Crystal structure of N,N′-bis[2-((benzyl){[5-(di­methyl­amino)naph­tha­len-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-di­chloro­benzene tris­olvate

In the structure of the title compound, cooperative C—H...O=C, C—H...π and offset π–π inter­actions generate supra­molecular nanotubes which accommodate the 2,3-di­chloro­benzene solvent mol­ecules.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.034
• wR factor = 0.097
• Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         10 Report

Alert level G
PLAT005_ALERT_5_G No Embedded Refinement Details found  in the CIF     Please Do !
PLAT431_ALERT_2_G Short Inter HL..A  Contact Cl4    ..  O4      ..       3.09 Ang.
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        267 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   1 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   3 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

---

Computing details

Data collection: CrysAlis PRO (Agilent, 2014); cell refinement: CrysAlis PRO (Agilent, 2014); data reduction: CrysAlis PRO (Agilent, 2014); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009) and DIAMOND (Brandenburg, 1999); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

N,N'-Bis[2-((benzyl){[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-dichlorobenzene trisolvate

Crystal data

C56H50N6O8S2·3C6H4Cl2	F(000) = 1492
Mr = 1440.11	Dx = 1.431 Mg m^−3
Triclinic, P1	Melting point = 516–517 K
a = 12.17737 (14) Å	Cu Kα radiation, λ = 1.54184 Å
b = 17.2876 (2) Å	Cell parameters from 29431 reflections
c = 17.8916 (2) Å	θ = 2.9–72.6°
α = 110.9544 (12)°	µ = 3.44 mm^−1
β = 96.2760 (11)°	T = 100 K
γ = 103.5159 (10)°	Prism, orange
V = 3341.91 (8) Å^3	0.20 × 0.10 × 0.05 mm
Z = 2

Data collection

Agilent SuperNova, Dual, Cu at zero, EosS2 diffractometer	13086 independent reflections
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source	11914 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.026
Detector resolution: 8.0769 pixels mm^-1	θmax = 73.0°, θmin = 2.7°
ω scans	h = −15→15
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014)	k = −21→21
Tmin = 0.874, Tmax = 1.000	l = −21→22
54279 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.034	H-atom parameters constrained
wR(F^2) = 0.097	w = 1/[σ^2(Fo^2) + (0.056P)^2 + 1.406P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
13086 reflections	Δρmax = 0.74 e Å^−3
869 parameters	Δρmin = −0.45 e Å^−3
0 restraints

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C12(H12A,H12B), C11(H11A,H11B), C20(H20A,H20B), C39(H39A,H39B), C48(H48A, H48B), C40(H40A,H40B) 2.b Aromatic/amide H refined with riding coordinates: C2(H2), C18(H18), C4(H4), C23(H23), C19(H19), C3(H3), C22(H22), C9(H9), C25(H25), C8(H8), C73(H73), C7(H7), C74(H74), C24(H24), C26(H26), C71(H71), C72(H72), C47(H47), C32(H32), C30(H30), C62(H62), C46(H46), C51(H51), C36(H36), C50(H50), C37(H37), C31(H31), C61(H61), C54(H54), C35(H35), C60(H60), C53(H53), C52(H52), C59(H59), C65(H65), C67(H67), C68(H68), C66(H66) 2.c Idealised Me refined as rotating group: C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C56(H56A,H56B,H56C), C55(H55A,H55B, H55C)

