Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805032708/tk6272sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805032708/tk6272Isup2.hkl |
CCDC reference: 289906
Data collection: CAD-4-PC Software (Nonius, 1996); cell refinement: CAD-4-PC Software; data reduction: REDU4 (Stoe & Cie, 1987); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.
C24H30N2O2S | Z = 4 |
Mr = 410.56 | F(000) = 880 |
Triclinic, P1 | Dx = 1.201 Mg m−3 |
Hall symbol: -P 1 | Cu Kα radiation, λ = 1.54180 Å |
a = 8.921 (1) Å | Cell parameters from 25 reflections |
b = 14.303 (2) Å | θ = 3.2–20.4° |
c = 18.888 (3) Å | µ = 1.43 mm−1 |
α = 78.00 (1)° | T = 299 K |
β = 77.77 (1)° | Needle, colorless |
γ = 78.25 (1)° | 0.33 × 0.15 × 0.10 mm |
V = 2271.6 (5) Å3 |
Nonius CAD-4 diffractometer | 4265 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.038 |
Graphite monochromator | θmax = 67.9°, θmin = 2.4° |
ω/2θ scans | h = −10→1 |
Absorption correction: ψ scan (North et al., 1968) | k = −17→17 |
Tmin = 0.736, Tmax = 0.867 | l = −22→22 |
8744 measured reflections | 3 standard reflections every 120 min |
8016 independent reflections | intensity decay: 1.0% |
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)] = 0.062 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.184 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0873P)2] where P = (Fo2 + 2Fc2)/3 |
8016 reflections | (Δ/σ)max = 0.014 |
610 parameters | Δρmax = 0.33 e Å−3 |
232 restraints | Δρmin = −0.31 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 | 0.6350 (5) | 0.5684 (3) | 0.1183 (2) | 0.0524 (9) | |
C2 | 0.6594 (6) | 0.5838 (3) | 0.1840 (2) | 0.0719 (12) | |
H2 | 0.5884 | 0.6281 | 0.2093 | 0.086* | |
C3 | 0.7901 (7) | 0.5335 (4) | 0.2130 (3) | 0.0865 (15) | |
H3 | 0.8069 | 0.5461 | 0.2568 | 0.104* | |
C4 | 0.8933 (6) | 0.4664 (4) | 0.1784 (3) | 0.0847 (15) | |
H4 | 0.9778 | 0.4321 | 0.1995 | 0.102* | |
C5 | 0.8733 (5) | 0.4487 (3) | 0.1114 (3) | 0.0669 (12) | |
C6 | 0.9762 (6) | 0.3821 (3) | 0.0710 (4) | 0.0863 (16) | |
H6 | 1.0628 | 0.3454 | 0.0894 | 0.104* | |
C7 | 0.9494 (6) | 0.3715 (3) | 0.0058 (4) | 0.0859 (15) | |
H7 | 1.0172 | 0.3278 | −0.0212 | 0.103* | |
C8 | 0.8183 (5) | 0.4268 (3) | −0.0205 (3) | 0.0712 (13) | |
H8 | 0.8029 | 0.4192 | −0.0660 | 0.085* | |
C9 | 0.7431 (5) | 0.5004 (3) | 0.0802 (2) | 0.0532 (10) | |
C10 | 0.5877 (4) | 0.7856 (2) | 0.0071 (2) | 0.0469 (9) | |
C11 | 0.6871 (5) | 0.8394 (3) | 0.0246 (2) | 0.0601 (11) | |
C12 | 0.7872 (5) | 0.8824 (3) | −0.0332 (3) | 0.0743 (13) | |
H12 | 0.8541 | 0.9175 | −0.0225 | 0.089* | |
C13 | 0.7945 (6) | 0.8769 (3) | −0.1058 (3) | 0.0750 (14) | |
C14 | 0.6989 (5) | 0.8225 (3) | −0.1206 (2) | 0.0631 (11) | |
H14 | 0.7028 | 0.8179 | −0.1693 | 0.076* | |
C15 | 0.5955 (5) | 0.7736 (2) | −0.0662 (2) | 0.0517 (9) | |
C16 | 0.6918 (6) | 0.8584 (4) | 0.1005 (3) | 0.0795 (14) | |
H16 | 0.6248 | 0.8180 | 0.1366 | 0.095* | |
C17 | 0.8513 (9) | 0.8316 (6) | 0.1199 (4) | 0.176 (4) | |
H17A | 0.9203 | 0.8695 | 0.0850 | 0.211* | |
H17B | 0.8888 | 0.7640 | 0.1187 | 0.211* | |
H17C | 0.8470 | 0.8442 | 0.1683 | 0.211* | |
C18 | 0.6265 (10) | 0.9618 (4) | 0.1072 (3) | 0.144 (3) | |
H18A | 0.5220 | 0.9768 | 0.0975 | 0.173* | |
H18B | 0.6894 | 1.0034 | 0.0723 | 0.173* | |
H18C | 0.6260 | 0.9714 | 0.1560 | 0.173* | |
C19A | 0.9206 (17) | 0.9311 (9) | −0.1584 (7) | 0.104 (4) | 0.60 |
H19A | 0.9931 | 0.9242 | −0.1246 | 0.125* | 0.60 |
C19B | 0.883 (2) | 0.9246 (13) | −0.1808 (9) | 0.101 (4) | 0.40 |
H19B | 0.9615 | 0.9371 | −0.1564 | 0.121* | 0.40 |
C20A | 0.8864 (19) | 1.0308 (9) | −0.1733 (8) | 0.117 (4) | 0.60 |
H20A | 0.9490 | 1.0543 | −0.2190 | 0.141* | 0.60 |
H20B | 0.9080 | 1.0571 | −0.1345 | 0.141* | 0.60 |
H20C | 0.7784 | 1.0504 | −0.1769 | 0.141* | 0.60 |
