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In the title compound, C17H17N3O3S, key bond lengths are N—N 1.408 (2) and N—S 1.7023 (15) Å. The relative orientation of the two ring systems is defined by the torsion angles between them, namely C—N—N—S 94.99 (15), N—N—S—C 123.90 (12) and N—S—C—C 107.86 (15)°. The mol­ecules are linked in inversion-symmetric pairs by classical hydrogen bonds N—H...O=C. All four CH2 groups of the non-aromatic ring are disordered over two positions, corresponding to two alternative conformations.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802018731/bt6203sup1.cif
Contains datablocks 3, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802018731/bt62033sup2.hkl
Contains datablock 3

CCDC reference: 178311

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.034
  • wR factor = 0.089
  • Data-to-parameter ratio = 11.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
PLAT_371 Alert C Long C(sp2)-C(sp1) Bond C3 - C9 = 1.43 Ang.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check

Computing details top

Data collection: XSCANS (Fait, 1991); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1994); software used to prepare material for publication: SHELXL97.

N-(3-Cyano-2-oxo-5,6,7,8-tetrahydroquinoline-1(2H)-yl)- 4-methylbenzenesulfonamide top
Crystal data top
C17H17N3O3SF(000) = 720
Mr = 343.40Dx = 1.408 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 11.3275 (12) ÅCell parameters from 73 reflections
b = 12.0995 (10) Åθ = 4.5–12.5°
c = 11.8282 (10) ŵ = 0.22 mm1
β = 92.377 (9)°T = 173 K
V = 1619.7 (3) Å3Prism, colourless
Z = 40.45 × 0.40 × 0.40 mm
Data collection top
Siemens P4
diffractometer
Rint = 0.015
Radiation source: fine-focus sealed tubeθmax = 25.0°, θmin = 3.1°
Graphite monochromatorh = 013
ω–scansk = 143
3893 measured reflectionsl = 1414
2846 independent reflections3 standard reflections every 247 reflections
2195 reflections with I > 2σ(I) 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)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.089H atoms treated by a mixture of independent and constrained refinement
S = 1.01 w = 1/[σ2(Fo2) + (0.0528P)2]
where P = (Fo2 + 2Fc2)/3
2846 reflections(Δ/σ)max < 0.001
259 parametersΔρmax = 0.22 e Å3
137 restraintsΔρmin = 0.32 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.

Final RES file:

TITL ΠGJΔATARAMSY in P2(1)/n CELL 0.71073 11.3275 12.0995 11.8282 90.00 92.377 90.00 ZERR 4.00 0.0012 0.0010 0.0010 0.00 0.009 0.00 SYMM. 5-X,. 5+Y,. 5-Z SFAC C H N O S UNIT 68 68 12 12 4 TEMP -100 SIZE 0.45 0.4 0.4 L·S. 10 ACTA CONF FMAP 2 PLAN 10 EQIV $1 1 - x,1 - y,1 - z HTAB N2 O1_$1 W GH T 0.052800 FVAR 0.56345 0.61107 S 5 0.666507 0.476957 0.295948 11.00000 0.04640 0.03407 = 0.02414 0.00109 0.00530 0.00737 O1 4 0.578974 0.622255 0.524298 11.00000 0.03696 0.02863 = 0.02463 0.00264 - 0.00147 0.00073 O2 4 0.654520 0.422102 0.189813 11.00000 0.09271 0.05824 = 0.02601 - 0.00899 0.00235 0.02672 O3 4 0.748225 0.567168 0.307648 11.00000 0.03831 0.04164 = 0.05066 0.01623 0.01046 0.00025 N1 3 0.529045 0.644040 0.336252 11.00000 0.03101 0.02284 = 0.02521 0.00105 - 0.00065 - 0.00232 N2 3 0.530572 0.528514 0.322388 11.00000 0.03850 0.02122 = 0.02657 0.00095 0.00144 - 0.00305 H0 2 0.499316 0.495869 0.374022 11.00000 0.03740 N3 3 0.618596 0.895188 0.640157 11.00000 0.08221 0.03970 = 0.04324 - 0.01026 - 0.01951 0.00858 C2 1 0.559723 0.685361 0.443911 11.00000 0.02396 0.02788 = 0.02447 0.00023 - 0.00004 0.00149 C3 1 0.565928 0.803823 0.448019 11.00000 0.02984 0.02570 = 0.03038 - 0.00224 - 0.00383 0.00243 C4 1 0.541852 0.866890 0.354032 11.00000 0.03346 0.02302 = 0.04129 0.00106 - 0.00358 0.00045 AFIX 43 H4 2 0.550107 0.944868 0.359413 11.00000 - 1.20000 AFIX 0 SIMU 0.02 0.04 1 C4A > C8' SIMU C4A > C8' SAME C4A C5' C6' C7' C8' C8A C4A 1 0.505365 0.820140 0.249950 11.00000 0.02774 0.02788 = 0.03000 0.00567 - 0.00059 0.00047 PART 1 C5 1 0.474130 0.898269 0.154957 21.00000 0.03716 0.04065 = 0.03419 - 0.00170 - 0.00398 - 0.00011 AFIX 23 H5A 2 0.537243 0.954436 0.149883 21.00000 - 1.20000 H5B 2 0.399819 0.937122 0.171243 21.00000 - 1.20000 AFIX 0 C6 1 0.458720 0.838015 0.041339 21.00000 0.03461 0.04022 = 0.02976 0.01118 0.00021 0.00445 AFIX 23 H6A 2 0.418549 0.887008 - 0.015177 21.00000 - 1.20000 H6B 2 0.537010 0.817923 0.013283 21.00000 - 1.20000 AFIX 0 C7 1 0.385725 0.734650 0.057152 21.00000 0.03865 0.03665 = 0.02540 - 0.00054 - 0.00538 0.00055 AFIX 23 H7A 2 0.367975 0.700004 - 0.017451 21.00000 - 1.20000 H7B 2 0.309797 0.754963 0.090129 21.00000 - 1.20000 AFIX 0 C8 1 0.450879 0.651294 0.134943 21.00000 0.05173 0.03054 = 0.02072 - 0.00514 - 0.00852 - 0.00610 AFIX 23 H8A 2 0.396127 0.591222 0.154785 21.00000 - 1.20000 H8B 2 0.517127 0.618079 0.094763 21.00000 - 1.20000 AFIX 0 PART 0 C8A 1 0.498148 0.707421 0.241928 11.00000 0.02667 0.03102 = 0.02543 0.00346 - 0.00190 - 0.00338 PART 2 C5' 1 0.468113 0.889510 0.144379 - 21.00000 0.03788 0.02425 = 0.03207 0.02099 - 0.00287 0.00483 AFIX 23 H5A' 2 0.425741 0.956461 0.168604 - 21.00000 - 1.20000 H5B' 2 0.539696 0.913658 0.105944 - 21.00000 - 1.20000 AFIX 0 C6' 1 0.388867 0.824552 0.061475 - 21.00000 0.04133 0.04339 = 0.03202 0.00552 - 0.00842 