Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9H-carbazole]: isostructurality, modularity and order-disorder theory

During a systematic investigation of the crystallization behaviour of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9H-carbazole] (I), six single crystalline solvates were obtained and characterized by X-ray diffraction at 100 K. The structure of the hemi-2-butanone (MEK) solvate contains two crystallographically independent molecules of (I) related by pseudo-inversion symmetry. The structure is polytypic and composed of non-polar (I) layers and polar solvent layers. It can be described according to an extended order-disorder (OD) theory with relaxed vicinity condition. The observed polytype is of a maximum degree of order (MDO). Layer triples of the second MDO polytype are shown by twinning by inversion. The mono-benzene and mono-toluene solvates are isostructural. Whereas the (I) layers are isostructural to those of the idealized description of the hemi-MEK solvate, the solvent layers are non-polar, resulting in a fully ordered structure. The toluene molecule is ordered, the benzene molecule features disorder. The (I) layers in the sesqui-dioxane and sesqui-benzene solvates are isostructural and unrelated to those in the hemi-MEK, mono-benzene and mono-toluene solvates. The solvent layers are isopointal in both sesqui-solvates, but the stacking differs significantly. The hemi-dideuterodichloromethane (DCM-d₂) solvate is made up of two kinds of (I) rods, spaced by DCM-d₂ molecules. Rods of one kind are similar to analogous rods in the sesqui-dioxane and the sesqui-benzene solvates, whereas rods of the other kind are only remotely related to rods in the hemi-MEK solvate.

Computing details

Figures

(hemi_mek)

Crystal data

C48H32N4O0.5S3	F(000) = 1600
Mr = 769	Dx = 1.363 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2yb	Cell parameters from 33969 reflections
a = 8.9004 (5) Å	θ = 2.4–28.2°
b = 37.1950 (17) Å	µ = 0.24 mm^−1
c = 11.6645 (6) Å	T = 100 K
β = 104.005 (3)°	Block, clear yellow
V = 3746.8 (3) Å^3	0.40 × 0.35 × 0.12 mm
Z = 4

Data collection

Bruker KAPPA APEX II CCD diffractometer	18431 independent reflections
Radiation source: X-ray tube	16044 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.051
ω and π scans	θmax = 28.3°, θmin = 1.1°
Absorption correction: multi-scan SADABS	h = −10→11
Tmin = 0.91, Tmax = 0.97	k = −49→49
63184 measured reflections	l = −15→15

Refinement

Refinement on F	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.056	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0001F^2)
wR(F^2) = 0.071	(Δ/σ)max = 0.049
S = 2.27	Δρmax = 0.50 e Å^−3
18431 reflections	Δρmin = −0.41 e Å^−3
1001 parameters	Absolute structure: 9015 of Friedel pairs used in the refinement
0 restraints	Absolute structure parameter: 0.47 (5)
257 constraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
S1	0.84086 (10)	0.77650 (2)	0.19897 (7)	0.0169 (2)
S2	0.95556 (10)	0.67176 (2)	0.06613 (8)	0.0188 (3)
S3	1.02574 (11)	0.78213 (2)	0.58257 (7)	0.0233 (3)
N1	0.9745 (3)	0.71718 (7)	0.2731 (2)	0.0196 (9)
N2	0.9886 (3)	0.73775 (7)	0.3720 (2)	0.0194 (9)
N3	0.4646 (3)	0.85421 (7)	−0.1924 (2)	0.0189 (9)
N4	0.5260 (3)	0.92147 (7)	0.0864 (2)	0.0168 (9)
C1	0.9030 (4)	0.73328 (8)	0.1749 (3)	0.0157 (10)
C2	0.9228 (4)	0.76965 (8)	0.3476 (3)	0.0152 (10)
C3	0.8802 (4)	0.71508 (8)	0.0632 (3)	0.0134 (10)
C4	0.8015 (4)	0.72454 (8)	−0.0488 (3)	0.0166 (10)
C5	0.7993 (4)	0.69608 (9)	−0.1316 (3)	0.0219 (11)
C6	0.8789 (4)	0.66638 (9)	−0.0813 (3)	0.0236 (12)
C7	0.9327 (4)	0.79569 (8)	0.4417 (3)	0.0165 (10)
C8	0.8903 (4)	0.83178 (9)	0.4404 (3)	0.0172 (10)
C9	0.9369 (4)	0.84747 (9)	0.5538 (3)	0.0216 (11)
C10	1.0084 (4)	0.82419 (10)	0.6379 (3)	0.0252 (12)
C11	0.7170 (4)	0.75902 (8)	−0.0847 (3)	0.0163 (10)
C12	0.7951 (4)	0.79205 (8)	−0.0807 (3)	0.0167 (10)
C13	0.7114 (4)	0.82353 (9)	−0.1153 (3)	0.0181 (10)
C14	0.5534 (4)	0.82222 (8)	−0.1548 (3)	0.0171 (10)
C15	0.4756 (4)	0.78949 (9)	−0.1617 (3)	0.0199 (11)
C16	0.5574 (4)	0.75841 (9)	−0.1268 (3)	0.0192 (11)
C17	0.8021 (4)	0.85194 (8)	0.3365 (3)	0.0167 (10)
C18	0.6457 (4)	0.84394 (9)	0.2857 (3)	0.0172 (10)
C19	0.5589 (4)	0.86619 (8)	0.2008 (3)	0.0156 (10)
C20	0.6228 (4)	0.89719 (8)	0.1631 (3)	0.0166 (10)
C21	0.7788 (4)	0.90432 (8)	0.2067 (3)	0.0194 (11)
C22	0.8679 (4)	0.88192 (8)	0.2938 (3)	0.0201 (11)
C23	0.3294 (4)	0.86405 (8)	−0.1590 (3)	0.0142 (10)
C24	0.2668 (4)	0.84948 (9)	−0.0707 (3)	0.0179 (10)
C25	0.1314 (4)	0.86475 (9)	−0.0540 (3)	0.0208 (11)
C26	0.0626 (4)	0.89394 (9)	−0.1218 (3)	0.0221 (12)
C27	0.1281 (4)	0.90857 (9)	−0.2082 (3)	0.0193 (11)
C28	0.2601 (4)	0.89346 (8)	−0.2287 (3)	0.0170 (11)
C29	0.3559 (4)	0.90119 (9)	−0.3109 (3)	0.0182 (11)
C30	0.3437 (5)	0.92573 (8)	−0.4014 (3)	0.0221 (12)
C31	0.4534 (5)	0.92510 (9)	−0.4687 (3)	0.0283 (14)
C32	0.5760 (5)	0.90042 (9)	−0.4424 (3)	0.0237 (12)
C33	0.5915 (4)	0.87587 (9)	−0.3512 (3)	0.0192 (11)
C34	0.4788 (4)	0.87628 (8)	−0.2860 (3)	0.0171 (10)
C35	0.5595 (4)	0.93935 (8)	−0.0109 (3)	0.0180 (10)
C36	0.6852 (5)	0.93443 (9)	−0.0617 (3)	0.0239 (12)
C37	0.6896 (5)	0.95562 (9)	−0.1592 (3)	0.0281 (13)
C38	0.5734 (4)	0.98083 (9)	−0.2049 (3)	0.0249 (12)
C39	0.4488 (5)	0.98456 (9)	−0.1542 (3)	0.0218 (12)
C40	0.4420 (4)	0.96412 (8)	−0.0564 (3)	0.0185 (11)
C41	0.3302 (4)	0.96183 (8)	0.0164 (3)	0.0186 (11)
C42	0.1944 (4)	0.98069 (9)	0.0168 (3)	0.0225 (12)
C43	0.1166 (4)	0.97310 (9)	0.1047 (3)	0.0243 (12)
C44	0.1800 (4)	0.94767 (10)	0.1934 (3)	0.0265 (12)
C45	0.3119 (4)	0.92869 (9)	0.1942 (3)	0.0196 (11)
C46	0.3860 (4)	0.93555 (9)	0.1035 (3)	0.0176 (10)
S4	0.65868 (10)	0.22287 (2)	−0.16864 (7)	0.0171 (2)
S5	0.77176 (10)	0.32731 (2)	−0.30278 (8)	0.0187 (3)
S6	0.84824 (11)	0.21868 (2)	0.21481 (8)	0.0238 (3)
N5	0.7974 (3)	0.28188 (7)	−0.0961 (2)	0.0207 (9)
N6	0.8083 (4)	0.26142 (7)	0.0028 (2)	0.0205 (10)
N7	0.2862 (3)	0.14455 (7)	−0.5626 (2)	0.0144 (8)
N8	0.3379 (3)	0.07827 (7)	−0.2720 (2)	0.0167 (9)
C47	0.7226 (4)	0.26568 (8)	−0.1917 (3)	0.0140 (10)
C48	0.7419 (4)	0.22995 (8)	−0.0191 (3)	0.0158 (10)
C49	0.6991 (4)	0.28398 (8)	−0.3064 (3)	0.0176 (11)
C50	0.6194 (4)	0.27441 (8)	−0.4185 (3)	0.0151 (10)
C51	0.6184 (4)	0.30235 (9)	−0.5006 (3)	0.0217 (11)
C52	0.6961 (4)	0.33224 (9)	−0.4508 (3)	0.0221 (12)
C53	0.7524 (4)	0.20441 (8)	0.0772 (3)	0.0154 (10)
C54	0.7097 (4)	0.16894 (9)	0.0765 (3)	0.0174 (10)
C55	0.7561 (4)	0.15374 (10)	0.1918 (3)	0.0229 (12)
C56	0.8316 (4)	0.17774 (10)	0.2757 (3)	0.0236 (12)
C57	0.5370 (4)	0.23981 (8)	−0.4538 (3)	0.0156 (10)
C58	0.6148 (4)	0.20712 (8)	−0.4487 (3)	0.0196 (11)
C59	0.5326 (4)	0.17572 (9)	−0.4844 (3)	0.0184 (11)
C60	0.3714 (4)	0.17674 (8)	−0.5265 (3)	0.0135 (9)
C61	0.2944 (4)	0.20911 (8)	−0.5323 (3)	0.0163 (10)
C62	0.3776 (4)	0.24058 (9)	−0.4950 (3)	0.0164 (10)
C63	0.6164 (4)	0.14743 (8)	−0.0245 (3)	0.0158 (10)
C64	0.4660 (4)	0.15703 (8)	−0.0783 (3)	0.0150 (10)
C65	0.3745 (4)	0.13517 (8)	−0.1651 (3)	0.0146 (10)
C66	0.4343 (4)	0.10257 (8)	−0.1914 (3)	0.0159 (10)
C67	0.5858 (4)	0.09321 (9)	−0.1389 (3)	0.0202 (11)
C68	0.6772 (4)	0.11551 (9)	−0.0558 (3)	0.0192 (11)
C69	0.1517 (4)	0.13461 (8)	−0.5293 (3)	0.0152 (10)
C70	0.0890 (4)	0.14931 (8)	−0.4427 (3)	0.0172 (10)
C71	−0.0492 (4)	0.13449 (9)	−0.4261 (3)	0.0205 (11)
C72	−0.1204 (5)	0.10551 (9)	−0.4968 (3)	0.0234 (12)
C73	−0.0576 (4)	0.09074 (9)	−0.5834 (3)	0.0220 (11)
C74	0.0818 (4)	0.10553 (8)	−0.6008 (3)	0.0150 (10)
C75	0.1779 (4)	0.09770 (8)	−0.6801 (3)	0.0162 (10)
C76	0.1677 (5)	0.07258 (9)	−0.7723 (3)	0.0209 (11)
C77	0.2798 (5)	0.07279 (9)	−0.8357 (3)	0.0246 (12)
C78	0.4023 (5)	0.09771 (9)	−0.8114 (4)	0.0265 (13)
C79	0.4140 (4)	0.12260 (9)	−0.7204 (3)	0.0231 (12)
C80	0.3040 (4)	0.12222 (8)	−0.6561 (3)	0.0153 (10)
C81	0.3759 (4)	0.06106 (8)	−0.3670 (3)	0.0168 (10)
C82	0.5033 (5)	0.06549 (9)	−0.4143 (3)	0.0227 (12)
C83	0.5092 (5)	0.04578 (9)	−0.5129 (3)	0.0241 (12)
C84	0.3909 (5)	0.02207 (9)	−0.5661 (3)	0.0234 (12)
C85	0.2646 (5)	0.01723 (8)	−0.5189 (3)	0.0203 (11)
C86	0.2553 (4)	0.03694 (8)	−0.4175 (3)	0.0186 (10)
C87	0.1421 (4)	0.03948 (9)	−0.3488 (3)	0.0208 (11)
C88	0.0008 (4)	0.02241 (10)	−0.3542 (4)	0.0290 (13)
C89	−0.0799 (5)	0.02995 (11)	−0.2701 (4)	0.0341 (15)
C90	−0.0241 (4)	0.05516 (10)	−0.1826 (3)	0.0269 (12)
C91	0.1166 (4)	0.07302 (9)	−0.1740 (3)	0.0238 (12)
C92	0.1964 (4)	0.06513 (9)	−0.2595 (3)	0.0202 (11)
O1	0.9126 (3)	0.99483 (7)	0.2972 (2)	0.0355 (10)
C93	0.7298 (5)	0.97008 (9)	0.3931 (3)	0.0280 (13)
C94	0.7798 (4)	0.99245 (9)	0.3001 (3)	0.0256 (12)
C95	0.6504 (5)	1.01202 (9)	0.2145 (3)	0.0275 (13)
C96	0.7029 (5)	1.03032 (10)	0.1152 (4)	0.0344 (14)
H5	0.747362	0.697666	−0.213827	0.0263*
H6	0.890365	0.644929	−0.124126	0.0283*
H9	0.91944	0.872269	0.569391	0.0259*
H10	1.045487	0.830462	0.719728	0.0303*
H12	0.905941	0.792915	−0.05415	0.02*
H13	0.76439	0.846139	−0.111474	0.0218*
H15	0.365127	0.788647	−0.190759	0.0239*
H16	0.503235	0.735932	−0.131719	0.023*
H18	0.59947	0.822904	0.310356	0.0207*
H19	0.452352	0.860376	0.166667	0.0187*
H21	0.825726	0.924472	0.177488	0.0233*
H22	0.975666	0.887155	0.324891	0.0241*
H24	0.315448	0.829643	−0.023294	0.0215*
H25	0.084348	0.855071	0.005198	0.025*
H26	−0.031012	0.904069	−0.108722	0.0265*
H27	0.08144	0.929042	−0.253138	0.0232*
H30	0.26094	0.942955	−0.417764	0.0266*
H31	0.444953	0.941601	−0.53323	0.0339*
H32	0.651354	0.900565	−0.488971	0.0284*
H33	0.676297	0.859199	−0.333317	0.023*
H36	0.764948	0.917183	−0.030679	0.0287*
H37	0.774413	0.952917	−0.196053	0.0337*
H38	0.580227	0.995475	−0.271232	0.0298*
H39	0.367349	1.001255	−0.186735	0.0261*
H42	0.155306	0.998542	−0.042376	0.027*
H43	0.021035	0.985042	0.104802	0.0291*
H44	0.128307	0.943564	0.255565	0.0317*
H45	0.352194	0.911329	0.254757	0.0235*
H51	0.568124	0.300486	−0.583016	0.0261*
H52	0.707047	0.353634	−0.494087	0.0265*
H55	0.736533	0.129197	0.209171	0.0275*
H56	0.869964	0.172152	0.357945	0.0283*
H58	0.725363	0.206319	−0.420296	0.0236*
H59	0.586491	0.153217	−0.480297	0.022*
H61	0.183985	0.210016	−0.561838	0.0196*
H62	0.323473	0.263017	−0.497962	0.0197*
H64	0.423903	0.178957	−0.055894	0.0181*
H65	0.272144	0.142549	−0.205764	0.0175*
H67	0.627612	0.0711	−0.160231	0.0243*
H68	0.782342	0.108987	−0.019729	0.0231*
H70	0.138437	0.169059	−0.395246	0.0206*
H71	−0.095428	0.14413	−0.366456	0.0245*
H72	−0.215158	0.095798	−0.484304	0.0281*
H73	−0.107178	0.070941	−0.630493	0.0265*
H76	0.083999	0.055613	−0.790582	0.0251*
H77	0.274211	0.055544	−0.89784	0.0296*
H78	0.477997	0.097568	−0.857652	0.0317*
H79	0.497392	0.139657	−0.703155	0.0277*
H82	0.585041	0.081835	−0.379308	0.0273*
H83	0.597276	0.048372	−0.546245	0.0289*
H84	0.397655	0.009107	−0.635848	0.0281*
H85	0.184119	0.000673	−0.55447	0.0244*
H88	−0.039873	0.005508	−0.416144	0.0349*
H89	−0.17542	0.017678	−0.272091	0.0409*
H90	−0.083664	0.060514	−0.126269	0.0323*
H91	0.15614	0.089938	−0.111867	0.0286*
H931	0.642519	0.955514	0.356024	0.0336*
H932	0.813802	0.954868	0.43212	0.0336*
H933	0.701518	0.985703	0.449912	0.0336*
H951	0.605228	1.029482	0.256711	0.033*
H952	0.568614	0.995401	0.182112	0.033*
H961	0.615832	1.041711	0.062988	0.0413*
H962	0.779709	1.048097	0.147356	0.0413*
H963	0.746309	1.012787	0.072099	0.0413*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.0189 (5)	0.0154 (4)	0.0146 (4)	0.0036 (3)	0.0005 (3)	0.0034 (3)
S2	0.0153 (4)	0.0158 (4)	0.0262 (4)	0.0022 (3)	0.0066 (4)	0.0021 (3)
S3	0.0189 (5)	0.0308 (5)	0.0159 (4)	−0.0026 (4)	−0.0039 (3)	0.0091 (3)
N1	0.0186 (16)	0.0192 (14)	0.0216 (15)	0.0036 (12)	0.0059 (12)	0.0083 (12)
N2	0.0194 (16)	0.0215 (14)	0.0151 (14)	0.0042 (12)	−0.0003 (12)	0.0025 (11)
N3	0.0160 (16)	0.0205 (14)	0.0194 (14)	0.0035 (12)	0.0030 (12)	0.0084 (11)
N4	0.0155 (16)	0.0149 (13)	0.0217 (15)	0.0010 (11)	0.0077 (12)	0.0015 (11)
C1	0.0113 (17)	0.0137 (15)	0.0229 (17)	0.0001 (12)	0.0056 (14)	0.0037 (12)
C2	0.0078 (16)	0.0193 (16)	0.0184 (16)	−0.0011 (12)	0.0029 (13)	0.0078 (12)
C3	0.0048 (15)	0.0125 (15)	0.0235 (17)	0.0008 (12)	0.0047 (13)	0.0029 (12)
C4	0.0118 (17)	0.0191 (16)	0.0199 (16)	−0.0030 (13)	0.0057 (13)	0.0006 (13)
C5	0.021 (2)	0.0203 (17)	0.0248 (19)	−0.0039 (15)	0.0067 (16)	−0.0014 (14)
C6	0.021 (2)	0.0237 (18)	0.0293 (19)	−0.0028 (15)	0.0115 (16)	−0.0071 (15)
C7	0.0125 (17)	0.0197 (16)	0.0186 (16)	0.0014 (13)	0.0061 (14)	0.0064 (13)
C8	0.0067 (16)	0.0287 (18)	0.0158 (16)	0.0017 (13)	0.0018 (13)	−0.0001 (13)
C9	0.0177 (19)	0.0231 (17)	0.0253 (18)	0.0004 (14)	0.0076 (15)	−0.0041 (14)
C10	0.026 (2)	0.039 (2)	0.0118 (16)	−0.0062 (17)	0.0058 (15)	−0.0015 (15)
C11	0.0190 (19)	0.0184 (15)	0.0135 (16)	0.0011 (14)	0.0078 (14)	0.0017 (12)
C12	0.0095 (17)	0.0190 (15)	0.0199 (17)	0.0002 (13)	0.0004 (13)	0.0004 (13)
C13	0.0174 (18)	0.0172 (16)	0.0178 (16)	−0.0036 (14)	0.0002 (14)	0.0048 (13)
C14	0.0178 (18)	0.0207 (17)	0.0131 (15)	0.0069 (14)	0.0041 (13)	0.0077 (13)
C15	0.0123 (18)	0.0226 (16)	0.0242 (18)	0.0001 (14)	0.0032 (14)	0.0063 (14)
C16	0.0132 (18)	0.0173 (16)	0.0256 (18)	−0.0034 (13)	0.0019 (15)	−0.0024 (13)
C17	0.0155 (18)	0.0173 (15)	0.0185 (16)	0.0060 (13)	0.0062 (14)	−0.0024 (12)
C18	0.0132 (17)	0.0213 (16)	0.0166 (16)	−0.0002 (13)	0.0026 (13)	0.0015 (13)
C19	0.0123 (17)	0.0181 (15)	0.0163 (16)	−0.0004 (13)	0.0032 (13)	−0.0028 (12)
C20	0.0168 (18)	0.0183 (15)	0.0151 (15)	0.0048 (13)	0.0046 (13)	−0.0008 (12)
C21	0.0181 (18)	0.0174 (15)	0.0229 (17)	−0.0029 (13)	0.0054 (14)	0.0055 (13)
C22	0.0098 (17)	0.0191 (16)	0.0294 (19)	0.0009 (13)	0.0013 (14)	0.0035 (13)
C23	0.0099 (16)	0.0178 (15)	0.0147 (15)	−0.0003 (12)	0.0022 (13)	0.0012 (12)
C24	0.0189 (19)	0.0235 (17)	0.0117 (15)	−0.0037 (14)	0.0044 (14)	0.0027 (13)
C25	0.0183 (19)	0.0249 (18)	0.0201 (18)	−0.0080 (15)	0.0062 (15)	−0.0022 (14)
C26	0.0151 (19)	0.0241 (17)	0.0298 (19)	0.0022 (14)	0.0107 (16)	−0.0027 (15)
C27	0.0190 (19)	0.0163 (16)	0.0250 (18)	0.0038 (14)	0.0100 (15)	0.0031 (13)
C28	0.0195 (19)	0.0151 (15)	0.0181 (16)	0.0013 (13)	0.0080 (14)	0.0000 (12)
C29	0.0192 (19)	0.0178 (16)	0.0179 (17)	0.0026 (14)	0.0050 (14)	0.0020 (13)
C30	0.029 (2)	0.0153 (15)	0.0245 (18)	0.0073 (14)	0.0113 (16)	0.0064 (13)
C31	0.048 (3)	0.0196 (17)	0.0216 (19)	0.0006 (17)	0.0167 (19)	0.0028 (15)
C32	0.032 (2)	0.0239 (17)	0.0207 (18)	0.0019 (16)	0.0161 (16)	0.0041 (14)
C33	0.0170 (19)	0.0211 (16)	0.0239 (18)	0.0004 (14)	0.0138 (15)	0.0049 (13)
C34	0.0170 (18)	0.0179 (15)	0.0204 (17)	0.0002 (13)	0.0123 (14)	0.0016 (13)
C35	0.0213 (19)	0.0167 (15)	0.0181 (16)	0.0004 (14)	0.0090 (14)	0.0022 (13)
C36	0.023 (2)	0.0233 (17)	0.0281 (19)	0.0051 (15)	0.0121 (16)	0.0033 (15)
C37	0.029 (2)	0.0270 (19)	0.033 (2)	0.0030 (16)	0.0169 (18)	0.0082 (16)
C38	0.028 (2)	0.0217 (17)	0.0256 (19)	−0.0036 (15)	0.0069 (17)	0.0035 (14)
C39	0.017 (2)	0.0243 (18)	0.0217 (19)	−0.0006 (15)	−0.0002 (15)	0.0010 (14)
C40	0.0179 (19)	0.0169 (15)	0.0187 (17)	0.0004 (13)	0.0008 (14)	−0.0013 (13)
C41	0.0169 (18)	0.0164 (15)	0.0212 (17)	0.0022 (13)	0.0022 (14)	0.0009 (13)
C42	0.020 (2)	0.0148 (15)	0.032 (2)	0.0009 (14)	0.0049 (16)	0.0048 (14)
C43	0.0096 (18)	0.0258 (19)	0.036 (2)	0.0027 (14)	0.0032 (15)	−0.0042 (16)
C44	0.018 (2)	0.0322 (19)	0.032 (2)	−0.0030 (16)	0.0125 (16)	−0.0043 (16)
C45	0.0183 (19)	0.0222 (17)	0.0204 (18)	0.0005 (14)	0.0089 (15)	−0.0011 (14)
C46	0.0115 (17)	0.0210 (16)	0.0210 (17)	0.0013 (13)	0.0056 (14)	−0.0001 (13)
S4	0.0173 (4)	0.0165 (4)	0.0161 (4)	−0.0040 (3)	0.0013 (3)	−0.0030 (3)
S5	0.0163 (4)	0.0149 (4)	0.0262 (4)	−0.0032 (3)	0.0076 (4)	−0.0037 (3)
S6	0.0202 (5)	0.0310 (5)	0.0166 (4)	0.0038 (4)	−0.0023 (3)	−0.0091 (4)
N5	0.0185 (16)	0.0230 (14)	0.0201 (15)	−0.0042 (13)	0.0037 (12)	−0.0050 (12)
N6	0.0240 (17)	0.0194 (14)	0.0200 (15)	−0.0038 (12)	0.0089 (13)	−0.0104 (12)
N7	0.0113 (14)	0.0160 (13)	0.0159 (13)	0.0019 (11)	0.0037 (11)	−0.0031 (10)
N8	0.0131 (15)	0.0208 (14)	0.0173 (14)	−0.0028 (11)	0.0058 (12)	−0.0046 (11)
C47	0.0091 (17)	0.0140 (14)	0.0194 (16)	−0.0027 (12)	0.0047 (13)	−0.0074 (12)
C48	0.0139 (17)	0.0215 (16)	0.0105 (14)	−0.0005 (13)	0.0000 (13)	−0.0030 (12)
C49	0.0198 (18)	0.0099 (14)	0.0249 (18)	0.0000 (13)	0.0091 (15)	0.0005 (12)
C50	0.0088 (16)	0.0176 (15)	0.0208 (17)	−0.0012 (12)	0.0073 (13)	−0.0080 (13)
C51	0.021 (2)	0.0251 (17)	0.0185 (17)	−0.0033 (15)	0.0044 (15)	−0.0025 (14)
C52	0.023 (2)	0.0191 (17)	0.0273 (19)	−0.0001 (14)	0.0112 (16)	−0.0017 (14)
C53	0.0101 (17)	0.0253 (17)	0.0088 (14)	0.0033 (13)	−0.0016 (12)	−0.0038 (12)
C54	0.0169 (18)	0.0215 (16)	0.0143 (15)	0.0032 (14)	0.0047 (13)	−0.0034 (13)
C55	0.025 (2)	0.037 (2)	0.0052 (15)	0.0050 (16)	0.0009 (14)	0.0004 (14)
C56	0.0166 (19)	0.039 (2)	0.0129 (16)	0.0046 (16)	0.0000 (14)	−0.0006 (15)
C57	0.0159 (18)	0.0152 (15)	0.0163 (16)	−0.0019 (13)	0.0050 (14)	0.0011 (12)
C58	0.0130 (18)	0.0194 (16)	0.0249 (18)	0.0002 (14)	0.0014 (15)	−0.0029 (13)
C59	0.0177 (18)	0.0148 (15)	0.0237 (18)	0.0002 (13)	0.0073 (14)	−0.0004 (13)
C60	0.0140 (17)	0.0172 (15)	0.0094 (14)	0.0025 (13)	0.0029 (12)	−0.0014 (12)
C61	0.0104 (17)	0.0201 (15)	0.0168 (16)	−0.0030 (13)	0.0001 (13)	−0.0006 (13)
C62	0.0134 (18)	0.0171 (15)	0.0187 (17)	0.0014 (13)	0.0038 (14)	−0.0052 (13)
C63	0.0142 (17)	0.0184 (15)	0.0154 (16)	−0.0004 (13)	0.0050 (13)	0.0004 (12)
C64	0.0202 (19)	0.0133 (14)	0.0121 (15)	0.0032 (13)	0.0047 (13)	0.0001 (11)
C65	0.0087 (16)	0.0238 (16)	0.0114 (15)	0.0008 (13)	0.0027 (12)	0.0014 (12)
C66	0.0125 (17)	0.0179 (15)	0.0175 (16)	−0.0049 (13)	0.0040 (13)	−0.0034 (12)
C67	0.0147 (18)	0.0204 (16)	0.0252 (18)	0.0015 (14)	0.0041 (14)	−0.0062 (14)
C68	0.0137 (18)	0.0222 (16)	0.0207 (17)	0.0033 (14)	0.0020 (14)	0.0012 (13)
C69	0.0139 (17)	0.0154 (15)	0.0145 (15)	0.0019 (13)	−0.0002 (13)	0.0007 (12)
C70	0.0123 (17)	0.0187 (16)	0.0174 (16)	0.0030 (13)	−0.0026 (13)	0.0019 (13)
C71	0.023 (2)	0.0218 (16)	0.0185 (17)	0.0033 (15)	0.0091 (15)	0.0027 (13)
C72	0.023 (2)	0.0232 (17)	0.0267 (19)	−0.0051 (15)	0.0109 (16)	0.0045 (14)
C73	0.0187 (19)	0.0208 (17)	0.0250 (19)	−0.0002 (15)	0.0020 (15)	0.0012 (14)
C74	0.0148 (17)	0.0137 (15)	0.0136 (15)	0.0003 (12)	−0.0020 (13)	0.0023 (12)
C75	0.0203 (19)	0.0163 (16)	0.0113 (15)	0.0037 (13)	0.0022 (13)	−0.0001 (12)
C76	0.025 (2)	0.0193 (16)	0.0165 (16)	−0.0029 (14)	0.0007 (15)	−0.0031 (13)
C77	0.030 (2)	0.0174 (17)	0.028 (2)	−0.0044 (15)	0.0112 (17)	−0.0105 (14)
C78	0.027 (2)	0.0167 (17)	0.040 (2)	0.0001 (15)	0.0163 (19)	−0.0030 (15)
C79	0.023 (2)	0.0179 (16)	0.029 (2)	−0.0010 (15)	0.0079 (16)	0.0015 (14)
C80	0.0187 (18)	0.0140 (15)	0.0111 (15)	0.0032 (13)	−0.0008 (13)	−0.0038 (12)
C81	0.0198 (19)	0.0138 (15)	0.0146 (16)	0.0041 (13)	−0.0001 (14)	−0.0001 (12)
C82	0.029 (2)	0.0157 (16)	0.0237 (18)	−0.0019 (15)	0.0061 (16)	−0.0019 (14)
C83	0.022 (2)	0.0241 (18)	0.0289 (19)	0.0030 (15)	0.0121 (16)	0.0029 (15)
C84	0.031 (2)	0.0170 (16)	0.0246 (19)	0.0014 (15)	0.0105 (17)	−0.0034 (14)
C85	0.024 (2)	0.0145 (16)	0.0191 (17)	0.0004 (14)	−0.0004 (15)	−0.0046 (13)
C86	0.0210 (19)	0.0122 (15)	0.0188 (17)	0.0001 (13)	−0.0025 (14)	0.0021 (12)
C87	0.0153 (18)	0.0215 (17)	0.0222 (18)	0.0068 (14)	−0.0022 (14)	0.0060 (13)
C88	0.016 (2)	0.0268 (19)	0.040 (2)	−0.0034 (15)	−0.0011 (17)	0.0073 (17)
C89	0.019 (2)	0.037 (2)	0.050 (3)	−0.0018 (18)	0.0156 (19)	0.0093 (19)
C90	0.017 (2)	0.0310 (19)	0.036 (2)	0.0010 (15)	0.0122 (17)	0.0104 (16)
C91	0.0179 (19)	0.0274 (18)	0.028 (2)	0.0013 (15)	0.0100 (16)	0.0029 (15)
C92	0.0151 (19)	0.0196 (16)	0.0249 (18)	0.0023 (14)	0.0029 (15)	0.0059 (14)
O1	0.0230 (16)	0.0493 (16)	0.0384 (16)	−0.0010 (13)	0.0156 (13)	−0.0018 (13)
C93	0.033 (2)	0.0265 (18)	0.0240 (19)	−0.0010 (16)	0.0068 (17)	0.0007 (15)
C94	0.027 (2)	0.0238 (17)	0.0267 (19)	−0.0061 (15)	0.0066 (16)	−0.0094 (14)
C95	0.024 (2)	0.0264 (18)	0.033 (2)	−0.0044 (16)	0.0076 (17)	−0.0090 (15)
C96	0.034 (2)	0.035 (2)	0.036 (2)	−0.0074 (18)	0.0122 (19)	−0.0019 (17)