C20B | 0.831 (3) | 1.0184 (15) | −0.1968 (13) | 0.131 (7) | 0.40 |
H20D | 0.8489 | 1.0508 | −0.1605 | 0.157* | 0.40 |
H20E | 0.7210 | 1.0285 | −0.1972 | 0.157* | 0.40 |
H20F | 0.8840 | 1.0441 | −0.2444 | 0.157* | 0.40 |
C21A | 1.018 (2) | 0.8800 (11) | −0.2111 (11) | 0.124 (5) | 0.60 |
H21A | 0.9610 | 0.8391 | −0.2255 | 0.149* | 0.60 |
H21B | 1.1048 | 0.8409 | −0.1906 | 0.149* | 0.60 |
H21C | 1.0552 | 0.9250 | −0.2533 | 0.149* | 0.60 |
C21B | 0.997 (3) | 0.8572 (18) | −0.2195 (16) | 0.088 (4) | 0.40 |
H21D | 0.9455 | 0.8228 | −0.2432 | 0.106* | 0.40 |
H21E | 1.0532 | 0.8118 | −0.1852 | 0.106* | 0.40 |
H21F | 1.0679 | 0.8919 | −0.2558 | 0.106* | 0.40 |
C22 | 0.5008 (5) | 0.7144 (3) | −0.0924 (2) | 0.0559 (10) | |
H22 | 0.4503 | 0.6739 | −0.0490 | 0.067* | |
C23 | 0.3747 (6) | 0.7795 (4) | −0.1303 (3) | 0.0918 (16) | |
H23A | 0.4212 | 0.8212 | −0.1723 | 0.110* | |
H23B | 0.3066 | 0.8181 | −0.0968 | 0.110* | |
H23C | 0.3163 | 0.7406 | −0.1460 | 0.110* | |
C24 | 0.6035 (6) | 0.6470 (3) | −0.1433 (2) | 0.0747 (13) | |
H24A | 0.6799 | 0.6038 | −0.1179 | 0.090* | |
H24B | 0.6548 | 0.6850 | −0.1862 | 0.090* | |
H24C | 0.5401 | 0.6100 | −0.1578 | 0.090* | |
N1 | 0.5015 (4) | 0.6142 (2) | 0.08743 (18) | 0.0533 (8) | |
H1N | 0.495 (5) | 0.597 (3) | 0.048 (2) | 0.064* | |
N2 | 0.7155 (4) | 0.4887 (2) | 0.01444 (18) | 0.0545 (8) | |
O1 | 0.3031 (3) | 0.74917 (19) | 0.04556 (16) | 0.0670 (8) | |
O2 | 0.4323 (4) | 0.7604 (2) | 0.14451 (15) | 0.0770 (9) | |
S1 | 0.44275 (12) | 0.73255 (7) | 0.07515 (5) | 0.0543 (3) | |
C25 | 0.0462 (5) | 0.3894 (3) | 0.3808 (2) | 0.0558 (10) | |
C26 | −0.0581 (5) | 0.3682 (4) | 0.4433 (2) | 0.0737 (13) | |
H26 | −0.0635 | 0.3040 | 0.4649 | 0.088* | |
C27 | −0.1579 (6) | 0.4441 (5) | 0.4753 (3) | 0.0879 (16) | |
H27 | −0.2290 | 0.4293 | 0.5180 | 0.106* | |
C28 | −0.1524 (6) | 0.5378 (5) | 0.4451 (3) | 0.0906 (16) | |
H28 | −0.2195 | 0.5866 | 0.4673 | 0.109* | |
C29 | −0.0473 (5) | 0.5624 (4) | 0.3812 (3) | 0.0712 (12) | |
C30 | −0.0311 (7) | 0.6579 (4) | 0.3470 (4) | 0.0982 (18) | |
H30 | −0.0933 | 0.7101 | 0.3669 | 0.118* | |
C31 | 0.0759 (8) | 0.6736 (4) | 0.2847 (4) | 0.1029 (19) | |
H31 | 0.0867 | 0.7364 | 0.2615 | 0.124* | |
C32 | 0.1689 (7) | 0.5949 (4) | 0.2560 (3) | 0.0859 (15) | |
H32 | 0.2414 | 0.6072 | 0.2133 | 0.103* | |
C33 | 0.0530 (5) | 0.4871 (3) | 0.3485 (2) | 0.0576 (10) | |
C34 | 0.4329 (5) | 0.2595 (3) | 0.4333 (2) | 0.0517 (9) | |
C35 | 0.3114 (4) | 0.2045 (2) | 0.44700 (19) | 0.0465 (9) | |
C36 | 0.2748 (5) | 0.1455 (3) | 0.5167 (2) | 0.0519 (9) | |
C37 | 0.3548 (5) | 0.1518 (3) | 0.5706 (2) | 0.0626 (11) | |
H37 | 0.3296 | 0.1155 | 0.6171 | 0.075* | |
C38 | 0.4685 (5) | 0.2076 (3) | 0.5603 (2) | 0.0649 (11) | |
C39 | 0.5055 (5) | 0.2601 (3) | 0.4907 (2) | 0.0611 (11) | |
H39 | 0.5832 | 0.2977 | 0.4821 | 0.073* | |
C40 | 0.4955 (5) | 0.3177 (3) | 0.3593 (2) | 0.0605 (11) | |
H40 | 0.4309 | 0.3149 | 0.3240 | 0.073* | |
C41 | 0.4872 (6) | 0.4237 (3) | 0.3638 (3) | 0.0832 (14) | |
H41A | 0.5487 | 0.4281 | 0.3987 | 0.100* | |
H41B | 0.3811 | 0.4520 | 0.3793 | 0.100* | |
H41C | 0.5267 | 0.4580 | 0.3164 | 0.100* | |
C42 | 0.6632 (6) | 0.2729 (4) | 0.3306 (3) | 0.0918 (16) | |
H42A | 0.6666 | 0.2069 | 0.3261 | 0.110* | |
H42B | 0.7287 | 0.2749 | 0.3644 | 0.110* | |
H42C | 0.6994 | 0.3091 | 0.2834 | 0.110* | |
C43A | 0.552 (2) | 0.2142 (9) | 0.6211 (7) | 0.099 (3) | 0.60 |
H43A | 0.6519 | 0.2200 | 0.5883 | 0.118* | 0.60 |
C43B | 0.566 (3) | 0.2054 (15) | 0.6176 (10) | 0.108 (4) | 0.40 |
H43B | 0.6769 | 0.2080 | 0.6016 | 0.130* | 0.40 |
C44A | 0.5270 (14) | 0.3128 (7) | 0.6379 (6) | 0.107 (3) | 0.60 |
H44A | 0.5850 | 0.3130 | 0.6753 | 0.129* | 0.60 |
H44B | 0.4183 | 0.3331 | 0.6551 | 0.129* | 0.60 |
H44C | 0.5616 | 0.3565 | 0.5943 | 0.129* | 0.60 |
