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A mixture of two diastereomers with the configurations (3aS,7aS,1′R) and (3aR,7aR,1′R) forms co-crystals in which there is one unique molecule in the asymmetric unit, but the molecule displays disorder which is a result of the presence of the two diastereomers at the same crystallographic site. Theoretical calculations carried out by the DFT method with the 6-311++G(2df,p) basis set allowed for the estimation of the energy difference between the two diastereomers both in the isolated and the solid state, while the natural bond orbital (NBO), Mulliken, natural population (NPA) and CHelpG analyses helped to establish the electronic structure of the thazolidin-2-imine fragment.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768110040760/zb5015sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768110040760/zb5015Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768110040760/zb5015sup3.pdf
List of structures forming solid solution of two diastereomers

CCDC reference: 810886

Computing details top

Program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).

(I) top
Crystal data top
C15H21N2S·ClDx = 1.282 Mg m3
Mr = 296.85Cu Kα radiation, λ = 1.54178 Å
Trigonal, P3121Cell parameters from 9645 reflections
Hall symbol: P 31 2"θ = 5.8–75.3°
a = 9.0538 (1) ŵ = 3.36 mm1
c = 32.4921 (4) ÅT = 130 K
V = 2306.59 (5) Å3Trigonal pyramid, colourless
Z = 60.4 × 0.2 × 0.1 mm
F(000) = 948
Data collection top
SuperNova,detector: Atlas
diffractometer
3132 independent reflections
Radiation source: Nova (Cu) X-ray Source3105 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.024
Detector resolution: mirror pixels mm-1θmax = 75.3°, θmin = 5.8°
ω scansh = 1111
Absorption correction: multi-scan
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.36d (release 24-03-2009 CrysAlis171 .NET) (compiled Mar 24 2009,17:36:51) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
k = 910
Tmin = 0.295, Tmax = 0.715l = 4040
10612 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.028H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.072 w = 1/[σ2(Fo2) + (0.0409P)2 + 0.5904P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max = 0.001
3132 reflectionsΔρmax = 0.36 e Å3
282 parametersΔρmin = 0.37 e Å3
