Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806001796/tk6303sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806001796/tk63034sup2.hkl |
CCDC reference: 298557
Key indicators
- Single-crystal X-ray study
- T = 180 K
- Mean (C-C) = 0.009 Å
- Disorder in main residue
- R factor = 0.089
- wR factor = 0.255
- Data-to-parameter ratio = 13.3
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C23B
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.255 RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.123 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.12 PLAT213_ALERT_2_C Atom C23B has ADP max/min Ratio ............. 4.00 prolat PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2 PLAT301_ALERT_3_C Main Residue Disorder ......................... 7.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 12 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 23.70 Deg. C23B -O22 -C23 1.555 1.555 1.555 PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su .. 0.20
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _reflns_number_total 3710 Count of symmetry unique reflns 2145 Completeness (_total/calc) 172.96% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1565 Fraction of Friedel pairs measured 0.730 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CrysAlis CCD (Oxford Diffraction, 2004); cell refinement: CrysAlis RED (Oxford Diffraction, 2004); data reduction: CrysAlis RED; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
C20H25N3O4S | F(000) = 856 |
Mr = 403.49 | Dx = 1.273 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 2834 reflections |
a = 6.9124 (14) Å | θ = 3.1–31.0° |
b = 15.398 (3) Å | µ = 0.18 mm−1 |
c = 19.778 (4) Å | T = 180 K |
V = 2105.2 (7) Å3 | Block, colorless |
Z = 4 | 0.55 × 0.32 × 0.20 mm |
Oxford Diffraction XCALIBUR diffractometer | 3710 independent reflections |
Radiation source: fine-focus sealed tube | 2657 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.123 |
ω and φ scans | θmax = 25.0°, θmin = 3.1° |
Absorption correction: multi-scan (Blessing, 1995) | h = −8→7 |
Tmin = 0.890, Tmax = 0.956 | k = −17→18 |
14039 measured reflections | l = −23→22 |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.089 | w = 1/[σ2(Fo2) + (0.1461P)2 + 0.054P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.255 | (Δ/σ)max = 0.002 |
S = 1.13 | Δρmax = 0.36 e Å−3 |
3710 reflections | Δρmin = −0.34 e Å−3 |
