
S1—C1—H1B | 110.6 | C18—C19—H19A | 110.6 |
H1A—C1—H1B | 108.7 | N2—C19—H19B | 110.6 |
N1—C2—C1 | 105.52 (16) | C18—C19—H19B | 110.6 |
N1—C2—H2A | 110.6 | H19A—C19—H19B | 108.8 |
C1—C2—H2A | 110.6 | N2—C20—C21 | 125.33 (16) |
N1—C2—H2B | 110.6 | N2—C20—S2 | 111.17 (13) |
C1—C2—H2B | 110.6 | C21—C20—S2 | 123.47 (13) |
H2A—C2—H2B | 108.8 | C20—C21—C22 | 122.58 (17) |
N1—C3—C4 | 125.31 (15) | C20—C21—H21 | 118.7 |
N1—C3—S1 | 111.09 (12) | C22—C21—H21 | 118.7 |
C4—C3—S1 | 123.60 (13) | O2—C22—C21 | 122.47 (17) |
C3—C4—C5 | 123.11 (16) | O2—C22—C23 | 118.83 (16) |
C3—C4—H4 | 118.4 | C21—C22—C23 | 118.58 (16) |
C5—C4—H4 | 118.4 | C24—C23—C28 | 117.77 (19) |
O1—C5—C4 | 123.23 (16) | C24—C23—C22 | 124.21 (16) |
O1—C5—C6 | 119.17 (15) | C28—C23—C22 | 117.97 (18) |
C4—C5—C6 | 117.59 (15) | C25—C24—C23 | 120.9 (2) |
C7—C6—C11 | 118.40 (17) | C25—C24—H24 | 119.5 |
C7—C6—C5 | 122.37 (15) | C23—C24—H24 | 119.5 |
C11—C6—C5 | 119.22 (16) | C26—C25—C24 | 120.0 (2) |
C8—C7—C6 | 120.58 (18) | C26—C25—H25 | 120.0 |
C8—C7—H7 | 119.7 | C24—C25—H25 | 120.0 |
C6—C7—H7 | 119.7 | C27—C26—C25 | 119.9 (2) |
C9—C8—C7 | 120.5 (2) | C27—C26—H26 | 120.1 |
C9—C8—H8 | 119.8 | C25—C26—H26 | 120.1 |
C7—C8—H8 | 119.8 | C26—C27—C28 | 120.0 (2) |
C8—C9—C10 | 119.8 (2) | C26—C27—H27 | 120.0 |
C8—C9—H9 | 120.1 | C28—C27—H27 | 120.0 |
C10—C9—H9 | 120.1 | C27—C28—C23 | 121.4 (2) |
C9—C10—C11 | 120.1 (2) | C27—C28—H28 | 119.3 |
C9—C10—H10 | 119.9 | C23—C28—H28 | 119.3 |
C11—C10—H10 | 119.9 | C30—C29—C34 | 120.07 (15) |
C10—C11—C6 | 120.5 (2) | C30—C29—N2 | 120.08 (16) |
C10—C11—H11 | 119.7 | C34—C29—N2 | 119.83 (15) |
C6—C11—H11 | 119.7 | C29—C30—C31 | 119.29 (17) |
C17—C12—C13 | 119.72 (16) | C29—C30—H30 | 120.4 |
C17—C12—N1 | 120.24 (15) | C31—C30—H30 | 120.4 |
C13—C12—N1 | 120.03 (16) | C32—C31—C30 | 120.84 (18) |
C12—C13—C14 | 119.87 (18) | C32—C31—H31 | 119.6 |
C12—C13—H13 | 120.1 | C30—C31—H31 | 119.6 |
C14—C13—H13 | 120.1 | C31—C32—C33 | 119.75 (18) |
C15—C14—C13 | 120.54 (18) | C31—C32—H32 | 120.1 |
C15—C14—H14 | 119.7 | C33—C32—H32 | 120.1 |
C13—C14—H14 | 119.7 | C32—C33—C34 | 120.23 (19) |
C14—C15—C16 | 119.50 (18) | C32—C33—H33 | 119.9 |
C14—C15—H15 | 120.2 | C34—C33—H33 | 119.9 |
C16—C15—H15 | 120.2 | C29—C34—C33 | 119.81 (17) |
