Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804005112/om6217sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804005112/om6217Isup2.hkl |
CCDC reference: 238773
Key indicators
- Single-crystal X-ray study
- T = 130 K
- Mean (C-C) = 0.007 Å
- R factor = 0.067
- wR factor = 0.151
- Data-to-parameter ratio = 14.2
checkCIF/PLATON results
No syntax errors found
Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.153 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.15 PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 33 Perc. PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.56 Ratio
Alert level C PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.95 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.57 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C10 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C11 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C22 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C47 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C44A PLAT301_ALERT_3_C Main Residue Disorder ......................... 7.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C22 - C23 ... 1.42 Ang. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 40.90 Deg. C44A -C43 -C44 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 32.60 Deg. C48 -C43 -C48A 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: KappaCCD Server Software (Nonius, 1997); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL-2000 (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: maXus (MacKat et al. 1998); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).
C58H64N2S2 | F(000) = 1832 |
Mr = 853.23 | Dx = 1.185 Mg m−3 |
Monoclinic, P21/c | Melting point: 295(2)K K |
Hall symbol: -P 2ybc | Mo Kα radiation, λ = 0.71073 Å |
a = 17.4640 (9) Å | Cell parameters from 102 reflections |
b = 9.4710 (5) Å | θ = 2.4–24.4° |
c = 29.8230 (19) Å | µ = 0.15 mm−1 |
β = 104.153 (2)° | T = 130 K |
V = 4783.0 (5) Å3 | Needle, yellow |
Z = 4 | 0.48 × 0.12 × 0.02 mm |
Nonius KappaCCD diffractometer | 8601 independent reflections |
Radiation source: fine-focus sealed tube | 2806 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.153 |
φ scan | θmax = 25.7°, θmin = 3.1° |
Absorption correction: multi-scan (HKL2000; Otwinowski & Minor 1997) | h = −21→21 |
Tmin = 0.932, Tmax = 0.996 | k = −11→10 |
71973 measured reflections | l = −36→36 |
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)] = 0.067 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.151 | H-atom parameters constrained |
S = 0.86 | w = 1/[σ2(Fo2)] |
8601 reflections | (Δ/σ)max = 0.010 |
607 parameters | Δρmax = 0.50 e Å−3 |
60 restraints | Δρmin = −0.35 e Å−3 |
Experimental. Data was collected with ω and φ scans in 1.0° increments with 60 second exposures per degree. Crystal-to-detector distance was 30 mm. 71973 full and partial reflection were integrated. |
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) | |
S1 | 0.65099 (7) | 0.48095 (13) | 0.81885 (5) | 0.0335 (4) | |
S2 | 0.50085 (7) | 0.16534 (13) | 0.84792 (5) | 0.0316 (3) | |
N1 | 0.7818 (2) | 0.6820 (4) | 0.82696 (14) | 0.0322 (10) | |
N2 | 0.3611 (2) | 0.0160 (4) | 0.85882 (14) | 0.0316 (10) | |
C1 | 0.6255 (3) | 0.3091 (4) | 0.82788 (16) | 0.0274 (12) | |
C2 | 0.6895 (3) | 0.2339 (5) | 0.85290 (17) | 0.0298 (13) | |
C3 | 0.7580 (3) | 0.3208 (5) | 0.86465 (17) | 0.0372 (13) | |
H3 | 0.8075 | 0.2863 | 0.8819 | 0.045* | |
C4 | 0.7476 (3) | 0.4564 (5) | 0.84954 (16) | 0.0304 (13) | |
C5 | 0.8022 (3) | 0.5731 (5) | 0.85545 (18) | 0.0336 (13) | |
C6 | 0.8719 (3) | 0.5730 (5) | 0.89114 (16) | 0.0319 (13) | |
H6 | 0.8832 | 0.4939 | 0.9113 | 0.038* | |