279 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
4 restraints | Extinction coefficient: 0.026 (6) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack (1983) |
Secondary atom site location: difference Fourier map | Absolute structure parameter: 0.0 (2) |
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 | 1.0952 (3) | 0.91945 (10) | −0.01821 (8) | 0.0685 (6) | |
N3 | 0.8496 (8) | 1.0403 (4) | 0.0216 (3) | 0.0641 (13) | |
N4 | 0.7700 (7) | 1.0198 (3) | −0.0413 (2) | 0.0583 (12) | |
O21 | 0.9953 (8) | 0.9894 (5) | 0.1576 (3) | 0.109 (2) | |
C1' | 0.6084 (8) | 1.0801 (3) | −0.1414 (3) | 0.0488 (12) | |
C2 | 0.9921 (8) | 0.9938 (3) | 0.0374 (3) | 0.0480 (12) | |
C3' | 0.7060 (10) | 1.1796 (4) | −0.0520 (4) | 0.0669 (17) | |
H3'A | 0.8372 | 1.2006 | −0.0460 | 0.080* | |
H3'B | 0.6328 | 1.1892 | −0.0109 | 0.080* | |
C4' | 0.6077 (11) | 1.2216 (4) | −0.1137 (4) | 0.0719 (18) | |
H4' | 0.5544 | 1.2795 | −0.1051 | 0.086* | |
C5 | 0.7021 (7) | 1.0841 (3) | −0.0736 (3) | 0.0480 (12) | |
C5' | 0.7564 (12) | 1.2187 (5) | −0.1701 (4) | 0.087 (2) | |
H5'A | 0.8825 | 1.2376 | −0.1543 | 0.104* | |
H5'B | 0.7174 | 1.2545 | −0.2081 | 0.104* | |
C6' | 0.7580 (10) | 1.1197 (5) | −0.1896 (4) | 0.0730 (18) | |
H6'A | 0.7203 | 1.1113 | −0.2364 | 0.088* | |
H6'B | 0.8849 | 1.0944 | −0.1825 | 0.088* | |
C7' | 0.4581 (8) | 1.1548 (3) | −0.1359 (3) | 0.0527 (13) | |
C8' | 0.3053 (10) | 1.1386 (5) | −0.0827 (3) | 0.0701 (17) | |
H8'A | 0.3648 | 1.1144 | −0.0430 | 0.105* | |
H8'B | 0.2109 | 1.0986 | −0.0999 | 0.105* | |
H8'C | 0.2432 | 1.1924 | −0.0712 | 0.105* | |
C9' | 0.3590 (10) | 1.1763 (5) | −0.2023 (4) | 0.0735 (18) | |
H9'A | 0.2792 | 1.2268 | −0.1965 | 0.110* | |
H9'B | 0.2801 | 1.1281 | −0.2160 | 0.110* | |
H9'C | 0.4549 | 1.1876 | −0.2363 | 0.110* | |
C10' | 0.5422 (10) | 0.9897 (4) | −0.1622 (3) | 0.0628 (16) | |
H10A | 0.6491 | 0.9501 | −0.1593 | 0.094* | |
H10B | 0.4952 | 0.9914 | −0.2079 | 0.094* | |
H10C | 0.4405 | 0.9708 | −0.1327 | 0.094* | |
C21 | 1.0774 (10) | 1.0062 (4) | 0.1066 (3) | 0.0611 (15) | |
O22 | 1.2556 (7) | 1.0365 (3) | 0.1037 (2) | 0.0678 (12) | |
C23 | 1.3493 (16) | 1.0344 (9) | 0.1710 (5) | 0.064 (3) | 0.70 |
H23A | 1.2844 | 1.0735 | 0.2020 | 0.077* | 0.70 |
H23B | 1.3464 | 0.9762 | 0.1896 | 0.077* | 0.70 |
C24 | 1.5501 (13) | 1.0627 (8) | 0.1592 (5) | 0.074 (3) | 0.70 |
H24A | 1.6179 | 1.0188 | 0.1342 | 0.111* | 0.70 |