C44B | 0.475 (3) | 0.2672 (15) | 0.6690 (10) | 0.133 (5) | 0.40 |
H44D | 0.4683 | 0.3338 | 0.6454 | 0.159* | 0.40 |
H44E | 0.5235 | 0.2573 | 0.7112 | 0.159* | 0.40 |
H44F | 0.3717 | 0.2513 | 0.6842 | 0.159* | 0.40 |
C45A | 0.6095 (17) | 0.1179 (9) | 0.6627 (7) | 0.143 (4) | 0.60 |
H45A | 0.6690 | 0.0769 | 0.6288 | 0.171* | 0.60 |
H45B | 0.5226 | 0.0889 | 0.6910 | 0.171* | 0.60 |
H45C | 0.6739 | 0.1258 | 0.6950 | 0.171* | 0.60 |
C45B | 0.513 (3) | 0.1483 (15) | 0.6909 (9) | 0.129 (4) | 0.40 |
H45D | 0.5485 | 0.0805 | 0.6900 | 0.155* | 0.40 |
H45E | 0.4010 | 0.1604 | 0.7022 | 0.155* | 0.40 |
H45F | 0.5540 | 0.1673 | 0.7276 | 0.155* | 0.40 |
C46A | 0.1725 (18) | 0.0665 (9) | 0.5388 (12) | 0.069 (3) | 0.50 |
H46A | 0.1092 | 0.0673 | 0.5020 | 0.082* | 0.50 |
C46B | 0.1608 (17) | 0.0754 (9) | 0.5324 (11) | 0.064 (3) | 0.50 |
H46B | 0.1156 | 0.0975 | 0.4876 | 0.077* | 0.50 |
C47A | 0.0809 (17) | 0.0605 (9) | 0.6157 (7) | 0.103 (4) | 0.50 |
H47A | 0.0018 | 0.1169 | 0.6186 | 0.123* | 0.50 |
H47B | 0.1492 | 0.0574 | 0.6495 | 0.123* | 0.50 |
H47C | 0.0331 | 0.0035 | 0.6282 | 0.123* | 0.50 |
C47B | 0.0193 (13) | 0.0998 (9) | 0.5861 (7) | 0.092 (3) | 0.50 |
H47D | −0.0439 | 0.1571 | 0.5649 | 0.110* | 0.50 |
H47E | 0.0478 | 0.1112 | 0.6294 | 0.110* | 0.50 |
H47F | −0.0382 | 0.0470 | 0.5989 | 0.110* | 0.50 |
C48A | 0.2505 (14) | −0.0332 (7) | 0.5672 (6) | 0.086 (3) | 0.50 |
H48A | 0.3260 | −0.0286 | 0.5953 | 0.104* | 0.50 |
H48B | 0.3015 | −0.0654 | 0.5266 | 0.104* | 0.50 |
H48C | 0.1741 | −0.0694 | 0.5980 | 0.104* | 0.50 |
C48B | 0.2501 (16) | −0.0172 (8) | 0.5150 (7) | 0.100 (3) | 0.50 |
H48D | 0.1826 | −0.0647 | 0.5262 | 0.120* | 0.50 |
H48E | 0.3316 | −0.0383 | 0.5437 | 0.120* | 0.50 |
H48F | 0.2948 | −0.0094 | 0.4636 | 0.120* | 0.50 |
N3 | 0.1505 (4) | 0.3211 (2) | 0.34277 (18) | 0.0609 (9) | |
H3N | 0.209 (4) | 0.350 (3) | 0.3065 (15) | 0.073* | |
N4 | 0.1602 (4) | 0.5040 (3) | 0.28577 (19) | 0.0671 (9) | |
O3 | 0.0764 (4) | 0.1639 (2) | 0.40115 (17) | 0.0913 (11) | |
O4 | 0.3225 (4) | 0.1740 (2) | 0.31366 (15) | 0.0783 (9) | |
S2 | 0.21175 (14) | 0.20755 (7) | 0.37358 (6) | 0.0610 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.057 (3) | 0.052 (2) | 0.048 (2) | −0.0167 (19) | −0.0110 (19) | 0.0014 (17) |
C2 | 0.086 (3) | 0.073 (3) | 0.058 (3) | −0.016 (3) | −0.019 (3) | −0.004 (2) |
C3 | 0.098 (4) | 0.105 (4) | 0.062 (3) | −0.028 (3) | −0.032 (3) | 0.004 (3) |
C4 | 0.075 (4) | 0.090 (4) | 0.092 (4) | −0.027 (3) | −0.045 (3) | 0.021 (3) |
C5 | 0.056 (3) | 0.056 (3) | 0.087 (3) | −0.021 (2) | −0.018 (3) | 0.009 (2) |
C6 | 0.060 (3) | 0.056 (3) | 0.139 (5) | −0.010 (2) | −0.032 (3) | 0.005 (3) |
C7 | 0.055 (3) | 0.064 (3) | 0.139 (5) | −0.008 (2) | −0.007 (3) | −0.032 (3) |
C8 | 0.059 (3) | 0.062 (3) | 0.099 (3) | −0.014 (2) | −0.006 (3) | −0.032 (2) |
C9 | 0.051 (2) | 0.045 (2) | 0.062 (2) | −0.0165 (18) | −0.013 (2) | 0.0047 (18) |
C10 | 0.049 (2) | 0.0353 (18) | 0.056 (2) | −0.0039 (16) | −0.0079 (18) | −0.0105 (16) |
C11 | 0.057 (3) | 0.049 (2) | 0.075 (3) | −0.005 (2) | −0.012 (2) | −0.018 (2) |
C12 | 0.063 (3) | 0.058 (3) | 0.108 (4) | −0.022 (2) | 0.002 (3) | −0.033 (3) |
C13 | 0.079 (3) | 0.047 (2) | 0.091 (3) | −0.022 (2) | 0.022 (3) | −0.020 (2) |
C14 | 0.075 (3) | 0.048 (2) | 0.057 (2) | −0.010 (2) | 0.006 (2) | −0.0086 (18) |
C15 | 0.057 (3) | 0.042 (2) | 0.054 (2) | −0.0086 (18) | −0.0077 (19) | −0.0058 (17) |
C16 | 0.084 (4) | 0.081 (3) | 0.087 (3) | −0.029 (3) | −0.020 (3) | −0.027 (3) |
C17 | 0.150 (7) | 0.237 (10) | 0.183 (8) | 0.021 (6) | −0.091 (6) | −0.119 (7) |
C18 | 0.212 (8) | 0.109 (5) | 0.109 (5) | 0.022 (5) | −0.023 (5) | −0.067 (4) |
C19A | 0.133 (8) | 0.077 (4) | 0.104 (7) | −0.059 (5) | 0.030 (6) | −0.030 (5) |
