Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805024414/cv6553sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805024414/cv6553Isup2.hkl |
CCDC reference: 283785
Data collection: SMART (Bruker, 2002); cell refinement: SMART; data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.
C18H14N2S2 | Dx = 1.327 Mg m−3 |
Mr = 322.43 | Melting point: 72 K |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 18.1665 (13) Å | Cell parameters from 9419 reflections |
b = 11.0409 (8) Å | θ = 2.2–28.3° |
c = 32.197 (2) Å | µ = 0.33 mm−1 |
β = 90.138 (1)° | T = 100 K |
V = 6457.9 (8) Å3 | Piece, colourless |
Z = 16 | 0.50 × 0.40 × 0.40 mm |
F(000) = 2688 |
Bruker AXS SMART APEX CCD diffractometer | 16071 independent reflections |
Radiation source: fine-focus sealed tube | 15009 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.034 |
ω scans | θmax = 28.3°, θmin = 0.6° |
Absorption correction: multi-scan (SADABS in SAINT-Plus; Bruker, 2003) | h = −24→24 |
Tmin = 0.722, Tmax = 0.877 | k = −14→14 |
67954 measured reflections | l = −42→42 |
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)] = 0.035 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.089 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0471P)2 + 2.229P] where P = (Fo2 + 2Fc2)/3 |
16071 reflections | (Δ/σ)max = 0.002 |
794 parameters | Δρmax = 0.55 e Å−3 |
0 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 > 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 | 0.64586 (2) | 0.15639 (3) | 0.595891 (11) | 0.01966 (8) | |
S2 | 0.51163 (2) | 0.02208 (3) | 0.634366 (12) | 0.02098 (8) | |
N1 | 0.57483 (9) | 0.47216 (13) | 0.61111 (5) | 0.0311 (3) | |
N2 | 0.41168 (8) | 0.30274 (13) | 0.66923 (5) | 0.0287 (3) | |
C1 | 0.57238 (8) | 0.36846 (14) | 0.61324 (5) | 0.0216 (3) | |
C2 | 0.57090 (8) | 0.23901 (13) | 0.61474 (4) | 0.0175 (3) | |
C3 | 0.51401 (8) | 0.18020 (13) | 0.63330 (4) | 0.0177 (3) | |
C4 | 0.45699 (8) | 0.24808 (14) | 0.65299 (5) | 0.0203 (3) | |
C5 | 0.67266 (8) | 0.24682 (14) | 0.55108 (5) | 0.0208 (3) | |
H5A | 0.6810 | 0.3314 | 0.5602 | 0.025* | |
H5B | 0.7197 | 0.2153 | 0.5400 | 0.025* | |
C6 | 0.61609 (8) | 0.24625 (16) | 0.51682 (5) | 0.0237 (3) | |
C7 | 0.58823 (10) | 0.35564 (17) | 0.50163 (6) | 0.0314 (4) | |
H7 | 0.6034 | 0.4302 | 0.5137 | 0.038* | |
C8 | 0.53795 (11) | 0.3551 (2) | 0.46864 (6) | 0.0416 (5) | |
H8 | 0.5192 | 0.4295 | 0.4582 | 0.050* | |
C9 | 0.51557 (11) | 0.2473 (2) | 0.45132 (6) | 0.0449 (5) | |
H9 | 0.4818 | 0.2474 | 0.4287 | 0.054* | |
C10 | 0.54209 (12) | 0.1390 (2) | 0.46673 (7) | 0.0454 (5) | |
H10 | 0.5260 | 0.0647 | 0.4549 | 0.054* | |
C11 | 0.59205 (11) | 0.13820 (18) | 0.49939 (6) | 0.0347 (4) | |
H11 | 0.6099 | 0.0633 | 0.5099 | 0.042* | |
C12 | 0.42512 (8) | −0.01143 (14) | 0.66088 (5) | 0.0220 (3) | |
H12A | 0.4291 | 0.0081 | 0.6908 | 0.026* | |
H12B | 0.3844 | 0.0367 | 0.6488 | 0.026* | |
C13 | 0.41119 (8) | −0.14492 (13) | 0.65490 (5) | 0.0207 (3) | |
C14 | 0.46320 (9) | −0.23014 (15) | 0.66744 (5) | 0.0234 (3) | |
H14 | 0.5079 | −0.2040 | 0.6799 | 0.028* | |
C15 | 0.45014 (10) | −0.35316 (15) | 0.66194 (5) | 0.0270 (3) | |
H15 | 0.4861 | −0.4106 | 0.6704 | 0.032* | |
C16 | 0.38483 (10) | −0.39206 (15) | 0.64409 (5) | 0.0284 (3) | |
H16 | 0.3758 | −0.4761 | 0.6404 | 0.034* | |
C17 | 0.33282 (9) | −0.30777 (16) | 0.63167 (6) | 0.0295 (3) | |
H17 | 0.2878 | −0.3343 | 0.6197 | 0.035* | |
C18 | 0.34601 (9) | −0.18444 (15) | 0.63664 (6) | 0.0265 (3) | |
H18 | 0.3104 | −0.1272 | 0.6275 | 0.032* | |
S3 | 0.78619 (2) | 0.51543 (3) | 0.517058 (12) | 0.02084 (8) | |
S4 | 0.67765 (2) | 0.65692 (3) | 0.572155 (13) | 0.02430 (8) | |
N3 | 0.88763 (8) | 0.78255 (13) | 0.47459 (5) | 0.0273 (3) | |
N4 | 0.74866 (8) | 0.96838 (13) | 0.54927 (5) | 0.0282 (3) | |
