Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807015012/hb2337sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807015012/hb2337IIsup2.hkl |
CCDC reference: 647215
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.009 Å
- Disorder in main residue
- R factor = 0.077
- wR factor = 0.212
- Data-to-parameter ratio = 15.0
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.68 Ratio
Author Response: The methylen side chain and the toluene solvent are disordered. |
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 9.06 Ratio
Author Response: The methylen side chain and the toluene solvent are disordered. |
Alert level B PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 5 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for N22 PLAT245_ALERT_2_B U(iso) H53A Smaller than U(eq) C54 by ... 0.07 AngSq PLAT430_ALERT_2_B Short Inter D...A Contact O332 .. N43 .. 2.83 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 3 PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 3.06 Ratio
Author Response: The methylen side chain and the toluene solvent are disordered. |
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.47 Ratio
Author Response: The methylen side chain and the toluene solvent are disordered. |
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C102 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C108 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C109 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N21 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N23 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C107 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C113 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C117 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C52 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C53 PLAT301_ALERT_3_C Main Residue Disorder ......................... 6.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 12.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C108 - C109 ... 1.37 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H51 .. H54A .. 1.96 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H32 .. O42 .. 2.64 Ang.
2 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 23 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 18 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97.
C52H45N9O10S4·0.5C7H8 | Z = 2 |
Mr = 1130.28 | F(000) = 1178 |
Triclinic, P1 | Dx = 1.338 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 14.0437 (10) Å | Cell parameters from 20364 reflections |
b = 14.6038 (11) Å | θ = 3.5–25.7° |
c = 16.0762 (12) Å | µ = 0.24 mm−1 |
α = 69.893 (6)° | T = 173 K |
β = 65.769 (5)° | Block, red |
γ = 76.226 (6)° | 0.26 × 0.24 × 0.11 mm |
V = 2805.2 (4) Å3 |
Stoe IPDSII two-circle diffractometer | 10524 independent reflections |
Radiation source: fine-focus sealed tube | 6244 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.073 |
ω scans | θmax = 25.7°, θmin = 3.5° |
Absorption correction: multi-scan (MULABS; Spek, 2003; Blessing, 1995) | h = −17→16 |
Tmin = 0.931, Tmax = 0.965 | k = −17→17 |
46855 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)] = 0.077 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.212 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.01 | w = 1/[σ2(Fo2) + (0.116P)2] where P = (Fo2 + 2Fc2)/3 |
10524 reflections | (Δ/σ)max = 0.001 |
701 parameters | Δρmax = 0.67 e Å−3 |
27 restraints | Δρmin = −0.65 e Å−3 |
Experimental. 1H NMR (400 MHz, CDCl3, δ, p.p.m.): 0.89 (t, 3H, J = 7.1 Hz, CH3), 1.21–1.43 [m, 10H, (CH2)5-CH3], 1.49 [m, 2H, CH2-(CH2)5-CH3], 1.65 [m, 2H, CH2-(CH2)6-CH3], 2.18 [m, 2H, CH2-(CH2)7-CH3], 4.40 (t, 2H, J = 6.9 Hz, O—CH2), 7.01 (t, 1H, J = 7.8 Hz, H-arom.), 7.47 (br s, 1H, OH), 7.67 (d, 2H, J = 7.7 Hz, H-arom.), 7.90 (d, 2H, J = 9.0 Hz, H-arom.), 8.03 (d, 4H, J = 9.0 Hz, H-arom.), 8.18 (s, 2H, H-arom.), 8.39 (m, 10H, H-arom.), 8.68 (br s, 2H, OH); 13C NMR (100 MHz, CDCl3, δ, p.p.m.): 14.28 (CH3), 22.85 (CH2—CH3), 25.81 (CH2—CH2—CH3), 29.49 (CH2-(CH2)2-CH3), 29.54 [CH2-(CH2)3-CH3], 29.73 [CH2-(CH2)4-CH3], 29.79 [CH2-(CH2)5-CH3], 29.86 [CH2-(CH2)6-CH3], 32.07 [CH2-(CH2)7-CH3], 79.58 (O—CH2), 121.20, 122.08 123.35, 123.46, 124.88, 124.97, 127.00, 127.92, 132.54, 133.75, 133.86, 139.76, 145.81, 146.36, 148.79, 148.85, 155.56, 155.68, 159.94, 161.27, 161.97 (all C-arom.). MS (FD) m/z = 1083.3 ([M]+). |
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 | 0.36645 (11) | 0.29058 (9) | 0.73566 (9) | 0.0454 (3) | |
