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The asymmetric unit of the title compound, C16H13N3OS, contains two independent mol­ecules. The dihedral angles between the planar rings differ in the two mol­ecules. Weak intra- and inter­molecular C—H...S and C—H...N hydrogen bonds may be effective in the stabilization of the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807015668/hk2222sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807015668/hk2222Isup2.hkl
Contains datablock I

CCDC reference: 647241

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.077
  • wR factor = 0.182
  • Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT322_ALERT_2_C Check Hybridisation of S1A in Main Residue . ? PLAT322_ALERT_2_C Check Hybridisation of S1B in Main Residue . ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C16 H13 N3 O S PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C16 H13 N3 O S
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CAD-4 Software (Enraf–Nonius, 1989); cell refinement: CAD-4 Software; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Siemens, 1996); software used to prepare material for publication: SHELXL97.

N-benzylidene-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine top
Crystal data top
C16H13N3OSF(000) = 1232
Mr = 295.36Dx = 1.391 Mg m3
Monoclinic, P21/nMelting point: 408 K
Hall symbol: -P 2ynMo Kα radiation, λ = 0.71073 Å
a = 7.4253 (7) ÅCell parameters from 25 reflections
b = 11.5124 (11) Åθ = 9–12°
c = 33.0405 (19) ŵ = 0.23 mm1
β = 93.10 (3)°T = 298 K
V = 2820.3 (4) Å3Block, colorless
Z = 80.20 × 0.20 × 0.10 mm
Data collection top
Enraf–Nonius CAD-4
diffractometer
2748 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.063
Graphite monochromatorθmax = 26.0°, θmin = 1.2°
ω/2θ scansh = 99
Absorption correction: ψ scan
(North et al., 1968)
k = 014
Tmin = 0.955, Tmax = 0.977l = 040
5940 measured reflections3 standard reflections every 120 min
5517 independent reflections intensity decay: none
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.077Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.182H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.04P)2 + P]
where P = (Fo2 + 2Fc2)/3