C7 | 0.9238 (3) | 0.6838 (5) | 0.89764 (16) | 0.0296 (12) | |
C8 | 0.9060 (3) | 0.7986 (5) | 0.86622 (18) | 0.0340 (13) | |
C9 | 0.9572 (3) | 0.9137 (6) | 0.8654 (2) | 0.0561 (17) | |
H9 | 1.0064 | 0.9181 | 0.8877 | 0.067* | |
C10 | 0.9373 (4) | 1.0182 (7) | 0.8335 (2) | 0.089 (3) | |
H10 | 0.9724 | 1.0949 | 0.8335 | 0.106* | |
C11 | 0.8651 (4) | 1.0121 (7) | 0.8006 (2) | 0.088 (3) | |
H11 | 0.8515 | 1.0855 | 0.7783 | 0.106* | |
C12 | 0.8144 (3) | 0.9043 (6) | 0.7997 (2) | 0.0513 (16) | |
H12 | 0.7653 | 0.9032 | 0.7773 | 0.062* | |
C13 | 0.8343 (3) | 0.7929 (5) | 0.83198 (17) | 0.0321 (13) | |
C14 | 0.9959 (3) | 0.6792 (5) | 0.93647 (17) | 0.0296 (13) | |
C15 | 1.0178 (3) | 0.7909 (5) | 0.96712 (18) | 0.0386 (14) | |
H15 | 0.9856 | 0.8729 | 0.9634 | 0.046* | |
C16 | 1.0854 (3) | 0.7858 (6) | 1.00299 (19) | 0.0463 (15) | |
H16 | 1.0994 | 0.8630 | 1.0237 | 0.056* | |
C17 | 1.1321 (3) | 0.6659 (6) | 1.00794 (18) | 0.0431 (14) | |
H17 | 1.1798 | 0.6629 | 1.0315 | 0.052* | |
C18 | 1.1106 (3) | 0.5508 (5) | 0.97935 (17) | 0.0382 (14) | |
H18 | 1.1420 | 0.4677 | 0.9839 | 0.046* | |
C19 | 1.0426 (3) | 0.5580 (5) | 0.94377 (18) | 0.0379 (14) | |
H19 | 1.0275 | 0.4788 | 0.9240 | 0.045* | |
C20 | 0.6895 (3) | 0.0821 (5) | 0.86838 (17) | 0.0369 (14) | |
H20A | 0.7360 | 0.0329 | 0.8623 | 0.044* | |
H20B | 0.6415 | 0.0344 | 0.8502 | 0.044* | |
C21 | 0.6919 (3) | 0.0709 (5) | 0.91971 (18) | 0.0533 (16) | |
H21A | 0.6570 | 0.1443 | 0.9276 | 0.064* | |
H21B | 0.7464 | 0.0904 | 0.9379 | 0.064* | |
C22 | 0.6656 (4) | −0.0770 (7) | 0.9342 (2) | 0.082 (2) | |
H22A | 0.6690 | −0.0765 | 0.9678 | 0.098* | |
H22B | 0.6096 | −0.0932 | 0.9179 | 0.098* | |
C23 | 0.7118 (4) | −0.1900 (6) | 0.9239 (2) | 0.071 (2) | |
H23A | 0.7682 | −0.1626 | 0.9331 | 0.085* | |
H23B | 0.6978 | −0.2062 | 0.8901 | 0.085* | |
C24 | 0.7007 (3) | −0.3304 (5) | 0.9487 (2) | 0.0587 (17) | |
H24A | 0.7387 | −0.4000 | 0.9420 | 0.070* | |
H24B | 0.7159 | −0.3126 | 0.9825 | 0.070* | |
C25 | 0.6194 (3) | −0.3990 (5) | 0.93727 (17) | 0.0457 (15) | |
H25A | 0.5803 | −0.3312 | 0.9437 | 0.055* | |
H25B | 0.6040 | −0.4220 | 0.9039 | 0.055* | |
C26 | 0.6176 (3) | −0.5331 (5) | 0.96512 (19) | 0.0496 (16) | |
H26A | 0.6334 | −0.5098 | 0.9985 | 0.060* | |
H26B | 0.6568 | −0.6006 | 0.9586 | 0.060* | |
C27 | 0.5367 (3) | −0.6041 (5) | 0.95445 (17) | 0.0454 (15) | |
H27A | 0.4970 | −0.5347 | 0.9592 | 0.054* | |
H27B | 0.5223 | −0.6323 | 0.9215 | 0.054* | |
C28 | 0.5331 (3) | −0.7338 (5) | 0.98415 (18) | 0.0408 (14) | |
H28A | 0.5449 | −0.7044 | 1.0170 | 0.049* | |
H28B | 0.5748 | −0.8007 | 0.9807 | 0.049* | |
C29 | 0.4538 (3) | −0.8108 (6) | 0.97234 (19) | 0.0550 (17) | |
H29A | 0.4117 | −0.7451 | 0.9750 | 0.083* | |
H29B | 0.4554 | −0.8896 | 0.9938 | 0.083* | |
H29C | 0.4434 | −0.8470 | 0.9406 | 0.083* | |
C30 | 0.5427 (3) | 0.2649 (5) | 0.81111 (16) | 0.0277 (12) | |
C31 | 0.4894 (3) | 0.2947 (5) | 0.77053 (17) | 0.0289 (12) | |
C32 | 0.4143 (3) | 0.2370 (5) | 0.76979 (17) | 0.0305 (13) | |
H32 | 0.3697 | 0.2493 | 0.7445 | 0.037* | |
C33 | 0.4111 (3) | 0.1623 (5) | 0.80853 (16) | 0.0263 (12) | |
C34 | 0.3457 (3) | 0.0822 (5) | 0.81868 (18) | 0.0287 (12) | |
C35 | 0.2719 (3) | 0.0786 (5) | 0.78663 (17) | 0.0338 (13) | |
H35 | 0.2646 | 0.1287 | 0.7583 | 0.041* | |
C36 | 0.2102 (3) | 0.0035 (5) | 0.79576 (17) | 0.0316 (13) | |
C37 | 0.2245 (3) | −0.0707 (5) | 0.83871 (18) | 0.0325 (13) | |
C38 | 0.1665 (3) | −0.1514 (5) | 0.85370 (19) | 0.0388 (14) | |
H38 | 0.1146 | −0.1580 | 0.8343 | 0.047* | |
C39 | 0.1840 (3) | −0.2191 (5) | 0.8951 (2) | 0.0454 (15) | |
H39 | 0.1443 | −0.2729 | 0.9040 | 0.054* | |
C40 | 0.2595 (3) | −0.2107 (6) | 0.92469 (19) | 0.0472 (16) | |