C19B | 0.119 (8) | 0.068 (5) | 0.118 (8) | −0.071 (5) | 0.046 (7) | −0.034 (5) |
C20A | 0.153 (10) | 0.078 (4) | 0.122 (8) | −0.059 (5) | 0.011 (7) | −0.017 (5) |
C20B | 0.124 (12) | 0.099 (7) | 0.126 (11) | −0.026 (8) | 0.044 (10) | 0.021 (9) |
C21A | 0.110 (8) | 0.097 (7) | 0.130 (9) | −0.026 (7) | 0.051 (7) | −0.006 (6) |
C21B | 0.090 (8) | 0.102 (8) | 0.086 (8) | −0.065 (6) | 0.024 (6) | −0.040 (6) |
C22 | 0.064 (3) | 0.054 (2) | 0.051 (2) | −0.011 (2) | −0.014 (2) | −0.0064 (18) |
C23 | 0.098 (4) | 0.088 (4) | 0.100 (4) | −0.016 (3) | −0.046 (3) | −0.010 (3) |
C24 | 0.104 (4) | 0.067 (3) | 0.059 (3) | −0.027 (3) | −0.012 (3) | −0.014 (2) |
N1 | 0.061 (2) | 0.0504 (19) | 0.0504 (19) | −0.0107 (16) | −0.0109 (17) | −0.0098 (15) |
N2 | 0.050 (2) | 0.0460 (18) | 0.068 (2) | −0.0116 (15) | −0.0064 (17) | −0.0114 (15) |
O1 | 0.0439 (16) | 0.0647 (18) | 0.088 (2) | 0.0001 (13) | −0.0097 (15) | −0.0156 (15) |
O2 | 0.092 (2) | 0.080 (2) | 0.0608 (18) | −0.0193 (17) | 0.0079 (16) | −0.0329 (15) |
S1 | 0.0537 (6) | 0.0495 (5) | 0.0568 (6) | −0.0066 (5) | 0.0015 (5) | −0.0164 (4) |
C25 | 0.049 (2) | 0.072 (3) | 0.047 (2) | −0.005 (2) | −0.0137 (19) | −0.011 (2) |
C26 | 0.064 (3) | 0.096 (4) | 0.059 (3) | −0.016 (3) | −0.010 (2) | −0.006 (2) |
C27 | 0.062 (3) | 0.137 (5) | 0.066 (3) | −0.017 (3) | 0.000 (3) | −0.031 (3) |
C28 | 0.066 (3) | 0.121 (5) | 0.091 (4) | 0.005 (3) | −0.015 (3) | −0.049 (4) |
C29 | 0.062 (3) | 0.085 (3) | 0.074 (3) | 0.001 (3) | −0.028 (3) | −0.027 (3) |
C30 | 0.103 (5) | 0.073 (4) | 0.127 (5) | 0.003 (3) | −0.038 (4) | −0.036 (4) |
C31 | 0.121 (5) | 0.064 (3) | 0.128 (5) | −0.012 (3) | −0.048 (4) | −0.004 (3) |
C32 | 0.103 (4) | 0.068 (3) | 0.084 (3) | −0.019 (3) | −0.024 (3) | 0.005 (3) |
C33 | 0.052 (3) | 0.070 (3) | 0.055 (2) | −0.006 (2) | −0.023 (2) | −0.012 (2) |
C34 | 0.056 (2) | 0.049 (2) | 0.050 (2) | −0.0090 (18) | −0.0082 (19) | −0.0100 (17) |
C35 | 0.053 (2) | 0.0406 (19) | 0.0429 (19) | −0.0056 (17) | −0.0061 (17) | −0.0062 (15) |
C36 | 0.057 (2) | 0.046 (2) | 0.049 (2) | −0.0074 (18) | −0.0057 (19) | −0.0055 (17) |
C37 | 0.075 (3) | 0.059 (3) | 0.048 (2) | −0.004 (2) | −0.014 (2) | −0.0019 (19) |
C38 | 0.077 (3) | 0.064 (3) | 0.058 (3) | −0.002 (2) | −0.027 (2) | −0.014 (2) |
C39 | 0.068 (3) | 0.058 (2) | 0.062 (3) | −0.012 (2) | −0.018 (2) | −0.011 (2) |
C40 | 0.063 (3) | 0.070 (3) | 0.047 (2) | −0.020 (2) | −0.006 (2) | −0.0023 (19) |
C41 | 0.099 (4) | 0.070 (3) | 0.078 (3) | −0.029 (3) | −0.019 (3) | 0.011 (2) |
C42 | 0.074 (3) | 0.108 (4) | 0.081 (3) | −0.016 (3) | 0.010 (3) | −0.011 (3) |
C43A | 0.130 (6) | 0.110 (5) | 0.071 (5) | −0.012 (5) | −0.053 (5) | −0.022 (4) |
C43B | 0.140 (7) | 0.117 (7) | 0.080 (6) | −0.014 (6) | −0.053 (6) | −0.017 (5) |
C44A | 0.149 (8) | 0.123 (6) | 0.077 (6) | −0.056 (6) | −0.034 (6) | −0.033 (5) |
C44B | 0.157 (10) | 0.150 (8) | 0.096 (9) | 0.005 (9) | −0.054 (8) | −0.032 (7) |
C45A | 0.160 (10) | 0.141 (6) | 0.129 (9) | 0.007 (7) | −0.083 (7) | −0.001 (6) |
C45B | 0.165 (11) | 0.150 (8) | 0.084 (7) | −0.023 (9) | −0.062 (8) | −0.005 (7) |
C46A | 0.078 (5) | 0.061 (5) | 0.063 (5) | −0.024 (5) | −0.009 (5) | 0.004 (4) |
C46B | 0.077 (5) | 0.057 (4) | 0.053 (5) | −0.018 (4) | −0.011 (4) | 0.009 (4) |
C47A | 0.116 (9) | 0.092 (7) | 0.090 (7) | −0.045 (6) | 0.023 (6) | −0.010 (6) |
C47B | 0.068 (6) | 0.084 (7) | 0.102 (8) | −0.016 (5) | 0.005 (5) | 0.013 (5) |
C48A | 0.100 (6) | 0.056 (5) | 0.091 (7) | −0.026 (4) | −0.001 (6) | 0.010 (5) |
C48B | 0.118 (7) | 0.057 (5) | 0.121 (8) | −0.026 (5) | −0.001 (7) | −0.017 (6) |
N3 | 0.067 (2) | 0.058 (2) | 0.053 (2) | −0.0106 (18) | −0.0096 (18) | 0.0015 (16) |
N4 | 0.071 (2) | 0.071 (2) | 0.057 (2) | −0.011 (2) | −0.0162 (19) | −0.0027 (18) |