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

	x	y	z	Uiso*/Ueq
S1	0.19073 (3)	0.75685 (2)	0.24683 (2)	0.01493 (8)
Cl6	0.67288 (4)	0.57176 (3)	0.54497 (3)	0.03455 (10)
Cl5	0.69686 (4)	0.73661 (3)	0.50338 (3)	0.04428 (13)
O3	−0.08861 (9)	0.89558 (7)	0.24342 (6)	0.0210 (2)
O1	0.19908 (9)	0.77111 (7)	0.17289 (6)	0.0212 (2)
O4	−0.08934 (9)	0.72885 (6)	0.39083 (6)	0.0194 (2)
O2	0.26566 (9)	0.71343 (7)	0.27162 (6)	0.0197 (2)
N2	−0.08971 (10)	0.81240 (7)	0.31685 (7)	0.0149 (2)
N1	0.05830 (10)	0.70359 (7)	0.24087 (7)	0.0152 (2)
C13	−0.07211 (12)	0.89229 (9)	0.31046 (9)	0.0157 (3)
C1	0.21767 (11)	0.86101 (9)	0.32637 (9)	0.0148 (3)
C2	0.22425 (12)	0.92925 (9)	0.30290 (9)	0.0185 (3)
H2	0.2112	0.9190	0.2464	0.022*
N3	0.35385 (11)	1.06595 (8)	0.61154 (8)	0.0203 (3)
C15	−0.01802 (11)	0.96231 (9)	0.46334 (8)	0.0133 (3)
C18	−0.01783 (12)	0.87352 (9)	0.54171 (9)	0.0170 (3)
H18	−0.0290	0.8181	0.5437	0.020*
C4	0.27689 (12)	1.02957 (9)	0.44374 (9)	0.0181 (3)
H4	0.2967	1.0873	0.4834	0.022*
C16	−0.03523 (11)	0.88034 (9)	0.46729 (9)	0.0139 (3)
C23	−0.14700 (13)	0.41817 (10)	0.06594 (10)	0.0226 (3)
H23	−0.2258	0.3848	0.0445	0.027*
C17	−0.07277 (11)	0.80072 (9)	0.39066 (9)	0.0148 (3)
C19	0.01643 (12)	0.94848 (9)	0.61479 (9)	0.0177 (3)
H19	0.0270	0.9435	0.6661	0.021*
C12	−0.13094 (12)	0.73496 (9)	0.23968 (9)	0.0169 (3)
H12A	−0.1931	0.7419	0.2043	0.020*
H12B	−0.1642	0.6838	0.2517	0.020*
C5	0.27561 (11)	0.96116 (9)	0.47012 (9)	0.0148 (3)
C10	0.23834 (11)	0.87377 (9)	0.41091 (9)	0.0140 (3)
C21	−0.00149 (12)	0.54144 (9)	0.17070 (9)	0.0157 (3)
C14	−0.03475 (12)	0.97082 (9)	0.38777 (9)	0.0150 (3)
C3	0.25032 (13)	1.01428 (9)	0.36250 (10)	0.0202 (3)
H3	0.2495	1.0608	0.3463	0.024*
C6	0.30788 (11)	0.97820 (9)	0.55544 (9)	0.0166 (3)
C22	−0.11631 (13)	0.49109 (9)	0.13944 (9)	0.0186 (3)
H22	−0.1741	0.5065	0.1683	0.022*
C9	0.22245 (12)	0.80530 (9)	0.43852 (9)	0.0168 (3)
H9	0.1960	0.7468	0.4000	0.020*
C11	−0.03476 (12)	0.71921 (9)	0.19387 (8)	0.0155 (3)
H11A	−0.0676	0.6685	0.1412	0.019*
H11B	−0.0020	0.7702	0.1815	0.019*
C25	0.05176 (14)	0.44374 (10)	0.05536 (10)	0.0241 (3)
H25	0.1097	0.4273	0.0272	0.029*
C8	0.24521 (13)	0.82367 (10)	0.52047 (9)	0.0202 (3)
H8	0.2306	0.7774	0.5384	0.024*
C73	0.43748 (14)	0.73761 (12)	0.62140 (11)	0.0321 (4)
H73	0.3867	0.7718	0.6371	0.039*
C7	0.28998 (13)	0.90977 (10)	0.57924 (9)	0.0201 (3)
H7	0.3079	0.9205	0.6357	0.024*
C74	0.51894 (16)	0.75901 (11)	0.57842 (11)	0.0300 (4)
H74	0.5243	0.8078	0.5647	0.036*
C69	0.59299 (14)	0.70853 (10)	0.55541 (10)	0.0243 (3)
C20	0.03168 (12)	0.62007 (9)	0.25087 (9)	0.0163 (3)
H20A	−0.0326	0.6166	0.2802	0.020*
H20B	0.1002	0.6189	0.2853	0.020*
C70	0.58373 (13)	0.63686 (10)	0.57470 (10)	0.0226 (3)
C24	−0.06324 (14)	0.39416 (10)	0.02411 (10)	0.0234 (3)
H24	−0.0842	0.3441	−0.0256	0.028*
C28	0.35179 (15)	1.08222 (11)	0.69698 (10)	0.0276 (3)