5517 reflections(Δ/σ)max < 0.001
379 parametersΔρmax = 0.13 e Å3
0 restraintsΔρmin = 0.13 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
S1A0.96674 (19)0.16823 (11)0.35400 (4)0.1159 (4)
O1A0.7959 (5)0.2398 (3)0.15280 (11)0.1242 (11)
C7A1.1023 (6)0.1575 (4)0.44499 (15)0.1083 (13)
H7A1.14080.10580.42560.130*
N2A0.9606 (6)0.3781 (4)0.37976 (14)0.1221 (13)
N3A0.9313 (6)0.3822 (4)0.33829 (14)0.1220 (13)
C1A1.0670 (7)0.1961 (5)0.51795 (17)0.1184 (16)
H1A0.99200.25850.51110.142*
C2A1.1050 (7)0.1701 (5)0.55798 (17)0.1234 (16)
H2A1.05540.21440.57810.148*
C3A1.2180 (8)0.0774 (6)0.56835 (17)0.1274 (17)
H3A1.24680.06080.59550.153*
C4A1.2867 (7)0.0107 (5)0.53891 (18)0.1286 (17)
H4A1.36110.05190.54590.154*
C5A1.2462 (7)0.0360 (5)0.49883 (17)0.1170 (15)
H5A1.29140.01100.47890.140*
C6A1.1389 (6)0.1305 (4)0.48766 (15)0.1044 (13)
N1A1.0196 (6)0.2492 (4)0.43307 (13)0.1135 (12)
C8A0.9877 (7)0.2716 (5)0.39226 (16)0.1057 (14)
C9A0.9290 (6)0.2824 (4)0.32011 (16)0.1023 (13)
C10A0.8939 (6)0.2659 (4)0.27746 (16)0.1044 (13)
C11A0.8283 (6)0.3588 (4)0.25327 (16)0.1073 (13)
H11A0.80560.42980.26540.129*
C12A0.7970 (6)0.3469 (4)0.21227 (16)0.1120 (14)
H12A0.75290.40950.19690.134*
C13A0.8311 (7)0.2413 (5)0.19337 (16)0.1101 (14)
C14A0.8956 (6)0.1498 (4)0.21647 (15)0.1085 (13)
H14A0.91740.07870.20430.130*
C15A0.9279 (6)0.1632 (4)0.25756 (15)0.1105 (14)
H15A0.97460.10070.27260.133*
C16A0.8176 (8)0.1293 (5)0.13329 (15)0.143 (2)
H16C0.79030.13730.10470.215*
H16B0.73720.07370.14430.215*
H16A0.93980.10320.13790.215*
S1B1.05294 (19)0.16176 (11)0.15227 (4)0.1145 (4)
O1B1.2098 (5)0.2250 (3)0.35440 (10)0.1243 (11)
C7B0.9097 (6)0.1513 (4)0.06168 (14)0.1079 (13)
H7B0.88060.09680.08100.129*
N2B1.0263 (6)0.3716 (4)0.12832 (13)0.1223 (13)
N3B1.0579 (6)0.3770 (3)0.16995 (13)0.1223 (13)
C1B0.7581 (7)0.0327 (5)0.00898 (16)0.1161 (15)
H1B0.71710.01540.02920.139*
C2B0.7090 (7)0.0088 (5)0.03105 (18)0.1238 (16)
H2B0.63470.05420.03770.149*
C3B0.7711 (8)0.0794 (6)0.06109 (17)0.1300 (18)
H3B0.73830.06430.08810.156*
C4B0.8817 (8)0.1722 (5)0.05105 (17)0.1262 (17)
H4B0.92450.21890.07140.151*
C5B0.9288 (7)0.1960 (5)0.01135 (16)0.1147 (15)
H5B1.00290.25910.00490.138*
C6B0.8662 (7)0.1259 (4)0.01973 (14)0.1035 (13)