H40 | 0.2711 | −0.2586 | 0.9536 | 0.057* | |
C41 | 0.3166 (3) | −0.1328 (5) | 0.91163 (19) | 0.0432 (15) | |
H41 | 0.3680 | −0.1280 | 0.9317 | 0.052* | |
C42 | 0.3008 (3) | −0.0603 (5) | 0.86942 (17) | 0.0309 (13) | |
C43 | 0.1317 (3) | 0.0064 (7) | 0.76230 (19) | 0.0459 (16) | |
C44 | 0.0873 (5) | 0.1416 (11) | 0.7574 (3) | 0.039 (3) | 0.617 (10) |
H44 | 0.1080 | 0.2197 | 0.7766 | 0.047* | 0.617 (10) |
C44A | 0.0709 (13) | 0.051 (2) | 0.7671 (7) | 0.085 (7) | 0.383 (10) |
H44A | 0.0708 | 0.0872 | 0.7968 | 0.102* | 0.383 (10) |
C45 | 0.0172 (5) | 0.1539 (12) | 0.7255 (3) | 0.050 (3) | 0.617 (10) |
H45 | −0.0093 | 0.2424 | 0.7215 | 0.060* | 0.617 (10) |
C45A | −0.0033 (12) | 0.055 (2) | 0.7325 (8) | 0.078 (7) | 0.383 (10) |
H45A | −0.0477 | 0.1074 | 0.7363 | 0.094* | 0.383 (10) |
C46 | −0.0149 (7) | 0.0452 (15) | 0.7002 (5) | 0.058 (4) | 0.617 (10) |
H46 | −0.0637 | 0.0564 | 0.6779 | 0.070* | 0.617 (10) |
C46A | −0.0040 (13) | −0.024 (2) | 0.6927 (7) | 0.043 (5) | 0.383 (10) |
H46A | −0.0508 | −0.0251 | 0.6685 | 0.052* | 0.383 (10) |
C47 | 0.0215 (9) | −0.0826 (15) | 0.7057 (6) | 0.089 (6) | 0.617 (10) |
H47 | −0.0029 | −0.1622 | 0.6886 | 0.107* | 0.617 (10) |
C47A | 0.0576 (8) | −0.0988 (13) | 0.6874 (5) | 0.025 (4) | 0.383 (10) |
H47A | 0.0531 | −0.1543 | 0.6603 | 0.030* | 0.383 (10) |
C48 | 0.0960 (8) | −0.0956 (13) | 0.7371 (5) | 0.075 (4) | 0.617 (10) |
H48 | 0.1214 | −0.1850 | 0.7398 | 0.089* | 0.617 (10) |
C48A | 0.1299 (9) | −0.0965 (15) | 0.7215 (5) | 0.033 (4) | 0.383 (10) |
H48A | 0.1738 | −0.1533 | 0.7197 | 0.040* | 0.383 (10) |
C49 | 0.5032 (3) | 0.3747 (5) | 0.72955 (16) | 0.0328 (13) | |
H49A | 0.5516 | 0.4325 | 0.7396 | 0.039* | |
H49B | 0.4583 | 0.4397 | 0.7180 | 0.039* | |
C50 | 0.5120 (3) | 0.2776 (5) | 0.68994 (16) | 0.0341 (13) | |
H50A | 0.4674 | 0.2102 | 0.6831 | 0.041* | |
H50B | 0.5086 | 0.3356 | 0.6619 | 0.041* | |
C51 | 0.5895 (3) | 0.1943 (5) | 0.70014 (17) | 0.0363 (13) | |
H51A | 0.6343 | 0.2615 | 0.7065 | 0.044* | |
H51B | 0.5933 | 0.1369 | 0.7284 | 0.044* | |
C52 | 0.5968 (3) | 0.0978 (5) | 0.66097 (17) | 0.0397 (14) | |
H52A | 0.5846 | 0.1527 | 0.6318 | 0.048* | |
H52B | 0.5569 | 0.0219 | 0.6579 | 0.048* | |
C53 | 0.6775 (3) | 0.0308 (5) | 0.66711 (17) | 0.0366 (14) | |
H53A | 0.7176 | 0.1067 | 0.6711 | 0.044* | |
H53B | 0.6891 | −0.0263 | 0.6958 | 0.044* | |
C54 | 0.6855 (3) | −0.0627 (5) | 0.62712 (17) | 0.0361 (13) | |
H54A | 0.6716 | −0.0068 | 0.5982 | 0.043* | |
H54B | 0.6471 | −0.1412 | 0.6240 | 0.043* | |
C55 | 0.7681 (3) | −0.1243 (5) | 0.63269 (17) | 0.0393 (14) | |
H55A | 0.8066 | −0.0458 | 0.6366 | 0.047* | |
H55B | 0.7815 | −0.1821 | 0.6612 | 0.047* | |
C56 | 0.7767 (3) | −0.2156 (5) | 0.59188 (17) | 0.0397 (14) | |
H56A | 0.7379 | −0.2938 | 0.5878 | 0.048* | |
H56B | 0.7638 | −0.1577 | 0.5634 | 0.048* | |
C57 | 0.8584 (3) | −0.2771 (5) | 0.59778 (18) | 0.0440 (15) | |
H57A | 0.8700 | −0.3402 | 0.6251 | 0.053* | |
H57B | 0.8975 | −0.1995 | 0.6039 | 0.053* | |
C58 | 0.8681 (3) | −0.3607 (6) | 0.5554 (2) | 0.0628 (18) | |
H58A | 0.8332 | −0.4432 | 0.5510 | 0.094* | |
H58B | 0.9231 | −0.3919 | 0.5604 | 0.094* | |
H58C | 0.8543 | −0.3003 | 0.5280 | 0.094* |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.0323 (8) | 0.0294 (7) | 0.0367 (9) | −0.0018 (6) | 0.0039 (7) | 0.0023 (7) |
S2 | 0.0320 (8) | 0.0343 (8) | 0.0273 (8) | −0.0007 (6) | 0.0053 (6) | 0.0016 (7) |
N1 | 0.032 (2) | 0.031 (3) | 0.033 (3) | −0.002 (2) | 0.008 (2) | −0.003 (2) |
N2 | 0.033 (3) | 0.033 (3) | 0.031 (3) | −0.003 (2) | 0.011 (2) | −0.002 (2) |
C1 | 0.035 (3) | 0.020 (3) | 0.027 (3) | 0.000 (2) | 0.006 (3) | −0.001 (2) |
C2 | 0.030 (3) | 0.028 (3) | 0.031 (3) | 0.000 (3) | 0.007 (3) | 0.001 (3) |