0 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.009 (13)
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*/UeqOcc. (<1)
Cl10.18705 (5)0.61875 (6)0.365839 (15)0.04582 (14)
S10.86918 (5)0.72979 (5)0.365975 (12)0.03085 (10)
C10.6905 (2)0.7512 (2)0.37496 (5)0.0322 (3)
N10.72234 (18)0.8868 (2)0.39772 (5)0.0391 (3)
N20.5426 (2)0.6371 (2)0.36000 (5)0.0402 (4)
H1N0.442 (3)0.645 (3)0.3612 (7)0.060 (7)*
H2N0.542 (3)0.555 (3)0.3450 (8)0.061 (7)*
C2A0.9111 (11)1.0027 (12)0.4056 (2)0.0264 (14)0.54
H2A0.95591.08110.38210.032*0.54
C3A0.9661 (5)1.1116 (5)0.44392 (12)0.0329 (7)0.54
H3A0.93851.03990.46810.040*0.54
H3B0.90691.17580.44580.040*0.54
C4A1.1633 (18)1.237 (2)0.4416 (4)0.035 (2)0.54
H4A1.18901.31910.41980.042*0.54
H4B1.20391.29770.46740.042*0.54
C5A1.2543 (14)1.1314 (14)0.4328 (3)0.0408 (16)0.54
H5A1.37341.21140.42720.049*0.54
H5B1.25011.07090.45780.049*0.54
C6A1.1853 (14)1.0021 (18)0.3978 (3)0.0382 (17)0.54
H6A1.23690.93060.39840.046*0.54
H6B1.21061.06030.37140.046*0.54
C7A0.9925 (5)0.8941 (5)0.40395 (13)0.0320 (8)0.54
H7A0.97340.83740.43070.038*0.54
C8A0.576 (2)0.919 (2)0.4105 (5)0.029 (3)0.54
H8A0.46710.82820.39960.035*0.54
C9A0.6119 (17)1.092 (2)0.3927 (5)0.036 (2)0.54
H9A0.70421.18290.40760.043*0.54
H9B0.51181.10240.39530.043*0.54
H9C0.64251.09870.36420.043*0.54
C10A0.5687 (13)0.9192 (11)0.45784 (15)0.041 (2)0.54
C11A0.5368 (10)0.7732 (8)0.47925 (17)0.0441 (14)0.54
H11A0.52880.68010.46510.053*0.54
C12A0.5169 (8)0.7664 (6)0.52175 (17)0.0521 (15)0.54
H12A0.49560.66880.53610.063*0.54
C13A0.5289 (8)0.9056 (7)0.54284 (15)0.0460 (15)0.54
H13A0.51560.90110.57130.055*0.54
C14A0.5608 (13)1.0516 (7)0.5214 (2)0.0453 (15)0.54
H14A0.56881.14470.53550.054*0.54
C15A0.5807 (15)1.0584 (9)0.4789 (2)0.0401 (17)0.54
H15A0.60201.15600.46460.048*0.54
C2B0.8837 (14)0.9729 (14)0.4150 (3)0.0282 (17)0.46
H2B0.87610.91460.44100.034*0.46
C3B0.9786 (6)1.1656 (6)0.42505 (17)0.0395 (10)0.46
H3C0.99621.23180.40020.047*0.46
H3D0.91331.19180.44440.047*0.46
C4B1.143 (2)1.205 (3)0.4431 (5)0.046 (4)0.46
H4C1.20461.32640.44910.055*0.46
H4D1.11911.14620.46930.055*0.46
C5B1.258 (2)1.1667 (18)0.4206 (4)0.054 (3)0.46
H5C1.35451.18800.43790.065*0.46
H5D1.30121.23820.39640.065*0.46
C6B1.160 (2)0.980 (2)0.4083 (4)0.053 (3)0.46
H6C1.22980.95470.39030.064*0.46