H28A	0.2750	1.0524	0.7009	0.041*
H28B	0.3692	1.1447	0.7286	0.041*
H28C	0.4098	1.0606	0.7189	0.041*
C26	0.08184 (13)	0.51720 (9)	0.12751 (9)	0.0199 (3)
H26	0.1603	0.5515	0.1478	0.024*
C71	0.50229 (16)	0.61617 (12)	0.61816 (11)	0.0308 (4)
H71	0.4965	0.5673	0.6318	0.037*
C27	0.47087 (14)	1.10772 (12)	0.60510 (11)	0.0308 (4)
H27A	0.5270	1.0855	0.6283	0.046*
H27B	0.4904	1.1706	0.6354	0.046*
H27C	0.4729	1.0948	0.5474	0.046*
C72	0.42945 (15)	0.66686 (13)	0.64163 (11)	0.0346 (4)
H72	0.3738	0.6530	0.6717	0.042*
S2	0.17486 (3)	0.76401 (2)	0.74465 (2)	0.01531 (8)
Cl1	0.74045 (3)	0.73768 (3)	0.03177 (3)	0.03251 (10)
Cl2	0.67800 (3)	0.56374 (2)	0.06086 (3)	0.03107 (10)
O7	−0.11632 (9)	0.89353 (7)	0.74506 (6)	0.0215 (2)
O5	0.17643 (9)	0.78095 (7)	0.67160 (6)	0.0225 (2)
O8	−0.10021 (9)	0.72829 (6)	0.89241 (6)	0.0199 (2)
O6	0.25383 (9)	0.72127 (7)	0.76537 (7)	0.0212 (2)
N5	−0.10660 (10)	0.81110 (8)	0.81829 (7)	0.0157 (2)
N4	0.04457 (10)	0.70822 (7)	0.74075 (7)	0.0154 (2)
C47	0.03877 (12)	0.94984 (9)	1.11372 (9)	0.0171 (3)
H47	0.0585	0.9454	1.1646	0.020*
C41	−0.09349 (12)	0.89094 (9)	0.81190 (9)	0.0163 (3)
C38	0.23320 (11)	0.87835 (9)	0.91056 (9)	0.0141 (3)
C44	−0.03418 (11)	0.88033 (9)	0.96747 (9)	0.0144 (3)
C49	−0.00293 (12)	0.54617 (9)	0.67090 (9)	0.0161 (3)
C32	0.26568 (12)	1.03448 (9)	0.94680 (9)	0.0175 (3)
H32	0.2866	1.0918	0.9874	0.021*
C29	0.20294 (11)	0.86685 (9)	0.82676 (9)	0.0149 (3)
N6	0.36162 (11)	1.06867 (8)	1.11139 (8)	0.0201 (3)
C30	0.20231 (12)	0.93567 (9)	0.80535 (9)	0.0184 (3)
H30	0.1833	0.9263	0.7493	0.022*
C43	−0.02205 (11)	0.96206 (9)	0.96352 (8)	0.0136 (3)
C57	0.61803 (13)	0.70800 (10)	0.06827 (9)	0.0209 (3)
C62	0.54740 (14)	0.76180 (10)	0.08531 (10)	0.0250 (3)
H62	0.5645	0.8131	0.0750	0.030*
C46	−0.00313 (12)	0.87448 (9)	1.04134 (9)	0.0161 (3)
H46	−0.0101	0.8194	1.0432	0.019*
C45	−0.08202 (11)	0.80018 (9)	0.89182 (9)	0.0151 (3)
C42	−0.05138 (12)	0.96965 (9)	0.88864 (9)	0.0153 (3)
C39	−0.05221 (12)	0.72071 (9)	0.69431 (9)	0.0161 (3)
H39A	−0.0843	0.6695	0.6419	0.019*
H39B	−0.0233	0.7719	0.6814	0.019*
C51	−0.14298 (14)	0.42729 (10)	0.55784 (10)	0.0250 (3)
H51	−0.2212	0.3968	0.5306	0.030*
C48	0.02496 (12)	0.62465 (9)	0.75062 (9)	0.0169 (3)
H48A	−0.0395	0.6180	0.7793	0.020*
H48B	0.0951	0.6266	0.7858	0.020*
C36	0.25694 (13)	0.82636 (9)	1.01796 (9)	0.0196 (3)
H36	0.2471	0.7796	1.0351	0.024*
C40	−0.14825 (12)	0.73367 (9)	0.74141 (9)	0.0178 (3)
H40A	−0.2126	0.7394	0.7069	0.021*
H40B	−0.1783	0.6821	0.7536	0.021*
C50	−0.11737 (13)	0.50007 (9)	0.63098 (10)	0.0202 (3)
H50	−0.1784	0.5184	0.6538	0.024*
C34	0.31473 (11)	0.98141 (9)	1.05462 (9)	0.0163 (3)
C37	0.22504 (12)	0.80914 (9)	0.93661 (9)	0.0168 (3)
H37	0.1974	0.7509	0.8976	0.020*
C58	0.59165 (13)	0.63204 (10)	0.08181 (9)	0.0203 (3)
C31	0.22989 (12)	1.02016 (9)	0.86658 (9)	0.0191 (3)