H24B | 1.6133 | 1.0719 | 0.2018 | 0.111* | 0.70 |
H24C | 1.5499 | 1.1159 | 0.1339 | 0.111* | 0.70 |
C23B | 1.369 (5) | 1.0699 (16) | 0.1599 (19) | 0.110 (19) | 0.30 |
H23C | 1.2856 | 1.0896 | 0.1963 | 0.132* | 0.30 |
H23D | 1.4507 | 1.1176 | 0.1455 | 0.132* | 0.30 |
C24B | 1.486 (3) | 0.9949 (12) | 0.1812 (9) | 0.057 (5) | 0.30 |
H24D | 1.4017 | 0.9485 | 0.1949 | 0.085* | 0.30 |
H24E | 1.5669 | 1.0114 | 0.2185 | 0.085* | 0.30 |
H24F | 1.5649 | 0.9759 | 0.1442 | 0.085* | 0.30 |
C111 | 1.2505 (9) | 0.8609 (3) | 0.0361 (3) | 0.0527 (13) | |
C112 | 1.4514 (8) | 0.8635 (3) | 0.0244 (3) | 0.0532 (13) | |
H112 | 1.5026 | 0.8980 | −0.0098 | 0.064* | |
C113 | 1.5689 (8) | 0.8145 (4) | 0.0644 (3) | 0.0567 (14) | |
H113 | 1.7019 | 0.8160 | 0.0575 | 0.068* | |
C114 | 1.4944 (8) | 0.7625 (3) | 0.1149 (3) | 0.0454 (11) | |
C115 | 1.2960 (8) | 0.7576 (4) | 0.1269 (3) | 0.0548 (14) | |
H115 | 1.2448 | 0.7217 | 0.1602 | 0.066* | |
C116 | 1.1789 (8) | 0.8090 (4) | 0.0865 (3) | 0.0590 (15) | |
H116 | 1.0460 | 0.8082 | 0.0939 | 0.071* | |
N1 | 1.6228 (8) | 0.7091 (3) | 0.1564 (2) | 0.0567 (12) | |
O1 | 1.5486 (7) | 0.6590 (3) | 0.1971 (2) | 0.0794 (14) | |
O2 | 1.7957 (8) | 0.7150 (3) | 0.1473 (3) | 0.0834 (15) |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.1007 (13) | 0.0539 (8) | 0.0507 (8) | 0.0238 (8) | −0.0173 (8) | −0.0086 (7) |
N3 | 0.075 (3) | 0.064 (3) | 0.053 (3) | 0.019 (3) | −0.001 (2) | −0.004 (2) |
N4 | 0.070 (3) | 0.058 (3) | 0.047 (3) | 0.014 (2) | −0.016 (2) | −0.001 (2) |
O21 | 0.106 (4) | 0.175 (7) | 0.047 (3) | 0.036 (4) | −0.012 (3) | 0.002 (3) |
C1' | 0.058 (3) | 0.041 (2) | 0.047 (3) | 0.001 (2) | −0.004 (2) | −0.003 (2) |
C2 | 0.057 (3) | 0.038 (2) | 0.049 (3) | 0.006 (2) | −0.007 (2) | −0.002 (2) |
C3' | 0.082 (4) | 0.045 (3) | 0.074 (4) | −0.010 (3) | −0.026 (3) | 0.000 (3) |
C4' | 0.089 (5) | 0.041 (3) | 0.086 (5) | −0.005 (3) | −0.018 (4) | 0.004 (3) |
C5 | 0.053 (3) | 0.041 (2) | 0.050 (3) | 0.000 (2) | −0.009 (2) | 0.000 (2) |
C5' | 0.087 (5) | 0.078 (5) | 0.095 (5) | −0.031 (4) | −0.020 (4) | 0.029 (4) |
C6' | 0.070 (4) | 0.089 (5) | 0.060 (4) | 0.003 (4) | −0.001 (3) | 0.013 (3) |
C7' | 0.059 (3) | 0.044 (3) | 0.055 (3) | −0.003 (2) | −0.008 (2) | 0.006 (2) |
C8' | 0.072 (4) | 0.070 (4) | 0.068 (4) | 0.005 (3) | −0.001 (3) | −0.005 (3) |
C9' | 0.081 (4) | 0.065 (4) | 0.074 (4) | 0.015 (3) | −0.022 (3) | 0.011 (3) |
C10' | 0.088 (4) | 0.042 (3) | 0.059 (3) | 0.000 (3) | −0.020 (3) | −0.005 (2) |
