Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806041523/ci2179sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806041523/ci2179Isup2.hkl |
CCDC reference: 627452
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C)= 0.005 Å
- R factor = 0.061
- wR factor = 0.171
- Data-to-parameter ratio = 15.7
checkCIF/PLATON results
No syntax errors found No errors found in this datablock
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.
C26H19F2N3O2S | Z = 4 |
Mr = 475.50 | F(000) = 984 |
Triclinic, P1 | Dx = 1.366 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.8431 (12) Å | Cell parameters from 3446 reflections |
b = 13.2490 (14) Å | θ = 2.2–21.1° |
c = 15.0574 (16) Å | µ = 0.19 mm−1 |
α = 82.536 (2)° | T = 298 K |
β = 80.807 (2)° | Block, colourless |
γ = 88.738 (2)° | 0.30 × 0.20 × 0.13 mm |
V = 2312.5 (4) Å3 |
Bruker SMART CCD area-detector diffractometer | 9945 independent reflections |
Radiation source: fine-focus sealed tube | 4588 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.070 |
φ and ω scans | θmax = 27.0°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −15→15 |
Tmin = 0.957, Tmax = 0.976 | k = −16→16 |
21943 measured reflections | l = −19→19 |
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)] = 0.061 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.171 | H-atom parameters constrained |
S = 0.85 | w = 1/[σ2(Fo2) + (0.0832P)2] where P = (Fo2 + 2Fc2)/3 |
9945 reflections | (Δ/σ)max = 0.002 |
634 parameters | Δρmax = 0.25 e Å−3 |
33 restraints | Δρmin = −0.30 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 | 1.1654 (2) | 0.0127 (2) | 0.11006 (17) | 0.0525 (7) | |
C2 | 1.2251 (2) | 0.1118 (2) | 0.1050 (2) | 0.0639 (8) | |
H2A | 1.2003 | 0.1413 | 0.1607 | 0.077* | |
H2B | 1.2038 | 0.1584 | 0.0552 | 0.077* | |
C3 | 1.3549 (3) | 0.0994 (3) | 0.0913 (3) | 0.0916 (11) | |
H3A | 1.3832 | 0.1128 | 0.0268 | 0.110* | |
H3B | 1.3863 | 0.1514 | 0.1201 | 0.110* | |
C4 | 1.4000 (3) | 0.0017 (4) | 0.1252 (3) | 0.1221 (16) | |
H4A | 1.4813 | 0.0007 | 0.1024 | 0.147* | |
H4B | 1.3914 | −0.0028 | 0.1907 | 0.147* | |
C5 | 1.3494 (2) | −0.0884 (3) | 0.1029 (3) | 0.0830 (10) | |
H5A | 1.3666 | −0.1471 | 0.1442 | 0.100* | |
H5B | 1.3822 | −0.1000 | 0.0418 | 0.100* | |
C6 | 1.2227 (2) | −0.0766 (2) | 0.1094 (2) | 0.0635 (8) | |
C7 | 1.0434 (2) | −0.00270 (19) | 0.11921 (17) | 0.0474 (6) | |
C8 | 1.0146 (2) | −0.10479 (19) | 0.12512 (17) | 0.0512 (7) | |
C9 | 0.8215 (2) | −0.0796 (2) | 0.14094 (18) | 0.0488 (6) | |
C10 | 0.7058 (2) | −0.1283 (2) | 0.1562 (2) | 0.0645 (8) | |
H10A | 0.6665 | −0.1047 | 0.1063 | 0.097* | |
H10B | 0.6624 | −0.1105 | 0.2115 | 0.097* | |
H10C | 0.7143 | −0.2009 | 0.1605 | 0.097* | |
C11 | 0.8396 (2) | 0.02782 (19) | 0.13281 (17) | 0.0484 (6) | |
C12 | 0.9514 (2) | 0.06658 (19) | 0.12147 (17) | 0.0478 (6) | |
C13 | 0.8899 (2) | 0.2292 (2) | 0.1138 (2) | 0.0614 (8) | |
C14 | 0.7446 (2) | 0.0993 (2) | 0.1362 (2) | 0.0571 (7) | |
C15 | 1.0139 (2) | 0.3710 (2) | 0.0776 (2) | 0.0652 (8) | |
C16 | 1.0471 (3) | 0.4348 (2) | 0.1325 (2) | 0.0806 (10) | |
H16 | 1.0003 | 0.4477 | 0.1856 | 0.097* | |
C17 | 1.1534 (3) | 0.4793 (2) | 0.1057 (3) | 0.0894 (11) | |
C18 | 1.2229 (3) | 0.4644 (2) | 0.0282 (3) | 0.0834 (11) | |
H18 | 1.2935 | 0.4965 | 0.0111 | 0.100* | |
C19 | 1.1842 (3) | 0.4002 (2) | −0.0233 (3) | 0.0781 (10) | |
C20 | 1.0814 (3) | 0.3526 (2) | −0.0022 (2) | 0.0760 (9) | |
H20 | 1.0576 | 0.3095 | −0.0397 | 0.091* | |
C21 | 0.6855 (2) | 0.2784 (2) | 0.1333 (2) | 0.0663 (8) | |