C3 | 0.036 (3) | 0.036 (3) | 0.033 (4) | −0.002 (3) | −0.004 (3) | 0.001 (3) |
C4 | 0.024 (3) | 0.031 (3) | 0.031 (3) | −0.009 (2) | −0.003 (3) | −0.001 (3) |
C5 | 0.033 (3) | 0.035 (3) | 0.032 (4) | −0.002 (3) | 0.006 (3) | 0.002 (3) |
C6 | 0.035 (3) | 0.033 (3) | 0.024 (3) | 0.000 (3) | −0.001 (3) | 0.011 (3) |
C7 | 0.031 (3) | 0.032 (3) | 0.025 (3) | 0.001 (3) | 0.006 (3) | −0.003 (3) |
C8 | 0.026 (3) | 0.037 (3) | 0.038 (4) | −0.001 (3) | 0.005 (3) | 0.004 (3) |
C9 | 0.042 (4) | 0.058 (4) | 0.063 (5) | −0.024 (3) | 0.003 (3) | 0.019 (4) |
C10 | 0.062 (5) | 0.077 (5) | 0.105 (6) | −0.038 (4) | −0.024 (5) | 0.057 (5) |
C11 | 0.059 (4) | 0.077 (5) | 0.108 (6) | −0.026 (4) | −0.020 (4) | 0.068 (5) |
C12 | 0.041 (4) | 0.048 (4) | 0.059 (4) | −0.009 (3) | 0.003 (3) | 0.023 (3) |
C13 | 0.031 (3) | 0.030 (3) | 0.035 (4) | 0.003 (3) | 0.008 (3) | 0.005 (3) |
C14 | 0.030 (3) | 0.031 (3) | 0.031 (3) | −0.008 (3) | 0.011 (3) | 0.001 (3) |
C15 | 0.037 (3) | 0.036 (3) | 0.038 (4) | −0.001 (3) | 0.000 (3) | −0.009 (3) |
C16 | 0.051 (4) | 0.043 (4) | 0.041 (4) | −0.008 (3) | 0.003 (3) | −0.006 (3) |
C17 | 0.034 (3) | 0.054 (4) | 0.038 (4) | −0.009 (3) | 0.002 (3) | 0.003 (3) |
C18 | 0.042 (3) | 0.036 (3) | 0.033 (4) | 0.003 (3) | 0.003 (3) | 0.002 (3) |
C19 | 0.031 (3) | 0.036 (3) | 0.045 (4) | −0.011 (3) | 0.006 (3) | 0.000 (3) |
C20 | 0.039 (3) | 0.025 (3) | 0.043 (4) | 0.000 (3) | 0.004 (3) | 0.005 (3) |
C21 | 0.088 (5) | 0.030 (3) | 0.033 (4) | −0.013 (3) | −0.001 (3) | 0.007 (3) |
C22 | 0.121 (6) | 0.078 (5) | 0.050 (5) | 0.032 (5) | 0.029 (4) | 0.020 (4) |
C23 | 0.106 (5) | 0.072 (5) | 0.040 (4) | 0.030 (4) | 0.030 (4) | 0.019 (4) |
C24 | 0.091 (5) | 0.027 (3) | 0.055 (4) | −0.006 (3) | 0.014 (4) | 0.012 (3) |
C25 | 0.072 (4) | 0.038 (3) | 0.027 (4) | 0.008 (3) | 0.013 (3) | −0.001 (3) |
C26 | 0.057 (4) | 0.043 (4) | 0.045 (4) | 0.009 (3) | 0.006 (3) | 0.006 (3) |
C27 | 0.065 (4) | 0.044 (4) | 0.026 (4) | 0.005 (3) | 0.008 (3) | −0.004 (3) |
C28 | 0.046 (3) | 0.035 (3) | 0.042 (4) | 0.005 (3) | 0.012 (3) | −0.004 (3) |
C29 | 0.060 (4) | 0.061 (4) | 0.047 (4) | −0.008 (3) | 0.018 (3) | −0.006 (3) |
C30 | 0.033 (3) | 0.028 (3) | 0.022 (3) | −0.006 (2) | 0.006 (3) | −0.001 (2) |
C31 | 0.030 (3) | 0.024 (3) | 0.030 (3) | 0.000 (2) | 0.003 (3) | −0.005 (3) |
C32 | 0.027 (3) | 0.028 (3) | 0.033 (4) | 0.000 (2) | 0.001 (3) | −0.009 (3) |
C33 | 0.027 (3) | 0.033 (3) | 0.019 (3) | 0.003 (3) | 0.006 (2) | 0.004 (3) |
C34 | 0.035 (3) | 0.027 (3) | 0.023 (3) | 0.009 (3) | 0.006 (3) | −0.003 (3) |
C35 | 0.039 (3) | 0.038 (3) | 0.025 (3) | 0.000 (3) | 0.009 (3) | 0.002 (3) |
C36 | 0.027 (3) | 0.039 (3) | 0.028 (3) | 0.000 (3) | 0.006 (3) | 0.003 (3) |
C37 | 0.025 (3) | 0.031 (3) | 0.042 (4) | 0.003 (3) | 0.009 (3) | −0.008 (3) |
C38 | 0.025 (3) | 0.050 (4) | 0.039 (4) | −0.002 (3) | 0.003 (3) | −0.005 (3) |
C39 | 0.038 (4) | 0.047 (4) | 0.057 (5) | −0.001 (3) | 0.023 (3) | 0.012 (3) |
C40 | 0.037 (3) | 0.058 (4) | 0.047 (4) | 0.004 (3) | 0.011 (3) | 0.016 (3) |
C41 | 0.028 (3) | 0.049 (4) | 0.054 (4) | −0.002 (3) | 0.013 (3) | 0.006 (3) |
C42 | 0.034 (3) | 0.030 (3) | 0.029 (3) | 0.004 (3) | 0.007 (3) | 0.010 (3) |
C43 | 0.026 (3) | 0.074 (5) | 0.037 (4) | −0.017 (3) | 0.007 (3) | 0.004 (3) |
C44 | 0.035 (4) | 0.042 (4) | 0.036 (4) | 0.007 (4) | 0.000 (3) | 0.003 (4) |
C44A | 0.082 (8) | 0.091 (8) | 0.080 (8) | 0.006 (5) | 0.016 (5) | −0.012 (5) |
C45 | 0.046 (5) | 0.052 (5) | 0.048 (5) | 0.004 (4) | 0.006 (4) | 0.000 (4) |
C45A | 0.072 (8) | 0.085 (8) | 0.076 (8) | 0.007 (5) | 0.016 (5) | −0.010 (5) |
C46 | 0.053 (5) | 0.067 (6) | 0.057 (6) | 0.005 (4) | 0.017 (4) | 0.005 (4) |