C21 | 0.072 (4) | 0.067 (4) | 0.044 (3) | 0.020 (3) | −0.015 (3) | −0.008 (3) |
O22 | 0.083 (3) | 0.049 (2) | 0.071 (3) | 0.008 (2) | −0.021 (2) | −0.016 (2) |
C23 | 0.077 (7) | 0.051 (8) | 0.064 (6) | 0.009 (6) | −0.011 (5) | −0.019 (5) |
C24 | 0.065 (6) | 0.082 (7) | 0.075 (6) | 0.010 (5) | −0.008 (5) | −0.014 (5) |
C23B | 0.14 (3) | 0.034 (15) | 0.16 (3) | 0.045 (17) | −0.12 (3) | −0.043 (17) |
C24B | 0.085 (14) | 0.037 (9) | 0.048 (10) | 0.013 (11) | −0.002 (9) | 0.000 (8) |
C111 | 0.079 (4) | 0.032 (2) | 0.047 (3) | 0.001 (2) | −0.009 (3) | −0.004 (2) |
C112 | 0.068 (4) | 0.034 (2) | 0.058 (3) | 0.004 (2) | −0.003 (3) | 0.013 (2) |
C113 | 0.049 (3) | 0.050 (3) | 0.071 (4) | 0.003 (2) | 0.005 (3) | 0.015 (3) |
C114 | 0.057 (3) | 0.030 (2) | 0.049 (3) | −0.003 (2) | −0.004 (2) | −0.004 (2) |
C115 | 0.064 (4) | 0.043 (3) | 0.058 (3) | −0.005 (2) | −0.005 (3) | 0.005 (2) |
C116 | 0.046 (3) | 0.058 (3) | 0.073 (4) | −0.002 (3) | 0.003 (3) | 0.009 (3) |
N1 | 0.068 (3) | 0.044 (2) | 0.058 (3) | 0.003 (2) | −0.001 (2) | 0.002 (2) |
O1 | 0.096 (3) | 0.069 (3) | 0.072 (3) | 0.007 (3) | −0.006 (3) | 0.028 (3) |
O2 | 0.078 (3) | 0.075 (3) | 0.097 (4) | 0.018 (3) | −0.001 (3) | 0.026 (3) |
S1—C2 | 1.741 (5) | C10'—H10A | 0.9600 |
S1—C111 | 1.766 (6) | C10'—H10B | 0.9600 |
N3—C2 | 1.257 (7) | C10'—H10C | 0.9600 |
N3—N4 | 1.397 (7) | C21—O22 | 1.319 (8) |
N4—C5 | 1.269 (7) | O22—C23B | 1.453 (16) |
O21—C21 | 1.187 (8) | O22—C23 | 1.480 (11) |
C1'—C5 | 1.489 (7) | C23—C24 | 1.473 (13) |
C1'—C10' | 1.521 (8) | C23—H23A | 0.9700 |
C1'—C6' | 1.533 (9) | C23—H23B | 0.9700 |
C1'—C7' | 1.555 (8) | C24—H24A | 0.9600 |
C2—C21 | 1.502 (8) | C24—H24B | 0.9600 |
C3'—C5 | 1.531 (8) | C24—H24C | 0.9600 |
C3'—C4' | 1.539 (9) | C23B—C24B | 1.471 (18) |
C3'—H3'A | 0.9700 | C23B—H23C | 0.9700 |
C3'—H3'B | 0.9700 | C23B—H23D | 0.9700 |
C4'—C5' | 1.517 (12) | C24B—H24D | 0.9600 |
C4'—C7' | 1.522 (8) | C24B—H24E | 0.9600 |
C4'—H4' | 0.9800 | C24B—H24F | 0.9600 |
C5'—C6' | 1.573 (12) | C111—C116 | 1.370 (8) |
C5'—H5'A | 0.9700 | C111—C112 | 1.408 (9) |
C5'—H5'B | 0.9700 | C112—C113 | 1.362 (8) |
C6'—H6'A | 0.9700 | C112—H112 | 0.9300 |
C6'—H6'B | 0.9700 | C113—C114 | 1.380 (8) |
C7'—C8' | 1.512 (9) | C113—H113 | 0.9300 |
C7'—C9' | 1.517 (8) | C114—C115 | 1.393 (8) |
C8'—H8'A | 0.9600 | C114—N1 | 1.462 (7) |
C8'—H8'B | 0.9600 | C115—C116 | 1.385 (8) |
C8'—H8'C | 0.9600 | C115—H115 | 0.9300 |
