Bis(benzyl­sulfan­yl)maleonitrile

Backiel, S.; Bajrami, B.; Hunter, A.D.; Zeller, M.; Lesley, M.J.G.

doi:10.1107/S1600536805024414

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Bis(benzylsulfanyl)maleonitrile

S. Backiel, B. Bajrami, A. D. Hunter, M. Zeller and M. J. G. Lesley

The title compound, C₁₈H₁₄N₂S₂, crystallizes as a pseudo-merohedral twin, with four independent molecules in the asymmetric unit. The compound shows a combination of π-interactions and close-packing, with the planar maleonitrile and phenyl groups extending into pockets of neighbouring molecules.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805024414/cv6553sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805024414/cv6553Isup2.hkl Contains datablock I

CCDC reference: 283785

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.035
wR factor = 0.089
Data-to-parameter ratio = 20.2

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.722     0.877
            Tmin(prime) and Tmax expected:      0.846     0.877
            RR(prime) =      0.854
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.85
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.04
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.59 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.69 Ratio
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C1     -   C2     ...       1.43 Ang.
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C3     -   C4     ...       1.43 Ang.
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C19    -   C20    ...       1.43 Ang.
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C21    -   C22    ...       1.43 Ang.
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C37    -   C38    ...       1.44 Ang.
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C39    -   C40    ...       1.43 Ang.
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C55    -   C56    ...       1.43 Ang.
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C57    -   C58    ...       1.43 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  N2     ..  C38     ..       3.04 Ang.
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1
            N1  -C1  -C2  -C3   -157.00  6.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          2
            N1  -C1  -C2  -S1     27.00  7.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         11
            C2  -C3  -C4  -N2    -83.00 14.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         12
            S2  -C3  -C4  -N2     95.00 14.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         35
            N3  -C19 -C20 -C21   125.00  5.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         36
            N3  -C19 -C20 -S3    -54.00  5.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         45
            C20 -C21 -C22 -N4   -159.00  5.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         46
            S4  -C21 -C22 -N4     25.00  5.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         69
            N5  -C37 -C38 -C39   115.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         70
            N5  -C37 -C38 -S5    -62.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         79
            C38 -C39 -C40 -N6   -136.00  7.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         80
            S6  -C39 -C40 -N6     47.00  7.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        103
            N7  -C55 -C56 -C57    18.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        104
            N7  -C55 -C56 -S7      1.00  5.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        113
            C56 -C57 -C58 -N8     12.00 12.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        114
            S8  -C57 -C58 -N8     17.00  0.00   1.555   1.555   1.555   1.555

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  31 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
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
  17 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SMART; data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.

Bis(benzylsulfanyl)maleonitrile top

Crystal data top

C₁₈H₁₄N₂S₂	D_x = 1.327 Mg m⁻³
M_r = 322.43	Melting point: 72 K
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 18.1665 (13) Å	Cell parameters from 9419 reflections
b = 11.0409 (8) Å	θ = 2.2–28.3°
c = 32.197 (2) Å	µ = 0.33 mm⁻¹
β = 90.138 (1)°	T = 100 K
V = 6457.9 (8) Å³	Piece, colourless
Z = 16	0.50 × 0.40 × 0.40 mm
F(000) = 2688

Data collection top

Bruker AXS SMART APEX CCD diffractometer	16071 independent reflections
Radiation source: fine-focus sealed tube	15009 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.034
ω scans	θ_max = 28.3°, θ_min = 0.6°
Absorption correction: multi-scan (SADABS in SAINT-Plus; Bruker, 2003)	h = −24→24
T_min = 0.722, T_max = 0.877	k = −14→14
67954 measured reflections	l = −42→42

Refinement top

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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.089	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.0471P)² + 2.229P] where P = (F_o² + 2F_c²)/3
16071 reflections	(Δ/σ)_max = 0.002
794 parameters	Δρ_max = 0.55 e Å⁻³
0 restraints	Δρ_min = −0.27 e Å⁻³