C19 | 0.84358 (8) | 0.73487 (13) | 0.49407 (4) | 0.0190 (3) | |
C20 | 0.79077 (8) | 0.67275 (13) | 0.51902 (4) | 0.0170 (3) | |
C21 | 0.74476 (8) | 0.73567 (13) | 0.54421 (5) | 0.0183 (3) | |
C22 | 0.74753 (8) | 0.86488 (14) | 0.54633 (5) | 0.0207 (3) | |
C23 | 0.86394 (9) | 0.47570 (14) | 0.48425 (5) | 0.0252 (3) | |
H23A | 0.8603 | 0.5177 | 0.4572 | 0.030* | |
H23B | 0.9107 | 0.4996 | 0.4978 | 0.030* | |
C24 | 0.86134 (10) | 0.34045 (14) | 0.47817 (5) | 0.0245 (3) | |
C25 | 0.92249 (11) | 0.26994 (17) | 0.48752 (5) | 0.0315 (4) | |
H25 | 0.9659 | 0.3069 | 0.4981 | 0.038* | |
C26 | 0.92031 (14) | 0.14550 (17) | 0.48140 (6) | 0.0416 (5) | |
H26 | 0.9625 | 0.0978 | 0.4875 | 0.050* | |
C27 | 0.85709 (15) | 0.09057 (16) | 0.46649 (6) | 0.0457 (6) | |
H27 | 0.8558 | 0.0053 | 0.4626 | 0.055* | |
C28 | 0.79574 (13) | 0.15974 (17) | 0.45733 (6) | 0.0408 (5) | |
H28 | 0.7523 | 0.1221 | 0.4471 | 0.049* | |
C29 | 0.79782 (10) | 0.28432 (15) | 0.46305 (5) | 0.0300 (4) | |
H29 | 0.7557 | 0.3318 | 0.4566 | 0.036* | |
C30 | 0.66938 (9) | 0.74897 (15) | 0.61900 (5) | 0.0244 (3) | |
H30A | 0.6546 | 0.8320 | 0.6109 | 0.029* | |
H30B | 0.6296 | 0.7151 | 0.6364 | 0.029* | |
C31 | 0.73861 (9) | 0.75647 (14) | 0.64466 (5) | 0.0235 (3) | |
C32 | 0.76851 (9) | 0.86838 (15) | 0.65495 (5) | 0.0265 (3) | |
H32 | 0.7461 | 0.9402 | 0.6447 | 0.032* | |
C33 | 0.83086 (11) | 0.87678 (18) | 0.68005 (6) | 0.0341 (4) | |
H33 | 0.8505 | 0.9540 | 0.6870 | 0.041* | |
C34 | 0.86420 (11) | 0.7726 (2) | 0.69491 (6) | 0.0400 (5) | |
H34 | 0.9068 | 0.7779 | 0.7120 | 0.048* | |
C35 | 0.83503 (12) | 0.6606 (2) | 0.68461 (6) | 0.0406 (5) | |
H35 | 0.8578 | 0.5890 | 0.6948 | 0.049* | |
C36 | 0.77309 (11) | 0.65185 (16) | 0.65973 (6) | 0.0324 (4) | |
H36 | 0.7538 | 0.5744 | 0.6528 | 0.039* | |
N5 | 0.61317 (8) | 0.71434 (12) | 0.72450 (4) | 0.0248 (3) | |
N6 | 0.75029 (9) | 0.53207 (13) | 0.79761 (5) | 0.0299 (3) | |
S5 | 0.71423 (2) | 0.98469 (3) | 0.765582 (12) | 0.02052 (8) | |
S6 | 0.82377 (2) | 0.84282 (3) | 0.822084 (12) | 0.02269 (8) | |
C37 | 0.65769 (8) | 0.76350 (13) | 0.74323 (4) | 0.0183 (3) | |
C38 | 0.71136 (8) | 0.82743 (13) | 0.76762 (4) | 0.0169 (3) | |
C39 | 0.75732 (8) | 0.76481 (13) | 0.79315 (4) | 0.0180 (3) | |
C40 | 0.75337 (8) | 0.63577 (14) | 0.79516 (5) | 0.0209 (3) | |
C41 | 0.63999 (9) | 1.02045 (14) | 0.72953 (5) | 0.0240 (3) | |
H41A | 0.6482 | 0.9794 | 0.7026 | 0.029* | |
H41B | 0.5922 | 0.9931 | 0.7409 | 0.029* | |
C42 | 0.63991 (9) | 1.15595 (13) | 0.72379 (5) | 0.0213 (3) | |
C43 | 0.57672 (10) | 1.22231 (15) | 0.73201 (5) | 0.0266 (3) | |
H43 | 0.5334 | 1.1822 | 0.7412 | 0.032* | |
C44 | 0.57662 (12) | 1.34762 (16) | 0.72682 (6) | 0.0363 (4) | |
H44 | 0.5329 | 1.3925 | 0.7319 | 0.044* | |
C45 | 0.63979 (13) | 1.40676 (15) | 0.71435 (6) | 0.0383 (5) | |
H45 | 0.6397 | 1.4923 | 0.7112 | 0.046* | |
C46 | 0.70297 (12) | 1.34152 (16) | 0.70640 (6) | 0.0340 (4) | |
H46 | 0.7465 | 1.3824 | 0.6980 | 0.041* | |
C47 | 0.70323 (9) | 1.21651 (15) | 0.71068 (5) | 0.0263 (3) | |
H47 | 0.7466 | 1.1719 | 0.7047 | 0.032* | |
C48 | 0.82918 (8) | 0.75206 (14) | 0.86930 (5) | 0.0228 (3) | |
H48A | 0.8414 | 0.6677 | 0.8616 | 0.027* | |
H48B | 0.8700 | 0.7833 | 0.8867 | 0.027* | |
C49 | 0.75983 (8) | 0.75105 (14) | 0.89483 (5) | 0.0217 (3) | |
C50 | 0.72906 (10) | 0.64118 (15) | 0.90690 (5) | 0.0284 (3) | |
H50 | 0.7504 | 0.5673 | 0.8978 | 0.034* | |
C51 | 0.66712 (11) | 0.63910 (19) | 0.93224 (6) | 0.0376 (4) | |
H51 | 0.6465 | 0.5637 | 0.9404 | 0.045* | |
C52 | 0.63544 (11) | 0.7456 (2) | 0.94550 (6) | 0.0408 (5) | |
H52 | 0.5933 | 0.7437 | 0.9629 | 0.049* | |
C53 | 0.66530 (11) | 0.85568 (19) | 0.93330 (6) | 0.0366 (4) | |
H53 | 0.6433 | 0.9293 | 0.9422 | 0.044* | |
C54 | 0.72721 (10) | 0.85861 (15) | 0.90808 (5) | 0.0286 (3) | |