H31	0.2236	1.0670	0.8521	0.023*
C61	0.45182 (14)	0.74021 (11)	0.11743 (10)	0.0273 (3)
H61	0.4038	0.7772	0.1298	0.033*
C54	0.08498 (13)	0.51758 (9)	0.63686 (10)	0.0209 (3)
H54	0.1633	0.5485	0.6633	0.025*
C33	0.27227 (11)	0.96537 (9)	0.97068 (9)	0.0148 (3)
C56	0.37005 (14)	1.08286 (11)	1.19736 (10)	0.0267 (3)
H56A	0.2963	1.0521	1.2048	0.040*
H56B	0.3882	1.1450	1.2306	0.040*
H56C	0.4314	1.0610	1.2146	0.040*
C35	0.30409 (13)	0.91200 (10)	1.07700 (9)	0.0194 (3)
H35	0.3288	0.9219	1.1328	0.023*
C60	0.42596 (14)	0.66501 (11)	0.13160 (11)	0.0275 (3)
H60	0.3605	0.6507	0.1539	0.033*
C53	0.05946 (15)	0.44438 (10)	0.56466 (10)	0.0251 (3)
H53	0.1202	0.4250	0.5425	0.030*
C52	−0.05465 (15)	0.39939 (10)	0.52484 (10)	0.0257 (3)
H52	−0.0721	0.3496	0.4751	0.031*
C59	0.49533 (14)	0.61065 (10)	0.11340 (10)	0.0243 (3)
H59	0.4770	0.5587	0.1225	0.029*
C55	0.47316 (14)	1.11330 (12)	1.09971 (11)	0.0323 (4)
H55A	0.5340	1.0921	1.1187	0.048*
H55B	0.4914	1.1758	1.1312	0.048*
H55C	0.4682	1.1017	1.0415	0.048*
Cl4	0.30187 (3)	0.43343 (3)	0.69251 (3)	0.03212 (10)
Cl3	0.40852 (4)	0.62180 (3)	0.83265 (3)	0.03876 (11)
C63	0.49571 (14)	0.55818 (10)	0.79349 (10)	0.0242 (3)
C65	0.52000 (14)	0.42501 (11)	0.70186 (11)	0.0269 (3)
H65	0.4878	0.3685	0.6599	0.032*
C64	0.44887 (13)	0.47549 (10)	0.73244 (10)	0.0226 (3)
C67	0.68559 (14)	0.54154 (12)	0.79409 (12)	0.0313 (4)
H67	0.7667	0.5641	0.8151	0.038*
C68	0.61463 (15)	0.59036 (11)	0.82303 (11)	0.0302 (4)
H68	0.6469	0.6473	0.8641	0.036*
C66	0.63803 (15)	0.45730 (12)	0.73272 (12)	0.0322 (4)
H66	0.6870	0.4227	0.7126	0.039*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.01687 (16)	0.01485 (15)	0.01071 (16)	0.00375 (12)	0.00225 (12)	0.00316 (13)
Cl6	0.0310 (2)	0.0289 (2)	0.0372 (2)	0.01418 (16)	0.00131 (17)	0.00403 (18)
Cl5	0.0503 (3)	0.0319 (2)	0.0516 (3)	0.00476 (19)	0.0321 (2)	0.0162 (2)
O3	0.0307 (6)	0.0202 (5)	0.0120 (5)	0.0091 (4)	0.0009 (4)	0.0061 (4)
O1	0.0241 (5)	0.0239 (5)	0.0123 (5)	0.0032 (4)	0.0045 (4)	0.0057 (4)
O4	0.0258 (5)	0.0134 (5)	0.0168 (5)	0.0037 (4)	0.0036 (4)	0.0050 (4)
O2	0.0198 (5)	0.0201 (5)	0.0182 (5)	0.0089 (4)	0.0034 (4)	0.0046 (4)
N2	0.0169 (5)	0.0141 (5)	0.0111 (6)	0.0045 (4)	0.0008 (4)	0.0026 (5)
N1	0.0160 (5)	0.0129 (5)	0.0151 (6)	0.0031 (4)	0.0000 (4)	0.0053 (5)
C13	0.0171 (6)	0.0164 (7)	0.0126 (7)	0.0062 (5)	0.0016 (5)	0.0043 (6)
C1	0.0128 (6)	0.0142 (6)	0.0134 (7)	0.0019 (5)	0.0005 (5)	0.0030 (5)
C2	0.0194 (7)	0.0205 (7)	0.0145 (7)	0.0039 (5)	0.0002 (5)	0.0079 (6)
N3	0.0178 (6)	0.0194 (6)	0.0144 (6)	0.0007 (5)	0.0001 (5)	0.0001 (5)
C15	0.0117 (6)	0.0154 (6)	0.0132 (7)	0.0053 (5)	0.0029 (5)	0.0053 (6)
C18	0.0202 (7)	0.0145 (6)	0.0178 (7)	0.0059 (5)	0.0042 (5)	0.0077 (6)
C4	0.0170 (6)	0.0138 (6)	0.0199 (7)	0.0023 (5)	0.0014 (5)	0.0048 (6)
C16	0.0127 (6)	0.0150 (6)	0.0136 (7)	0.0050 (5)	0.0027 (5)	0.0047 (5)