O3 | 0.109 (3) | 0.096 (2) | 0.086 (2) | −0.058 (2) | −0.044 (2) | 0.0155 (18) |
O4 | 0.120 (3) | 0.0643 (18) | 0.0507 (16) | −0.0041 (18) | −0.0130 (17) | −0.0236 (14) |
S2 | 0.0819 (8) | 0.0561 (6) | 0.0520 (6) | −0.0217 (6) | −0.0208 (5) | −0.0060 (5) |
C1—C2 | 1.372 (5) | C27—C28 | 1.349 (7) |
C1—N1 | 1.416 (5) | C27—H27 | 0.9300 |
C1—C9 | 1.417 (5) | C28—C29 | 1.392 (7) |
C2—C3 | 1.394 (7) | C28—H28 | 0.9300 |
C2—H2 | 0.9300 | C29—C30 | 1.407 (7) |
C3—C4 | 1.356 (7) | C29—C33 | 1.412 (6) |
C3—H3 | 0.9300 | C30—C31 | 1.359 (8) |
C4—C5 | 1.395 (7) | C30—H30 | 0.9300 |
C4—H4 | 0.9300 | C31—C32 | 1.390 (7) |
C5—C6 | 1.408 (7) | C31—H31 | 0.9300 |
C5—C9 | 1.415 (6) | C32—N4 | 1.315 (5) |
C6—C7 | 1.346 (7) | C32—H32 | 0.9300 |
C6—H6 | 0.9300 | C33—N4 | 1.368 (5) |
C7—C8 | 1.395 (7) | C34—C39 | 1.377 (5) |
C7—H7 | 0.9300 | C34—C35 | 1.416 (5) |
C8—N2 | 1.310 (5) | C34—C40 | 1.528 (5) |
C8—H8 | 0.9300 | C35—C36 | 1.420 (5) |
C9—N2 | 1.366 (5) | C35—S2 | 1.788 (4) |
C10—C11 | 1.413 (5) | C36—C37 | 1.389 (5) |
C10—C15 | 1.417 (5) | C36—C46B | 1.514 (12) |
C10—S1 | 1.785 (4) | C36—C46A | 1.532 (11) |
C11—C12 | 1.378 (6) | C37—C38 | 1.373 (6) |
C11—C16 | 1.525 (6) | C37—H37 | 0.9300 |
C12—C13 | 1.376 (6) | C38—C39 | 1.382 (6) |
C12—H12 | 0.9300 | C38—C43B | 1.515 (15) |
C13—C14 | 1.368 (6) | C38—C43A | 1.523 (10) |
C13—C19A | 1.554 (10) | C39—H39 | 0.9300 |
C13—C19B | 1.561 (13) | C40—C41 | 1.524 (6) |
C14—C15 | 1.399 (5) | C40—C42 | 1.534 (6) |
C14—H14 | 0.9300 | C40—H40 | 0.9800 |
C15—C22 | 1.523 (5) | C41—H41A | 0.9600 |
C16—C18 | 1.495 (7) | C41—H41B | 0.9600 |
C16—C17 | 1.499 (8) | C41—H41C | 0.9600 |
C16—H16 | 0.9800 | C42—H42A | 0.9600 |
C17—H17A | 0.9600 | C42—H42B | 0.9600 |
C17—H17B | 0.9600 | C42—H42C | 0.9600 |
C17—H17C | 0.9600 | C43A—C44A | 1.472 (12) |
C18—H18A | 0.9600 | C43A—C45A | 1.486 (13) |
C18—H18B | 0.9600 | C43A—H43A | 0.9800 |
C18—H18C | 0.9600 | C43B—C44B | 1.454 (17) |
C19A—C20A | 1.377 (11) | C43B—C45B | 1.488 (18) |
C19A—C21A | 1.399 (11) | C43B—H43B | 0.9800 |
C19A—H19A | 0.9800 | C44A—H44A | 0.9600 |
C19B—C20B | 1.322 (14) | C44A—H44B | 0.9600 |
C19B—C21B | 1.441 (14) | C44A—H44C | 0.9600 |
C19B—H19B | 0.9800 | C44B—H44D | 0.9600 |
C20A—H20A | 0.9600 | C44B—H44E | 0.9600 |
C20A—H20B | 0.9600 | C44B—H44F | 0.9600 |
C20A—H20C | 0.9600 | C45A—H45A | 0.9600 |
C20B—H20D | 0.9600 | C45A—H45B | 0.9600 |
C20B—H20E | 0.9600 | C45A—H45C | 0.9600 |
C20B—H20F | 0.9600 | C45B—H45D | 0.9600 |
C21A—H21A | 0.9600 | C45B—H45E | 0.9600 |
C21A—H21B | 0.9600 | C45B—H45F | 0.9600 |
C21A—H21C | 0.9600 | C46A—C48A | 1.497 (14) |
C21B—H21D | 0.9600 | C46A—C47A | 1.504 (14) |
C21B—H21E | 0.9600 | C46A—H46A | 0.9800 |
C21B—H21F | 0.9600 | C46B—C48B | 1.462 (12) |
C22—C23 | 1.511 (6) | C46B—C47B | 1.472 (12) |
C22—C24 | 1.532 (5) | C46B—H46B | 0.9800 |
C22—H22 | 0.9800 | C47A—H47A | 0.9600 |
C23—H23A | 0.9600 | C47A—H47B | 0.9600 |
C23—H23B | 0.9600 | C47A—H47C | 0.9600 |
C23—H23C | 0.9600 | C47B—H47D | 0.9600 |
C24—H24A | 0.9600 | C47B—H47E | 0.9600 |
C24—H24B | 0.9600 | C47B—H47F | 0.9600 |
C24—H24C | 0.9600 | C48A—H48A | 0.9600 |
N1—S1 | 1.650 (3) | C48A—H48B | 0.9600 |
N1—H1N | 0.85 (4) | C48A—H48C | 0.9600 |
O1—S1 | 1.428 (3) | C48B—H48D | 0.9600 |
O2—S1 | 1.426 (3) | C48B—H48E | 0.9600 |
C25—C26 | 1.361 (6) | C48B—H48F | 0.9600 |
C25—N3 | 1.406 (5) | N3—S2 | 1.629 (3) |
C25—C33 | 1.412 (5) | N3—H3N | 0.854 (10) |
C26—C27 | 1.409 (7) | O3—S2 | 1.422 (3) |
C26—H26 | 0.9300 | O4—S2 | 1.431 (3) |
C2—C1—N1 | 123.1 (4) | C29—C28—H28 | 119.6 |
C2—C1—C9 | 119.6 (4) | C28—C29—C30 | 124.6 (5) |
N1—C1—C9 | 117.2 (3) | C28—C29—C33 | 118.6 (5) |
C1—C2—C3 | 120.4 (5) | C30—C29—C33 | 116.9 (5) |
C1—C2—H2 | 119.8 | C31—C30—C29 | 119.6 (5) |
C3—C2—H2 | 119.8 | C31—C30—H30 | 120.2 |