H54 | 0.7474 | 0.9342 | 0.8998 | 0.034* | |
S7 | 0.84993 (2) | 0.35269 (3) | 0.843815 (12) | 0.01968 (8) | |
S8 | 0.99443 (2) | 0.47910 (3) | 0.873956 (12) | 0.02191 (8) | |
N7 | 0.89912 (8) | 0.03909 (13) | 0.87790 (5) | 0.0280 (3) | |
N8 | 1.07861 (8) | 0.19801 (14) | 0.92159 (5) | 0.0308 (3) | |
C55 | 0.90961 (8) | 0.14063 (14) | 0.87345 (5) | 0.0204 (3) | |
C56 | 0.92019 (8) | 0.26772 (13) | 0.86722 (4) | 0.0177 (3) | |
C57 | 0.98150 (8) | 0.32443 (13) | 0.88205 (4) | 0.0177 (3) | |
C58 | 1.03563 (8) | 0.25505 (14) | 0.90409 (5) | 0.0211 (3) | |
C59 | 0.82186 (8) | 0.25123 (14) | 0.80179 (5) | 0.0208 (3) | |
H59A | 0.8100 | 0.1708 | 0.8136 | 0.025* | |
H59B | 0.7766 | 0.2835 | 0.7886 | 0.025* | |
C60 | 0.88029 (8) | 0.23679 (14) | 0.76924 (5) | 0.0205 (3) | |
C61 | 0.90017 (10) | 0.33487 (15) | 0.74439 (5) | 0.0287 (3) | |
H61 | 0.8770 | 0.4111 | 0.7483 | 0.034* | |
C62 | 0.95337 (11) | 0.32206 (18) | 0.71401 (6) | 0.0347 (4) | |
H62 | 0.9665 | 0.3893 | 0.6972 | 0.042* | |
C63 | 0.98759 (10) | 0.21090 (17) | 0.70811 (5) | 0.0328 (4) | |
H63 | 1.0242 | 0.2021 | 0.6873 | 0.039* | |
C64 | 0.96832 (10) | 0.11302 (17) | 0.73258 (6) | 0.0319 (4) | |
H64 | 0.9915 | 0.0368 | 0.7284 | 0.038* | |
C65 | 0.91499 (9) | 0.12596 (15) | 0.76326 (5) | 0.0258 (3) | |
H65 | 0.9023 | 0.0587 | 0.7802 | 0.031* | |
C66 | 1.07367 (8) | 0.51472 (14) | 0.90685 (5) | 0.0218 (3) | |
H66A | 1.0626 | 0.4965 | 0.9363 | 0.026* | |
H66B | 1.1170 | 0.4665 | 0.8983 | 0.026* | |
C67 | 1.08855 (8) | 0.64843 (13) | 0.90123 (5) | 0.0195 (3) | |
C68 | 1.03452 (9) | 0.73406 (15) | 0.91044 (5) | 0.0239 (3) | |
H68 | 0.9875 | 0.7082 | 0.9197 | 0.029* | |
C69 | 1.04909 (10) | 0.85668 (15) | 0.90619 (5) | 0.0275 (3) | |
H69 | 1.0118 | 0.9143 | 0.9123 | 0.033* | |
C70 | 1.11758 (10) | 0.89576 (15) | 0.89308 (5) | 0.0273 (3) | |
H70 | 1.1276 | 0.9799 | 0.8904 | 0.033* | |
C71 | 1.17154 (9) | 0.81116 (16) | 0.88385 (6) | 0.0288 (3) | |
H71 | 1.2187 | 0.8375 | 0.8750 | 0.035* | |
C72 | 1.15699 (8) | 0.68788 (15) | 0.88750 (5) | 0.0245 (3) | |
H72 | 1.1939 | 0.6305 | 0.8806 | 0.029* |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.01754 (16) | 0.02084 (17) | 0.02063 (16) | 0.00246 (13) | 0.00495 (13) | 0.00228 (13) |
S2 | 0.01822 (17) | 0.01767 (16) | 0.02709 (18) | −0.00074 (13) | 0.00562 (14) | −0.00110 (13) |
N1 | 0.0349 (8) | 0.0236 (7) | 0.0349 (8) | −0.0002 (6) | 0.0152 (6) | 0.0016 (6) |
N2 | 0.0268 (7) | 0.0266 (7) | 0.0326 (7) | 0.0041 (6) | 0.0100 (6) | 0.0035 (6) |
C1 | 0.0204 (7) | 0.0237 (8) | 0.0207 (7) | 0.0000 (6) | 0.0070 (6) | 0.0002 (6) |
C2 | 0.0166 (6) | 0.0205 (7) | 0.0155 (6) | 0.0022 (5) | 0.0013 (5) | −0.0003 (5) |
C3 | 0.0177 (6) | 0.0191 (6) | 0.0162 (6) | 0.0006 (5) | −0.0003 (5) | 0.0002 (5) |
C4 | 0.0210 (7) | 0.0197 (7) | 0.0203 (7) | −0.0018 (6) | 0.0027 (6) | 0.0023 (5) |
C5 | 0.0199 (7) | 0.0229 (7) | 0.0197 (7) | −0.0009 (6) | 0.0062 (5) | 0.0021 (5) |
C6 | 0.0199 (7) | 0.0326 (8) | 0.0187 (7) | 0.0039 (6) | 0.0063 (6) | 0.0008 (6) |
C7 | 0.0276 (8) | 0.0360 (9) | 0.0305 (9) | 0.0026 (7) | 0.0044 (7) | 0.0077 (7) |
C8 | 0.0322 (10) | 0.0565 (13) | 0.0363 (10) | 0.0125 (9) | 0.0018 (8) | 0.0156 (9) |
C9 | 0.0299 (9) | 0.0811 (16) | 0.0238 (8) | 0.0157 (10) | −0.0033 (7) | −0.0049 (9) |
C10 | 0.0395 (11) | 0.0590 (13) | 0.0377 (10) | 0.0121 (10) | −0.0079 (9) | −0.0224 (10) |
C11 | 0.0354 (9) | 0.0370 (10) | 0.0315 (9) | 0.0106 (8) | −0.0048 (7) | −0.0114 (7) |
C12 | 0.0185 (7) | 0.0195 (7) | 0.0279 (8) | −0.0006 (5) | 0.0064 (6) | 0.0015 (6) |
C13 | 0.0204 (7) | 0.0190 (7) | 0.0226 (7) | 0.0003 (5) | 0.0055 (6) | 0.0027 (5) |
C14 | 0.0221 (7) | 0.0264 (8) | 0.0218 (7) | 0.0024 (6) | 0.0014 (6) | 0.0026 (6) |
C15 | 0.0326 (9) | 0.0233 (8) | 0.0252 (8) | 0.0083 (6) | 0.0056 (6) | 0.0043 (6) |