0.00335 AFIX 23 H6A' 2 0.311698 0.811198 0.095378 - 21.00000 - 1.20000 H6B' 2 0.374537 0.868647 - 0.008252 - 21.00000 - 1.20000 AFIX 0 C7' 1 0.443441 0.715585 0.031504 - 21.00000 0.04498 0.04680 = 0.03090 - 0.00702 - 0.00767 0.00906 AFIX 23 H7A' 2 0.520999 0.728082 - 0.001950 - 21.00000 - 1.20000 H7B' 2 0.391707 0.676439 - 0.024878 - 21.00000 - 1.20000 AFIX 0 C8' 1 0.459450 0.645095 0.139724 - 21.00000 0.03185 0.04898 = 0.03832 0.02124 - 0.00546 - 0.00262 AFIX 23 H8A' 2 0.383473 0.608328 0.154194 - 21.00000 - 1.20000 H8B' 2 0.518249 0.586525 0.126237 - 21.00000 - 1.20000 AFIX 0 PART 0 C9 1 0.596177 0.852997 0.555398 11.00000 0.04524 0.02522 = 0.04055 0.00000 - 0.00931 0.00564 C11 1 0.696145 0.377505 0.401769 11.00000 0.03226 0.02524 = 0.02988 - 0.00050 0.00335 0.00370 C12 1 0.693660 0.265707 0.374353 11.00000 0.04229 0.03284 = 0.03601 - 0.00874 0.00261 0.00357 AFIX 43 H12 2 0.670771 0.242125 0.300033 11.00000 - 1.20000 AFIX 0 C13 1 0.725013 0.189943 0.457018 11.00000 0.04218 0.02263 = 0.05694 - 0.00407 0.00798 0.00215 AFIX 43 H13 2 0.723191 0.113481 0.438780 11.00000 - 1.20000 AFIX 0 C14 1 0.759333 0.221960 0.566597 11.00000 0.03080 0.03152 = 0.04371 0.00717 0.00869 0.00478 C15 1 0.759626 0.334225 0.591864 11.00000 0.03390 0.03364 = 0.03120 - 0.00007 0.00183 0.00454 AFIX 43 H15 2 0.781209 0.357704 0.666528 11.00000 - 1.20000 AFIX 0 C16 1 0.729229 0.412092 0.510739 11.00000 0.03454 0.02530 = 0.03268 - 0.00191 0.00136 0.00451 AFIX 43 H16 2 0.730843 0.488549 0.529009 11.00000 - 1.20000 AFIX 0 C17 1 0.801025 0.138859 0.654236 11.00000 0.05206 0.03810 = 0.05982 0.01658 0.00882 0.01004 AFIX 137 H17A 2 0.882905 0.118037 0.640975 11.00000 - 1.20000 H17B 2 0.750653 0.073058 0.648947 11.00000 - 1.20000 H17C 2 0.796648 0.171405 0.729816 11.00000 - 1.20000

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
S0.66651 (4)0.47696 (4)0.29595 (4)0.03476 (15)
O10.57897 (10)0.62225 (10)0.52430 (9)0.0301 (3)
O20.65452 (14)0.42210 (13)0.18981 (10)0.0590 (5)
O30.74822 (11)0.56717 (11)0.30765 (11)0.0433 (3)
N10.52904 (12)0.64404 (11)0.33625 (11)0.0264 (3)
N20.53057 (13)0.52851 (12)0.32239 (12)0.0288 (3)
H00.4993 (16)0.4959 (15)0.3740 (16)0.037 (6)*
N30.61860 (18)0.89519 (15)0.64016 (15)0.0557 (5)
C20.55972 (14)0.68536 (14)0.44391 (13)0.0255 (4)
C30.56593 (14)0.80382 (14)0.44802 (14)0.0288 (4)
C40.54185 (15)0.86689 (15)0.35403 (15)0.0327 (4)
H40.55010.94490.35940.039*
C4A0.50536 (14)0.82014 (15)0.24995 (14)0.0286 (4)
C50.4741 (13)0.8983 (7)0.1550 (7)0.037 (2)0.611 (7)
H5A0.53720.95440.14990.045*0.611 (7)
H5B0.39980.93710.17120.045*0.611 (7)