C22 | 0.6633 (3) | 0.3268 (3) | 0.2101 (3) | 0.0871 (11) | |
H22 | 0.7070 | 0.3123 | 0.2563 | 0.105* | |
C23 | 0.5752 (4) | 0.3972 (3) | 0.2176 (4) | 0.1104 (14) | |
H23 | 0.5602 | 0.4318 | 0.2682 | 0.133* | |
C24 | 0.5109 (3) | 0.4151 (3) | 0.1496 (4) | 0.1122 (17) | |
H24 | 0.4514 | 0.4620 | 0.1546 | 0.135* | |
C25 | 0.5321 (3) | 0.3655 (3) | 0.0741 (3) | 0.1029 (13) | |
H25 | 0.4867 | 0.3780 | 0.0289 | 0.124* | |
C26 | 0.6211 (3) | 0.2970 (2) | 0.0659 (3) | 0.0798 (10) | |
H26 | 0.6371 | 0.2638 | 0.0145 | 0.096* | |
C27 | 0.1630 (3) | 1.2070 (3) | 0.3546 (2) | 0.0777 (9) | |
C28 | 0.2695 (4) | 1.2704 (3) | 0.3482 (3) | 0.1047 (13) | |
H28A | 0.2979 | 1.2936 | 0.2850 | 0.126* | 0.569 (12) |
H28B | 0.2501 | 1.3300 | 0.3788 | 0.126* | 0.569 (12) |
H28C | 0.2747 | 1.3237 | 0.2974 | 0.126* | 0.431 (12) |
H28D | 0.2683 | 1.3004 | 0.4031 | 0.126* | 0.431 (12) |
C29 | 0.3606 (7) | 1.2125 (6) | 0.3894 (8) | 0.095 (3) | 0.569 (12) |
H29A | 0.3400 | 1.2020 | 0.4549 | 0.114* | 0.569 (12) |
H29B | 0.4320 | 1.2500 | 0.3741 | 0.114* | 0.569 (12) |
C30 | 0.3747 (7) | 1.1092 (8) | 0.3524 (8) | 0.081 (3) | 0.569 (12) |
H30A | 0.4374 | 1.0724 | 0.3762 | 0.097* | 0.569 (12) |
H30B | 0.3948 | 1.1211 | 0.2869 | 0.097* | 0.569 (12) |
C29' | 0.3720 (8) | 1.2030 (7) | 0.3307 (10) | 0.100 (4) | 0.431 (12) |
H29C | 0.4397 | 1.2406 | 0.3355 | 0.119* | 0.431 (12) |
H29D | 0.3795 | 1.1875 | 0.2688 | 0.119* | 0.431 (12) |
C30' | 0.3691 (11) | 1.1020 (10) | 0.3947 (11) | 0.090 (5) | 0.431 (12) |
H30C | 0.3595 | 1.1148 | 0.4575 | 0.108* | 0.431 (12) |
H30D | 0.4395 | 1.0642 | 0.3813 | 0.108* | 0.431 (12) |
C31 | 0.2658 (2) | 1.0421 (2) | 0.3773 (2) | 0.0734 (9) | |
H31A | 0.2719 | 0.9880 | 0.3391 | 0.088* | 0.569 (12) |
H31B | 0.2594 | 1.0111 | 0.4399 | 0.088* | 0.569 (12) |
H31C | 0.2921 | 1.0128 | 0.3235 | 0.088* | 0.431 (12) |
H31D | 0.2452 | 0.9889 | 0.4272 | 0.088* | 0.431 (12) |
C32 | 0.1611 (2) | 1.1039 (2) | 0.36501 (19) | 0.0598 (7) | |
C33 | 0.0486 (2) | 1.0656 (2) | 0.36616 (17) | 0.0535 (7) | |
C34 | −0.0313 (3) | 1.1432 (2) | 0.3574 (2) | 0.0674 (8) | |
C35 | −0.1851 (2) | 1.0381 (2) | 0.36539 (19) | 0.0609 (8) | |
C36 | −0.3117 (2) | 1.0317 (3) | 0.3684 (2) | 0.0780 (9) | |
H36A | −0.3426 | 1.0991 | 0.3586 | 0.117* | |
H36B | −0.3461 | 0.9987 | 0.4267 | 0.117* | |
H36C | −0.3275 | 0.9933 | 0.3220 | 0.117* | |
C37 | −0.1107 (2) | 0.9526 (2) | 0.37054 (18) | 0.0540 (7) | |
C38 | 0.0073 (2) | 0.9660 (2) | 0.37102 (17) | 0.0510 (7) | |
C39 | 0.0438 (2) | 0.7978 (2) | 0.37525 (19) | 0.0556 (7) | |
C40 | −0.1538 (2) | 0.8488 (2) | 0.37534 (18) | 0.0570 (7) | |
C41 | 0.2303 (2) | 0.7283 (2) | 0.3699 (2) | 0.0580 (7) | |
C42 | 0.2765 (3) | 0.7668 (2) | 0.4364 (2) | 0.0774 (9) | |
H42 | 0.2305 | 0.7874 | 0.4869 | 0.093* | |
C43 | 0.3930 (3) | 0.7734 (3) | 0.4253 (3) | 0.0865 (11) | |
C44 | 0.4649 (3) | 0.7418 (3) | 0.3538 (3) | 0.0875 (11) | |
H44 | 0.5439 | 0.7477 | 0.3478 | 0.105* | |
C45 | 0.4143 (3) | 0.7018 (3) | 0.2927 (3) | 0.0813 (10) | |
C46 | 0.2980 (3) | 0.6937 (2) | 0.2977 (2) | 0.0719 (9) | |
H46 | 0.2665 | 0.6658 | 0.2536 | 0.086* | |
C47 | −0.1041 (2) | 0.6680 (2) | 0.3773 (2) | 0.0594 (8) | |
C48 | −0.1398 (2) | 0.6393 (2) | 0.3027 (2) | 0.0689 (8) | |
H48 | −0.1379 | 0.6851 | 0.2501 | 0.083* | |
C49 | −0.1790 (3) | 0.5409 (3) | 0.3062 (3) | 0.0842 (10) | |
H49 | −0.2034 | 0.5205 | 0.2555 | 0.101* | |
C50 | −0.1822 (3) | 0.4744 (3) | 0.3822 (3) | 0.0958 (12) | |
H50 | −0.2098 | 0.4088 | 0.3843 | 0.115* | |