C16 | 0.0375 (9) | 0.0194 (7) | 0.0282 (8) | −0.0003 (6) | 0.0083 (7) | 0.0005 (6) |
C17 | 0.0250 (8) | 0.0263 (8) | 0.0372 (9) | −0.0055 (6) | 0.0018 (7) | −0.0002 (7) |
C18 | 0.0190 (7) | 0.0230 (7) | 0.0375 (9) | 0.0014 (6) | 0.0016 (6) | 0.0050 (6) |
S3 | 0.02350 (18) | 0.01539 (16) | 0.02367 (17) | 0.00053 (13) | 0.00647 (14) | −0.00067 (13) |
S4 | 0.02176 (18) | 0.02139 (18) | 0.02979 (19) | −0.00530 (14) | 0.00988 (15) | −0.00525 (14) |
N3 | 0.0271 (7) | 0.0256 (7) | 0.0294 (7) | 0.0033 (5) | 0.0095 (6) | 0.0041 (5) |
N4 | 0.0306 (7) | 0.0218 (7) | 0.0323 (7) | 0.0017 (5) | 0.0090 (6) | −0.0015 (5) |
C19 | 0.0209 (7) | 0.0176 (7) | 0.0184 (6) | 0.0035 (5) | 0.0014 (5) | −0.0007 (5) |
C20 | 0.0171 (6) | 0.0157 (6) | 0.0181 (6) | 0.0008 (5) | −0.0005 (5) | 0.0007 (5) |
C21 | 0.0156 (6) | 0.0184 (7) | 0.0209 (7) | −0.0014 (5) | 0.0008 (5) | −0.0003 (5) |
C22 | 0.0176 (7) | 0.0224 (8) | 0.0220 (7) | 0.0018 (5) | 0.0043 (5) | −0.0017 (5) |
C23 | 0.0235 (8) | 0.0211 (7) | 0.0311 (8) | 0.0013 (6) | 0.0095 (6) | −0.0037 (6) |
C24 | 0.0323 (8) | 0.0205 (7) | 0.0206 (7) | 0.0032 (6) | 0.0089 (6) | −0.0006 (5) |
C25 | 0.0389 (10) | 0.0335 (9) | 0.0221 (8) | 0.0119 (7) | 0.0069 (7) | 0.0004 (7) |
C26 | 0.0685 (14) | 0.0307 (10) | 0.0256 (9) | 0.0245 (9) | 0.0150 (9) | 0.0071 (7) |
C27 | 0.0859 (17) | 0.0176 (8) | 0.0337 (9) | 0.0032 (9) | 0.0282 (10) | 0.0011 (7) |
C28 | 0.0600 (13) | 0.0274 (9) | 0.0352 (10) | −0.0127 (9) | 0.0197 (9) | −0.0102 (7) |
C29 | 0.0358 (9) | 0.0244 (8) | 0.0300 (8) | −0.0024 (7) | 0.0086 (7) | −0.0042 (6) |
C30 | 0.0244 (7) | 0.0219 (7) | 0.0268 (8) | −0.0004 (6) | 0.0107 (6) | −0.0040 (6) |
C31 | 0.0266 (7) | 0.0229 (7) | 0.0212 (7) | 0.0020 (6) | 0.0105 (6) | 0.0010 (6) |
C32 | 0.0307 (8) | 0.0247 (8) | 0.0241 (7) | −0.0009 (6) | 0.0082 (6) | 0.0011 (6) |
C33 | 0.0354 (9) | 0.0412 (10) | 0.0256 (8) | −0.0075 (8) | 0.0069 (7) | −0.0037 (7) |
C34 | 0.0347 (10) | 0.0612 (13) | 0.0242 (8) | 0.0030 (9) | 0.0015 (7) | 0.0025 (8) |
C35 | 0.0435 (11) | 0.0462 (11) | 0.0322 (9) | 0.0146 (9) | 0.0051 (8) | 0.0122 (8) |
C36 | 0.0391 (10) | 0.0256 (8) | 0.0324 (9) | 0.0029 (7) | 0.0103 (7) | 0.0046 (7) |
N5 | 0.0263 (7) | 0.0207 (6) | 0.0273 (7) | 0.0028 (5) | −0.0043 (5) | −0.0024 (5) |
N6 | 0.0340 (8) | 0.0213 (7) | 0.0343 (8) | 0.0024 (6) | −0.0089 (6) | 0.0025 (6) |
S5 | 0.02362 (18) | 0.01492 (16) | 0.02298 (17) | −0.00009 (13) | −0.00488 (14) | 0.00130 (13) |
S6 | 0.02090 (17) | 0.02141 (18) | 0.02575 (18) | −0.00521 (13) | −0.00548 (14) | 0.00530 (14) |
C37 | 0.0200 (7) | 0.0148 (6) | 0.0203 (7) | 0.0038 (5) | 0.0011 (5) | 0.0014 (5) |
C38 | 0.0171 (6) | 0.0158 (6) | 0.0179 (6) | 0.0005 (5) | 0.0033 (5) | −0.0006 (5) |
C39 | 0.0163 (6) | 0.0183 (7) | 0.0196 (6) | −0.0008 (5) | 0.0016 (5) | 0.0008 (5) |
C40 | 0.0184 (7) | 0.0225 (7) | 0.0218 (7) | 0.0021 (5) | −0.0034 (5) | 0.0010 (5) |
C41 | 0.0223 (7) | 0.0187 (7) | 0.0308 (8) | 0.0007 (6) | −0.0078 (6) | 0.0035 (6) |
C42 | 0.0268 (8) | 0.0183 (7) | 0.0186 (7) | 0.0022 (6) | −0.0053 (6) | 0.0006 (5) |
C43 | 0.0309 (8) | 0.0277 (8) | 0.0212 (7) | 0.0072 (7) | −0.0022 (6) | −0.0021 (6) |
C44 | 0.0521 (12) | 0.0277 (9) | 0.0292 (9) | 0.0179 (8) | −0.0072 (8) | −0.0074 (7) |
C45 | 0.0672 (14) | 0.0163 (7) | 0.0314 (9) | 0.0043 (8) | −0.0165 (9) | −0.0018 (6) |
C46 | 0.0460 (11) | 0.0258 (8) | 0.0301 (9) | −0.0077 (7) | −0.0102 (8) | 0.0064 (7) |
C47 | 0.0286 (8) | 0.0242 (8) | 0.0260 (8) | −0.0005 (6) | −0.0034 (6) | 0.0032 (6) |
C48 | 0.0224 (7) | 0.0204 (7) | 0.0255 (7) | 0.0000 (6) | −0.0067 (6) | 0.0044 (6) |
C49 | 0.0241 (7) | 0.0221 (7) | 0.0191 (7) | −0.0012 (6) | −0.0071 (6) | 0.0016 (5) |
C50 | 0.0339 (9) | 0.0246 (8) | 0.0266 (8) | −0.0037 (7) | −0.0043 (7) | 0.0034 (6) |