C9'—H9'A | 0.9600 | C116—H116 | 0.9300 |
C9'—H9'B | 0.9600 | N1—O2 | 1.212 (7) |
C9'—H9'C | 0.9600 | N1—O1 | 1.227 (6) |
C2—S1—C111 | 101.6 (3) | C7'—C9'—H9'C | 109.5 |
C2—N3—N4 | 113.7 (5) | H9'A—C9'—H9'C | 109.5 |
C5—N4—N3 | 114.7 (5) | H9'B—C9'—H9'C | 109.5 |
C5—C1'—C10' | 114.4 (5) | C1'—C10'—H10A | 109.5 |
C5—C1'—C6' | 104.5 (5) | C1'—C10'—H10B | 109.5 |
C10'—C1'—C6' | 113.4 (5) | H10A—C10'—H10B | 109.5 |
C5—C1'—C7' | 101.4 (4) | C1'—C10'—H10C | 109.5 |
C10'—C1'—C7' | 119.7 (5) | H10A—C10'—H10C | 109.5 |
C6'—C1'—C7' | 101.5 (4) | H10B—C10'—H10C | 109.5 |
N3—C2—C21 | 117.6 (5) | O21—C21—O22 | 124.1 (6) |
N3—C2—S1 | 122.6 (4) | O21—C21—C2 | 124.0 (6) |
C21—C2—S1 | 119.9 (4) | O22—C21—C2 | 111.9 (5) |
C5—C3'—C4' | 100.1 (5) | C21—O22—C23B | 127 (2) |
C5—C3'—H3'A | 111.8 | C21—O22—C23 | 111.2 (6) |
C4'—C3'—H3'A | 111.8 | C23B—O22—C23 | 23.7 (14) |
C5—C3'—H3'B | 111.8 | C24—C23—O22 | 105.3 (8) |
C4'—C3'—H3'B | 111.8 | C24—C23—H23A | 110.7 |
H3'A—C3'—H3'B | 109.5 | O22—C23—H23A | 110.7 |
C5'—C4'—C7' | 103.2 (6) | C24—C23—H23B | 110.7 |
C5'—C4'—C3' | 105.7 (6) | O22—C23—H23B | 110.7 |
C7'—C4'—C3' | 104.1 (5) | H23A—C23—H23B | 108.8 |
C5'—C4'—H4' | 114.2 | O22—C23B—C24B | 103.8 (15) |
C7'—C4'—H4' | 114.2 | O22—C23B—H23C | 111.0 |
C3'—C4'—H4' | 114.2 | C24B—C23B—H23C | 111.0 |
N4—C5—C1' | 125.5 (5) | O22—C23B—H23D | 111.0 |
N4—C5—C3' | 127.1 (5) | C24B—C23B—H23D | 111.0 |
C1'—C5—C3' | 107.4 (4) | H23C—C23B—H23D | 109.0 |
C4'—C5'—C6' | 102.3 (6) | C23B—C24B—H24D | 109.5 |
C4'—C5'—H5'A | 111.3 | C23B—C24B—H24E | 109.5 |
C6'—C5'—H5'A | 111.3 | H24D—C24B—H24E | 109.5 |
C4'—C5'—H5'B | 111.3 | C23B—C24B—H24F | 109.5 |
C6'—C5'—H5'B | 111.3 | H24D—C24B—H24F | 109.5 |
H5'A—C5'—H5'B | 109.2 | H24E—C24B—H24F | 109.5 |
C1'—C6'—C5' | 103.2 (6) | C116—C111—C112 | 119.5 (5) |
C1'—C6'—H6'A | 111.1 | C116—C111—S1 | 121.4 (5) |
C5'—C6'—H6'A | 111.1 | C112—C111—S1 | 119.0 (4) |
C1'—C6'—H6'B | 111.1 | C113—C112—C111 | 118.5 (5) |
C5'—C6'—H6'B | 111.1 | C113—C112—H112 | 120.8 |
H6'A—C6'—H6'B | 109.1 | C111—C112—H112 | 120.8 |
C8'—C7'—C9' | 108.8 (5) | C112—C113—C114 | 121.3 (5) |
C8'—C7'—C4' | 112.7 (5) | C112—C113—H113 | 119.4 |
C9'—C7'—C4' | 114.1 (5) | C114—C113—H113 | 119.4 |
C8'—C7'—C1' | 113.1 (5) | C113—C114—C115 | 121.4 (5) |
C9'—C7'—C1' | 113.8 (5) | C113—C114—N1 | 120.4 (5) |
C4'—C7'—C1' | 93.8 (4) | C115—C114—N1 | 118.2 (5) |
C7'—C8'—H8'A | 109.5 | C116—C115—C114 | 116.5 (5) |