H6D1.13270.90920.43260.064*0.46
C7B1.0046 (6)0.9437 (6)0.38725 (16)0.0330 (9)0.46
H7B1.03711.02430.36430.040*0.46
C8B0.604 (3)0.940 (3)0.4072 (6)0.029 (3)0.46
H8B0.49930.85620.39320.035*0.46
C9B0.645 (2)1.104 (3)0.3870 (5)0.0289 (18)0.46
H9D0.74401.19580.39960.035*0.46
H9E0.55001.12310.39000.035*0.46
H9F0.66631.09850.35830.035*0.46
C10B0.5569 (13)0.9084 (12)0.45312 (19)0.0284 (17)0.46
C11B0.5026 (10)0.7447 (10)0.46767 (18)0.0478 (18)0.46
H11B0.48460.65830.44940.057*0.46
C12B0.4750 (10)0.7103 (8)0.50953 (19)0.067 (3)0.46
H12B0.43870.60080.51930.080*0.46
C13B0.5018 (10)0.8395 (10)0.53686 (17)0.062 (3)0.46
H13B0.48340.81650.56490.074*0.46
C14B0.5562 (14)1.0032 (9)0.5223 (3)0.056 (2)0.46
H14B0.57411.08970.54060.067*0.46
C15B0.5837 (16)1.0376 (10)0.4804 (3)0.042 (2)0.46
H15B0.62011.14710.47070.051*0.46
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cl10.0275 (2)0.0487 (3)0.0601 (3)0.01823 (19)0.01038 (17)0.0305 (2)
S10.02742 (19)0.0300 (2)0.03689 (18)0.01566 (16)0.00421 (15)0.01097 (16)
C10.0297 (8)0.0308 (9)0.0355 (7)0.0148 (7)0.0025 (6)0.0109 (6)
N10.0250 (7)0.0383 (8)0.0521 (8)0.0145 (6)0.0049 (6)0.0240 (7)
N20.0291 (8)0.0383 (8)0.0542 (9)0.0175 (7)0.0076 (6)0.0244 (7)
C2A0.011 (3)0.029 (3)0.030 (3)0.003 (2)0.002 (2)0.004 (2)
C3A0.0302 (17)0.034 (2)0.0372 (18)0.0180 (16)0.0054 (15)0.0134 (15)
C4A0.017 (2)0.023 (6)0.063 (4)0.008 (4)0.011 (2)0.022 (2)
C5A0.024 (2)0.041 (4)0.060 (4)0.019 (3)0.015 (3)0.022 (3)
C6A0.016 (3)0.040 (3)0.057 (4)0.012 (2)0.006 (3)0.027 (3)
C7A0.0296 (18)0.029 (2)0.039 (2)0.0162 (16)0.0039 (16)0.0103 (15)
C8A0.014 (5)0.026 (4)0.048 (4)0.010 (4)0.006 (3)0.009 (3)
C9A0.023 (5)0.047 (4)0.033 (4)0.015 (4)0.006 (3)0.010 (3)
C10A0.021 (3)0.054 (5)0.044 (3)0.016 (3)0.004 (3)0.009 (3)
C11A0.044 (4)0.045 (3)0.050 (3)0.028 (3)0.002 (2)0.004 (2)
C12A0.043 (4)0.067 (4)0.054 (3)0.032 (3)0.010 (3)0.014 (3)
C13A0.033 (3)0.065 (4)0.044 (2)0.027 (3)0.0030 (19)0.006 (2)
C14A0.040 (3)0.063 (3)0.041 (3)0.031 (3)0.008 (2)0.015 (2)
C15A0.038 (4)0.062 (4)0.032 (3)0.034 (4)0.005 (3)0.012 (3)
C2B0.021 (4)0.022 (4)0.039 (4)0.008 (3)0.011 (3)0.002 (3)
C3B0.032 (2)0.034 (3)0.051 (3)0.016 (2)0.008 (2)0.021 (2)
C4B0.040 (7)0.024 (7)0.059 (5)0.004 (5)0.014 (3)0.021 (3)
C5B0.040 (3)0.045 (6)0.081 (8)0.025 (4)0.020 (5)0.026 (5)