C4—C3—C2 | 121.1 (5) | C29—C30—H30 | 120.2 |
C4—C3—H3 | 119.5 | C30—C31—C32 | 119.5 (5) |
C2—C3—H3 | 119.5 | C30—C31—H31 | 120.2 |
C3—C4—C5 | 120.4 (5) | C32—C31—H31 | 120.2 |
C3—C4—H4 | 119.8 | N4—C32—C31 | 123.7 (5) |
C5—C4—H4 | 119.8 | N4—C32—H32 | 118.2 |
C4—C5—C6 | 124.2 (5) | C31—C32—H32 | 118.2 |
C4—C5—C9 | 119.4 (5) | N4—C33—C25 | 117.2 (4) |
C6—C5—C9 | 116.4 (5) | N4—C33—C29 | 122.8 (4) |
C7—C6—C5 | 120.1 (5) | C25—C33—C29 | 120.0 (4) |
C7—C6—H6 | 120.0 | C39—C34—C35 | 118.3 (4) |
C5—C6—H6 | 120.0 | C39—C34—C40 | 115.8 (4) |
C6—C7—C8 | 119.0 (5) | C35—C34—C40 | 125.9 (3) |
C6—C7—H7 | 120.5 | C34—C35—C36 | 120.3 (3) |
C8—C7—H7 | 120.5 | C34—C35—S2 | 118.4 (3) |
N2—C8—C7 | 124.6 (5) | C36—C35—S2 | 121.3 (3) |
N2—C8—H8 | 117.7 | C37—C36—C35 | 116.4 (4) |
C7—C8—H8 | 117.7 | C37—C36—C46B | 120.2 (9) |
N2—C9—C5 | 123.3 (4) | C35—C36—C46B | 123.3 (9) |
N2—C9—C1 | 117.6 (4) | C37—C36—C46A | 114.2 (10) |
C5—C9—C1 | 119.1 (4) | C35—C36—C46A | 128.9 (10) |
C11—C10—C15 | 121.2 (3) | C46B—C36—C46A | 7.0 (16) |
C11—C10—S1 | 122.2 (3) | C38—C37—C36 | 124.8 (4) |
C15—C10—S1 | 116.7 (3) | C38—C37—H37 | 117.6 |
C12—C11—C10 | 116.9 (4) | C36—C37—H37 | 117.6 |
C12—C11—C16 | 116.0 (4) | C37—C38—C39 | 116.8 (4) |
C10—C11—C16 | 127.0 (4) | C37—C38—C43B | 123.8 (10) |
C13—C12—C11 | 124.3 (4) | C39—C38—C43B | 119.1 (11) |
C13—C12—H12 | 117.9 | C37—C38—C43A | 123.4 (8) |
C11—C12—H12 | 117.9 | C39—C38—C43A | 119.9 (8) |
C14—C13—C12 | 117.3 (4) | C43B—C38—C43A | 6.4 (14) |
C14—C13—C19A | 130.0 (6) | C34—C39—C38 | 123.2 (4) |
C12—C13—C19A | 112.6 (6) | C34—C39—H39 | 118.4 |
C14—C13—C19B | 107.7 (8) | C38—C39—H39 | 118.4 |
C12—C13—C19B | 134.9 (8) | C41—C40—C34 | 111.8 (3) |
C19A—C13—C19B | 23.1 (11) | C41—C40—C42 | 110.1 (4) |
C13—C14—C15 | 123.5 (4) | C34—C40—C42 | 110.6 (4) |
C13—C14—H14 | 118.3 | C41—C40—H40 | 108.1 |
C15—C14—H14 | 118.3 | C34—C40—H40 | 108.1 |
C14—C15—C10 | 116.8 (3) | C42—C40—H40 | 108.1 |
C14—C15—C22 | 116.4 (3) | C40—C41—H41A | 109.5 |
C10—C15—C22 | 126.8 (3) | C40—C41—H41B | 109.5 |
C18—C16—C17 | 110.4 (5) | H41A—C41—H41B | 109.5 |
C18—C16—C11 | 110.8 (4) | C40—C41—H41C | 109.5 |
C17—C16—C11 | 113.1 (5) | H41A—C41—H41C | 109.5 |
C18—C16—H16 | 107.4 | H41B—C41—H41C | 109.5 |
C17—C16—H16 | 107.4 | C40—C42—H42A | 109.5 |
C11—C16—H16 | 107.4 | C40—C42—H42B | 109.5 |
C16—C17—H17A | 109.5 | H42A—C42—H42B | 109.5 |
C16—C17—H17B | 109.5 | C40—C42—H42C | 109.5 |
H17A—C17—H17B | 109.5 | H42A—C42—H42C | 109.5 |
C16—C17—H17C | 109.5 | H42B—C42—H42C | 109.5 |
H17A—C17—H17C | 109.5 | C44A—C43A—C45A | 131.9 (10) |
H17B—C17—H17C | 109.5 | C44A—C43A—C38 | 113.1 (9) |
C16—C18—H18A | 109.5 | C45A—C43A—C38 | 113.1 (10) |
C16—C18—H18B | 109.5 | C44A—C43A—H43A | 94.5 |
H18A—C18—H18B | 109.5 | C45A—C43A—H43A | 94.4 |
C16—C18—H18C | 109.5 | C38—C43A—H43A | 94.5 |
H18A—C18—H18C | 109.5 | C44B—C43B—C45B | 68.0 (15) |
H18B—C18—H18C | 109.5 | C44B—C43B—C38 | 107.5 (17) |
C20A—C19A—C21A | 120.2 (12) | C45B—C43B—C38 | 114.2 (18) |
C20A—C19A—C13 | 117.2 (10) | C44B—C43B—H43B | 118.8 |
C21A—C19A—C13 | 115.6 (10) | C45B—C43B—H43B | 118.8 |
C20A—C19A—H19A | 98.9 | C38—C43B—H43B | 118.8 |
C21A—C19A—H19A | 98.9 | C43A—C44A—H44A | 109.5 |
C13—C19A—H19A | 98.9 | C43A—C44A—H44B | 109.5 |
C20B—C19B—C21B | 133.6 (17) | H44A—C44A—H44B | 109.5 |
C20B—C19B—C13 | 112.2 (14) | C43A—C44A—H44C | 109.5 |
C21B—C19B—C13 | 114.1 (16) | H44A—C44A—H44C | 109.5 |
C20B—C19B—H19B | 91.0 | H44B—C44A—H44C | 109.5 |
C21B—C19B—H19B | 91.0 | C43B—C44B—H44D | 109.5 |
C13—C19B—H19B | 91.0 | C43B—C44B—H44E | 109.5 |
C19A—C20A—H20A | 109.5 | H44D—C44B—H44E | 109.5 |
C19A—C20A—H20B | 109.5 | C43B—C44B—H44F | 109.5 |
H20A—C20A—H20B | 109.5 | H44D—C44B—H44F | 109.5 |
C19A—C20A—H20C | 109.5 | H44E—C44B—H44F | 109.5 |