Geometric parameters (Å, º)

S1—C1	1.745 (3)	N5—N6	1.366 (4)
S1—C2	1.729 (3)	N5—C47	1.301 (4)
S2—C3	1.742 (3)	N6—C48	1.308 (4)
S2—C6	1.701 (4)	N7—C60	1.425 (4)
S3—C7	1.727 (3)	N7—C69	1.395 (5)
S3—C10	1.714 (4)	N7—C80	1.409 (4)
N1—N2	1.365 (4)	N8—C66	1.430 (4)
N1—C1	1.312 (4)	N8—C81	1.390 (5)
N2—C2	1.323 (4)	N8—C92	1.391 (5)
N3—C14	1.437 (4)	C47—C49	1.470 (5)
N3—C23	1.400 (5)	C48—C53	1.457 (4)
N3—C34	1.396 (4)	C49—C50	1.375 (4)
N4—C20	1.409 (4)	C50—C51	1.412 (5)
N4—C35	1.408 (5)	C50—C57	1.489 (4)
N4—C46	1.409 (5)	C51—C52	1.363 (5)
C1—C3	1.439 (5)	C51—H51	0.96
C2—C7	1.450 (5)	C52—H52	0.96
C3—C4	1.371 (4)	C53—C54	1.373 (5)
C4—C5	1.430 (5)	C54—C55	1.425 (4)
C4—C11	1.494 (4)	C54—C63	1.498 (4)
C5—C6	1.366 (5)	C55—C56	1.374 (5)
C5—H5	0.96	C55—H55	0.96
C6—H6	0.96	C56—H56	0.96
C7—C8	1.394 (5)	C57—C58	1.393 (5)
C8—C9	1.414 (5)	C57—C62	1.384 (5)
C8—C17	1.478 (4)	C58—C59	1.388 (4)
C9—C10	1.347 (5)	C58—H58	0.96
C9—H9	0.96	C59—C60	1.400 (5)
C10—H10	0.96	C59—H59	0.96
C11—C12	1.407 (5)	C60—C61	1.379 (4)
C11—C16	1.386 (5)	C61—C62	1.397 (4)
C12—C13	1.394 (4)	C61—H61	0.96
C12—H12	0.96	C62—H62	0.96
C13—C14	1.371 (5)	C63—C64	1.381 (5)
C13—H13	0.96	C63—C68	1.389 (5)
C14—C15	1.393 (5)	C64—C65	1.396 (4)
C15—C16	1.374 (5)	C64—H64	0.96
C15—H15	0.96	C65—C66	1.388 (5)
C16—H16	0.96	C65—H65	0.96
C17—C18	1.406 (5)	C66—C67	1.384 (5)
C17—C22	1.405 (5)	C67—C68	1.381 (4)
C18—C19	1.376 (4)	C67—H67	0.96
C18—H18	0.96	C68—H68	0.96
C19—C20	1.403 (5)	C69—C70	1.379 (5)
C19—H19	0.96	C69—C74	1.415 (4)
C20—C21	1.384 (5)	C70—C71	1.403 (5)
C21—C22	1.402 (4)	C70—H70	0.96
C21—H21	0.96	C71—C72	1.411 (5)
C22—H22	0.96	C71—H71	0.96
C23—C24	1.394 (5)	C72—C73	1.382 (6)
C23—C28	1.413 (4)	C72—H72	0.96
C24—C25	1.388 (5)	C73—C74	1.416 (5)
C24—H24	0.96	C73—H73	0.96
C25—C26	1.395 (5)	C74—C75	1.434 (5)
C25—H25	0.96	C75—C76	1.411 (5)
C26—C27	1.391 (5)	C75—C80	1.420 (5)
C26—H26	0.96	C76—C77	1.379 (6)
C27—C28	1.375 (5)	C76—H76	0.96
C27—H27	0.96	C77—C78	1.406 (5)
C28—C29	1.457 (5)	C77—H77	0.96
C29—C30	1.380 (5)	C78—C79	1.393 (5)
C29—C34	1.409 (5)	C78—H78	0.96
C30—C31	1.393 (6)	C79—C80	1.371 (6)
C30—H30	0.96	C79—H79	0.96
C31—C32	1.402 (5)	C81—C82	1.386 (6)
C31—H31	0.96	C81—C86	1.414 (5)
C32—C33	1.384 (5)	C82—C83	1.376 (5)
C32—H32	0.96	C82—H82	0.96
C33—C34	1.397 (6)	C83—C84	1.398 (5)
C33—H33	0.96	C83—H83	0.96
C35—C36	1.400 (6)	C84—C85	1.378 (6)
C35—C40	1.398 (5)	C84—H84	0.96
C36—C37	1.392 (5)	C85—C86	1.410 (5)
C36—H36	0.96	C85—H85	0.96
C37—C38	1.402 (5)	C86—C87	1.435 (6)
C37—H37	0.96	C87—C88	1.397 (5)
C38—C39	1.385 (6)	C87—C92	1.409 (5)
C38—H38	0.96	C88—C89	1.378 (7)
C39—C40	1.384 (5)	C88—H88	0.96
C39—H39	0.96	C89—C90	1.386 (5)
C40—C41	1.459 (6)	C89—H89	0.96
C41—C42	1.398 (5)	C90—C91	1.400 (5)
C41—C46	1.411 (4)	C90—H90	0.96
C42—C43	1.398 (6)	C91—C92	1.388 (6)
C42—H42	0.96	C91—H91	0.96
C43—C44	1.415 (5)	O1—C94	1.194 (5)
C43—H43	0.96	C93—C94	1.517 (6)
C44—C45	1.369 (5)	C93—H931	0.96
C44—H44	0.96	C93—H932	0.96
C45—C46	1.399 (6)	C93—H933	0.96
C45—H45	0.96	C94—C95	1.515 (5)
S4—C47	1.733 (3)	C95—C96	1.512 (6)
S4—C48	1.742 (3)	C95—H951	0.96
S5—C49	1.734 (3)	C95—H952	0.96
S5—C52	1.704 (4)	C96—H961	0.96
S6—C53	1.710 (3)	C96—H962	0.96
S6—C56	1.702 (4)	C96—H963	0.96
C1—S1—C2	87.25 (15)	S4—C47—N5	114.3 (2)
C3—S2—C6	91.77 (16)	S4—C47—C49	125.9 (2)
C7—S3—C10	91.48 (16)	N5—C47—C49	119.8 (3)
N2—N1—C1	114.1 (3)	S4—C48—N6	113.2 (2)
N1—N2—C2	112.0 (3)	S4—C48—C53	127.3 (2)
C14—N3—C23	125.3 (3)	N6—C48—C53	119.4 (3)
C14—N3—C34	125.3 (3)	S5—C49—C47	116.0 (2)
C23—N3—C34	108.1 (3)	S5—C49—C50	111.5 (2)
C20—N4—C35	126.7 (3)	C47—C49—C50	132.3 (3)
C20—N4—C46	125.0 (3)	C49—C50—C51	111.8 (3)
C35—N4—C46	107.8 (3)	C49—C50—C57	126.4 (3)
S1—C1—N1	112.7 (2)	C51—C50—C57	121.8 (3)
S1—C1—C3	126.8 (2)	C50—C51—C52	113.1 (3)
N1—C1—C3	120.5 (3)	C50—C51—H51	123.46
S1—C2—N2	113.9 (2)	C52—C51—H51	123.47
S1—C2—C7	126.4 (2)	S5—C52—C51	112.3 (3)
N2—C2—C7	119.6 (3)	S5—C52—H52	123.85
S2—C3—C1	116.6 (2)	C51—C52—H52	123.85
S2—C3—C4	111.2 (2)	S6—C53—C48	116.5 (2)
C1—C3—C4	132.1 (3)	S6—C53—C54	112.2 (2)
C3—C4—C5	112.0 (3)	C48—C53—C54	131.0 (3)
C3—C4—C11	126.4 (3)	C53—C54—C55	111.1 (3)
C5—C4—C11	121.5 (3)	C53—C54—C63	128.2 (3)
C4—C5—C6	112.8 (3)	C55—C54—C63	120.6 (3)
C4—C5—H5	123.61	C54—C55—C56	113.2 (3)
C6—C5—H5	123.61	C54—C55—H55	123.38
S2—C6—C5	112.3 (3)	C56—C55—H55	123.38
S2—C6—H6	123.87	S6—C56—C55	111.2 (3)
C5—C6—H6	123.87	S6—C56—H56	124.41
S3—C7—C2	116.9 (2)	C55—C56—H56	124.41
S3—C7—C8	111.0 (2)	C50—C57—C58	122.4 (3)
C2—C7—C8	131.9 (3)	C50—C57—C62	118.2 (3)
C7—C8—C9	111.7 (3)	C58—C57—C62	119.3 (3)
C7—C8—C17	125.9 (3)	C57—C58—C59	120.1 (3)
C9—C8—C17	122.3 (3)	C57—C58—H58	119.95
C8—C9—C10	113.3 (3)	C59—C58—H58	119.95
C8—C9—H9	123.33	C58—C59—C60	120.2 (3)
C10—C9—H9	123.33	C58—C59—H59	119.88
S3—C10—C9	112.5 (3)	C60—C59—H59	119.89
S3—C10—H10	123.76	N7—C60—C59	120.5 (3)
C9—C10—H10	123.77	N7—C60—C61	119.8 (3)
C4—C11—C12	122.0 (3)	C59—C60—C61	119.7 (3)
C4—C11—C16	119.2 (3)	C60—C61—C62	119.8 (3)
C12—C11—C16	118.8 (3)	C60—C61—H61	120.11
C11—C12—C13	119.9 (3)	C62—C61—H61	120.11
C11—C12—H12	120.05	C57—C62—C61	120.8 (3)
C13—C12—H12	120.06	C57—C62—H62	119.59
C12—C13—C14	120.0 (3)	C61—C62—H62	119.59
C12—C13—H13	119.98	C54—C63—C64	120.8 (3)
C14—C13—H13	119.98	C54—C63—C68	119.0 (3)
N3—C14—C13	121.1 (3)	C64—C63—C68	119.9 (3)
N3—C14—C15	118.5 (3)	C63—C64—C65	120.7 (3)
C13—C14—C15	120.4 (3)	C63—C64—H64	119.67
C14—C15—C16	119.9 (3)	C65—C64—H64	119.67
C14—C15—H15	120.07	C64—C65—C66	118.8 (3)
C16—C15—H15	120.07	C64—C65—H65	120.6
C11—C16—C15	121.0 (3)	C66—C65—H65	120.6
C11—C16—H16	119.5	N8—C66—C65	119.8 (3)
C15—C16—H16	119.5	N8—C66—C67	119.8 (3)
C8—C17—C18	120.9 (3)	C65—C66—C67	120.4 (3)
C8—C17—C22	120.6 (3)	C66—C67—C68	120.3 (3)
C18—C17—C22	118.2 (3)	C66—C67—H67	119.84
C17—C18—C19	120.2 (3)	C68—C67—H67	119.84
C17—C18—H18	119.92	C63—C68—C67	119.8 (3)
C19—C18—H18	119.92	C63—C68—H68	120.1
C18—C19—C20	121.3 (3)	C67—C68—H68	120.1
C18—C19—H19	119.33	N7—C69—C70	128.7 (3)
C20—C19—H19	119.33	N7—C69—C74	108.8 (3)
N4—C20—C19	119.6 (3)	C70—C69—C74	122.5 (3)
N4—C20—C21	121.1 (3)	C69—C70—C71	117.9 (3)
C19—C20—C21	119.3 (3)	C69—C70—H70	121.03
C20—C21—C22	119.6 (3)	C71—C70—H70	121.03
C20—C21—H21	120.21	C70—C71—C72	120.3 (4)
C22—C21—H21	120.21	C70—C71—H71	119.83
C17—C22—C21	121.2 (3)	C72—C71—H71	119.83
C17—C22—H22	119.42	C71—C72—C73	121.8 (4)
C21—C22—H22	119.42	C71—C72—H72	119.12
N3—C23—C24	128.9 (3)	C73—C72—H72	119.11
N3—C23—C28	109.1 (3)	C72—C73—C74	118.3 (3)
C24—C23—C28	121.9 (3)	C72—C73—H73	120.84
C23—C24—C25	117.4 (3)	C74—C73—H73	120.84
C23—C24—H24	121.28	C69—C74—C73	119.2 (3)
C25—C24—H24	121.28	C69—C74—C75	106.8 (3)
C24—C25—C26	121.0 (4)	C73—C74—C75	134.0 (3)
C24—C25—H25	119.48	C74—C75—C76	133.4 (3)
C26—C25—H25	119.48	C74—C75—C80	108.0 (3)
C25—C26—C27	120.8 (4)	C76—C75—C80	118.6 (3)
C25—C26—H26	119.59	C75—C76—C77	118.9 (3)
C27—C26—H26	119.59	C75—C76—H76	120.54
C26—C27—C28	119.4 (3)	C77—C76—H76	120.54
C26—C27—H27	120.28	C76—C77—C78	121.5 (3)
C28—C27—H27	120.28	C76—C77—H77	119.27
C23—C28—C27	119.3 (3)	C78—C77—H77	119.27
C23—C28—C29	106.7 (3)	C77—C78—C79	120.2 (4)
C27—C28—C29	134.0 (3)	C77—C78—H78	119.89
C28—C29—C30	133.1 (3)	C79—C78—H78	119.89
C28—C29—C34	106.5 (3)	C78—C79—C80	118.6 (3)
C30—C29—C34	120.4 (4)	C78—C79—H79	120.71
C29—C30—C31	119.0 (3)	C80—C79—H79	120.71
C29—C30—H30	120.52	N7—C80—C75	107.5 (3)
C31—C30—H30	120.52	N7—C80—C79	130.2 (3)
C30—C31—C32	120.1 (3)	C75—C80—C79	122.2 (3)
C30—C31—H31	119.93	N8—C81—C82	130.0 (3)
C32—C31—H31	119.93	N8—C81—C86	108.5 (3)
C31—C32—C33	121.9 (4)	C82—C81—C86	121.4 (3)
C31—C32—H32	119.07	C81—C82—C83	118.1 (3)
C33—C32—H32	119.07	C81—C82—H82	120.97
C32—C33—C34	117.4 (3)	C83—C82—H82	120.97
C32—C33—H33	121.31	C82—C83—C84	122.0 (4)
C34—C33—H33	121.31	C82—C83—H83	119.01
N3—C34—C29	109.6 (3)	C84—C83—H83	119.01
N3—C34—C33	129.2 (3)	C83—C84—C85	120.3 (4)
C29—C34—C33	121.3 (3)	C83—C84—H84	119.85
N4—C35—C36	128.8 (3)	C85—C84—H84	119.85
N4—C35—C40	109.4 (3)	C84—C85—C86	119.1 (3)
C36—C35—C40	121.8 (3)	C84—C85—H85	120.44
C35—C36—C37	117.1 (3)	C86—C85—H85	120.44
C35—C36—H36	121.46	C81—C86—C85	119.1 (4)
C37—C36—H36	121.45	C81—C86—C87	106.9 (3)
C36—C37—C38	121.7 (4)	C85—C86—C87	134.0 (3)
C36—C37—H37	119.16	C86—C87—C88	133.7 (3)
C38—C37—H37	119.16	C86—C87—C92	107.2 (3)
C37—C38—C39	119.9 (4)	C88—C87—C92	119.1 (4)
C37—C38—H38	120.07	C87—C88—C89	119.6 (3)
C39—C38—H38	120.07	C87—C88—H88	120.2
C38—C39—C40	119.8 (3)	C89—C88—H88	120.2
C38—C39—H39	120.12	C88—C89—C90	120.4 (4)
C40—C39—H39	120.12	C88—C89—H89	119.8
C35—C40—C39	119.8 (4)	C90—C89—H89	119.8
C35—C40—C41	107.0 (3)	C89—C90—C91	121.9 (4)
C39—C40—C41	133.2 (3)	C89—C90—H90	119.03
C40—C41—C42	133.2 (3)	C91—C90—H90	119.03
C40—C41—C46	106.8 (3)	C90—C91—C92	116.9 (3)
C42—C41—C46	120.0 (4)	C90—C91—H91	121.55
C41—C42—C43	118.8 (3)	C92—C91—H91	121.55
C41—C42—H42	120.58	N8—C92—C87	108.5 (3)
C43—C42—H42	120.58	N8—C92—C91	129.4 (3)
C42—C43—C44	119.4 (4)	C87—C92—C91	122.0 (3)
C42—C43—H43	120.29	C94—C93—H931	109.47
C44—C43—H43	120.29	C94—C93—H932	109.47
C43—C44—C45	122.6 (4)	C94—C93—H933	109.47
C43—C44—H44	118.68	H931—C93—H932	109.47
C45—C44—H44	118.68	H931—C93—H933	109.47
C44—C45—C46	117.5 (3)	H932—C93—H933	109.47
C44—C45—H45	121.26	O1—C94—C93	121.7 (3)
C46—C45—H45	121.26	O1—C94—C95	123.1 (4)
N4—C46—C41	109.0 (3)	C93—C94—C95	115.3 (3)
N4—C46—C45	129.3 (3)	C94—C95—C96	113.2 (3)
C41—C46—C45	121.5 (3)	C94—C95—H951	109.47
C47—S4—C48	86.60 (15)	C94—C95—H952	109.47
C49—S5—C52	91.25 (16)	C96—C95—H951	109.47
C53—S6—C56	92.31 (16)	C96—C95—H952	109.47
N6—N5—C47	112.5 (3)	H951—C95—H952	105.41
N5—N6—C48	113.4 (3)	C95—C96—H961	109.47
C60—N7—C69	124.8 (3)	C95—C96—H962	109.47
C60—N7—C80	124.9 (3)	C95—C96—H963	109.47
C69—N7—C80	108.9 (3)	H961—C96—H962	109.47
C66—N8—C81	126.3 (3)	H961—C96—H963	109.47
C66—N8—C92	124.6 (3)	H962—C96—H963	109.47
C81—N8—C92	108.8 (3)

(mono_benzene)

Crystal data

C52H34N4S3	Z = 2
Mr = 811.1	F(000) = 844
Triclinic, P1	Dx = 1.335 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.8595 (7) Å	Cell parameters from 15784 reflections
b = 11.5099 (9) Å	θ = 2.3–32.5°
c = 21.2526 (18) Å	µ = 0.23 mm^−1
α = 103.260 (7)°	T = 100 K
β = 99.338 (6)°	Block, clear yellow
γ = 101.444 (4)°	0.64 × 0.45 × 0.24 mm
V = 2017.8 (3) Å^3

Data collection

Bruker KAPPA APEX II diffractometer	14636 independent reflections
Radiation source: X-ray tube	10276 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.030
ω and π scans	θmax = 32.6°, θmin = 1.0°
Absorption correction: multi-scan SADABS	h = −9→13
Tmin = 0.86, Tmax = 0.95	k = −17→16
43614 measured reflections	l = −32→31