C11 | 0.4608 (4) | 0.3350 (3) | 0.6189 (3) | 0.0430 (12) | |
C12 | 0.5687 (4) | 0.3186 (3) | 0.6038 (3) | 0.0434 (12) | |
C13 | 0.6439 (4) | 0.3463 (4) | 0.5118 (3) | 0.0455 (13) | |
C14 | 0.6088 (5) | 0.3919 (4) | 0.4358 (3) | 0.0507 (14) | |
H14 | 0.6587 | 0.4096 | 0.3730 | 0.061* | |
C15 | 0.5027 (4) | 0.4117 (4) | 0.4505 (3) | 0.0473 (13) | |
H15 | 0.4805 | 0.4459 | 0.3983 | 0.057* | |
C16 | 0.4284 (4) | 0.3820 (3) | 0.5412 (3) | 0.0429 (12) | |
H16 | 0.3557 | 0.3936 | 0.5505 | 0.051* | |
O12 | 0.6006 (3) | 0.2778 (2) | 0.6819 (2) | 0.0446 (9) | |
C101 | 0.6190 (5) | 0.1701 (4) | 0.7106 (4) | 0.0578 (16) | |
H10A | 0.6753 | 0.1465 | 0.6580 | 0.069* | |
H10B | 0.5542 | 0.1417 | 0.7267 | 0.069* | |
C102 | 0.6507 (7) | 0.1394 (4) | 0.7956 (5) | 0.086 (2) | |
H101 | 0.6056 | 0.1791 | 0.8398 | 0.103* | 0.742 (9) |
H102 | 0.7244 | 0.1517 | 0.7751 | 0.103* | 0.742 (9) |
H103 | 0.5872 | 0.1340 | 0.8541 | 0.103* | 0.258 (9) |
H104 | 0.6902 | 0.1898 | 0.7914 | 0.103* | 0.258 (9) |
C103 | 0.6402 (8) | 0.0289 (6) | 0.8477 (6) | 0.068 (2)* | 0.742 (9) |
H10C | 0.5727 | 0.0139 | 0.8526 | 0.082* | 0.742 (9) |
H10D | 0.6974 | −0.0105 | 0.8089 | 0.082* | 0.742 (9) |
C104 | 0.6447 (7) | −0.0026 (7) | 0.9476 (6) | 0.070 (3)* | 0.742 (9) |
H10E | 0.5956 | 0.0442 | 0.9826 | 0.084* | 0.742 (9) |
H10F | 0.6192 | −0.0679 | 0.9814 | 0.084* | 0.742 (9) |
C113 | 0.7208 (17) | 0.0386 (11) | 0.8008 (17) | 0.059 (6)* | 0.258 (9) |
H11A | 0.6721 | −0.0121 | 0.8283 | 0.071* | 0.258 (9) |
H11B | 0.7619 | 0.0372 | 0.7343 | 0.071* | 0.258 (9) |
C114 | 0.799 (2) | 0.002 (2) | 0.8529 (17) | 0.077 (8)* | 0.258 (9) |
H11C | 0.8357 | −0.0625 | 0.8430 | 0.092* | 0.258 (9) |
H11D | 0.8527 | 0.0483 | 0.8241 | 0.092* | 0.258 (9) |
C105 | 0.7529 (6) | −0.0081 (5) | 0.9511 (5) | 0.079 (2) | |
H113 | 0.7747 | 0.0589 | 0.9256 | 0.095* | 0.742 (9) |
H114 | 0.8045 | −0.0482 | 0.9098 | 0.095* | 0.742 (9) |
H115 | 0.7072 | −0.0616 | 0.9814 | 0.095* | 0.258 (9) |
H116 | 0.7077 | 0.0534 | 0.9613 | 0.095* | 0.258 (9) |
C106 | 0.7552 (7) | −0.0522 (6) | 1.0514 (6) | 0.064 (2)* | 0.742 (9) |
H10G | 0.7008 | −0.0136 | 1.0927 | 0.076* | 0.742 (9) |
H10H | 0.7353 | −0.1197 | 1.0754 | 0.076* | 0.742 (9) |
C107 | 0.8586 (8) | −0.0567 (7) | 1.0617 (7) | 0.075 (3)* | 0.742 (9) |
H10I | 0.9143 | −0.0894 | 1.0156 | 0.090* | 0.742 (9) |
H10J | 0.8749 | 0.0114 | 1.0437 | 0.090* | 0.742 (9) |
C116 | 0.834 (2) | −0.0306 (19) | 1.0011 (17) | 0.070 (7)* | 0.258 (9) |
H11E | 0.8886 | −0.0823 | 0.9781 | 0.084* | 0.258 (9) |
H11F | 0.8683 | 0.0292 | 0.9804 | 0.084* | 0.258 (9) |
C117 | 0.792 (2) | −0.063 (2) | 1.1067 (19) | 0.078 (8)* | 0.258 (9) |
H11G | 0.7512 | −0.0051 | 1.1290 | 0.093* | 0.258 (9) |
H11H | 0.7413 | −0.1105 | 1.1268 | 0.093* | 0.258 (9) |
C108 | 0.8649 (9) | −0.1085 (10) | 1.1584 (7) | 0.133 (4) | |
H105 | 0.8617 | −0.1787 | 1.1685 | 0.160* | 0.742 (9) |
H106 | 0.9369 | −0.1037 | 1.1518 | 0.160* | 0.742 (9) |
H107 | 0.8830 | −0.1798 | 1.1651 | 0.160* | 0.258 (9) |
H108 | 0.9299 | −0.0760 | 1.1289 | 0.160* | 0.258 (9) |
C109 | 0.8001 (13) | −0.0887 (9) | 1.2428 (10) | 0.167 (5) | |
H109 | 0.7373 | −0.1243 | 1.2713 | 0.201* | 0.56 (3) |
H110 | 0.7765 | −0.0175 | 1.2320 | 0.201* | 0.56 (3) |
H111 | 0.7279 | −0.0757 | 1.2422 | 0.201* | 0.44 (3) |
H112 | 0.8178 | −0.0259 | 1.2403 | 0.201* | 0.44 (3) |
C110 | 0.864 (3) | −0.123 (3) | 1.311 (2) | 0.205 (14)* | 0.56 (3) |
H11I | 0.8192 | −0.1083 | 1.3719 | 0.308* | 0.56 (3) |
H11J | 0.9261 | −0.0879 | 1.2823 | 0.308* | 0.56 (3) |
H11K | 0.8853 | −0.1937 | 1.3228 | 0.308* | 0.56 (3) |
C111 | 0.7937 (17) | −0.1586 (14) | 1.3411 (13) | 0.085 (8)* | 0.44 (3) |
H11L | 0.7423 | −0.1287 | 1.3905 | 0.127* | 0.44 (3) |
H11M | 0.8628 | −0.1707 | 1.3467 | 0.127* | 0.44 (3) |
H11N | 0.7719 | −0.2208 | 1.3486 | 0.127* | 0.44 (3) |
S2 | 0.78218 (12) | 0.31678 (12) | 0.49159 (10) | 0.0641 (5) | |
C21 | 0.8228 (4) | 0.4270 (4) | 0.4840 (3) | 0.0509 (14) | |
C22 | 0.7975 (4) | 0.4574 (4) | 0.5664 (3) | 0.0442 (13) | |
C23 | 0.8398 (3) | 0.5393 (4) | 0.5588 (3) | 0.0433 (12) | |
C24 | 0.9082 (4) | 0.5885 (4) | 0.4719 (4) | 0.0560 (15) | |
H24 | 0.9375 | 0.6423 | 0.4689 | 0.067* | |
C25 | 0.9348 (4) | 0.5628 (5) | 0.3909 (4) | 0.0614 (17) | |
C26 | 0.8930 (4) | 0.4829 (6) | 0.3964 (3) | 0.068 (2) | |
H26 | 0.9114 | 0.4643 | 0.3401 | 0.082* | |
O22 | 0.7326 (3) | 0.4104 (3) | 0.6524 (2) | 0.0440 (8) | |
H22 | 0.721 (4) | 0.361 (4) | 0.650 (4) | 0.037 (16)* | |
N21 | 1.0186 (4) | 0.6297 (3) | 0.3001 (4) | 0.0596 (13) | |
