Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807018016/sj2277sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807018016/sj2277Isup2.hkl |
CCDC reference: 647343
Key indicators
- Single-crystal X-ray study
- T = 291 K
- Mean (C-C) = 0.003 Å
- R factor = 0.030
- wR factor = 0.082
- Data-to-parameter ratio = 12.7
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 24.11 Deg.
Author Response: The compound was prepared in a project that ended a few years ago. The meassurement was performed using the theta range that was routinely applied at that time. In view of the fact that the structure is an organic compound, which scatters with minor intensity at high theta values we feel that the presented structural information on this compound is reliable enough in order to unambigiously solve the structure and refine the structure model reliably |
Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5747
Alert level C PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6]..... 24.11 Deg. PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H1' PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged .... H1 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 3
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 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 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: EXPOSE in IPDS Software (Stoe & Cie, 1998); cell refinement: CELL in IPDS Software; data reduction: INTEGRATE in IPDS Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1994); software used to prepare material for publication: SHELXTL-Plus.
C10H8ClNOS2 | F(000) = 1056 |
Mr = 257.74 | Dx = 1.546 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 8000 reflections |
a = 9.843 (2) Å | θ = 1.9–24.1° |
b = 14.707 (3) Å | µ = 0.69 mm−1 |
c = 15.312 (3) Å | T = 291 K |
β = 92.34 (3)° | Prism, yellow |
V = 2214.7 (8) Å3 | 0.30 × 0.25 × 0.20 mm |
Z = 8 |
Stoe IPDS diffractometer | 3008 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.054 |
Graphite monochromator | θmax = 24.1°, θmin = 1.9° |
φ scans | h = −11→11 |
25254 measured reflections | k = −16→16 |
3499 independent reflections | l = −17→17 |
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)] = 0.030 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.082 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0492P)2 + 0.4154P] where P = (Fo2 + 2Fc2)/3 |
3499 reflections | (Δ/σ)max = 0.001 |
275 parameters | Δρmax = 0.26 e Å−3 |
0 restraints | Δρmin = −0.25 e Å−3 |
