Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806038839/ez2036sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806038839/ez2036Isup2.hkl |
CCDC reference: 624213
Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.
C27H27N3O5S | F(000) = 1064 |
Mr = 505.59 | Dx = 1.344 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 3196 reflections |
a = 12.505 (2) Å | θ = 2.7–25.7° |
b = 25.713 (4) Å | µ = 0.17 mm−1 |
c = 8.1019 (14) Å | T = 294 K |
β = 106.453 (3)° | Block, yellow |
V = 2498.4 (7) Å3 | 0.36 × 0.30 × 0.20 mm |
Z = 4 |
Bruker SMART APEX CCD area-detector diffractometer | 5072 independent reflections |
Radiation source: fine-focus sealed tube | 2744 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.040 |
φ and ω scans | θmax = 26.4°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −15→14 |
Tmin = 0.921, Tmax = 0.966 | k = −27→32 |
13959 measured reflections | l = −7→10 |
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)] = 0.045 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.134 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0595P)2 + 0.3756P] where P = (Fo2 + 2Fc2)/3 |
5072 reflections | (Δ/σ)max = 0.002 |
328 parameters | Δρmax = 0.28 e Å−3 |
12 restraints | Δρmin = −0.27 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 > 2σ(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 | 0.45590 (7) | 0.16906 (3) | 0.80662 (10) | 0.0737 (3) | |
O1 | 0.5491 (2) | 0.20264 (7) | 0.8312 (3) | 0.1030 (8) | |
O2 | 0.3921 (2) | 0.17000 (9) | 0.9264 (3) | 0.1107 (9) | |
O3 | 0.36823 (14) | 0.18223 (6) | 0.6300 (2) | 0.0634 (5) | |
O4 | 0.22904 (15) | 0.16832 (6) | 0.2940 (2) | 0.0658 (5) | |
O5 | 0.19130 (13) | 0.01160 (6) | 0.5031 (2) | 0.0572 (5) | |
N1 | −0.00317 (16) | 0.05637 (7) | 0.1972 (2) | 0.0473 (5) | |
N2 | 0.08667 (15) | −0.06385 (7) | 0.4270 (2) | 0.0473 (5) | |
N3 | −0.00618 (15) | −0.07849 (7) | 0.2919 (2) | 0.0459 (5) | |
C1 | 0.5882 (3) | −0.05138 (11) | 0.7130 (4) | 0.0913 (11) | |
H1A | 0.6046 | −0.0695 | 0.8210 | 0.137* | |
H1B | 0.6526 | −0.0518 | 0.6709 | 0.137* | |
H1C | 0.5272 | −0.0682 | 0.6313 | 0.137* | |
C2 | 0.5572 (2) | 0.00379 (10) | 0.7378 (3) | 0.0581 (7) | |
C3 | 0.6287 (2) | 0.04402 (11) | 0.7408 (4) | 0.0663 (8) | |
H3 | 0.6989 | 0.0371 | 0.7281 | 0.080* | |
C4 | 0.5996 (2) | 0.09471 (10) | 0.7623 (4) | 0.0636 (7) | |