N22 | 1.0036 (5) | 0.6108 (5) | 0.2450 (6) | 0.107 (3) | |
C201 | 1.0880 (5) | 0.6754 (4) | 0.1542 (5) | 0.075 (2) | |
C202 | 1.1847 (4) | 0.6936 (4) | 0.1455 (4) | 0.0585 (15) | |
H202 | 1.2049 | 0.6737 | 0.1993 | 0.070* | |
C203 | 1.2513 (4) | 0.7414 (4) | 0.0568 (3) | 0.0490 (12) | |
H203 | 1.3182 | 0.7554 | 0.0477 | 0.059* | |
C204 | 1.2155 (4) | 0.7676 (3) | −0.0176 (3) | 0.0453 (12) | |
C205 | 1.1214 (5) | 0.7475 (4) | −0.0093 (5) | 0.0627 (16) | |
H205 | 1.1014 | 0.7666 | −0.0632 | 0.075* | |
C206 | 1.0578 (6) | 0.7006 (5) | 0.0759 (6) | 0.077 (2) | |
H206 | 0.9926 | 0.6845 | 0.0830 | 0.093* | |
N23 | 1.2838 (5) | 0.8176 (4) | −0.1124 (3) | 0.0685 (15) | |
O232 | 1.2555 (5) | 0.8345 (4) | −0.1803 (3) | 0.115 (2) | |
O231 | 1.3659 (4) | 0.8399 (4) | −0.1210 (4) | 0.0949 (17) | |
S3 | 0.81142 (9) | 0.57552 (10) | 0.66244 (9) | 0.0433 (3) | |
C31 | 0.6765 (3) | 0.6228 (3) | 0.6835 (3) | 0.0342 (10) | |
C32 | 0.5965 (3) | 0.5793 (3) | 0.7661 (3) | 0.0286 (9) | |
C33 | 0.4907 (3) | 0.6203 (3) | 0.7816 (3) | 0.0267 (8) | |
C34 | 0.4657 (3) | 0.6998 (3) | 0.7139 (3) | 0.0281 (9) | |
H34 | 0.3945 | 0.7269 | 0.7248 | 0.034* | |
C35 | 0.5451 (3) | 0.7407 (3) | 0.6291 (3) | 0.0306 (9) | |
C36 | 0.6492 (3) | 0.7038 (3) | 0.6154 (3) | 0.0353 (10) | |
H36 | 0.7030 | 0.7335 | 0.5591 | 0.042* | |
O32 | 0.6231 (2) | 0.4986 (2) | 0.8299 (2) | 0.0331 (7) | |
H32 | 0.568 (5) | 0.471 (4) | 0.873 (4) | 0.062 (18)* | |
N31 | 0.5255 (3) | 0.8196 (3) | 0.5525 (2) | 0.0350 (8) | |
N32 | 0.4299 (3) | 0.8410 (3) | 0.5640 (3) | 0.0357 (8) | |
C301 | 0.4101 (4) | 0.9195 (3) | 0.4875 (3) | 0.0354 (10) | |
C302 | 0.4872 (4) | 0.9606 (3) | 0.4024 (3) | 0.0406 (11) | |
H302 | 0.5593 | 0.9374 | 0.3915 | 0.049* | |
C303 | 0.4581 (4) | 1.0359 (3) | 0.3332 (3) | 0.0456 (12) | |
H303 | 0.5097 | 1.0649 | 0.2747 | 0.055* | |
C304 | 0.3529 (4) | 1.0677 (3) | 0.3510 (3) | 0.0409 (11) | |
C305 | 0.2743 (4) | 1.0285 (4) | 0.4339 (4) | 0.0484 (12) | |
H305 | 0.2025 | 1.0523 | 0.4438 | 0.058* | |
C306 | 0.3037 (4) | 0.9521 (4) | 0.5036 (3) | 0.0462 (12) | |
H306 | 0.2515 | 0.9227 | 0.5615 | 0.055* | |
N33 | 0.3219 (4) | 1.1491 (3) | 0.2766 (3) | 0.0515 (11) | |
O331 | 0.2292 (4) | 1.1777 (3) | 0.2929 (3) | 0.0829 (14) | |
O332 | 0.3918 (4) | 1.1830 (3) | 0.2043 (3) | 0.0754 (13) | |
S4 | 0.39035 (8) | 0.56824 (7) | 0.89036 (7) | 0.0280 (2) | |
C41 | 0.3224 (3) | 0.5179 (3) | 0.8464 (3) | 0.0287 (9) | |
C42 | 0.3700 (3) | 0.4391 (3) | 0.8053 (3) | 0.0307 (9) | |
C43 | 0.3125 (4) | 0.3984 (3) | 0.7768 (3) | 0.0335 (10) | |
C44 | 0.2065 (4) | 0.4345 (3) | 0.7916 (3) | 0.0355 (10) | |
H44 | 0.1672 | 0.4070 | 0.7720 | 0.043* | |
C45 | 0.1579 (3) | 0.5102 (3) | 0.8348 (3) | 0.0337 (10) | |
C46 | 0.2174 (3) | 0.5524 (3) | 0.8610 (3) | 0.0317 (9) | |
H46 | 0.1855 | 0.6051 | 0.8889 | 0.038* | |
O42 | 0.4723 (2) | 0.4070 (2) | 0.7961 (2) | 0.0353 (7) | |
H42 | 0.489 (4) | 0.362 (4) | 0.775 (4) | 0.044 (15)* | |
N41 | 0.0495 (3) | 0.5384 (3) | 0.8497 (3) | 0.0385 (9) | |
N42 | 0.0070 (3) | 0.6050 (3) | 0.8911 (3) | 0.0385 (9) | |
C401 | −0.1035 (3) | 0.6277 (3) | 0.9081 (3) | 0.0352 (10) | |
C402 | −0.1554 (4) | 0.7006 (4) | 0.9553 (4) | 0.0435 (11) | |
H402 | −0.1166 | 0.7335 | 0.9705 | 0.052* | |
C403 | −0.2642 (4) | 0.7248 (4) | 0.9801 (3) | 0.0433 (11) | |
H403 | −0.3003 | 0.7736 | 1.0125 | 0.052* | |
C404 | −0.3174 (3) | 0.6759 (3) | 0.9561 (3) | 0.0352 (10) | |
C405 | −0.2674 (3) | 0.6042 (3) | 0.9079 (3) | 0.0353 (10) | |
H405 | −0.3064 | 0.5720 | 0.8923 | 0.042* | |
C406 | −0.1599 (4) | 0.5810 (3) | 0.8835 (3) | 0.0373 (10) | |
H406 | −0.1242 | 0.5332 | 0.8498 | 0.045* | |
N43 | −0.4328 (3) | 0.6984 (3) | 0.9847 (3) | 0.0424 (10) | |
O431 | −0.4754 (3) | 0.7675 (3) | 1.0196 (3) | 0.0577 (10) | |
O432 | −0.4822 (3) | 0.6460 (3) | 0.9747 (2) | 0.0469 (8) | |
C51 | 0.9878 (13) | 0.0858 (13) | 0.4586 (11) | 0.197 (6)* | |
H51 | 0.9786 | 0.1526 | 0.4241 | 0.237* | |
C52 | 0.9706 (17) | 0.0794 (18) | 0.5551 (14) | 0.260 (9)* | |
H52 | 0.9530 | 0.1327 | 0.5818 | 0.312* | |
C53 | 0.9851 (14) | −0.0225 (14) | 0.6032 (14) | 0.199 (6)* | |
H53A | 0.9778 | −0.0465 | 0.6681 | 0.239* | 0.50 |
C54 | 1.005 (4) | −0.091 (3) | 0.700 (3) | 0.31 (2)* | 0.50 |
H54A | 1.0124 | −0.1601 | 0.7028 | 0.459* | 0.50 |
H54B | 0.9460 | −0.0772 | 0.7551 | 0.459* | 0.50 |
H54C | 1.0701 | −0.0760 | 0.6994 | 0.459* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
S1 | 0.0629 (8) | 0.0358 (6) | 0.0432 (7) | −0.0029 (6) | −0.0246 (6) | −0.0129 (5) |