N1B0.9866 (6)0.2455 (4)0.07363 (13)0.1091 (12)
C8B1.0180 (7)0.2647 (4)0.11495 (16)0.1086 (14)
C9B1.0742 (6)0.2743 (4)0.18673 (15)0.1033 (13)
C10B1.1107 (6)0.2575 (4)0.23040 (14)0.0989 (12)
C11B1.0797 (6)0.3497 (4)0.25734 (15)0.1072 (13)
H11B1.03490.42020.24740.129*
C12B1.1154 (6)0.3354 (5)0.29794 (15)0.1111 (14)
H12B1.09670.39670.31550.133*
C13B1.1795 (7)0.2298 (4)0.31327 (15)0.1031 (13)
C14B1.2111 (6)0.1380 (4)0.28740 (14)0.1088 (14)
H14B1.25460.06740.29750.131*
C15B1.1760 (6)0.1543 (4)0.24619 (14)0.1035 (12)
H15B1.19740.09340.22860.124*
C16B1.2734 (8)0.1175 (4)0.37071 (15)0.1358 (19)
H16F1.29090.12410.39960.204*
H16E1.18640.05770.36420.204*
H16D1.38580.09800.35940.204*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S1A0.1345 (10)0.0911 (8)0.1218 (10)0.0004 (8)0.0048 (8)0.0009 (7)
O1A0.151 (3)0.104 (2)0.118 (2)0.001 (2)0.014 (2)0.007 (2)
C7A0.112 (3)0.095 (3)0.119 (4)0.003 (3)0.012 (3)0.005 (3)
N2A0.142 (4)0.102 (3)0.123 (3)0.003 (3)0.008 (3)0.003 (3)
N3A0.134 (3)0.107 (3)0.125 (3)0.001 (3)0.011 (3)0.003 (3)
C1A0.124 (4)0.106 (4)0.126 (4)0.005 (3)0.005 (3)0.005 (3)
C2A0.128 (4)0.111 (4)0.131 (4)0.000 (3)0.008 (3)0.012 (3)
C3A0.124 (4)0.140 (5)0.118 (4)0.010 (4)0.002 (3)0.002 (4)
C4A0.128 (4)0.121 (4)0.136 (4)0.004 (3)0.000 (4)0.013 (4)
C5A0.114 (4)0.105 (4)0.132 (4)0.002 (3)0.009 (3)0.007 (3)
C6A0.102 (3)0.101 (3)0.111 (3)0.002 (3)0.009 (3)0.002 (3)
N1A0.115 (3)0.107 (3)0.119 (3)0.001 (2)0.006 (2)0.001 (2)
C8A0.103 (3)0.098 (3)0.117 (4)0.002 (3)0.016 (3)0.005 (3)
C9A0.093 (3)0.094 (3)0.121 (4)0.003 (2)0.018 (3)0.000 (3)
C10A0.096 (3)0.092 (3)0.125 (4)0.003 (2)0.006 (3)0.006 (3)
C11A0.106 (3)0.089 (3)0.127 (4)0.001 (3)0.011 (3)0.001 (3)
C12A0.115 (3)0.092 (3)0.130 (4)0.005 (3)0.008 (3)0.010 (3)
C13A0.117 (4)0.098 (3)0.115 (4)0.001 (3)0.006 (3)0.008 (3)
C14A0.120 (4)0.088 (3)0.117 (3)0.005 (3)0.007 (3)0.003 (3)
C15A0.113 (3)0.096 (3)0.122 (4)0.004 (3)0.008 (3)0.008 (3)
C16A0.190 (6)0.118 (4)0.122 (4)0.008 (4)0.016 (4)0.005 (3)
S1B0.1308 (10)0.0942 (8)0.1185 (9)0.0013 (8)0.0077 (7)0.0005 (7)
O1B0.156 (3)0.105 (2)0.111 (2)0.007 (2)0.003 (2)0.0021 (19)
C7B0.110 (3)0.102 (3)0.112 (3)0.007 (3)0.012 (3)0.001 (3)
N2B0.155 (4)0.095 (3)0.116 (3)0.009 (3)0.004 (3)0.004 (2)