H4 | 0.6501 | 0.1215 | 0.7654 | 0.076* | |
C5 | 0.4962 (2) | 0.10541 (9) | 0.7791 (3) | 0.0512 (6) | |
C6 | 0.4227 (2) | 0.06596 (11) | 0.7720 (5) | 0.0885 (11) | |
H6 | 0.3515 | 0.0729 | 0.7808 | 0.106* | |
C7 | 0.4543 (3) | 0.01569 (11) | 0.7516 (5) | 0.0947 (12) | |
H7 | 0.4035 | −0.0111 | 0.7472 | 0.114* | |
C8 | 0.4086 (2) | 0.18687 (10) | 0.4780 (4) | 0.0619 (7) | |
H8A | 0.4330 | 0.1533 | 0.4480 | 0.074* | |
H8B | 0.4711 | 0.2108 | 0.5004 | 0.074* | |
C9 | 0.3144 (2) | 0.20671 (10) | 0.3350 (4) | 0.0630 (7) | |
H9A | 0.2857 | 0.2387 | 0.3697 | 0.076* | |
H9B | 0.3399 | 0.2140 | 0.2349 | 0.076* | |
C10 | 0.1266 (2) | 0.18246 (9) | 0.1886 (3) | 0.0505 (6) | |
C11 | 0.1047 (3) | 0.23007 (10) | 0.1050 (4) | 0.0657 (8) | |
H11 | 0.1616 | 0.2543 | 0.1162 | 0.079* | |
C12 | −0.0012 (3) | 0.24111 (10) | 0.0060 (4) | 0.0720 (8) | |
H12 | −0.0158 | 0.2729 | −0.0504 | 0.086* | |
C13 | −0.0861 (3) | 0.20587 (11) | −0.0112 (4) | 0.0696 (8) | |
H13 | −0.1582 | 0.2142 | −0.0753 | 0.083* | |
C14 | −0.0634 (2) | 0.15779 (10) | 0.0674 (3) | 0.0613 (7) | |
H14 | −0.1206 | 0.1336 | 0.0533 | 0.074* | |
C15 | 0.0433 (2) | 0.14498 (9) | 0.1671 (3) | 0.0473 (6) | |
C16 | 0.0673 (2) | 0.09326 (9) | 0.2452 (3) | 0.0456 (6) | |
H16 | 0.1339 | 0.0873 | 0.3299 | 0.055* | |
C17 | 0.01885 (18) | 0.00691 (8) | 0.2687 (3) | 0.0418 (5) | |
C18 | 0.10893 (19) | −0.01082 (9) | 0.4105 (3) | 0.0440 (6) | |
C19 | −0.04957 (18) | −0.03433 (9) | 0.2066 (3) | 0.0437 (6) | |
C20 | −0.15815 (19) | −0.03423 (10) | 0.0731 (3) | 0.0570 (7) | |
H20A | −0.1682 | −0.0667 | 0.0124 | 0.086* | |
H20B | −0.1599 | −0.0063 | −0.0063 | 0.086* | |
H20C | −0.2170 | −0.0296 | 0.1264 | 0.086* | |
C21 | −0.0749 (2) | −0.12161 (10) | 0.3209 (4) | 0.0621 (7) | |
H21A | −0.1299 | −0.1087 | 0.3725 | 0.093* | |
H21B | −0.0286 | −0.1466 | 0.3962 | 0.093* | |
H21C | −0.1114 | −0.1379 | 0.2130 | 0.093* | |
C22 | 0.16838 (19) | −0.10137 (8) | 0.5074 (3) | 0.0458 (6) | |
C23 | 0.1866 (2) | −0.14484 (10) | 0.4197 (4) | 0.0599 (7) | |
H23 | 0.1455 | −0.1500 | 0.3057 | 0.072* | |
C24 | 0.2660 (2) | −0.18078 (11) | 0.5017 (5) | 0.0741 (8) | |
H24 | 0.2772 | −0.2105 | 0.4433 | 0.089* | |
C25 | 0.3283 (3) | −0.17300 (12) | 0.6683 (5) | 0.0760 (9) | |
H25 | 0.3823 | −0.1971 | 0.7229 | 0.091* | |
C26 | 0.3104 (2) | −0.12957 (13) | 0.7534 (4) | 0.0806 (9) | |