C11 | 0.063 (3) | 0.037 (2) | 0.036 (2) | 0.007 (2) | −0.024 (2) | −0.019 (2) |
C12 | 0.065 (3) | 0.033 (2) | 0.040 (3) | 0.013 (2) | −0.031 (2) | −0.016 (2) |
C13 | 0.055 (3) | 0.047 (3) | 0.036 (3) | 0.020 (2) | −0.024 (2) | −0.021 (2) |
C14 | 0.073 (4) | 0.045 (3) | 0.034 (3) | 0.013 (3) | −0.024 (3) | −0.018 (2) |
C15 | 0.072 (4) | 0.040 (3) | 0.040 (3) | 0.011 (2) | −0.034 (3) | −0.017 (2) |
C16 | 0.060 (3) | 0.039 (2) | 0.042 (3) | 0.009 (2) | −0.030 (2) | −0.020 (2) |
O12 | 0.065 (2) | 0.0387 (17) | 0.0355 (17) | 0.0181 (16) | −0.0306 (16) | −0.0168 (14) |
C101 | 0.088 (4) | 0.041 (3) | 0.051 (3) | 0.022 (3) | −0.040 (3) | −0.022 (2) |
C102 | 0.159 (7) | 0.037 (3) | 0.076 (4) | 0.023 (4) | −0.079 (5) | −0.014 (3) |
C105 | 0.112 (6) | 0.049 (3) | 0.080 (5) | 0.005 (3) | −0.050 (4) | −0.013 (3) |
C108 | 0.131 (9) | 0.179 (11) | 0.087 (6) | −0.008 (8) | −0.057 (6) | −0.020 (7) |
C109 | 0.229 (16) | 0.124 (9) | 0.164 (13) | 0.009 (9) | −0.080 (12) | −0.066 (9) |
S2 | 0.0614 (9) | 0.0807 (10) | 0.0473 (8) | 0.0351 (8) | −0.0255 (7) | −0.0359 (7) |
C21 | 0.039 (3) | 0.074 (4) | 0.031 (2) | 0.022 (3) | −0.015 (2) | −0.022 (2) |
C22 | 0.032 (2) | 0.066 (3) | 0.022 (2) | 0.016 (2) | −0.0122 (19) | −0.007 (2) |
C23 | 0.025 (2) | 0.059 (3) | 0.030 (2) | 0.007 (2) | −0.0081 (19) | −0.004 (2) |
C24 | 0.028 (3) | 0.068 (3) | 0.039 (3) | 0.009 (2) | −0.006 (2) | 0.008 (2) |
C25 | 0.036 (3) | 0.079 (4) | 0.035 (3) | 0.006 (3) | −0.006 (2) | 0.009 (3) |
C26 | 0.045 (3) | 0.112 (5) | 0.022 (2) | 0.041 (4) | −0.015 (2) | −0.018 (3) |
O22 | 0.045 (2) | 0.054 (2) | 0.0274 (17) | −0.0025 (17) | −0.0089 (15) | −0.0126 (16) |
N21 | 0.072 (3) | 0.056 (3) | 0.076 (3) | 0.019 (2) | −0.057 (3) | −0.029 (3) |
N22 | 0.076 (4) | 0.128 (5) | 0.195 (8) | 0.045 (4) | −0.090 (5) | −0.126 (6) |
C201 | 0.039 (3) | 0.035 (3) | 0.083 (5) | −0.001 (2) | 0.024 (3) | 0.006 (3) |
C202 | 0.047 (3) | 0.061 (3) | 0.036 (3) | 0.010 (3) | −0.003 (2) | −0.003 (2) |
C203 | 0.039 (3) | 0.053 (3) | 0.041 (3) | −0.002 (2) | −0.008 (2) | −0.007 (2) |
C204 | 0.051 (3) | 0.033 (2) | 0.038 (3) | 0.003 (2) | −0.010 (2) | −0.006 (2) |
C205 | 0.059 (4) | 0.053 (3) | 0.087 (5) | 0.003 (3) | −0.034 (4) | −0.028 (3) |
C206 | 0.060 (4) | 0.053 (4) | 0.107 (6) | −0.014 (3) | −0.032 (4) | −0.001 (4) |
N23 | 0.075 (4) | 0.058 (3) | 0.038 (3) | 0.018 (3) | −0.005 (3) | −0.008 (2) |
O232 | 0.144 (5) | 0.116 (4) | 0.043 (3) | 0.056 (4) | −0.032 (3) | −0.021 (3) |
O231 | 0.068 (3) | 0.082 (3) | 0.073 (3) | −0.018 (3) | 0.015 (3) | 0.008 (3) |
S3 | 0.0247 (6) | 0.0566 (7) | 0.0386 (6) | 0.0007 (5) | −0.0117 (5) | −0.0043 (5) |
C31 | 0.026 (2) | 0.040 (2) | 0.033 (2) | −0.0007 (18) | −0.0122 (18) | −0.0059 (19) |
C32 | 0.029 (2) | 0.031 (2) | 0.026 (2) | 0.0019 (17) | −0.0132 (17) | −0.0078 (17) |
C33 | 0.025 (2) | 0.030 (2) | 0.0243 (19) | −0.0008 (16) | −0.0100 (16) | −0.0067 (16) |
C34 | 0.028 (2) | 0.032 (2) | 0.025 (2) | −0.0002 (17) | −0.0103 (17) | −0.0100 (17) |
C35 | 0.033 (2) | 0.030 (2) | 0.026 (2) | −0.0042 (17) | −0.0140 (18) | 0.0008 (17) |
C36 | 0.031 (2) | 0.037 (2) | 0.030 (2) | −0.0061 (19) | −0.0100 (19) | −0.0013 (18) |
O32 | 0.0298 (17) | 0.0353 (16) | 0.0284 (15) | 0.0007 (13) | −0.0144 (14) | −0.0001 (13) |
N31 | 0.037 (2) | 0.0302 (19) | 0.0310 (19) | −0.0028 (16) | −0.0138 (16) | 0.0007 (15) |
N32 | 0.036 (2) | 0.0355 (19) | 0.0297 (19) | −0.0028 (16) | −0.0147 (16) | 0.0006 (15) |
C301 | 0.042 (3) | 0.033 (2) | 0.032 (2) | −0.0039 (19) | −0.020 (2) | −0.0013 (18) |
C302 | 0.040 (3) | 0.041 (2) | 0.034 (2) | −0.011 (2) | −0.015 (2) | 0.004 (2) |
C303 | 0.054 (3) | 0.040 (3) | 0.036 (3) | −0.017 (2) | −0.017 (2) | 0.006 (2) |
C304 | 0.054 (3) | 0.029 (2) | 0.042 (3) | −0.009 (2) | −0.030 (2) | 0.006 (2) |
C305 | 0.042 (3) | 0.047 (3) | 0.045 (3) | 0.000 (2) | −0.022 (2) | 0.004 (2) |
C306 | 0.039 (3) | 0.045 (3) | 0.038 (3) | −0.006 (2) | −0.012 (2) | 0.007 (2) |
N33 | 0.067 (3) | 0.040 (2) | 0.048 (3) | −0.010 (2) | −0.035 (2) | 0.008 (2) |
O331 | 0.067 (3) | 0.073 (3) | 0.087 (3) | 0.003 (2) | −0.047 (3) | 0.021 (2) |
O332 | 0.081 (3) | 0.074 (3) | 0.051 (2) | −0.019 (2) | −0.033 (2) | 0.026 (2) |
S4 | 0.0267 (5) | 0.0341 (5) | 0.0213 (5) | −0.0023 (4) | −0.0092 (4) | −0.0055 (4) |
C41 | 0.030 (2) | 0.030 (2) | 0.0234 (19) | −0.0042 (17) | −0.0116 (17) | −0.0018 (16) |
C42 | 0.034 (2) | 0.030 (2) | 0.024 (2) | −0.0001 (17) | −0.0140 (18) | −0.0014 (17) |
C43 | 0.043 (3) | 0.033 (2) | 0.027 (2) | −0.0045 (19) | −0.0166 (19) | −0.0067 (18) |