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

	x	y	z	U_iso*/U_eq
S1	0.64586 (2)	0.15639 (3)	0.595891 (11)	0.01966 (8)
S2	0.51163 (2)	0.02208 (3)	0.634366 (12)	0.02098 (8)
N1	0.57483 (9)	0.47216 (13)	0.61111 (5)	0.0311 (3)
N2	0.41168 (8)	0.30274 (13)	0.66923 (5)	0.0287 (3)
C1	0.57238 (8)	0.36846 (14)	0.61324 (5)	0.0216 (3)
C2	0.57090 (8)	0.23901 (13)	0.61474 (4)	0.0175 (3)
C3	0.51401 (8)	0.18020 (13)	0.63330 (4)	0.0177 (3)
C4	0.45699 (8)	0.24808 (14)	0.65299 (5)	0.0203 (3)
C5	0.67266 (8)	0.24682 (14)	0.55108 (5)	0.0208 (3)
H5A	0.6810	0.3314	0.5602	0.025*
H5B	0.7197	0.2153	0.5400	0.025*
C6	0.61609 (8)	0.24625 (16)	0.51682 (5)	0.0237 (3)
C7	0.58823 (10)	0.35564 (17)	0.50163 (6)	0.0314 (4)
H7	0.6034	0.4302	0.5137	0.038*
C8	0.53795 (11)	0.3551 (2)	0.46864 (6)	0.0416 (5)
H8	0.5192	0.4295	0.4582	0.050*
C9	0.51557 (11)	0.2473 (2)	0.45132 (6)	0.0449 (5)
H9	0.4818	0.2474	0.4287	0.054*
C10	0.54209 (12)	0.1390 (2)	0.46673 (7)	0.0454 (5)
H10	0.5260	0.0647	0.4549	0.054*
C11	0.59205 (11)	0.13820 (18)	0.49939 (6)	0.0347 (4)
H11	0.6099	0.0633	0.5099	0.042*
C12	0.42512 (8)	−0.01143 (14)	0.66088 (5)	0.0220 (3)
H12A	0.4291	0.0081	0.6908	0.026*
H12B	0.3844	0.0367	0.6488	0.026*
C13	0.41119 (8)	−0.14492 (13)	0.65490 (5)	0.0207 (3)
C14	0.46320 (9)	−0.23014 (15)	0.66744 (5)	0.0234 (3)
H14	0.5079	−0.2040	0.6799	0.028*
C15	0.45014 (10)	−0.35316 (15)	0.66194 (5)	0.0270 (3)
H15	0.4861	−0.4106	0.6704	0.032*
C16	0.38483 (10)	−0.39206 (15)	0.64409 (5)	0.0284 (3)
H16	0.3758	−0.4761	0.6404	0.034*
C17	0.33282 (9)	−0.30777 (16)	0.63167 (6)	0.0295 (3)
H17	0.2878	−0.3343	0.6197	0.035*
C18	0.34601 (9)	−0.18444 (15)	0.63664 (6)	0.0265 (3)
H18	0.3104	−0.1272	0.6275	0.032*
S3	0.78619 (2)	0.51543 (3)	0.517058 (12)	0.02084 (8)
S4	0.67765 (2)	0.65692 (3)	0.572155 (13)	0.02430 (8)
N3	0.88763 (8)	0.78255 (13)	0.47459 (5)	0.0273 (3)
N4	0.74866 (8)	0.96838 (13)	0.54927 (5)	0.0282 (3)
C19	0.84358 (8)	0.73487 (13)	0.49407 (4)	0.0190 (3)
C20	0.79077 (8)	0.67275 (13)	0.51902 (4)	0.0170 (3)
C21	0.74476 (8)	0.73567 (13)	0.54421 (5)	0.0183 (3)
C22	0.74753 (8)	0.86488 (14)	0.54633 (5)	0.0207 (3)
C23	0.86394 (9)	0.47570 (14)	0.48425 (5)	0.0252 (3)
H23A	0.8603	0.5177	0.4572	0.030*
H23B	0.9107	0.4996	0.4978	0.030*
C24	0.86134 (10)	0.34045 (14)	0.47817 (5)	0.0245 (3)
C25	0.92249 (11)	0.26994 (17)	0.48752 (5)	0.0315 (4)
H25	0.9659	0.3069	0.4981	0.038*
C26	0.92031 (14)	0.14550 (17)	0.48140 (6)	0.0416 (5)
H26	0.9625	0.0978	0.4875	0.050*
C27	0.85709 (15)	0.09057 (16)	0.46649 (6)	0.0457 (6)
H27	0.8558	0.0053	0.4626	0.055*
C28	0.79574 (13)	0.15974 (17)	0.45733 (6)	0.0408 (5)
H28	0.7523	0.1221	0.4471	0.049*
C29	0.79782 (10)	0.28432 (15)	0.46305 (5)	0.0300 (4)
H29	0.7557	0.3318	0.4566	0.036*
C30	0.66938 (9)	0.74897 (15)	0.61900 (5)	0.0244 (3)
H30A	0.6546	0.8320	0.6109	0.029*
H30B	0.6296	0.7151	0.6364	0.029*
C31	0.73861 (9)	0.75647 (14)	0.64466 (5)	0.0235 (3)
C32	0.76851 (9)	0.86838 (15)	0.65495 (5)	0.0265 (3)
H32	0.7461	0.9402	0.6447	0.032*
C33	0.83086 (11)	0.87678 (18)	0.68005 (6)	0.0341 (4)
H33	0.8505	0.9540	0.6870	0.041*
C34	0.86420 (11)	0.7726 (2)	0.69491 (6)	0.0400 (5)
H34	0.9068	0.7779	0.7120	0.048*
C35	0.83503 (12)	0.6606 (2)	0.68461 (6)	0.0406 (5)
H35	0.8578	0.5890	0.6948	0.049*
C36	0.77309 (11)	0.65185 (16)	0.65973 (6)	0.0324 (4)