H20A—C20A—H20C | 109.5 | C43A—C45A—H45A | 109.5 |
H20B—C20A—H20C | 109.5 | C43A—C45A—H45B | 109.5 |
C19B—C20B—H20D | 109.5 | H45A—C45A—H45B | 109.5 |
C19B—C20B—H20E | 109.5 | C43A—C45A—H45C | 109.5 |
H20D—C20B—H20E | 109.5 | H45A—C45A—H45C | 109.5 |
C19B—C20B—H20F | 109.5 | H45B—C45A—H45C | 109.5 |
H20D—C20B—H20F | 109.5 | C43B—C45B—H45D | 109.5 |
H20E—C20B—H20F | 109.5 | C43B—C45B—H45E | 109.5 |
C19A—C21A—H21A | 109.5 | H45D—C45B—H45E | 109.5 |
C19A—C21A—H21B | 109.5 | C43B—C45B—H45F | 109.5 |
H21A—C21A—H21B | 109.5 | H45D—C45B—H45F | 109.5 |
C19A—C21A—H21C | 109.5 | H45E—C45B—H45F | 109.5 |
H21A—C21A—H21C | 109.5 | C48A—C46A—C47A | 83.9 (12) |
H21B—C21A—H21C | 109.5 | C48A—C46A—C36 | 116.2 (12) |
C19B—C21B—H21D | 109.5 | C47A—C46A—C36 | 114.4 (13) |
C19B—C21B—H21E | 109.5 | C48A—C46A—H46A | 113.1 |
H21D—C21B—H21E | 109.5 | C47A—C46A—H46A | 113.1 |
C19B—C21B—H21F | 109.5 | C36—C46A—H46A | 113.1 |
H21D—C21B—H21F | 109.5 | C48B—C46B—C47B | 132.3 (11) |
H21E—C21B—H21F | 109.5 | C48B—C46B—C36 | 106.8 (9) |
C23—C22—C15 | 111.0 (3) | C47B—C46B—C36 | 114.7 (11) |
C23—C22—C24 | 110.1 (4) | C48B—C46B—H46B | 98.2 |
C15—C22—C24 | 111.9 (3) | C47B—C46B—H46B | 98.2 |
C23—C22—H22 | 107.9 | C36—C46B—H46B | 98.2 |
C15—C22—H22 | 107.9 | C46A—C47A—H47A | 109.5 |
C24—C22—H22 | 107.9 | C46A—C47A—H47B | 109.5 |
C22—C23—H23A | 109.5 | H47A—C47A—H47B | 109.5 |
C22—C23—H23B | 109.5 | C46A—C47A—H47C | 109.5 |
H23A—C23—H23B | 109.5 | H47A—C47A—H47C | 109.5 |
C22—C23—H23C | 109.5 | H47B—C47A—H47C | 109.5 |
H23A—C23—H23C | 109.5 | C46B—C47B—H47D | 109.5 |
H23B—C23—H23C | 109.5 | C46B—C47B—H47E | 109.5 |
C22—C24—H24A | 109.5 | H47D—C47B—H47E | 109.5 |
C22—C24—H24B | 109.5 | C46B—C47B—H47F | 109.5 |
H24A—C24—H24B | 109.5 | H47D—C47B—H47F | 109.5 |
C22—C24—H24C | 109.5 | H47E—C47B—H47F | 109.5 |
H24A—C24—H24C | 109.5 | C46A—C48A—H48A | 109.5 |
H24B—C24—H24C | 109.5 | C46A—C48A—H48B | 109.5 |
C1—N1—S1 | 123.0 (3) | H48A—C48A—H48B | 109.5 |
C1—N1—H1N | 116 (3) | C46A—C48A—H48C | 109.5 |
S1—N1—H1N | 105 (3) | H48A—C48A—H48C | 109.5 |
C8—N2—C9 | 116.5 (4) | H48B—C48A—H48C | 109.5 |
O2—S1—O1 | 117.59 (19) | C46B—C48B—H48D | 109.5 |
O2—S1—N1 | 105.92 (18) | C46B—C48B—H48E | 109.5 |
O1—S1—N1 | 105.90 (17) | H48D—C48B—H48E | 109.5 |
O2—S1—C10 | 111.36 (18) | C46B—C48B—H48F | 109.5 |
O1—S1—C10 | 108.47 (18) | H48D—C48B—H48F | 109.5 |
N1—S1—C10 | 106.95 (17) | H48E—C48B—H48F | 109.5 |
C26—C25—N3 | 125.5 (4) | C25—N3—S2 | 128.2 (3) |
C26—C25—C33 | 119.8 (4) | C25—N3—H3N | 110 (3) |
N3—C25—C33 | 114.8 (4) | S2—N3—H3N | 117 (3) |
C25—C26—C27 | 119.6 (5) | C32—N4—C33 | 117.5 (4) |
C25—C26—H26 | 120.2 | O3—S2—O4 | 119.3 (2) |
C27—C26—H26 | 120.2 | O3—S2—N3 | 106.2 (2) |
C28—C27—C26 | 121.3 (5) | O4—S2—N3 | 104.82 (18) |
C28—C27—H27 | 119.3 | O3—S2—C35 | 109.93 (18) |
C26—C27—H27 | 119.3 | O4—S2—C35 | 108.61 (19) |
C27—C28—C29 | 120.7 (5) | N3—S2—C35 | 107.23 (17) |
C27—C28—H28 | 119.6 | ||
N1—C1—C2—C3 | 177.3 (4) | C28—C29—C30—C31 | 179.8 (5) |
C9—C1—C2—C3 | 0.5 (6) | C33—C29—C30—C31 | 1.0 (7) |
C1—C2—C3—C4 | −2.0 (7) | C29—C30—C31—C32 | −0.6 (9) |
C2—C3—C4—C5 | 2.2 (8) | C30—C31—C32—N4 | 0.0 (9) |
C3—C4—C5—C6 | 178.6 (5) | C26—C25—C33—N4 | 179.9 (4) |
C3—C4—C5—C9 | −0.9 (7) | N3—C25—C33—N4 | −1.2 (5) |
C4—C5—C6—C7 | −178.4 (4) | C26—C25—C33—C29 | 0.4 (6) |
C9—C5—C6—C7 | 1.1 (6) | N3—C25—C33—C29 | 179.4 (4) |
C5—C6—C7—C8 | −0.4 (7) | C28—C29—C33—N4 | −179.9 (4) |
C6—C7—C8—N2 | −1.1 (7) | C30—C29—C33—N4 | −1.0 (6) |
C4—C5—C9—N2 | 179.1 (4) | C28—C29—C33—C25 | −0.5 (6) |
C6—C5—C9—N2 | −0.4 (6) | C30—C29—C33—C25 | 178.4 (4) |
C4—C5—C9—C1 | −0.6 (6) | C39—C34—C35—C36 | −5.0 (5) |
C6—C5—C9—C1 | 179.9 (4) | C40—C34—C35—C36 | 173.5 (4) |
C2—C1—C9—N2 | −178.9 (3) | C39—C34—C35—S2 | 177.5 (3) |
N1—C1—C9—N2 | 4.1 (5) | C40—C34—C35—S2 | −4.1 (5) |