C46A | 0.043 (7) | 0.039 (7) | 0.043 (7) | −0.007 (5) | 0.001 (4) | −0.004 (5) |
C47 | 0.085 (7) | 0.078 (7) | 0.095 (7) | −0.008 (5) | 0.005 (5) | −0.006 (5) |
C47A | 0.026 (5) | 0.027 (5) | 0.020 (6) | −0.006 (4) | 0.004 (4) | −0.004 (4) |
C48 | 0.076 (6) | 0.064 (5) | 0.077 (6) | 0.006 (4) | 0.006 (4) | −0.007 (4) |
C48A | 0.035 (6) | 0.034 (6) | 0.029 (6) | −0.002 (4) | 0.007 (4) | 0.003 (4) |
C49 | 0.041 (3) | 0.033 (3) | 0.025 (3) | −0.002 (3) | 0.008 (3) | 0.001 (3) |
C50 | 0.039 (3) | 0.035 (3) | 0.027 (3) | −0.004 (3) | 0.005 (3) | 0.001 (3) |
C51 | 0.042 (3) | 0.036 (3) | 0.033 (4) | 0.000 (3) | 0.014 (3) | 0.004 (3) |
C52 | 0.040 (3) | 0.041 (3) | 0.040 (4) | 0.001 (3) | 0.015 (3) | 0.000 (3) |
C53 | 0.048 (3) | 0.030 (3) | 0.033 (4) | −0.009 (3) | 0.012 (3) | −0.005 (3) |
C54 | 0.035 (3) | 0.039 (3) | 0.033 (3) | −0.006 (3) | 0.006 (3) | −0.004 (3) |
C55 | 0.041 (3) | 0.047 (4) | 0.031 (4) | −0.004 (3) | 0.010 (3) | 0.004 (3) |
C56 | 0.040 (3) | 0.044 (3) | 0.037 (4) | −0.003 (3) | 0.014 (3) | 0.003 (3) |
C57 | 0.038 (3) | 0.044 (4) | 0.052 (4) | 0.006 (3) | 0.013 (3) | 0.009 (3) |
C58 | 0.060 (4) | 0.051 (4) | 0.079 (5) | 0.018 (3) | 0.020 (4) | −0.008 (4) |
S1—C1 | 1.726 (4) | C31—C32 | 1.417 (6) |
S1—C4 | 1.728 (5) | C31—C49 | 1.506 (6) |
S2—C33 | 1.714 (4) | C32—C33 | 1.368 (6) |
S2—C30 | 1.738 (4) | C32—H32 | 0.9500 |
N1—C5 | 1.328 (5) | C33—C34 | 1.464 (6) |
N1—C13 | 1.378 (5) | C34—C35 | 1.405 (6) |
N2—C34 | 1.319 (5) | C35—C36 | 1.372 (6) |
N2—C42 | 1.375 (5) | C35—H35 | 0.9500 |
C1—C2 | 1.381 (6) | C36—C37 | 1.429 (6) |
C1—C30 | 1.470 (6) | C36—C43 | 1.486 (7) |
C2—C3 | 1.423 (6) | C37—C42 | 1.424 (6) |
C2—C20 | 1.511 (6) | C37—C38 | 1.426 (6) |
C3—C4 | 1.358 (6) | C38—C39 | 1.357 (6) |
C3—H3 | 0.9500 | C38—H38 | 0.9500 |
C4—C5 | 1.442 (6) | C39—C40 | 1.399 (7) |
C5—C6 | 1.407 (6) | C39—H39 | 0.9500 |
C6—C7 | 1.369 (6) | C40—C41 | 1.372 (6) |
C6—H6 | 0.9500 | C40—H40 | 0.9500 |
C7—C8 | 1.419 (6) | C41—C42 | 1.401 (6) |
C7—C14 | 1.489 (6) | C41—H41 | 0.9500 |
C8—C13 | 1.410 (6) | C43—C44A | 1.183 (19) |
C8—C9 | 1.413 (6) | C43—C48 | 1.287 (12) |
C9—C10 | 1.359 (7) | C43—C44 | 1.485 (11) |
C9—H9 | 0.9500 | C43—C48A | 1.552 (16) |
C10—C11 | 1.397 (8) | C44—C45 | 1.360 (11) |
C10—H10 | 0.9500 | C44—H44 | 0.9500 |
C11—C12 | 1.347 (7) | C44A—C45A | 1.45 (3) |
C11—H11 | 0.9500 | C44A—H44A | 0.9500 |
C12—C13 | 1.414 (6) | C45—C46 | 1.318 (16) |
C12—H12 | 0.9500 | C45—H45 | 0.9500 |
C14—C15 | 1.389 (6) | C45A—C46A | 1.40 (3) |
C14—C19 | 1.394 (6) | C45A—H45A | 0.9500 |
C15—C16 | 1.387 (6) | C46—C47 | 1.358 (18) |
C15—H15 | 0.9500 | C46—H46 | 0.9500 |
C16—C17 | 1.384 (6) | C46A—C47A | 1.33 (3) |
C16—H16 | 0.9500 | C46A—H46A | 0.9500 |
C17—C18 | 1.378 (6) | C47—C48 | 1.411 (16) |
C17—H17 | 0.9500 | C47—H47 | 0.9500 |
C18—C19 | 1.388 (6) | C47A—C48A | 1.415 (18) |
C18—H18 | 0.9500 | C47A—H47A | 0.9500 |
C19—H19 | 0.9500 | C48—H48 | 0.9500 |
C20—C21 | 1.525 (6) | C48A—H48A | 0.9500 |
C20—H20A | 0.9900 | C49—C50 | 1.534 (6) |
C20—H20B | 0.9900 | C49—H49A | 0.9900 |
C21—C22 | 1.568 (7) | C49—H49B | 0.9900 |
C21—H21A | 0.9900 | C50—C51 | 1.531 (6) |
C21—H21B | 0.9900 | C50—H50A | 0.9900 |
C22—C23 | 1.418 (7) | C50—H50B | 0.9900 |
C22—H22A | 0.9900 | C51—C52 | 1.513 (6) |
C22—H22B | 0.9900 | C51—H51A | 0.9900 |
C23—C24 | 1.557 (7) | C51—H51B | 0.9900 |
C23—H23A | 0.9900 | C52—C53 | 1.515 (6) |
C23—H23B | 0.9900 | C52—H52A | 0.9900 |
C24—C25 | 1.522 (6) | C52—H52B | 0.9900 |
C24—H24A | 0.9900 | C53—C54 | 1.519 (6) |
C24—H24B | 0.9900 | C53—H53A | 0.9900 |
C25—C26 | 1.522 (6) | C53—H53B | 0.9900 |
C25—H25A | 0.9900 | C54—C55 | 1.528 (6) |
C25—H25B | 0.9900 | C54—H54A | 0.9900 |