C51 | −0.1446 (3) | 0.5037 (3) | 0.4566 (3) | 0.1045 (13) | |
H51 | −0.1454 | 0.4570 | 0.5084 | 0.125* | |
C52 | −0.1060 (3) | 0.6004 (3) | 0.4558 (2) | 0.0824 (10) | |
H52 | −0.0816 | 0.6202 | 0.5067 | 0.099* | |
F1 | 1.1880 (2) | 0.5440 (2) | 0.1584 (2) | 0.1679 (12) | |
F2 | 1.2538 (2) | 0.38220 (18) | −0.09971 (17) | 0.1294 (9) | |
F3 | 0.44001 (18) | 0.8134 (2) | 0.4878 (2) | 0.1534 (11) | |
F4 | 0.48222 (18) | 0.6688 (2) | 0.22030 (17) | 0.1357 (9) | |
N1 | 0.90847 (18) | −0.14441 (16) | 0.13628 (15) | 0.0541 (6) | |
N2 | 0.97453 (18) | 0.16928 (16) | 0.11163 (16) | 0.0562 (6) | |
N3 | 0.77646 (17) | 0.20300 (16) | 0.12754 (16) | 0.0599 (6) | |
N4 | −0.1453 (2) | 1.1331 (2) | 0.35725 (18) | 0.0727 (7) | |
N5 | 0.08363 (17) | 0.88634 (17) | 0.37372 (15) | 0.0541 (6) | |
N6 | −0.06783 (17) | 0.77231 (16) | 0.37620 (15) | 0.0554 (6) | |
O1 | 0.64353 (15) | 0.07934 (14) | 0.14598 (16) | 0.0775 (6) | |
O2 | 0.90296 (16) | 0.33166 (14) | 0.10255 (16) | 0.0821 (7) | |
O3 | −0.25186 (16) | 0.82396 (16) | 0.37831 (15) | 0.0752 (6) | |
O4 | 0.11221 (15) | 0.71443 (14) | 0.37613 (14) | 0.0670 (6) | |
S1 | 1.13454 (6) | −0.18204 (6) | 0.11948 (6) | 0.0718 (3) | |
S2 | 0.03047 (9) | 1.26163 (7) | 0.34672 (8) | 0.1010 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0431 (15) | 0.0674 (19) | 0.0458 (17) | −0.0121 (13) | −0.0077 (12) | 0.0003 (14) |
C2 | 0.0455 (15) | 0.077 (2) | 0.068 (2) | −0.0191 (14) | −0.0016 (14) | −0.0098 (16) |
C3 | 0.057 (2) | 0.097 (3) | 0.118 (3) | −0.0270 (19) | −0.0235 (19) | 0.010 (2) |
C4 | 0.052 (2) | 0.134 (4) | 0.190 (4) | 0.000 (2) | −0.022 (2) | −0.052 (3) |
C5 | 0.0465 (17) | 0.087 (2) | 0.111 (3) | −0.0059 (16) | −0.0153 (17) | 0.010 (2) |
C6 | 0.0470 (16) | 0.070 (2) | 0.072 (2) | −0.0041 (14) | −0.0145 (14) | 0.0022 (16) |
C7 | 0.0427 (14) | 0.0547 (16) | 0.0445 (16) | −0.0085 (12) | −0.0088 (12) | −0.0010 (12) |
C8 | 0.0488 (15) | 0.0531 (16) | 0.0512 (18) | −0.0056 (12) | −0.0127 (12) | 0.0025 (13) |
C9 | 0.0425 (14) | 0.0520 (16) | 0.0520 (17) | −0.0090 (12) | −0.0111 (12) | −0.0011 (13) |
C10 | 0.0489 (16) | 0.0529 (17) | 0.093 (2) | −0.0134 (13) | −0.0174 (15) | −0.0056 (16) |
C11 | 0.0415 (14) | 0.0486 (15) | 0.0544 (18) | −0.0082 (12) | −0.0087 (12) | −0.0010 (12) |
C12 | 0.0418 (14) | 0.0535 (16) | 0.0472 (17) | −0.0105 (12) | −0.0081 (12) | 0.0002 (12) |
C13 | 0.0494 (17) | 0.0500 (17) | 0.081 (2) | −0.0145 (14) | −0.0026 (15) | −0.0023 (15) |
C14 | 0.0437 (16) | 0.0521 (17) | 0.074 (2) | −0.0117 (13) | −0.0087 (14) | −0.0001 (14) |
C15 | 0.0493 (17) | 0.0386 (15) | 0.103 (3) | −0.0088 (13) | −0.0076 (17) | 0.0019 (16) |
C16 | 0.079 (2) | 0.0566 (19) | 0.103 (3) | −0.0080 (17) | 0.0020 (19) | −0.0171 (18) |
C17 | 0.086 (3) | 0.061 (2) | 0.130 (4) | −0.0180 (19) | −0.027 (2) | −0.029 (2) |
C18 | 0.060 (2) | 0.057 (2) | 0.129 (3) | −0.0170 (16) | −0.008 (2) | −0.001 (2) |
C19 | 0.068 (2) | 0.062 (2) | 0.094 (3) | −0.0139 (17) | 0.0091 (19) | 0.0023 (19) |
C20 | 0.073 (2) | 0.064 (2) | 0.089 (3) | −0.0252 (17) | −0.0098 (19) | −0.0036 (18) |
C21 | 0.0436 (16) | 0.0516 (17) | 0.099 (3) | −0.0108 (14) | −0.0013 (17) | −0.0035 (17) |
C22 | 0.071 (2) | 0.077 (2) | 0.111 (3) | −0.0036 (19) | 0.000 (2) | −0.020 (2) |
C23 | 0.083 (3) | 0.092 (3) | 0.151 (4) | 0.000 (2) | 0.016 (3) | −0.036 (3) |
C24 | 0.063 (2) | 0.065 (2) | 0.195 (6) | 0.001 (2) | 0.017 (3) | −0.011 (3) |
C25 | 0.064 (2) | 0.065 (2) | 0.175 (5) | −0.0017 (19) | −0.023 (2) | 0.009 (3) |