H36	0.7538	0.5744	0.6528	0.039*
N5	0.61317 (8)	0.71434 (12)	0.72450 (4)	0.0248 (3)
N6	0.75029 (9)	0.53207 (13)	0.79761 (5)	0.0299 (3)
S5	0.71423 (2)	0.98469 (3)	0.765582 (12)	0.02052 (8)
S6	0.82377 (2)	0.84282 (3)	0.822084 (12)	0.02269 (8)
C37	0.65769 (8)	0.76350 (13)	0.74323 (4)	0.0183 (3)
C38	0.71136 (8)	0.82743 (13)	0.76762 (4)	0.0169 (3)
C39	0.75732 (8)	0.76481 (13)	0.79315 (4)	0.0180 (3)
C40	0.75337 (8)	0.63577 (14)	0.79516 (5)	0.0209 (3)
C41	0.63999 (9)	1.02045 (14)	0.72953 (5)	0.0240 (3)
H41A	0.6482	0.9794	0.7026	0.029*
H41B	0.5922	0.9931	0.7409	0.029*
C42	0.63991 (9)	1.15595 (13)	0.72379 (5)	0.0213 (3)
C43	0.57672 (10)	1.22231 (15)	0.73201 (5)	0.0266 (3)
H43	0.5334	1.1822	0.7412	0.032*
C44	0.57662 (12)	1.34762 (16)	0.72682 (6)	0.0363 (4)
H44	0.5329	1.3925	0.7319	0.044*
C45	0.63979 (13)	1.40676 (15)	0.71435 (6)	0.0383 (5)
H45	0.6397	1.4923	0.7112	0.046*
C46	0.70297 (12)	1.34152 (16)	0.70640 (6)	0.0340 (4)
H46	0.7465	1.3824	0.6980	0.041*
C47	0.70323 (9)	1.21651 (15)	0.71068 (5)	0.0263 (3)
H47	0.7466	1.1719	0.7047	0.032*
C48	0.82918 (8)	0.75206 (14)	0.86930 (5)	0.0228 (3)
H48A	0.8414	0.6677	0.8616	0.027*
H48B	0.8700	0.7833	0.8867	0.027*
C49	0.75983 (8)	0.75105 (14)	0.89483 (5)	0.0217 (3)
C50	0.72906 (10)	0.64118 (15)	0.90690 (5)	0.0284 (3)
H50	0.7504	0.5673	0.8978	0.034*
C51	0.66712 (11)	0.63910 (19)	0.93224 (6)	0.0376 (4)
H51	0.6465	0.5637	0.9404	0.045*
C52	0.63544 (11)	0.7456 (2)	0.94550 (6)	0.0408 (5)
H52	0.5933	0.7437	0.9629	0.049*
C53	0.66530 (11)	0.85568 (19)	0.93330 (6)	0.0366 (4)
H53	0.6433	0.9293	0.9422	0.044*
C54	0.72721 (10)	0.85861 (15)	0.90808 (5)	0.0286 (3)
H54	0.7474	0.9342	0.8998	0.034*
S7	0.84993 (2)	0.35269 (3)	0.843815 (12)	0.01968 (8)
S8	0.99443 (2)	0.47910 (3)	0.873956 (12)	0.02191 (8)
N7	0.89912 (8)	0.03909 (13)	0.87790 (5)	0.0280 (3)
N8	1.07861 (8)	0.19801 (14)	0.92159 (5)	0.0308 (3)
C55	0.90961 (8)	0.14063 (14)	0.87345 (5)	0.0204 (3)
C56	0.92019 (8)	0.26772 (13)	0.86722 (4)	0.0177 (3)
C57	0.98150 (8)	0.32443 (13)	0.88205 (4)	0.0177 (3)
C58	1.03563 (8)	0.25505 (14)	0.90409 (5)	0.0211 (3)
C59	0.82186 (8)	0.25123 (14)	0.80179 (5)	0.0208 (3)
H59A	0.8100	0.1708	0.8136	0.025*
H59B	0.7766	0.2835	0.7886	0.025*
C60	0.88029 (8)	0.23679 (14)	0.76924 (5)	0.0205 (3)
C61	0.90017 (10)	0.33487 (15)	0.74439 (5)	0.0287 (3)
H61	0.8770	0.4111	0.7483	0.034*
C62	0.95337 (11)	0.32206 (18)	0.71401 (6)	0.0347 (4)
H62	0.9665	0.3893	0.6972	0.042*
C63	0.98759 (10)	0.21090 (17)	0.70811 (5)	0.0328 (4)
H63	1.0242	0.2021	0.6873	0.039*
C64	0.96832 (10)	0.11302 (17)	0.73258 (6)	0.0319 (4)
H64	0.9915	0.0368	0.7284	0.038*
C65	0.91499 (9)	0.12596 (15)	0.76326 (5)	0.0258 (3)
H65	0.9023	0.0587	0.7802	0.031*
C66	1.07367 (8)	0.51472 (14)	0.90685 (5)	0.0218 (3)
H66A	1.0626	0.4965	0.9363	0.026*
H66B	1.1170	0.4665	0.8983	0.026*
C67	1.08855 (8)	0.64843 (13)	0.90123 (5)	0.0195 (3)
C68	1.03452 (9)	0.73406 (15)	0.91044 (5)	0.0239 (3)
H68	0.9875	0.7082	0.9197	0.029*
C69	1.04909 (10)	0.85668 (15)	0.90619 (5)	0.0275 (3)
H69	1.0118	0.9143	0.9123	0.033*
C70	1.11758 (10)	0.89576 (15)	0.89308 (5)	0.0273 (3)
H70	1.1276	0.9799	0.8904	0.033*
C71	1.17154 (9)	0.81116 (16)	0.88385 (6)	0.0288 (3)
H71	1.2187	0.8375	0.8750	0.035*
C72	1.15699 (8)	0.68788 (15)	0.88750 (5)	0.0245 (3)