C51 | 0.0383 (10) | 0.0434 (11) | 0.0310 (9) | −0.0113 (8) | −0.0011 (8) | 0.0097 (8) |
C52 | 0.0332 (10) | 0.0658 (14) | 0.0235 (8) | −0.0011 (9) | 0.0017 (7) | 0.0018 (9) |
C53 | 0.0373 (10) | 0.0449 (11) | 0.0276 (9) | 0.0093 (8) | −0.0034 (7) | −0.0065 (7) |
C54 | 0.0318 (9) | 0.0241 (8) | 0.0298 (8) | 0.0012 (6) | −0.0069 (7) | −0.0020 (6) |
S7 | 0.01802 (16) | 0.01893 (17) | 0.02206 (17) | 0.00178 (13) | −0.00448 (13) | −0.00160 (13) |
S8 | 0.02045 (17) | 0.01954 (17) | 0.02571 (18) | −0.00361 (13) | −0.00573 (14) | 0.00369 (13) |
N7 | 0.0321 (7) | 0.0219 (7) | 0.0301 (7) | −0.0028 (6) | −0.0081 (6) | 0.0012 (5) |
N8 | 0.0298 (7) | 0.0296 (7) | 0.0328 (7) | 0.0041 (6) | −0.0108 (6) | −0.0029 (6) |
C55 | 0.0194 (7) | 0.0227 (7) | 0.0191 (7) | −0.0002 (5) | −0.0038 (5) | −0.0010 (5) |
C56 | 0.0184 (6) | 0.0182 (7) | 0.0166 (6) | 0.0021 (5) | 0.0003 (5) | 0.0001 (5) |
C57 | 0.0187 (7) | 0.0184 (6) | 0.0158 (6) | 0.0011 (5) | 0.0004 (5) | 0.0002 (5) |
C58 | 0.0211 (7) | 0.0206 (7) | 0.0216 (7) | −0.0008 (6) | −0.0021 (6) | −0.0024 (5) |
C59 | 0.0195 (7) | 0.0214 (7) | 0.0216 (7) | −0.0029 (6) | −0.0051 (5) | −0.0017 (5) |
C60 | 0.0212 (7) | 0.0221 (7) | 0.0183 (7) | −0.0032 (6) | −0.0048 (5) | −0.0008 (5) |
C61 | 0.0349 (9) | 0.0250 (8) | 0.0261 (8) | −0.0007 (7) | −0.0013 (7) | 0.0036 (6) |
C62 | 0.0431 (10) | 0.0356 (9) | 0.0255 (8) | −0.0106 (8) | 0.0037 (7) | 0.0054 (7) |
C63 | 0.0325 (9) | 0.0419 (10) | 0.0241 (8) | −0.0089 (8) | 0.0059 (7) | −0.0082 (7) |
C64 | 0.0328 (9) | 0.0306 (9) | 0.0322 (9) | 0.0003 (7) | 0.0029 (7) | −0.0076 (7) |
C65 | 0.0295 (8) | 0.0230 (7) | 0.0249 (7) | −0.0030 (6) | −0.0007 (6) | −0.0013 (6) |
C66 | 0.0185 (7) | 0.0215 (7) | 0.0254 (7) | −0.0028 (5) | −0.0041 (6) | 0.0005 (6) |
C67 | 0.0185 (7) | 0.0199 (7) | 0.0202 (7) | −0.0015 (5) | −0.0031 (5) | −0.0009 (5) |
C68 | 0.0199 (7) | 0.0291 (8) | 0.0226 (7) | 0.0020 (6) | 0.0016 (6) | −0.0020 (6) |
C69 | 0.0307 (8) | 0.0262 (8) | 0.0255 (8) | 0.0083 (6) | −0.0024 (6) | −0.0029 (6) |
C70 | 0.0347 (9) | 0.0199 (7) | 0.0275 (8) | −0.0009 (6) | −0.0060 (7) | −0.0004 (6) |
C71 | 0.0226 (8) | 0.0263 (8) | 0.0374 (9) | −0.0043 (6) | −0.0014 (7) | 0.0014 (7) |
C72 | 0.0180 (7) | 0.0226 (7) | 0.0329 (8) | 0.0007 (6) | 0.0009 (6) | −0.0028 (6) |
S1—C2 | 1.7489 (14) | N5—C37 | 1.144 (2) |
S1—C5 | 1.8219 (15) | N6—C40 | 1.149 (2) |
S2—C3 | 1.7466 (15) | S5—C38 | 1.7383 (15) |
S2—C12 | 1.8280 (15) | S5—C41 | 1.8207 (16) |
N1—C1 | 1.148 (2) | S6—C39 | 1.7497 (15) |
N2—C4 | 1.148 (2) | S6—C48 | 1.8233 (16) |
C1—C2 | 1.430 (2) | C37—C38 | 1.436 (2) |
C2—C3 | 1.360 (2) | C38—C39 | 1.359 (2) |
C3—C4 | 1.428 (2) | C39—C40 | 1.428 (2) |
C5—C6 | 1.506 (2) | C41—C42 | 1.507 (2) |
C5—H5A | 0.9900 | C41—H41A | 0.9900 |
C5—H5B | 0.9900 | C41—H41B | 0.9900 |
C6—C11 | 1.388 (3) | C42—C43 | 1.388 (2) |
C6—C7 | 1.397 (2) | C42—C47 | 1.397 (2) |
C7—C8 | 1.399 (3) | C43—C44 | 1.394 (2) |
C7—H7 | 0.9500 | C43—H43 | 0.9500 |
C8—C9 | 1.375 (3) | C44—C45 | 1.381 (3) |
C8—H8 | 0.9500 | C44—H44 | 0.9500 |
C9—C10 | 1.381 (3) | C45—C46 | 1.379 (3) |
C9—H9 | 0.9500 | C45—H45 | 0.9500 |
C10—C11 | 1.387 (3) | C46—C47 | 1.387 (2) |
C10—H10 | 0.9500 | C46—H46 | 0.9500 |
C11—H11 | 0.9500 | C47—H47 | 0.9500 |
C12—C13 | 1.508 (2) | C48—C49 | 1.506 (2) |
C12—H12A | 0.9900 | C48—H48A | 0.9900 |
C12—H12B | 0.9900 | C48—H48B | 0.9900 |
C13—C18 | 1.391 (2) | C49—C50 | 1.391 (2) |
C13—C14 | 1.393 (2) | C49—C54 | 1.395 (2) |
C14—C15 | 1.390 (2) | C50—C51 | 1.392 (3) |
C14—H14 | 0.9500 | C50—H50 | 0.9500 |
C15—C16 | 1.385 (3) | C51—C52 | 1.377 (3) |
C15—H15 | 0.9500 | C51—H51 | 0.9500 |
C16—C17 | 1.385 (2) | C52—C53 | 1.389 (3) |
C16—H16 | 0.9500 | C52—H52 | 0.9500 |
C17—C18 | 1.392 (2) | C53—C54 | 1.389 (3) |
C17—H17 | 0.9500 | C53—H53 | 0.9500 |