C26—C27 | 1.527 (6) | C54—H54B | 0.9900 |
C26—H26A | 0.9900 | C55—C56 | 1.530 (6) |
C26—H26B | 0.9900 | C55—H55A | 0.9900 |
C27—C28 | 1.525 (6) | C55—H55B | 0.9900 |
C27—H27A | 0.9900 | C56—C57 | 1.512 (6) |
C27—H27B | 0.9900 | C56—H56A | 0.9900 |
C28—C29 | 1.528 (6) | C56—H56B | 0.9900 |
C28—H28A | 0.9900 | C57—C58 | 1.534 (6) |
C28—H28B | 0.9900 | C57—H57A | 0.9900 |
C29—H29A | 0.9800 | C57—H57B | 0.9900 |
C29—H29B | 0.9800 | C58—H58A | 0.9800 |
C29—H29C | 0.9800 | C58—H58B | 0.9800 |
C30—C31 | 1.363 (6) | C58—H58C | 0.9800 |
C1—S1—C4 | 92.7 (2) | C32—C33—C34 | 129.6 (4) |
C33—S2—C30 | 91.8 (2) | C32—C33—S2 | 110.6 (3) |
C5—N1—C13 | 117.1 (4) | C34—C33—S2 | 119.8 (4) |
C34—N2—C42 | 117.4 (4) | N2—C34—C35 | 123.8 (5) |
C2—C1—C30 | 129.5 (4) | N2—C34—C33 | 115.9 (4) |
C2—C1—S1 | 111.4 (3) | C35—C34—C33 | 120.3 (5) |
C30—C1—S1 | 119.0 (3) | C36—C35—C34 | 120.8 (5) |
C1—C2—C3 | 110.8 (4) | C36—C35—H35 | 119.6 |
C1—C2—C20 | 126.6 (4) | C34—C35—H35 | 119.6 |
C3—C2—C20 | 122.6 (4) | C35—C36—C37 | 117.3 (5) |
C4—C3—C2 | 115.4 (4) | C35—C36—C43 | 119.8 (5) |
C4—C3—H3 | 122.3 | C37—C36—C43 | 122.8 (5) |
C2—C3—H3 | 122.3 | C42—C37—C36 | 118.3 (4) |
C3—C4—C5 | 130.9 (5) | C42—C37—C38 | 117.4 (5) |
C3—C4—S1 | 109.7 (3) | C36—C37—C38 | 124.3 (5) |
C5—C4—S1 | 119.5 (4) | C39—C38—C37 | 121.3 (5) |
N1—C5—C6 | 122.1 (5) | C39—C38—H38 | 119.4 |
N1—C5—C4 | 116.8 (5) | C37—C38—H38 | 119.4 |
C6—C5—C4 | 121.0 (5) | C38—C39—C40 | 121.0 (5) |
C7—C6—C5 | 121.8 (5) | C38—C39—H39 | 119.5 |
C7—C6—H6 | 119.1 | C40—C39—H39 | 119.5 |
C5—C6—H6 | 119.1 | C41—C40—C39 | 119.3 (5) |
C6—C7—C8 | 117.6 (4) | C41—C40—H40 | 120.3 |
C6—C7—C14 | 119.5 (4) | C39—C40—H40 | 120.3 |
C8—C7—C14 | 122.9 (5) | C40—C41—C42 | 121.5 (5) |
C13—C8—C9 | 118.1 (5) | C40—C41—H41 | 119.3 |
C13—C8—C7 | 117.4 (5) | C42—C41—H41 | 119.3 |
C9—C8—C7 | 124.4 (5) | N2—C42—C41 | 118.1 (5) |
C10—C9—C8 | 121.3 (5) | N2—C42—C37 | 122.5 (5) |
C10—C9—H9 | 119.4 | C41—C42—C37 | 119.4 (5) |
C8—C9—H9 | 119.4 | C44A—C43—C48 | 91.0 (12) |
C9—C10—C11 | 119.6 (6) | C44A—C43—C36 | 129.3 (12) |
C9—C10—H10 | 120.2 | C48—C43—C36 | 127.8 (8) |
C11—C10—H10 | 120.2 | C44A—C43—C44 | 40.9 (11) |
C12—C11—C10 | 121.4 (6) | C48—C43—C44 | 115.1 (8) |
C12—C11—H11 | 119.3 | C36—C43—C44 | 117.1 (6) |
C10—C11—H11 | 119.3 | C44A—C43—C48A | 118.1 (13) |
C11—C12—C13 | 120.1 (5) | C48—C43—C48A | 32.6 (7) |
C11—C12—H12 | 120.0 | C36—C43—C48A | 110.7 (7) |
C13—C12—H12 | 120.0 | C44—C43—C48A | 123.6 (7) |
N1—C13—C8 | 123.9 (5) | C45—C44—C43 | 120.1 (8) |
N1—C13—C12 | 116.7 (5) | C45—C44—H44 | 119.9 |
C8—C13—C12 | 119.4 (5) | C43—C44—H44 | 119.9 |
C15—C14—C19 | 117.9 (5) | C43—C44A—C45A | 127 (2) |
C15—C14—C7 | 122.3 (5) | C43—C44A—H44A | 116.7 |
C19—C14—C7 | 119.8 (5) | C45A—C44A—H44A | 116.7 |
C14—C15—C16 | 121.8 (5) | C46—C45—C44 | 121.2 (10) |
C14—C15—H15 | 119.1 | C46—C45—H45 | 119.4 |
C16—C15—H15 | 119.1 | C44—C45—H45 | 119.4 |
C17—C16—C15 | 118.6 (5) | C46A—C45A—C44A | 114.2 (19) |
C17—C16—H16 | 120.7 | C46A—C45A—H45A | 122.9 |
C15—C16—H16 | 120.7 | C44A—C45A—H45A | 122.9 |
C18—C17—C16 | 121.3 (5) | C45—C46—C47 | 120.4 (13) |
C18—C17—H17 | 119.4 | C45—C46—H46 | 119.8 |
C16—C17—H17 | 119.4 | C47—C46—H46 | 119.8 |
C17—C18—C19 | 119.1 (5) | C47A—C46A—C45A | 123.2 (19) |
C17—C18—H18 | 120.4 | C47A—C46A—H46A | 118.4 |
C19—C18—H18 | 120.4 | C45A—C46A—H46A | 118.4 |
C18—C19—C14 | 121.2 (5) | C46—C47—C48 | 119.1 (14) |
C18—C19—H19 | 119.4 | C46—C47—H47 | 120.4 |
C14—C19—H19 | 119.4 | C48—C47—H47 | 120.4 |
C2—C20—C21 | 111.7 (4) | C46A—C47A—C48A | 120.8 (14) |
C2—C20—H20A | 109.3 | C46A—C47A—H47A | 119.6 |
C21—C20—H20A | 109.3 | C48A—C47A—H47A | 119.6 |
C2—C20—H20B | 109.3 | C43—C48—C47 | 123.9 (12) |