H72	1.1939	0.6305	0.8806	0.029*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
S1	0.01754 (16)	0.02084 (17)	0.02063 (16)	0.00246 (13)	0.00495 (13)	0.00228 (13)
S2	0.01822 (17)	0.01767 (16)	0.02709 (18)	−0.00074 (13)	0.00562 (14)	−0.00110 (13)
N1	0.0349 (8)	0.0236 (7)	0.0349 (8)	−0.0002 (6)	0.0152 (6)	0.0016 (6)
N2	0.0268 (7)	0.0266 (7)	0.0326 (7)	0.0041 (6)	0.0100 (6)	0.0035 (6)
C1	0.0204 (7)	0.0237 (8)	0.0207 (7)	0.0000 (6)	0.0070 (6)	0.0002 (6)
C2	0.0166 (6)	0.0205 (7)	0.0155 (6)	0.0022 (5)	0.0013 (5)	−0.0003 (5)
C3	0.0177 (6)	0.0191 (6)	0.0162 (6)	0.0006 (5)	−0.0003 (5)	0.0002 (5)
C4	0.0210 (7)	0.0197 (7)	0.0203 (7)	−0.0018 (6)	0.0027 (6)	0.0023 (5)
C5	0.0199 (7)	0.0229 (7)	0.0197 (7)	−0.0009 (6)	0.0062 (5)	0.0021 (5)
C6	0.0199 (7)	0.0326 (8)	0.0187 (7)	0.0039 (6)	0.0063 (6)	0.0008 (6)
C7	0.0276 (8)	0.0360 (9)	0.0305 (9)	0.0026 (7)	0.0044 (7)	0.0077 (7)
C8	0.0322 (10)	0.0565 (13)	0.0363 (10)	0.0125 (9)	0.0018 (8)	0.0156 (9)
C9	0.0299 (9)	0.0811 (16)	0.0238 (8)	0.0157 (10)	−0.0033 (7)	−0.0049 (9)
C10	0.0395 (11)	0.0590 (13)	0.0377 (10)	0.0121 (10)	−0.0079 (9)	−0.0224 (10)
C11	0.0354 (9)	0.0370 (10)	0.0315 (9)	0.0106 (8)	−0.0048 (7)	−0.0114 (7)
C12	0.0185 (7)	0.0195 (7)	0.0279 (8)	−0.0006 (5)	0.0064 (6)	0.0015 (6)
C13	0.0204 (7)	0.0190 (7)	0.0226 (7)	0.0003 (5)	0.0055 (6)	0.0027 (5)
C14	0.0221 (7)	0.0264 (8)	0.0218 (7)	0.0024 (6)	0.0014 (6)	0.0026 (6)
C15	0.0326 (9)	0.0233 (8)	0.0252 (8)	0.0083 (6)	0.0056 (6)	0.0043 (6)
C16	0.0375 (9)	0.0194 (7)	0.0282 (8)	−0.0003 (6)	0.0083 (7)	0.0005 (6)
C17	0.0250 (8)	0.0263 (8)	0.0372 (9)	−0.0055 (6)	0.0018 (7)	−0.0002 (7)
C18	0.0190 (7)	0.0230 (7)	0.0375 (9)	0.0014 (6)	0.0016 (6)	0.0050 (6)
S3	0.02350 (18)	0.01539 (16)	0.02367 (17)	0.00053 (13)	0.00647 (14)	−0.00067 (13)
S4	0.02176 (18)	0.02139 (18)	0.02979 (19)	−0.00530 (14)	0.00988 (15)	−0.00525 (14)
N3	0.0271 (7)	0.0256 (7)	0.0294 (7)	0.0033 (5)	0.0095 (6)	0.0041 (5)
N4	0.0306 (7)	0.0218 (7)	0.0323 (7)	0.0017 (5)	0.0090 (6)	−0.0015 (5)
C19	0.0209 (7)	0.0176 (7)	0.0184 (6)	0.0035 (5)	0.0014 (5)	−0.0007 (5)
C20	0.0171 (6)	0.0157 (6)	0.0181 (6)	0.0008 (5)	−0.0005 (5)	0.0007 (5)
C21	0.0156 (6)	0.0184 (7)	0.0209 (7)	−0.0014 (5)	0.0008 (5)	−0.0003 (5)
C22	0.0176 (7)	0.0224 (8)	0.0220 (7)	0.0018 (5)	0.0043 (5)	−0.0017 (5)
C23	0.0235 (8)	0.0211 (7)	0.0311 (8)	0.0013 (6)	0.0095 (6)	−0.0037 (6)
C24	0.0323 (8)	0.0205 (7)	0.0206 (7)	0.0032 (6)	0.0089 (6)	−0.0006 (5)
C25	0.0389 (10)	0.0335 (9)	0.0221 (8)	0.0119 (7)	0.0069 (7)	0.0004 (7)
C26	0.0685 (14)	0.0307 (10)	0.0256 (9)	0.0245 (9)	0.0150 (9)	0.0071 (7)
C27	0.0859 (17)	0.0176 (8)	0.0337 (9)	0.0032 (9)	0.0282 (10)	0.0011 (7)
C28	0.0600 (13)	0.0274 (9)	0.0352 (10)	−0.0127 (9)	0.0197 (9)	−0.0102 (7)
C29	0.0358 (9)	0.0244 (8)	0.0300 (8)	−0.0024 (7)	0.0086 (7)	−0.0042 (6)
C30	0.0244 (7)	0.0219 (7)	0.0268 (8)	−0.0004 (6)	0.0107 (6)	−0.0040 (6)
C31	0.0266 (7)	0.0229 (7)	0.0212 (7)	0.0020 (6)	0.0105 (6)	0.0010 (6)
C32	0.0307 (8)	0.0247 (8)	0.0241 (7)	−0.0009 (6)	0.0082 (6)	0.0011 (6)
C33	0.0354 (9)	0.0412 (10)	0.0256 (8)	−0.0075 (8)	0.0069 (7)	−0.0037 (7)
C34	0.0347 (10)	0.0612 (13)	0.0242 (8)	0.0030 (9)	0.0015 (7)	0.0025 (8)
C35	0.0435 (11)	0.0462 (11)	0.0322 (9)	0.0146 (9)	0.0051 (8)	0.0122 (8)
C36	0.0391 (10)	0.0256 (8)	0.0324 (9)	0.0029 (7)	0.0103 (7)	0.0046 (7)