C18—H18 | 0.9500 | C54—H54 | 0.9500 |
S3—C20 | 1.7401 (15) | S7—C56 | 1.7528 (14) |
S3—C23 | 1.8195 (16) | S7—C59 | 1.8283 (15) |
S4—C21 | 1.7483 (15) | S8—C57 | 1.7434 (15) |
S4—C30 | 1.8253 (16) | S8—C66 | 1.8278 (15) |
N3—C19 | 1.146 (2) | N7—C55 | 1.146 (2) |
N4—C22 | 1.147 (2) | N8—C58 | 1.150 (2) |
C19—C20 | 1.428 (2) | C55—C56 | 1.431 (2) |
C20—C21 | 1.358 (2) | C56—C57 | 1.363 (2) |
C21—C22 | 1.429 (2) | C57—C58 | 1.433 (2) |
C23—C24 | 1.507 (2) | C59—C60 | 1.502 (2) |
C23—H23A | 0.9900 | C59—H59A | 0.9900 |
C23—H23B | 0.9900 | C59—H59B | 0.9900 |
C24—C25 | 1.389 (2) | C60—C65 | 1.390 (2) |
C24—C29 | 1.396 (2) | C60—C61 | 1.395 (2) |
C25—C26 | 1.389 (3) | C61—C62 | 1.384 (3) |
C25—H25 | 0.9500 | C61—H61 | 0.9500 |
C26—C27 | 1.384 (4) | C62—C63 | 1.389 (3) |
C26—H26 | 0.9500 | C62—H62 | 0.9500 |
C27—C28 | 1.382 (3) | C63—C64 | 1.383 (3) |
C27—H27 | 0.9500 | C63—H63 | 0.9500 |
C28—C29 | 1.388 (2) | C64—C65 | 1.393 (2) |
C28—H28 | 0.9500 | C64—H64 | 0.9500 |
C29—H29 | 0.9500 | C65—H65 | 0.9500 |
C30—C31 | 1.505 (2) | C66—C67 | 1.512 (2) |
C30—H30A | 0.9900 | C66—H66A | 0.9900 |
C30—H30B | 0.9900 | C66—H66B | 0.9900 |
C31—C32 | 1.390 (2) | C67—C72 | 1.391 (2) |
C31—C36 | 1.400 (2) | C67—C68 | 1.395 (2) |
C32—C33 | 1.393 (3) | C68—C69 | 1.386 (2) |
C32—H32 | 0.9500 | C68—H68 | 0.9500 |
C33—C34 | 1.385 (3) | C69—C70 | 1.384 (3) |
C33—H33 | 0.9500 | C69—H69 | 0.9500 |
C34—C35 | 1.385 (3) | C70—C71 | 1.387 (2) |
C34—H34 | 0.9500 | C70—H70 | 0.9500 |
C35—C36 | 1.383 (3) | C71—C72 | 1.391 (2) |
C35—H35 | 0.9500 | C71—H71 | 0.9500 |
C36—H36 | 0.9500 | C72—H72 | 0.9500 |
C2—S1—C5 | 101.46 (7) | C38—S5—C41 | 102.61 (7) |
C3—S2—C12 | 103.47 (7) | C39—S6—C48 | 102.07 (7) |
N1—C1—C2 | 178.12 (17) | N5—C37—C38 | 177.81 (16) |
C3—C2—C1 | 120.41 (13) | C39—C38—C37 | 119.74 (13) |
C3—C2—S1 | 119.77 (11) | C39—C38—S5 | 120.82 (11) |
C1—C2—S1 | 119.66 (11) | C37—C38—S5 | 119.39 (11) |
C2—C3—C4 | 119.82 (13) | C38—C39—C40 | 120.27 (14) |
C2—C3—S2 | 120.31 (11) | C38—C39—S6 | 119.58 (11) |
C4—C3—S2 | 119.85 (11) | C40—C39—S6 | 120.11 (11) |
N2—C4—C3 | 179.18 (18) | N6—C40—C39 | 178.65 (17) |
C6—C5—S1 | 113.24 (11) | C42—C41—S5 | 107.09 (11) |
C6—C5—H5A | 108.9 | C42—C41—H41A | 110.3 |
S1—C5—H5A | 108.9 | S5—C41—H41A | 110.3 |
C6—C5—H5B | 108.9 | C42—C41—H41B | 110.3 |
S1—C5—H5B | 108.9 | S5—C41—H41B | 110.3 |
H5A—C5—H5B | 107.7 | H41A—C41—H41B | 108.6 |
C11—C6—C7 | 119.20 (16) | C43—C42—C47 | 119.15 (15) |
C11—C6—C5 | 120.87 (15) | C43—C42—C41 | 120.08 (15) |
C7—C6—C5 | 119.91 (16) | C47—C42—C41 | 120.77 (14) |
C6—C7—C8 | 119.82 (19) | C42—C43—C44 | 120.13 (17) |
C6—C7—H7 | 120.1 | C42—C43—H43 | 119.9 |
C8—C7—H7 | 120.1 | C44—C43—H43 | 119.9 |
C9—C8—C7 | 120.19 (19) | C45—C44—C43 | 120.23 (18) |
C9—C8—H8 | 119.9 | C45—C44—H44 | 119.9 |
C7—C8—H8 | 119.9 | C43—C44—H44 | 119.9 |
C8—C9—C10 | 120.09 (18) | C46—C45—C44 | 119.96 (16) |
C8—C9—H9 | 120.0 | C46—C45—H45 | 120.0 |
C10—C9—H9 | 120.0 | C44—C45—H45 | 120.0 |
C9—C10—C11 | 120.3 (2) | C45—C46—C47 | 120.26 (18) |
C9—C10—H10 | 119.8 | C45—C46—H46 | 119.9 |
C11—C10—H10 | 119.8 | C47—C46—H46 | 119.9 |
C10—C11—C6 | 120.36 (19) | C46—C47—C42 | 120.25 (17) |
C10—C11—H11 | 119.8 | C46—C47—H47 | 119.9 |
C6—C11—H11 | 119.8 | C42—C47—H47 | 119.9 |
C13—C12—S2 | 106.41 (10) | C49—C48—S6 | 114.56 (10) |
C13—C12—H12A | 110.4 | C49—C48—H48A | 108.6 |
S2—C12—H12A | 110.4 | S6—C48—H48A | 108.6 |
C13—C12—H12B | 110.4 | C49—C48—H48B | 108.6 |
S2—C12—H12B | 110.4 | S6—C48—H48B | 108.6 |
H12A—C12—H12B | 108.6 | H48A—C48—H48B | 107.6 |
C18—C13—C14 | 119.14 (14) | C50—C49—C54 | 119.06 (16) |
C18—C13—C12 | 120.21 (14) | C50—C49—C48 | 119.74 (15) |
C14—C13—C12 | 120.65 (14) | C54—C49—C48 | 121.15 (15) |
C15—C14—C13 | 120.52 (15) | C49—C50—C51 | 120.27 (17) |