C26 | 0.0558 (19) | 0.060 (2) | 0.121 (3) | −0.0018 (16) | −0.014 (2) | −0.0017 (19) |
C27 | 0.085 (2) | 0.070 (2) | 0.080 (2) | −0.0151 (18) | −0.0209 (18) | −0.0087 (17) |
C28 | 0.117 (3) | 0.083 (3) | 0.115 (3) | −0.036 (3) | −0.017 (3) | −0.011 (2) |
C29 | 0.085 (5) | 0.110 (6) | 0.090 (6) | −0.037 (4) | −0.020 (4) | −0.005 (5) |
C30 | 0.069 (4) | 0.091 (6) | 0.086 (7) | −0.022 (4) | −0.016 (4) | −0.014 (5) |
C29' | 0.096 (6) | 0.100 (7) | 0.101 (8) | −0.041 (5) | −0.015 (6) | −0.001 (6) |
C30' | 0.075 (6) | 0.095 (7) | 0.102 (9) | −0.018 (5) | −0.014 (6) | −0.016 (6) |
C31 | 0.0602 (19) | 0.081 (2) | 0.078 (2) | −0.0168 (17) | −0.0073 (16) | −0.0080 (18) |
C32 | 0.0657 (19) | 0.0606 (19) | 0.0538 (19) | −0.0079 (15) | −0.0126 (14) | −0.0049 (14) |
C33 | 0.0596 (17) | 0.0561 (17) | 0.0449 (17) | −0.0024 (14) | −0.0091 (13) | −0.0057 (13) |
C34 | 0.077 (2) | 0.0589 (19) | 0.070 (2) | 0.0026 (16) | −0.0214 (17) | −0.0126 (16) |
C35 | 0.0626 (18) | 0.068 (2) | 0.057 (2) | 0.0097 (16) | −0.0165 (14) | −0.0164 (15) |
C36 | 0.0600 (19) | 0.092 (2) | 0.089 (3) | 0.0217 (17) | −0.0255 (17) | −0.0251 (19) |
C37 | 0.0537 (16) | 0.0591 (17) | 0.0499 (18) | 0.0032 (14) | −0.0099 (13) | −0.0076 (13) |
C38 | 0.0499 (16) | 0.0570 (17) | 0.0457 (17) | −0.0007 (13) | −0.0101 (12) | −0.0019 (13) |
C39 | 0.0449 (15) | 0.0593 (18) | 0.061 (2) | −0.0018 (14) | −0.0097 (13) | −0.0007 (14) |
C40 | 0.0473 (16) | 0.070 (2) | 0.0539 (19) | 0.0003 (14) | −0.0114 (13) | −0.0067 (15) |
C41 | 0.0489 (16) | 0.0462 (16) | 0.077 (2) | −0.0016 (13) | −0.0126 (15) | 0.0018 (15) |
C42 | 0.062 (2) | 0.086 (2) | 0.087 (3) | 0.0075 (17) | −0.0132 (18) | −0.023 (2) |
C43 | 0.061 (2) | 0.096 (3) | 0.115 (3) | 0.0071 (18) | −0.037 (2) | −0.036 (2) |
C44 | 0.0490 (19) | 0.090 (3) | 0.123 (3) | −0.0025 (18) | −0.010 (2) | −0.016 (2) |
C45 | 0.067 (2) | 0.086 (2) | 0.088 (3) | 0.0131 (19) | 0.000 (2) | −0.016 (2) |
C46 | 0.064 (2) | 0.066 (2) | 0.088 (3) | 0.0038 (16) | −0.0178 (18) | −0.0127 (18) |
C47 | 0.0464 (15) | 0.0544 (17) | 0.076 (2) | −0.0071 (13) | −0.0108 (15) | 0.0005 (16) |
C48 | 0.0692 (19) | 0.069 (2) | 0.068 (2) | −0.0130 (16) | −0.0142 (16) | −0.0025 (17) |
C49 | 0.084 (2) | 0.072 (2) | 0.099 (3) | −0.0190 (19) | −0.019 (2) | −0.013 (2) |
C50 | 0.094 (3) | 0.056 (2) | 0.136 (4) | −0.0219 (19) | −0.025 (3) | 0.005 (2) |
C51 | 0.119 (3) | 0.084 (3) | 0.106 (3) | −0.035 (2) | −0.039 (3) | 0.037 (2) |
C52 | 0.093 (2) | 0.076 (2) | 0.078 (3) | −0.0247 (19) | −0.0283 (19) | 0.0120 (19) |
F1 | 0.155 (2) | 0.156 (2) | 0.211 (3) | −0.0646 (19) | −0.020 (2) | −0.092 (2) |
F2 | 0.1213 (18) | 0.1280 (19) | 0.121 (2) | −0.0478 (15) | 0.0415 (15) | −0.0180 (15) |
F3 | 0.0865 (15) | 0.217 (3) | 0.192 (3) | 0.0190 (16) | −0.0610 (16) | −0.116 (2) |
F4 | 0.0898 (15) | 0.178 (2) | 0.137 (2) | 0.0182 (15) | 0.0124 (14) | −0.0562 (19) |
N1 | 0.0443 (12) | 0.0508 (13) | 0.0675 (16) | −0.0084 (10) | −0.0137 (11) | −0.0017 (11) |
N2 | 0.0419 (12) | 0.0465 (13) | 0.0779 (17) | −0.0091 (11) | −0.0068 (11) | −0.0013 (11) |
N3 | 0.0386 (12) | 0.0501 (14) | 0.0879 (19) | −0.0061 (10) | −0.0039 (11) | −0.0041 (12) |
N4 | 0.0753 (18) | 0.0701 (18) | 0.0799 (19) | 0.0162 (14) | −0.0280 (14) | −0.0201 (14) |
N5 | 0.0447 (12) | 0.0527 (14) | 0.0641 (16) | −0.0034 (11) | −0.0113 (11) | −0.0004 (11) |
N6 | 0.0444 (12) | 0.0544 (14) | 0.0674 (16) | −0.0052 (11) | −0.0127 (11) | −0.0024 (11) |
O1 | 0.0407 (11) | 0.0618 (13) | 0.1280 (19) | −0.0094 (9) | −0.0173 (11) | 0.0012 (12) |