C60.4587 (4)0.8380 (3)0.0413 (3)0.0349 (10)0.611 (7)
H6A0.41850.88700.01520.042*0.611 (7)
H6B0.53700.81790.01330.042*0.611 (7)
C70.3857 (4)0.7346 (4)0.0572 (3)0.0338 (10)0.611 (7)
H7A0.36800.70000.01750.041*0.611 (7)
H7B0.30980.75500.09010.041*0.611 (7)
C80.4509 (12)0.6513 (6)0.1349 (6)0.035 (2)0.611 (7)
H8A0.39610.59120.15480.042*0.611 (7)
H8B0.51710.61810.09480.042*0.611 (7)
C8A0.49815 (14)0.70742 (15)0.24193 (14)0.0278 (4)
C5'0.4681 (19)0.8895 (9)0.1444 (10)0.032 (3)0.389 (7)
H5A'0.42570.95650.16860.038*0.389 (7)
H5B'0.53970.91370.10590.038*0.389 (7)
C6'0.3889 (7)0.8246 (5)0.0615 (5)0.0392 (18)0.389 (7)
H6A'0.31170.81120.09540.047*0.389 (7)
H6B'0.37450.86860.00830.047*0.389 (7)
C7'0.4434 (7)0.7156 (5)0.0315 (5)0.0412 (17)0.389 (7)
H7A'0.52100.72810.00200.049*0.389 (7)
H7B'0.39170.67640.02490.049*0.389 (7)
C8'0.4594 (19)0.6451 (10)0.1397 (10)0.040 (4)0.389 (7)
H8A'0.38350.60830.15420.048*0.389 (7)
H8B'0.51820.58650.12620.048*0.389 (7)
C90.59618 (17)0.85300 (15)0.55540 (16)0.0373 (5)
C110.69615 (15)0.37750 (14)0.40177 (14)0.0291 (4)
C120.69366 (16)0.26571 (16)0.37435 (16)0.0370 (4)
H120.67080.24210.30000.044*
C130.72501 (16)0.18994 (16)0.45702 (17)0.0404 (5)
H130.72320.11350.43880.049*
C140.75933 (15)0.22196 (15)0.56660 (16)0.0351 (4)
C150.75963 (15)0.33423 (15)0.59186 (15)0.0329 (4)
H150.78120.35770.66650.039*
C160.72923 (15)0.41209 (15)0.51074 (14)0.0308 (4)
H160.73080.48850.52900.037*
C170.80103 (18)0.13886 (17)0.65424 (18)0.0498 (5)
H17A0.88290.11800.64100.060*
H17B0.75070.07310.64890.060*
H17C0.79660.17140.72980.060*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S0.0464 (3)0.0341 (3)0.0241 (2)0.0074 (2)0.00530 (18)0.0011 (2)
O10.0370 (7)0.0286 (7)0.0246 (6)0.0007 (6)0.0015 (5)0.0026 (5)
O20.0927 (12)0.0582 (10)0.0260 (7)0.0267 (9)0.0023 (7)0.0090 (7)
O30.0383 (7)0.0416 (8)0.0507 (8)0.0003 (6)0.0105 (6)0.0162 (7)
N10.0310 (8)0.0228 (8)0.0252 (7)0.0023 (6)0.0006 (6)0.0011 (6)
N20.0385 (9)0.0212 (8)0.0266 (8)0.0030 (7)0.0014 (6)0.0009 (6)
N30.0822 (14)0.0397 (10)0.0432 (10)0.0086 (10)0.0195 (9)0.0103 (9)
C20.0240 (8)0.0279 (9)0.0245 (9)0.0015 (7)0.0000 (6)0.0002 (8)
C30.0298 (9)0.0257 (9)0.0304 (9)0.0024 (8)0.0038 (7)0.0022 (8)
C40.0335 (10)0.0230 (9)0.0413 (10)0.0004 (8)0.0036 (8)0.0011 (8)
C4A0.0277 (9)0.0279 (10)0.0300 (9)0.0005 (8)0.0006 (7)0.0057 (8)
C50.037 (4)0.041 (4)0.034 (4)0.000 (3)0.004 (3)0.002 (3)
C60.035 (2)0.040 (2)0.0298 (18)0.0045 (17)0.0002 (15)0.0112 (15)
C70.039 (2)0.037 (2)0.0254 (18)0.0005 (19)0.0054 (16)0.0005 (15)
C80.052 (5)0.031 (4)0.021 (4)0.006 (3)0.009 (3)0.005 (3)
C8A0.0267 (9)0.0310 (10)0.0254 (9)0.0034 (8)0.0019 (7)0.0035 (7)