C15—C14—H14 | 119.7 | C49—C50—H50 | 119.9 |
C13—C14—H14 | 119.7 | C51—C50—H50 | 119.9 |
C16—C15—C14 | 120.10 (15) | C52—C51—C50 | 120.45 (18) |
C16—C15—H15 | 120.0 | C52—C51—H51 | 119.8 |
C14—C15—H15 | 120.0 | C50—C51—H51 | 119.8 |
C17—C16—C15 | 119.65 (15) | C51—C52—C53 | 119.72 (18) |
C17—C16—H16 | 120.2 | C51—C52—H52 | 120.1 |
C15—C16—H16 | 120.2 | C53—C52—H52 | 120.1 |
C16—C17—C18 | 120.48 (16) | C52—C53—C54 | 120.22 (18) |
C16—C17—H17 | 119.8 | C52—C53—H53 | 119.9 |
C18—C17—H17 | 119.8 | C54—C53—H53 | 119.9 |
C13—C18—C17 | 120.11 (15) | C53—C54—C49 | 120.28 (17) |
C13—C18—H18 | 119.9 | C53—C54—H54 | 119.9 |
C17—C18—H18 | 119.9 | C49—C54—H54 | 119.9 |
C20—S3—C23 | 102.97 (7) | C56—S7—C59 | 101.06 (7) |
C21—S4—C30 | 101.96 (7) | C57—S8—C66 | 103.32 (7) |
N3—C19—C20 | 177.89 (17) | N7—C55—C56 | 177.97 (17) |
C21—C20—C19 | 120.39 (13) | C57—C56—C55 | 120.76 (13) |
C21—C20—S3 | 120.19 (11) | C57—C56—S7 | 119.89 (11) |
C19—C20—S3 | 119.42 (11) | C55—C56—S7 | 119.17 (11) |
C20—C21—C22 | 121.17 (13) | C56—C57—C58 | 119.14 (13) |
C20—C21—S4 | 118.96 (11) | C56—C57—S8 | 120.52 (11) |
C22—C21—S4 | 119.76 (11) | C58—C57—S8 | 120.33 (11) |
N4—C22—C21 | 177.77 (17) | N8—C58—C57 | 179.09 (18) |
C24—C23—S3 | 106.87 (11) | C60—C59—S7 | 112.65 (10) |
C24—C23—H23A | 110.3 | C60—C59—H59A | 109.1 |
S3—C23—H23A | 110.3 | S7—C59—H59A | 109.1 |
C24—C23—H23B | 110.3 | C60—C59—H59B | 109.1 |
S3—C23—H23B | 110.3 | S7—C59—H59B | 109.1 |
H23A—C23—H23B | 108.6 | H59A—C59—H59B | 107.8 |
C25—C24—C29 | 119.12 (16) | C65—C60—C61 | 119.08 (15) |
C25—C24—C23 | 120.16 (16) | C65—C60—C59 | 120.77 (14) |
C29—C24—C23 | 120.72 (15) | C61—C60—C59 | 120.15 (15) |
C26—C25—C24 | 120.08 (19) | C62—C61—C60 | 120.55 (17) |
C26—C25—H25 | 120.0 | C62—C61—H61 | 119.7 |
C24—C25—H25 | 120.0 | C60—C61—H61 | 119.7 |
C27—C26—C25 | 120.42 (19) | C61—C62—C63 | 120.03 (17) |
C27—C26—H26 | 119.8 | C61—C62—H62 | 120.0 |
C25—C26—H26 | 119.8 | C63—C62—H62 | 120.0 |
C28—C27—C26 | 120.00 (17) | C64—C63—C62 | 119.91 (16) |
C28—C27—H27 | 120.0 | C64—C63—H63 | 120.0 |
C26—C27—H27 | 120.0 | C62—C63—H63 | 120.0 |
C27—C28—C29 | 119.8 (2) | C63—C64—C65 | 120.09 (17) |
C27—C28—H28 | 120.1 | C63—C64—H64 | 120.0 |
C29—C28—H28 | 120.1 | C65—C64—H64 | 120.0 |
C28—C29—C24 | 120.55 (19) | C60—C65—C64 | 120.33 (16) |
C28—C29—H29 | 119.7 | C60—C65—H65 | 119.8 |
C24—C29—H29 | 119.7 | C64—C65—H65 | 119.8 |
C31—C30—S4 | 114.44 (11) | C67—C66—S8 | 106.36 (10) |
C31—C30—H30A | 108.7 | C67—C66—H66A | 110.5 |
S4—C30—H30A | 108.7 | S8—C66—H66A | 110.5 |
C31—C30—H30B | 108.7 | C67—C66—H66B | 110.5 |
S4—C30—H30B | 108.7 | S8—C66—H66B | 110.5 |
H30A—C30—H30B | 107.6 | H66A—C66—H66B | 108.6 |
C32—C31—C36 | 118.47 (16) | C72—C67—C68 | 119.03 (14) |
C32—C31—C30 | 120.35 (15) | C72—C67—C66 | 120.27 (14) |
C36—C31—C30 | 121.15 (16) | C68—C67—C66 | 120.69 (14) |
C31—C32—C33 | 120.96 (17) | C69—C68—C67 | 120.41 (15) |
C31—C32—H32 | 119.5 | C69—C68—H68 | 119.8 |
C33—C32—H32 | 119.5 | C67—C68—H68 | 119.8 |
C34—C33—C32 | 119.96 (18) | C70—C69—C68 | 120.44 (15) |
C34—C33—H33 | 120.0 | C70—C69—H69 | 119.8 |
C32—C33—H33 | 120.0 | C68—C69—H69 | 119.8 |
C33—C34—C35 | 119.48 (19) | C69—C70—C71 | 119.46 (15) |
C33—C34—H34 | 120.3 | C69—C70—H70 | 120.3 |
C35—C34—H34 | 120.3 | C71—C70—H70 | 120.3 |
C36—C35—C34 | 120.73 (18) | C70—C71—C72 | 120.42 (16) |
C36—C35—H35 | 119.6 | C70—C71—H71 | 119.8 |
C34—C35—H35 | 119.6 | C72—C71—H71 | 119.8 |
C35—C36—C31 | 120.39 (18) | C67—C72—C71 | 120.22 (15) |
C35—C36—H36 | 119.8 | C67—C72—H72 | 119.9 |
C31—C36—H36 | 119.8 | C71—C72—H72 | 119.9 |
N1—C1—C2—C3 | −157 (6) | N5—C37—C38—C39 | 115 (4) |
N1—C1—C2—S1 | 27 (7) | N5—C37—C38—S5 | −62 (4) |
C5—S1—C2—C3 | 147.28 (12) | C41—S5—C38—C39 | −177.17 (12) |
C5—S1—C2—C1 | −37.27 (13) | C41—S5—C38—C37 | 0.29 (14) |