C6B0.035 (5)0.052 (6)0.080 (8)0.028 (5)0.001 (5)0.024 (5)
C7B0.030 (2)0.029 (2)0.040 (2)0.0149 (19)0.000 (2)0.0090 (18)
C8B0.012 (6)0.029 (5)0.032 (4)0.001 (4)0.002 (4)0.014 (3)
C9B0.022 (5)0.043 (4)0.027 (4)0.019 (4)0.010 (3)0.000 (3)
C10B0.024 (4)0.034 (4)0.034 (3)0.020 (3)0.000 (2)0.008 (3)
C11B0.029 (3)0.063 (4)0.049 (4)0.022 (3)0.012 (3)0.010 (3)
C12B0.038 (4)0.103 (7)0.058 (5)0.035 (4)0.016 (3)0.027 (4)
C13B0.029 (3)0.109 (9)0.042 (3)0.030 (5)0.009 (3)0.014 (4)
C14B0.036 (4)0.083 (6)0.041 (3)0.023 (4)0.001 (2)0.013 (4)
C15B0.028 (5)0.038 (3)0.052 (5)0.010 (3)0.006 (3)0.015 (3)
Geometric parameters (Å, º) top
S1—C11.7478 (17)C13A—C14A1.3900
S1—C7A1.822 (4)C13A—H13A0.9300
S1—C7B1.832 (5)C14A—C15A1.3900
C1—N21.309 (2)C14A—H14A0.9300
C1—N11.335 (2)C15A—H15A0.9300
N1—C2B1.385 (13)C2B—C7B1.541 (11)
N1—C8B1.42 (2)C2B—C3B1.545 (12)
N1—C2A1.514 (9)C2B—H2B0.9800
N1—C8A1.555 (17)C3B—C4B1.467 (18)
N2—H1N0.95 (3)C3B—H3C0.9700
N2—H2N0.89 (3)C3B—H3D0.9700
C2A—C7A1.496 (12)C4B—C5B1.45 (2)
C2A—C3A1.511 (10)C4B—H4C0.9700
C2A—H2A0.9800C4B—H4D0.9700
C3A—C4A1.566 (16)C5B—C6B1.52 (2)
C3A—H3A0.9700C5B—H5C0.9700
C3A—H3B0.9700C5B—H5D0.9700
C4A—C5A1.565 (15)C6B—C7B1.446 (19)
C4A—H4A0.9700C6B—H6C0.9700
C4A—H4B0.9700C6B—H6D0.9700
C5A—C6A1.525 (16)C7B—H7B0.9800
C5A—H5A0.9700C8B—C9B1.49 (3)
C5A—H5B0.9700C8B—C10B1.54 (2)
C6A—C7A1.529 (11)C8B—H8B0.9800
C6A—H6A0.9700C9B—H9D0.9600
C6A—H6B0.9700C9B—H9E0.9600
C7A—H7A0.9800C9B—H9F0.9600
C8A—C10A1.539 (18)C10B—C11B1.3900
C8A—C9A1.54 (3)C10B—C15B1.3900
C8A—H8A0.9800C11B—C12B1.3900
C9A—H9A0.9600C11B—H11B0.9300
C9A—H9B0.9600C12B—C13B1.3900
C9A—H9C0.9600C12B—H12B0.9300
C10A—C11A1.3900C13B—C14B1.3900
C10A—C15A1.3900C13B—H13B0.9300
C11A—C12A1.3900C14B—C15B1.3900
C11A—H11A0.9300C14B—H14B0.9300
C12A—C13A1.3900C15B—H15B0.9300
C12A—H12A0.9300
C1—S1—C7A91.12 (13)C12A—C13A—H13A120.0
C1—S1—C7B89.25 (16)C14A—C13A—H13A120.0
N2—C1—N1126.67 (16)C15A—C14A—C13A120.0
N2—C1—S1119.24 (12)C15A—C14A—H14A120.0
N1—C1—S1114.08 (13)C13A—C14A—H14A120.0
C1—N1—C2B115.2 (5)C14A—C15A—C10A120.0
C1—N1—C8B125.7 (7)C14A—C15A—H15A120.0
C2B—N1—C8B119.1 (8)C10A—C15A—H15A120.0
C1—N1—C2A112.4 (4)N1—C2B—C7B107.7 (8)
C8B—N1—C2A120.8 (9)N1—C2B—C3B123.8 (9)
C1—N1—C8A120.7 (6)C7B—C2B—C3B106.0 (6)
C2B—N1—C8A123.0 (7)N1—C2B—H2B106.1
C2A—N1—C8A126.8 (7)C7B—C2B—H2B106.1