N3B0.154 (4)0.088 (3)0.125 (3)0.002 (2)0.008 (3)0.004 (2)
C1B0.119 (4)0.102 (4)0.128 (4)0.001 (3)0.014 (3)0.004 (3)
C2B0.127 (4)0.111 (4)0.133 (4)0.005 (3)0.006 (3)0.017 (3)
C3B0.142 (5)0.134 (5)0.114 (4)0.021 (4)0.001 (3)0.012 (4)
C4B0.132 (4)0.127 (5)0.119 (4)0.006 (4)0.009 (3)0.008 (3)
C5B0.113 (4)0.116 (4)0.116 (4)0.003 (3)0.007 (3)0.000 (3)
C6B0.111 (3)0.096 (3)0.103 (3)0.009 (3)0.010 (3)0.002 (3)
N1B0.113 (3)0.099 (3)0.116 (3)0.004 (2)0.012 (2)0.001 (2)
C8B0.116 (4)0.091 (3)0.119 (4)0.001 (3)0.003 (3)0.001 (3)
C9B0.107 (4)0.087 (3)0.115 (3)0.006 (2)0.004 (3)0.003 (3)
C10B0.094 (3)0.098 (3)0.105 (3)0.002 (2)0.012 (2)0.003 (2)
C11B0.108 (3)0.088 (3)0.127 (4)0.002 (2)0.012 (3)0.003 (3)
C12B0.117 (4)0.103 (3)0.114 (3)0.001 (3)0.013 (3)0.011 (3)
C13B0.107 (3)0.095 (3)0.108 (3)0.005 (3)0.011 (3)0.004 (3)
C14B0.115 (3)0.094 (3)0.117 (3)0.002 (3)0.004 (3)0.004 (3)
C15B0.108 (3)0.092 (3)0.112 (3)0.003 (3)0.014 (3)0.003 (3)
C16B0.184 (6)0.097 (3)0.125 (4)0.001 (4)0.006 (4)0.008 (3)
Geometric parameters (Å, º) top
S1A—C8A1.737 (5)S1B—C8B1.719 (5)
S1A—C9A1.740 (5)S1B—C9B1.727 (5)
O1A—C13A1.352 (6)O1B—C13B1.367 (5)
O1A—C16A1.439 (6)O1B—C16B1.420 (5)
C7A—N1A1.273 (5)C7B—N1B1.278 (5)
C7A—C6A1.455 (6)C7B—C6B1.436 (6)
C7A—H7A0.9300C7B—H7B0.9300
N2A—C8A1.306 (6)N2B—C8B1.308 (6)
N2A—N3A1.377 (5)N2B—N3B1.384 (5)
N3A—C9A1.296 (6)N3B—C9B1.308 (5)
C1A—C2A1.370 (6)C1B—C6B1.376 (6)
C1A—C6A1.384 (6)C1B—C2B1.381 (6)
C1A—H1A0.9300C1B—H1B0.9300
C2A—C3A1.390 (7)C2B—C3B1.382 (7)
C2A—H2A0.9300C2B—H2B0.9300
C3A—C4A1.360 (7)C3B—C4B1.376 (7)
C3A—H3A0.9300C3B—H3B0.9300
C4A—C5A1.373 (7)C4B—C5B1.367 (6)
C4A—H4A0.9300C4B—H4B0.9300
C5A—C6A1.386 (6)C5B—C6B1.405 (6)
C5A—H5A0.9300C5B—H5B0.9300
N1A—C8A1.381 (6)N1B—C8B1.390 (6)
C9A—C10A1.432 (6)C9B—C10B1.466 (6)
C10A—C15A1.383 (6)C10B—C15B1.375 (6)
C10A—C11A1.407 (6)C10B—C11B1.413 (6)
C11A—C12A1.369 (6)C11B—C12B1.363 (6)
C11A—H11A0.9300C11B—H11B0.9300
C12A—C13A1.396 (6)C12B—C13B1.391 (6)
C12A—H12A0.9300C12B—H12B0.9300
C13A—C14A1.372 (6)C13B—C14B1.387 (6)
C14A—C15A1.375 (6)C14B—C15B1.385 (6)
C14A—H14A0.9300C14B—H14B0.9300
C15A—H15A0.9300C15B—H15B0.9300
C16A—H16C0.9600C16B—H16F0.9600
C16A—H16B0.9600C16B—H16E0.9600