C21—C20—H20B | 109.3 | C43—C48—H48 | 118.0 |
H20A—C20—H20B | 107.9 | C47—C48—H48 | 118.0 |
C20—C21—C22 | 113.6 (4) | C47A—C48A—C43 | 114.7 (12) |
C20—C21—H21A | 108.9 | C47A—C48A—H48A | 122.7 |
C22—C21—H21A | 108.9 | C43—C48A—H48A | 122.7 |
C20—C21—H21B | 108.9 | C31—C49—C50 | 112.9 (4) |
C22—C21—H21B | 108.9 | C31—C49—H49A | 109.0 |
H21A—C21—H21B | 107.7 | C50—C49—H49A | 109.0 |
C23—C22—C21 | 113.2 (5) | C31—C49—H49B | 109.0 |
C23—C22—H22A | 108.9 | C50—C49—H49B | 109.0 |
C21—C22—H22A | 108.9 | H49A—C49—H49B | 107.8 |
C23—C22—H22B | 108.9 | C51—C50—C49 | 114.0 (4) |
C21—C22—H22B | 108.9 | C51—C50—H50A | 108.8 |
H22A—C22—H22B | 107.7 | C49—C50—H50A | 108.8 |
C22—C23—C24 | 113.5 (5) | C51—C50—H50B | 108.8 |
C22—C23—H23A | 108.9 | C49—C50—H50B | 108.8 |
C24—C23—H23A | 108.9 | H50A—C50—H50B | 107.7 |
C22—C23—H23B | 108.9 | C52—C51—C50 | 113.3 (4) |
C24—C23—H23B | 108.9 | C52—C51—H51A | 108.9 |
H23A—C23—H23B | 107.7 | C50—C51—H51A | 108.9 |
C25—C24—C23 | 118.4 (5) | C52—C51—H51B | 108.9 |
C25—C24—H24A | 107.7 | C50—C51—H51B | 108.9 |
C23—C24—H24A | 107.7 | H51A—C51—H51B | 107.7 |
C25—C24—H24B | 107.7 | C51—C52—C53 | 114.3 (4) |
C23—C24—H24B | 107.7 | C51—C52—H52A | 108.7 |
H24A—C24—H24B | 107.1 | C53—C52—H52A | 108.7 |
C26—C25—C24 | 112.1 (4) | C51—C52—H52B | 108.7 |
C26—C25—H25A | 109.2 | C53—C52—H52B | 108.7 |
C24—C25—H25A | 109.2 | H52A—C52—H52B | 107.6 |
C26—C25—H25B | 109.2 | C54—C53—C52 | 114.2 (4) |
C24—C25—H25B | 109.2 | C54—C53—H53A | 108.7 |
H25A—C25—H25B | 107.9 | C52—C53—H53A | 108.7 |
C25—C26—C27 | 113.3 (4) | C54—C53—H53B | 108.7 |
C25—C26—H26A | 108.9 | C52—C53—H53B | 108.7 |
C27—C26—H26A | 108.9 | H53A—C53—H53B | 107.6 |
C25—C26—H26B | 108.9 | C53—C54—C55 | 113.8 (4) |
C27—C26—H26B | 108.9 | C53—C54—H54A | 108.8 |
H26A—C26—H26B | 107.7 | C55—C54—H54A | 108.8 |
C28—C27—C26 | 113.6 (4) | C53—C54—H54B | 108.8 |
C28—C27—H27A | 108.8 | C55—C54—H54B | 108.8 |
C26—C27—H27A | 108.8 | H54A—C54—H54B | 107.7 |
C28—C27—H27B | 108.8 | C56—C55—C54 | 113.8 (4) |
C26—C27—H27B | 108.8 | C56—C55—H55A | 108.8 |
H27A—C27—H27B | 107.7 | C54—C55—H55A | 108.8 |
C27—C28—C29 | 114.5 (4) | C56—C55—H55B | 108.8 |
C27—C28—H28A | 108.6 | C54—C55—H55B | 108.8 |
C29—C28—H28A | 108.6 | H55A—C55—H55B | 107.7 |
C27—C28—H28B | 108.6 | C57—C56—C55 | 113.5 (4) |
C29—C28—H28B | 108.6 | C57—C56—H56A | 108.9 |
H28A—C28—H28B | 107.6 | C55—C56—H56A | 108.9 |
C28—C29—H29A | 109.5 | C57—C56—H56B | 108.9 |
C28—C29—H29B | 109.5 | C55—C56—H56B | 108.9 |
H29A—C29—H29B | 109.5 | H56A—C56—H56B | 107.7 |
C28—C29—H29C | 109.5 | C56—C57—C58 | 113.2 (4) |
H29A—C29—H29C | 109.5 | C56—C57—H57A | 108.9 |
H29B—C29—H29C | 109.5 | C58—C57—H57A | 108.9 |
C31—C30—C1 | 130.1 (4) | C56—C57—H57B | 108.9 |
C31—C30—S2 | 111.8 (3) | C58—C57—H57B | 108.9 |
C1—C30—S2 | 118.0 (4) | H57A—C57—H57B | 107.8 |
C30—C31—C32 | 111.3 (4) | C57—C58—H58A | 109.5 |
C30—C31—C49 | 127.9 (4) | C57—C58—H58B | 109.5 |
C32—C31—C49 | 120.8 (4) | H58A—C58—H58B | 109.5 |
C33—C32—C31 | 114.5 (4) | C57—C58—H58C | 109.5 |
C33—C32—H32 | 122.7 | H58A—C58—H58C | 109.5 |
C31—C32—H32 | 122.7 | H58B—C58—H58C | 109.5 |
C4—S1—C1—C2 | −1.2 (4) | C31—C32—C33—C34 | −176.1 (4) |
C4—S1—C1—C30 | 176.0 (4) | C31—C32—C33—S2 | 1.7 (5) |
C30—C1—C2—C3 | −175.9 (5) | C30—S2—C33—C32 | −1.2 (4) |
S1—C1—C2—C3 | 0.9 (5) | C30—S2—C33—C34 | 176.9 (4) |
C30—C1—C2—C20 | 1.6 (8) | C42—N2—C34—C35 | −0.1 (7) |
S1—C1—C2—C20 | 178.4 (4) | C42—N2—C34—C33 | −180.0 (4) |
C1—C2—C3—C4 | 0.0 (6) | C32—C33—C34—N2 | 177.7 (5) |
C20—C2—C3—C4 | −177.7 (4) | S2—C33—C34—N2 | 0.0 (6) |
C2—C3—C4—C5 | 178.8 (5) | C32—C33—C34—C35 | −2.2 (8) |
C2—C3—C4—S1 | −0.9 (6) | S2—C33—C34—C35 | −179.9 (4) |
C1—S1—C4—C3 | 1.2 (4) | N2—C34—C35—C36 | −0.1 (7) |