Experimental. Analysis calculated for C10H8ClNOS2 (257.76 g mol-1): C 46.60, H 3.13, N 5.43%; found C 46.82, H 3.10, N 5.40%. 1H NMR (400 MHz, CDCl3, δ, p.p.m.): 2.44 (s, 3H), 7.28–7.30 (mc, 2H), 7.41–7.43 (mc, 2H); 13C NMR (100 MHz, CDCl3, δ, p.p.m.): 12.3, 118.3, 128.6, 129.6, 130.0, 131.3, 135.2, 170.2; UV-VIS (EtOH): λmax (ε, m2 mol-1) = 334 nm (1024). For cell measurement 8000 reflections selected from the whole data set were selected with the program SELECT 2.87 (Stoe, 1998) For data collection 225 exposures were taken in the 0–360.0 phi range with a crystal to detector distance of 80 mm and an exposure time of 3.00 minutes. Dynamic profiles (15–21 pixels) were used for integration. At least 50 reflections with I/s(I) > 6 taken from each frame were used to calculate the decay |
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 | ||
C2' | 0.9308 (2) | 0.60197 (14) | 0.40065 (12) | 0.0445 (5) | |
C2 | 0.45265 (19) | 0.67331 (13) | 0.25501 (12) | 0.0419 (4) | |
C4' | 0.92944 (19) | 0.63026 (13) | 0.55209 (12) | 0.0425 (4) | |
C4 | 0.44585 (19) | 0.63862 (14) | 0.10445 (12) | 0.0428 (4) | |
C5' | 0.7990 (2) | 0.60281 (13) | 0.53784 (12) | 0.0423 (4) | |
C5 | 0.58170 (19) | 0.65126 (13) | 0.11789 (12) | 0.0399 (4) | |
C6' | 1.0020 (2) | 0.66381 (17) | 0.63306 (13) | 0.0570 (6) | |
H17'A | 0.9368 | 0.6839 | 0.6738 | 0.085* | |
H17'B | 1.0602 | 0.7136 | 0.6188 | 0.085* | |
H17'C | 1.0557 | 0.6155 | 0.6587 | 0.085* | |
C6 | 0.3645 (2) | 0.61025 (19) | 0.02501 (14) | 0.0645 (6) | |
H17A | 0.3122 | 0.6610 | 0.0029 | 0.097* | |
H17B | 0.3043 | 0.5617 | 0.0397 | 0.097* | |
H17C | 0.4244 | 0.5897 | −0.0188 | 0.097* | |
C51 | 0.69215 (19) | 0.64507 (13) | 0.05669 (12) | 0.0399 (4) | |
C51' | 0.6866 (2) | 0.59617 (13) | 0.59779 (12) | 0.0420 (4) | |
C52 | 0.8189 (2) | 0.61156 (15) | 0.08553 (12) | 0.0475 (5) | |
H18 | 0.8311 | 0.5915 | 0.1429 | 0.057* | |
C52' | 0.5542 (2) | 0.61610 (14) | 0.56718 (13) | 0.0488 (5) | |
H18' | 0.5390 | 0.6340 | 0.5094 | 0.059* | |
C53' | 0.4455 (2) | 0.60974 (15) | 0.62104 (14) | 0.0516 (5) | |
H23' | 0.3581 | 0.6235 | 0.5997 | 0.062* | |
C53 | 0.9262 (2) | 0.60763 (16) | 0.03086 (13) | 0.0528 (5) | |
H23 | 1.0099 | 0.5851 | 0.0512 | 0.063* | |
C54' | 0.4675 (2) | 0.58286 (13) | 0.70652 (13) | 0.0462 (5) | |
C54 | 0.9086 (2) | 0.63740 (14) | −0.05454 (13) | 0.0476 (5) | |
C55' | 0.5972 (2) | 0.56279 (14) | 0.73884 (13) | 0.0489 (5) | |
H10' | 0.6112 | 0.5449 | 0.7968 | 0.059* | |
C55 | 0.7851 (2) | 0.67061 (15) | −0.08499 (12) | 0.0491 (5) | |
H10 | 0.7739 | 0.6903 | −0.1426 | 0.059* | |
C56 | 0.6773 (2) | 0.67478 (14) | −0.02975 (12) | 0.0476 (5) | |
H9 | 0.5940 | 0.6977 | −0.0505 | 0.057* | |
C56' | 0.7063 (2) | 0.56930 (14) | 0.68487 (13) | 0.0467 (5) | |
H9' | 0.7934 | 0.5557 | 0.7068 | 0.056* | |
N3 | 0.37983 (15) | 0.65263 (11) | 0.18184 (10) | 0.0433 (4) | |
N3' | 0.99787 (15) | 0.62739 (12) | 0.47443 (10) | 0.0449 (4) | |
Cl1 | 1.04344 (6) | 0.63260 (5) | −0.12435 (4) | 0.0741 (2) | |
Cl1' | 0.33059 (6) | 0.57221 (4) | 0.77373 (4) | 0.06810 (19) | |