O2 | 0.0486 (11) | 0.0473 (12) | 0.143 (2) | −0.0105 (9) | 0.0007 (12) | −0.0020 (12) |
O3 | 0.0442 (11) | 0.0851 (15) | 0.0979 (17) | −0.0065 (10) | −0.0137 (11) | −0.0129 (12) |
O4 | 0.0472 (11) | 0.0523 (11) | 0.1013 (17) | −0.0011 (9) | −0.0168 (10) | −0.0025 (11) |
S1 | 0.0491 (4) | 0.0610 (5) | 0.1040 (7) | 0.0001 (4) | −0.0169 (4) | 0.0000 (4) |
S2 | 0.1153 (8) | 0.0557 (5) | 0.1417 (10) | 0.0006 (5) | −0.0461 (7) | −0.0173 (6) |
C1—C6 | 1.351 (4) | C28—H28B | 0.97 |
C1—C7 | 1.445 (3) | C28—H28C | 0.97 |
C1—C2 | 1.494 (4) | C28—H28D | 0.96 |
C2—C3 | 1.527 (4) | C29—C30 | 1.539 (8) |
C2—H2A | 0.97 | C29—H29A | 0.97 |
C2—H2B | 0.97 | C29—H29B | 0.97 |
C3—C4 | 1.451 (5) | C30—C31 | 1.551 (6) |
C3—H3A | 0.97 | C30—H30A | 0.97 |
C3—H3B | 0.97 | C30—H30B | 0.97 |
C4—C5 | 1.448 (5) | C29'—C30' | 1.542 (9) |
C4—H4A | 0.97 | C29'—H29C | 0.97 |
C4—H4B | 0.97 | C29'—H29D | 0.97 |
C5—C6 | 1.494 (4) | C30'—C31 | 1.548 (8) |
C5—H5A | 0.97 | C30'—H30C | 0.97 |
C5—H5B | 0.97 | C30'—H30D | 0.97 |
C6—S1 | 1.739 (3) | C31—C32 | 1.493 (4) |
C7—C8 | 1.391 (3) | C31—H31A | 0.97 |
C7—C12 | 1.408 (3) | C31—H31B | 0.97 |
C8—N1 | 1.349 (3) | C31—H31C | 0.95 |
C8—S1 | 1.730 (3) | C31—H31D | 0.96 |
C9—N1 | 1.325 (3) | C32—C33 | 1.433 (4) |
C9—C11 | 1.431 (3) | C33—C34 | 1.390 (4) |
C9—C10 | 1.499 (3) | C33—C38 | 1.405 (3) |
C10—H10A | 0.96 | C34—N4 | 1.359 (4) |
C10—H10B | 0.96 | C34—S2 | 1.724 (3) |
C10—H10C | 0.96 | C35—N4 | 1.338 (4) |
C11—C12 | 1.407 (3) | C35—C37 | 1.421 (4) |
C11—C14 | 1.454 (3) | C35—C36 | 1.496 (4) |
C12—N2 | 1.378 (3) | C36—H36A | 0.96 |
C13—N2 | 1.264 (3) | C36—H36B | 0.96 |
C13—O2 | 1.356 (3) | C36—H36C | 0.96 |
C13—N3 | 1.371 (3) | C37—C38 | 1.415 (3) |
C14—O1 | 1.214 (3) | C37—C40 | 1.466 (4) |
C14—N3 | 1.416 (3) | C38—N5 | 1.376 (3) |
C15—C16 | 1.361 (4) | C39—N5 | 1.270 (3) |
C15—C20 | 1.379 (4) | C39—O4 | 1.355 (3) |
C15—O2 | 1.400 (3) | C39—N6 | 1.369 (3) |
C16—C17 | 1.381 (4) | C40—O3 | 1.206 (3) |
C16—H16 | 0.93 | C40—N6 | 1.421 (3) |
C17—C18 | 1.349 (5) | C41—C46 | 1.367 (4) |
C17—F1 | 1.352 (4) | C41—C42 | 1.372 (4) |
C18—C19 | 1.356 (4) | C41—O4 | 1.401 (3) |
C18—H18 | 0.93 | C42—C43 | 1.367 (4) |
C19—F2 | 1.348 (4) | C42—H42 | 0.93 |
C19—C20 | 1.357 (4) | C43—F3 | 1.337 (4) |
C20—H20 | 0.93 | C43—C44 | 1.366 (4) |
C21—C26 | 1.359 (4) | C44—C45 | 1.343 (4) |
C21—C22 | 1.380 (4) | C44—H44 | 0.93 |
C21—N3 | 1.453 (3) | C45—F4 | 1.363 (4) |
C22—C23 | 1.385 (5) | C45—C46 | 1.373 (4) |
C22—H22 | 0.93 | C46—H46 | 0.93 |
C23—C24 | 1.364 (6) | C47—C48 | 1.362 (4) |
C23—H23 | 0.93 | C47—C52 | 1.385 (4) |
C24—C25 | 1.372 (6) | C47—N6 | 1.453 (3) |
C24—H24 | 0.93 | C48—C49 | 1.386 (4) |
C25—C26 | 1.376 (4) | C48—H48 | 0.93 |
C25—H25 | 0.93 | C49—C50 | 1.347 (5) |
C26—H26 | 0.93 | C49—H49 | 0.93 |
C27—C32 | 1.355 (4) | C50—C51 | 1.372 (5) |
C27—C28 | 1.515 (5) | C50—H50 | 0.93 |
C27—S2 | 1.728 (3) | C51—C52 | 1.368 (4) |
C28—C29 | 1.480 (7) | C51—H51 | 0.93 |
C28—C29' | 1.500 (8) | C52—H52 | 0.93 |
C28—H28A | 0.97 | ||
C6—C1—C7 | 111.4 (2) | H29A—C29—H29B | 108.4 |
C6—C1—C2 | 122.0 (2) | C29—C30—C31 | 113.5 (6) |
C7—C1—C2 | 126.5 (3) | C29—C30—H30A | 108.9 |
C1—C2—C3 | 112.0 (3) | C31—C30—H30A | 108.9 |
C1—C2—H2A | 109.2 | C29—C30—H30B | 108.9 |
C3—C2—H2A | 109.2 | C31—C30—H30B | 108.9 |
C1—C2—H2B | 109.2 | H30A—C30—H30B | 107.7 |
C3—C2—H2B | 109.2 | C28—C29'—C30' | 115.2 (11) |
H2A—C2—H2B | 107.9 | C28—C29'—H29C | 108.5 |
C4—C3—C2 | 117.2 (3) | C30'—C29'—H29C | 108.5 |