C44 | 0.041 (3) | 0.040 (2) | 0.030 (2) | −0.013 (2) | −0.018 (2) | −0.0030 (19) |
C45 | 0.029 (2) | 0.042 (2) | 0.027 (2) | −0.0035 (18) | −0.0111 (18) | −0.0057 (18) |
C46 | 0.031 (2) | 0.040 (2) | 0.0206 (19) | −0.0039 (18) | −0.0095 (17) | −0.0038 (17) |
O42 | 0.0350 (18) | 0.0372 (17) | 0.0367 (17) | 0.0094 (14) | −0.0196 (14) | −0.0147 (15) |
N41 | 0.034 (2) | 0.046 (2) | 0.038 (2) | −0.0034 (17) | −0.0171 (17) | −0.0119 (18) |
N42 | 0.034 (2) | 0.043 (2) | 0.039 (2) | −0.0047 (17) | −0.0157 (17) | −0.0097 (18) |
C401 | 0.029 (2) | 0.044 (2) | 0.031 (2) | −0.0056 (19) | −0.0115 (18) | −0.0063 (19) |
C402 | 0.038 (3) | 0.050 (3) | 0.049 (3) | −0.003 (2) | −0.021 (2) | −0.015 (2) |
C403 | 0.040 (3) | 0.046 (3) | 0.045 (3) | 0.002 (2) | −0.019 (2) | −0.015 (2) |
C404 | 0.034 (2) | 0.042 (2) | 0.026 (2) | −0.0021 (19) | −0.0150 (18) | −0.0005 (18) |
C405 | 0.036 (2) | 0.042 (2) | 0.030 (2) | −0.010 (2) | −0.0167 (19) | −0.0027 (19) |
C406 | 0.035 (2) | 0.044 (3) | 0.029 (2) | −0.002 (2) | −0.0133 (19) | −0.0056 (19) |
N43 | 0.040 (2) | 0.044 (2) | 0.034 (2) | −0.0013 (19) | −0.0147 (18) | 0.0003 (18) |
O431 | 0.042 (2) | 0.068 (2) | 0.056 (2) | 0.0076 (18) | −0.0149 (17) | −0.021 (2) |
O432 | 0.0358 (18) | 0.052 (2) | 0.052 (2) | −0.0112 (16) | −0.0221 (16) | −0.0006 (16) |
S1—C43 | 1.797 (4) | O22—H22 | 0.79 (5) |
S1—C11 | 1.797 (5) | N21—N22 | 1.121 (6) |
C11—C16 | 1.403 (6) | N22—C201 | 1.610 (10) |
C11—C12 | 1.406 (7) | C201—C202 | 1.387 (9) |
C12—O12 | 1.398 (5) | C201—C206 | 1.396 (11) |
C12—C13 | 1.406 (7) | C202—C203 | 1.388 (7) |
C13—C14 | 1.399 (6) | C202—H202 | 0.9500 |
C13—S2 | 1.800 (5) | C203—C204 | 1.385 (7) |
C14—C15 | 1.383 (8) | C203—H203 | 0.9500 |
C14—H14 | 0.9500 | C204—C205 | 1.366 (8) |
C15—C16 | 1.392 (7) | C204—N23 | 1.464 (7) |
C15—H15 | 0.9500 | C205—C206 | 1.336 (9) |
C16—H16 | 0.9500 | C205—H205 | 0.9500 |
O12—C101 | 1.470 (6) | C206—H206 | 0.9500 |
C101—C102 | 1.500 (7) | N23—O231 | 1.213 (8) |
C101—H10A | 0.9900 | N23—O232 | 1.238 (7) |
C101—H10B | 0.9900 | S3—C31 | 1.786 (4) |
C102—C103 | 1.553 (10) | C31—C32 | 1.402 (6) |
C102—C113 | 1.561 (9) | C31—C36 | 1.408 (6) |
C102—H101 | 0.9900 | C32—O32 | 1.361 (5) |
C102—H102 | 0.9900 | C32—C33 | 1.415 (5) |
C102—H103 | 0.9900 | C33—C34 | 1.381 (5) |
C102—H104 | 0.9900 | C33—S4 | 1.787 (4) |
C103—C104 | 1.535 (12) | C34—C35 | 1.403 (6) |
C103—H10C | 0.9900 | C34—H34 | 0.9500 |
C103—H10D | 0.9900 | C35—C36 | 1.385 (6) |
C104—C105 | 1.527 (11) | C35—N31 | 1.439 (5) |
C104—H10E | 0.9900 | C36—H36 | 0.9500 |
C104—H10F | 0.9900 | O32—H32 | 0.87 (6) |
C113—C114 | 1.54 (3) | N31—N32 | 1.254 (5) |
C113—H11A | 0.9900 | N32—C301 | 1.436 (5) |
C113—H11B | 0.9900 | C301—C302 | 1.391 (6) |
C114—C105 | 1.41 (2) | C301—C306 | 1.399 (7) |
C114—H11C | 0.9900 | C302—C303 | 1.390 (6) |
C114—H11D | 0.9900 | C302—H302 | 0.9500 |
C105—C106 | 1.527 (10) | C303—C304 | 1.378 (7) |
C105—C116 | 1.56 (2) | C303—H303 | 0.9500 |
C105—H113 | 0.9900 | C304—C305 | 1.376 (7) |
C105—H114 | 0.9900 | C304—N33 | 1.496 (6) |
C105—H115 | 0.9900 | C305—C306 | 1.404 (6) |
C105—H116 | 0.9900 | C305—H305 | 0.9500 |
C106—C107 | 1.512 (13) | C306—H306 | 0.9500 |
C106—H10G | 0.9900 | N33—O332 | 1.207 (6) |
C106—H10H | 0.9900 | N33—O331 | 1.214 (6) |
C107—C108 | 1.505 (13) | S4—C41 | 1.787 (4) |
C107—H10I | 0.9900 | C41—C46 | 1.388 (6) |
C107—H10J | 0.9900 | C41—C42 | 1.415 (6) |
C116—C117 | 1.49 (3) | C42—O42 | 1.362 (5) |
C116—H11E | 0.9900 | C42—C43 | 1.392 (6) |
C116—H11F | 0.9900 | C43—C44 | 1.405 (6) |
C117—C108 | 1.48 (3) | C44—C45 | 1.395 (6) |
C117—H11G | 0.9900 | C44—H44 | 0.9500 |
C117—H11H | 0.9900 | C45—C46 | 1.402 (6) |
C108—C109 | 1.373 (14) | C45—N41 | 1.420 (6) |
C108—H105 | 0.9900 | C46—H46 | 0.9500 |
C108—H106 | 0.9900 | O42—H42 | 0.79 (5) |
C108—H107 | 0.9900 | N41—N42 | 1.260 (5) |
C108—H108 | 0.9900 | N42—C401 | 1.436 (6) |
C109—C111 | 1.54 (2) | C401—C406 | 1.395 (7) |
C109—C110 | 1.575 (10) | C401—C402 | 1.405 (6) |
C109—H109 | 0.9900 | C402—C403 | 1.399 (7) |
C109—H110 | 0.9900 | C402—H402 | 0.9500 |
C109—H111 | 0.9900 | C403—C404 | 1.377 (7) |
C109—H112 | 0.9900 | C403—H403 | 0.9500 |
C110—H11I | 0.9800 | C404—C405 | 1.397 (6) |
C110—H11J | 0.9800 | C404—N43 | 1.478 (6) |
C110—H11K | 0.9800 | C405—C406 | 1.382 (6) |
C111—H11L | 0.9800 | C405—H405 | 0.9500 |
C111—H11M | 0.9800 | C406—H406 | 0.9500 |
C111—H11N | 0.9800 | N43—O431 | 1.232 (5) |
S2—C21 | 1.782 (7) | N43—O432 | 1.233 (5) |
C21—C22 | 1.421 (7) | C51—C52 | 1.44 (2) |