O1' | 1.13351 (14) | 0.65224 (12) | 0.47449 (10) | 0.0622 (4) | |
H1' | 1.1591 (10) | 0.64975 (16) | 0.4267 (18) | 0.093* | |
O1 | 0.24051 (14) | 0.64225 (12) | 0.18253 (10) | 0.0624 (4) | |
H1 | 0.2138 (10) | 0.6523 (4) | 0.2336 (18) | 0.094* | |
S1' | 0.76744 (5) | 0.57572 (4) | 0.42756 (3) | 0.04812 (15) | |
S1 | 0.62032 (5) | 0.67879 (4) | 0.22697 (3) | 0.04540 (15) | |
S2' | 0.99656 (5) | 0.59761 (5) | 0.30185 (3) | 0.05829 (17) | |
S2 | 0.38791 (5) | 0.68903 (4) | 0.35287 (3) | 0.05618 (17) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C2' | 0.0416 (10) | 0.0526 (12) | 0.0389 (10) | −0.0003 (9) | −0.0017 (8) | −0.0004 (8) |
C2 | 0.0409 (10) | 0.0429 (10) | 0.0418 (10) | −0.0006 (8) | −0.0019 (8) | −0.0017 (8) |
C4' | 0.0423 (10) | 0.0498 (11) | 0.0354 (9) | −0.0023 (9) | −0.0003 (8) | 0.0039 (8) |
C4 | 0.0421 (11) | 0.0496 (12) | 0.0366 (10) | −0.0028 (9) | −0.0010 (8) | 0.0026 (8) |
C5' | 0.0440 (11) | 0.0472 (11) | 0.0355 (9) | −0.0014 (9) | −0.0003 (8) | 0.0023 (8) |
C5 | 0.0423 (10) | 0.0417 (10) | 0.0353 (9) | 0.0007 (8) | −0.0029 (8) | 0.0017 (8) |
C6' | 0.0537 (13) | 0.0752 (15) | 0.0415 (11) | −0.0108 (11) | −0.0050 (9) | −0.0014 (10) |
C6 | 0.0529 (13) | 0.0963 (19) | 0.0434 (12) | −0.0132 (12) | −0.0076 (10) | −0.0006 (11) |
C51 | 0.0399 (10) | 0.0421 (10) | 0.0374 (10) | −0.0002 (8) | −0.0031 (8) | −0.0005 (8) |
C51' | 0.0425 (10) | 0.0421 (10) | 0.0414 (10) | −0.0038 (8) | 0.0011 (8) | 0.0016 (8) |
C52 | 0.0451 (11) | 0.0609 (13) | 0.0360 (10) | 0.0046 (9) | −0.0039 (8) | 0.0055 (9) |
C52' | 0.0448 (11) | 0.0586 (13) | 0.0427 (11) | −0.0063 (9) | −0.0014 (9) | 0.0066 (9) |
C53' | 0.0411 (11) | 0.0549 (13) | 0.0586 (13) | −0.0063 (9) | −0.0001 (9) | 0.0018 (10) |
C53 | 0.0411 (11) | 0.0708 (15) | 0.0459 (11) | 0.0088 (10) | −0.0029 (9) | 0.0039 (10) |
C54' | 0.0483 (11) | 0.0398 (11) | 0.0514 (12) | −0.0055 (9) | 0.0117 (9) | −0.0024 (8) |
C54 | 0.0483 (11) | 0.0554 (12) | 0.0392 (10) | 0.0029 (9) | 0.0045 (9) | −0.0003 (9) |
C55' | 0.0603 (13) | 0.0472 (11) | 0.0396 (11) | −0.0011 (10) | 0.0066 (9) | 0.0034 (8) |
C55 | 0.0545 (12) | 0.0591 (13) | 0.0336 (10) | 0.0044 (10) | 0.0001 (9) | 0.0063 (9) |
C56 | 0.0450 (11) | 0.0559 (12) | 0.0413 (10) | 0.0076 (9) | −0.0053 (8) | 0.0059 (9) |
C56' | 0.0453 (11) | 0.0501 (12) | 0.0447 (11) | 0.0039 (9) | 0.0001 (9) | 0.0048 (9) |
N3 | 0.0339 (8) | 0.0549 (10) | 0.0408 (9) | −0.0026 (7) | −0.0026 (7) | 0.0030 (7) |
N3' | 0.0358 (8) | 0.0585 (10) | 0.0401 (9) | −0.0060 (7) | −0.0017 (7) | 0.0036 (7) |
Cl1 | 0.0610 (4) | 0.1081 (5) | 0.0546 (3) | 0.0146 (3) | 0.0189 (3) | 0.0090 (3) |
Cl1' | 0.0622 (4) | 0.0716 (4) | 0.0726 (4) | −0.0054 (3) | 0.0290 (3) | −0.0025 (3) |
O1' | 0.0381 (8) | 0.1023 (13) | 0.0462 (8) | −0.0160 (8) | 0.0012 (6) | 0.0040 (8) |