C4—C3—H3A | 108.0 | C28—C29'—H29D | 108.5 |
C2—C3—H3A | 108.0 | C30'—C29'—H29D | 108.5 |
C4—C3—H3B | 108.0 | H29C—C29'—H29D | 107.5 |
C2—C3—H3B | 108.0 | C29'—C30'—C31 | 105.7 (8) |
H3A—C3—H3B | 107.2 | C29'—C30'—H30C | 110.6 |
C5—C4—C3 | 117.1 (3) | C31—C30'—H30C | 110.6 |
C5—C4—H4A | 108.0 | C29'—C30'—H30D | 110.6 |
C3—C4—H4A | 108.0 | C31—C30'—H30D | 110.6 |
C5—C4—H4B | 108.0 | H30C—C30'—H30D | 108.7 |
C3—C4—H4B | 108.0 | C32—C31—C30' | 115.5 (6) |
H4A—C4—H4B | 107.3 | C32—C31—C30 | 111.0 (5) |
C4—C5—C6 | 110.7 (3) | C32—C31—H31A | 109.4 |
C4—C5—H5A | 109.5 | C30'—C31—H31A | 124.1 |
C6—C5—H5A | 109.5 | C30—C31—H31A | 109.4 |
C4—C5—H5B | 109.5 | C32—C31—H31B | 109.4 |
C6—C5—H5B | 109.5 | C30'—C31—H31B | 86.9 |
H5A—C5—H5B | 108.1 | C30—C31—H31B | 109.4 |
C1—C6—C5 | 125.3 (3) | H31A—C31—H31B | 108.0 |
C1—C6—S1 | 113.7 (2) | C32—C31—H31C | 109.2 |
C5—C6—S1 | 121.0 (2) | C30'—C31—H31C | 105.2 |
C8—C7—C12 | 115.8 (2) | C30—C31—H31C | 86.3 |
C8—C7—C1 | 112.5 (2) | H31B—C31—H31C | 128.8 |
C12—C7—C1 | 131.6 (2) | C32—C31—H31D | 107.9 |
N1—C8—C7 | 127.1 (2) | C30'—C31—H31D | 109.3 |
N1—C8—S1 | 121.3 (2) | C30—C31—H31D | 129.7 |
C7—C8—S1 | 111.57 (19) | H31A—C31—H31D | 85.6 |
N1—C9—C11 | 121.4 (2) | H31C—C31—H31D | 109.7 |
N1—C9—C10 | 114.7 (2) | C27—C32—C33 | 111.8 (3) |
C11—C9—C10 | 124.0 (2) | C27—C32—C31 | 121.7 (3) |
C9—C10—H10A | 109.5 | C33—C32—C31 | 126.5 (3) |
C9—C10—H10B | 109.5 | C34—C33—C38 | 115.9 (2) |
H10A—C10—H10B | 109.5 | C34—C33—C32 | 112.2 (3) |
C9—C10—H10C | 109.5 | C38—C33—C32 | 131.8 (3) |
H10A—C10—H10C | 109.5 | N4—C34—C33 | 127.3 (3) |
H10B—C10—H10C | 109.5 | N4—C34—S2 | 121.0 (2) |
C12—C11—C9 | 120.0 (2) | C33—C34—S2 | 111.7 (2) |
C12—C11—C14 | 118.4 (2) | N4—C35—C37 | 121.4 (3) |
C9—C11—C14 | 121.6 (2) | N4—C35—C36 | 114.1 (3) |
N2—C12—C11 | 122.8 (2) | C37—C35—C36 | 124.5 (3) |
N2—C12—C7 | 118.8 (2) | C35—C36—H36A | 109.5 |
C11—C12—C7 | 118.4 (2) | C35—C36—H36B | 109.5 |
N2—C13—O2 | 121.9 (2) | H36A—C36—H36B | 109.5 |
N2—C13—N3 | 127.0 (2) | C35—C36—H36C | 109.5 |
O2—C13—N3 | 111.1 (2) | H36A—C36—H36C | 109.5 |
O1—C14—N3 | 118.0 (2) | H36B—C36—H36C | 109.5 |
O1—C14—C11 | 127.1 (2) | C38—C37—C35 | 120.4 (3) |
N3—C14—C11 | 114.8 (2) | C38—C37—C40 | 118.4 (2) |
C16—C15—C20 | 122.2 (3) | C35—C37—C40 | 121.2 (2) |
C16—C15—O2 | 116.2 (3) | N5—C38—C33 | 118.7 (2) |
C20—C15—O2 | 121.4 (3) | N5—C38—C37 | 122.9 (2) |
C15—C16—C17 | 116.8 (3) | C33—C38—C37 | 118.3 (2) |
C15—C16—H16 | 121.6 | N5—C39—O4 | 121.5 (2) |
C17—C16—H16 | 121.6 | N5—C39—N6 | 127.1 (3) |
C18—C17—F1 | 118.3 (3) | O4—C39—N6 | 111.4 (2) |
C18—C17—C16 | 123.5 (3) | O3—C40—N6 | 119.0 (3) |
F1—C17—C16 | 118.1 (4) | O3—C40—C37 | 126.8 (3) |
C17—C18—C19 | 116.4 (3) | N6—C40—C37 | 114.2 (2) |
C17—C18—H18 | 121.8 | C46—C41—C42 | 121.4 (3) |
C19—C18—H18 | 121.8 | C46—C41—O4 | 116.5 (3) |
F2—C19—C18 | 117.3 (3) | C42—C41—O4 | 121.9 (3) |
F2—C19—C20 | 118.5 (3) | C43—C42—C41 | 117.1 (3) |
C18—C19—C20 | 124.2 (3) | C43—C42—H42 | 121.4 |
C19—C20—C15 | 116.8 (3) | C41—C42—H42 | 121.4 |
C19—C20—H20 | 121.6 | F3—C43—C44 | 117.7 (3) |
C15—C20—H20 | 121.6 | F3—C43—C42 | 118.3 (3) |
C26—C21—C22 | 121.2 (3) | C44—C43—C42 | 124.0 (3) |
C26—C21—N3 | 120.2 (3) | C45—C44—C43 | 115.8 (3) |
C22—C21—N3 | 118.5 (3) | C45—C44—H44 | 122.1 |
C21—C22—C23 | 119.3 (4) | C43—C44—H44 | 122.1 |
C21—C22—H22 | 120.3 | C44—C45—F4 | 118.1 (3) |
C23—C22—H22 | 120.3 | C44—C45—C46 | 124.1 (3) |
C24—C23—C22 | 118.9 (4) | F4—C45—C46 | 117.8 (3) |
C24—C23—H23 | 120.5 | C41—C46—C45 | 117.4 (3) |