C16A—H16A0.9600C16B—H16D0.9600
C8A—S1A—C9A87.5 (3)C8B—S1B—C9B87.7 (2)
C13A—O1A—C16A115.8 (4)C13B—O1B—C16B116.5 (4)
N1A—C7A—C6A122.6 (5)N1B—C7B—C6B123.0 (5)
N1A—C7A—H7A118.7N1B—C7B—H7B118.5
C6A—C7A—H7A118.7C6B—C7B—H7B118.5
C8A—N2A—N3A111.1 (4)C8B—N2B—N3B112.3 (4)
C9A—N3A—N2A115.4 (4)C9B—N3B—N2B112.8 (4)
C2A—C1A—C6A120.8 (5)C6B—C1B—C2B121.5 (5)
C2A—C1A—H1A119.6C6B—C1B—H1B119.2
C6A—C1A—H1A119.6C2B—C1B—H1B119.2
C1A—C2A—C3A119.7 (5)C1B—C2B—C3B119.3 (5)
C1A—C2A—H2A120.2C1B—C2B—H2B120.3
C3A—C2A—H2A120.2C3B—C2B—H2B120.3
C4A—C3A—C2A120.1 (6)C4B—C3B—C2B120.1 (6)
C4A—C3A—H3A119.9C4B—C3B—H3B119.9
C2A—C3A—H3A119.9C2B—C3B—H3B119.9
C3A—C4A—C5A120.0 (6)C5B—C4B—C3B120.3 (6)
C3A—C4A—H4A120.0C5B—C4B—H4B119.8
C5A—C4A—H4A120.0C3B—C4B—H4B119.8
C4A—C5A—C6A121.0 (5)C4B—C5B—C6B120.6 (5)
C4A—C5A—H5A119.5C4B—C5B—H5B119.7
C6A—C5A—H5A119.5C6B—C5B—H5B119.7
C1A—C6A—C5A118.3 (5)C1B—C6B—C5B118.1 (5)
C1A—C6A—C7A121.6 (5)C1B—C6B—C7B120.4 (5)
C5A—C6A—C7A120.0 (5)C5B—C6B—C7B121.5 (5)
C7A—N1A—C8A120.7 (5)C7B—N1B—C8B119.1 (4)
N2A—C8A—N1A120.0 (5)N2B—C8B—N1B118.9 (5)
N2A—C8A—S1A114.0 (4)N2B—C8B—S1B113.8 (4)
N1A—C8A—S1A125.9 (4)N1B—C8B—S1B127.3 (4)
N3A—C9A—C10A124.8 (5)N3B—C9B—C10B123.0 (5)
N3A—C9A—S1A112.0 (4)N3B—C9B—S1B113.3 (4)
C10A—C9A—S1A123.2 (4)C10B—C9B—S1B123.7 (4)
C15A—C10A—C11A116.5 (5)C15B—C10B—C11B118.4 (4)
C15A—C10A—C9A123.6 (5)C15B—C10B—C9B122.0 (5)
C11A—C10A—C9A119.8 (5)C11B—C10B—C9B119.5 (4)
C12A—C11A—C10A121.4 (5)C12B—C11B—C10B120.0 (5)
C12A—C11A—H11A119.3C12B—C11B—H11B120.0
C10A—C11A—H11A119.3C10B—C11B—H11B120.0
C11A—C12A—C13A120.3 (5)C11B—C12B—C13B120.6 (5)
C11A—C12A—H12A119.9C11B—C12B—H12B119.7
C13A—C12A—H12A119.9C13B—C12B—H12B119.7
O1A—C13A—C14A125.8 (5)O1B—C13B—C14B123.9 (5)
O1A—C13A—C12A115.1 (5)O1B—C13B—C12B115.6 (4)
C14A—C13A—C12A119.1 (5)C14B—C13B—C12B120.5 (5)
C13A—C14A—C15A120.0 (5)C15B—C14B—C13B118.3 (5)
C13A—C14A—H14A120.0C15B—C14B—H14B120.9
C15A—C14A—H14A120.0C13B—C14B—H14B120.9
C14A—C15A—C10A122.6 (5)C10B—C15B—C14B122.3 (5)
C14A—C15A—H15A118.7C10B—C15B—H15B118.9
C10A—C15A—H15A118.7C14B—C15B—H15B118.9
O1A—C16A—H16C109.5O1B—C16B—H16F109.5
O1A—C16A—H16B109.5O1B—C16B—H16E109.5
H16C—C16A—H16B109.5H16F—C16B—H16E109.5
O1A—C16A—H16A109.5O1B—C16B—H16D109.5