O1 | 0.0360 (7) | 0.1054 (13) | 0.0456 (8) | −0.0066 (8) | 0.0008 (6) | 0.0005 (8) |
S1' | 0.0422 (3) | 0.0631 (3) | 0.0390 (3) | −0.0094 (2) | 0.0003 (2) | −0.0048 (2) |
S1 | 0.0394 (3) | 0.0578 (3) | 0.0387 (3) | −0.0029 (2) | −0.0024 (2) | −0.0072 (2) |
S2' | 0.0457 (3) | 0.0904 (4) | 0.0390 (3) | −0.0043 (3) | 0.0040 (2) | −0.0030 (3) |
S2 | 0.0480 (3) | 0.0782 (4) | 0.0427 (3) | −0.0058 (3) | 0.0048 (2) | −0.0123 (3) |
C2'—N3' | 1.338 (2) | C51'—C56' | 1.397 (3) |
C2'—S2' | 1.671 (2) | C51'—C52' | 1.398 (3) |
C2'—S1' | 1.720 (2) | C52—C53 | 1.375 (3) |
C2—N3 | 1.340 (2) | C52—H18 | 0.9300 |
C2—S2 | 1.668 (2) | C52'—C53' | 1.380 (3) |
C2—S1 | 1.724 (2) | C52'—H18' | 0.9300 |
C4'—C5' | 1.355 (3) | C53'—C54' | 1.376 (3) |
C4'—N3' | 1.391 (2) | C53'—H23' | 0.9300 |
C4'—C6' | 1.489 (3) | C53—C54 | 1.383 (3) |
C4—C5 | 1.357 (3) | C53—H23 | 0.9300 |
C4—N3 | 1.390 (2) | C54'—C55' | 1.382 (3) |
C4—C6 | 1.488 (3) | C54'—Cl1' | 1.736 (2) |
C5'—C51' | 1.470 (3) | C54—C55 | 1.373 (3) |
C5'—S1' | 1.7505 (19) | C54—Cl1 | 1.739 (2) |
C5—C51 | 1.467 (3) | C55'—C56' | 1.384 (3) |
C5—S1 | 1.7453 (19) | C55'—H10' | 0.9300 |
C6'—H17'A | 0.9600 | C55—C56 | 1.385 (3) |
C6'—H17'B | 0.9600 | C55—H10 | 0.9300 |
C6'—H17'C | 0.9600 | C56—H9 | 0.9300 |
C6—H17A | 0.9600 | C56'—H9' | 0.9300 |
C6—H17B | 0.9600 | N3—O1 | 1.380 (2) |
C6—H17C | 0.9600 | N3'—O1' | 1.384 (2) |
C51—C56 | 1.396 (3) | O1'—H1' | 0.7841 |
C51—C52 | 1.396 (3) | O1—H1 | 0.8476 |
N3'—C2'—S2' | 125.40 (15) | C51—C52—H18 | 119.3 |
N3'—C2'—S1' | 107.11 (14) | C53'—C52'—C51' | 121.34 (19) |
S2'—C2'—S1' | 127.49 (12) | C53'—C52'—H18' | 119.3 |
N3—C2—S2 | 124.86 (15) | C51'—C52'—H18' | 119.3 |
N3—C2—S1 | 106.69 (13) | C54'—C53'—C52' | 119.47 (19) |
S2—C2—S1 | 128.45 (12) | C54'—C53'—H23' | 120.3 |
C5'—C4'—N3' | 110.00 (17) | C52'—C53'—H23' | 120.3 |
C5'—C4'—C6' | 130.67 (18) | C52—C53—C54 | 119.51 (19) |
N3'—C4'—C6' | 119.29 (17) | C52—C53—H23 | 120.2 |
C5—C4—N3 | 110.02 (17) | C54—C53—H23 | 120.2 |
C5—C4—C6 | 131.02 (19) | C53'—C54'—C55' | 120.63 (19) |
N3—C4—C6 | 118.91 (17) | C53'—C54'—Cl1' | 119.59 (16) |
C4'—C5'—C51' | 130.69 (18) | C55'—C54'—Cl1' | 119.78 (16) |
C4'—C5'—S1' | 110.67 (15) | C55—C54—C53 | 120.57 (19) |
C51'—C5'—S1' | 118.60 (14) | C55—C54—Cl1 | 119.52 (15) |
C4—C5—C51 | 130.23 (17) | C53—C54—Cl1 | 119.92 (16) |
C4—C5—S1 | 110.59 (14) | C54'—C55'—C56' | 119.92 (19) |
C51—C5—S1 | 119.18 (13) | C54'—C55'—H10' | 120.0 |
C4'—C6'—H17'A | 109.5 | C56'—C55'—H10' | 120.0 |
C4'—C6'—H17'B | 109.5 | C54—C55—C56 | 119.84 (18) |
H17'A—C6'—H17'B | 109.5 | C54—C55—H10 | 120.1 |
C4'—C6'—H17'C | 109.5 | C56—C55—H10 | 120.1 |
H17'A—C6'—H17'C | 109.5 | C55—C56—C51 | 120.81 (18) |
H17'B—C6'—H17'C | 109.5 | C55—C56—H9 | 119.6 |
C4—C6—H17A | 109.5 | C51—C56—H9 | 119.6 |
C4—C6—H17B | 109.5 | C55'—C56'—C51' | 120.57 (19) |