Refinement

Refinement on F	183 constraints
R[F^2 > 2σ(F^2)] = 0.040	H-atom parameters constrained
wR(F^2) = 0.044	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0001F^2)
S = 1.69	(Δ/σ)max = 0.032
14636 reflections	Δρmax = 0.42 e Å^−3
557 parameters	Δρmin = −0.34 e Å^−3
6 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
S1	−0.22441 (3)	0.01263 (2)	0.548632 (13)	0.01572 (9)
S2	−0.41753 (3)	−0.36593 (3)	0.553004 (15)	0.02039 (10)
S3	−0.42872 (3)	0.05929 (3)	0.355911 (13)	0.01785 (9)
N1	−0.41146 (11)	−0.19039 (9)	0.47612 (5)	0.0189 (3)
N2	−0.41721 (11)	−0.10817 (9)	0.43895 (5)	0.0183 (3)
N3	0.22853 (10)	0.23626 (8)	0.81318 (5)	0.0159 (3)
N4	0.22099 (10)	0.47090 (8)	0.69630 (4)	0.0150 (3)
C1	−0.31613 (12)	−0.14164 (10)	0.53475 (5)	0.0144 (3)
C2	−0.32680 (12)	0.00178 (10)	0.46955 (5)	0.0141 (3)
C3	−0.30350 (12)	−0.21629 (9)	0.58117 (5)	0.0145 (3)
C4	−0.22628 (12)	−0.18936 (9)	0.64661 (5)	0.0142 (3)
C5	−0.26478 (13)	−0.29170 (10)	0.67338 (6)	0.0190 (4)
C6	−0.36350 (14)	−0.39302 (11)	0.62826 (6)	0.0224 (4)
C7	−0.31699 (12)	0.09891 (10)	0.43608 (5)	0.0143 (3)
C8	−0.22439 (12)	0.21788 (10)	0.45393 (5)	0.0149 (3)
C9	−0.24314 (14)	0.27417 (11)	0.40094 (6)	0.0200 (4)
C10	−0.34947 (14)	0.19986 (11)	0.34587 (6)	0.0213 (4)
C11	−0.11379 (12)	−0.07294 (10)	0.68683 (5)	0.0138 (3)
C12	−0.13664 (13)	−0.01415 (10)	0.74862 (6)	0.0180 (4)
C13	−0.02537 (13)	0.08823 (11)	0.79016 (6)	0.0191 (4)
C14	0.11005 (12)	0.13494 (10)	0.76991 (5)	0.0150 (3)
C15	0.13278 (13)	0.07926 (10)	0.70783 (5)	0.0152 (4)
C16	0.02248 (12)	−0.02479 (10)	0.66720 (5)	0.0142 (3)
C17	−0.11233 (13)	0.28198 (9)	0.51812 (5)	0.0142 (3)
C18	0.04657 (13)	0.32392 (10)	0.51832 (5)	0.0164 (4)
C19	0.15603 (13)	0.38548 (10)	0.57671 (5)	0.0166 (4)
C20	0.10718 (13)	0.40645 (9)	0.63665 (5)	0.0143 (3)
C21	−0.05103 (13)	0.36640 (10)	0.63727 (5)	0.0161 (4)
C22	−0.16064 (13)	0.30556 (10)	0.57837 (5)	0.0156 (4)
C23	0.38583 (13)	0.23496 (10)	0.83412 (5)	0.0162 (4)
C24	0.45910 (14)	0.13893 (11)	0.81886 (6)	0.0206 (4)
C25	0.61639 (14)	0.16043 (13)	0.84910 (6)	0.0262 (5)
C26	0.69958 (14)	0.27404 (13)	0.89294 (6)	0.0269 (5)
C27	0.62555 (13)	0.36866 (12)	0.90813 (6)	0.0220 (4)
C28	0.46637 (13)	0.34913 (10)	0.87920 (5)	0.0169 (4)
C29	0.35225 (13)	0.42270 (10)	0.88655 (5)	0.0165 (4)
C30	0.35905 (15)	0.54075 (11)	0.92456 (6)	0.0219 (4)
C31	0.22320 (15)	0.58276 (11)	0.92119 (6)	0.0242 (4)
C32	0.08050 (15)	0.50972 (11)	0.88007 (6)	0.0239 (4)
C33	0.07009 (14)	0.39197 (11)	0.84163 (6)	0.0199 (4)
C34	0.20651 (13)	0.34960 (10)	0.84566 (5)	0.0157 (4)
C35	0.22161 (13)	0.58527 (10)	0.73787 (5)	0.0153 (4)
C36	0.10339 (14)	0.64885 (11)	0.73830 (6)	0.0196 (4)
C37	0.13773 (15)	0.76331 (11)	0.78374 (6)	0.0236 (4)
C38	0.28438 (15)	0.81344 (11)	0.82779 (6)	0.0236 (4)
C39	0.40185 (15)	0.74985 (10)	0.82678 (6)	0.0209 (4)
C40	0.37122 (13)	0.63472 (10)	0.78109 (5)	0.0160 (4)
C41	0.46554 (13)	0.54763 (10)	0.76517 (5)	0.0152 (4)
C42	0.62076 (13)	0.54584 (11)	0.78992 (6)	0.0193 (4)
C43	0.67659 (14)	0.44613 (11)	0.76193 (6)	0.0216 (4)
C44	0.57908 (13)	0.34779 (11)	0.71075 (6)	0.0198 (4)
C45	0.42478 (13)	0.34761 (10)	0.68534 (6)	0.0164 (4)
C46	0.37016 (12)	0.44872 (10)	0.71278 (5)	0.0142 (3)
C47	0.3009 (4)	0.1133 (4)	0.9923 (2)	0.0521 (14)	0.753 (8)
C48	0.2369 (4)	0.2123 (4)	0.98731 (16)	0.0394 (13)	0.753 (8)
C49	0.1280 (3)	0.2449 (2)	1.02326 (14)	0.0400 (9)	0.753 (8)
C50	0.0845 (3)	0.1788 (4)	1.06674 (11)	0.0485 (12)	0.753 (8)
C51	0.1479 (5)	0.0815 (4)	1.07259 (14)	0.0554 (15)	0.753 (8)
C52	0.2543 (5)	0.0488 (3)	1.0361 (2)	0.0607 (15)	0.753 (8)
H5	−0.225121	−0.289331	0.718581	0.0228*
H6	−0.398589	−0.470457	0.637595	0.0268*
H9	−0.186513	0.356154	0.403812	0.024*
H10	−0.376788	0.223789	0.305941	0.0255*
H12	−0.230918	−0.045235	0.762456	0.0215*
H13	−0.041746	0.126762	0.83277	0.023*
H15	0.224682	0.112896	0.693209	0.0183*
H16	0.040195	−0.064182	0.625013	0.0171*
H18	0.080739	0.309858	0.477214	0.0197*
H19	0.265082	0.413638	0.575984	0.02*
H21	−0.084788	0.38077	0.678467	0.0193*
H22	−0.270128	0.279562	0.57902	0.0188*
H24	0.402828	0.060945	0.788588	0.0247*
H25	0.669809	0.095674	0.839736	0.0314*
H26	0.809002	0.286402	0.912642	0.0323*
H27	0.682822	0.446653	0.938133	0.0264*
H30	0.45679	0.591962	0.952615	0.0262*
H31	0.226864	0.663485	0.947555	0.029*
H32	−0.012011	0.541442	0.878334	0.0286*
H33	−0.027904	0.341774	0.813312	0.0239*
H36	0.002291	0.614881	0.708378	0.0235*
H37	0.058621	0.809467	0.785005	0.0283*
H38	0.30381	0.892542	0.858965	0.0284*
H39	0.502539	0.784294	0.856959	0.0251*
H42	0.6876	0.612401	0.825665	0.0232*
H43	0.78374	0.444636	0.777939	0.0259*
H44	0.619824	0.279008	0.692839	0.0237*
H45	0.358014	0.280127	0.650077	0.0197*
H47	0.374634	0.090375	0.96622	0.0626*	0.753 (8)
H48	0.269313	0.259639	0.957942	0.0473*	0.753 (8)
H49	0.083339	0.312458	1.01808	0.048*	0.753 (8)
H50	0.010343	0.200835	1.092729	0.0582*	0.753 (8)
H51	0.117178	0.035436	1.102761	0.0665*	0.753 (8)
H52	0.297073	−0.019785	1.041119	0.0728*	0.753 (8)
C52b	0.2940 (11)	0.0495 (12)	1.0138 (5)	0.040 (2)*	0.247 (8)
C51b	0.1965 (9)	0.0357 (8)	1.0575 (4)	0.0273 (18)*	0.247 (8)
C50b	0.1070 (10)	0.1199 (11)	1.0712 (5)	0.030 (2)*	0.247 (8)
C47b	0.2919 (15)	0.1456 (12)	0.9863 (6)	0.031 (2)*	0.247 (8)
C49b	0.1163 (11)	0.2147 (8)	1.0413 (5)	0.036 (2)*	0.247 (8)
C48b	0.2089 (17)	0.2261 (15)	0.9956 (7)	0.041 (3)*	0.247 (8)
H51b	0.191179	−0.030909	1.07781	0.0327*	0.247 (8)
H50b	0.038356	0.112432	1.101448	0.0363*	0.247 (8)
H47b	0.360699	0.154378	0.956181	0.0373*	0.247 (8)
H49b	0.056691	0.274614	1.05251	0.0429*	0.247 (8)
H48b	0.211533	0.288901	0.972623	0.0498*	0.247 (8)
H52b	0.360121	−0.005726	1.003347	0.0479*	0.247 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.01598 (13)	0.01194 (13)	0.01518 (13)	−0.00037 (10)	−0.00123 (10)	0.00222 (10)
S2	0.01855 (15)	0.01210 (13)	0.02606 (16)	−0.00245 (11)	0.00640 (12)	0.00072 (11)
S3	0.01472 (14)	0.02342 (15)	0.01349 (13)	0.00551 (11)	0.00073 (10)	0.00218 (11)
N1	0.0189 (5)	0.0158 (5)	0.0180 (5)	0.0000 (4)	0.0023 (4)	0.0014 (4)
N2	0.0173 (5)	0.0174 (5)	0.0166 (5)	0.0009 (4)	0.0015 (4)	0.0020 (4)
N3	0.0119 (4)	0.0150 (5)	0.0177 (5)	0.0028 (4)	0.0011 (4)	0.0003 (4)
N4	0.0127 (4)	0.0138 (4)	0.0155 (4)	0.0025 (4)	0.0016 (4)	−0.0004 (4)
C1	0.0105 (5)	0.0120 (5)	0.0180 (5)	0.0012 (4)	0.0041 (4)	−0.0007 (4)
C2	0.0100 (5)	0.0175 (5)	0.0130 (5)	0.0038 (4)	0.0024 (4)	0.0003 (4)
C3	0.0116 (5)	0.0101 (5)	0.0200 (5)	0.0005 (4)	0.0058 (4)	0.0008 (4)
C4	0.0109 (5)	0.0119 (5)	0.0205 (5)	0.0038 (4)	0.0062 (4)	0.0030 (4)
C5	0.0153 (5)	0.0182 (6)	0.0266 (6)	0.0053 (5)	0.0071 (5)	0.0095 (5)
C6	0.0193 (6)	0.0152 (6)	0.0352 (7)	0.0028 (5)	0.0100 (5)	0.0104 (5)
C7	0.0119 (5)	0.0190 (6)	0.0114 (5)	0.0056 (4)	0.0025 (4)	0.0014 (4)
C8	0.0127 (5)	0.0171 (5)	0.0150 (5)	0.0061 (4)	0.0037 (4)	0.0021 (4)
C9	0.0222 (6)	0.0195 (6)	0.0202 (6)	0.0075 (5)	0.0050 (5)	0.0068 (5)
C10	0.0234 (6)	0.0264 (6)	0.0181 (6)	0.0119 (5)	0.0051 (5)	0.0084 (5)
C11	0.0127 (5)	0.0128 (5)	0.0169 (5)	0.0049 (4)	0.0025 (4)	0.0048 (4)
C12	0.0142 (5)	0.0191 (6)	0.0203 (6)	0.0022 (4)	0.0064 (4)	0.0046 (5)
C13	0.0180 (6)	0.0211 (6)	0.0173 (6)	0.0043 (5)	0.0059 (5)	0.0022 (5)
C14	0.0127 (5)	0.0131 (5)	0.0177 (5)	0.0030 (4)	0.0010 (4)	0.0030 (4)
C15	0.0126 (5)	0.0153 (5)	0.0185 (5)	0.0033 (4)	0.0042 (4)	0.0056 (4)
C16	0.0137 (5)	0.0141 (5)	0.0157 (5)	0.0046 (4)	0.0040 (4)	0.0037 (4)
C17	0.0152 (5)	0.0108 (5)	0.0162 (5)	0.0040 (4)	0.0028 (4)	0.0030 (4)
C18	0.0159 (5)	0.0177 (6)	0.0158 (5)	0.0044 (4)	0.0061 (4)	0.0027 (4)
C19	0.0129 (5)	0.0163 (5)	0.0196 (6)	0.0016 (4)	0.0050 (4)	0.0034 (4)
C20	0.0140 (5)	0.0110 (5)	0.0155 (5)	0.0020 (4)	0.0015 (4)	0.0011 (4)
C21	0.0154 (5)	0.0163 (5)	0.0155 (5)	0.0029 (4)	0.0057 (4)	0.0017 (4)
C22	0.0119 (5)	0.0154 (5)	0.0183 (5)	0.0013 (4)	0.0041 (4)	0.0030 (4)
C23	0.0127 (5)	0.0224 (6)	0.0136 (5)	0.0031 (4)	0.0029 (4)	0.0057 (4)
C24	0.0178 (6)	0.0250 (6)	0.0191 (6)	0.0076 (5)	0.0044 (5)	0.0038 (5)
C25	0.0205 (6)	0.0386 (8)	0.0219 (6)	0.0148 (6)	0.0056 (5)	0.0060 (6)
C26	0.0129 (6)	0.0457 (8)	0.0206 (6)	0.0068 (6)	0.0021 (5)	0.0075 (6)
C27	0.0149 (6)	0.0307 (7)	0.0163 (6)	−0.0008 (5)	0.0018 (5)	0.0053 (5)
C28	0.0139 (5)	0.0219 (6)	0.0139 (5)	0.0009 (4)	0.0035 (4)	0.0057 (4)
C29	0.0173 (5)	0.0170 (5)	0.0140 (5)	0.0005 (4)	0.0030 (4)	0.0050 (4)
C30	0.0265 (7)	0.0186 (6)	0.0155 (5)	−0.0011 (5)	0.0020 (5)	0.0023 (5)
C31	0.0340 (7)	0.0165 (6)	0.0195 (6)	0.0066 (5)	0.0040 (5)	0.0009 (5)
C32	0.0271 (7)	0.0225 (6)	0.0224 (6)	0.0114 (5)	0.0031 (5)	0.0038 (5)
C33	0.0191 (6)	0.0199 (6)	0.0187 (6)	0.0053 (5)	0.0004 (5)	0.0034 (5)
C34	0.0177 (5)	0.0146 (5)	0.0144 (5)	0.0033 (4)	0.0034 (4)	0.0034 (4)
C35	0.0179 (5)	0.0132 (5)	0.0137 (5)	0.0033 (4)	0.0039 (4)	0.0015 (4)
C36	0.0202 (6)	0.0198 (6)	0.0184 (6)	0.0071 (5)	0.0032 (5)	0.0035 (5)
C37	0.0321 (7)	0.0210 (6)	0.0211 (6)	0.0139 (5)	0.0072 (5)	0.0052 (5)
C38	0.0350 (7)	0.0155 (6)	0.0181 (6)	0.0069 (5)	0.0043 (5)	0.0004 (5)
C39	0.0258 (6)	0.0177 (6)	0.0146 (5)	0.0017 (5)	−0.0011 (5)	0.0023 (4)
C40	0.0190 (6)	0.0153 (5)	0.0131 (5)	0.0030 (4)	0.0022 (4)	0.0044 (4)
C41	0.0160 (5)	0.0162 (5)	0.0131 (5)	0.0017 (4)	0.0023 (4)	0.0058 (4)
C42	0.0166 (6)	0.0231 (6)	0.0160 (5)	0.0014 (5)	0.0000 (4)	0.0063 (5)
C43	0.0157 (6)	0.0319 (7)	0.0205 (6)	0.0081 (5)	0.0035 (5)	0.0119 (5)
C44	0.0209 (6)	0.0231 (6)	0.0223 (6)	0.0105 (5)	0.0107 (5)	0.0113 (5)
C45	0.0170 (6)	0.0158 (5)	0.0180 (5)	0.0031 (4)	0.0069 (4)	0.0061 (4)
C46	0.0115 (5)	0.0159 (5)	0.0160 (5)	0.0022 (4)	0.0042 (4)	0.0063 (4)
C47	0.0403 (15)	0.052 (3)	0.0449 (19)	0.0137 (17)	−0.0091 (12)	−0.0135 (19)
C48	0.042 (2)	0.044 (2)	0.0238 (13)	−0.0127 (17)	0.0064 (11)	0.0121 (13)
C49	0.0462 (15)	0.0268 (12)	0.0351 (15)	−0.0036 (10)	−0.0027 (11)	0.0037 (10)
C50	0.0399 (14)	0.061 (2)	0.0245 (11)	−0.0186 (15)	0.0101 (9)	−0.0032 (12)
C51	0.064 (2)	0.051 (3)	0.0309 (15)	−0.029 (2)	−0.0156 (16)	0.0259 (17)
C52	0.061 (3)	0.0382 (15)	0.057 (3)	−0.0043 (17)	−0.032 (2)	0.0086 (18)

Geometric parameters (Å, º)

S1—C1	1.7348 (11)	C27—H27	0.96
S1—C2	1.7398 (11)	C28—C29	1.4471 (18)
S2—C3	1.7279 (10)	C29—C30	1.3966 (16)
S2—C6	1.7100 (14)	C29—C34	1.4141 (14)
S3—C7	1.7343 (11)	C30—C31	1.381 (2)
S3—C10	1.7066 (13)	C30—H30	0.96
N1—N2	1.3679 (15)	C31—C32	1.3970 (15)
N1—C1	1.3155 (13)	C31—H31	0.96
N2—C2	1.3105 (13)	C32—C33	1.3895 (16)
N3—C14	1.4200 (12)	C32—H32	0.96
N3—C23	1.3966 (15)	C33—C34	1.3876 (18)
N3—C34	1.3957 (15)	C33—H33	0.96
N4—C20	1.4251 (12)	C35—C36	1.3917 (18)
N4—C35	1.4055 (14)	C35—C40	1.4107 (14)
N4—C46	1.3997 (15)	C36—C37	1.3866 (15)
C1—C3	1.4544 (18)	C36—H36	0.96
C2—C7	1.4525 (17)	C37—C38	1.3990 (16)
C3—C4	1.3812 (15)	C37—H37	0.96
C4—C5	1.4278 (18)	C38—C39	1.386 (2)
C4—C11	1.4790 (13)	C38—H38	0.96
C5—C6	1.3618 (14)	C39—C40	1.3979 (15)
C5—H5	0.96	C39—H39	0.96
C6—H6	0.96	C40—C41	1.4443 (17)
C7—C8	1.3809 (14)	C41—C42	1.3964 (17)
C8—C9	1.4255 (18)	C41—C46	1.4076 (13)
C8—C17	1.4830 (13)	C42—C43	1.3868 (18)
C9—C10	1.3609 (14)	C42—H42	0.96
C9—H9	0.96	C43—C44	1.3975 (14)
C10—H10	0.96	C43—H43	0.96
C11—C12	1.3986 (16)	C44—C45	1.3854 (17)
C11—C16	1.3938 (16)	C44—H44	0.96
C12—C13	1.3854 (13)	C45—C46	1.3901 (17)
C12—H12	0.96	C45—H45	0.96
C13—C14	1.3897 (17)	C47—C48	1.387 (7)
C13—H13	0.96	C47—C52	1.383 (7)
C14—C15	1.3935 (16)	C47—H47	0.96
C15—C16	1.3864 (13)	C48—C49	1.380 (5)
C15—H15	0.96	C48—H48	0.96
C16—H16	0.96	C49—C50	1.379 (5)
C17—C18	1.3937 (16)	C49—H49	0.96
C17—C22	1.4003 (17)	C50—C51	1.369 (7)
C18—C19	1.3841 (14)	C50—H50	0.96
C18—H18	0.96	C51—C52	1.369 (6)
C19—C20	1.3956 (17)	C51—H51	0.96
C19—H19	0.96	C52—H52	0.96
C20—C21	1.3891 (16)	C52b—C51b	1.380 (14)
C21—C22	1.3907 (14)	C52b—C47b	1.37 (2)
C21—H21	0.96	C52b—H52b	0.96
C22—H22	0.96	C51b—C50b	1.380 (15)
C23—C24	1.3917 (18)	C51b—H51b	0.96
C23—C28	1.4079 (14)	C50b—C49b	1.380 (17)
C24—C25	1.3841 (17)	C50b—H50b	0.96
C24—H24	0.96	C47b—C48b	1.29 (2)
C25—C26	1.3989 (16)	C47b—H47b	0.96
C25—H25	0.96	C49b—C48b	1.380 (19)
C26—C27	1.383 (2)	C49b—H49b	0.96
C26—H26	0.96	C48b—H48b	0.96
C27—C28	1.3952 (16)
C1—S1—C2	87.02 (5)	C43—C44—C45	121.29 (12)
C3—S2—C6	91.84 (5)	C43—C44—H44	119.35
C7—S3—C10	91.58 (5)	C45—C44—H44	119.35
N2—N1—C1	112.88 (9)	C44—C45—C46	117.56 (9)
N1—N2—C2	113.04 (9)	C44—C45—H45	121.22
C14—N3—C23	124.94 (10)	C46—C45—H45	121.22
C14—N3—C34	126.41 (10)	N4—C46—C41	109.18 (10)
C23—N3—C34	108.49 (8)	N4—C46—C45	128.79 (8)
C20—N4—C35	125.36 (10)	C41—C46—C45	122.02 (10)
C20—N4—C46	124.48 (9)	C48—C47—C52	117.4 (4)
C35—N4—C46	108.01 (8)	C48—C47—H47	121.29
S1—C1—N1	113.55 (9)	C48—C47—C52b	140.6 (8)
S1—C1—C3	127.15 (7)	C48—C47—C47b	19.6 (19)
N1—C1—C3	119.22 (9)	C52—C47—H47	121.29
S1—C2—N2	113.51 (9)	C52—C47—C52b	23.3 (7)
S1—C2—C7	126.70 (7)	C52—C47—C47b	137 (2)
N2—C2—C7	119.78 (9)	H47—C47—C52b	98.05
S2—C3—C1	115.62 (7)	H47—C47—C47b	101.76
S2—C3—C4	111.52 (9)	C52b—C47—C47b	160 (2)
C1—C3—C4	132.65 (9)	C47—C48—C49	122.1 (4)
C3—C4—C5	111.50 (9)	C47—C48—H48	118.95
C3—C4—C11	127.19 (11)	C47—C48—C47b	8.5 (9)
C5—C4—C11	121.30 (10)	C47—C48—C48b	133 (3)
C4—C5—C6	113.13 (11)	C49—C48—H48	118.95
C4—C5—H5	123.43	C49—C48—C47b	130.6 (9)
C6—C5—H5	123.43	C49—C48—C48b	11 (3)
S2—C6—C5	111.98 (10)	H48—C48—C47b	110.42
S2—C6—H6	124.01	H48—C48—C48b	108.13
C5—C6—H6	124.01	C47b—C48—C48b	141 (3)
S3—C7—C2	116.30 (7)	C48—C49—C50	118.9 (3)
S3—C7—C8	111.48 (9)	C48—C49—H49	120.53
C2—C7—C8	132.00 (9)	C48—C49—C49b	112.3 (11)
C7—C8—C9	111.48 (9)	C48—C49—C48b	3.9 (11)
C7—C8—C17	126.46 (11)	C48—C49—H49b	174.77
C9—C8—C17	122.01 (9)	C50—C49—H49	120.53
C8—C9—C10	113.14 (11)	C50—C49—C49b	6.9 (10)
C8—C9—H9	123.43	C50—C49—C48b	122.8 (11)
C10—C9—H9	123.43	C50—C49—H49b	61.81
S3—C10—C9	112.29 (10)	H49—C49—C49b	127.14
S3—C10—H10	123.86	H49—C49—C48b	116.69
C9—C10—H10	123.86	H49—C49—H49b	59
C4—C11—C12	119.76 (10)	C49b—C49—C48b	116.1 (15)
C4—C11—C16	121.54 (10)	C49b—C49—H49b	68.24
C12—C11—C16	118.50 (8)	C48b—C49—H49b	172.66
C11—C12—C13	121.04 (11)	C49—C50—C51	119.6 (3)
C11—C12—H12	119.48	C49—C50—H50	120.21
C13—C12—H12	119.48	C49—C50—C50b	127.4 (8)
C12—C13—C14	119.74 (11)	C49—C50—C49b	4.9 (8)
C12—C13—H13	120.13	C51—C50—H50	120.21
C14—C13—H13	120.13	C51—C50—C50b	9.4 (7)
N3—C14—C13	120.34 (10)	C51—C50—C49b	114.8 (8)
N3—C14—C15	119.68 (10)	H50—C50—C50b	112.1
C13—C14—C15	119.93 (9)	H50—C50—C49b	124.95
C14—C15—C16	119.91 (11)	C50b—C50—C49b	122.8 (11)
C14—C15—H15	120.05	C50—C51—C52	121.1 (4)
C16—C15—H15	120.05	C50—C51—H51	119.44
C11—C16—C15	120.85 (10)	C50—C51—C51b	146.2 (8)
C11—C16—H16	119.58	C50—C51—C50b	11.5 (10)
C15—C16—H16	119.58	C52—C51—H51	119.43
C8—C17—C18	118.76 (10)	C52—C51—C51b	26.7 (7)
C8—C17—C22	122.58 (10)	C52—C51—C50b	130.7 (11)
C18—C17—C22	118.63 (9)	H51—C51—C51b	93.62
C17—C18—C19	121.21 (11)	H51—C51—C50b	109.48
C17—C18—H18	119.4	C51b—C51—C50b	153.4 (12)
C19—C18—H18	119.4	C47—C52—C51	120.8 (4)
C18—C19—C20	119.71 (10)	C47—C52—H52	119.59
C18—C19—H19	120.14	C47—C52—C52b	36.2 (13)
C20—C19—H19	120.14	C47—C52—C51b	147.3 (9)
N4—C20—C19	119.08 (10)	C51—C52—H52	119.59
N4—C20—C21	121.09 (10)	C51—C52—C52b	156.6 (13)
C19—C20—C21	119.83 (9)	C51—C52—C51b	28.1 (8)
C20—C21—C22	120.18 (11)	H52—C52—C52b	83.56
C20—C21—H21	119.91	H52—C52—C51b	92.36
C22—C21—H21	119.91	C52b—C52—C51b	168.0 (11)
C17—C22—C21	120.42 (10)	C47—H47—H47b	78.06
C17—C22—H22	119.79	C48—H48—H48b	75.36
C21—C22—H22	119.79	C47—C52b—C52	120.4 (18)
N3—C23—C24	128.98 (9)	C47—C52b—C51b	123.0 (12)
N3—C23—C28	109.02 (10)	C47—C52b—C47b	6.2 (7)
C24—C23—C28	121.90 (10)	C47—C52b—H52b	115.39
C23—C24—C25	117.30 (10)	C52—C52b—C51b	6.5 (6)
C23—C24—H24	121.35	C52—C52b—C47b	114.3 (17)
C25—C24—H24	121.35	C52—C52b—H52b	123.77
C24—C25—C26	121.74 (13)	C51b—C52b—C47b	116.8 (11)
C24—C25—H25	119.13	C51b—C52b—H52b	121.61
C26—C25—H25	119.13	C47b—C52b—H52b	121.61
C25—C26—C27	120.56 (11)	C51—C51b—C52	125.2 (13)
C25—C26—H26	119.72	C51—C51b—C52b	128.1 (12)
C27—C26—H26	119.72	C51—C51b—C50b	11.8 (6)
C26—C27—C28	119.02 (10)	C51—C51b—H51b	110.71
C26—C27—H27	120.49	C52—C51b—C52b	5.5 (5)
C28—C27—H27	120.49	C52—C51b—C50b	116.3 (11)
C23—C28—C27	119.46 (11)	C52—C51b—H51b	122.72
C23—C28—C29	106.85 (9)	C52b—C51b—C50b	118.5 (10)
C27—C28—C29	133.65 (10)	C52b—C51b—H51b	120.75
C28—C29—C30	134.00 (10)	C50b—C51b—H51b	120.75
C28—C29—C34	106.89 (9)	C50—C50b—C51	159.1 (16)
C30—C29—C34	119.09 (11)	C50—C50b—C51b	149.0 (13)
C29—C30—C31	119.06 (10)	C50—C50b—C49b	29.4 (7)
C29—C30—H30	120.47	C50—C50b—H50b	90.8
C31—C30—H30	120.47	C51—C50b—C51b	14.9 (7)
C30—C31—C32	121.09 (11)	C51—C50b—C49b	131.8 (14)
C30—C31—H31	119.46	C51—C50b—H50b	107.38
C32—C31—H31	119.46	C51b—C50b—C49b	119.7 (9)
C31—C32—C33	121.17 (13)	C51b—C50b—H50b	120.13
C31—C32—H32	119.41	C49b—C50b—H50b	120.13
C33—C32—H32	119.41	C47—C47b—C48	152 (3)
C32—C33—C34	117.57 (10)	C47—C47b—C52b	13.6 (15)
C32—C33—H33	121.22	C47—C47b—C48b	142 (3)
C34—C33—H33	121.22	C47—C47b—H47b	102.34
N3—C34—C29	108.72 (10)	C48—C47b—C52b	138.3 (14)
N3—C34—C33	129.26 (9)	C48—C47b—C48b	10.2 (8)
C29—C34—C33	122.01 (10)	C48—C47b—H47b	105.77
N4—C35—C36	129.24 (9)	C52b—C47b—C48b	128.1 (14)
N4—C35—C40	108.76 (10)	C52b—C47b—H47b	115.94
C36—C35—C40	121.95 (9)	C48b—C47b—H47b	115.94
C35—C36—C37	117.21 (10)	C49—C49b—C50	168.2 (18)
C35—C36—H36	121.39	C49—C49b—C50b	162.8 (15)
C37—C36—H36	121.39	C49—C49b—C48b	41.7 (11)
C36—C37—C38	121.88 (13)	C49—C49b—H49b	77.6
C36—C37—H37	119.06	C50—C49b—C50b	27.8 (7)
C38—C37—H37	119.06	C50—C49b—C48b	149.7 (14)
C37—C38—C39	120.55 (10)	C50—C49b—H49b	91.28
C37—C38—H38	119.73	C50b—C49b—C48b	122.0 (12)
C39—C38—H38	119.73	C50b—C49b—H49b	119.02
C38—C39—C40	118.88 (10)	C48b—C49b—H49b	119.02
C38—C39—H39	120.56	C48—C48b—C49	165 (4)
C40—C39—H39	120.56	C48—C48b—C47b	28 (2)
C35—C40—C39	119.51 (11)	C48—C48b—C49b	143 (4)
C35—C40—C41	107.10 (9)	C48—C48b—H48b	94.2
C39—C40—C41	133.37 (10)	C49—C48b—C47b	137.0 (18)
C40—C41—C42	133.66 (9)	C49—C48b—C49b	22.2 (6)
C40—C41—C46	106.95 (9)	C49—C48b—H48b	100.43
C42—C41—C46	119.39 (11)	C47b—C48b—C49b	114.8 (15)
C41—C42—C43	118.78 (9)	C47b—C48b—H48b	122.59
C41—C42—H42	120.61	C49b—C48b—H48b	122.59
C43—C42—H42	120.61	H47—H47b—C47b	77.76
C42—C43—C44	120.94 (11)	C49—H49b—C49b	34.16
C42—C43—H43	119.53	H48—H48b—C48b	82.27
C44—C43—H43	119.53