H26 | 0.3533 | −0.1239 | 0.8661 | 0.097* | |
C27 | 0.2292 (2) | −0.09370 (10) | 0.6746 (3) | 0.0615 (7) | |
H27 | 0.2163 | −0.0647 | 0.7349 | 0.074* |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.1026 (6) | 0.0456 (4) | 0.0677 (5) | 0.0200 (4) | 0.0154 (5) | −0.0035 (3) |
O1 | 0.1225 (18) | 0.0475 (11) | 0.1099 (18) | −0.0119 (12) | −0.0143 (14) | −0.0110 (11) |
O2 | 0.174 (2) | 0.0966 (17) | 0.0765 (15) | 0.0682 (16) | 0.0594 (16) | 0.0095 (12) |
O3 | 0.0740 (12) | 0.0487 (10) | 0.0696 (12) | 0.0156 (9) | 0.0236 (10) | 0.0066 (9) |
O4 | 0.0685 (12) | 0.0356 (9) | 0.0857 (13) | −0.0081 (9) | 0.0097 (11) | 0.0118 (9) |
O5 | 0.0482 (10) | 0.0447 (10) | 0.0724 (12) | −0.0084 (8) | 0.0072 (9) | −0.0034 (9) |
N1 | 0.0505 (12) | 0.0385 (11) | 0.0562 (13) | 0.0026 (9) | 0.0204 (10) | 0.0016 (9) |
N2 | 0.0463 (12) | 0.0362 (11) | 0.0550 (12) | −0.0020 (9) | 0.0070 (10) | 0.0010 (9) |
N3 | 0.0432 (11) | 0.0363 (10) | 0.0566 (13) | −0.0062 (9) | 0.0118 (10) | −0.0036 (9) |
C1 | 0.105 (3) | 0.0519 (18) | 0.096 (2) | 0.0246 (17) | −0.004 (2) | −0.0087 (16) |
C2 | 0.0543 (17) | 0.0460 (15) | 0.0634 (17) | 0.0106 (13) | −0.0002 (13) | −0.0032 (12) |
C3 | 0.0544 (17) | 0.0659 (19) | 0.082 (2) | 0.0172 (15) | 0.0247 (15) | 0.0084 (15) |
C4 | 0.0529 (16) | 0.0493 (16) | 0.087 (2) | −0.0048 (13) | 0.0165 (15) | 0.0056 (14) |
C5 | 0.0506 (15) | 0.0431 (14) | 0.0594 (16) | 0.0038 (12) | 0.0148 (12) | −0.0024 (12) |
C6 | 0.0574 (18) | 0.0529 (19) | 0.167 (3) | 0.0072 (15) | 0.051 (2) | 0.0084 (19) |
C7 | 0.0603 (19) | 0.0443 (17) | 0.177 (4) | −0.0079 (15) | 0.028 (2) | 0.0030 (19) |
C8 | 0.0694 (18) | 0.0440 (15) | 0.0749 (19) | −0.0022 (13) | 0.0244 (16) | 0.0007 (13) |
C9 | 0.0765 (19) | 0.0395 (14) | 0.0706 (18) | −0.0127 (13) | 0.0172 (15) | 0.0049 (13) |
C10 | 0.0675 (17) | 0.0335 (13) | 0.0483 (14) | 0.0010 (12) | 0.0129 (13) | −0.0010 (10) |
C11 | 0.093 (2) | 0.0376 (14) | 0.0627 (18) | −0.0036 (14) | 0.0160 (17) | 0.0042 (12) |
C12 | 0.112 (2) | 0.0377 (15) | 0.0564 (17) | 0.0116 (17) | 0.0088 (17) | 0.0038 (13) |
C13 | 0.085 (2) | 0.0468 (16) | 0.0661 (18) | 0.0161 (15) | 0.0034 (15) | −0.0029 (14) |
C14 | 0.0697 (18) | 0.0454 (15) | 0.0646 (17) | 0.0041 (13) | 0.0123 (15) | −0.0020 (13) |
C15 | 0.0623 (16) | 0.0347 (13) | 0.0470 (14) | 0.0044 (12) | 0.0189 (12) | −0.0025 (10) |