C23	0.0232 (7)	0.0163 (7)	0.0226 (8)	0.0006 (6)	−0.0023 (6)	0.0066 (6)
C17	0.0139 (6)	0.0166 (7)	0.0136 (7)	0.0049 (5)	0.0025 (5)	0.0055 (6)
C19	0.0229 (7)	0.0189 (7)	0.0125 (7)	0.0070 (6)	0.0029 (5)	0.0073 (6)
C12	0.0188 (7)	0.0148 (6)	0.0123 (7)	0.0036 (5)	−0.0007 (5)	0.0016 (5)
C5	0.0113 (6)	0.0165 (6)	0.0147 (7)	0.0033 (5)	0.0022 (5)	0.0046 (6)
C10	0.0118 (6)	0.0156 (6)	0.0138 (7)	0.0044 (5)	0.0020 (5)	0.0050 (5)
C21	0.0211 (7)	0.0130 (6)	0.0136 (7)	0.0058 (5)	0.0022 (5)	0.0060 (5)
C14	0.0151 (6)	0.0161 (6)	0.0139 (7)	0.0063 (5)	0.0022 (5)	0.0051 (6)
C3	0.0224 (7)	0.0156 (7)	0.0225 (8)	0.0038 (5)	0.0009 (6)	0.0096 (6)
C6	0.0122 (6)	0.0192 (7)	0.0139 (7)	0.0031 (5)	0.0013 (5)	0.0028 (6)
C22	0.0201 (7)	0.0163 (6)	0.0195 (7)	0.0057 (5)	0.0034 (6)	0.0070 (6)
C9	0.0191 (7)	0.0150 (6)	0.0139 (7)	0.0036 (5)	0.0018 (5)	0.0044 (6)
C11	0.0192 (6)	0.0144 (6)	0.0111 (6)	0.0046 (5)	−0.0002 (5)	0.0041 (5)
C25	0.0292 (8)	0.0214 (7)	0.0215 (8)	0.0097 (6)	0.0094 (6)	0.0058 (6)
C8	0.0245 (7)	0.0202 (7)	0.0179 (7)	0.0057 (6)	0.0041 (6)	0.0104 (6)
C73	0.0235 (8)	0.0393 (10)	0.0249 (9)	0.0132 (7)	0.0023 (7)	0.0013 (8)
C7	0.0220 (7)	0.0249 (7)	0.0119 (7)	0.0066 (6)	0.0020 (5)	0.0064 (6)
C74	0.0367 (9)	0.0268 (8)	0.0255 (9)	0.0121 (7)	0.0035 (7)	0.0084 (7)
C69	0.0245 (7)	0.0234 (7)	0.0206 (8)	0.0029 (6)	0.0062 (6)	0.0058 (6)
C20	0.0217 (7)	0.0132 (6)	0.0133 (7)	0.0049 (5)	0.0026 (5)	0.0049 (6)
C70	0.0207 (7)	0.0224 (7)	0.0187 (8)	0.0052 (6)	−0.0005 (6)	0.0033 (6)
C24	0.0339 (8)	0.0147 (7)	0.0160 (7)	0.0048 (6)	0.0017 (6)	0.0021 (6)
C28	0.0292 (8)	0.0279 (8)	0.0150 (8)	0.0050 (7)	0.0011 (6)	−0.0006 (6)
C26	0.0205 (7)	0.0174 (7)	0.0197 (7)	0.0048 (6)	0.0033 (6)	0.0056 (6)
C71	0.0371 (9)	0.0308 (9)	0.0239 (9)	0.0053 (7)	0.0069 (7)	0.0131 (7)
C27	0.0218 (8)	0.0295 (8)	0.0254 (9)	−0.0051 (6)	0.0004 (7)	0.0023 (7)
C72	0.0275 (8)	0.0441 (10)	0.0253 (9)	0.0039 (8)	0.0111 (7)	0.0085 (8)
S2	0.01726 (16)	0.01544 (16)	0.01142 (16)	0.00420 (12)	0.00325 (12)	0.00358 (13)
Cl1	0.02762 (19)	0.0374 (2)	0.0291 (2)	0.00037 (16)	0.01108 (16)	0.01363 (18)
Cl2	0.02618 (19)	0.02378 (19)	0.0357 (2)	0.01054 (15)	0.00128 (16)	0.00270 (17)
O7	0.0302 (6)	0.0203 (5)	0.0139 (5)	0.0094 (4)	0.0009 (4)	0.0064 (4)
O5	0.0268 (5)	0.0241 (5)	0.0130 (5)	0.0027 (4)	0.0052 (4)	0.0060 (4)
O8	0.0265 (5)	0.0138 (5)	0.0184 (5)	0.0043 (4)	0.0055 (4)	0.0062 (4)
O6	0.0199 (5)	0.0214 (5)	0.0211 (5)	0.0095 (4)	0.0042 (4)	0.0050 (4)
N5	0.0172 (5)	0.0146 (5)	0.0140 (6)	0.0051 (4)	0.0020 (4)	0.0043 (5)
N4	0.0172 (6)	0.0133 (5)	0.0147 (6)	0.0039 (4)	0.0009 (5)	0.0055 (5)
C47	0.0200 (7)	0.0192 (7)	0.0141 (7)	0.0073 (5)	0.0032 (5)	0.0081 (6)
C41	0.0170 (6)	0.0169 (7)	0.0154 (7)	0.0066 (5)	0.0027 (5)	0.0060 (6)
C38	0.0119 (6)	0.0157 (6)	0.0138 (7)	0.0037 (5)	0.0022 (5)	0.0052 (5)