N5	0.0263 (7)	0.0207 (6)	0.0273 (7)	0.0028 (5)	−0.0043 (5)	−0.0024 (5)
N6	0.0340 (8)	0.0213 (7)	0.0343 (8)	0.0024 (6)	−0.0089 (6)	0.0025 (6)
S5	0.02362 (18)	0.01492 (16)	0.02298 (17)	−0.00009 (13)	−0.00488 (14)	0.00130 (13)
S6	0.02090 (17)	0.02141 (18)	0.02575 (18)	−0.00521 (13)	−0.00548 (14)	0.00530 (14)
C37	0.0200 (7)	0.0148 (6)	0.0203 (7)	0.0038 (5)	0.0011 (5)	0.0014 (5)
C38	0.0171 (6)	0.0158 (6)	0.0179 (6)	0.0005 (5)	0.0033 (5)	−0.0006 (5)
C39	0.0163 (6)	0.0183 (7)	0.0196 (6)	−0.0008 (5)	0.0016 (5)	0.0008 (5)
C40	0.0184 (7)	0.0225 (7)	0.0218 (7)	0.0021 (5)	−0.0034 (5)	0.0010 (5)
C41	0.0223 (7)	0.0187 (7)	0.0308 (8)	0.0007 (6)	−0.0078 (6)	0.0035 (6)
C42	0.0268 (8)	0.0183 (7)	0.0186 (7)	0.0022 (6)	−0.0053 (6)	0.0006 (5)
C43	0.0309 (8)	0.0277 (8)	0.0212 (7)	0.0072 (7)	−0.0022 (6)	−0.0021 (6)
C44	0.0521 (12)	0.0277 (9)	0.0292 (9)	0.0179 (8)	−0.0072 (8)	−0.0074 (7)
C45	0.0672 (14)	0.0163 (7)	0.0314 (9)	0.0043 (8)	−0.0165 (9)	−0.0018 (6)
C46	0.0460 (11)	0.0258 (8)	0.0301 (9)	−0.0077 (7)	−0.0102 (8)	0.0064 (7)
C47	0.0286 (8)	0.0242 (8)	0.0260 (8)	−0.0005 (6)	−0.0034 (6)	0.0032 (6)
C48	0.0224 (7)	0.0204 (7)	0.0255 (7)	0.0000 (6)	−0.0067 (6)	0.0044 (6)
C49	0.0241 (7)	0.0221 (7)	0.0191 (7)	−0.0012 (6)	−0.0071 (6)	0.0016 (5)
C50	0.0339 (9)	0.0246 (8)	0.0266 (8)	−0.0037 (7)	−0.0043 (7)	0.0034 (6)
C51	0.0383 (10)	0.0434 (11)	0.0310 (9)	−0.0113 (8)	−0.0011 (8)	0.0097 (8)
C52	0.0332 (10)	0.0658 (14)	0.0235 (8)	−0.0011 (9)	0.0017 (7)	0.0018 (9)
C53	0.0373 (10)	0.0449 (11)	0.0276 (9)	0.0093 (8)	−0.0034 (7)	−0.0065 (7)
C54	0.0318 (9)	0.0241 (8)	0.0298 (8)	0.0012 (6)	−0.0069 (7)	−0.0020 (6)
S7	0.01802 (16)	0.01893 (17)	0.02206 (17)	0.00178 (13)	−0.00448 (13)	−0.00160 (13)
S8	0.02045 (17)	0.01954 (17)	0.02571 (18)	−0.00361 (13)	−0.00573 (14)	0.00369 (13)
N7	0.0321 (7)	0.0219 (7)	0.0301 (7)	−0.0028 (6)	−0.0081 (6)	0.0012 (5)
N8	0.0298 (7)	0.0296 (7)	0.0328 (7)	0.0041 (6)	−0.0108 (6)	−0.0029 (6)
C55	0.0194 (7)	0.0227 (7)	0.0191 (7)	−0.0002 (5)	−0.0038 (5)	−0.0010 (5)
C56	0.0184 (6)	0.0182 (7)	0.0166 (6)	0.0021 (5)	0.0003 (5)	0.0001 (5)
C57	0.0187 (7)	0.0184 (6)	0.0158 (6)	0.0011 (5)	0.0004 (5)	0.0002 (5)
C58	0.0211 (7)	0.0206 (7)	0.0216 (7)	−0.0008 (6)	−0.0021 (6)	−0.0024 (5)
C59	0.0195 (7)	0.0214 (7)	0.0216 (7)	−0.0029 (6)	−0.0051 (5)	−0.0017 (5)
C60	0.0212 (7)	0.0221 (7)	0.0183 (7)	−0.0032 (6)	−0.0048 (5)	−0.0008 (5)
C61	0.0349 (9)	0.0250 (8)	0.0261 (8)	−0.0007 (7)	−0.0013 (7)	0.0036 (6)
C62	0.0431 (10)	0.0356 (9)	0.0255 (8)	−0.0106 (8)	0.0037 (7)	0.0054 (7)
C63	0.0325 (9)	0.0419 (10)	0.0241 (8)	−0.0089 (8)	0.0059 (7)	−0.0082 (7)
C64	0.0328 (9)	0.0306 (9)	0.0322 (9)	0.0003 (7)	0.0029 (7)	−0.0076 (7)
C65	0.0295 (8)	0.0230 (7)	0.0249 (7)	−0.0030 (6)	−0.0007 (6)	−0.0013 (6)
C66	0.0185 (7)	0.0215 (7)	0.0254 (7)	−0.0028 (5)	−0.0041 (6)	0.0005 (6)
C67	0.0185 (7)	0.0199 (7)	0.0202 (7)	−0.0015 (5)	−0.0031 (5)	−0.0009 (5)
C68	0.0199 (7)	0.0291 (8)	0.0226 (7)	0.0020 (6)	0.0016 (6)	−0.0020 (6)
C69	0.0307 (8)	0.0262 (8)	0.0255 (8)	0.0083 (6)	−0.0024 (6)	−0.0029 (6)
C70	0.0347 (9)	0.0199 (7)	0.0275 (8)	−0.0009 (6)	−0.0060 (7)	−0.0004 (6)
C71	0.0226 (8)	0.0263 (8)	0.0374 (9)	−0.0043 (6)	−0.0014 (7)	0.0014 (7)
C72	0.0180 (7)	0.0226 (7)	0.0329 (8)	0.0007 (6)	0.0009 (6)	−0.0028 (6)