C1—C2—C3—C4 | −2.7 (2) | C37—C38—C39—C40 | 1.3 (2) |
S1—C2—C3—C4 | 172.69 (11) | S5—C38—C39—C40 | 178.72 (11) |
C1—C2—C3—S2 | 178.99 (11) | C37—C38—C39—S6 | 178.82 (11) |
S1—C2—C3—S2 | −5.59 (17) | S5—C38—C39—S6 | −3.72 (17) |
C12—S2—C3—C2 | −178.56 (12) | C48—S6—C39—C38 | 146.90 (12) |
C12—S2—C3—C4 | 3.15 (14) | C48—S6—C39—C40 | −35.53 (14) |
C2—C3—C4—N2 | −83 (14) | C38—C39—C40—N6 | −136 (7) |
S2—C3—C4—N2 | 95 (14) | S6—C39—C40—N6 | 47 (7) |
C2—S1—C5—C6 | −66.94 (12) | C38—S5—C41—C42 | −177.29 (11) |
S1—C5—C6—C11 | −56.29 (18) | S5—C41—C42—C43 | −123.57 (14) |
S1—C5—C6—C7 | 124.99 (14) | S5—C41—C42—C47 | 55.67 (17) |
C11—C6—C7—C8 | −1.4 (3) | C47—C42—C43—C44 | 0.6 (2) |
C5—C6—C7—C8 | 177.36 (15) | C41—C42—C43—C44 | 179.84 (15) |
C6—C7—C8—C9 | 0.4 (3) | C42—C43—C44—C45 | −1.4 (3) |
C7—C8—C9—C10 | 0.7 (3) | C43—C44—C45—C46 | 1.0 (3) |
C8—C9—C10—C11 | −0.8 (3) | C44—C45—C46—C47 | 0.3 (3) |
C9—C10—C11—C6 | −0.2 (3) | C45—C46—C47—C42 | −1.2 (3) |
C7—C6—C11—C10 | 1.3 (3) | C43—C42—C47—C46 | 0.7 (2) |
C5—C6—C11—C10 | −177.45 (17) | C41—C42—C47—C46 | −178.55 (15) |
C3—S2—C12—C13 | 168.11 (11) | C39—S6—C48—C49 | −64.92 (13) |
S2—C12—C13—C18 | −123.36 (14) | S6—C48—C49—C50 | 127.88 (14) |
S2—C12—C13—C14 | 56.52 (17) | S6—C48—C49—C54 | −54.68 (18) |
C18—C13—C14—C15 | −0.2 (2) | C54—C49—C50—C51 | −0.7 (2) |
C12—C13—C14—C15 | 179.91 (14) | C48—C49—C50—C51 | 176.74 (15) |
C13—C14—C15—C16 | −0.4 (2) | C49—C50—C51—C52 | 0.3 (3) |
C14—C15—C16—C17 | 0.2 (2) | C50—C51—C52—C53 | 0.4 (3) |
C15—C16—C17—C18 | 0.6 (3) | C51—C52—C53—C54 | −0.5 (3) |
C14—C13—C18—C17 | 1.0 (2) | C52—C53—C54—C49 | 0.0 (3) |
C12—C13—C18—C17 | −179.11 (15) | C50—C49—C54—C53 | 0.6 (2) |
C16—C17—C18—C13 | −1.2 (3) | C48—C49—C54—C53 | −176.85 (15) |
N3—C19—C20—C21 | 125 (5) | N7—C55—C56—C57 | 176 (100) |
N3—C19—C20—S3 | −54 (5) | N7—C55—C56—S7 | 1 (5) |
C23—S3—C20—C21 | −173.87 (12) | C59—S7—C56—C57 | 142.08 (12) |
C23—S3—C20—C19 | 5.80 (14) | C59—S7—C56—C55 | −42.88 (13) |
C19—C20—C21—C22 | 0.3 (2) | C55—C56—C57—C58 | 0.0 (2) |
S3—C20—C21—C22 | 180.00 (11) | S7—C56—C57—C58 | 174.96 (11) |
C19—C20—C21—S4 | 176.63 (11) | C55—C56—C57—S8 | 179.45 (11) |
S3—C20—C21—S4 | −3.70 (17) | S7—C56—C57—S8 | −5.59 (17) |
C30—S4—C21—C20 | 148.59 (12) | C66—S8—C57—C56 | 170.38 (12) |
C30—S4—C21—C22 | −35.06 (14) | C66—S8—C57—C58 | −10.18 (14) |
C20—C21—C22—N4 | −159 (5) | C56—C57—C58—N8 | 12 (12) |
S4—C21—C22—N4 | 25 (5) | S8—C57—C58—N8 | −167 (100) |
C20—S3—C23—C24 | −176.02 (11) | C56—S7—C59—C60 | −67.55 (12) |
S3—C23—C24—C25 | −125.89 (14) | S7—C59—C60—C65 | 113.72 (14) |
S3—C23—C24—C29 | 54.22 (18) | S7—C59—C60—C61 | −66.61 (17) |
C29—C24—C25—C26 | 0.7 (2) | C65—C60—C61—C62 | 0.4 (2) |
C23—C24—C25—C26 | −179.18 (15) | C59—C60—C61—C62 | −179.27 (15) |
C24—C25—C26—C27 | −0.9 (3) | C60—C61—C62—C63 | −0.1 (3) |
C25—C26—C27—C28 | 0.5 (3) | C61—C62—C63—C64 | 0.1 (3) |
C26—C27—C28—C29 | 0.1 (3) | C62—C63—C64—C65 | −0.4 (3) |
C27—C28—C29—C24 | −0.2 (3) | C61—C60—C65—C64 | −0.6 (2) |
C25—C24—C29—C28 | −0.2 (2) | C59—C60—C65—C64 | 179.03 (15) |
C23—C24—C29—C28 | 179.73 (16) | C63—C64—C65—C60 | 0.6 (3) |
C21—S4—C30—C31 | −62.35 (13) | C57—S8—C66—C67 | 179.70 (10) |
S4—C30—C31—C32 | 124.96 (14) | S8—C66—C67—C72 | −122.46 (14) |
S4—C30—C31—C36 | −56.97 (18) | S8—C66—C67—C68 | 58.74 (17) |
C36—C31—C32—C33 | −0.7 (2) | C72—C67—C68—C69 | −0.4 (2) |
C30—C31—C32—C33 | 177.41 (14) | C66—C67—C68—C69 | 178.43 (14) |
C31—C32—C33—C34 | 0.4 (3) | C67—C68—C69—C70 | −0.5 (2) |
C32—C33—C34—C35 | 0.0 (3) | C68—C69—C70—C71 | 0.6 (3) |
C33—C34—C35—C36 | 0.0 (3) | C69—C70—C71—C72 | 0.3 (3) |
C34—C35—C36—C31 | −0.3 (3) | C68—C67—C72—C71 | 1.3 (2) |
C32—C31—C36—C35 | 0.6 (2) | C66—C67—C72—C71 | −177.55 (15) |
C30—C31—C36—C35 | −177.45 (16) | C70—C71—C72—C67 | −1.3 (3) |