C16 | 0.0517 (14) | 0.0399 (13) | 0.0475 (14) | 0.0019 (12) | 0.0180 (12) | 0.0005 (11) |
C17 | 0.0422 (13) | 0.0350 (12) | 0.0512 (14) | −0.0002 (10) | 0.0181 (11) | −0.0002 (10) |
C18 | 0.0429 (14) | 0.0375 (13) | 0.0549 (15) | −0.0039 (11) | 0.0193 (12) | −0.0036 (11) |
C19 | 0.0433 (13) | 0.0415 (13) | 0.0491 (14) | 0.0004 (11) | 0.0177 (11) | −0.0012 (11) |
C20 | 0.0472 (15) | 0.0560 (16) | 0.0652 (17) | −0.0024 (12) | 0.0117 (13) | −0.0028 (13) |
C21 | 0.0620 (17) | 0.0512 (15) | 0.0716 (18) | −0.0182 (13) | 0.0166 (14) | 0.0005 (13) |
C22 | 0.0459 (14) | 0.0373 (13) | 0.0550 (15) | −0.0019 (11) | 0.0155 (12) | 0.0043 (11) |
C23 | 0.0676 (17) | 0.0458 (15) | 0.0670 (17) | 0.0044 (13) | 0.0204 (14) | −0.0022 (13) |
C24 | 0.073 (2) | 0.0503 (17) | 0.104 (3) | 0.0120 (15) | 0.0328 (19) | 0.0002 (16) |
C25 | 0.069 (2) | 0.063 (2) | 0.096 (3) | 0.0226 (16) | 0.0231 (19) | 0.0211 (18) |
C26 | 0.071 (2) | 0.091 (2) | 0.070 (2) | 0.0196 (18) | 0.0039 (16) | 0.0115 (18) |
C27 | 0.0625 (17) | 0.0596 (16) | 0.0601 (18) | 0.0106 (14) | 0.0134 (14) | −0.0012 (13) |
S1—O1 | 1.418 (2) | C9—H9B | 0.9700 |
S1—O2 | 1.421 (2) | C10—C11 | 1.388 (3) |
S1—O3 | 1.5736 (19) | C10—C15 | 1.394 (3) |
S1—C5 | 1.746 (2) | C11—C12 | 1.370 (4) |
O3—C8 | 1.462 (3) | C11—H11 | 0.9300 |
O4—C10 | 1.372 (3) | C12—C13 | 1.373 (4) |
O4—C9 | 1.422 (3) | C12—H12 | 0.9300 |
O5—C18 | 1.232 (2) | C13—C14 | 1.383 (3) |
N1—C16 | 1.278 (3) | C13—H13 | 0.9300 |
N1—C17 | 1.392 (3) | C14—C15 | 1.389 (3) |
N2—N3 | 1.403 (2) | C14—H14 | 0.9300 |
N2—C18 | 1.406 (3) | C15—C16 | 1.467 (3) |
N2—C22 | 1.422 (3) | C16—H16 | 0.9300 |
N3—C19 | 1.360 (3) | C17—C19 | 1.366 (3) |
N3—C21 | 1.462 (3) | C17—C18 | 1.437 (3) |
C1—C2 | 1.499 (4) | C19—C20 | 1.477 (3) |
C1—H1A | 0.9600 | C20—H20A | 0.9600 |
C1—H1B | 0.9600 | C20—H20B | 0.9600 |
C1—H1C | 0.9600 | C20—H20C | 0.9600 |
C2—C7 | 1.358 (4) | C21—H21A | 0.9600 |
C2—C3 | 1.362 (4) | C21—H21B | 0.9600 |
C3—C4 | 1.377 (4) | C21—H21C | 0.9600 |
C3—H3 | 0.9300 | C22—C27 | 1.367 (3) |
C4—C5 | 1.365 (3) | C22—C23 | 1.378 (3) |
C4—H4 | 0.9300 | C23—C24 | 1.382 (4) |
C5—C6 | 1.359 (4) | C23—H23 | 0.9300 |
C6—C7 | 1.375 (4) | C24—C25 | 1.369 (4) |
C6—H6 | 0.9300 | C24—H24 | 0.9300 |
C7—H7 | 0.9300 | C25—C26 | 1.364 (4) |
C8—C9 | 1.489 (3) | C25—H25 | 0.9300 |
C8—H8A | 0.9700 | C26—C27 | 1.386 (4) |