C2—C1—C9—C5 | 0.8 (5) | C34—C35—C36—C37 | 5.1 (5) |
N1—C1—C9—C5 | −176.2 (3) | S2—C35—C36—C37 | −177.4 (3) |
C15—C10—C11—C12 | 2.4 (6) | C34—C35—C36—C46B | −172.2 (7) |
S1—C10—C11—C12 | −175.7 (3) | S2—C35—C36—C46B | 5.3 (8) |
C15—C10—C11—C16 | 179.9 (4) | C34—C35—C36—C46A | −166.9 (7) |
S1—C10—C11—C16 | 1.8 (6) | S2—C35—C36—C46A | 10.5 (8) |
C10—C11—C12—C13 | 0.7 (7) | C35—C36—C37—C38 | −2.3 (6) |
C16—C11—C12—C13 | −177.1 (4) | C46B—C36—C37—C38 | 175.0 (7) |
C11—C12—C13—C14 | −2.0 (7) | C46A—C36—C37—C38 | 170.9 (7) |
C11—C12—C13—C19A | −179.0 (7) | C36—C37—C38—C39 | −0.7 (6) |
C11—C12—C13—C19B | 173.4 (12) | C36—C37—C38—C43B | −173.5 (11) |
C12—C13—C14—C15 | 0.2 (7) | C36—C37—C38—C43A | 178.8 (7) |
C19A—C13—C14—C15 | 176.6 (8) | C35—C34—C39—C38 | 1.9 (6) |
C19B—C13—C14—C15 | −176.4 (9) | C40—C34—C39—C38 | −176.8 (4) |
C13—C14—C15—C10 | 2.6 (6) | C37—C38—C39—C34 | 0.9 (6) |
C13—C14—C15—C22 | −178.5 (4) | C43B—C38—C39—C34 | 174.1 (11) |
C11—C10—C15—C14 | −3.9 (5) | C43A—C38—C39—C34 | −178.6 (7) |
S1—C10—C15—C14 | 174.2 (3) | C39—C34—C40—C41 | −57.8 (5) |
C11—C10—C15—C22 | 177.3 (4) | C35—C34—C40—C41 | 123.7 (4) |
S1—C10—C15—C22 | −4.6 (5) | C39—C34—C40—C42 | 65.3 (5) |
C12—C11—C16—C18 | 69.4 (6) | C35—C34—C40—C42 | −113.2 (5) |
C10—C11—C16—C18 | −108.1 (6) | C37—C38—C43A—C44A | −118.1 (11) |
C12—C11—C16—C17 | −55.2 (6) | C39—C38—C43A—C44A | 61.4 (15) |
C10—C11—C16—C17 | 127.3 (6) | C43B—C38—C43A—C44A | 147 (15) |
C14—C13—C19A—C20A | 107.4 (11) | C37—C38—C43A—C45A | 48.4 (16) |
C12—C13—C19A—C20A | −76.1 (12) | C39—C38—C43A—C45A | −132.1 (11) |
C19B—C13—C19A—C20A | 90 (3) | C43B—C38—C43A—C45A | −47 (13) |
C14—C13—C19A—C21A | −43.5 (18) | C37—C38—C43B—C44B | −81.9 (17) |
C12—C13—C19A—C21A | 133.0 (13) | C39—C38—C43B—C44B | 105.5 (17) |
C19B—C13—C19A—C21A | −61 (3) | C43A—C38—C43B—C44B | 7 (12) |
C14—C13—C19B—C20B | 106.7 (16) | C37—C38—C43B—C45B | −9 (2) |
C12—C13—C19B—C20B | −69 (2) | C39—C38—C43B—C45B | 178.7 (13) |
C19A—C13—C19B—C20B | −87 (3) | C43A—C38—C43B—C45B | 80 (14) |
C14—C13—C19B—C21B | −70.1 (17) | C37—C36—C46A—C48A | −52.4 (15) |
C12—C13—C19B—C21B | 114.2 (15) | C35—C36—C46A—C48A | 119.9 (15) |
C19A—C13—C19B—C21B | 96 (4) | C46B—C36—C46A—C48A | 158 (11) |
C14—C15—C22—C23 | −73.4 (5) | C37—C36—C46A—C47A | 43.0 (15) |
C10—C15—C22—C23 | 105.4 (5) | C35—C36—C46A—C47A | −144.8 (12) |
C14—C15—C22—C24 | 50.1 (5) | C46B—C36—C46A—C47A | −106 (9) |
C10—C15—C22—C24 | −131.1 (4) | C37—C36—C46B—C48B | −87.7 (14) |
C2—C1—N1—S1 | 52.2 (5) | C35—C36—C46B—C48B | 89.5 (15) |
C9—C1—N1—S1 | −130.9 (3) | C46A—C36—C46B—C48B | −55 (9) |
C7—C8—N2—C9 | 1.7 (6) | C37—C36—C46B—C47B | 68.2 (16) |
C5—C9—N2—C8 | −0.9 (5) | C35—C36—C46B—C47B | −114.6 (14) |
C1—C9—N2—C8 | 178.8 (3) | C46A—C36—C46B—C47B | 101 (10) |
C1—N1—S1—O2 | −52.4 (3) | C26—C25—N3—S2 | −20.6 (6) |
C1—N1—S1—O1 | −178.0 (3) | C33—C25—N3—S2 | 160.5 (3) |
C1—N1—S1—C10 | 66.5 (3) | C31—C32—N4—C33 | 0.0 (7) |
C11—C10—S1—O2 | 6.0 (4) | C25—C33—N4—C32 | −179.0 (4) |
C15—C10—S1—O2 | −172.1 (3) | C29—C33—N4—C32 | 0.5 (6) |
C11—C10—S1—O1 | 136.9 (3) | C25—N3—S2—O3 | 56.3 (4) |
C15—C10—S1—O1 | −41.2 (3) | C25—N3—S2—O4 | −176.5 (4) |
C11—C10—S1—N1 | −109.3 (3) | C25—N3—S2—C35 | −61.2 (4) |
C15—C10—S1—N1 | 72.6 (3) | C34—C35—S2—O3 | −168.8 (3) |
N3—C25—C26—C27 | −179.0 (4) | C36—C35—S2—O3 | 13.6 (4) |
C33—C25—C26—C27 | −0.2 (6) | C34—C35—S2—O4 | 59.0 (3) |
C25—C26—C27—C28 | 0.0 (7) | C36—C35—S2—O4 | −118.6 (3) |
C26—C27—C28—C29 | 0.0 (8) | C34—C35—S2—N3 | −53.8 (3) |
C27—C28—C29—C30 | −178.5 (5) | C36—C35—S2—N3 | 128.7 (3) |
C27—C28—C29—C33 | 0.3 (7) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1n···N2 | 0.85 (4) | 2.30 (4) | 2.699 (5) | 109 (3) |
N3—H3n···N4 | 0.85 (1) | 2.13 (4) | 2.626 (5) | 116 (3) |