C44	0.0132 (6)	0.0153 (6)	0.0155 (7)	0.0055 (5)	0.0039 (5)	0.0060 (6)
C49	0.0216 (7)	0.0132 (6)	0.0141 (7)	0.0049 (5)	0.0024 (5)	0.0065 (6)
C32	0.0168 (6)	0.0136 (6)	0.0197 (7)	0.0026 (5)	0.0031 (5)	0.0053 (6)
C29	0.0140 (6)	0.0141 (6)	0.0144 (7)	0.0030 (5)	0.0024 (5)	0.0040 (5)
N6	0.0185 (6)	0.0192 (6)	0.0152 (6)	0.0015 (5)	0.0011 (5)	0.0017 (5)
C30	0.0191 (7)	0.0205 (7)	0.0159 (7)	0.0045 (5)	0.0016 (5)	0.0090 (6)
C43	0.0123 (6)	0.0153 (6)	0.0145 (7)	0.0056 (5)	0.0040 (5)	0.0060 (6)
C57	0.0193 (7)	0.0250 (7)	0.0135 (7)	0.0009 (6)	0.0015 (6)	0.0060 (6)
C62	0.0282 (8)	0.0222 (7)	0.0227 (8)	0.0051 (6)	−0.0008 (6)	0.0099 (6)
C46	0.0187 (6)	0.0145 (6)	0.0175 (7)	0.0061 (5)	0.0050 (5)	0.0080 (6)
C45	0.0144 (6)	0.0167 (7)	0.0159 (7)	0.0059 (5)	0.0054 (5)	0.0070 (6)
C42	0.0153 (6)	0.0165 (7)	0.0151 (7)	0.0057 (5)	0.0039 (5)	0.0065 (6)
C39	0.0190 (7)	0.0148 (6)	0.0120 (7)	0.0043 (5)	0.0002 (5)	0.0039 (5)
C51	0.0270 (8)	0.0178 (7)	0.0230 (8)	0.0012 (6)	−0.0033 (6)	0.0059 (6)
C48	0.0220 (7)	0.0143 (6)	0.0145 (7)	0.0053 (5)	0.0030 (5)	0.0061 (6)
C36	0.0235 (7)	0.0191 (7)	0.0177 (7)	0.0066 (6)	0.0027 (6)	0.0093 (6)
C40	0.0188 (7)	0.0158 (6)	0.0138 (7)	0.0038 (5)	−0.0008 (5)	0.0022 (6)
C50	0.0215 (7)	0.0173 (7)	0.0216 (8)	0.0059 (6)	0.0031 (6)	0.0079 (6)
C34	0.0125 (6)	0.0182 (7)	0.0143 (7)	0.0034 (5)	0.0020 (5)	0.0031 (6)
C37	0.0192 (7)	0.0146 (6)	0.0150 (7)	0.0043 (5)	0.0022 (5)	0.0050 (6)
C58	0.0199 (7)	0.0205 (7)	0.0154 (7)	0.0053 (6)	−0.0010 (6)	0.0031 (6)
C31	0.0217 (7)	0.0153 (6)	0.0218 (8)	0.0048 (5)	0.0025 (6)	0.0100 (6)
C61	0.0243 (8)	0.0297 (8)	0.0248 (9)	0.0115 (7)	0.0003 (6)	0.0065 (7)
C54	0.0221 (7)	0.0170 (7)	0.0217 (8)	0.0050 (6)	0.0036 (6)	0.0062 (6)
C33	0.0113 (6)	0.0167 (6)	0.0153 (7)	0.0033 (5)	0.0030 (5)	0.0056 (6)
C56	0.0289 (8)	0.0264 (8)	0.0150 (8)	0.0059 (6)	−0.0005 (6)	−0.0002 (6)
C35	0.0210 (7)	0.0241 (7)	0.0125 (7)	0.0068 (6)	0.0009 (5)	0.0072 (6)
C60	0.0198 (7)	0.0350 (9)	0.0254 (8)	0.0055 (6)	0.0071 (6)	0.0104 (7)
C53	0.0325 (8)	0.0192 (7)	0.0247 (8)	0.0101 (6)	0.0118 (7)	0.0067 (6)
C52	0.0399 (9)	0.0148 (7)	0.0169 (8)	0.0050 (6)	0.0035 (7)	0.0026 (6)
C59	0.0245 (7)	0.0243 (8)	0.0231 (8)	0.0028 (6)	0.0023 (6)	0.0119 (7)
C55	0.0239 (8)	0.0291 (8)	0.0276 (9)	−0.0054 (7)	0.0026 (7)	0.0017 (7)
Cl4	0.01841 (17)	0.0384 (2)	0.0331 (2)	0.00178 (15)	0.00127 (15)	0.01215 (18)
Cl3	0.0389 (2)	0.0291 (2)	0.0496 (3)	0.01544 (17)	0.0146 (2)	0.0123 (2)
C63	0.0263 (8)	0.0249 (8)	0.0262 (8)	0.0083 (6)	0.0062 (6)	0.0149 (7)
C65	0.0296 (8)	0.0228 (8)	0.0301 (9)	0.0058 (6)	0.0090 (7)	0.0130 (7)
C64	0.0190 (7)	0.0243 (7)	0.0264 (8)	0.0035 (6)	0.0025 (6)	0.0146 (7)
C67	0.0168 (7)	0.0407 (10)	0.0444 (11)	0.0047 (7)	0.0024 (7)	0.0296 (9)
C68	0.0305 (8)	0.0249 (8)	0.0304 (9)	−0.0012 (7)	−0.0021 (7)	0.0138 (7)
C66	0.0270 (8)	0.0356 (9)	0.0481 (11)	0.0154 (7)	0.0151 (8)	0.0267 (9)