(mono_toluene)

Crystal data

C53H36N4S3	Z = 2
Mr = 825.1	F(000) = 860
Triclinic, P1	Dx = 1.341 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.9068 (17) Å	Cell parameters from 5142 reflections
b = 11.651 (2) Å	θ = 2.4–30.0°
c = 21.201 (4) Å	µ = 0.23 mm^−1
α = 100.671 (7)°	T = 100 K
β = 100.792 (7)°	Block, clear yellow
γ = 103.193 (7)°	0.50 × 0.45 × 0.35 mm
V = 2043.5 (7) Å^3

Data collection

Bruker KAPPA APEX II CCD diffractometer	12115 independent reflections
Radiation source: X-ray tube	7181 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.050
ω and π scans	θmax = 30.6°, θmin = 1.0°
Absorption correction: multi-scan SADABS	h = −12→12
Tmin = 0.89, Tmax = 0.92	k = −16→16
28130 measured reflections	l = −25→30

Refinement

Refinement on F	144 constraints
R[F^2 > 2σ(F^2)] = 0.045	H-atom parameters constrained
wR(F^2) = 0.050	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0001F^2)
S = 1.29	(Δ/σ)max = 0.045
12115 reflections	Δρmax = 0.42 e Å^−3
541 parameters	Δρmin = −0.34 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
S1	0.77645 (5)	0.00813 (4)	0.54840 (2)	0.01751 (15)
S2	0.58879 (6)	−0.37096 (4)	0.55227 (2)	0.02219 (16)
S3	0.55725 (5)	0.06512 (4)	0.35736 (2)	0.01940 (16)
N1	0.58958 (18)	−0.19204 (13)	0.47543 (7)	0.0208 (5)
N2	0.58057 (17)	−0.10808 (13)	0.43854 (7)	0.0205 (5)
N3	1.24811 (17)	0.21968 (12)	0.81032 (7)	0.0182 (5)
N4	1.23461 (16)	0.46026 (12)	0.69456 (7)	0.0163 (5)
C1	0.68631 (19)	−0.14601 (14)	0.53381 (9)	0.0156 (6)
C2	0.6701 (2)	0.00074 (15)	0.46954 (8)	0.0158 (6)
C3	0.7029 (2)	−0.22229 (14)	0.58025 (9)	0.0164 (6)
C4	0.7839 (2)	−0.19817 (14)	0.64522 (9)	0.0164 (6)
C5	0.7494 (2)	−0.30252 (15)	0.67190 (10)	0.0212 (7)
C6	0.6484 (2)	−0.40160 (16)	0.62715 (10)	0.0242 (7)
C7	0.67545 (19)	0.09982 (15)	0.43681 (8)	0.0153 (6)
C8	0.7676 (2)	0.21820 (15)	0.45503 (8)	0.0158 (6)
C9	0.7423 (2)	0.27924 (16)	0.40341 (9)	0.0220 (7)
C10	0.6328 (2)	0.20811 (16)	0.34846 (9)	0.0229 (7)
C11	0.8981 (2)	−0.08350 (14)	0.68500 (9)	0.0157 (6)
C12	0.8762 (2)	−0.02819 (15)	0.74565 (9)	0.0191 (6)
C13	0.9902 (2)	0.07283 (15)	0.78699 (9)	0.0199 (6)
C14	1.1264 (2)	0.12075 (15)	0.76713 (9)	0.0168 (6)
C15	1.1481 (2)	0.06882 (15)	0.70612 (9)	0.0172 (6)
C16	1.03545 (19)	−0.03328 (15)	0.66579 (9)	0.0164 (6)
C17	0.8859 (2)	0.27890 (14)	0.51878 (9)	0.0158 (6)
C18	1.0445 (2)	0.32104 (15)	0.51784 (9)	0.0194 (6)
C19	1.1597 (2)	0.37990 (15)	0.57564 (9)	0.0183 (6)
C20	1.1157 (2)	0.39803 (14)	0.63571 (8)	0.0154 (6)
C21	0.9580 (2)	0.35732 (15)	0.63734 (9)	0.0179 (6)
C22	0.8428 (2)	0.29883 (14)	0.57900 (9)	0.0176 (6)
C23	1.4061 (2)	0.21879 (16)	0.83210 (9)	0.0178 (6)
C24	1.4772 (2)	0.12590 (17)	0.81634 (9)	0.0221 (7)
C25	1.6353 (2)	0.14679 (18)	0.84711 (10)	0.0270 (7)
C26	1.7220 (2)	0.25646 (18)	0.89133 (10)	0.0279 (7)
C27	1.6504 (2)	0.34804 (18)	0.90722 (9)	0.0243 (7)
C28	1.4896 (2)	0.32895 (15)	0.87773 (9)	0.0184 (6)
C29	1.3772 (2)	0.40007 (15)	0.88474 (9)	0.0174 (6)
C30	1.3884 (2)	0.51433 (16)	0.92294 (9)	0.0216 (6)
C31	1.2529 (2)	0.55472 (16)	0.91847 (9)	0.0237 (7)
C32	1.1080 (2)	0.48341 (16)	0.87719 (9)	0.0232 (7)
C33	1.0940 (2)	0.37044 (16)	0.83848 (9)	0.0203 (6)
C34	1.2299 (2)	0.32919 (15)	0.84317 (8)	0.0168 (6)
C35	1.2409 (2)	0.57166 (15)	0.73505 (8)	0.0164 (6)
C36	1.1259 (2)	0.63469 (16)	0.73453 (9)	0.0206 (7)
C37	1.1654 (2)	0.74670 (16)	0.77859 (9)	0.0241 (7)
C38	1.3157 (2)	0.79489 (16)	0.82234 (9)	0.0252 (7)
C39	1.4295 (2)	0.73163 (16)	0.82228 (9)	0.0218 (7)
C40	1.3934 (2)	0.61985 (15)	0.77821 (8)	0.0174 (6)
C41	1.4833 (2)	0.53348 (15)	0.76303 (8)	0.0171 (6)
C42	1.6391 (2)	0.53119 (17)	0.78842 (9)	0.0217 (7)
C43	1.6901 (2)	0.43357 (17)	0.76092 (9)	0.0243 (7)
C44	1.5882 (2)	0.33869 (17)	0.71006 (9)	0.0218 (7)
C45	1.4338 (2)	0.33937 (15)	0.68432 (9)	0.0187 (6)
C46	1.38388 (19)	0.43789 (15)	0.71135 (9)	0.0158 (6)
C47	0.2343 (2)	0.1460 (2)	0.01670 (10)	0.0350 (8)
C48	0.1860 (3)	0.24619 (19)	0.00275 (10)	0.0359 (8)
C49	0.0761 (3)	0.28750 (19)	0.03170 (11)	0.0349 (8)
C50	0.0100 (2)	0.22926 (18)	0.07506 (10)	0.0330 (8)
C51	0.0549 (2)	0.12882 (18)	0.08912 (10)	0.0314 (8)
C52	0.1655 (2)	0.08784 (18)	0.06041 (10)	0.0316 (8)
C53	0.3556 (3)	0.1015 (3)	−0.01419 (13)	0.0664 (14)
H5	0.79327	−0.302566	0.716853	0.0255*
H6	0.614432	−0.479631	0.636538	0.029*
H9	0.797016	0.36223	0.407054	0.0264*
H10	0.601462	0.235088	0.309138	0.0275*
H12	0.781081	−0.060538	0.758882	0.0229*
H13	0.975041	0.109333	0.828957	0.0239*
H15	1.240917	0.103753	0.692063	0.0206*
H16	1.05174	−0.070101	0.624123	0.0197*
H18	1.074678	0.309159	0.476464	0.0233*
H19	1.268824	0.407962	0.574318	0.0219*
H21	0.928101	0.369448	0.67877	0.0214*
H22	0.73336	0.272158	0.580257	0.0211*
H24	1.418803	0.050566	0.78542	0.0265*
H25	1.687027	0.083942	0.837759	0.0324*
H26	1.832427	0.26862	0.910956	0.0334*
H27	1.709975	0.423322	0.937931	0.0292*
H30	1.487763	0.563819	0.951664	0.0259*
H31	1.258955	0.633302	0.944309	0.0284*
H32	1.015833	0.513397	0.875599	0.0278*
H33	0.994488	0.322131	0.809426	0.0243*
H36	1.022795	0.601748	0.704712	0.0247*
H37	1.088291	0.792348	0.779215	0.0289*
H38	1.339778	0.87255	0.85262	0.0303*
H39	1.532165	0.764749	0.85238	0.0261*
H42	1.709153	0.595594	0.824001	0.026*
H43	1.797274	0.43141	0.77721	0.0292*
H44	1.625892	0.271528	0.692545	0.0262*
H45	1.36389	0.274228	0.649106	0.0224*
H48	0.230306	0.287202	−0.027626	0.0431*
H49	0.045427	0.35713	0.021661	0.0419*
H50	−0.066503	0.258115	0.095291	0.0396*
H51	0.008847	0.087519	0.119002	0.0377*
H52	0.195737	0.018171	0.07064	0.0379*
H531	0.33868	0.107902	−0.059319	0.0797*
H532	0.460196	0.149839	0.009813	0.0797*
H533	0.345261	0.01819	−0.012781	0.0797*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.0176 (2)	0.0127 (2)	0.0177 (2)	0.00035 (16)	−0.00043 (17)	0.00184 (17)
S2	0.0206 (2)	0.0120 (2)	0.0297 (3)	−0.00181 (17)	0.00821 (19)	0.00029 (19)
S3	0.0161 (2)	0.0238 (2)	0.0161 (2)	0.00580 (18)	0.00098 (17)	0.00204 (18)
N1	0.0211 (8)	0.0159 (7)	0.0213 (9)	0.0027 (6)	0.0023 (6)	0.0007 (6)
N2	0.0199 (8)	0.0176 (7)	0.0195 (9)	0.0022 (6)	0.0004 (6)	0.0013 (6)
N3	0.0134 (8)	0.0165 (7)	0.0208 (8)	0.0034 (6)	−0.0003 (6)	0.0007 (6)
N4	0.0137 (8)	0.0153 (7)	0.0169 (8)	0.0031 (6)	0.0011 (6)	0.0000 (6)
C1	0.0119 (8)	0.0123 (8)	0.0202 (10)	0.0013 (6)	0.0051 (7)	−0.0008 (7)
C2	0.0113 (8)	0.0197 (8)	0.0154 (9)	0.0053 (7)	0.0031 (7)	0.0006 (7)
C3	0.0140 (9)	0.0105 (8)	0.0226 (10)	0.0004 (6)	0.0064 (7)	0.0007 (7)
C4	0.0138 (9)	0.0125 (8)	0.0233 (10)	0.0039 (6)	0.0069 (7)	0.0026 (7)
C5	0.0179 (9)	0.0173 (8)	0.0313 (11)	0.0053 (7)	0.0089 (8)	0.0092 (8)
C6	0.0229 (10)	0.0150 (9)	0.0387 (12)	0.0055 (7)	0.0129 (8)	0.0107 (8)
C7	0.0122 (9)	0.0195 (9)	0.0132 (9)	0.0060 (7)	0.0018 (7)	0.0009 (7)
C8	0.0137 (9)	0.0184 (8)	0.0148 (9)	0.0060 (7)	0.0033 (7)	0.0004 (7)
C9	0.0230 (10)	0.0215 (9)	0.0232 (11)	0.0078 (8)	0.0057 (8)	0.0071 (8)
C10	0.0235 (10)	0.0272 (10)	0.0216 (11)	0.0103 (8)	0.0061 (8)	0.0095 (8)
C11	0.0150 (9)	0.0135 (8)	0.0196 (10)	0.0063 (6)	0.0017 (7)	0.0058 (7)
C12	0.0162 (9)	0.0186 (9)	0.0232 (10)	0.0041 (7)	0.0065 (7)	0.0059 (7)
C13	0.0193 (10)	0.0203 (9)	0.0189 (10)	0.0054 (7)	0.0039 (7)	0.0025 (8)
C14	0.0138 (9)	0.0133 (8)	0.0218 (10)	0.0046 (6)	−0.0002 (7)	0.0042 (7)
C15	0.0131 (9)	0.0168 (8)	0.0219 (10)	0.0042 (7)	0.0037 (7)	0.0055 (7)
C16	0.0166 (9)	0.0151 (8)	0.0185 (10)	0.0056 (7)	0.0041 (7)	0.0048 (7)
C17	0.0169 (9)	0.0119 (8)	0.0184 (10)	0.0043 (6)	0.0032 (7)	0.0040 (7)
C18	0.0192 (9)	0.0212 (9)	0.0178 (10)	0.0057 (7)	0.0063 (7)	0.0029 (7)
C19	0.0122 (9)	0.0174 (8)	0.0232 (10)	0.0010 (7)	0.0042 (7)	0.0036 (7)
C20	0.0158 (9)	0.0118 (8)	0.0177 (9)	0.0043 (6)	0.0025 (7)	0.0022 (7)
C21	0.0176 (9)	0.0181 (8)	0.0179 (10)	0.0042 (7)	0.0074 (7)	0.0019 (7)
C22	0.0144 (9)	0.0161 (8)	0.0210 (10)	0.0024 (7)	0.0041 (7)	0.0034 (7)
C23	0.0143 (9)	0.0216 (9)	0.0172 (10)	0.0044 (7)	0.0020 (7)	0.0060 (7)
C24	0.0192 (10)	0.0244 (10)	0.0212 (10)	0.0078 (8)	0.0018 (7)	0.0025 (8)
C25	0.0231 (11)	0.0335 (11)	0.0267 (11)	0.0142 (9)	0.0041 (8)	0.0067 (9)
C26	0.0177 (10)	0.0411 (12)	0.0231 (11)	0.0088 (9)	0.0007 (8)	0.0067 (9)
C27	0.0202 (10)	0.0306 (11)	0.0177 (10)	0.0026 (8)	0.0019 (8)	0.0031 (8)
C28	0.0183 (9)	0.0193 (9)	0.0169 (10)	0.0032 (7)	0.0037 (7)	0.0056 (7)
C29	0.0165 (9)	0.0181 (8)	0.0167 (9)	0.0028 (7)	0.0031 (7)	0.0050 (7)
C30	0.0242 (10)	0.0182 (9)	0.0173 (10)	0.0001 (7)	0.0009 (7)	0.0033 (7)
C31	0.0338 (12)	0.0172 (9)	0.0192 (10)	0.0082 (8)	0.0045 (8)	0.0028 (8)
C32	0.0265 (11)	0.0216 (9)	0.0232 (11)	0.0112 (8)	0.0050 (8)	0.0048 (8)
C33	0.0196 (10)	0.0196 (9)	0.0198 (10)	0.0053 (7)	0.0015 (7)	0.0036 (8)
C34	0.0195 (9)	0.0147 (8)	0.0153 (9)	0.0038 (7)	0.0026 (7)	0.0039 (7)
C35	0.0182 (9)	0.0161 (8)	0.0144 (9)	0.0030 (7)	0.0048 (7)	0.0032 (7)
C36	0.0222 (10)	0.0206 (9)	0.0193 (10)	0.0078 (7)	0.0049 (8)	0.0031 (8)
C37	0.0305 (11)	0.0222 (9)	0.0231 (11)	0.0136 (8)	0.0072 (8)	0.0049 (8)
C38	0.0361 (12)	0.0181 (9)	0.0193 (10)	0.0073 (8)	0.0059 (8)	−0.0002 (8)
C39	0.0239 (10)	0.0197 (9)	0.0174 (10)	0.0023 (7)	0.0014 (8)	0.0020 (8)
C40	0.0190 (9)	0.0182 (8)	0.0135 (9)	0.0033 (7)	0.0024 (7)	0.0040 (7)
C41	0.0182 (9)	0.0181 (8)	0.0153 (9)	0.0042 (7)	0.0032 (7)	0.0066 (7)
C42	0.0181 (10)	0.0267 (10)	0.0180 (10)	0.0031 (8)	0.0012 (7)	0.0067 (8)
C43	0.0198 (10)	0.0335 (11)	0.0240 (11)	0.0103 (8)	0.0056 (8)	0.0137 (9)
C44	0.0241 (10)	0.0259 (10)	0.0220 (10)	0.0119 (8)	0.0090 (8)	0.0119 (8)
C45	0.0201 (10)	0.0176 (9)	0.0180 (10)	0.0036 (7)	0.0056 (7)	0.0045 (7)
C46	0.0134 (9)	0.0170 (8)	0.0186 (9)	0.0035 (6)	0.0059 (7)	0.0071 (7)
C47	0.0244 (12)	0.0459 (13)	0.0258 (12)	0.0015 (10)	0.0033 (9)	−0.0005 (10)
C48	0.0352 (13)	0.0396 (13)	0.0226 (12)	−0.0085 (10)	0.0022 (9)	0.0103 (10)
C49	0.0375 (13)	0.0277 (11)	0.0337 (13)	0.0041 (9)	−0.0032 (10)	0.0109 (10)
C50	0.0319 (12)	0.0300 (11)	0.0337 (13)	0.0075 (9)	0.0048 (9)	0.0036 (10)
C51	0.0377 (13)	0.0307 (11)	0.0245 (12)	0.0050 (9)	0.0068 (9)	0.0095 (9)
C52	0.0355 (13)	0.0299 (11)	0.0295 (12)	0.0114 (9)	0.0033 (9)	0.0087 (9)
C53	0.0531 (19)	0.086 (2)	0.061 (2)	0.0211 (16)	0.0292 (15)	0.0022 (17)

Geometric parameters (Å, º)

S1—C1	1.7345 (18)	C25—C26	1.394 (2)
S1—C2	1.7369 (19)	C25—H25	0.96
S2—C3	1.7249 (17)	C26—C27	1.385 (3)
S2—C6	1.706 (2)	C26—H26	0.96
S3—C7	1.7317 (18)	C27—C28	1.399 (3)
S3—C10	1.708 (2)	C27—H27	0.96
N1—N2	1.368 (2)	C28—C29	1.450 (3)
N1—C1	1.306 (2)	C29—C30	1.396 (2)
N2—C2	1.307 (2)	C29—C34	1.408 (2)
N3—C14	1.4173 (19)	C30—C31	1.386 (3)
N3—C23	1.400 (2)	C30—H30	0.96
N3—C34	1.395 (2)	C31—C32	1.393 (2)
N4—C20	1.422 (2)	C31—H31	0.96
N4—C35	1.400 (2)	C32—C33	1.382 (3)
N4—C46	1.406 (2)	C32—H32	0.96
C1—C3	1.453 (3)	C33—C34	1.394 (3)
C2—C7	1.449 (3)	C33—H33	0.96
C3—C4	1.374 (2)	C35—C36	1.389 (3)
C4—C5	1.429 (3)	C35—C40	1.412 (2)
C4—C11	1.474 (2)	C36—C37	1.384 (2)
C5—C6	1.358 (2)	C36—H36	0.96
C5—H5	0.96	C37—C38	1.402 (2)
C6—H6	0.96	C37—H37	0.96
C7—C8	1.376 (2)	C38—C39	1.383 (3)
C8—C9	1.422 (3)	C38—H38	0.96
C8—C17	1.487 (2)	C39—C40	1.385 (2)
C9—C10	1.358 (2)	C39—H39	0.96
C9—H9	0.96	C40—C41	1.450 (3)
C10—H10	0.96	C41—C42	1.399 (3)
C11—C12	1.397 (3)	C41—C46	1.400 (2)
C11—C16	1.397 (3)	C42—C43	1.389 (3)
C12—C13	1.387 (2)	C42—H42	0.96
C12—H12	0.96	C43—C44	1.394 (2)
C13—C14	1.390 (3)	C43—H43	0.96
C13—H13	0.96	C44—C45	1.384 (3)
C14—C15	1.390 (3)	C44—H44	0.96
C15—C16	1.382 (2)	C45—C46	1.389 (3)
C15—H15	0.96	C45—H45	0.96
C16—H16	0.96	C47—C48	1.394 (4)
C17—C18	1.391 (3)	C47—C52	1.396 (3)
C17—C22	1.395 (3)	C47—C53	1.503 (4)
C18—C19	1.386 (2)	C48—C49	1.377 (3)
C18—H18	0.96	C48—H48	0.96
C19—C20	1.394 (3)	C49—C50	1.380 (3)
C19—H19	0.96	C49—H49	0.96
C20—C21	1.385 (3)	C50—C51	1.384 (3)
C21—C22	1.393 (2)	C50—H50	0.96
C21—H21	0.96	C51—C52	1.379 (3)
C22—H22	0.96	C51—H51	0.96
C23—C24	1.394 (3)	C52—H52	0.96
C23—C28	1.404 (2)	C53—H531	0.96
C24—C25	1.382 (3)	C53—H532	0.96
C24—H24	0.96	C53—H533	0.96
C1—S1—C2	86.93 (8)	C25—C26—H26	119.69
C3—S2—C6	91.85 (8)	C27—C26—H26	119.69
C7—S3—C10	91.53 (8)	C26—C27—C28	118.85 (15)
N2—N1—C1	112.96 (13)	C26—C27—H27	120.58
N1—N2—C2	113.00 (14)	C28—C27—H27	120.57
C14—N3—C23	124.96 (15)	C23—C28—C27	119.36 (18)
C14—N3—C34	126.68 (15)	C23—C28—C29	106.91 (14)
C23—N3—C34	108.11 (12)	C27—C28—C29	133.71 (15)
C20—N4—C35	125.26 (15)	C28—C29—C30	133.67 (15)
C20—N4—C46	124.64 (15)	C28—C29—C34	106.71 (14)
C35—N4—C46	108.07 (12)	C30—C29—C34	119.60 (18)
S1—C1—N1	113.63 (14)	C29—C30—C31	118.49 (14)
S1—C1—C3	126.63 (11)	C29—C30—H30	120.76
N1—C1—C3	119.66 (14)	C31—C30—H30	120.76
S1—C2—N2	113.48 (14)	C30—C31—C32	121.21 (17)
S1—C2—C7	126.69 (11)	C30—C31—H31	119.39
N2—C2—C7	119.82 (15)	C32—C31—H31	119.39
S2—C3—C1	115.51 (11)	C31—C32—C33	121.40 (19)
S2—C3—C4	111.58 (14)	C31—C32—H32	119.3
C1—C3—C4	132.71 (14)	C33—C32—H32	119.3
C3—C4—C5	111.49 (13)	C32—C33—C34	117.53 (15)
C3—C4—C11	127.21 (17)	C32—C33—H33	121.24
C5—C4—C11	121.26 (16)	C34—C33—H33	121.24
C4—C5—C6	113.08 (18)	N3—C34—C29	109.15 (16)
C4—C5—H5	123.46	N3—C34—C33	129.09 (13)
C6—C5—H5	123.46	C29—C34—C33	121.75 (15)
S2—C6—C5	111.98 (15)	N4—C35—C36	129.26 (14)
S2—C6—H6	124.01	N4—C35—C40	108.98 (16)
C5—C6—H6	124.01	C36—C35—C40	121.69 (15)
S3—C7—C2	116.50 (10)	C35—C36—C37	117.55 (16)
S3—C7—C8	111.44 (14)	C35—C36—H36	121.23
C2—C7—C8	131.86 (15)	C37—C36—H36	121.23
C7—C8—C9	111.73 (14)	C36—C37—C38	121.3 (2)
C7—C8—C17	126.56 (17)	C36—C37—H37	119.33
C9—C8—C17	121.66 (14)	C38—C37—H37	119.33
C8—C9—C10	113.09 (16)	C37—C38—C39	120.65 (16)
C8—C9—H9	123.45	C37—C38—H38	119.68
C10—C9—H9	123.45	C39—C38—H38	119.68
S3—C10—C9	112.21 (16)	C38—C39—C40	119.11 (15)
S3—C10—H10	123.9	C38—C39—H39	120.44
C9—C10—H10	123.9	C40—C39—H39	120.45
C4—C11—C12	119.83 (16)	C35—C40—C39	119.64 (18)
C4—C11—C16	121.23 (16)	C35—C40—C41	106.66 (14)
C12—C11—C16	118.76 (13)	C39—C40—C41	133.67 (16)
C11—C12—C13	120.86 (17)	C40—C41—C42	133.26 (14)
C11—C12—H12	119.57	C40—C41—C46	107.31 (15)
C13—C12—H12	119.57	C42—C41—C46	119.43 (17)
C12—C13—C14	119.41 (17)	C41—C42—C43	118.44 (14)
C12—C13—H13	120.29	C41—C42—H42	120.78
C14—C13—H13	120.29	C43—C42—H42	120.78
N3—C14—C13	120.13 (16)	C42—C43—C44	121.07 (18)
N3—C14—C15	119.34 (16)	C42—C43—H43	119.46
C13—C14—C15	120.47 (13)	C44—C43—H43	119.46
C14—C15—C16	119.73 (17)	C43—C44—C45	121.30 (19)
C14—C15—H15	120.13	C43—C44—H44	119.35
C16—C15—H15	120.13	C45—C44—H44	119.35
C11—C16—C15	120.73 (17)	C44—C45—C46	117.47 (14)
C11—C16—H16	119.63	C44—C45—H45	121.26
C15—C16—H16	119.63	C46—C45—H45	121.26
C8—C17—C18	118.58 (17)	N4—C46—C41	108.98 (15)
C8—C17—C22	122.42 (16)	N4—C46—C45	128.74 (13)
C18—C17—C22	118.97 (14)	C41—C46—C45	122.27 (16)
C17—C18—C19	121.12 (18)	C48—C47—C52	117.6 (2)
C17—C18—H18	119.44	C48—C47—C53	121.5 (2)
C19—C18—H18	119.44	C52—C47—C53	120.9 (2)
C18—C19—C20	119.49 (16)	C47—C48—C49	121.3 (2)
C18—C19—H19	120.26	C47—C48—H48	119.35
C20—C19—H19	120.26	C49—C48—H48	119.35
N4—C20—C19	118.98 (15)	C48—C49—C50	120.3 (2)
N4—C20—C21	120.99 (16)	C48—C49—H49	119.85
C19—C20—C21	120.02 (14)	C50—C49—H49	119.85
C20—C21—C22	120.17 (17)	C49—C50—C51	119.4 (2)
C20—C21—H21	119.91	C49—C50—H50	120.31
C22—C21—H21	119.91	C51—C50—H50	120.31
C17—C22—C21	120.21 (16)	C50—C51—C52	120.3 (2)
C17—C22—H22	119.9	C50—C51—H51	119.84
C21—C22—H22	119.9	C52—C51—H51	119.84
N3—C23—C24	128.81 (13)	C47—C52—C51	121.1 (2)
N3—C23—C28	109.09 (16)	C47—C52—H52	119.46
C24—C23—C28	122.03 (16)	C51—C52—H52	119.46
C23—C24—C25	117.19 (15)	C47—C53—H531	109.47
C23—C24—H24	121.41	C47—C53—H532	109.47
C25—C24—H24	121.41	C47—C53—H533	109.47
C24—C25—C26	121.9 (2)	H531—C53—H532	109.47
C24—C25—H25	119.04	H531—C53—H533	109.47
C26—C25—H25	119.04	H532—C53—H533	109.47
C25—C26—C27	120.63 (18)