H17A—C6—H17B | 109.5 | C55'—C56'—H9' | 119.7 |
C4—C6—H17C | 109.5 | C51'—C56'—H9' | 119.7 |
H17A—C6—H17C | 109.5 | C2—N3—O1 | 121.09 (16) |
H17B—C6—H17C | 109.5 | C2—N3—C4 | 119.58 (16) |
C56—C51—C52 | 117.90 (18) | O1—N3—C4 | 119.30 (15) |
C56—C51—C5 | 122.32 (17) | C2'—N3'—O1' | 121.12 (16) |
C52—C51—C5 | 119.74 (17) | C2'—N3'—C4' | 119.40 (16) |
C56'—C51'—C52' | 118.07 (19) | O1'—N3'—C4' | 119.48 (15) |
C56'—C51'—C5' | 122.44 (18) | N3'—O1'—H1' | 109.5 |
C52'—C51'—C5' | 119.49 (18) | N3—O1—H1 | 109.5 |
C53—C52—C51 | 121.38 (18) | C2'—S1'—C5' | 92.81 (9) |
C53—C52—H18 | 119.3 | C2—S1—C5 | 93.10 (9) |
N3'—C4'—C5'—C51' | −178.31 (19) | C52—C51—C56—C55 | 0.3 (3) |
C6'—C4'—C5'—C51' | −0.7 (4) | C5—C51—C56—C55 | 177.91 (19) |
N3'—C4'—C5'—S1' | −0.6 (2) | C54'—C55'—C56'—C51' | 0.1 (3) |
C6'—C4'—C5'—S1' | 176.96 (19) | C52'—C51'—C56'—C55' | 0.0 (3) |
N3—C4—C5—C51 | −179.38 (18) | C5'—C51'—C56'—C55' | −179.14 (19) |
C6—C4—C5—C51 | 3.3 (4) | S2—C2—N3—O1 | −0.2 (3) |
N3—C4—C5—S1 | 0.7 (2) | S1—C2—N3—O1 | 179.32 (15) |
C6—C4—C5—S1 | −176.7 (2) | S2—C2—N3—C4 | −178.18 (15) |
C4—C5—C51—C56 | 37.7 (3) | S1—C2—N3—C4 | 1.3 (2) |
S1—C5—C51—C56 | −142.38 (17) | C5—C4—N3—C2 | −1.4 (3) |
C4—C5—C51—C52 | −144.7 (2) | C6—C4—N3—C2 | 176.36 (19) |
S1—C5—C51—C52 | 35.2 (2) | C5—C4—N3—O1 | −179.40 (17) |
C4'—C5'—C51'—C56' | −36.8 (3) | C6—C4—N3—O1 | −1.7 (3) |
S1'—C5'—C51'—C56' | 145.69 (17) | S2'—C2'—N3'—O1' | −0.7 (3) |
C4'—C5'—C51'—C52' | 144.1 (2) | S1'—C2'—N3'—O1' | 179.45 (14) |
S1'—C5'—C51'—C52' | −33.4 (2) | S2'—C2'—N3'—C4' | 178.25 (16) |
C56—C51—C52—C53 | −0.1 (3) | S1'—C2'—N3'—C4' | −1.6 (2) |
C5—C51—C52—C53 | −177.8 (2) | C5'—C4'—N3'—C2' | 1.5 (3) |
C56'—C51'—C52'—C53' | 0.1 (3) | C6'—C4'—N3'—C2' | −176.40 (19) |
C5'—C51'—C52'—C53' | 179.27 (19) | C5'—C4'—N3'—O1' | −179.53 (17) |
C51'—C52'—C53'—C54' | −0.3 (3) | C6'—C4'—N3'—O1' | 2.6 (3) |
C51—C52—C53—C54 | 0.0 (3) | N3'—C2'—S1'—C5' | 0.94 (16) |
C52'—C53'—C54'—C55' | 0.4 (3) | S2'—C2'—S1'—C5' | −178.88 (16) |
C52'—C53'—C54'—Cl1' | −178.50 (16) | C4'—C5'—S1'—C2' | −0.20 (17) |
C52—C53—C54—C55 | −0.1 (3) | C51'—C5'—S1'—C2' | 177.83 (16) |
C52—C53—C54—Cl1 | −179.91 (18) | N3—C2—S1—C5 | −0.70 (15) |
C53'—C54'—C55'—C56' | −0.3 (3) | S2—C2—S1—C5 | 178.77 (15) |
Cl1'—C54'—C55'—C56' | 178.60 (16) | C4—C5—S1—C2 | 0.01 (16) |
C53—C54—C55—C56 | 0.3 (3) | C51—C5—S1—C2 | −179.95 (16) |
Cl1—C54—C55—C56 | −179.89 (17) | H1—O1—N3—C2 | 1.5 |
C54—C55—C56—C51 | −0.4 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1′—H1′···S2i | 0.78 | 2.63 | 3.2266 (18) | 135 |
O1—H1···S2′ii | 0.85 | 2.55 | 3.1452 (18) | 128 |
C52—H18···S2′ | 0.93 | 2.87 | 3.688 (2) | 147 |
C52′—H18′···S2 | 0.93 | 2.88 | 3.763 (2) | 158 |
Symmetry codes: (i) x+1, y, z; (ii) x−1, y, z. |
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