Geometric parameters (Å, º)

S1—O1	1.4397 (11)	O7—C41	1.2168 (18)
S1—O2	1.4361 (10)	O8—C45	1.2146 (17)
S1—N1	1.6303 (12)	N5—C41	1.3991 (18)
S1—C1	1.7789 (14)	N5—C45	1.4049 (18)
Cl6—C70	1.7313 (16)	N5—C40	1.4677 (18)
Cl5—C69	1.7308 (16)	N4—C39	1.4694 (17)
O3—C13	1.2181 (18)	N4—C48	1.4853 (17)
O4—C17	1.2124 (17)	C47—H47	0.9500
N2—C13	1.3952 (18)	C47—C46	1.404 (2)
N2—C17	1.4065 (18)	C47—C42^ii	1.3808 (19)
N2—C12	1.4706 (17)	C41—C42	1.478 (2)
N1—C11	1.4701 (17)	C38—C29	1.433 (2)
N1—C20	1.4834 (17)	C38—C37	1.4186 (19)
C13—C14	1.4812 (19)	C38—C33	1.4292 (19)
C1—C2	1.376 (2)	C44—C43	1.4139 (19)
C1—C10	1.432 (2)	C44—C46	1.380 (2)
C2—H2	0.9500	C44—C45	1.483 (2)
C2—C3	1.409 (2)	C49—C48	1.5117 (19)
N3—C6	1.4189 (19)	C49—C50	1.394 (2)
N3—C28	1.456 (2)	C49—C54	1.391 (2)
N3—C27	1.476 (2)	C32—H32	0.9500
C15—C15^i	1.413 (3)	C32—C31	1.367 (2)
C15—C16	1.4118 (19)	C32—C33	1.4208 (19)
C15—C14	1.410 (2)	C29—C30	1.376 (2)
C18—H18	0.9500	N6—C34	1.4169 (19)
C18—C16	1.376 (2)	N6—C56	1.456 (2)
C18—C19	1.407 (2)	N6—C55	1.474 (2)
C4—H4	0.9500	C30—H30	0.9500
C4—C5	1.4190 (19)	C30—C31	1.411 (2)
C4—C3	1.367 (2)	C43—C43^ii	1.416 (3)
C16—C17	1.4841 (19)	C43—C42	1.408 (2)
C23—H23	0.9500	C57—C62	1.388 (2)
C23—C22	1.395 (2)	C57—C58	1.391 (2)
C23—C24	1.384 (2)	C62—H62	0.9500
C19—H19	0.9500	C62—C61	1.386 (2)
C19—C14^i	1.3787 (19)	C46—H46	0.9500
C12—H12A	0.9900	C42—C47^ii	1.3808 (19)
C12—H12B	0.9900	C39—H39A	0.9900
C12—C11	1.522 (2)	C39—H39B	0.9900
C5—C10	1.4285 (19)	C39—C40	1.527 (2)
C5—C6	1.437 (2)	C51—H51	0.9500
C10—C9	1.4194 (19)	C51—C50	1.394 (2)
C21—C22	1.392 (2)	C51—C52	1.384 (2)
C21—C20	1.5134 (19)	C48—H48A	0.9900
C21—C26	1.393 (2)	C48—H48B	0.9900
C14—C19^i	1.3787 (19)	C36—H36	0.9500
C3—H3	0.9500	C36—C37	1.368 (2)
C6—C7	1.374 (2)	C36—C35	1.410 (2)
C22—H22	0.9500	C40—H40A	0.9900
C9—H9	0.9500	C40—H40B	0.9900
C9—C8	1.365 (2)	C50—H50	0.9500
C11—H11A	0.9900	C34—C33	1.437 (2)
C11—H11B	0.9900	C34—C35	1.378 (2)
C25—H25	0.9500	C37—H37	0.9500
C25—C24	1.390 (2)	C58—C59	1.387 (2)
C25—C26	1.386 (2)	C31—H31	0.9500
C8—H8	0.9500	C61—H61	0.9500
C8—C7	1.412 (2)	C61—C60	1.384 (2)
C73—H73	0.9500	C54—H54	0.9500
C73—C74	1.382 (3)	C54—C53	1.388 (2)
C73—C72	1.380 (3)	C56—H56A	0.9800
C7—H7	0.9500	C56—H56B	0.9800
C74—H74	0.9500	C56—H56C	0.9800
C74—C69	1.391 (2)	C35—H35	0.9500
C69—C70	1.384 (2)	C60—H60	0.9500
C20—H20A	0.9900	C60—C59	1.384 (2)
C20—H20B	0.9900	C53—H53	0.9500
C70—C71	1.385 (2)	C53—C52	1.388 (2)
C24—H24	0.9500	C52—H52	0.9500
C28—H28A	0.9800	C59—H59	0.9500
C28—H28B	0.9800	C55—H55A	0.9800
C28—H28C	0.9800	C55—H55B	0.9800
C26—H26	0.9500	C55—H55C	0.9800
C71—H71	0.9500	Cl4—C64	1.7274 (15)
C71—C72	1.383 (3)	Cl3—C63	1.7278 (17)
C27—H27A	0.9800	C63—C64	1.388 (2)
C27—H27B	0.9800	C63—C68	1.390 (2)
C27—H27C	0.9800	C65—H65	0.9500