C8—H8B | 0.9700 | C26—H26 | 0.9300 |
C9—H9A | 0.9700 | C27—H27 | 0.9300 |
O1—S1—O2 | 119.45 (17) | C10—C11—H11 | 120.2 |
O1—S1—O3 | 109.26 (12) | C11—C12—C13 | 121.0 (3) |
O2—S1—O3 | 103.68 (13) | C11—C12—H12 | 119.5 |
O1—S1—C5 | 109.46 (13) | C13—C12—H12 | 119.5 |
O2—S1—C5 | 109.99 (13) | C12—C13—C14 | 119.4 (3) |
O3—S1—C5 | 103.74 (11) | C12—C13—H13 | 120.3 |
C8—O3—S1 | 117.77 (16) | C14—C13—H13 | 120.3 |
C10—O4—C9 | 117.89 (18) | C13—C14—C15 | 121.2 (3) |
C16—N1—C17 | 120.9 (2) | C13—C14—H14 | 119.4 |
N3—N2—C18 | 109.16 (17) | C15—C14—H14 | 119.4 |
N3—N2—C22 | 120.28 (17) | C14—C15—C10 | 118.0 (2) |
C18—N2—C22 | 124.45 (18) | C14—C15—C16 | 120.7 (2) |
C19—N3—N2 | 107.20 (17) | C10—C15—C16 | 121.3 (2) |
C19—N3—C21 | 123.15 (19) | N1—C16—C15 | 120.2 (2) |
N2—N3—C21 | 118.17 (18) | N1—C16—H16 | 119.9 |
C2—C1—H1A | 109.5 | C15—C16—H16 | 119.9 |
C2—C1—H1B | 109.5 | C19—C17—N1 | 121.8 (2) |
H1A—C1—H1B | 109.5 | C19—C17—C18 | 108.41 (19) |
C2—C1—H1C | 109.5 | N1—C17—C18 | 129.8 (2) |
H1A—C1—H1C | 109.5 | O5—C18—N2 | 123.3 (2) |
H1B—C1—H1C | 109.5 | O5—C18—C17 | 132.0 (2) |
C7—C2—C3 | 117.4 (2) | N2—C18—C17 | 104.61 (19) |
C7—C2—C1 | 120.7 (3) | N3—C19—C17 | 110.05 (19) |
C3—C2—C1 | 121.9 (3) | N3—C19—C20 | 121.7 (2) |
C2—C3—C4 | 121.7 (3) | C17—C19—C20 | 128.2 (2) |
C2—C3—H3 | 119.2 | C19—C20—H20A | 109.5 |
C4—C3—H3 | 119.2 | C19—C20—H20B | 109.5 |
C5—C4—C3 | 119.6 (2) | H20A—C20—H20B | 109.5 |
C5—C4—H4 | 120.2 | C19—C20—H20C | 109.5 |
C3—C4—H4 | 120.2 | H20A—C20—H20C | 109.5 |
C6—C5—C4 | 119.6 (2) | H20B—C20—H20C | 109.5 |
C6—C5—S1 | 119.2 (2) | N3—C21—H21A | 109.5 |
C4—C5—S1 | 121.2 (2) | N3—C21—H21B | 109.5 |
C5—C6—C7 | 119.5 (3) | H21A—C21—H21B | 109.5 |
C5—C6—H6 | 120.2 | N3—C21—H21C | 109.5 |
C7—C6—H6 | 120.2 | H21A—C21—H21C | 109.5 |
C2—C7—C6 | 122.2 (3) | H21B—C21—H21C | 109.5 |
C2—C7—H7 | 118.9 | C27—C22—C23 | 120.1 (2) |
C6—C7—H7 | 118.9 | C27—C22—N2 | 118.8 (2) |
O3—C8—C9 | 107.3 (2) | C23—C22—N2 | 121.1 (2) |
O3—C8—H8A | 110.3 | C22—C23—C24 | 119.7 (3) |
C9—C8—H8A | 110.3 | C22—C23—H23 | 120.1 |
O3—C8—H8B | 110.3 | C24—C23—H23 | 120.1 |
C9—C8—H8B | 110.3 | C25—C24—C23 | 120.5 (3) |
H8A—C8—H8B | 108.5 | C25—C24—H24 | 119.8 |
O4—C9—C8 | 108.7 (2) | C23—C24—H24 | 119.8 |
O4—C9—H9A | 110.0 | C26—C25—C24 | 119.3 (3) |
C8—C9—H9A | 110.0 | C26—C25—H25 | 120.4 |