(sesqui_dioxane)

Crystal data

C52H40N4O3S3	F(000) = 1808
Mr = 865.1	Dx = 1.383 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yabc	Cell parameters from 71107 reflections
a = 12.5233 (4) Å	θ = 2.7–38.1°
b = 11.2845 (4) Å	µ = 0.23 mm^−1
c = 29.4786 (10) Å	T = 100 K
β = 94.1313 (18)°	Fragment, clear yellow
V = 4155.1 (2) Å^3	0.60 × 0.50 × 0.35 mm
Z = 4

Data collection

Bruker KAPPA APEX II CCD diffractometer	22872 independent reflections
Radiation source: X-ray tube	15423 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.046
ω and π scans	θmax = 38.5°, θmin = 1.4°
Absorption correction: multi-scan SADABS	h = −21→21
Tmin = 0.87, Tmax = 0.92	k = −18→19
217035 measured reflections	l = −51→51

Refinement

Refinement on F	160 constraints
R[F^2 > 2σ(F^2)] = 0.045	H-atom parameters constrained
wR(F^2) = 0.052	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0001F^2)
S = 2.18	(Δ/σ)max = 0.041
22872 reflections	Δρmax = 0.67 e Å^−3
559 parameters	Δρmin = −0.38 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
S1	0.071228 (18)	0.38171 (2)	0.193584 (7)	0.01462 (6)
S2	0.19283 (2)	0.18363 (2)	0.079699 (7)	0.01877 (6)
S3	0.20013 (2)	0.74328 (2)	0.197056 (8)	0.01946 (6)
O1	0.87362 (7)	0.21246 (8)	−0.03078 (3)	0.0331 (3)
O2	0.88214 (6)	0.43335 (7)	0.01476 (2)	0.0243 (2)
O3	0.44727 (7)	0.95285 (9)	0.03680 (3)	0.0368 (3)
N1	0.18968 (8)	0.41127 (8)	0.12729 (3)	0.0257 (3)
N2	0.19485 (8)	0.51543 (8)	0.15078 (3)	0.0252 (3)
N3	−0.18068 (6)	0.04055 (7)	0.29244 (2)	0.0158 (2)
N4	−0.06984 (6)	0.30122 (7)	0.37971 (3)	0.0158 (2)
C1	0.13005 (7)	0.33169 (8)	0.14576 (3)	0.0155 (2)
C2	0.13874 (7)	0.51391 (8)	0.18668 (3)	0.0154 (2)
C3	0.12269 (7)	0.21286 (8)	0.12697 (3)	0.0145 (2)
C4	0.06953 (7)	0.11446 (8)	0.14109 (3)	0.0140 (2)
C5	0.08553 (8)	0.01502 (9)	0.11250 (3)	0.0181 (2)
C6	0.14990 (8)	0.03967 (9)	0.07825 (3)	0.0202 (3)
C7	0.14368 (7)	0.61518 (8)	0.21709 (3)	0.0145 (2)
C8	0.12119 (7)	0.62590 (8)	0.26210 (3)	0.0143 (2)
C9	0.15069 (7)	0.74018 (9)	0.27975 (3)	0.0183 (2)
C10	0.19214 (8)	0.81199 (9)	0.24825 (3)	0.0206 (3)
C11	0.00488 (7)	0.10783 (8)	0.18142 (3)	0.0139 (2)
C12	−0.10631 (7)	0.11745 (9)	0.17662 (3)	0.0168 (2)
C13	−0.16799 (7)	0.09775 (9)	0.21317 (3)	0.0169 (2)
C14	−0.11844 (7)	0.06891 (8)	0.25559 (3)	0.0149 (2)
C15	−0.00693 (7)	0.06546 (9)	0.26144 (3)	0.0164 (2)
C16	0.05381 (7)	0.08463 (9)	0.22459 (3)	0.0160 (2)
C17	0.07382 (7)	0.53424 (8)	0.29053 (3)	0.0135 (2)
C18	0.13053 (7)	0.49506 (9)	0.33033 (3)	0.0158 (2)
C19	0.08441 (7)	0.41675 (9)	0.35956 (3)	0.0165 (2)
C20	−0.01962 (7)	0.37677 (8)	0.34910 (3)	0.0146 (2)
C21	−0.07606 (7)	0.41345 (9)	0.30928 (3)	0.0155 (2)
C22	−0.02990 (7)	0.49207 (8)	0.28023 (3)	0.0151 (2)
C23	−0.16599 (7)	−0.05933 (8)	0.32037 (3)	0.0147 (2)
C24	−0.09571 (8)	−0.15407 (9)	0.31718 (3)	0.0176 (2)
C25	−0.09873 (8)	−0.24317 (9)	0.34956 (3)	0.0193 (3)
C26	−0.16966 (8)	−0.23841 (9)	0.38415 (3)	0.0198 (3)
C27	−0.24049 (8)	−0.14512 (9)	0.38657 (3)	0.0186 (3)
C28	−0.23974 (7)	−0.05505 (8)	0.35411 (3)	0.0150 (2)
C29	−0.30248 (7)	0.05105 (8)	0.34642 (3)	0.0152 (2)
C30	−0.38559 (8)	0.10225 (9)	0.36886 (3)	0.0191 (3)
C31	−0.42956 (8)	0.20743 (9)	0.35264 (3)	0.0210 (3)
C32	−0.39197 (8)	0.26290 (9)	0.31427 (3)	0.0205 (3)
C33	−0.30867 (8)	0.21421 (9)	0.29151 (3)	0.0179 (2)
C34	−0.26456 (7)	0.10810 (8)	0.30814 (3)	0.0148 (2)
C35	−0.16106 (7)	0.33032 (9)	0.40192 (3)	0.0159 (2)
C36	−0.22360 (8)	0.43152 (9)	0.39787 (3)	0.0188 (3)
C37	−0.30978 (8)	0.43949 (10)	0.42491 (3)	0.0212 (3)
C38	−0.33293 (8)	0.34875 (10)	0.45506 (3)	0.0236 (3)
C39	−0.27007 (8)	0.24787 (10)	0.45899 (3)	0.0223 (3)
C40	−0.18233 (7)	0.23819 (9)	0.43240 (3)	0.0170 (2)
C41	−0.10020 (8)	0.14969 (9)	0.42846 (3)	0.0175 (2)
C42	−0.08054 (9)	0.03925 (10)	0.44861 (3)	0.0226 (3)
C43	0.00622 (9)	−0.02590 (10)	0.43659 (3)	0.0244 (3)
C44	0.07408 (8)	0.01769 (10)	0.40469 (3)	0.0228 (3)
C45	0.05661 (8)	0.12724 (9)	0.38401 (3)	0.0189 (3)
C46	−0.03140 (7)	0.19226 (8)	0.39617 (3)	0.0160 (2)
C47	0.80231 (10)	0.30685 (11)	−0.04452 (4)	0.0339 (4)
C48	0.85225 (9)	0.42513 (11)	−0.03281 (4)	0.0282 (3)
C49	0.95454 (9)	0.33966 (10)	0.02754 (4)	0.0245 (3)
C50	0.90396 (9)	0.22141 (10)	0.01655 (4)	0.0269 (3)
C51	0.54937 (11)	1.10962 (13)	0.00476 (4)	0.0395 (4)
C52	0.45101 (10)	1.07707 (13)	0.02839 (4)	0.0386 (4)
H5	0.054237	−0.061413	0.116887	0.0217*
H6	0.168862	−0.017139	0.055958	0.0242*
H9	0.142206	0.76388	0.310565	0.0219*
H10	0.214363	0.892253	0.254208	0.0247*
H12	−0.140825	0.13803	0.147554	0.0202*
H13	−0.244549	0.103983	0.209249	0.0203*
H15	0.027728	0.049831	0.290949	0.0197*
H16	0.130499	0.081919	0.228817	0.0192*
H18	0.202257	0.522667	0.337539	0.0189*
H19	0.123993	0.390375	0.3868	0.0198*
H21	−0.147196	0.384334	0.301837	0.0187*
H22	−0.069541	0.517607	0.252883	0.0181*
H24	−0.04703	−0.157654	0.293502	0.0211*
H25	−0.051122	−0.309554	0.3482	0.0232*
H26	−0.169059	−0.300584	0.406391	0.0237*
H27	−0.289391	−0.142268	0.410178	0.0223*
H30	−0.411651	0.064814	0.395144	0.023*
H31	−0.486708	0.243214	0.367813	0.0252*
H32	−0.424256	0.335755	0.30351	0.0246*
H33	−0.282669	0.252348	0.265366	0.0215*
H36	−0.208011	0.493804	0.377167	0.0226*
H37	−0.354396	0.508741	0.422857	0.0255*
H38	−0.393145	0.35658	0.473231	0.0283*
H39	−0.286386	0.18565	0.479594	0.0267*
H42	−0.126727	0.009035	0.470516	0.0271*
H43	0.020312	−0.10205	0.45026	0.0293*
H44	0.134041	−0.02928	0.396945	0.0273*
H45	0.103323	0.156941	0.362209	0.0226*
H471	0.737086	0.298688	−0.029575	0.0407*
H472	0.785039	0.302453	−0.076739	0.0407*
H481	0.914406	0.435909	−0.049611	0.0339*
H482	0.802331	0.487083	−0.041466	0.0339*
H491	0.974151	0.344194	0.059579	0.0294*
H492	1.018265	0.34796	0.011561	0.0294*
H501	0.953803	0.159442	0.025272	0.0322*
H502	0.841895	0.211745	0.033502	0.0322*
H511	0.549266	1.193304	−0.001115	0.0473*
H512	0.61206	1.09123	0.024149	0.0473*
H521	0.450999	1.119146	0.056696	0.0463*
H522	0.388325	1.100452	0.009894	0.0463*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.01653 (10)	0.01426 (10)	0.01372 (9)	−0.00212 (8)	0.00552 (7)	−0.00029 (7)
S2	0.02277 (11)	0.02206 (12)	0.01231 (9)	−0.00128 (9)	0.00706 (8)	−0.00135 (8)
S3	0.02141 (11)	0.01582 (11)	0.02111 (11)	−0.00496 (9)	0.00120 (9)	0.00418 (8)
O1	0.0365 (5)	0.0257 (4)	0.0376 (5)	−0.0007 (3)	0.0055 (4)	−0.0097 (3)
O2	0.0280 (4)	0.0214 (4)	0.0239 (3)	0.0025 (3)	0.0041 (3)	−0.0014 (3)
O3	0.0372 (5)	0.0568 (6)	0.0175 (3)	0.0082 (4)	0.0080 (3)	0.0097 (4)
N1	0.0395 (5)	0.0208 (4)	0.0186 (4)	−0.0099 (4)	0.0145 (4)	−0.0028 (3)
N2	0.0391 (5)	0.0190 (4)	0.0192 (4)	−0.0107 (4)	0.0146 (3)	−0.0024 (3)
N3	0.0157 (3)	0.0185 (4)	0.0137 (3)	0.0012 (3)	0.0047 (3)	0.0020 (3)
N4	0.0158 (3)	0.0186 (4)	0.0137 (3)	−0.0006 (3)	0.0058 (3)	0.0000 (3)
C1	0.0190 (4)	0.0171 (4)	0.0107 (3)	−0.0012 (3)	0.0041 (3)	0.0005 (3)
C2	0.0181 (4)	0.0145 (4)	0.0138 (4)	−0.0022 (3)	0.0023 (3)	0.0025 (3)
C3	0.0158 (4)	0.0176 (4)	0.0105 (3)	0.0005 (3)	0.0034 (3)	−0.0001 (3)
C4	0.0142 (4)	0.0158 (4)	0.0121 (3)	0.0003 (3)	0.0015 (3)	0.0006 (3)
C5	0.0200 (4)	0.0166 (4)	0.0178 (4)	−0.0004 (3)	0.0016 (3)	−0.0013 (3)
C6	0.0243 (5)	0.0206 (5)	0.0156 (4)	0.0018 (4)	0.0019 (3)	−0.0039 (3)
C7	0.0144 (4)	0.0136 (4)	0.0156 (4)	−0.0014 (3)	0.0017 (3)	0.0018 (3)
C8	0.0114 (4)	0.0149 (4)	0.0166 (4)	0.0002 (3)	0.0012 (3)	−0.0005 (3)
C9	0.0160 (4)	0.0172 (4)	0.0215 (4)	−0.0007 (3)	0.0007 (3)	−0.0047 (3)
C10	0.0184 (4)	0.0146 (4)	0.0283 (5)	−0.0016 (3)	−0.0016 (4)	−0.0019 (4)
C11	0.0156 (4)	0.0134 (4)	0.0130 (3)	−0.0013 (3)	0.0024 (3)	0.0012 (3)
C12	0.0167 (4)	0.0206 (5)	0.0131 (4)	−0.0003 (3)	0.0007 (3)	0.0025 (3)
C13	0.0131 (4)	0.0223 (5)	0.0155 (4)	0.0003 (3)	0.0015 (3)	0.0018 (3)
C14	0.0158 (4)	0.0164 (4)	0.0130 (3)	−0.0006 (3)	0.0039 (3)	0.0001 (3)
C15	0.0160 (4)	0.0207 (5)	0.0126 (4)	−0.0009 (3)	0.0005 (3)	0.0016 (3)
C16	0.0132 (4)	0.0203 (5)	0.0146 (4)	−0.0011 (3)	0.0012 (3)	0.0017 (3)
C17	0.0129 (4)	0.0146 (4)	0.0134 (3)	0.0007 (3)	0.0037 (3)	−0.0024 (3)
C18	0.0123 (4)	0.0213 (5)	0.0138 (4)	−0.0017 (3)	0.0020 (3)	−0.0023 (3)
C19	0.0157 (4)	0.0221 (5)	0.0117 (3)	−0.0002 (3)	0.0015 (3)	−0.0003 (3)
C20	0.0154 (4)	0.0166 (4)	0.0125 (3)	−0.0007 (3)	0.0052 (3)	−0.0017 (3)
C21	0.0131 (4)	0.0191 (4)	0.0147 (4)	−0.0018 (3)	0.0022 (3)	−0.0023 (3)
C22	0.0129 (4)	0.0188 (4)	0.0136 (4)	0.0002 (3)	0.0010 (3)	−0.0016 (3)
C23	0.0162 (4)	0.0166 (4)	0.0114 (3)	−0.0014 (3)	0.0019 (3)	−0.0002 (3)
C24	0.0194 (4)	0.0187 (4)	0.0150 (4)	0.0015 (3)	0.0039 (3)	−0.0012 (3)
C25	0.0226 (5)	0.0174 (5)	0.0180 (4)	0.0013 (4)	0.0018 (3)	−0.0007 (3)
C26	0.0266 (5)	0.0171 (5)	0.0157 (4)	−0.0025 (4)	0.0020 (3)	0.0016 (3)
C27	0.0220 (4)	0.0197 (5)	0.0146 (4)	−0.0036 (4)	0.0056 (3)	−0.0003 (3)
C28	0.0155 (4)	0.0170 (4)	0.0127 (3)	−0.0020 (3)	0.0032 (3)	−0.0019 (3)
C29	0.0147 (4)	0.0175 (4)	0.0135 (3)	−0.0021 (3)	0.0020 (3)	−0.0019 (3)
C30	0.0166 (4)	0.0234 (5)	0.0179 (4)	−0.0016 (4)	0.0047 (3)	−0.0041 (3)
C31	0.0160 (4)	0.0230 (5)	0.0240 (5)	0.0005 (4)	0.0024 (3)	−0.0078 (4)
C32	0.0183 (4)	0.0192 (5)	0.0235 (4)	0.0015 (4)	−0.0020 (3)	−0.0037 (4)
C33	0.0167 (4)	0.0188 (4)	0.0181 (4)	−0.0002 (3)	0.0003 (3)	−0.0005 (3)
C34	0.0135 (4)	0.0163 (4)	0.0145 (4)	−0.0010 (3)	0.0016 (3)	−0.0029 (3)
C35	0.0148 (4)	0.0215 (5)	0.0121 (3)	−0.0033 (3)	0.0042 (3)	−0.0033 (3)
C36	0.0182 (4)	0.0219 (5)	0.0171 (4)	−0.0016 (4)	0.0056 (3)	−0.0029 (3)
C37	0.0195 (4)	0.0260 (5)	0.0189 (4)	0.0000 (4)	0.0058 (3)	−0.0064 (4)
C38	0.0190 (4)	0.0353 (6)	0.0175 (4)	−0.0023 (4)	0.0080 (3)	−0.0048 (4)
C39	0.0213 (5)	0.0316 (6)	0.0145 (4)	−0.0060 (4)	0.0064 (3)	−0.0009 (4)
C40	0.0170 (4)	0.0227 (5)	0.0115 (3)	−0.0042 (3)	0.0031 (3)	−0.0021 (3)
C41	0.0182 (4)	0.0220 (5)	0.0124 (4)	−0.0046 (3)	0.0015 (3)	−0.0010 (3)
C42	0.0252 (5)	0.0256 (5)	0.0169 (4)	−0.0054 (4)	0.0003 (4)	0.0038 (4)
C43	0.0284 (5)	0.0226 (5)	0.0215 (4)	−0.0015 (4)	−0.0030 (4)	0.0036 (4)
C44	0.0223 (5)	0.0244 (5)	0.0213 (4)	0.0034 (4)	−0.0009 (4)	−0.0029 (4)
C45	0.0191 (4)	0.0222 (5)	0.0154 (4)	−0.0004 (4)	0.0023 (3)	−0.0021 (3)
C46	0.0178 (4)	0.0188 (4)	0.0114 (3)	−0.0028 (3)	0.0009 (3)	−0.0017 (3)
C47	0.0335 (6)	0.0365 (7)	0.0309 (6)	−0.0032 (5)	−0.0030 (5)	−0.0038 (5)
C48	0.0325 (6)	0.0280 (6)	0.0242 (5)	0.0010 (5)	0.0023 (4)	0.0048 (4)
C49	0.0230 (5)	0.0262 (5)	0.0246 (5)	0.0014 (4)	0.0033 (4)	0.0019 (4)
C50	0.0260 (5)	0.0220 (5)	0.0338 (6)	0.0028 (4)	0.0108 (4)	0.0043 (4)
C51	0.0430 (7)	0.0470 (8)	0.0290 (6)	0.0020 (6)	0.0065 (5)	−0.0002 (5)
C52	0.0400 (7)	0.0532 (9)	0.0235 (5)	0.0138 (6)	0.0084 (5)	0.0000 (5)

Geometric parameters (Å, º)

S1—C1	1.7315 (9)	C23—C28	1.4059 (13)
S1—C2	1.7339 (9)	C24—C25	1.3888 (14)
S2—C3	1.7315 (9)	C24—H24	0.96
S2—C6	1.7107 (11)	C25—C26	1.4008 (14)
S3—C7	1.7316 (9)	C25—H25	0.96
S3—C10	1.7061 (10)	C26—C27	1.3818 (14)
O1—C47	1.4297 (15)	C26—H26	0.96
O1—C50	1.4231 (14)	C27—C28	1.3965 (13)
O2—C48	1.4280 (13)	C27—H27	0.96
O2—C49	1.4256 (13)	C28—C29	1.4410 (13)
O3—C51^i	1.4166 (15)	C29—C30	1.3979 (13)
O3—C52	1.4249 (18)	C29—C34	1.4110 (13)
N1—N2	1.3634 (13)	C30—C31	1.3795 (14)
N1—C1	1.3112 (13)	C30—H30	0.96
N2—C2	1.3119 (13)	C31—C32	1.4031 (15)
N3—C14	1.4184 (12)	C31—H31	0.96
N3—C23	1.4002 (12)	C32—C33	1.3932 (14)
N3—C34	1.4032 (12)	C32—H32	0.96
N4—C20	1.4207 (12)	C33—C34	1.3929 (13)
N4—C35	1.3961 (12)	C33—H33	0.96
N4—C46	1.3947 (12)	C35—C36	1.3850 (14)
C1—C3	1.4513 (13)	C35—C40	1.4120 (13)
C2—C7	1.4510 (13)	C36—C37	1.3900 (14)
C3—C4	1.3745 (13)	C36—H36	0.96
C4—C5	1.4262 (13)	C37—C38	1.4000 (15)
C4—C11	1.4877 (12)	C37—H37	0.96
C5—C6	1.3652 (14)	C38—C39	1.3841 (16)
C5—H5	0.96	C38—H38	0.96
C6—H6	0.96	C39—C40	1.3993 (14)
C7—C8	1.3814 (12)	C39—H39	0.96
C8—C9	1.4292 (13)	C40—C41	1.4442 (14)
C8—C17	1.4818 (13)	C41—C42	1.3948 (14)
C9—C10	1.3630 (14)	C41—C46	1.4134 (13)
C9—H9	0.96	C42—C43	1.3792 (15)
C10—H10	0.96	C42—H42	0.96
C11—C12	1.3937 (13)	C43—C44	1.4014 (15)
C11—C16	1.3969 (12)	C43—H43	0.96
C12—C13	1.3881 (13)	C44—C45	1.3888 (15)
C12—H12	0.96	C44—H44	0.96
C13—C14	1.3938 (12)	C45—C46	1.3923 (14)
C13—H13	0.96	C45—H45	0.96
C14—C15	1.3952 (13)	C47—C48	1.5036 (17)
C15—C16	1.3874 (13)	C47—H471	0.96
C15—H15	0.96	C47—H472	0.96
C16—H16	0.96	C48—H481	0.96
C17—C18	1.3988 (12)	C48—H482	0.96
C17—C22	1.3961 (12)	C49—C50	1.5024 (15)
C18—C19	1.3888 (13)	C49—H491	0.96
C18—H18	0.96	C49—H492	0.96
C19—C20	1.3921 (13)	C50—H501	0.96
C19—H19	0.96	C50—H502	0.96
C20—C21	1.3890 (12)	C51—C52	1.5037 (19)
C21—C22	1.3878 (13)	C51—H511	0.96
C21—H21	0.96	C51—H512	0.96
C22—H22	0.96	C52—H521	0.96
C23—C24	1.3922 (13)	C52—H522	0.96
C1—S1—C2	86.86 (4)	C28—C27—H27	120.56
C3—S2—C6	91.39 (5)	C23—C28—C27	119.80 (9)
C7—S3—C10	91.51 (5)	C23—C28—C29	107.21 (8)
C47—O1—C50	110.00 (9)	C27—C28—C29	133.00 (9)
C48—O2—C49	109.16 (8)	C28—C29—C30	133.25 (9)
C51^i—O3—C52	109.62 (9)	C28—C29—C34	107.09 (8)
N2—N1—C1	112.77 (8)	C30—C29—C34	119.66 (9)
N1—N2—C2	112.95 (9)	C29—C30—C31	118.93 (9)
C14—N3—C23	125.17 (8)	C29—C30—H30	120.54
C14—N3—C34	126.57 (8)	C31—C30—H30	120.53
C23—N3—C34	108.24 (7)	C30—C31—C32	120.97 (9)
C20—N4—C35	124.84 (8)	C30—C31—H31	119.51
C20—N4—C46	126.33 (8)	C32—C31—H31	119.51
C35—N4—C46	108.54 (7)	C31—C32—C33	121.23 (9)
S1—C1—N1	113.78 (7)	C31—C32—H32	119.38
S1—C1—C3	126.37 (7)	C33—C32—H32	119.38
N1—C1—C3	119.78 (8)	C32—C33—C34	117.47 (9)
S1—C2—N2	113.58 (7)	C32—C33—H33	121.26
S1—C2—C7	127.19 (7)	C34—C33—H33	121.26
N2—C2—C7	119.12 (8)	N3—C34—C29	108.60 (8)
S2—C3—C1	117.47 (7)	N3—C34—C33	129.67 (8)
S2—C3—C4	112.00 (7)	C29—C34—C33	121.73 (9)
C1—C3—C4	130.51 (8)	N4—C35—C36	129.07 (9)
C3—C4—C5	111.40 (8)	N4—C35—C40	108.87 (8)
C3—C4—C11	125.87 (8)	C36—C35—C40	122.05 (8)
C5—C4—C11	122.71 (8)	C35—C36—C37	117.48 (9)
C4—C5—C6	113.10 (9)	C35—C36—H36	121.26
C4—C5—H5	123.45	C37—C36—H36	121.26
C6—C5—H5	123.45	C36—C37—C38	121.44 (10)
S2—C6—C5	112.10 (7)	C36—C37—H37	119.28
S2—C6—H6	123.95	C38—C37—H37	119.28
C5—C6—H6	123.95	C37—C38—C39	120.81 (10)
S3—C7—C2	116.55 (7)	C37—C38—H38	119.6
S3—C7—C8	111.78 (7)	C39—C38—H38	119.6
C2—C7—C8	131.29 (8)	C38—C39—C40	118.83 (10)
C7—C8—C9	111.32 (8)	C38—C39—H39	120.59
C7—C8—C17	126.84 (8)	C40—C39—H39	120.58
C9—C8—C17	121.84 (8)	C35—C40—C39	119.39 (9)
C8—C9—C10	112.92 (9)	C35—C40—C41	106.85 (8)
C8—C9—H9	123.54	C39—C40—C41	133.76 (9)
C10—C9—H9	123.54	C40—C41—C42	133.51 (9)
S3—C10—C9	112.46 (8)	C40—C41—C46	106.94 (8)
S3—C10—H10	123.77	C42—C41—C46	119.54 (9)
C9—C10—H10	123.77	C41—C42—C43	119.02 (9)
C4—C11—C12	120.82 (7)	C41—C42—H42	120.49
C4—C11—C16	120.61 (8)	C43—C42—H42	120.49
C12—C11—C16	118.46 (8)	C42—C43—C44	120.82 (10)
C11—C12—C13	121.10 (8)	C42—C43—H43	119.59
C11—C12—H12	119.45	C44—C43—H43	119.59
C13—C12—H12	119.45	C43—C44—C45	121.54 (10)
C12—C13—C14	119.81 (8)	C43—C44—H44	119.23
C12—C13—H13	120.1	C45—C44—H44	119.23
C14—C13—H13	120.1	C44—C45—C46	117.30 (9)
N3—C14—C13	120.40 (8)	C44—C45—H45	121.35
N3—C14—C15	119.95 (8)	C46—C45—H45	121.35
C13—C14—C15	119.63 (8)	N4—C46—C41	108.78 (8)
C14—C15—C16	119.94 (8)	N4—C46—C45	129.41 (8)
C14—C15—H15	120.03	C41—C46—C45	121.78 (9)
C16—C15—H15	120.03	O1—C47—C48	110.81 (9)
C11—C16—C15	120.89 (8)	O1—C47—H471	109.47
C11—C16—H16	119.56	O1—C47—H472	109.47
C15—C16—H16	119.56	C48—C47—H471	109.47
C8—C17—C18	119.68 (8)	C48—C47—H472	109.47
C8—C17—C22	121.27 (7)	H471—C47—H472	108.1
C18—C17—C22	118.87 (8)	O2—C48—C47	111.00 (9)
C17—C18—C19	120.86 (8)	O2—C48—H481	109.47
C17—C18—H18	119.57	O2—C48—H482	109.47
C19—C18—H18	119.57	C47—C48—H481	109.47
C18—C19—C20	119.55 (8)	C47—C48—H482	109.47
C18—C19—H19	120.23	H481—C48—H482	107.9
C20—C19—H19	120.23	O2—C49—C50	110.57 (8)
N4—C20—C19	120.25 (7)	O2—C49—H491	109.47
N4—C20—C21	119.60 (8)	O2—C49—H492	109.47
C19—C20—C21	120.12 (8)	C50—C49—H491	109.47
C20—C21—C22	120.19 (8)	C50—C49—H492	109.47
C20—C21—H21	119.91	H491—C49—H492	108.35
C22—C21—H21	119.91	O1—C50—C49	110.67 (9)
C17—C22—C21	120.40 (8)	O1—C50—H501	109.47
C17—C22—H22	119.8	O1—C50—H502	109.47
C21—C22—H22	119.8	C49—C50—H501	109.47
N3—C23—C24	129.43 (8)	C49—C50—H502	109.47
N3—C23—C28	108.86 (8)	H501—C50—H502	108.25
C24—C23—C28	121.67 (8)	O3^i—C51—C52	110.82 (11)
C23—C24—C25	117.43 (9)	O3^i—C51—H511	109.47
C23—C24—H24	121.28	O3^i—C51—H512	109.47
C25—C24—H24	121.28	C52—C51—H511	109.47
C24—C25—C26	121.51 (9)	C52—C51—H512	109.47
C24—C25—H25	119.25	H511—C51—H512	108.09
C26—C25—H25	119.25	O3—C52—C51	111.05 (11)
C25—C26—C27	120.67 (9)	O3—C52—H521	109.47
C25—C26—H26	119.67	O3—C52—H522	109.47
C27—C26—H26	119.67	C51—C52—H521	109.47
C26—C27—C28	118.88 (9)	C51—C52—H522	109.47
C26—C27—H27	120.56	H521—C52—H522	107.84