Geometric parameters (Å, º) top

S1—C2	1.7489 (14)	N5—C37	1.144 (2)
S1—C5	1.8219 (15)	N6—C40	1.149 (2)
S2—C3	1.7466 (15)	S5—C38	1.7383 (15)
S2—C12	1.8280 (15)	S5—C41	1.8207 (16)
N1—C1	1.148 (2)	S6—C39	1.7497 (15)
N2—C4	1.148 (2)	S6—C48	1.8233 (16)
C1—C2	1.430 (2)	C37—C38	1.436 (2)
C2—C3	1.360 (2)	C38—C39	1.359 (2)
C3—C4	1.428 (2)	C39—C40	1.428 (2)
C5—C6	1.506 (2)	C41—C42	1.507 (2)
C5—H5A	0.9900	C41—H41A	0.9900
C5—H5B	0.9900	C41—H41B	0.9900
C6—C11	1.388 (3)	C42—C43	1.388 (2)
C6—C7	1.397 (2)	C42—C47	1.397 (2)
C7—C8	1.399 (3)	C43—C44	1.394 (2)
C7—H7	0.9500	C43—H43	0.9500
C8—C9	1.375 (3)	C44—C45	1.381 (3)
C8—H8	0.9500	C44—H44	0.9500
C9—C10	1.381 (3)	C45—C46	1.379 (3)
C9—H9	0.9500	C45—H45	0.9500
C10—C11	1.387 (3)	C46—C47	1.387 (2)
C10—H10	0.9500	C46—H46	0.9500
C11—H11	0.9500	C47—H47	0.9500
C12—C13	1.508 (2)	C48—C49	1.506 (2)
C12—H12A	0.9900	C48—H48A	0.9900
C12—H12B	0.9900	C48—H48B	0.9900
C13—C18	1.391 (2)	C49—C50	1.391 (2)
C13—C14	1.393 (2)	C49—C54	1.395 (2)
C14—C15	1.390 (2)	C50—C51	1.392 (3)
C14—H14	0.9500	C50—H50	0.9500
C15—C16	1.385 (3)	C51—C52	1.377 (3)
C15—H15	0.9500	C51—H51	0.9500
C16—C17	1.385 (2)	C52—C53	1.389 (3)
C16—H16	0.9500	C52—H52	0.9500
C17—C18	1.392 (2)	C53—C54	1.389 (3)
C17—H17	0.9500	C53—H53	0.9500
C18—H18	0.9500	C54—H54	0.9500
S3—C20	1.7401 (15)	S7—C56	1.7528 (14)
S3—C23	1.8195 (16)	S7—C59	1.8283 (15)
S4—C21	1.7483 (15)	S8—C57	1.7434 (15)
S4—C30	1.8253 (16)	S8—C66	1.8278 (15)
N3—C19	1.146 (2)	N7—C55	1.146 (2)
N4—C22	1.147 (2)	N8—C58	1.150 (2)
C19—C20	1.428 (2)	C55—C56	1.431 (2)
C20—C21	1.358 (2)	C56—C57	1.363 (2)
C21—C22	1.429 (2)	C57—C58	1.433 (2)
C23—C24	1.507 (2)	C59—C60	1.502 (2)
C23—H23A	0.9900	C59—H59A	0.9900
C23—H23B	0.9900	C59—H59B	0.9900
C24—C25	1.389 (2)	C60—C65	1.390 (2)
C24—C29	1.396 (2)	C60—C61	1.395 (2)
C25—C26	1.389 (3)	C61—C62	1.384 (3)
C25—H25	0.9500	C61—H61	0.9500
C26—C27	1.384 (4)	C62—C63	1.389 (3)
C26—H26	0.9500	C62—H62	0.9500
C27—C28	1.382 (3)	C63—C64	1.383 (3)
C27—H27	0.9500	C63—H63	0.9500
C28—C29	1.388 (2)	C64—C65	1.393 (2)
C28—H28	0.9500	C64—H64	0.9500
C29—H29	0.9500	C65—H65	0.9500
C30—C31	1.505 (2)	C66—C67	1.512 (2)
C30—H30A	0.9900	C66—H66A	0.9900
C30—H30B	0.9900	C66—H66B	0.9900
C31—C32	1.390 (2)	C67—C72	1.391 (2)
C31—C36	1.400 (2)	C67—C68	1.395 (2)
C32—C33	1.393 (3)	C68—C69	1.386 (2)
C32—H32	0.9500	C68—H68	0.9500
C33—C34	1.385 (3)	C69—C70	1.384 (3)
C33—H33	0.9500	C69—H69	0.9500
C34—C35	1.385 (3)	C70—C71	1.387 (2)
C34—H34	0.9500	C70—H70	0.9500
C35—C36	1.383 (3)	C71—C72	1.391 (2)
C35—H35	0.9500	C71—H71	0.9500
C36—H36	0.9500	C72—H72	0.9500