O4—C9—H9B | 110.0 | C24—C25—H25 | 120.4 |
C8—C9—H9B | 110.0 | C25—C26—C27 | 121.0 (3) |
H9A—C9—H9B | 108.3 | C25—C26—H26 | 119.5 |
O4—C10—C11 | 123.9 (2) | C27—C26—H26 | 119.5 |
O4—C10—C15 | 115.3 (2) | C22—C27—C26 | 119.3 (3) |
C11—C10—C15 | 120.8 (2) | C22—C27—H27 | 120.3 |
C12—C11—C10 | 119.5 (3) | C26—C27—H27 | 120.3 |
C12—C11—H11 | 120.2 | ||
O1—S1—O3—C8 | 48.7 (2) | C11—C10—C15—C14 | −3.4 (4) |
O2—S1—O3—C8 | 177.13 (18) | O4—C10—C15—C16 | −3.4 (3) |
C5—S1—O3—C8 | −67.93 (19) | C11—C10—C15—C16 | 175.8 (2) |
C18—N2—N3—C19 | −7.7 (2) | C17—N1—C16—C15 | 179.28 (19) |
C22—N2—N3—C19 | −161.4 (2) | C14—C15—C16—N1 | 13.2 (3) |
C18—N2—N3—C21 | −152.3 (2) | C10—C15—C16—N1 | −166.0 (2) |
C22—N2—N3—C21 | 54.0 (3) | C16—N1—C17—C19 | −172.9 (2) |
C7—C2—C3—C4 | 1.9 (4) | C16—N1—C17—C18 | 7.5 (4) |
C1—C2—C3—C4 | 179.5 (3) | N3—N2—C18—O5 | −173.8 (2) |
C2—C3—C4—C5 | −0.8 (4) | C22—N2—C18—O5 | −21.5 (4) |
C3—C4—C5—C6 | −0.9 (4) | N3—N2—C18—C17 | 5.3 (2) |
C3—C4—C5—S1 | 180.0 (2) | C22—N2—C18—C17 | 157.6 (2) |
O1—S1—C5—C6 | 173.0 (3) | C19—C17—C18—O5 | 178.0 (2) |
O2—S1—C5—C6 | 39.9 (3) | N1—C17—C18—O5 | −2.4 (4) |
O3—S1—C5—C6 | −70.5 (3) | C19—C17—C18—N2 | −1.0 (2) |
O1—S1—C5—C4 | −7.9 (3) | N1—C17—C18—N2 | 178.7 (2) |
O2—S1—C5—C4 | −141.0 (2) | N2—N3—C19—C17 | 7.1 (3) |
O3—S1—C5—C4 | 108.6 (2) | C21—N3—C19—C17 | 149.5 (2) |
C4—C5—C6—C7 | 1.4 (5) | N2—N3—C19—C20 | −170.5 (2) |
S1—C5—C6—C7 | −179.5 (3) | C21—N3—C19—C20 | −28.1 (3) |
C3—C2—C7—C6 | −1.5 (5) | N1—C17—C19—N3 | 176.5 (2) |
C1—C2—C7—C6 | −179.1 (3) | C18—C17—C19—N3 | −3.8 (3) |
C5—C6—C7—C2 | −0.2 (6) | N1—C17—C19—C20 | −6.2 (4) |
S1—O3—C8—C9 | −172.03 (16) | C18—C17—C19—C20 | 173.5 (2) |
C10—O4—C9—C8 | 167.9 (2) | N3—N2—C22—C27 | −153.0 (2) |
O3—C8—C9—O4 | −65.8 (3) | C18—N2—C22—C27 | 57.5 (3) |
C9—O4—C10—C11 | 7.2 (4) | N3—N2—C22—C23 | 26.9 (3) |
C9—O4—C10—C15 | −173.7 (2) | C18—N2—C22—C23 | −122.5 (3) |
O4—C10—C11—C12 | −178.3 (2) | C27—C22—C23—C24 | 0.4 (4) |
C15—C10—C11—C12 | 2.7 (4) | N2—C22—C23—C24 | −179.5 (2) |
C10—C11—C12—C13 | 0.3 (4) | C22—C23—C24—C25 | −1.3 (4) |
C11—C12—C13—C14 | −2.4 (4) | C23—C24—C25—C26 | 0.7 (5) |
C12—C13—C14—C15 | 1.6 (4) | C24—C25—C26—C27 | 0.9 (5) |
C13—C14—C15—C10 | 1.3 (4) | C23—C22—C27—C26 | 1.1 (4) |
C13—C14—C15—C16 | −177.9 (2) | N2—C22—C27—C26 | −178.9 (2) |
O4—C10—C15—C14 | 177.5 (2) | C25—C26—C27—C22 | −1.8 (4) |