Symmetry code: (i) −x+1, −y+2, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C6—H6···O1^ii	0.96	2.37	3.1750 (13)	140.63
C44—H44···N1^iii	0.96	2.46	3.3890 (14)	162.28

Symmetry codes: (ii) −x+1, −y, −z; (iii) −x+1/2, y−1/2, −z+1/2.

(sesqui_benzene)

Crystal data

C55H37N4S3	F(000) = 1772
Mr = 850.1	Dx = 1.338 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yabc	Cell parameters from 18084 reflections
a = 12.6014 (5) Å	θ = 2.8–27.4°
b = 11.4810 (4) Å	µ = 0.22 mm^−1
c = 30.2953 (12) Å	T = 100 K
β = 105.704 (3)°	Fragment, clear yellow
V = 4219.4 (3) Å^3	0.32 × 0.28 × 0.03 mm
Z = 4

Data collection

Bruker KAPPA APEX II diffractometer	9681 independent reflections
Radiation source: X-ray tube	7153 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.080
ω and π scans	θmax = 27.5°, θmin = 1.4°
Absorption correction: multi-scan SADABS	h = −15→16
Tmin = 0.93, Tmax = 0.99	k = −14→14
71575 measured reflections	l = −39→39

Refinement

Refinement on F	148 constraints
R[F^2 > 2σ(F^2)] = 0.105	H-atom parameters constrained
wR(F^2) = 0.131	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0001F^2)
S = 4.46	(Δ/σ)max = 0.008
9681 reflections	Δρmax = 0.89 e Å^−3
559 parameters	Δρmin = −0.97 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
S1	0.05152 (12)	−0.27125 (10)	0.19042 (4)	0.0206 (4)
S2	0.12165 (12)	−0.48419 (10)	0.08104 (4)	0.0234 (5)
S3	0.18570 (12)	0.08057 (10)	0.19118 (5)	0.0229 (5)
N1	0.1533 (4)	−0.2570 (3)	0.12824 (15)	0.0282 (17)
N2	0.1702 (4)	−0.1515 (4)	0.15074 (15)	0.0309 (18)
N3	−0.1581 (4)	−0.6042 (3)	0.29388 (14)	0.0197 (14)
N4	−0.0158 (4)	−0.3347 (3)	0.37457 (14)	0.0209 (15)
C1	0.0944 (4)	−0.3286 (4)	0.14558 (16)	0.0178 (16)
C2	0.1234 (4)	−0.1467 (4)	0.18442 (16)	0.0186 (17)
C3	0.0735 (4)	−0.4462 (4)	0.12778 (16)	0.0185 (17)
C4	0.0251 (4)	−0.5388 (4)	0.14348 (16)	0.0181 (17)
C5	0.0244 (5)	−0.6395 (4)	0.11596 (17)	0.0251 (19)
C6	0.0728 (5)	−0.6237 (4)	0.08156 (18)	0.0245 (18)
C7	0.1381 (4)	−0.0437 (4)	0.21281 (17)	0.0202 (17)
C8	0.1288 (4)	−0.0247 (4)	0.25657 (17)	0.0195 (17)
C9	0.1606 (5)	0.0896 (4)	0.27225 (18)	0.0238 (18)
C10	0.1920 (5)	0.1580 (4)	0.24050 (18)	0.0254 (19)
C11	−0.0206 (4)	−0.5414 (4)	0.18377 (17)	0.0186 (17)
C12	−0.1322 (5)	−0.5238 (4)	0.17879 (17)	0.0238 (18)
C13	−0.1769 (5)	−0.5434 (4)	0.21509 (17)	0.0239 (18)
C14	−0.1109 (5)	−0.5784 (4)	0.25729 (17)	0.0213 (18)
C15	0.0019 (4)	−0.5881 (4)	0.26380 (17)	0.0191 (17)
C16	0.0458 (4)	−0.5685 (4)	0.22696 (17)	0.0203 (17)
C17	0.0927 (5)	−0.1124 (4)	0.28589 (17)	0.0209 (18)
C18	0.1670 (5)	−0.1505 (4)	0.32579 (16)	0.0211 (18)
C19	0.1322 (5)	−0.2269 (4)	0.35496 (17)	0.0223 (18)
C20	0.0225 (5)	−0.2625 (4)	0.34401 (17)	0.0225 (18)
C21	−0.0515 (5)	−0.2245 (4)	0.30388 (17)	0.0232 (18)
C22	−0.0160 (5)	−0.1496 (4)	0.27466 (17)	0.0199 (17)
C23	−0.1349 (4)	−0.7050 (4)	0.32132 (17)	0.0178 (16)
C24	−0.0655 (4)	−0.7989 (4)	0.31940 (17)	0.0218 (18)
C25	−0.0555 (5)	−0.8871 (4)	0.35150 (17)	0.0245 (19)
C26	−0.1155 (5)	−0.8817 (5)	0.38473 (18)	0.029 (2)
C27	−0.1865 (5)	−0.7914 (4)	0.38540 (17)	0.0255 (19)
C28	−0.1983 (5)	−0.7028 (4)	0.35335 (16)	0.0207 (17)
C29	−0.2619 (4)	−0.5973 (3)	0.34470 (17)	0.0169 (16)
C30	−0.3389 (4)	−0.5471 (4)	0.36538 (17)	0.0229 (18)
C31	−0.3861 (5)	−0.4422 (4)	0.34936 (18)	0.0251 (19)
C32	−0.3594 (4)	−0.3850 (4)	0.31299 (17)	0.0248 (19)
C33	−0.2857 (4)	−0.4320 (4)	0.29175 (18)	0.0230 (18)
C34	−0.2361 (4)	−0.5383 (4)	0.30815 (17)	0.0208 (17)
C35	−0.0965 (5)	−0.3014 (4)	0.39629 (16)	0.0209 (17)
C36	−0.1536 (5)	−0.1957 (4)	0.39237 (17)	0.0243 (19)
C37	−0.2230 (5)	−0.1822 (4)	0.41956 (17)	0.0243 (19)
C38	−0.2384 (5)	−0.2679 (4)	0.44962 (17)	0.0258 (19)
C39	−0.1820 (4)	−0.3725 (4)	0.45300 (17)	0.0233 (18)
C40	−0.1089 (4)	−0.3890 (4)	0.42634 (16)	0.0202 (17)
C41	−0.0334 (4)	−0.4820 (4)	0.42330 (16)	0.0191 (17)
C42	−0.0086 (5)	−0.5906 (4)	0.44422 (17)	0.0244 (18)
C43	0.0719 (4)	−0.6577 (4)	0.43363 (17)	0.0227 (18)
C44	0.1294 (5)	−0.6175 (4)	0.40298 (17)	0.0251 (19)
C45	0.1066 (4)	−0.5111 (4)	0.38168 (17)	0.0241 (18)
C46	0.0241 (4)	−0.4435 (4)	0.39170 (16)	0.0187 (17)
C47	0.3542 (6)	−0.6608 (5)	0.0187 (2)	0.041 (2)
C48	0.2889 (6)	−0.5670 (5)	0.0000 (2)	0.041 (2)
C49	0.1801 (5)	−0.5854 (4)	−0.02314 (19)	0.033 (2)
C50	0.1338 (6)	−0.6959 (5)	−0.02730 (19)	0.034 (2)
C51	0.2010 (6)	−0.7890 (4)	−0.00792 (19)	0.033 (2)
C52	0.3099 (6)	−0.7720 (5)	0.01470 (19)	0.041 (3)
C53	0.0528 (5)	−1.0115 (5)	0.0466 (2)	0.032 (2)
C54	−0.0274 (5)	−0.9255 (5)	0.0310 (2)	0.035 (2)
C55	0.0797 (5)	−1.0839 (5)	0.01477 (19)	0.034 (2)
H5	−0.007706	−0.712178	0.121298	0.0301*
H6	0.079138	−0.683138	0.060133	0.0294*
H9	0.160286	0.117025	0.302158	0.0285*
H10	0.214437	0.237971	0.245276	0.0305*
H12	−0.178814	−0.497897	0.14989	0.0286*
H13	−0.254493	−0.532449	0.210968	0.0287*
H15	0.049141	−0.608025	0.293384	0.023*
H16	0.124126	−0.573935	0.231616	0.0244*
H18	0.24226	−0.12464	0.333373	0.0253*
H19	0.183561	−0.254653	0.382425	0.0267*
H21	−0.126909	−0.249705	0.296302	0.0278*
H22	−0.066819	−0.123729	0.246712	0.0239*
H24	−0.025907	−0.802183	0.296463	0.0262*
H25	−0.007755	−0.952086	0.351181	0.0294*
H26	−0.106321	−0.942366	0.40727	0.0347*
H27	−0.227616	−0.789712	0.407842	0.0306*
H30	−0.357979	−0.585781	0.390274	0.0275*
H31	−0.438246	−0.407437	0.363346	0.0301*
H32	−0.393283	−0.311463	0.302638	0.0298*
H33	−0.268706	−0.393087	0.266455	0.0276*
H36	−0.144363	−0.135802	0.371602	0.0291*
H37	−0.262999	−0.110388	0.417867	0.0292*
H38	−0.288174	−0.254541	0.468113	0.0309*
H39	−0.193216	−0.432608	0.473324	0.028*
H42	−0.046839	−0.618079	0.465614	0.0293*
H43	0.088782	−0.733092	0.447442	0.0272*
H44	0.186117	−0.66535	0.396714	0.0301*
H45	0.146127	−0.484228	0.360623	0.029*
H47	0.430455	−0.649014	0.034506	0.0486*
H48	0.319113	−0.489657	0.003048	0.0493*
H49	0.135223	−0.520298	−0.036701	0.0393*
H50	0.057556	−0.707683	−0.043111	0.0404*
H51	0.170673	−0.866215	−0.010397	0.04*
H52	0.355441	−0.837103	0.027747	0.0498*
H53	0.088414	−1.02006	0.078687	0.0379*
H54	−0.045758	−0.873053	0.052479	0.0422*
H55	0.136002	−1.141824	0.024952	0.0402*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.0196 (8)	0.0148 (5)	0.0322 (7)	−0.0022 (5)	0.0154 (6)	−0.0014 (5)
S2	0.0256 (9)	0.0196 (6)	0.0296 (7)	−0.0003 (5)	0.0154 (6)	−0.0014 (5)
S3	0.0218 (8)	0.0142 (5)	0.0351 (7)	−0.0020 (5)	0.0120 (6)	0.0033 (5)
N1	0.037 (3)	0.019 (2)	0.036 (3)	−0.0170 (19)	0.021 (2)	−0.0059 (18)
N2	0.042 (4)	0.025 (2)	0.032 (3)	−0.010 (2)	0.021 (2)	−0.0036 (19)
N3	0.015 (3)	0.0169 (19)	0.030 (2)	0.0035 (16)	0.0120 (19)	0.0006 (17)
N4	0.023 (3)	0.0131 (18)	0.031 (2)	0.0013 (17)	0.014 (2)	0.0045 (16)
C1	0.015 (3)	0.012 (2)	0.028 (3)	0.0011 (18)	0.010 (2)	0.0005 (19)
C2	0.013 (3)	0.021 (2)	0.022 (3)	−0.0033 (19)	0.006 (2)	0.0048 (19)
C3	0.014 (3)	0.019 (2)	0.024 (3)	−0.0001 (19)	0.008 (2)	−0.0013 (19)
C4	0.017 (3)	0.014 (2)	0.024 (3)	0.0014 (19)	0.007 (2)	−0.0002 (18)
C5	0.029 (4)	0.020 (2)	0.029 (3)	−0.006 (2)	0.013 (2)	−0.002 (2)
C6	0.019 (3)	0.023 (2)	0.032 (3)	0.003 (2)	0.009 (2)	−0.006 (2)
C7	0.017 (3)	0.016 (2)	0.029 (3)	−0.0009 (19)	0.008 (2)	0.0030 (19)
C8	0.012 (3)	0.017 (2)	0.031 (3)	−0.0019 (19)	0.010 (2)	0.004 (2)
C9	0.023 (3)	0.017 (2)	0.034 (3)	−0.009 (2)	0.011 (2)	−0.005 (2)
C10	0.020 (3)	0.018 (2)	0.040 (3)	−0.009 (2)	0.011 (2)	−0.001 (2)
C11	0.019 (3)	0.012 (2)	0.029 (3)	−0.0021 (19)	0.014 (2)	−0.0006 (19)
C12	0.022 (3)	0.023 (2)	0.026 (3)	0.008 (2)	0.006 (2)	0.004 (2)
C13	0.014 (3)	0.029 (3)	0.031 (3)	−0.001 (2)	0.010 (2)	0.000 (2)
C14	0.023 (3)	0.015 (2)	0.031 (3)	−0.005 (2)	0.015 (2)	−0.003 (2)
C15	0.018 (3)	0.012 (2)	0.029 (3)	−0.0025 (19)	0.008 (2)	0.0021 (19)
C16	0.013 (3)	0.018 (2)	0.035 (3)	−0.0015 (19)	0.015 (2)	−0.002 (2)
C17	0.021 (3)	0.017 (2)	0.027 (3)	0.004 (2)	0.011 (2)	−0.002 (2)
C18	0.019 (3)	0.016 (2)	0.030 (3)	−0.003 (2)	0.010 (2)	−0.004 (2)
C19	0.022 (3)	0.018 (2)	0.027 (3)	0.005 (2)	0.008 (2)	0.004 (2)
C20	0.029 (4)	0.016 (2)	0.025 (3)	−0.002 (2)	0.013 (2)	−0.002 (2)
C21	0.016 (3)	0.023 (2)	0.034 (3)	−0.004 (2)	0.013 (2)	−0.004 (2)
C22	0.023 (3)	0.010 (2)	0.029 (3)	−0.0022 (19)	0.009 (2)	−0.0018 (19)
C23	0.014 (3)	0.010 (2)	0.030 (3)	−0.0006 (18)	0.007 (2)	−0.0016 (18)
C24	0.019 (3)	0.017 (2)	0.033 (3)	−0.002 (2)	0.014 (2)	−0.002 (2)
C25	0.021 (3)	0.016 (2)	0.038 (3)	−0.003 (2)	0.011 (2)	−0.005 (2)
C26	0.028 (4)	0.030 (3)	0.030 (3)	−0.008 (2)	0.010 (3)	0.003 (2)
C27	0.026 (4)	0.024 (3)	0.029 (3)	−0.007 (2)	0.012 (2)	−0.002 (2)
C28	0.022 (3)	0.016 (2)	0.026 (3)	−0.004 (2)	0.008 (2)	−0.0034 (19)
C29	0.014 (3)	0.0062 (19)	0.033 (3)	−0.0021 (17)	0.010 (2)	−0.0049 (18)
C30	0.021 (3)	0.020 (2)	0.028 (3)	−0.002 (2)	0.007 (2)	−0.006 (2)
C31	0.017 (3)	0.024 (2)	0.036 (3)	−0.003 (2)	0.011 (2)	−0.006 (2)
C32	0.018 (3)	0.022 (2)	0.035 (3)	−0.003 (2)	0.007 (2)	−0.006 (2)
C33	0.016 (3)	0.022 (2)	0.029 (3)	0.000 (2)	0.004 (2)	−0.003 (2)
C34	0.010 (3)	0.029 (3)	0.025 (3)	0.000 (2)	0.008 (2)	0.000 (2)
C35	0.020 (3)	0.021 (2)	0.024 (3)	−0.005 (2)	0.011 (2)	−0.003 (2)
C36	0.029 (4)	0.015 (2)	0.031 (3)	−0.008 (2)	0.011 (2)	−0.002 (2)
C37	0.024 (3)	0.016 (2)	0.036 (3)	0.001 (2)	0.012 (2)	−0.002 (2)
C38	0.021 (3)	0.029 (3)	0.033 (3)	0.002 (2)	0.017 (2)	−0.005 (2)
C39	0.018 (3)	0.027 (3)	0.025 (3)	−0.006 (2)	0.007 (2)	0.000 (2)
C40	0.015 (3)	0.021 (2)	0.026 (3)	−0.004 (2)	0.008 (2)	−0.002 (2)
C41	0.013 (3)	0.019 (2)	0.027 (3)	−0.0036 (19)	0.007 (2)	−0.0034 (19)
C42	0.023 (3)	0.020 (2)	0.030 (3)	−0.003 (2)	0.008 (2)	0.001 (2)
C43	0.021 (3)	0.009 (2)	0.038 (3)	−0.0020 (19)	0.007 (2)	0.000 (2)
C44	0.018 (3)	0.028 (3)	0.030 (3)	0.001 (2)	0.007 (2)	−0.001 (2)
C45	0.016 (3)	0.032 (3)	0.028 (3)	0.001 (2)	0.011 (2)	−0.002 (2)
C46	0.017 (3)	0.015 (2)	0.025 (3)	−0.0050 (19)	0.006 (2)	0.0004 (18)
C47	0.029 (4)	0.051 (4)	0.040 (4)	0.008 (3)	0.008 (3)	−0.002 (3)
C48	0.042 (5)	0.045 (4)	0.037 (4)	0.017 (3)	0.014 (3)	0.003 (3)
C49	0.038 (4)	0.023 (3)	0.040 (3)	0.010 (2)	0.015 (3)	0.007 (2)
C50	0.036 (4)	0.034 (3)	0.036 (3)	0.009 (3)	0.018 (3)	0.006 (2)
C51	0.053 (5)	0.019 (2)	0.037 (3)	0.009 (3)	0.026 (3)	0.007 (2)
C52	0.056 (5)	0.041 (3)	0.031 (3)	0.026 (3)	0.020 (3)	0.008 (3)
C53	0.031 (4)	0.032 (3)	0.034 (3)	−0.003 (3)	0.013 (3)	0.005 (2)
C54	0.039 (4)	0.034 (3)	0.038 (3)	0.011 (3)	0.020 (3)	−0.003 (3)
C55	0.030 (4)	0.031 (3)	0.043 (4)	0.018 (3)	0.015 (3)	0.005 (3)

Geometric parameters (Å, º)