C5'0.038 (6)0.024 (5)0.032 (6)0.005 (5)0.003 (4)0.021 (4)
C6'0.041 (4)0.043 (4)0.032 (3)0.003 (3)0.008 (3)0.006 (3)
C7'0.045 (4)0.047 (4)0.031 (3)0.009 (3)0.008 (3)0.007 (3)
C8'0.032 (6)0.049 (7)0.038 (7)0.003 (5)0.005 (5)0.021 (6)
C90.0452 (11)0.0252 (10)0.0405 (11)0.0056 (8)0.0093 (9)0.0000 (9)
C110.0323 (9)0.0252 (9)0.0299 (9)0.0037 (8)0.0034 (7)0.0005 (7)
C120.0423 (11)0.0328 (11)0.0360 (10)0.0036 (9)0.0026 (8)0.0087 (9)
C130.0422 (11)0.0226 (10)0.0569 (13)0.0022 (9)0.0080 (9)0.0041 (9)
C140.0308 (10)0.0315 (10)0.0437 (11)0.0048 (8)0.0087 (8)0.0072 (9)
C150.0339 (10)0.0336 (10)0.0312 (9)0.0045 (8)0.0018 (7)0.0001 (8)
C160.0345 (9)0.0253 (10)0.0327 (9)0.0045 (8)0.0014 (7)0.0019 (8)
C170.0521 (13)0.0381 (12)0.0598 (13)0.0100 (10)0.0088 (10)0.0166 (10)
Geometric parameters (Å, º) top
S—O21.4215 (13)C14—C151.391 (3)
S—O31.4341 (14)C14—C171.506 (2)
S—N21.7023 (15)C15—C161.378 (2)
S—C111.7586 (17)N2—H00.820 (18)
O1—C21.2318 (19)C4—H40.9500
N1—C8A1.387 (2)C5—H5A0.9900
N1—C21.398 (2)C5—H5B0.9900
N1—N21.408 (2)C6—H6A0.9900
N3—C91.144 (2)C6—H6B0.9900
C2—C31.436 (2)C7—H7A0.9900
C3—C41.367 (2)C7—H7B0.9900
C3—C91.431 (2)C8—H8A0.9900
C4—C4A1.401 (2)C8—H8B0.9900
C4A—C8A1.369 (3)C5'—H5A'0.9900
C4A—C51.499 (7)C5'—H5B'0.9900
C4A—C5'1.549 (9)C6'—H6A'0.9900
C5—C61.533 (8)C6'—H6B'0.9900
C6—C71.515 (6)C7'—H7A'0.9900
C7—C81.534 (8)C7'—H7B'0.9900
C8—C8A1.514 (6)C8'—H8A'0.9900
C8A—C8'1.476 (11)C8'—H8B'0.9900
C5'—C6'1.521 (12)C12—H120.9500
C6'—C7'1.505 (9)C13—H130.9500
C7'—C8'1.543 (11)C15—H150.9500
C11—C121.391 (2)C16—H160.9500
C11—C161.392 (2)C17—H17A0.9800
C12—C131.376 (3)C17—H17B0.9800
C13—C141.393 (3)C17—H17C0.9800
O2—S—O3118.57 (9)C4A—C5—H5B109.2
O2—S—N2106.22 (8)C6—C5—H5B109.2
O3—S—N2106.77 (8)H5A—C5—H5B107.9
O2—S—C11108.51 (9)C7—C6—H6A109.9
O3—S—C11110.41 (8)C5—C6—H6A109.9
N2—S—C11105.51 (8)C7—C6—H6B109.9
C8A—N1—C2125.44 (14)C5—C6—H6B109.9
C8A—N1—N2117.35 (13)H6A—C6—H6B108.3
C2—N1—N2117.21 (13)C6—C7—H7A109.3
N1—N2—S113.63 (11)C8—C7—H7A109.3
O1—C2—N1120.70 (15)C6—C7—H7B109.3
O1—C2—C3125.86 (15)C8—C7—H7B109.3
N1—C2—C3113.43 (14)H7A—C7—H7B108.0
C4—C3—C9121.48 (16)C8A—C8—H8A109.5
C4—C3—C2121.47 (16)C7—C8—H8A109.5
C9—C3—C2117.04 (15)C8A—C8—H8B109.5
C3—C4—C4A122.06 (17)C7—C8—H8B109.5
C8A—C4A—C4118.52 (16)H8A—C8—H8B108.1
C8A—C4A—C5124.4 (3)C6'—C5'—H5A'109.2
C4—C4A—C5117.1 (3)C4A—C5'—H5A'109.2
C8A—C4A—C5'118.1 (5)C6'—C5'—H5B'109.2
C4—C4A—C5'123.4 (5)C4A—C5'—H5B'109.2
C4A—C5—C6111.8 (6)H5A'—C5'—H5B'107.9
C7—C6—C5109.1 (6)C7'—C6'—H6A'109.3
C6—C7—C8111.4 (5)C5'—C6'—H6A'109.3
C8A—C8—C7110.6 (5)C7'—C6'—H6B'109.3
C4A—C8A—N1118.86 (15)C5'—C6'—H6B'109.3
C4A—C8A—C8'125.5 (5)H6A'—C6'—H6B'108.0