C21—C26 | 1.441 (8) | C51—C53i | 1.462 (18) |
C22—O22 | 1.351 (6) | C51—H51 | 0.9500 |
C22—C23 | 1.406 (8) | C52—C53 | 1.43 (2) |
C23—C24 | 1.388 (7) | C52—H52 | 0.9500 |
C23—S3 | 1.783 (5) | C53—C51i | 1.462 (18) |
C24—C25 | 1.359 (9) | C53—C54 | 1.63 (4) |
C24—H24 | 0.9500 | C53—H53A | 0.9500 |
C25—C26 | 1.388 (10) | C54—H54A | 0.9800 |
C25—N21 | 1.621 (8) | C54—H54B | 0.9800 |
C26—H26 | 0.9500 | C54—H54C | 0.9800 |
C43—S1—C11 | 103.8 (2) | O22—C22—C23 | 118.6 (4) |
C16—C11—C12 | 119.2 (5) | O22—C22—C21 | 121.8 (5) |
C16—C11—S1 | 120.6 (4) | C23—C22—C21 | 119.6 (5) |
C12—C11—S1 | 120.1 (3) | C24—C23—C22 | 120.2 (5) |
O12—C12—C11 | 119.2 (4) | C24—C23—S3 | 119.9 (5) |
O12—C12—C13 | 119.9 (4) | C22—C23—S3 | 119.7 (3) |
C11—C12—C13 | 120.8 (4) | C25—C24—C23 | 122.6 (6) |
C14—C13—C12 | 118.4 (5) | C25—C24—H24 | 118.7 |
C14—C13—S2 | 120.8 (4) | C23—C24—H24 | 118.7 |
C12—C13—S2 | 120.7 (3) | C24—C25—C26 | 118.2 (5) |
C15—C14—C13 | 121.1 (5) | C24—C25—N21 | 112.7 (6) |
C15—C14—H14 | 119.4 | C26—C25—N21 | 129.0 (5) |
C13—C14—H14 | 119.4 | C25—C26—C21 | 122.6 (5) |
C14—C15—C16 | 120.4 (4) | C25—C26—H26 | 118.7 |
C14—C15—H15 | 119.8 | C21—C26—H26 | 118.7 |
C16—C15—H15 | 119.8 | C22—O22—H22 | 109 (4) |
C15—C16—C11 | 120.0 (5) | N22—N21—C25 | 95.9 (6) |
C15—C16—H16 | 120.0 | N21—N22—C201 | 96.5 (6) |
C11—C16—H16 | 120.0 | C202—C201—C206 | 121.9 (5) |
C12—O12—C101 | 115.1 (3) | C202—C201—N22 | 128.3 (6) |
O12—C101—C102 | 107.8 (4) | C206—C201—N22 | 109.2 (6) |
O12—C101—H10A | 110.1 | C201—C202—C203 | 118.8 (6) |
C102—C101—H10A | 110.1 | C201—C202—H202 | 120.6 |
O12—C101—H10B | 110.1 | C203—C202—H202 | 120.6 |
C102—C101—H10B | 110.1 | C204—C203—C202 | 116.7 (5) |
H10A—C101—H10B | 108.5 | C204—C203—H203 | 121.6 |
C101—C102—C103 | 110.8 (6) | C202—C203—H203 | 121.6 |
C101—C102—C113 | 110.3 (9) | C205—C204—C203 | 124.3 (5) |
C101—C102—H101 | 109.5 | C205—C204—N23 | 117.2 (5) |
C103—C102—H101 | 109.5 | C203—C204—N23 | 118.4 (5) |
C113—C102—H101 | 137.4 | C206—C205—C204 | 118.9 (6) |
C101—C102—H102 | 109.5 | C206—C205—H205 | 120.6 |
C103—C102—H102 | 109.5 | C204—C205—H205 | 120.6 |
H101—C102—H102 | 108.1 | C205—C206—C201 | 119.3 (6) |
C101—C102—H103 | 109.6 | C205—C206—H206 | 120.3 |
C113—C102—H103 | 109.6 | C201—C206—H206 | 120.3 |
H102—C102—H103 | 137.1 | O231—N23—O232 | 123.0 (6) |
C101—C102—H104 | 109.6 | O231—N23—C204 | 118.5 (5) |
C103—C102—H104 | 136.8 | O232—N23—C204 | 118.5 (7) |
C113—C102—H104 | 109.6 | C23—S3—C31 | 98.8 (2) |
H103—C102—H104 | 108.1 | C32—C31—C36 | 119.0 (4) |
C104—C103—C102 | 114.0 (7) | C32—C31—S3 | 121.1 (3) |
C104—C103—H10C | 108.8 | C36—C31—S3 | 119.8 (3) |
C102—C103—H10C | 108.8 | O32—C32—C31 | 118.7 (4) |
C104—C103—H10D | 108.8 | O32—C32—C33 | 121.7 (4) |
C102—C103—H10D | 108.8 | C31—C32—C33 | 119.6 (4) |
H10C—C103—H10D | 107.6 | C34—C33—C32 | 120.4 (4) |
C105—C104—C103 | 115.4 (7) | C34—C33—S4 | 120.6 (3) |
C105—C104—H10E | 108.4 | C32—C33—S4 | 119.0 (3) |
C103—C104—H10E | 108.4 | C33—C34—C35 | 120.2 (4) |
C105—C104—H10F | 108.4 | C33—C34—H34 | 119.9 |
C103—C104—H10F | 108.4 | C35—C34—H34 | 119.9 |
H10E—C104—H10F | 107.5 | C36—C35—C34 | 119.7 (4) |
C114—C113—H11A | 106.2 | C36—C35—N31 | 116.5 (4) |
C102—C113—H11A | 106.2 | C34—C35—N31 | 123.9 (4) |
C114—C113—H11B | 106.2 | C35—C36—C31 | 121.0 (4) |
C102—C113—H11B | 106.2 | C35—C36—H36 | 119.5 |
H11A—C113—H11B | 106.3 | C31—C36—H36 | 119.5 |
C105—C114—H11C | 108.7 | C32—O32—H32 | 112 (4) |
C113—C114—H11C | 108.7 | N32—N31—C35 | 113.3 (4) |
C105—C114—H11D | 108.7 | N31—N32—C301 | 113.4 (4) |
C113—C114—H11D | 108.7 | C302—C301—C306 | 120.7 (4) |
H11C—C114—H11D | 107.6 | C302—C301—N32 | 124.9 (4) |
C104—C105—C106 | 112.9 (7) | C306—C301—N32 | 114.3 (4) |
C114—C105—C116 | 114.1 (15) | C303—C302—C301 | 119.5 (4) |
C104—C105—H114 | 109.0 | C303—C302—H302 | 120.2 |
C106—C105—H114 | 109.0 | C301—C302—H302 | 120.2 |
H113—C105—H114 | 107.8 | C304—C303—C302 | 118.8 (5) |
C114—C105—H115 | 108.7 | C304—C303—H303 | 120.6 |
C116—C105—H115 | 108.7 | C302—C303—H303 | 120.6 |
C114—C105—H116 | 108.7 | C305—C304—C303 | 123.4 (4) |
C116—C105—H116 | 108.7 | C305—C304—N33 | 118.0 (4) |
H115—C105—H116 | 107.6 | C303—C304—N33 | 118.6 (4) |
C107—C106—C105 | 116.3 (8) | C304—C305—C306 | 117.8 (4) |
C107—C106—H10G | 108.2 | C304—C305—H305 | 121.1 |
C105—C106—H10G | 108.2 | C306—C305—H305 | 121.1 |
C107—C106—H10H | 108.2 | C301—C306—C305 | 119.7 (5) |
C105—C106—H10H | 108.2 | C301—C306—H306 | 120.1 |
H10G—C106—H10H | 107.4 | C305—C306—H306 | 120.1 |