C1—N2—H1N124.4 (15)C3B—C2B—H2B106.1
C1—N2—H2N116.0 (17)C4B—C3B—C2B106.5 (10)
H1N—N2—H2N119 (2)C4B—C3B—H3C110.4
C7A—C2A—C3A110.3 (6)C2B—C3B—H3C110.4
C7A—C2A—N1107.1 (6)C4B—C3B—H3D110.4
C3A—C2A—N1118.7 (6)C2B—C3B—H3D110.4
C7A—C2A—H2A106.7H3C—C3B—H3D108.6
C3A—C2A—H2A106.7C5B—C4B—C3B120.2 (14)
N1—C2A—H2A106.7C5B—C4B—H4C107.3
C2A—C3A—C4A108.4 (6)C3B—C4B—H4C107.3
C2A—C3A—H3A110.0C5B—C4B—H4D107.3
C4A—C3A—H3A110.0C3B—C4B—H4D107.3
C2A—C3A—H3B110.0H4C—C4B—H4D106.9
C4A—C3A—H3B110.0C4B—C5B—C6B108.0 (15)
H3A—C3A—H3B108.4C4B—C5B—H5C110.1
C5A—C4A—C3A109.0 (12)C6B—C5B—H5C110.1
C5A—C4A—H4A109.9C4B—C5B—H5D110.1
C3A—C4A—H4A109.9C6B—C5B—H5D110.1
C5A—C4A—H4B109.9H5C—C5B—H5D108.4
C3A—C4A—H4B109.9C7B—C6B—C5B110.1 (14)
H4A—C4A—H4B108.3C7B—C6B—H6C109.6
C6A—C5A—C4A117.6 (10)C5B—C6B—H6C109.6
C6A—C5A—H5A107.9C7B—C6B—H6D109.6
C4A—C5A—H5A107.9C5B—C6B—H6D109.6
C6A—C5A—H5B107.9H6C—C6B—H6D108.2
C4A—C5A—H5B107.9C6B—C7B—C2B112.2 (8)
H5A—C5A—H5B107.2C6B—C7B—S1118.8 (9)
C5A—C6A—C7A106.9 (8)C2B—C7B—S1104.2 (5)
C5A—C6A—H6A110.3C6B—C7B—H7B107.0
C7A—C6A—H6A110.3C2B—C7B—H7B107.0
C5A—C6A—H6B110.3S1—C7B—H7B107.0
C7A—C6A—H6B110.3N1—C8B—C9B113.1 (16)
H6A—C6A—H6B108.6N1—C8B—C10B109.3 (13)
C2A—C7A—C6A111.3 (7)C9B—C8B—C10B121.6 (14)
C2A—C7A—S1105.0 (4)N1—C8B—H8B103.6
C6A—C7A—S1118.1 (5)C9B—C8B—H8B103.6
C2A—C7A—H7A107.3C10B—C8B—H8B103.6
C6A—C7A—H7A107.3C8B—C9B—H9D109.5
S1—C7A—H7A107.3C8B—C9B—H9E109.5
C10A—C8A—C9A111.3 (11)H9D—C9B—H9E109.5
C10A—C8A—N1107.7 (10)C8B—C9B—H9F109.5
C9A—C8A—N1108.9 (13)H9D—C9B—H9F109.5
C10A—C8A—H8A109.6H9E—C9B—H9F109.5
C9A—C8A—H8A109.6C11B—C10B—C15B120.0
N1—C8A—H8A109.6C11B—C10B—C8B116.6 (9)
C8A—C9A—H9A109.5C15B—C10B—C8B123.0 (9)
C8A—C9A—H9B109.5C10B—C11B—C12B120.0
H9A—C9A—H9B109.5C10B—C11B—H11B120.0
C8A—C9A—H9C109.5C12B—C11B—H11B120.0
H9A—C9A—H9C109.5C13B—C12B—C11B120.0
H9B—C9A—H9C109.5C13B—C12B—H12B120.0
C11A—C10A—C15A120.0C11B—C12B—H12B120.0
C11A—C10A—C8A119.4 (8)C12B—C13B—C14B120.0
C15A—C10A—C8A120.4 (8)C12B—C13B—H13B120.0
C12A—C11A—C10A120.0C14B—C13B—H13B120.0
C12A—C11A—H11A120.0C13B—C14B—C15B120.0
C10A—C11A—H11A120.0C13B—C14B—H14B120.0
C11A—C12A—C13A120.0C15B—C14B—H14B120.0
C11A—C12A—H12A120.0C14B—C15B—C10B120.0
C13A—C12A—H12A120.0C14B—C15B—H15B120.0
C12A—C13A—C14A120.0C10B—C15B—H15B120.0
C7A—S1—C1—N2168.1 (2)C10A—C11A—C12A—C13A0.0