C15—C16—C17 | 120.66 (19) | C29—C34—H34 | 120.1 |
C15—C16—H16 | 119.7 | C33—C34—H34 | 120.1 |
C3—S1—C1—C2 | 23.58 (15) | C20—S2—C18—C19 | −24.48 (17) |
C3—N1—C2—C1 | 31.8 (2) | C20—N2—C19—C18 | −32.1 (2) |
C12—N1—C2—C1 | −165.56 (15) | C29—N2—C19—C18 | 162.91 (16) |
S1—C1—C2—N1 | −33.59 (19) | S2—C18—C19—N2 | 34.5 (2) |
C12—N1—C3—C4 | 3.1 (3) | C29—N2—C20—C21 | 0.4 (3) |
C2—N1—C3—C4 | 165.15 (17) | C19—N2—C20—C21 | −164.09 (17) |
C12—N1—C3—S1 | −176.16 (12) | C29—N2—C20—S2 | 178.15 (12) |
C2—N1—C3—S1 | −14.10 (19) | C19—N2—C20—S2 | 13.65 (19) |
C1—S1—C3—N1 | −6.36 (14) | C18—S2—C20—N2 | 7.03 (15) |
C1—S1—C3—C4 | 174.38 (16) | C18—S2—C20—C21 | −175.18 (17) |
N1—C3—C4—C5 | 178.60 (16) | N2—C20—C21—C22 | 177.54 (17) |
S1—C3—C4—C5 | −2.2 (2) | S2—C20—C21—C22 | 0.1 (3) |
C3—C4—C5—O1 | 5.8 (3) | C20—C21—C22—O2 | 3.0 (3) |
C3—C4—C5—C6 | −175.76 (15) | C20—C21—C22—C23 | −172.91 (16) |
O1—C5—C6—C7 | −150.82 (17) | O2—C22—C23—C24 | 177.73 (19) |
C4—C5—C6—C7 | 30.7 (2) | C21—C22—C23—C24 | −6.2 (3) |
O1—C5—C6—C11 | 27.7 (2) | O2—C22—C23—C28 | −4.7 (3) |
C4—C5—C6—C11 | −150.83 (17) | C21—C22—C23—C28 | 171.38 (17) |
C11—C6—C7—C8 | 0.3 (3) | C28—C23—C24—C25 | −0.7 (3) |
C5—C6—C7—C8 | 178.83 (16) | C22—C23—C24—C25 | 176.90 (19) |
C6—C7—C8—C9 | 0.8 (3) | C23—C24—C25—C26 | 0.2 (3) |
C7—C8—C9—C10 | −1.0 (3) | C24—C25—C26—C27 | 0.2 (4) |
C8—C9—C10—C11 | 0.0 (4) | C25—C26—C27—C28 | −0.1 (4) |
C9—C10—C11—C6 | 1.1 (4) | C26—C27—C28—C23 | −0.4 (4) |
C7—C6—C11—C10 | −1.2 (3) | C24—C23—C28—C27 | 0.8 (3) |
C5—C6—C11—C10 | −179.82 (19) | C22—C23—C28—C27 | −177.0 (2) |
C3—N1—C12—C17 | −64.0 (2) | C20—N2—C29—C30 | −117.98 (19) |
C2—N1—C12—C17 | 134.79 (17) | C19—N2—C29—C30 | 45.7 (2) |
C3—N1—C12—C13 | 116.95 (18) | C20—N2—C29—C34 | 63.7 (2) |
C2—N1—C12—C13 | −44.3 (2) | C19—N2—C29—C34 | −132.60 (18) |
C17—C12—C13—C14 | 1.0 (2) | C34—C29—C30—C31 | −0.7 (3) |
N1—C12—C13—C14 | −179.97 (15) | N2—C29—C30—C31 | −179.03 (15) |
C12—C13—C14—C15 | 0.6 (3) | C29—C30—C31—C32 | 0.4 (3) |
C13—C14—C15—C16 | −1.3 (3) | C30—C31—C32—C33 | 0.4 (3) |
C14—C15—C16—C17 | 0.3 (3) | C31—C32—C33—C34 | −0.9 (3) |
C13—C12—C17—C16 | −1.9 (2) | C30—C29—C34—C33 | 0.3 (3) |
N1—C12—C17—C16 | 179.03 (15) | N2—C29—C34—C33 | 178.56 (15) |
C15—C16—C17—C12 | 1.3 (3) | C32—C33—C34—C29 | 0.5 (3) |