S1—C1	1.723 (6)	C26—C27	1.374 (8)
S1—C2	1.728 (5)	C26—H26	0.96
S2—C3	1.740 (6)	C27—C28	1.387 (7)
S2—C6	1.717 (5)	C27—H27	0.96
S3—C7	1.742 (5)	C28—C29	1.436 (6)
S3—C10	1.722 (5)	C29—C30	1.413 (8)
N1—N2	1.378 (6)	C29—C34	1.409 (8)
N1—C1	1.308 (7)	C30—C31	1.372 (7)
N2—C2	1.311 (8)	C30—H30	0.96
N3—C14	1.424 (8)	C31—C32	1.400 (8)
N3—C23	1.409 (6)	C31—H31	0.96
N3—C34	1.399 (7)	C32—C33	1.375 (8)
N4—C20	1.422 (7)	C32—H32	0.96
N4—C35	1.405 (8)	C33—C34	1.400 (7)
N4—C46	1.393 (6)	C33—H33	0.96
C1—C3	1.452 (6)	C35—C36	1.399 (7)
C2—C7	1.445 (6)	C35—C40	1.393 (7)
C3—C4	1.372 (7)	C36—C37	1.363 (9)
C4—C5	1.424 (7)	C36—H36	0.96
C4—C11	1.484 (8)	C37—C38	1.390 (7)
C5—C6	1.355 (9)	C37—H37	0.96
C5—H5	0.96	C38—C39	1.385 (7)
C6—H6	0.96	C38—H38	0.96
C7—C8	1.379 (8)	C39—C40	1.393 (8)
C8—C9	1.417 (6)	C39—H39	0.96
C8—C17	1.492 (7)	C40—C41	1.450 (7)
C9—C10	1.380 (8)	C41—C42	1.395 (6)
C9—H9	0.96	C41—C46	1.418 (8)
C10—H10	0.96	C42—C43	1.379 (8)
C11—C12	1.388 (8)	C42—H42	0.96
C11—C16	1.384 (6)	C43—C44	1.402 (8)
C12—C13	1.383 (9)	C43—H43	0.96
C12—H12	0.96	C44—C45	1.375 (7)
C13—C14	1.383 (7)	C44—H44	0.96
C13—H13	0.96	C45—C46	1.396 (8)
C14—C15	1.385 (8)	C45—H45	0.96
C15—C16	1.392 (8)	C47—C48	1.381 (9)
C15—H15	0.96	C47—C52	1.385 (9)
C16—H16	0.96	C47—H47	0.96
C17—C18	1.385 (6)	C48—C49	1.377 (9)
C17—C22	1.386 (8)	C48—H48	0.96
C18—C19	1.398 (8)	C49—C50	1.387 (8)
C18—H18	0.96	C49—H49	0.96
C19—C20	1.392 (8)	C50—C51	1.391 (8)
C19—H19	0.96	C50—H50	0.96
C20—C21	1.388 (7)	C51—C52	1.373 (9)
C21—C22	1.392 (8)	C51—H51	0.96
C21—H21	0.96	C52—H52	0.96
C22—H22	0.96	C53—C54	1.401 (8)
C23—C24	1.399 (7)	C53—C55	1.382 (9)
C23—C28	1.414 (8)	C53—H53	0.96
C24—C25	1.386 (7)	C54—C55^i	1.369 (8)
C24—H24	0.96	C54—H54	0.96
C25—C26	1.414 (9)	C55—H55	0.96
C25—H25	0.96
C1—S1—C2	87.0 (2)	C27—C26—H26	119.35
C3—S2—C6	91.2 (3)	C26—C27—C28	119.4 (6)
C7—S3—C10	92.1 (3)	C26—C27—H27	120.31
N2—N1—C1	112.5 (5)	C28—C27—H27	120.31
N1—N2—C2	112.3 (5)	C23—C28—C27	119.6 (5)
C14—N3—C23	124.5 (4)	C23—C28—C29	106.3 (4)
C14—N3—C34	127.3 (4)	C27—C28—C29	134.1 (6)
C23—N3—C34	108.2 (4)	C28—C29—C30	132.8 (5)
C20—N4—C35	124.2 (4)	C28—C29—C34	108.2 (5)
C20—N4—C46	127.8 (5)	C30—C29—C34	119.0 (4)
C35—N4—C46	107.7 (4)	C29—C30—C31	119.0 (5)
S1—C1—N1	114.2 (3)	C29—C30—H30	120.49
S1—C1—C3	125.7 (4)	C31—C30—H30	120.5
N1—C1—C3	120.1 (5)	C30—C31—C32	121.1 (5)
S1—C2—N2	114.0 (4)	C30—C31—H31	119.44
S1—C2—C7	127.0 (4)	C32—C31—H31	119.44
N2—C2—C7	119.0 (5)	C31—C32—C33	121.4 (5)
S2—C3—C1	117.8 (4)	C31—C32—H32	119.3
S2—C3—C4	111.9 (4)	C33—C32—H32	119.3
C1—C3—C4	130.1 (5)	C32—C33—C34	118.0 (5)
C3—C4—C5	111.0 (5)	C32—C33—H33	121.02
C3—C4—C11	127.5 (4)	C34—C33—H33	121.01
C5—C4—C11	121.5 (4)	N3—C34—C29	108.3 (4)
C4—C5—C6	114.1 (5)	N3—C34—C33	130.2 (5)
C4—C5—H5	122.94	C29—C34—C33	121.5 (5)
C6—C5—H5	122.94	N4—C35—C36	128.1 (5)
S2—C6—C5	111.7 (4)	N4—C35—C40	109.4 (4)
S2—C6—H6	124.17	C36—C35—C40	122.4 (5)
C5—C6—H6	124.18	C35—C36—C37	116.5 (5)
S3—C7—C2	116.6 (4)	C35—C36—H36	121.73
S3—C7—C8	111.1 (3)	C37—C36—H36	121.73
C2—C7—C8	132.1 (5)	C36—C37—C38	122.8 (5)
C7—C8—C9	112.2 (5)	C36—C37—H37	118.61
C7—C8—C17	125.8 (4)	C38—C37—H37	118.61
C9—C8—C17	122.0 (5)	C37—C38—C39	120.2 (6)
C8—C9—C10	113.7 (5)	C37—C38—H38	119.89
C8—C9—H9	123.15	C39—C38—H38	119.89
C10—C9—H9	123.15	C38—C39—C40	118.7 (5)
S3—C10—C9	110.9 (4)	C38—C39—H39	120.63
S3—C10—H10	124.55	C40—C39—H39	120.63
C9—C10—H10	124.55	C35—C40—C39	119.3 (5)
C4—C11—C12	121.0 (4)	C35—C40—C41	107.4 (5)
C4—C11—C16	120.8 (5)	C39—C40—C41	133.3 (5)
C12—C11—C16	118.1 (5)	C40—C41—C42	134.4 (5)
C11—C12—C13	120.6 (4)	C40—C41—C46	106.1 (4)
C11—C12—H12	119.72	C42—C41—C46	119.5 (5)
C13—C12—H12	119.72	C41—C42—C43	118.8 (5)
C12—C13—C14	120.7 (5)	C41—C42—H42	120.59
C12—C13—H13	119.67	C43—C42—H42	120.59
C14—C13—H13	119.67	C42—C43—C44	121.0 (4)
N3—C14—C13	120.4 (5)	C42—C43—H43	119.51
N3—C14—C15	120.1 (4)	C44—C43—H43	119.51
C13—C14—C15	119.5 (5)	C43—C44—C45	121.6 (5)
C14—C15—C16	119.2 (4)	C43—C44—H44	119.22
C14—C15—H15	120.38	C45—C44—H44	119.21
C16—C15—H15	120.38	C44—C45—C46	117.7 (5)
C11—C16—C15	121.6 (5)	C44—C45—H45	121.14
C11—C16—H16	119.2	C46—C45—H45	121.14
C15—C16—H16	119.2	N4—C46—C41	109.4 (5)
C8—C17—C18	119.3 (5)	N4—C46—C45	129.2 (5)
C8—C17—C22	120.1 (4)	C41—C46—C45	121.4 (4)
C18—C17—C22	120.4 (5)	C48—C47—C52	120.1 (6)
C17—C18—C19	119.7 (5)	C48—C47—H47	119.93
C17—C18—H18	120.13	C52—C47—H47	119.93
C19—C18—H18	120.13	C47—C48—C49	119.3 (6)
C18—C19—C20	119.7 (4)	C47—C48—H48	120.35
C18—C19—H19	120.16	C49—C48—H48	120.35
C20—C19—H19	120.15	C48—C49—C50	121.6 (5)
N4—C20—C19	120.4 (4)	C48—C49—H49	119.22
N4—C20—C21	119.2 (5)	C50—C49—H49	119.22
C19—C20—C21	120.3 (5)	C49—C50—C51	118.1 (6)
C20—C21—C22	119.7 (5)	C49—C50—H50	120.94
C20—C21—H21	120.13	C51—C50—H50	120.94
C22—C21—H21	120.13	C50—C51—C52	120.9 (5)
C17—C22—C21	120.0 (4)	C50—C51—H51	119.56
C17—C22—H22	119.98	C52—C51—H51	119.56
C21—C22—H22	119.98	C47—C52—C51	120.0 (6)
N3—C23—C24	129.8 (5)	C47—C52—H52	120
N3—C23—C28	108.9 (4)	C51—C52—H52	120
C24—C23—C28	121.2 (4)	C54—C53—C55	118.7 (5)
C23—C24—C25	118.2 (5)	C54—C53—H53	120.65
C23—C24—H24	120.88	C55—C53—H53	120.65
C25—C24—H24	120.88	C53—C54—C55^i	120.2 (6)
C24—C25—C26	120.2 (5)	C53—C54—H54	119.91
C24—C25—H25	119.91	C55^i—C54—H54	119.91
C26—C25—H25	119.91	C53—C55—C54^i	121.1 (5)
C25—C26—C27	121.3 (5)	C53—C55—H55	119.45
C25—C26—H26	119.35	C54^i—C55—H55	119.45

Symmetry code: (i) −x, −y−2, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C44—H44···N1^ii	0.96	2.57	3.516 (8)	168.51

Symmetry code: (ii) −x+1/2, y−1/2, −z+1/2.

(hemi_dcm)

Crystal data

C46.5H28ClDN4S3	F(000) = 3208
Mr = 776.4	Dx = 1.413 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ycb	Cell parameters from 35033 reflections
a = 15.3042 (3) Å	θ = 2.4–27.4°
b = 10.0019 (2) Å	µ = 0.32 mm^−1
c = 47.6862 (10) Å	T = 100 K
β = 91.7802 (12)°	Rod, clear yellow
V = 7295.9 (3) Å^3	0.80 × 0.14 × 0.05 mm
Z = 8

Data collection

Bruker KAPPA APEX II CCD diffractometer	16792 independent reflections
Radiation source: X-ray tube	13174 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.049
ω and π scans	θmax = 27.6°, θmin = 0.9°
Absorption correction: multi-scan SADABS	h = −19→19
Tmin = 0.94, Tmax = 0.98	k = −13→12
139311 measured reflections	l = −62→62

Refinement

Refinement on F	232 constraints
R[F^2 > 2σ(F^2)] = 0.037	H-atom parameters constrained
wR(F^2) = 0.043	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0001F^2)
S = 1.96	(Δ/σ)max = 0.001
16792 reflections	Δρmax = 0.64 e Å^−3
982 parameters	Δρmin = −0.29 e Å^−3
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
S1	0.60539 (3)	0.17229 (5)	0.019865 (9)	0.01943 (13)
S2	0.67467 (3)	0.01330 (5)	0.103550 (9)	0.02233 (14)
S3	0.32319 (3)	0.16757 (5)	0.001302 (10)	0.02352 (14)
N1	0.53125 (9)	0.07473 (16)	0.06250 (3)	0.0248 (5)
N2	0.46465 (9)	0.10908 (16)	0.04393 (3)	0.0250 (5)
N3	0.90724 (9)	0.18888 (14)	−0.04453 (3)	0.0164 (4)
N4	0.77017 (9)	0.44559 (14)	−0.07091 (3)	0.0167 (4)
C1	0.60871 (10)	0.10117 (17)	0.05306 (3)	0.0165 (5)
C2	0.49271 (10)	0.16064 (16)	0.02071 (4)	0.0164 (5)
C3	0.68767 (10)	0.07341 (16)	0.06978 (3)	0.0167 (5)
C4	0.77509 (10)	0.07998 (16)	0.06347 (3)	0.0164 (5)
C5	0.83000 (11)	0.03691 (18)	0.08629 (4)	0.0220 (5)
C6	0.78509 (12)	−0.00157 (19)	0.10892 (4)	0.0251 (6)
C7	0.43323 (10)	0.20319 (17)	−0.00187 (4)	0.0184 (5)
C8	0.44814 (11)	0.27481 (17)	−0.02592 (4)	0.0207 (5)
C9	0.36905 (11)	0.30170 (19)	−0.04148 (4)	0.0266 (6)
C10	0.29767 (12)	0.24874 (19)	−0.02932 (4)	0.0295 (6)
C11	0.81091 (10)	0.11513 (17)	0.03594 (3)	0.0151 (5)
C12	0.85881 (10)	0.01791 (17)	0.02193 (4)	0.0165 (5)
C13	0.89050 (10)	0.04360 (17)	−0.00444 (4)	0.0168 (5)
C14	0.87562 (10)	0.16645 (17)	−0.01709 (3)	0.0147 (5)
C15	0.83172 (10)	0.26618 (17)	−0.00299 (3)	0.0163 (5)
C16	0.80033 (10)	0.24015 (17)	0.02350 (3)	0.0154 (5)
C17	0.53459 (11)	0.31941 (17)	−0.03579 (4)	0.0186 (5)
C18	0.55676 (11)	0.45463 (18)	−0.03632 (4)	0.0206 (5)
C19	0.63425 (11)	0.49725 (18)	−0.04754 (4)	0.0194 (5)
C20	0.69188 (10)	0.40364 (17)	−0.05831 (3)	0.0167 (5)
C21	0.67204 (11)	0.26820 (17)	−0.05703 (4)	0.0185 (5)
C22	0.59354 (10)	0.22684 (18)	−0.04627 (4)	0.0187 (5)
C23	0.97889 (10)	0.27024 (17)	−0.05020 (3)	0.0163 (5)
C24	1.01762 (11)	0.36888 (17)	−0.03357 (4)	0.0190 (5)
C25	1.08962 (11)	0.43395 (18)	−0.04395 (4)	0.0230 (6)
C26	1.12206 (12)	0.40222 (19)	−0.07018 (4)	0.0269 (6)
C27	1.08281 (11)	0.30398 (19)	−0.08667 (4)	0.0247 (6)
C28	1.01058 (11)	0.23658 (18)	−0.07662 (4)	0.0189 (5)
C29	0.95589 (11)	0.12926 (18)	−0.08756 (3)	0.0189 (5)
C30	0.95418 (12)	0.05536 (19)	−0.11249 (4)	0.0252 (6)
C31	0.89255 (12)	−0.0436 (2)	−0.11618 (4)	0.0286 (6)
C32	0.83155 (12)	−0.07065 (18)	−0.09577 (4)	0.0260 (6)
C33	0.83157 (11)	0.00098 (17)	−0.07074 (4)	0.0212 (5)
C34	0.89434 (11)	0.10017 (17)	−0.06703 (3)	0.0175 (5)
C35	0.79938 (10)	0.40099 (17)	−0.09687 (3)	0.0168 (5)
C36	0.76398 (12)	0.30493 (17)	−0.11503 (4)	0.0205 (5)
C37	0.80593 (12)	0.28284 (18)	−0.13987 (4)	0.0245 (6)
C38	0.88008 (12)	0.35578 (18)	−0.14693 (4)	0.0249 (6)
C39	0.91440 (11)	0.45152 (18)	−0.12909 (4)	0.0216 (5)
C40	0.87422 (10)	0.47500 (17)	−0.10364 (3)	0.0168 (5)
C41	0.89200 (10)	0.56648 (16)	−0.08073 (3)	0.0163 (5)
C42	0.95819 (11)	0.65978 (17)	−0.07521 (4)	0.0193 (5)
C43	0.95900 (11)	0.72807 (17)	−0.05001 (4)	0.0206 (5)
C44	0.89463 (11)	0.70448 (17)	−0.03052 (4)	0.0196 (5)
C45	0.82791 (11)	0.61326 (16)	−0.03559 (4)	0.0177 (5)
C46	0.82703 (10)	0.54589 (16)	−0.06097 (4)	0.0163 (5)
S4	0.26247 (2)	0.91441 (4)	0.202801 (8)	0.01379 (12)
S5	0.03051 (3)	0.72475 (4)	0.237021 (9)	0.01943 (13)
S6	0.20549 (3)	1.30665 (4)	0.166804 (9)	0.01932 (13)
N5	0.09701 (8)	0.95024 (14)	0.20357 (3)	0.0172 (4)
N6	0.12927 (9)	1.05717 (14)	0.18926 (3)	0.0172 (4)
N7	0.55122 (8)	0.53915 (14)	0.21954 (3)	0.0166 (4)
N8	0.59207 (9)	0.74262 (14)	0.14833 (3)	0.0185 (4)
C47	0.15849 (10)	0.86582 (16)	0.21181 (3)	0.0134 (5)
C48	0.21440 (10)	1.05264 (16)	0.18673 (3)	0.0137 (5)
C49	0.13782 (10)	0.74593 (16)	0.22716 (3)	0.0145 (5)
C50	0.19061 (10)	0.64353 (16)	0.23698 (3)	0.0142 (5)
C51	0.14264 (11)	0.54932 (18)	0.25293 (4)	0.0195 (5)
C52	0.05668 (11)	0.58097 (18)	0.25459 (4)	0.0221 (5)
C53	0.25962 (10)	1.15570 (16)	0.17151 (3)	0.0144 (5)
C54	0.33606 (10)	1.15194 (16)	0.15696 (3)	0.0157 (5)
C55	0.34947 (11)	1.27334 (17)	0.14209 (4)	0.0204 (5)
C56	0.28520 (11)	1.36487 (18)	0.14560 (4)	0.0216 (5)
C57	0.28513 (10)	0.62488 (16)	0.23188 (3)	0.0141 (5)
C58	0.34446 (11)	0.61555 (17)	0.25457 (4)	0.0177 (5)
C59	0.43141 (11)	0.58637 (16)	0.25045 (4)	0.0179 (5)
C60	0.46125 (10)	0.56810 (16)	0.22360 (3)	0.0155 (5)
C61	0.40314 (10)	0.57872 (16)	0.20061 (4)	0.0151 (5)
C62	0.31553 (10)	0.60551 (16)	0.20490 (3)	0.0145 (5)
C63	0.39794 (10)	1.03854 (16)	0.15535 (3)	0.0154 (5)
C64	0.41848 (10)	0.98700 (17)	0.12919 (4)	0.0184 (5)
C65	0.48119 (10)	0.88796 (17)	0.12679 (4)	0.0194 (5)
C66	0.52389 (10)	0.83874 (17)	0.15076 (4)	0.0171 (5)
C67	0.50318 (10)	0.88690 (17)	0.17705 (4)	0.0168 (5)
C68	0.44109 (10)	0.98711 (16)	0.17913 (4)	0.0153 (5)
C69	0.58496 (10)	0.43766 (16)	0.20272 (3)	0.0148 (5)
C70	0.54151 (11)	0.34202 (16)	0.18635 (4)	0.0173 (5)
C71	0.59203 (11)	0.25290 (17)	0.17154 (4)	0.0187 (5)
C72	0.68362 (11)	0.25750 (17)	0.17318 (4)	0.0189 (5)
C73	0.72618 (11)	0.35100 (17)	0.18999 (4)	0.0179 (5)
C74	0.67692 (10)	0.44190 (16)	0.20498 (3)	0.0151 (5)
C75	0.70021 (10)	0.54924 (16)	0.22403 (3)	0.0150 (5)
C76	0.77997 (11)	0.60039 (17)	0.23415 (3)	0.0173 (5)
C77	0.77976 (11)	0.70697 (17)	0.25243 (4)	0.0205 (5)
C78	0.70111 (11)	0.76467 (18)	0.26037 (4)	0.0200 (5)
C79	0.62108 (11)	0.71658 (17)	0.25067 (4)	0.0195 (5)
C80	0.62157 (10)	0.60718 (16)	0.23265 (3)	0.0159 (5)
C81	0.67868 (11)	0.76064 (18)	0.15808 (4)	0.0188 (5)
C82	0.71520 (11)	0.86400 (19)	0.17405 (4)	0.0216 (5)
C83	0.80427 (12)	0.8586 (2)	0.17981 (4)	0.0272 (6)
C84	0.85569 (12)	0.7528 (2)	0.17058 (4)	0.0301 (6)
C85	0.81894 (12)	0.6512 (2)	0.15482 (4)	0.0275 (6)
C86	0.72977 (11)	0.65494 (18)	0.14791 (4)	0.0207 (5)
C87	0.67242 (12)	0.57052 (18)	0.13092 (4)	0.0225 (6)
C88	0.68461 (14)	0.45374 (19)	0.11584 (4)	0.0306 (6)
C89	0.61404 (15)	0.3973 (2)	0.10149 (4)	0.0363 (7)
C90	0.53152 (15)	0.45499 (19)	0.10237 (4)	0.0325 (7)
C91	0.51671 (13)	0.57101 (18)	0.11724 (4)	0.0262 (6)
C92	0.58853 (11)	0.62849 (18)	0.13140 (4)	0.0212 (5)
Cl1	0.91352 (3)	0.25164 (6)	0.145844 (11)	0.03607 (17)
Cl2	0.98063 (3)	0.41432 (5)	0.192913 (10)	0.03137 (15)
C93	0.95890 (13)	0.2498 (2)	0.18065 (4)	0.0323 (7)
H5	0.892642	0.035269	0.085712	0.0265*
H6	0.812226	−0.033605	0.126055	0.0302*
H9	0.366463	0.351729	−0.058668	0.0319*
H10	0.239295	0.256234	−0.037122	0.0354*
H12	0.869788	−0.067199	0.030653	0.0198*
H13	0.922853	−0.023953	−0.013959	0.0201*
H15	0.823116	0.352435	−0.011459	0.0196*
H16	0.770845	0.309623	0.033378	0.0185*
H18	0.517533	0.519282	−0.028773	0.0248*
H19	0.648304	0.590767	−0.047907	0.0233*
H21	0.712816	0.203299	−0.063622	0.0222*
H22	0.579456	0.133321	−0.046014	0.0225*
H24	0.995346	0.391181	−0.015565	0.0229*
H25	1.117889	0.50244	−0.032869	0.0276*
H26	1.172111	0.449024	−0.076833	0.0323*
H27	1.104999	0.282665	−0.104745	0.0297*
H30	0.995379	0.073462	−0.126779	0.0302*
H31	0.891435	−0.095194	−0.133159	0.0343*
H32	0.788914	−0.139759	−0.099038	0.0312*
H33	0.789856	−0.017438	−0.056623	0.0254*
H36	0.712394	0.255886	−0.110486	0.0246*
H37	0.783625	0.215768	−0.152593	0.0294*
H38	0.907305	0.338773	−0.164442	0.0299*
H39	0.965212	0.501496	−0.134034	0.026*
H42	1.002315	0.676165	−0.088668	0.0231*
H43	1.004223	0.792269	−0.045886	0.0247*
H44	0.896636	0.752813	−0.013121	0.0235*
H45	0.783999	0.59734	−0.02204	0.0212*
H51	0.168524	0.47161	0.261599	0.0234*
H52	0.015288	0.528347	0.264531	0.0265*
H55	0.399086	1.288934	0.130692	0.0245*
H56	0.284565	1.45205	0.137178	0.0259*
H58	0.324729	0.62954	0.273259	0.0212*
H59	0.471346	0.578721	0.266296	0.0215*
H61	0.423578	0.567569	0.181921	0.0181*
H62	0.275327	0.610768	0.189076	0.0174*
H64	0.388782	1.02056	0.112614	0.0221*
H65	0.495029	0.853582	0.108662	0.0233*
H67	0.5316	0.851124	0.193637	0.0202*
H68	0.427617	1.02163	0.197279	0.0184*
H70	0.478824	0.337832	0.185327	0.0207*
H71	0.563637	0.186558	0.159917	0.0224*
H72	0.716978	0.195255	0.162543	0.0227*
H73	0.788884	0.353277	0.191308	0.0215*
H76	0.834081	0.5619	0.228457	0.0208*
H77	0.834188	0.741987	0.25979	0.0246*
H78	0.70272	0.839769	0.272916	0.024*
H79	0.567337	0.757023	0.256138	0.0234*
H82	0.680084	0.936008	0.180789	0.026*
H83	0.831556	0.929551	0.190441	0.0326*
H84	0.917126	0.751128	0.175293	0.0362*
H85	0.854305	0.578284	0.148629	0.033*
H88	0.741267	0.41275	0.115377	0.0368*
H89	0.622073	0.317289	0.09077	0.0435*
H90	0.483483	0.41306	0.092378	0.039*
H91	0.459567	0.610317	0.117799	0.0315*
D1	0.918958	0.20663	0.192868	0.0388*
D2	1.012141	0.198953	0.181113	0.0388*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.01275 (19)	0.0261 (2)	0.0194 (2)	0.00000 (17)	0.00121 (16)	0.00397 (18)
S2	0.0224 (2)	0.0275 (3)	0.0174 (2)	−0.00033 (18)	0.00420 (18)	0.00472 (19)
S3	0.0124 (2)	0.0209 (2)	0.0372 (3)	−0.00066 (17)	0.00032 (18)	0.0015 (2)
N1	0.0162 (7)	0.0325 (9)	0.0257 (8)	−0.0046 (6)	0.0011 (6)	0.0053 (7)
N2	0.0159 (7)	0.0304 (9)	0.0288 (9)	−0.0034 (6)	0.0011 (6)	0.0059 (7)
N3	0.0185 (7)	0.0169 (8)	0.0138 (7)	−0.0016 (6)	0.0014 (6)	−0.0013 (6)
N4	0.0186 (7)	0.0160 (8)	0.0156 (7)	−0.0031 (6)	0.0005 (6)	−0.0002 (6)
C1	0.0179 (8)	0.0144 (9)	0.0174 (9)	−0.0017 (6)	0.0028 (7)	−0.0005 (7)
C2	0.0143 (8)	0.0117 (9)	0.0232 (9)	−0.0022 (6)	0.0020 (7)	−0.0026 (7)
C3	0.0196 (8)	0.0156 (9)	0.0151 (8)	−0.0011 (7)	0.0021 (7)	0.0000 (7)
C4	0.0184 (8)	0.0145 (9)	0.0163 (9)	0.0000 (6)	0.0005 (7)	−0.0011 (7)
C5	0.0186 (9)	0.0260 (10)	0.0215 (9)	0.0019 (7)	0.0006 (7)	0.0022 (8)
C6	0.0253 (9)	0.0302 (11)	0.0196 (10)	0.0030 (8)	−0.0024 (8)	0.0061 (8)
C7	0.0112 (8)	0.0146 (9)	0.0293 (10)	−0.0006 (6)	0.0007 (7)	−0.0023 (7)
C8	0.0172 (8)	0.0157 (9)	0.0290 (10)	−0.0008 (7)	−0.0016 (7)	−0.0008 (8)
C9	0.0208 (9)	0.0253 (11)	0.0332 (11)	0.0005 (8)	−0.0054 (8)	0.0068 (9)
C10	0.0169 (9)	0.0259 (11)	0.0453 (13)	0.0010 (8)	−0.0081 (8)	0.0045 (9)
C11	0.0118 (8)	0.0179 (9)	0.0154 (8)	−0.0028 (6)	−0.0018 (6)	−0.0006 (7)
C12	0.0144 (8)	0.0146 (9)	0.0205 (9)	−0.0014 (6)	−0.0011 (7)	0.0021 (7)
C13	0.0148 (8)	0.0164 (9)	0.0191 (9)	0.0001 (6)	0.0006 (7)	−0.0031 (7)
C14	0.0123 (8)	0.0187 (9)	0.0132 (8)	−0.0027 (6)	−0.0006 (6)	−0.0011 (7)
C15	0.0161 (8)	0.0141 (9)	0.0186 (9)	−0.0009 (6)	−0.0017 (7)	0.0015 (7)
C16	0.0139 (8)	0.0154 (9)	0.0169 (9)	0.0001 (6)	0.0000 (6)	−0.0021 (7)
C17	0.0178 (8)	0.0203 (9)	0.0175 (9)	−0.0017 (7)	−0.0028 (7)	0.0029 (7)
C18	0.0187 (9)	0.0202 (10)	0.0229 (10)	0.0030 (7)	0.0004 (7)	0.0001 (7)
C19	0.0228 (9)	0.0135 (9)	0.0218 (9)	−0.0018 (7)	−0.0029 (7)	0.0014 (7)
C20	0.0170 (8)	0.0168 (9)	0.0162 (8)	−0.0010 (7)	−0.0030 (7)	0.0020 (7)
C21	0.0198 (9)	0.0166 (9)	0.0190 (9)	0.0018 (7)	−0.0030 (7)	0.0013 (7)
C22	0.0189 (8)	0.0154 (9)	0.0216 (9)	−0.0015 (7)	−0.0035 (7)	0.0021 (7)
C23	0.0167 (8)	0.0166 (9)	0.0155 (9)	0.0027 (7)	−0.0010 (7)	0.0044 (7)
C24	0.0188 (8)	0.0188 (9)	0.0195 (9)	0.0013 (7)	−0.0013 (7)	0.0027 (7)
C25	0.0208 (9)	0.0199 (10)	0.0279 (10)	−0.0021 (7)	−0.0044 (8)	0.0050 (8)
C26	0.0189 (9)	0.0287 (11)	0.0331 (11)	0.0001 (8)	0.0024 (8)	0.0129 (9)
C27	0.0238 (9)	0.0305 (11)	0.0202 (10)	0.0067 (8)	0.0056 (8)	0.0086 (8)
C28	0.0190 (8)	0.0217 (10)	0.0159 (9)	0.0063 (7)	0.0002 (7)	0.0043 (7)
C29	0.0203 (9)	0.0212 (10)	0.0148 (9)	0.0072 (7)	−0.0034 (7)	0.0005 (7)
C30	0.0276 (10)	0.0319 (11)	0.0158 (9)	0.0130 (8)	−0.0019 (8)	−0.0002 (8)
C31	0.0370 (11)	0.0274 (11)	0.0206 (10)	0.0142 (9)	−0.0110 (8)	−0.0079 (8)
C32	0.0295 (10)	0.0198 (10)	0.0278 (10)	0.0056 (8)	−0.0130 (8)	−0.0040 (8)
C33	0.0223 (9)	0.0182 (9)	0.0225 (10)	0.0030 (7)	−0.0060 (7)	−0.0006 (8)
C34	0.0208 (9)	0.0158 (9)	0.0156 (8)	0.0057 (7)	−0.0046 (7)	−0.0027 (7)
C35	0.0202 (8)	0.0154 (9)	0.0146 (8)	0.0046 (7)	−0.0029 (7)	0.0024 (7)
C36	0.0268 (9)	0.0156 (9)	0.0186 (9)	0.0017 (7)	−0.0052 (7)	0.0027 (7)
C37	0.0374 (11)	0.0181 (10)	0.0174 (9)	0.0057 (8)	−0.0072 (8)	−0.0025 (7)
C38	0.0334 (10)	0.0273 (11)	0.0140 (9)	0.0102 (8)	0.0021 (8)	0.0018 (8)
C39	0.0229 (9)	0.0236 (10)	0.0185 (9)	0.0070 (7)	0.0016 (7)	0.0049 (8)
C40	0.0184 (8)	0.0160 (9)	0.0157 (9)	0.0051 (7)	−0.0027 (7)	0.0029 (7)
C41	0.0177 (8)	0.0150 (9)	0.0159 (8)	0.0044 (6)	−0.0017 (7)	0.0031 (7)
C42	0.0167 (8)	0.0180 (9)	0.0230 (9)	0.0017 (7)	−0.0001 (7)	0.0054 (7)
C43	0.0185 (9)	0.0155 (9)	0.0274 (10)	−0.0013 (7)	−0.0046 (7)	0.0022 (8)
C44	0.0240 (9)	0.0146 (9)	0.0198 (9)	0.0016 (7)	−0.0048 (7)	−0.0005 (7)
C45	0.0202 (9)	0.0150 (9)	0.0179 (9)	0.0027 (7)	0.0011 (7)	0.0014 (7)
C46	0.0163 (8)	0.0122 (9)	0.0201 (9)	0.0004 (6)	−0.0016 (7)	0.0025 (7)
S4	0.01204 (19)	0.0120 (2)	0.0174 (2)	0.00154 (15)	0.00112 (15)	0.00174 (16)
S5	0.0138 (2)	0.0196 (2)	0.0253 (2)	−0.00020 (16)	0.00595 (17)	0.00015 (18)
S6	0.0213 (2)	0.0127 (2)	0.0237 (2)	0.00351 (16)	−0.00186 (17)	0.00245 (18)
N5	0.0149 (7)	0.0182 (8)	0.0185 (7)	0.0030 (6)	0.0026 (6)	0.0020 (6)
N6	0.0163 (7)	0.0158 (8)	0.0197 (8)	0.0030 (6)	0.0021 (6)	0.0022 (6)
N7	0.0118 (7)	0.0180 (8)	0.0199 (8)	0.0021 (5)	−0.0013 (6)	−0.0042 (6)
N8	0.0162 (7)	0.0184 (8)	0.0209 (8)	0.0028 (6)	0.0005 (6)	−0.0010 (6)
C47	0.0131 (8)	0.0146 (9)	0.0125 (8)	0.0016 (6)	0.0023 (6)	−0.0019 (6)
C48	0.0166 (8)	0.0124 (8)	0.0120 (8)	0.0034 (6)	−0.0007 (6)	−0.0020 (6)
C49	0.0123 (7)	0.0171 (9)	0.0144 (8)	−0.0002 (6)	0.0033 (6)	−0.0024 (7)
C50	0.0161 (8)	0.0142 (9)	0.0122 (8)	0.0000 (6)	0.0018 (6)	−0.0030 (6)
C51	0.0247 (9)	0.0145 (9)	0.0197 (9)	0.0014 (7)	0.0052 (7)	0.0008 (7)
C52	0.0254 (9)	0.0181 (10)	0.0232 (10)	−0.0044 (7)	0.0089 (7)	−0.0003 (8)
C53	0.0169 (8)	0.0112 (8)	0.0150 (8)	0.0014 (6)	−0.0026 (6)	0.0005 (7)
C54	0.0159 (8)	0.0161 (9)	0.0148 (8)	−0.0006 (6)	−0.0033 (6)	0.0009 (7)
C55	0.0187 (9)	0.0222 (10)	0.0200 (9)	−0.0045 (7)	−0.0023 (7)	0.0047 (7)
C56	0.0247 (9)	0.0158 (9)	0.0240 (10)	−0.0035 (7)	−0.0052 (7)	0.0076 (7)
C57	0.0163 (8)	0.0097 (8)	0.0162 (8)	0.0013 (6)	0.0017 (6)	0.0006 (6)
C58	0.0206 (9)	0.0187 (9)	0.0139 (9)	0.0025 (7)	0.0031 (7)	−0.0006 (7)
C59	0.0192 (8)	0.0183 (9)	0.0159 (9)	0.0026 (7)	−0.0036 (7)	0.0001 (7)
C60	0.0146 (8)	0.0124 (9)	0.0196 (9)	0.0019 (6)	0.0010 (7)	−0.0004 (7)
C61	0.0186 (8)	0.0129 (9)	0.0139 (8)	0.0011 (6)	0.0027 (7)	0.0004 (7)
C62	0.0163 (8)	0.0118 (8)	0.0152 (8)	0.0005 (6)	−0.0017 (7)	0.0021 (7)
C63	0.0113 (8)	0.0156 (9)	0.0193 (9)	−0.0040 (6)	0.0014 (6)	0.0028 (7)
C64	0.0157 (8)	0.0224 (10)	0.0170 (9)	−0.0003 (7)	−0.0010 (7)	0.0034 (7)
C65	0.0180 (8)	0.0227 (10)	0.0175 (9)	−0.0005 (7)	0.0024 (7)	0.0012 (7)
C66	0.0144 (8)	0.0153 (9)	0.0218 (9)	0.0000 (6)	0.0021 (7)	0.0024 (7)
C67	0.0139 (8)	0.0192 (9)	0.0172 (9)	−0.0011 (7)	−0.0012 (7)	0.0032 (7)
C68	0.0128 (8)	0.0169 (9)	0.0164 (9)	−0.0033 (6)	0.0020 (6)	0.0007 (7)
C69	0.0168 (8)	0.0142 (9)	0.0136 (8)	0.0023 (6)	0.0015 (6)	0.0005 (7)
C70	0.0150 (8)	0.0188 (9)	0.0181 (9)	−0.0005 (7)	0.0006 (7)	−0.0009 (7)
C71	0.0215 (9)	0.0163 (9)	0.0182 (9)	−0.0032 (7)	0.0015 (7)	−0.0014 (7)
C72	0.0222 (9)	0.0159 (9)	0.0191 (9)	0.0022 (7)	0.0064 (7)	−0.0010 (7)
C73	0.0157 (8)	0.0198 (9)	0.0185 (9)	0.0018 (7)	0.0039 (7)	0.0033 (7)
C74	0.0173 (8)	0.0154 (9)	0.0126 (8)	−0.0003 (6)	0.0008 (6)	0.0042 (7)
C75	0.0186 (8)	0.0138 (9)	0.0127 (8)	−0.0004 (6)	0.0014 (6)	0.0037 (7)
C76	0.0161 (8)	0.0183 (9)	0.0176 (9)	−0.0018 (7)	0.0015 (7)	0.0060 (7)
C77	0.0213 (9)	0.0193 (10)	0.0205 (9)	−0.0068 (7)	−0.0046 (7)	0.0052 (7)
C78	0.0284 (9)	0.0147 (9)	0.0166 (9)	−0.0031 (7)	−0.0026 (7)	0.0010 (7)
C79	0.0221 (9)	0.0168 (9)	0.0196 (9)	0.0018 (7)	0.0002 (7)	0.0004 (7)
C80	0.0158 (8)	0.0141 (9)	0.0176 (9)	−0.0007 (6)	−0.0013 (7)	0.0015 (7)
C81	0.0182 (8)	0.0228 (10)	0.0155 (9)	0.0032 (7)	0.0027 (7)	0.0064 (7)
C82	0.0221 (9)	0.0265 (10)	0.0165 (9)	0.0010 (7)	0.0027 (7)	0.0030 (8)
C83	0.0248 (10)	0.0414 (13)	0.0152 (9)	−0.0039 (8)	−0.0011 (7)	0.0060 (8)
C84	0.0186 (9)	0.0519 (14)	0.0200 (10)	0.0053 (9)	0.0008 (8)	0.0129 (9)
C85	0.0271 (10)	0.0375 (12)	0.0184 (10)	0.0125 (8)	0.0064 (8)	0.0109 (9)
C86	0.0238 (9)	0.0239 (10)	0.0147 (9)	0.0081 (7)	0.0044 (7)	0.0081 (7)
C87	0.0317 (10)	0.0203 (10)	0.0156 (9)	0.0068 (8)	0.0052 (7)	0.0058 (7)
C88	0.0487 (13)	0.0238 (11)	0.0198 (10)	0.0137 (9)	0.0081 (9)	0.0058 (8)
C89	0.0700 (16)	0.0197 (11)	0.0191 (10)	0.0044 (10)	0.0020 (10)	−0.0011 (8)
C90	0.0558 (14)	0.0227 (11)	0.0187 (10)	−0.0079 (9)	−0.0045 (9)	0.0025 (8)
C91	0.0344 (11)	0.0228 (10)	0.0213 (10)	−0.0025 (8)	−0.0016 (8)	0.0037 (8)
C92	0.0286 (10)	0.0172 (9)	0.0177 (9)	0.0013 (7)	0.0024 (7)	0.0032 (7)
Cl1	0.0304 (3)	0.0453 (3)	0.0327 (3)	0.0008 (2)	0.0042 (2)	−0.0101 (2)
Cl2	0.0274 (2)	0.0400 (3)	0.0268 (3)	0.0001 (2)	0.00228 (19)	−0.0027 (2)
C93	0.0311 (11)	0.0289 (12)	0.0365 (12)	0.0102 (8)	−0.0056 (9)	0.0004 (9)