N1—C8A—C8'115.7 (5)C6'—C7'—H7A'109.9
C4A—C8A—C8121.5 (3)C8'—C7'—H7A'109.9
N1—C8A—C8119.5 (3)C6'—C7'—H7B'109.9
C6'—C5'—C4A111.9 (7)C8'—C7'—H7B'109.9
C7'—C6'—C5'111.6 (8)H7A'—C7'—H7B'108.3
C6'—C7'—C8'108.9 (8)C8A—C8'—H8A'108.6
C8A—C8'—C7'114.7 (8)C7'—C8'—H8A'108.6
N3—C9—C3177.9 (2)C8A—C8'—H8B'108.6
C12—C11—C16120.69 (16)C7'—C8'—H8B'108.6
C12—C11—S119.87 (14)H8A'—C8'—H8B'107.6
C16—C11—S119.31 (14)C13—C12—H12120.7
C13—C12—C11118.69 (17)C11—C12—H12120.7
C12—C13—C14122.00 (17)C12—C13—H13119.0
C15—C14—C13118.02 (17)C14—C13—H13119.0
C15—C14—C17120.42 (18)C16—C15—H15119.3
C13—C14—C17121.49 (18)C14—C15—H15119.3
C16—C15—C14121.31 (17)C15—C16—H16120.4
C15—C16—C11119.28 (17)C11—C16—H16120.4
N1—N2—H0112.6 (13)C14—C17—H17A109.5
S—N2—H0112.5 (13)C14—C17—H17B109.5
C3—C4—H4119.0H17A—C17—H17B109.5
C4A—C4—H4119.0C14—C17—H17C109.5
C4A—C5—H5A109.2H17A—C17—H17C109.5
C6—C5—H5A109.2H17B—C17—H17C109.5
C8A—N1—N2—S94.99 (15)N2—N1—C8A—C4A174.56 (15)
C2—N1—N2—S84.54 (15)C2—N1—C8A—C8'175.0 (10)
O2—S—N2—N1121.02 (12)N2—N1—C8A—C8'5.5 (10)
O3—S—N2—N16.41 (13)C2—N1—C8A—C8171.7 (6)
C11—S—N2—N1123.90 (12)N2—N1—C8A—C88.9 (7)
C8A—N1—C2—O1175.57 (15)C7—C8—C8A—C4A15.0 (11)
N2—N1—C2—O15.0 (2)C7—C8—C8A—N1161.5 (5)
C8A—N1—C2—C34.7 (2)C7—C8—C8A—C8'160 (15)
N2—N1—C2—C3174.82 (14)C8A—C4A—C5'—C6'20.4 (17)
O1—C2—C3—C4179.40 (16)C4—C4A—C5'—C6'157.2 (8)
N1—C2—C3—C40.8 (2)C5—C4A—C5'—C6'166 (14)
O1—C2—C3—C90.6 (3)C4A—C5'—C6'—C7'52.7 (16)
N1—C2—C3—C9179.66 (14)C5'—C6'—C7'—C8'61.9 (13)
C9—C3—C4—C4A176.16 (17)C4A—C8A—C8'—C7'9 (2)
C2—C3—C4—C4A2.6 (3)N1—C8A—C8'—C7'171.3 (10)
C3—C4—C4A—C8A2.5 (3)C8—C8A—C8'—C7'45 (13)
C3—C4—C4A—C5176.2 (7)C6'—C7'—C8'—C8A39.3 (17)
C3—C4—C4A—C5'175.1 (10)O2—S—C11—C125.63 (18)
C8A—C4A—C5—C612.2 (13)O3—S—C11—C12137.13 (15)
C4—C4A—C5—C6169.2 (6)N2—S—C11—C12107.86 (15)
C5'—C4A—C5—C619 (12)O2—S—C11—C16170.30 (14)
C4A—C5—C6—C744.9 (11)O3—S—C11—C1638.80 (16)
C5—C6—C7—C865.3 (8)N2—S—C11—C1676.20 (15)
C6—C7—C8—C8A49.1 (10)C16—C11—C12—C130.2 (3)
C4—C4A—C8A—N11.1 (3)S—C11—C12—C13175.63 (13)
C5—C4A—C8A—N1179.7 (7)C11—C12—C13—C140.2 (3)
C5'—C4A—C8A—N1178.8 (9)C12—C13—C14—C151.0 (3)
C4—C4A—C8A—C8'178.9 (11)C12—C13—C14—C17175.96 (17)
C5—C4A—C8A—C8'0.3 (13)C13—C14—C15—C161.3 (3)
C5'—C4A—C8A—C8'1.1 (15)C17—C14—C15—C16175.68 (16)
C4—C4A—C8A—C8175.4 (6)C14—C15—C16—C110.8 (3)
C5—C4A—C8A—C83.2 (10)C12—C11—C16—C150.1 (3)
C5'—C4A—C8A—C82.3 (12)S—C11—C16—C15175.96 (13)
C2—N1—C8A—C4A4.9 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H0···O1i0.820 (18)2.089 (19)2.8884 (19)164.8 (18)
Symmetry code: (i) x+1, y+1, z+1.
 

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