C2—S1—C5	101.46 (7)	C38—S5—C41	102.61 (7)
C3—S2—C12	103.47 (7)	C39—S6—C48	102.07 (7)
N1—C1—C2	178.12 (17)	N5—C37—C38	177.81 (16)
C3—C2—C1	120.41 (13)	C39—C38—C37	119.74 (13)
C3—C2—S1	119.77 (11)	C39—C38—S5	120.82 (11)
C1—C2—S1	119.66 (11)	C37—C38—S5	119.39 (11)
C2—C3—C4	119.82 (13)	C38—C39—C40	120.27 (14)
C2—C3—S2	120.31 (11)	C38—C39—S6	119.58 (11)
C4—C3—S2	119.85 (11)	C40—C39—S6	120.11 (11)
N2—C4—C3	179.18 (18)	N6—C40—C39	178.65 (17)
C6—C5—S1	113.24 (11)	C42—C41—S5	107.09 (11)
C6—C5—H5A	108.9	C42—C41—H41A	110.3
S1—C5—H5A	108.9	S5—C41—H41A	110.3
C6—C5—H5B	108.9	C42—C41—H41B	110.3
S1—C5—H5B	108.9	S5—C41—H41B	110.3
H5A—C5—H5B	107.7	H41A—C41—H41B	108.6
C11—C6—C7	119.20 (16)	C43—C42—C47	119.15 (15)
C11—C6—C5	120.87 (15)	C43—C42—C41	120.08 (15)
C7—C6—C5	119.91 (16)	C47—C42—C41	120.77 (14)
C6—C7—C8	119.82 (19)	C42—C43—C44	120.13 (17)
C6—C7—H7	120.1	C42—C43—H43	119.9
C8—C7—H7	120.1	C44—C43—H43	119.9
C9—C8—C7	120.19 (19)	C45—C44—C43	120.23 (18)
C9—C8—H8	119.9	C45—C44—H44	119.9
C7—C8—H8	119.9	C43—C44—H44	119.9
C8—C9—C10	120.09 (18)	C46—C45—C44	119.96 (16)
C8—C9—H9	120.0	C46—C45—H45	120.0
C10—C9—H9	120.0	C44—C45—H45	120.0
C9—C10—C11	120.3 (2)	C45—C46—C47	120.26 (18)
C9—C10—H10	119.8	C45—C46—H46	119.9
C11—C10—H10	119.8	C47—C46—H46	119.9
C10—C11—C6	120.36 (19)	C46—C47—C42	120.25 (17)
C10—C11—H11	119.8	C46—C47—H47	119.9
C6—C11—H11	119.8	C42—C47—H47	119.9
C13—C12—S2	106.41 (10)	C49—C48—S6	114.56 (10)
C13—C12—H12A	110.4	C49—C48—H48A	108.6
S2—C12—H12A	110.4	S6—C48—H48A	108.6
C13—C12—H12B	110.4	C49—C48—H48B	108.6
S2—C12—H12B	110.4	S6—C48—H48B	108.6
H12A—C12—H12B	108.6	H48A—C48—H48B	107.6
C18—C13—C14	119.14 (14)	C50—C49—C54	119.06 (16)
C18—C13—C12	120.21 (14)	C50—C49—C48	119.74 (15)
C14—C13—C12	120.65 (14)	C54—C49—C48	121.15 (15)
C15—C14—C13	120.52 (15)	C49—C50—C51	120.27 (17)
C15—C14—H14	119.7	C49—C50—H50	119.9
C13—C14—H14	119.7	C51—C50—H50	119.9
C16—C15—C14	120.10 (15)	C52—C51—C50	120.45 (18)
C16—C15—H15	120.0	C52—C51—H51	119.8
C14—C15—H15	120.0	C50—C51—H51	119.8
C17—C16—C15	119.65 (15)	C51—C52—C53	119.72 (18)
C17—C16—H16	120.2	C51—C52—H52	120.1
C15—C16—H16	120.2	C53—C52—H52	120.1
C16—C17—C18	120.48 (16)	C52—C53—C54	120.22 (18)
C16—C17—H17	119.8	C52—C53—H53	119.9
C18—C17—H17	119.8	C54—C53—H53	119.9
C13—C18—C17	120.11 (15)	C53—C54—C49	120.28 (17)
C13—C18—H18	119.9	C53—C54—H54	119.9
C17—C18—H18	119.9	C49—C54—H54	119.9
C20—S3—C23	102.97 (7)	C56—S7—C59	101.06 (7)
C21—S4—C30	101.96 (7)	C57—S8—C66	103.32 (7)
N3—C19—C20	177.89 (17)	N7—C55—C56	177.97 (17)
C21—C20—C19	120.39 (13)	C57—C56—C55	120.76 (13)
C21—C20—S3	120.19 (11)	C57—C56—S7	119.89 (11)
C19—C20—S3	119.42 (11)	C55—C56—S7	119.17 (11)
C20—C21—C22	121.17 (13)	C56—C57—C58	119.14 (13)
C20—C21—S4	118.96 (11)	C56—C57—S8	120.52 (11)
C22—C21—S4	119.76 (11)	C58—C57—S8	120.33 (11)
N4—C22—C21	177.77 (17)	N8—C58—C57	179.09 (18)
C24—C23—S3	106.87 (11)	C60—C59—S7	112.65 (10)
C24—C23—H23A	110.3	C60—C59—H59A	109.1
S3—C23—H23A	110.3	S7—C59—H59A	109.1
C24—C23—H23B	110.3	C60—C59—H59B	109.1
S3—C23—H23B	110.3	S7—C59—H59B	109.1
H23A—C23—H23B	108.6	H59A—C59—H59B	107.8
C25—C24—C29	119.12 (16)	C65—C60—C61	119.08 (15)
C25—C24—C23	120.16 (16)	C65—C60—C59	120.77 (14)
C29—C24—C23	120.72 (15)	C61—C60—C59	120.15 (15)
C26—C25—C24	120.08 (19)	C62—C61—C60	120.55 (17)
C26—C25—H25	120.0	C62—C61—H61	119.7
C24—C25—H25	120.0	C60—C61—H61	119.7
C27—C26—C25	120.42 (19)	C61—C62—C63	120.03 (17)
C27—C26—H26	119.8	C61—C62—H62	120.0
C25—C26—H26	119.8	C63—C62—H62	120.0
C28—C27—C26	120.00 (17)	C64—C63—C62	119.91 (16)
C28—C27—H27	120.0	C64—C63—H63	120.0
C26—C27—H27	120.0	C62—C63—H63	120.0
C27—C28—C29	119.8 (2)	C63—C64—C65	120.09 (17)
C27—C28—H28	120.1	C63—C64—H64	120.0
C29—C28—H28	120.1	C65—C64—H64	120.0
C28—C29—C24	120.55 (19)	C60—C65—C64	120.33 (16)
C28—C29—H29	119.7	C60—C65—H65	119.8
C24—C29—H29	119.7	C64—C65—H65	119.8
C31—C30—S4	114.44 (11)	C67—C66—S8	106.36 (10)
C31—C30—H30A	108.7	C67—C66—H66A	110.5
S4—C30—H30A	108.7	S8—C66—H66A	110.5
C31—C30—H30B	108.7	C67—C66—H66B	110.5
S4—C30—H30B	108.7	S8—C66—H66B	110.5
H30A—C30—H30B	107.6	H66A—C66—H66B	108.6
C32—C31—C36	118.47 (16)	C72—C67—C68	119.03 (14)
C32—C31—C30	120.35 (15)	C72—C67—C66	120.27 (14)
C36—C31—C30	121.15 (16)	C68—C67—C66	120.69 (14)
C31—C32—C33	120.96 (17)	C69—C68—C67	120.41 (15)
C31—C32—H32	119.5	C69—C68—H68	119.8
C33—C32—H32	119.5	C67—C68—H68	119.8
C34—C33—C32	119.96 (18)	C70—C69—C68	120.44 (15)
C34—C33—H33	120.0	C70—C69—H69	119.8
C32—C33—H33	120.0	C68—C69—H69	119.8
C33—C34—C35	119.48 (19)	C69—C70—C71	119.46 (15)
C33—C34—H34	120.3	C69—C70—H70	120.3
C35—C34—H34	120.3	C71—C70—H70	120.3
C36—C35—C34	120.73 (18)	C70—C71—C72	120.42 (16)
C36—C35—H35	119.6	C70—C71—H71	119.8
C34—C35—H35	119.6	C72—C71—H71	119.8
C35—C36—C31	120.39 (18)	C67—C72—C71	120.22 (15)
C35—C36—H36	119.8	C67—C72—H72	119.9
C31—C36—H36	119.8	C71—C72—H72	119.9