H16C—C16A—H16A109.5H16F—C16B—H16D109.5
H16B—C16A—H16A109.5H16E—C16B—H16D109.5
C8A—N2A—N3A—C9A2.6 (7)C8B—N2B—N3B—C9B0.6 (7)
C6A—C1A—C2A—C3A0.4 (8)C6B—C1B—C2B—C3B0.6 (8)
C1A—C2A—C3A—C4A1.8 (8)C1B—C2B—C3B—C4B0.3 (8)
C2A—C3A—C4A—C5A0.8 (8)C2B—C3B—C4B—C5B0.8 (9)
C3A—C4A—C5A—C6A1.5 (8)C3B—C4B—C5B—C6B0.4 (8)
C2A—C1A—C6A—C5A1.8 (8)C2B—C1B—C6B—C5B1.1 (7)
C2A—C1A—C6A—C7A179.1 (5)C2B—C1B—C6B—C7B177.7 (5)
C4A—C5A—C6A—C1A2.7 (8)C4B—C5B—C6B—C1B0.6 (8)
C4A—C5A—C6A—C7A178.1 (5)C4B—C5B—C6B—C7B178.2 (4)
N1A—C7A—C6A—C1A7.9 (8)N1B—C7B—C6B—C1B169.4 (5)
N1A—C7A—C6A—C5A173.0 (5)N1B—C7B—C6B—C5B9.3 (8)
C6A—C7A—N1A—C8A180.0 (4)C6B—C7B—N1B—C8B177.8 (4)
N3A—N2A—C8A—N1A180.0 (4)N3B—N2B—C8B—N1B179.9 (4)
N3A—N2A—C8A—S1A3.3 (6)N3B—N2B—C8B—S1B1.3 (6)
C7A—N1A—C8A—N2A156.9 (5)C7B—N1B—C8B—N2B152.7 (5)
C7A—N1A—C8A—S1A26.9 (7)C7B—N1B—C8B—S1B28.6 (7)
C9A—S1A—C8A—N2A2.5 (4)C9B—S1B—C8B—N2B1.2 (5)
C9A—S1A—C8A—N1A178.9 (5)C9B—S1B—C8B—N1B179.9 (5)
N2A—N3A—C9A—C10A177.4 (4)N2B—N3B—C9B—C10B179.1 (4)
N2A—N3A—C9A—S1A0.6 (6)N2B—N3B—C9B—S1B0.3 (6)
C8A—S1A—C9A—N3A1.0 (4)C8B—S1B—C9B—N3B0.8 (4)
C8A—S1A—C9A—C10A179.1 (4)C8B—S1B—C9B—C10B179.6 (4)
N3A—C9A—C10A—C15A166.2 (5)N3B—C9B—C10B—C15B161.7 (5)
S1A—C9A—C10A—C15A15.9 (7)S1B—C9B—C10B—C15B17.0 (7)
N3A—C9A—C10A—C11A11.0 (8)N3B—C9B—C10B—C11B17.8 (7)
S1A—C9A—C10A—C11A166.9 (4)S1B—C9B—C10B—C11B163.5 (4)
C15A—C10A—C11A—C12A1.1 (7)C15B—C10B—C11B—C12B0.4 (7)
C9A—C10A—C11A—C12A178.5 (4)C9B—C10B—C11B—C12B179.1 (4)
C10A—C11A—C12A—C13A0.4 (7)C10B—C11B—C12B—C13B1.1 (7)
C16A—O1A—C13A—C14A4.4 (8)C16B—O1B—C13B—C14B1.5 (7)
C16A—O1A—C13A—C12A175.6 (5)C16B—O1B—C13B—C12B179.3 (5)
C11A—C12A—C13A—O1A179.8 (4)C11B—C12B—C13B—O1B179.7 (4)
C11A—C12A—C13A—C14A0.2 (8)C11B—C12B—C13B—C14B1.1 (8)
O1A—C13A—C14A—C15A179.2 (5)O1B—C13B—C14B—C15B179.5 (4)
C12A—C13A—C14A—C15A0.8 (8)C12B—C13B—C14B—C15B0.4 (7)
C13A—C14A—C15A—C10A1.7 (8)C11B—C10B—C15B—C14B0.4 (7)
C11A—C10A—C15A—C14A1.8 (7)C9B—C10B—C15B—C14B179.9 (4)
C9A—C10A—C15A—C14A179.0 (5)C13B—C14B—C15B—C10B0.4 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C7A—H7A···S1A0.932.733.121 (5)106
C7B—H7B···S1B0.932.723.124 (5)107
C16A—H16B···N3Ai0.962.613.547 (7)164
Symmetry code: (i) x3/2, y1/2, z1/2.
 

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