C1—S1—C4—C5 | −178.6 (4) | C33—C34—C35—C36 | 179.8 (4) |
C13—N1—C5—C6 | 3.7 (7) | C34—C35—C36—C37 | −0.4 (7) |
C13—N1—C5—C4 | −179.0 (4) | C34—C35—C36—C43 | 177.3 (5) |
C3—C4—C5—N1 | 162.6 (5) | C35—C36—C37—C42 | 1.0 (7) |
S1—C4—C5—N1 | −17.7 (6) | C43—C36—C37—C42 | −176.6 (5) |
C3—C4—C5—C6 | −20.1 (8) | C35—C36—C37—C38 | 178.9 (4) |
S1—C4—C5—C6 | 159.6 (4) | C43—C36—C37—C38 | 1.3 (8) |
N1—C5—C6—C7 | −1.9 (8) | C42—C37—C38—C39 | −1.8 (7) |
C4—C5—C6—C7 | −179.1 (4) | C36—C37—C38—C39 | −179.8 (5) |
C5—C6—C7—C8 | −1.6 (7) | C37—C38—C39—C40 | 0.6 (8) |
C5—C6—C7—C14 | 178.9 (4) | C38—C39—C40—C41 | 0.0 (8) |
C6—C7—C8—C13 | 2.9 (7) | C39—C40—C41—C42 | 0.6 (8) |
C14—C7—C8—C13 | −177.6 (4) | C34—N2—C42—C41 | 179.1 (4) |
C6—C7—C8—C9 | −173.4 (5) | C34—N2—C42—C37 | 0.7 (7) |
C14—C7—C8—C9 | 6.0 (8) | C40—C41—C42—N2 | 179.8 (5) |
C13—C8—C9—C10 | 1.7 (9) | C40—C41—C42—C37 | −1.8 (8) |
C7—C8—C9—C10 | 178.0 (6) | C36—C37—C42—N2 | −1.2 (7) |
C8—C9—C10—C11 | −0.2 (11) | C38—C37—C42—N2 | −179.3 (4) |
C9—C10—C11—C12 | −0.2 (12) | C36—C37—C42—C41 | −179.5 (4) |
C10—C11—C12—C13 | −1.1 (11) | C38—C37—C42—C41 | 2.4 (7) |
C5—N1—C13—C8 | −2.3 (7) | C35—C36—C43—C44A | −116.2 (17) |
C5—N1—C13—C12 | 176.2 (5) | C37—C36—C43—C44A | 61.3 (19) |
C9—C8—C13—N1 | 175.5 (5) | C35—C36—C43—C48 | 112.2 (10) |
C7—C8—C13—N1 | −1.1 (7) | C37—C36—C43—C48 | −70.2 (11) |
C9—C8—C13—C12 | −2.9 (7) | C35—C36—C43—C44 | −69.0 (7) |
C7—C8—C13—C12 | −179.5 (5) | C37—C36—C43—C44 | 108.6 (7) |
C11—C12—C13—N1 | −175.9 (5) | C35—C36—C43—C48A | 80.1 (8) |
C11—C12—C13—C8 | 2.6 (9) | C37—C36—C43—C48A | −102.3 (8) |
C6—C7—C14—C15 | −130.7 (5) | C44A—C43—C44—C45 | −64.0 (18) |
C8—C7—C14—C15 | 49.9 (7) | C48—C43—C44—C45 | −4.8 (13) |
C6—C7—C14—C19 | 47.2 (6) | C36—C43—C44—C45 | 176.3 (7) |
C8—C7—C14—C19 | −132.2 (5) | C48A—C43—C44—C45 | 31.5 (13) |
C19—C14—C15—C16 | 2.4 (7) | C48—C43—C44A—C45A | −39 (2) |
C7—C14—C15—C16 | −179.6 (5) | C36—C43—C44A—C45A | 177.6 (16) |
C14—C15—C16—C17 | 0.3 (8) | C44—C43—C44A—C45A | 90 (3) |
C15—C16—C17—C18 | −2.9 (8) | C48A—C43—C44A—C45A | −20 (3) |
C16—C17—C18—C19 | 2.7 (8) | C43—C44—C45—C46 | 3.5 (16) |
C17—C18—C19—C14 | 0.1 (7) | C43—C44A—C45A—C46A | 12 (3) |
C15—C14—C19—C18 | −2.7 (7) | C44—C45—C46—C47 | 0.6 (19) |
C7—C14—C19—C18 | 179.3 (4) | C44A—C45A—C46A—C47A | 1 (3) |
C1—C2—C20—C21 | −103.7 (6) | C45—C46—C47—C48 | −3 (2) |
C3—C2—C20—C21 | 73.6 (6) | C45A—C46A—C47A—C48A | −3 (3) |
C2—C20—C21—C22 | 161.8 (5) | C44A—C43—C48—C47 | 36.2 (18) |
C20—C21—C22—C23 | 58.2 (7) | C36—C43—C48—C47 | −179.2 (10) |
C21—C22—C23—C24 | 165.5 (5) | C44—C43—C48—C47 | 2.0 (17) |
C22—C23—C24—C25 | 62.8 (8) | C48A—C43—C48—C47 | −112 (2) |
C23—C24—C25—C26 | −178.6 (5) | C46—C47—C48—C43 | 2 (2) |
C24—C25—C26—C27 | 179.8 (4) | C46A—C47A—C48A—C43 | −4 (2) |
C25—C26—C27—C28 | −176.7 (4) | C44A—C43—C48A—C47A | 15.4 (19) |
C26—C27—C28—C29 | −177.0 (4) | C48—C43—C48A—C47A | 52.3 (15) |
C2—C1—C30—C31 | −141.7 (5) | C36—C43—C48A—C47A | −178.9 (9) |
S1—C1—C30—C31 | 41.7 (7) | C44—C43—C48A—C47A | −32.2 (15) |
C2—C1—C30—S2 | 41.5 (7) | C30—C31—C49—C50 | 101.5 (6) |
S1—C1—C30—S2 | −135.1 (3) | C32—C31—C49—C50 | −77.2 (5) |
C33—S2—C30—C31 | 0.4 (4) | C31—C49—C50—C51 | −71.2 (5) |
C33—S2—C30—C1 | 177.7 (4) | C49—C50—C51—C52 | 179.3 (4) |
C1—C30—C31—C32 | −176.4 (4) | C50—C51—C52—C53 | 171.4 (4) |
S2—C30—C31—C32 | 0.5 (5) | C51—C52—C53—C54 | −178.3 (4) |
C1—C30—C31—C49 | 4.8 (8) | C52—C53—C54—C55 | 177.4 (4) |
S2—C30—C31—C49 | −178.3 (4) | C53—C54—C55—C56 | −178.6 (4) |
C30—C31—C32—C33 | −1.5 (6) | C54—C55—C56—C57 | −179.6 (4) |
C49—C31—C32—C33 | 177.4 (4) | C55—C56—C57—C58 | −176.3 (4) |
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