C7B—S1—C1—N2170.6 (2)C11A—C12A—C13A—C14A0.0
C7A—S1—C1—N111.0 (2)C12A—C13A—C14A—C15A0.0
C7B—S1—C1—N110.3 (2)C13A—C14A—C15A—C10A0.0
N2—C1—N1—C2B170.4 (4)C11A—C10A—C15A—C14A0.0
S1—C1—N1—C2B8.6 (4)C8A—C10A—C15A—C14A174.9 (10)
N2—C1—N1—C8B5.6 (11)C1—N1—C2B—C7B27.2 (7)
S1—C1—N1—C8B175.4 (11)C8B—N1—C2B—C7B156.5 (11)
N2—C1—N1—C2A173.3 (3)C2A—N1—C2B—C7B56 (3)
S1—C1—N1—C2A7.7 (3)C8A—N1—C2B—C7B164.9 (9)
N2—C1—N1—C8A2.2 (8)C1—N1—C2B—C3B151.4 (6)
S1—C1—N1—C8A176.8 (8)C8B—N1—C2B—C3B32.4 (13)
C1—N1—C2A—C7A27.4 (5)C2A—N1—C2B—C3B69 (3)
C2B—N1—C2A—C7A76 (3)C8A—N1—C2B—C3B40.8 (11)
C8B—N1—C2A—C7A164.2 (10)N1—C2B—C3B—C4B179.6 (9)
C8A—N1—C2A—C7A157.4 (9)C7B—C2B—C3B—C4B55.5 (11)
C1—N1—C2A—C3A153.1 (5)C2B—C3B—C4B—C5B56.4 (18)
C2B—N1—C2A—C3A49 (3)C3B—C4B—C5B—C6B53.2 (19)
C8B—N1—C2A—C3A38.5 (12)C4B—C5B—C6B—C7B52.2 (13)
C8A—N1—C2A—C3A31.7 (12)C5B—C6B—C7B—C2B62.3 (11)
C7A—C2A—C3A—C4A63.6 (8)C5B—C6B—C7B—S1176.0 (7)
N1—C2A—C3A—C4A172.2 (7)N1—C2B—C7B—C6B161.7 (9)
C2A—C3A—C4A—C5A52.4 (10)C3B—C2B—C7B—C6B64.0 (11)
C3A—C4A—C5A—C6A48.9 (13)N1—C2B—C7B—S132.0 (7)
C4A—C5A—C6A—C7A49.6 (14)C3B—C2B—C7B—S1166.3 (5)
C3A—C2A—C7A—C6A67.5 (7)C1—S1—C7B—C6B148.9 (7)
N1—C2A—C7A—C6A161.9 (5)C7A—S1—C7B—C6B53.9 (8)
C3A—C2A—C7A—S1163.6 (4)C1—S1—C7B—C2B23.3 (5)
N1—C2A—C7A—S133.0 (5)C7A—S1—C7B—C2B71.7 (7)
C5A—C6A—C7A—C2A56.7 (10)C1—N1—C8B—C9B111.5 (13)
C5A—C6A—C7A—S1178.2 (6)C2B—N1—C8B—C9B72.7 (14)
C1—S1—C7A—C2A25.5 (3)C2A—N1—C8B—C9B55.3 (15)
C7B—S1—C7A—C2A59.5 (6)C8A—N1—C8B—C9B166 (9)
C1—S1—C7A—C6A150.3 (7)C1—N1—C8B—C10B109.7 (9)
C7B—S1—C7A—C6A65.2 (9)C2B—N1—C8B—C10B66.1 (15)
C1—N1—C8A—C10A119.8 (8)C2A—N1—C8B—C10B83.5 (14)
C2B—N1—C8A—C10A47.4 (14)C8A—N1—C8B—C10B55 (8)
C8B—N1—C8A—C10A111 (8)N1—C8B—C10B—C11B52.4 (15)
C2A—N1—C8A—C10A65.3 (13)C9B—C8B—C10B—C11B173.0 (13)
C1—N1—C8A—C9A119.3 (10)N1—C8B—C10B—C15B120.7 (10)
C2B—N1—C8A—C9A73.5 (13)C9B—C8B—C10B—C15B14 (2)
C8B—N1—C8A—C9A10 (8)C15B—C10B—C11B—C12B0.0
C2A—N1—C8A—C9A55.5 (13)C8B—C10B—C11B—C12B173.3 (11)
C9A—C8A—C10A—C11A179.9 (9)C10B—C11B—C12B—C13B0.0
N1—C8A—C10A—C11A60.8 (13)C11B—C12B—C13B—C14B0.0
C9A—C8A—C10A—C15A5.0 (15)C12B—C13B—C14B—C15B0.0
N1—C8A—C10A—C15A124.3 (8)C13B—C14B—C15B—C10B0.0
C15A—C10A—C11A—C12A0.0C11B—C10B—C15B—C14B0.0
C8A—C10A—C11A—C12A175.0 (10)C8B—C10B—C15B—C14B172.9 (11)
 

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