N1—C1—C2—C3	−157 (6)	N5—C37—C38—C39	115 (4)
N1—C1—C2—S1	27 (7)	N5—C37—C38—S5	−62 (4)
C5—S1—C2—C3	147.28 (12)	C41—S5—C38—C39	−177.17 (12)
C5—S1—C2—C1	−37.27 (13)	C41—S5—C38—C37	0.29 (14)
C1—C2—C3—C4	−2.7 (2)	C37—C38—C39—C40	1.3 (2)
S1—C2—C3—C4	172.69 (11)	S5—C38—C39—C40	178.72 (11)
C1—C2—C3—S2	178.99 (11)	C37—C38—C39—S6	178.82 (11)
S1—C2—C3—S2	−5.59 (17)	S5—C38—C39—S6	−3.72 (17)
C12—S2—C3—C2	−178.56 (12)	C48—S6—C39—C38	146.90 (12)
C12—S2—C3—C4	3.15 (14)	C48—S6—C39—C40	−35.53 (14)
C2—C3—C4—N2	−83 (14)	C38—C39—C40—N6	−136 (7)
S2—C3—C4—N2	95 (14)	S6—C39—C40—N6	47 (7)
C2—S1—C5—C6	−66.94 (12)	C38—S5—C41—C42	−177.29 (11)
S1—C5—C6—C11	−56.29 (18)	S5—C41—C42—C43	−123.57 (14)
S1—C5—C6—C7	124.99 (14)	S5—C41—C42—C47	55.67 (17)
C11—C6—C7—C8	−1.4 (3)	C47—C42—C43—C44	0.6 (2)
C5—C6—C7—C8	177.36 (15)	C41—C42—C43—C44	179.84 (15)
C6—C7—C8—C9	0.4 (3)	C42—C43—C44—C45	−1.4 (3)
C7—C8—C9—C10	0.7 (3)	C43—C44—C45—C46	1.0 (3)
C8—C9—C10—C11	−0.8 (3)	C44—C45—C46—C47	0.3 (3)
C9—C10—C11—C6	−0.2 (3)	C45—C46—C47—C42	−1.2 (3)
C7—C6—C11—C10	1.3 (3)	C43—C42—C47—C46	0.7 (2)
C5—C6—C11—C10	−177.45 (17)	C41—C42—C47—C46	−178.55 (15)
C3—S2—C12—C13	168.11 (11)	C39—S6—C48—C49	−64.92 (13)
S2—C12—C13—C18	−123.36 (14)	S6—C48—C49—C50	127.88 (14)
S2—C12—C13—C14	56.52 (17)	S6—C48—C49—C54	−54.68 (18)
C18—C13—C14—C15	−0.2 (2)	C54—C49—C50—C51	−0.7 (2)
C12—C13—C14—C15	179.91 (14)	C48—C49—C50—C51	176.74 (15)
C13—C14—C15—C16	−0.4 (2)	C49—C50—C51—C52	0.3 (3)
C14—C15—C16—C17	0.2 (2)	C50—C51—C52—C53	0.4 (3)
C15—C16—C17—C18	0.6 (3)	C51—C52—C53—C54	−0.5 (3)
C14—C13—C18—C17	1.0 (2)	C52—C53—C54—C49	0.0 (3)
C12—C13—C18—C17	−179.11 (15)	C50—C49—C54—C53	0.6 (2)
C16—C17—C18—C13	−1.2 (3)	C48—C49—C54—C53	−176.85 (15)
N3—C19—C20—C21	125 (5)	N7—C55—C56—C57	176 (100)
N3—C19—C20—S3	−54 (5)	N7—C55—C56—S7	1 (5)
C23—S3—C20—C21	−173.87 (12)	C59—S7—C56—C57	142.08 (12)
C23—S3—C20—C19	5.80 (14)	C59—S7—C56—C55	−42.88 (13)
C19—C20—C21—C22	0.3 (2)	C55—C56—C57—C58	0.0 (2)
S3—C20—C21—C22	180.00 (11)	S7—C56—C57—C58	174.96 (11)
C19—C20—C21—S4	176.63 (11)	C55—C56—C57—S8	179.45 (11)
S3—C20—C21—S4	−3.70 (17)	S7—C56—C57—S8	−5.59 (17)
C30—S4—C21—C20	148.59 (12)	C66—S8—C57—C56	170.38 (12)
C30—S4—C21—C22	−35.06 (14)	C66—S8—C57—C58	−10.18 (14)
C20—C21—C22—N4	−159 (5)	C56—C57—C58—N8	12 (12)
S4—C21—C22—N4	25 (5)	S8—C57—C58—N8	−167 (100)
C20—S3—C23—C24	−176.02 (11)	C56—S7—C59—C60	−67.55 (12)
S3—C23—C24—C25	−125.89 (14)	S7—C59—C60—C65	113.72 (14)
S3—C23—C24—C29	54.22 (18)	S7—C59—C60—C61	−66.61 (17)
C29—C24—C25—C26	0.7 (2)	C65—C60—C61—C62	0.4 (2)
C23—C24—C25—C26	−179.18 (15)	C59—C60—C61—C62	−179.27 (15)
C24—C25—C26—C27	−0.9 (3)	C60—C61—C62—C63	−0.1 (3)
C25—C26—C27—C28	0.5 (3)	C61—C62—C63—C64	0.1 (3)
C26—C27—C28—C29	0.1 (3)	C62—C63—C64—C65	−0.4 (3)
C27—C28—C29—C24	−0.2 (3)	C61—C60—C65—C64	−0.6 (2)
C25—C24—C29—C28	−0.2 (2)	C59—C60—C65—C64	179.03 (15)
C23—C24—C29—C28	179.73 (16)	C63—C64—C65—C60	0.6 (3)
C21—S4—C30—C31	−62.35 (13)	C57—S8—C66—C67	179.70 (10)
S4—C30—C31—C32	124.96 (14)	S8—C66—C67—C72	−122.46 (14)
S4—C30—C31—C36	−56.97 (18)	S8—C66—C67—C68	58.74 (17)
C36—C31—C32—C33	−0.7 (2)	C72—C67—C68—C69	−0.4 (2)
C30—C31—C32—C33	177.41 (14)	C66—C67—C68—C69	178.43 (14)
C31—C32—C33—C34	0.4 (3)	C67—C68—C69—C70	−0.5 (2)
C32—C33—C34—C35	0.0 (3)	C68—C69—C70—C71	0.6 (3)
C33—C34—C35—C36	0.0 (3)	C69—C70—C71—C72	0.3 (3)
C34—C35—C36—C31	−0.3 (3)	C68—C67—C72—C71	1.3 (2)
C32—C31—C36—C35	0.6 (2)	C66—C67—C72—C71	−177.55 (15)
C30—C31—C36—C35	−177.45 (16)	C70—C71—C72—C67	−1.3 (3)

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