C7'—C8'—H8'B | 109.5 | C116—C115—H115 | 121.7 |
H8'A—C8'—H8'B | 109.5 | C114—C115—H115 | 121.7 |
C7'—C8'—H8'C | 109.5 | C111—C116—C115 | 122.8 (6) |
H8'A—C8'—H8'C | 109.5 | C111—C116—H116 | 118.6 |
H8'B—C8'—H8'C | 109.5 | C115—C116—H116 | 118.6 |
C7'—C9'—H9'A | 109.5 | O2—N1—O1 | 123.8 (5) |
C7'—C9'—H9'B | 109.5 | O2—N1—C114 | 118.3 (5) |
H9'A—C9'—H9'B | 109.5 | O1—N1—C114 | 117.9 (5) |
C2—N3—N4—C5 | −146.2 (6) | C10'—C1'—C7'—C9' | −62.2 (7) |
N4—N3—C2—C21 | −175.2 (5) | C6'—C1'—C7'—C9' | 63.5 (6) |
N4—N3—C2—S1 | 6.7 (8) | C5—C1'—C7'—C4' | 52.5 (5) |
C111—S1—C2—N3 | −168.9 (5) | C10'—C1'—C7'—C4' | 179.3 (5) |
C111—S1—C2—C21 | 12.9 (5) | C6'—C1'—C7'—C4' | −55.0 (5) |
C5—C3'—C4'—C5' | −73.5 (6) | N3—C2—C21—O21 | 66.1 (9) |
C5—C3'—C4'—C7' | 34.9 (7) | S1—C2—C21—O21 | −115.7 (7) |
N3—N4—C5—C1' | −179.6 (5) | N3—C2—C21—O22 | −114.9 (6) |
N3—N4—C5—C3' | 2.4 (9) | S1—C2—C21—O22 | 63.3 (6) |
C10'—C1'—C5—N4 | 17.7 (8) | O21—C21—O22—C23B | −12.3 (14) |
C6'—C1'—C5—N4 | −106.9 (7) | C2—C21—O22—C23B | 168.7 (12) |
C7'—C1'—C5—N4 | 147.9 (6) | O21—C21—O22—C23 | 8.6 (10) |
C10'—C1'—C5—C3' | −164.0 (6) | C2—C21—O22—C23 | −170.4 (7) |
C6'—C1'—C5—C3' | 71.4 (6) | C21—O22—C23—C24 | 175.3 (7) |
C7'—C1'—C5—C3' | −33.8 (6) | C23B—O22—C23—C24 | −50 (4) |
C4'—C3'—C5—N4 | 178.4 (6) | C21—O22—C23B—C24B | 96 (3) |
C4'—C3'—C5—C1' | 0.1 (7) | C23—O22—C23B—C24B | 40 (2) |
C7'—C4'—C5'—C6' | −36.0 (6) | C2—S1—C111—C116 | 66.9 (5) |
C3'—C4'—C5'—C6' | 73.1 (6) | C2—S1—C111—C112 | −117.2 (5) |
C5—C1'—C6'—C5' | −70.4 (6) | C116—C111—C112—C113 | −0.6 (8) |
C10'—C1'—C6'—C5' | 164.3 (5) | S1—C111—C112—C113 | −176.6 (4) |
C7'—C1'—C6'—C5' | 34.6 (6) | C111—C112—C113—C114 | 0.6 (9) |
C4'—C5'—C6'—C1' | 0.1 (7) | C112—C113—C114—C115 | 0.5 (9) |
C5'—C4'—C7'—C8' | 173.2 (5) | C112—C113—C114—N1 | 178.8 (5) |
C3'—C4'—C7'—C8' | 62.9 (7) | C113—C114—C115—C116 | −1.5 (8) |
C5'—C4'—C7'—C9' | −62.0 (7) | N1—C114—C115—C116 | −179.8 (5) |
C3'—C4'—C7'—C9' | −172.3 (6) | C112—C111—C116—C115 | −0.5 (9) |
C5'—C4'—C7'—C1' | 56.2 (5) | S1—C111—C116—C115 | 175.4 (5) |
C3'—C4'—C7'—C1' | −54.1 (6) | C114—C115—C116—C111 | 1.5 (9) |
C5—C1'—C7'—C8' | −64.2 (6) | C113—C114—N1—O2 | 3.5 (8) |
C10'—C1'—C7'—C8' | 62.7 (7) | C115—C114—N1—O2 | −178.1 (5) |
C6'—C1'—C7'—C8' | −171.7 (5) | C113—C114—N1—O1 | −174.4 (5) |
C5—C1'—C7'—C9' | 171.0 (5) | C115—C114—N1—O1 | 4.0 (7) |
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