C108—C107—C106 | 116.8 (9) | O332—N33—O331 | 124.4 (4) |
C108—C107—H10I | 108.1 | O332—N33—C304 | 117.2 (5) |
C106—C107—H10I | 108.1 | O331—N33—C304 | 118.4 (5) |
C108—C107—H10J | 108.1 | C33—S4—C41 | 100.00 (18) |
C106—C107—H10J | 108.1 | C46—C41—C42 | 119.9 (4) |
H10I—C107—H10J | 107.3 | C46—C41—S4 | 118.1 (3) |
C117—C116—C105 | 117 (2) | C42—C41—S4 | 121.7 (3) |
C117—C116—H11E | 108.1 | O42—C42—C43 | 123.4 (4) |
C105—C116—H11E | 108.1 | O42—C42—C41 | 116.7 (4) |
C117—C116—H11F | 108.1 | C43—C42—C41 | 119.9 (4) |
C105—C116—H11F | 108.1 | C42—C43—C44 | 119.4 (4) |
H11E—C116—H11F | 107.3 | C42—C43—S1 | 120.9 (3) |
C108—C117—C116 | 120 (2) | C44—C43—S1 | 119.3 (3) |
C108—C117—H11G | 107.4 | C45—C44—C43 | 121.1 (4) |
C116—C117—H11G | 107.4 | C45—C44—H44 | 119.5 |
C108—C117—H11H | 107.4 | C43—C44—H44 | 119.5 |
C116—C117—H11H | 107.4 | C44—C45—C46 | 119.1 (4) |
H11G—C117—H11H | 106.9 | C44—C45—N41 | 116.4 (4) |
C109—C108—C107 | 127.2 (11) | C46—C45—N41 | 124.5 (4) |
C109—C108—H105 | 105.5 | C41—C46—C45 | 120.6 (4) |
C117—C108—H105 | 99.8 | C41—C46—H46 | 119.7 |
C107—C108—H105 | 105.5 | C45—C46—H46 | 119.7 |
C109—C108—H106 | 105.5 | C42—O42—H42 | 107 (4) |
C117—C108—H106 | 139.2 | N42—N41—C45 | 115.1 (4) |
C107—C108—H106 | 105.5 | N41—N42—C401 | 112.8 (4) |
H105—C108—H106 | 106.1 | C406—C401—C402 | 120.1 (4) |
C109—C108—H107 | 112.3 | C406—C401—N42 | 124.6 (4) |
C117—C108—H107 | 112.3 | C402—C401—N42 | 115.3 (4) |
C107—C108—H107 | 109.3 | C403—C402—C401 | 120.1 (4) |
H106—C108—H107 | 90.0 | C403—C402—H402 | 119.9 |
C109—C108—H108 | 112.3 | C401—C402—H402 | 119.9 |
C117—C108—H108 | 112.3 | C404—C403—C402 | 118.2 (4) |
H105—C108—H108 | 125.5 | C404—C403—H403 | 120.9 |
H107—C108—H108 | 109.9 | C402—C403—H403 | 120.9 |
C108—C109—C111 | 124.2 (12) | C403—C404—C405 | 122.8 (4) |
C108—C109—C110 | 108.1 (17) | C403—C404—N43 | 118.7 (4) |
C108—C109—H109 | 110.1 | C405—C404—N43 | 118.5 (4) |
C110—C109—H109 | 110.1 | C406—C405—C404 | 118.6 (4) |
C108—C109—H110 | 110.1 | C406—C405—H405 | 120.7 |
C111—C109—H110 | 123.0 | C404—C405—H405 | 120.7 |
C110—C109—H110 | 110.1 | C405—C406—C401 | 120.2 (4) |
H109—C109—H110 | 108.4 | C405—C406—H406 | 119.9 |
C108—C109—H111 | 106.3 | C401—C406—H406 | 119.9 |
C111—C109—H111 | 106.3 | O431—N43—O432 | 123.1 (4) |
C108—C109—H112 | 106.3 | O431—N43—C404 | 118.1 (4) |
C111—C109—H112 | 106.3 | O432—N43—C404 | 118.8 (4) |
H111—C109—H112 | 106.4 | C52—C51—C53i | 140.3 (17) |
C109—C110—H11I | 109.5 | C52—C51—H51 | 109.9 |
C109—C110—H11J | 109.5 | C53i—C51—H51 | 109.8 |
H11I—C110—H11J | 109.5 | C53—C52—C51 | 107.0 (17) |
C109—C110—H11K | 109.5 | C53—C52—H52 | 126.5 |
H11I—C110—H11K | 109.5 | C51—C52—H52 | 126.5 |
H11J—C110—H11K | 109.5 | C52—C53—C51i | 112.7 (17) |
C109—C111—H11L | 109.5 | C52—C53—C54 | 138.7 (18) |
C109—C111—H11M | 109.5 | C51i—C53—C54 | 106.9 (17) |
H11L—C111—H11M | 109.5 | C52—C53—H53A | 123.6 |
C109—C111—H11N | 109.5 | C51i—C53—H53A | 123.7 |
H11L—C111—H11N | 109.5 | C53—C54—H54A | 109.5 |
H11M—C111—H11N | 109.5 | C53—C54—H54B | 109.5 |
C21—S2—C13 | 104.5 (2) | H54A—C54—H54B | 109.5 |
C22—C21—C26 | 116.7 (6) | C53—C54—H54C | 109.5 |
C22—C21—S2 | 121.3 (4) | H54A—C54—H54C | 109.5 |
C26—C21—S2 | 121.5 (4) | H54B—C54—H54C | 109.5 |
C43—S1—C11—C16 | −80.3 (4) | C205—C204—N23—O232 | −3.5 (7) |
C43—S1—C11—C12 | 102.8 (4) | C203—C204—N23—O232 | 174.6 (5) |
C16—C11—C12—O12 | 175.7 (4) | C24—C23—S3—C31 | 112.2 (4) |
S1—C11—C12—O12 | −7.4 (6) | C22—C23—S3—C31 | −71.5 (4) |
C16—C11—C12—C13 | −1.8 (7) | C23—S3—C31—C32 | 116.3 (4) |
S1—C11—C12—C13 | 175.1 (4) | C23—S3—C31—C36 | −62.2 (4) |
O12—C12—C13—C14 | −176.5 (4) | C36—C31—C32—O32 | 177.3 (4) |
C11—C12—C13—C14 | 1.0 (7) | S3—C31—C32—O32 | −1.1 (6) |
O12—C12—C13—S2 | 7.3 (6) | C36—C31—C32—C33 | −3.2 (6) |
C11—C12—C13—S2 | −175.2 (4) | S3—C31—C32—C33 | 178.4 (3) |
C12—C13—C14—C15 | 1.5 (7) | O32—C32—C33—C34 | −177.4 (4) |
S2—C13—C14—C15 | 177.8 (4) | C31—C32—C33—C34 | 3.1 (6) |
C13—C14—C15—C16 | −3.3 (7) | O32—C32—C33—S4 | 3.1 (5) |
C14—C15—C16—C11 | 2.5 (7) | C31—C32—C33—S4 | −176.4 (3) |
C12—C11—C16—C15 | 0.1 (7) | C32—C33—C34—C35 | −0.1 (6) |
S1—C11—C16—C15 | −176.8 (3) | S4—C33—C34—C35 | 179.4 (3) |
C11—C12—O12—C101 | 90.0 (5) | C33—C34—C35—C36 | −2.9 (6) |
C13—C12—O12—C101 | −92.5 (6) | C33—C34—C35—N31 | 176.1 (4) |
C12—O12—C101—C102 | −179.1 (5) | C34—C35—C36—C31 | 2.8 (7) |
O12—C101—C102—C103 | 163.6 (6) | N31—C35—C36—C31 | −176.3 (4) |
O12—C101—C102—C113 | −152.9 (11) | C32—C31—C36—C35 | 0.3 (7) |