C22—C23—H23 | 120.5 | C41—C46—H46 | 121.3 |
C23—C24—C25 | 121.5 (4) | C45—C46—H46 | 121.3 |
C23—C24—H24 | 119.2 | C48—C47—C52 | 121.0 (3) |
C25—C24—H24 | 119.2 | C48—C47—N6 | 119.8 (3) |
C24—C25—C26 | 119.5 (4) | C52—C47—N6 | 119.2 (3) |
C24—C25—H25 | 120.3 | C47—C48—C49 | 119.1 (3) |
C26—C25—H25 | 120.3 | C47—C48—H48 | 120.5 |
C21—C26—C25 | 119.5 (4) | C49—C48—H48 | 120.5 |
C21—C26—H26 | 120.3 | C50—C49—C48 | 120.6 (3) |
C25—C26—H26 | 120.3 | C50—C49—H49 | 119.7 |
C32—C27—C28 | 124.5 (3) | C48—C49—H49 | 119.7 |
C32—C27—S2 | 113.3 (2) | C49—C50—C51 | 119.8 (3) |
C28—C27—S2 | 122.1 (3) | C49—C50—H50 | 120.1 |
C29—C28—C27 | 112.0 (4) | C51—C50—H50 | 120.1 |
C29'—C28—C27 | 108.3 (5) | C52—C51—C50 | 121.1 (3) |
C29—C28—H28A | 109.2 | C52—C51—H51 | 119.4 |
C29'—C28—H28A | 78.5 | C50—C51—H51 | 119.4 |
C27—C28—H28A | 109.2 | C51—C52—C47 | 118.3 (3) |
C29—C28—H28B | 109.2 | C51—C52—H52 | 120.9 |
C29'—C28—H28B | 136.9 | C47—C52—H52 | 120.9 |
C27—C28—H28B | 109.2 | C9—N1—C8 | 117.1 (2) |
H28A—C28—H28B | 107.9 | C13—N2—C12 | 117.0 (2) |
C29—C28—H28C | 130.4 | C13—N3—C14 | 120.0 (2) |
C29'—C28—H28C | 106.9 | C13—N3—C21 | 122.4 (2) |
C27—C28—H28C | 110.7 | C14—N3—C21 | 117.7 (2) |
C29—C28—H28D | 78.2 | C35—N4—C34 | 116.6 (3) |
C29'—C28—H28D | 111.5 | C39—N5—C38 | 116.9 (2) |
C27—C28—H28D | 110.0 | C39—N6—C40 | 120.4 (2) |
H28A—C28—H28D | 133.2 | C39—N6—C47 | 122.5 (2) |
H28C—C28—H28D | 109.3 | C40—N6—C47 | 117.1 (2) |
C28—C29—C30 | 108.3 (8) | C13—O2—C15 | 118.1 (2) |
C28—C29—H29A | 110.0 | C39—O4—C41 | 118.4 (2) |
C30—C29—H29A | 110.0 | C8—S1—C6 | 90.83 (13) |
C28—C29—H29B | 110.0 | C34—S2—C27 | 90.96 (15) |
C30—C29—H29B | 110.0 | ||
C6—C1—C2—C3 | 4.8 (4) | C34—C33—C38—N5 | 175.7 (2) |
C7—C1—C2—C3 | −177.5 (3) | C32—C33—C38—N5 | −1.4 (4) |
C1—C2—C3—C4 | −27.4 (4) | C34—C33—C38—C37 | −2.6 (4) |
C2—C3—C4—C5 | 47.7 (6) | C32—C33—C38—C37 | −179.8 (3) |
C3—C4—C5—C6 | −40.2 (5) | C35—C37—C38—N5 | −178.4 (2) |
C7—C1—C6—C5 | −178.6 (3) | C40—C37—C38—N5 | 1.5 (4) |
C2—C1—C6—C5 | −0.6 (5) | C35—C37—C38—C33 | −0.1 (4) |
C7—C1—C6—S1 | 0.1 (3) | C40—C37—C38—C33 | 179.8 (2) |
C2—C1—C6—S1 | 178.1 (2) | C38—C37—C40—O3 | 177.6 (3) |
C4—C5—C6—C1 | 17.6 (5) | C35—C37—C40—O3 | −2.4 (4) |
C4—C5—C6—S1 | −161.0 (3) | C38—C37—C40—N6 | −2.5 (4) |
C6—C1—C7—C8 | 0.0 (3) | C35—C37—C40—N6 | 177.4 (2) |
C2—C1—C7—C8 | −177.9 (3) | C46—C41—C42—C43 | 2.9 (5) |
C6—C1—C7—C12 | −178.7 (3) | O4—C41—C42—C43 | 177.4 (3) |
C2—C1—C7—C12 | 3.4 (5) | C41—C42—C43—F3 | 178.0 (3) |
C12—C7—C8—N1 | −2.8 (4) | C41—C42—C43—C44 | −1.7 (6) |
C1—C7—C8—N1 | 178.2 (2) | F3—C43—C44—C45 | 179.8 (3) |
C12—C7—C8—S1 | 178.86 (18) | C42—C43—C44—C45 | −0.4 (6) |
C1—C7—C8—S1 | −0.1 (3) | C43—C44—C45—F4 | −179.8 (3) |
N1—C9—C11—C12 | −1.3 (4) | C43—C44—C45—C46 | 1.6 (6) |
C10—C9—C11—C12 | 177.9 (3) | C42—C41—C46—C45 | −2.0 (5) |
N1—C9—C11—C14 | 178.9 (2) | O4—C41—C46—C45 | −176.7 (3) |
C10—C9—C11—C14 | −1.9 (4) | C44—C45—C46—C41 | −0.4 (5) |
C9—C11—C12—N2 | 178.8 (2) | F4—C45—C46—C41 | −179.1 (3) |
C14—C11—C12—N2 | −1.4 (4) | C52—C47—C48—C49 | 0.3 (5) |
C9—C11—C12—C7 | −0.5 (4) | N6—C47—C48—C49 | −177.1 (3) |
C14—C11—C12—C7 | 179.3 (2) | C47—C48—C49—C50 | 0.2 (5) |
C8—C7—C12—N2 | −177.0 (2) | C48—C49—C50—C51 | −1.0 (6) |
C1—C7—C12—N2 | 1.7 (4) | C49—C50—C51—C52 | 1.4 (6) |
C8—C7—C12—C11 | 2.4 (4) | C50—C51—C52—C47 | −0.9 (6) |
C1—C7—C12—C11 | −178.9 (3) | C48—C47—C52—C51 | 0.1 (5) |
C12—C11—C14—O1 | −179.6 (3) | N6—C47—C52—C51 | 177.5 (3) |