Geometric parameters (Å, º)

S1—C1	1.7349 (17)	S4—C48	1.7334 (16)
S1—C2	1.7302 (16)	S5—C49	1.7353 (16)
S2—C3	1.7360 (17)	S5—C52	1.7057 (18)
S2—C6	1.7078 (18)	S6—C53	1.7333 (16)
S3—C7	1.7325 (16)	S6—C56	1.7105 (18)
S3—C10	1.705 (2)	N5—N6	1.3689 (19)
N1—N2	1.373 (2)	N5—C47	1.315 (2)
N1—C1	1.308 (2)	N6—C48	1.313 (2)
N2—C2	1.306 (2)	N7—C60	1.426 (2)
N3—C14	1.427 (2)	N7—C69	1.402 (2)
N3—C23	1.399 (2)	N7—C80	1.404 (2)
N3—C34	1.402 (2)	N8—C66	1.426 (2)
N4—C20	1.420 (2)	N8—C81	1.403 (2)
N4—C35	1.402 (2)	N8—C92	1.398 (2)
N4—C46	1.401 (2)	C47—C49	1.445 (2)
C1—C3	1.454 (2)	C48—C53	1.449 (2)
C2—C7	1.452 (2)	C49—C50	1.377 (2)
C3—C4	1.382 (2)	C50—C51	1.428 (2)
C4—C5	1.421 (2)	C50—C57	1.486 (2)
C4—C11	1.481 (2)	C51—C52	1.358 (2)
C5—C6	1.353 (3)	C51—H51	0.96
C5—H5	0.96	C52—H52	0.96
C6—H6	0.96	C53—C54	1.379 (2)
C7—C8	1.377 (2)	C54—C55	1.424 (2)
C8—C9	1.426 (2)	C54—C63	1.481 (2)
C8—C17	1.487 (2)	C55—C56	1.358 (2)
C9—C10	1.360 (3)	C55—H55	0.96
C9—H9	0.96	C56—H56	0.96
C10—H10	0.96	C57—C58	1.394 (2)
C11—C12	1.400 (2)	C57—C62	1.395 (2)
C11—C16	1.391 (2)	C58—C59	1.382 (2)
C12—C13	1.386 (2)	C58—H58	0.96
C12—H12	0.96	C59—C60	1.385 (2)
C13—C14	1.385 (2)	C59—H59	0.96
C13—H13	0.96	C60—C61	1.394 (2)
C14—C15	1.388 (2)	C61—C62	1.389 (2)
C15—C16	1.390 (2)	C61—H61	0.96
C15—H15	0.96	C62—H62	0.96
C16—H16	0.96	C63—C64	1.395 (2)
C17—C18	1.395 (2)	C63—C68	1.393 (2)
C17—C22	1.396 (2)	C64—C65	1.387 (2)
C18—C19	1.383 (2)	C64—H64	0.96
C18—H18	0.96	C65—C66	1.389 (2)
C19—C20	1.395 (2)	C65—H65	0.96
C19—H19	0.96	C66—C67	1.389 (2)
C20—C21	1.390 (2)	C67—C68	1.387 (2)
C21—C22	1.384 (2)	C67—H67	0.96
C21—H21	0.96	C68—H68	0.96
C22—H22	0.96	C69—C70	1.391 (2)
C23—C24	1.387 (2)	C69—C74	1.409 (2)
C23—C28	1.405 (2)	C70—C71	1.387 (2)
C24—C25	1.385 (2)	C70—H70	0.96
C24—H24	0.96	C71—C72	1.402 (2)
C25—C26	1.396 (3)	C71—H71	0.96
C25—H25	0.96	C72—C73	1.382 (2)
C26—C27	1.384 (3)	C72—H72	0.96
C26—H26	0.96	C73—C74	1.393 (2)
C27—C28	1.393 (2)	C73—H73	0.96
C27—H27	0.96	C74—C75	1.444 (2)
C28—C29	1.448 (2)	C75—C76	1.396 (2)
C29—C30	1.399 (2)	C75—C80	1.409 (2)
C29—C34	1.410 (2)	C76—C77	1.377 (2)
C30—C31	1.375 (3)	C76—H76	0.96
C30—H30	0.96	C77—C78	1.398 (2)
C31—C32	1.396 (3)	C77—H77	0.96
C31—H31	0.96	C78—C79	1.382 (2)
C32—C33	1.392 (3)	C78—H78	0.96
C32—H32	0.96	C79—C80	1.391 (2)
C33—C34	1.389 (2)	C79—H79	0.96
C33—H33	0.96	C81—C82	1.391 (2)
C35—C36	1.392 (2)	C81—C86	1.410 (2)
C35—C40	1.410 (2)	C82—C83	1.383 (2)
C36—C37	1.382 (3)	C82—H82	0.96
C36—H36	0.96	C83—C84	1.398 (3)
C37—C38	1.399 (3)	C83—H83	0.96
C37—H37	0.96	C84—C85	1.374 (3)
C38—C39	1.374 (3)	C84—H84	0.96
C38—H38	0.96	C85—C86	1.394 (2)
C39—C40	1.397 (2)	C85—H85	0.96
C39—H39	0.96	C86—C87	1.447 (2)
C40—C41	1.445 (2)	C87—C88	1.388 (3)
C41—C42	1.396 (2)	C87—C92	1.410 (3)
C41—C46	1.406 (2)	C88—C89	1.381 (3)
C42—C43	1.382 (2)	C88—H88	0.96
C42—H42	0.96	C89—C90	1.390 (3)
C43—C44	1.395 (2)	C89—H89	0.96
C43—H43	0.96	C90—C91	1.382 (3)
C44—C45	1.385 (2)	C90—H90	0.96
C44—H44	0.96	C91—C92	1.396 (3)
C45—C46	1.385 (2)	C91—H91	0.96
C45—H45	0.96	C93—D1	0.96
S4—C47	1.7308 (16)	C93—D2	0.96
C1—S1—C2	87.25 (8)	C49—S5—C52	91.51 (8)
C3—S2—C6	91.60 (8)	C53—S6—C56	91.51 (8)
C7—S3—C10	91.42 (9)	N6—N5—C47	112.63 (13)
N2—N1—C1	112.96 (14)	N5—N6—C48	113.15 (13)
N1—N2—C2	112.87 (13)	C60—N7—C69	126.79 (13)
C14—N3—C23	124.00 (13)	C60—N7—C80	124.84 (13)
C14—N3—C34	123.97 (13)	C69—N7—C80	108.35 (12)
C23—N3—C34	108.23 (13)	C66—N8—C81	124.93 (14)
C20—N4—C35	125.15 (13)	C66—N8—C92	125.60 (14)
C20—N4—C46	126.28 (14)	C81—N8—C92	108.39 (13)
C35—N4—C46	108.35 (13)	S4—C47—N5	113.60 (12)
S1—C1—N1	113.31 (12)	S4—C47—C49	125.18 (12)
S1—C1—C3	125.38 (12)	N5—C47—C49	121.22 (14)
N1—C1—C3	121.30 (15)	S4—C48—N6	113.31 (12)
S1—C2—N2	113.61 (12)	S4—C48—C53	125.88 (12)
S1—C2—C7	124.42 (13)	N6—C48—C53	120.81 (14)
N2—C2—C7	121.96 (14)	S5—C49—C47	117.55 (11)
S2—C3—C1	117.23 (12)	S5—C49—C50	111.54 (12)
S2—C3—C4	110.97 (12)	C47—C49—C50	130.84 (14)
C1—C3—C4	131.72 (15)	C49—C50—C51	111.46 (14)
C3—C4—C5	111.87 (15)	C49—C50—C57	126.96 (14)
C3—C4—C11	126.29 (14)	C51—C50—C57	121.56 (14)
C5—C4—C11	121.64 (14)	C50—C51—C52	113.09 (15)
C4—C5—C6	113.20 (15)	C50—C51—H51	123.46
C4—C5—H5	123.4	C52—C51—H51	123.46
C6—C5—H5	123.4	S5—C52—C51	112.40 (13)
S2—C6—C5	112.36 (14)	S5—C52—H52	123.8
S2—C6—H6	123.82	C51—C52—H52	123.8
C5—C6—H6	123.82	S6—C53—C48	116.78 (12)
S3—C7—C2	117.62 (13)	S6—C53—C54	111.60 (12)
S3—C7—C8	111.49 (12)	C48—C53—C54	131.19 (15)
C2—C7—C8	130.82 (15)	C53—C54—C55	111.40 (14)
C7—C8—C9	111.82 (15)	C53—C54—C63	126.92 (15)
C7—C8—C17	126.30 (15)	C55—C54—C63	121.65 (14)
C9—C8—C17	121.88 (16)	C54—C55—C56	113.39 (15)
C8—C9—C10	112.63 (17)	C54—C55—H55	123.3
C8—C9—H9	123.68	C56—C55—H55	123.3
C10—C9—H9	123.68	S6—C56—C55	112.09 (14)
S3—C10—C9	112.64 (14)	S6—C56—H56	123.95
S3—C10—H10	123.68	C55—C56—H56	123.95
C9—C10—H10	123.68	C50—C57—C58	119.68 (14)
C4—C11—C12	118.17 (15)	C50—C57—C62	121.50 (14)
C4—C11—C16	123.38 (14)	C58—C57—C62	118.61 (14)
C12—C11—C16	118.45 (15)	C57—C58—C59	120.69 (16)
C11—C12—C13	120.50 (15)	C57—C58—H58	119.65
C11—C12—H12	119.75	C59—C58—H58	119.65
C13—C12—H12	119.75	C58—C59—C60	120.39 (15)
C12—C13—C14	120.17 (15)	C58—C59—H59	119.81
C12—C13—H13	119.92	C60—C59—H59	119.8
C14—C13—H13	119.92	N7—C60—C59	119.99 (14)
N3—C14—C13	118.90 (14)	N7—C60—C61	120.24 (14)
N3—C14—C15	120.96 (14)	C59—C60—C61	119.77 (14)
C13—C14—C15	120.13 (15)	C60—C61—C62	119.61 (15)
C14—C15—C16	119.48 (15)	C60—C61—H61	120.19
C14—C15—H15	120.26	C62—C61—H61	120.19
C16—C15—H15	120.26	C57—C62—C61	120.91 (15)
C11—C16—C15	121.13 (15)	C57—C62—H62	119.54
C11—C16—H16	119.44	C61—C62—H62	119.55
C15—C16—H16	119.44	C54—C63—C64	119.45 (14)
C8—C17—C18	121.07 (15)	C54—C63—C68	121.89 (14)
C8—C17—C22	120.38 (15)	C64—C63—C68	118.52 (15)
C18—C17—C22	118.45 (15)	C63—C64—C65	120.92 (15)
C17—C18—C19	121.18 (16)	C63—C64—H64	119.54
C17—C18—H18	119.41	C65—C64—H64	119.54
C19—C18—H18	119.41	C64—C65—C66	119.63 (16)
C18—C19—C20	119.67 (16)	C64—C65—H65	120.19
C18—C19—H19	120.17	C66—C65—H65	120.19
C20—C19—H19	120.17	N8—C66—C65	119.90 (15)
N4—C20—C19	120.58 (15)	N8—C66—C67	119.70 (14)
N4—C20—C21	119.65 (15)	C65—C66—C67	120.35 (15)
C19—C20—C21	119.76 (15)	C66—C67—C68	119.44 (15)
C20—C21—C22	120.05 (16)	C66—C67—H67	120.28
C20—C21—H21	119.97	C68—C67—H67	120.28
C22—C21—H21	119.97	C63—C68—C67	121.14 (15)
C17—C22—C21	120.82 (16)	C63—C68—H68	119.43
C17—C22—H22	119.59	C67—C68—H68	119.43
C21—C22—H22	119.59	N7—C69—C70	129.86 (14)
N3—C23—C24	128.82 (15)	N7—C69—C74	108.61 (13)
N3—C23—C28	109.18 (14)	C70—C69—C74	121.51 (15)
C24—C23—C28	121.99 (15)	C69—C70—C71	117.60 (15)
C23—C24—C25	117.43 (16)	C69—C70—H70	121.2
C23—C24—H24	121.28	C71—C70—H70	121.2
C25—C24—H24	121.28	C70—C71—C72	121.51 (15)
C24—C25—C26	121.50 (17)	C70—C71—H71	119.25
C24—C25—H25	119.25	C72—C71—H71	119.25
C26—C25—H25	119.25	C71—C72—C73	120.46 (16)
C25—C26—C27	120.68 (17)	C71—C72—H72	119.77
C25—C26—H26	119.66	C73—C72—H72	119.77
C27—C26—H26	119.66	C72—C73—C74	119.13 (15)
C26—C27—C28	118.89 (17)	C72—C73—H73	120.44
C26—C27—H27	120.56	C74—C73—H73	120.44
C28—C27—H27	120.56	C69—C74—C73	119.76 (15)
C23—C28—C27	119.51 (16)	C69—C74—C75	107.29 (14)
C23—C28—C29	106.79 (14)	C73—C74—C75	132.95 (15)
C27—C28—C29	133.69 (16)	C74—C75—C76	133.34 (15)
C28—C29—C30	133.86 (16)	C74—C75—C80	107.04 (13)
C28—C29—C34	107.09 (14)	C76—C75—C80	119.62 (15)
C30—C29—C34	119.05 (16)	C75—C76—C77	118.91 (15)
C29—C30—C31	118.93 (17)	C75—C76—H76	120.55
C29—C30—H30	120.54	C77—C76—H76	120.55
C31—C30—H30	120.54	C76—C77—C78	120.67 (16)
C30—C31—C32	121.42 (17)	C76—C77—H77	119.66
C30—C31—H31	119.29	C78—C77—H77	119.66
C32—C31—H31	119.29	C77—C78—C79	121.81 (16)
C31—C32—C33	121.04 (17)	C77—C78—H78	119.09
C31—C32—H32	119.48	C79—C78—H78	119.1
C33—C32—H32	119.48	C78—C79—C80	117.31 (16)
C32—C33—C34	117.31 (16)	C78—C79—H79	121.35
C32—C33—H33	121.34	C80—C79—H79	121.35
C34—C33—H33	121.34	N7—C80—C75	108.72 (14)
N3—C34—C29	108.65 (14)	N7—C80—C79	129.60 (15)
N3—C34—C33	129.08 (15)	C75—C80—C79	121.66 (15)
C29—C34—C33	122.24 (15)	N8—C81—C82	129.54 (16)
N4—C35—C36	129.83 (15)	N8—C81—C86	108.55 (14)
N4—C35—C40	108.59 (14)	C82—C81—C86	121.86 (15)
C36—C35—C40	121.54 (15)	C81—C82—C83	117.17 (17)
C35—C36—C37	117.48 (16)	C81—C82—H82	121.42
C35—C36—H36	121.26	C83—C82—H82	121.42
C37—C36—H36	121.26	C82—C83—C84	121.86 (18)
C36—C37—C38	121.64 (17)	C82—C83—H83	119.07
C36—C37—H37	119.18	C84—C83—H83	119.07
C38—C37—H37	119.18	C83—C84—C85	120.48 (17)
C37—C38—C39	120.78 (17)	C83—C84—H84	119.76
C37—C38—H38	119.61	C85—C84—H84	119.76
C39—C38—H38	119.61	C84—C85—C86	119.36 (18)
C38—C39—C40	118.99 (16)	C84—C85—H85	120.32
C38—C39—H39	120.5	C86—C85—H85	120.32
C40—C39—H39	120.5	C81—C86—C85	119.22 (16)
C35—C40—C39	119.57 (15)	C81—C86—C87	107.26 (15)
C35—C40—C41	107.13 (14)	C85—C86—C87	133.51 (17)
C39—C40—C41	133.30 (15)	C86—C87—C88	133.81 (17)
C40—C41—C42	133.19 (15)	C86—C87—C92	106.72 (15)
C40—C41—C46	107.08 (14)	C88—C87—C92	119.47 (17)
C42—C41—C46	119.70 (15)	C87—C88—C89	119.02 (19)
C41—C42—C43	118.76 (16)	C87—C88—H88	120.49
C41—C42—H42	120.62	C89—C88—H88	120.49
C43—C42—H42	120.62	C88—C89—C90	120.86 (19)
C42—C43—C44	120.54 (16)	C88—C89—H89	119.57
C42—C43—H43	119.73	C90—C89—H89	119.57
C44—C43—H43	119.73	C89—C90—C91	121.82 (19)
C43—C44—C45	121.81 (16)	C89—C90—H90	119.09
C43—C44—H44	119.1	C91—C90—H90	119.09
C45—C44—H44	119.1	C90—C91—C92	117.05 (18)
C44—C45—C46	117.40 (15)	C90—C91—H91	121.47
C44—C45—H45	121.3	C92—C91—H91	121.47
C46—C45—H45	121.3	N8—C92—C87	109.05 (14)
N4—C46—C41	108.84 (14)	N8—C92—C91	129.15 (16)
N4—C46—C45	129.29 (15)	C87—C92—C91	121.77 (16)
C41—C46—C45	121.77 (15)	D1—C93—D2	107.7
C47—S4—C48	87.29 (7)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C93—D1···H73	0.96	2.47	2.8605	104
C93—D2···N6^i	0.96	2.31	3.258 (2)	169

Symmetry code: (i) x+1, y−1, z.