C101—C102—C103—C104 | −165.7 (7) | S3—C31—C36—C35 | 178.7 (4) |
C113—C102—C103—C104 | 96.9 (15) | C36—C35—N31—N32 | 171.2 (4) |
C102—C103—C104—C105 | −72.8 (10) | C34—C35—N31—N32 | −7.8 (6) |
C101—C102—C113—C114 | 157 (2) | C35—N31—N32—C301 | −179.8 (3) |
C103—C102—C113—C114 | −105 (3) | N31—N32—C301—C302 | 8.4 (6) |
C102—C113—C114—C105 | 61 (3) | N31—N32—C301—C306 | −173.1 (4) |
C113—C114—C105—C104 | 16 (2) | C306—C301—C302—C303 | 0.9 (7) |
C113—C114—C105—C106 | 158.6 (17) | N32—C301—C302—C303 | 179.4 (4) |
C113—C114—C105—C116 | −171.7 (18) | C301—C302—C303—C304 | −0.2 (7) |
C103—C104—C105—C114 | −11.1 (14) | C302—C303—C304—C305 | −0.3 (8) |
C103—C104—C105—C106 | −172.6 (7) | C302—C303—C304—N33 | 179.7 (4) |
C103—C104—C105—C116 | −175 (3) | C303—C304—C305—C306 | 0.0 (8) |
C114—C105—C106—C107 | 43 (3) | N33—C304—C305—C306 | −180.0 (5) |
C104—C105—C106—C107 | −177.7 (7) | C302—C301—C306—C305 | −1.3 (8) |
C116—C105—C106—C107 | 0.5 (15) | N32—C301—C306—C305 | −179.9 (4) |
C105—C106—C107—C108 | −174.4 (9) | C304—C305—C306—C301 | 0.8 (8) |
C114—C105—C116—C117 | −167 (2) | C305—C304—N33—O332 | 179.8 (5) |
C104—C105—C116—C117 | −4 (4) | C303—C304—N33—O332 | −0.2 (7) |
C106—C105—C116—C117 | −8.4 (15) | C305—C304—N33—O331 | 0.7 (7) |
C105—C116—C117—C108 | 165.1 (19) | C303—C304—N33—O331 | −179.3 (5) |
C116—C117—C108—C109 | 158 (2) | C34—C33—S4—C41 | 67.9 (4) |
C116—C117—C108—C107 | 7.6 (15) | C32—C33—S4—C41 | −112.6 (3) |
C106—C107—C108—C109 | −55.6 (18) | C33—S4—C41—C46 | −119.1 (3) |
C106—C107—C108—C117 | −17 (2) | C33—S4—C41—C42 | 66.5 (4) |
C117—C108—C109—C111 | 143 (2) | C46—C41—C42—O42 | −177.9 (4) |
C107—C108—C109—C111 | 164.7 (15) | S4—C41—C42—O42 | −3.6 (5) |
C117—C108—C109—C110 | −175 (2) | C46—C41—C42—C43 | 2.1 (6) |
C107—C108—C109—C110 | −154 (2) | S4—C41—C42—C43 | 176.4 (3) |
C14—C13—S2—C21 | 84.6 (4) | O42—C42—C43—C44 | 178.2 (4) |
C12—C13—S2—C21 | −99.3 (4) | C41—C42—C43—C44 | −1.8 (6) |
C13—S2—C21—C22 | 75.0 (4) | O42—C42—C43—S1 | 6.3 (6) |
C13—S2—C21—C26 | −112.5 (4) | C41—C42—C43—S1 | −173.6 (3) |
C26—C21—C22—O22 | −179.9 (4) | C11—S1—C43—C42 | −74.4 (4) |
S2—C21—C22—O22 | −7.1 (6) | C11—S1—C43—C44 | 113.7 (4) |
C26—C21—C22—C23 | 0.8 (6) | C42—C43—C44—C45 | −0.2 (6) |
S2—C21—C22—C23 | 173.6 (3) | S1—C43—C44—C45 | 171.8 (3) |
O22—C22—C23—C24 | 178.9 (4) | C43—C44—C45—C46 | 1.9 (6) |
C21—C22—C23—C24 | −1.8 (6) | C43—C44—C45—N41 | −177.6 (4) |
O22—C22—C23—S3 | 2.6 (5) | C42—C41—C46—C45 | −0.4 (6) |
C21—C22—C23—S3 | −178.1 (3) | S4—C41—C46—C45 | −174.9 (3) |
C22—C23—C24—C25 | 2.1 (7) | C44—C45—C46—C41 | −1.6 (6) |
S3—C23—C24—C25 | 178.4 (4) | N41—C45—C46—C41 | 177.9 (4) |
C23—C24—C25—C26 | −1.2 (7) | C44—C45—N41—N42 | 178.1 (4) |
C23—C24—C25—N21 | −178.2 (4) | C46—C45—N41—N42 | −1.4 (6) |
C24—C25—C26—C21 | 0.2 (7) | C45—N41—N42—C401 | −177.4 (4) |
N21—C25—C26—C21 | 176.6 (4) | N41—N42—C401—C406 | 1.0 (6) |
C22—C21—C26—C25 | 0.0 (7) | N41—N42—C401—C402 | 179.2 (4) |
S2—C21—C26—C25 | −172.8 (4) | C406—C401—C402—C403 | 1.7 (7) |
C24—C25—N21—N22 | −161.9 (5) | N42—C401—C402—C403 | −176.6 (4) |
C26—C25—N21—N22 | 21.6 (7) | C401—C402—C403—C404 | −0.5 (7) |
C25—N21—N22—C201 | −179.0 (4) | C402—C403—C404—C405 | −0.5 (7) |
N21—N22—C201—C202 | 34.6 (7) | C402—C403—C404—N43 | 178.0 (4) |
N21—N22—C201—C206 | −154.7 (5) | C403—C404—C405—C406 | 0.2 (7) |
C206—C201—C202—C203 | 2.3 (9) | N43—C404—C405—C406 | −178.2 (4) |
N22—C201—C202—C203 | 172.1 (5) | C404—C405—C406—C401 | 1.0 (6) |
C201—C202—C203—C204 | −0.1 (7) | C402—C401—C406—C405 | −1.9 (7) |
C202—C203—C204—C205 | −1.6 (8) | N42—C401—C406—C405 | 176.2 (4) |
C202—C203—C204—N23 | −179.6 (4) | C403—C404—N43—O431 | 7.9 (6) |
C203—C204—C205—C206 | 0.9 (8) | C405—C404—N43—O431 | −173.7 (4) |
N23—C204—C205—C206 | 178.9 (5) | C403—C404—N43—O432 | −170.5 (4) |
C204—C205—C206—C201 | 1.4 (9) | C405—C404—N43—O432 | 7.9 (6) |
C202—C201—C206—C205 | −3.1 (9) | C53i—C51—C52—C53 | 0 (4) |
N22—C201—C206—C205 | −174.5 (5) | C51—C52—C53—C51i | 0 (3) |
C205—C204—N23—O231 | 177.1 (5) | C51—C52—C53—C54 | 163 (3) |
C203—C204—N23—O231 | −4.8 (7) |
Symmetry code: (i) −x+2, −y, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O22—H22···O12 | 0.79 (5) | 2.11 (5) | 2.786 (6) | 144 (5) |
O32—H32···O42 | 0.87 (6) | 2.64 (6) | 3.061 (5) | 111 (5) |
O42—H42···O12 | 0.79 (5) | 2.15 (5) | 2.868 (4) | 151 (5) |
O32—H32···O432ii | 0.87 (6) | 2.46 (7) | 3.252 (5) | 151 (5) |
Symmetry code: (ii) −x, −y+1, −z+2. |
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