C9—C11—C14—O1 | 0.2 (5) | C11—C9—N1—C8 | 1.1 (4) |
C12—C11—C14—N3 | −0.1 (4) | C10—C9—N1—C8 | −178.2 (2) |
C9—C11—C14—N3 | 179.8 (2) | C7—C8—N1—C9 | 1.0 (4) |
C20—C15—C16—C17 | −1.2 (5) | S1—C8—N1—C9 | 179.2 (2) |
O2—C15—C16—C17 | −176.0 (3) | O2—C13—N2—C12 | −178.3 (3) |
C15—C16—C17—C18 | 1.6 (5) | N3—C13—N2—C12 | 1.9 (5) |
C15—C16—C17—F1 | 179.2 (3) | C11—C12—N2—C13 | 0.5 (4) |
F1—C17—C18—C19 | −179.0 (3) | C7—C12—N2—C13 | 179.9 (3) |
C16—C17—C18—C19 | −1.4 (6) | N2—C13—N3—C14 | −3.4 (5) |
C17—C18—C19—F2 | −178.2 (3) | O2—C13—N3—C14 | 176.8 (2) |
C17—C18—C19—C20 | 0.9 (5) | N2—C13—N3—C21 | 176.9 (3) |
F2—C19—C20—C15 | 178.4 (3) | O2—C13—N3—C21 | −2.9 (4) |
C18—C19—C20—C15 | −0.6 (5) | O1—C14—N3—C13 | −178.2 (3) |
C16—C15—C20—C19 | 0.8 (5) | C11—C14—N3—C13 | 2.2 (4) |
O2—C15—C20—C19 | 175.3 (3) | O1—C14—N3—C21 | 1.5 (4) |
C26—C21—C22—C23 | −1.3 (5) | C11—C14—N3—C21 | −178.1 (3) |
N3—C21—C22—C23 | −178.6 (3) | C26—C21—N3—C13 | 110.3 (3) |
C21—C22—C23—C24 | 1.5 (5) | C22—C21—N3—C13 | −72.5 (4) |
C22—C23—C24—C25 | −0.4 (6) | C26—C21—N3—C14 | −69.5 (4) |
C23—C24—C25—C26 | −0.9 (6) | C22—C21—N3—C14 | 107.8 (3) |
C22—C21—C26—C25 | 0.0 (5) | C37—C35—N4—C34 | −2.2 (4) |
N3—C21—C26—C25 | 177.2 (3) | C36—C35—N4—C34 | 177.8 (3) |
C24—C25—C26—C21 | 1.1 (5) | C33—C34—N4—C35 | −0.9 (5) |
C32—C27—C28—C29 | −22.5 (7) | S2—C34—N4—C35 | 179.7 (2) |
S2—C27—C28—C29 | 158.9 (5) | O4—C39—N5—C38 | 178.7 (2) |
C32—C27—C28—C29' | 14.7 (8) | N6—C39—N5—C38 | −1.3 (4) |
S2—C27—C28—C29' | −163.9 (6) | C33—C38—N5—C39 | −177.9 (2) |
C29'—C28—C29—C30 | −42.1 (8) | C37—C38—N5—C39 | 0.4 (4) |
C27—C28—C29—C30 | 48.7 (9) | N5—C39—N6—C40 | 0.1 (4) |
C28—C29—C30—C31 | −62.0 (13) | O4—C39—N6—C40 | −179.9 (2) |
C29—C28—C29'—C30' | 52.6 (10) | N5—C39—N6—C47 | 179.5 (3) |
C27—C28—C29'—C30' | −49.8 (13) | O4—C39—N6—C47 | −0.4 (4) |
C28—C29'—C30'—C31 | 63.1 (19) | O3—C40—N6—C39 | −178.3 (3) |
C29'—C30'—C31—C32 | −40.6 (15) | C37—C40—N6—C39 | 1.8 (4) |
C29'—C30'—C31—C30 | 43.4 (15) | O3—C40—N6—C47 | 2.2 (4) |
C29—C30—C31—C32 | 43.3 (11) | C37—C40—N6—C47 | −177.6 (2) |
C29—C30—C31—C30' | −62.7 (19) | C48—C47—N6—C39 | −110.3 (3) |
C28—C27—C32—C33 | −178.3 (3) | C52—C47—N6—C39 | 72.3 (4) |
S2—C27—C32—C33 | 0.5 (4) | C48—C47—N6—C40 | 69.2 (3) |
C28—C27—C32—C31 | 4.0 (5) | C52—C47—N6—C40 | −108.3 (3) |
S2—C27—C32—C31 | −177.2 (2) | N2—C13—O2—C15 | 7.3 (5) |
C30'—C31—C32—C27 | 10.6 (8) | N3—C13—O2—C15 | −172.9 (3) |
C30—C31—C32—C27 | −14.2 (6) | C16—C15—O2—C13 | −124.9 (3) |
C30'—C31—C32—C33 | −166.7 (7) | C20—C15—O2—C13 | 60.3 (4) |
C30—C31—C32—C33 | 168.5 (5) | N5—C39—O4—C41 | −3.7 (4) |
C27—C32—C33—C34 | −0.7 (4) | N6—C39—O4—C41 | 176.3 (2) |
C31—C32—C33—C34 | 176.9 (3) | C46—C41—O4—C39 | −120.4 (3) |
C27—C32—C33—C38 | 176.6 (3) | C42—C41—O4—C39 | 64.9 (4) |
C31—C32—C33—C38 | −5.9 (5) | N1—C8—S1—C6 | −178.3 (2) |
C38—C33—C34—N4 | 3.4 (4) | C7—C8—S1—C6 | 0.1 (2) |
C32—C33—C34—N4 | −178.9 (3) | C1—C6—S1—C8 | −0.1 (2) |
C38—C33—C34—S2 | −177.2 (2) | C5—C6—S1—C8 | 178.7 (3) |
C32—C33—C34—S2 | 0.6 (3) | N4—C34—S2—C27 | 179.3 (3) |
N4—C35—C37—C38 | 2.7 (4) | C33—C34—S2—C27 | −0.3 (2) |
C36—C35—C37—C38 | −177.3 (3) | C32—C27—S2—C34 | −0.1 (3) |
N4—C35—C37—C40 | −177.2 (3) | C28—C27—S2—C34 | 178.6 (3) |
C36—C35—C37—C40 | 2.8 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
C4—H4A···O1i | 0.97 | 2.42 | 3.159 (4) | 132 |
C29—H29A···O3ii | 0.97 | 2.54 | 3.504 (12) | 170 |
Symmetry codes: (i) x+1, y, z; (ii) −x, −y+2, −z+1. |
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