C72—H72	0.9500	C65—C64	1.388 (2)
S2—O5	1.4391 (11)	C65—C66	1.383 (2)
S2—O6	1.4347 (11)	C67—H67	0.9500
S2—N4	1.6323 (12)	C67—C68	1.361 (3)
S2—C29	1.7815 (14)	C67—C66	1.409 (3)
Cl1—C57	1.7341 (15)	C68—H68	0.9500
Cl2—C58	1.7293 (15)	C66—H66	0.9500
O1—S1—N1	109.76 (6)	C39—N4—S2	117.29 (9)
O1—S1—C1	106.07 (7)	C39—N4—C48	117.42 (11)
O2—S1—O1	118.32 (7)	C48—N4—S2	120.32 (9)
O2—S1—N1	107.61 (6)	C46—C47—H47	119.8
O2—S1—C1	108.46 (6)	C42^ii—C47—H47	119.8
N1—S1—C1	105.96 (6)	C42^ii—C47—C46	120.35 (13)
C13—N2—C17	125.20 (12)	O7—C41—N5	120.01 (13)
C13—N2—C12	116.53 (11)	O7—C41—C42	122.72 (13)
C17—N2—C12	118.27 (11)	N5—C41—C42	117.27 (12)
C11—N1—S1	117.28 (9)	C37—C38—C29	124.03 (13)
C11—N1—C20	117.11 (11)	C37—C38—C33	118.94 (13)
C20—N1—S1	121.14 (9)	C33—C38—C29	117.03 (12)
O3—C13—N2	120.21 (13)	C43—C44—C45	119.78 (12)
O3—C13—C14	122.57 (13)	C46—C44—C43	120.51 (13)
N2—C13—C14	117.22 (12)	C46—C44—C45	119.70 (12)
C2—C1—S1	116.75 (11)	C50—C49—C48	120.56 (13)
C2—C1—C10	121.69 (13)	C54—C49—C48	120.66 (13)
C10—C1—S1	121.45 (10)	C54—C49—C50	118.77 (14)
C1—C2—H2	119.9	C31—C32—H32	119.3
C1—C2—C3	120.12 (13)	C31—C32—C33	121.38 (13)
C3—C2—H2	119.9	C33—C32—H32	119.3
C6—N3—C28	115.76 (13)	C38—C29—S2	121.66 (10)
C6—N3—C27	113.39 (12)	C30—C29—S2	116.46 (11)
C28—N3—C27	109.56 (13)	C30—C29—C38	121.72 (13)
C16—C15—C15^i	119.37 (16)	C34—N6—C56	115.73 (13)
C14—C15—C15^i	119.12 (15)	C34—N6—C55	113.73 (12)
C14—C15—C16	121.51 (13)	C56—N6—C55	109.64 (13)
C16—C18—H18	120.0	C29—C30—H30	120.0
C16—C18—C19	120.10 (13)	C29—C30—C31	120.10 (13)
C19—C18—H18	120.0	C31—C30—H30	120.0
C5—C4—H4	119.2	C44—C43—C43^ii	119.12 (16)
C3—C4—H4	119.2	C42—C43—C44	121.49 (13)
C3—C4—C5	121.53 (13)	C42—C43—C43^ii	119.39 (16)
C15—C16—C17	119.85 (12)	C62—C57—Cl1	119.23 (12)
C18—C16—C15	120.56 (13)	C62—C57—C58	120.14 (14)
C18—C16—C17	119.59 (12)	C58—C57—Cl1	120.62 (12)
C22—C23—H23	119.8	C57—C62—H62	120.2
C24—C23—H23	119.8	C61—C62—C57	119.58 (15)
C24—C23—C22	120.31 (14)	C61—C62—H62	120.2
O4—C17—N2	121.06 (13)	C47—C46—H46	119.9
O4—C17—C16	122.35 (13)	C44—C46—C47	120.15 (13)
N2—C17—C16	116.59 (12)	C44—C46—H46	119.9
C18—C19—H19	119.9	O8—C45—N5	120.90 (13)
C14^i—C19—C18	120.23 (13)	O8—C45—C44	122.48 (13)
C14^i—C19—H19	119.9	N5—C45—C44	116.62 (12)
N2—C12—H12A	109.2	C47^ii—C42—C41	119.85 (13)
N2—C12—H12B	109.2	C47^ii—C42—C43	120.46 (13)
N2—C12—C11	112.25 (11)	C43—C42—C41	119.68 (12)
H12A—C12—H12B	107.9	N4—C39—H39A	109.1
C11—C12—H12A	109.2	N4—C39—H39B	109.1
C11—C12—H12B	109.2	N4—C39—C40	112.29 (11)
C4—C5—C10	119.27 (13)	H39A—C39—H39B	107.9
C4—C5—C6	121.13 (13)	C40—C39—H39A	109.1
C10—C5—C6	119.57 (13)	C40—C39—H39B	109.1
C5—C10—C1	117.12 (12)	C50—C51—H51	120.0
C9—C10—C1	123.99 (13)	C52—C51—H51	119.9
C9—C10—C5	118.88 (13)	C52—C51—C50	120.10 (15)
C22—C21—C20	120.26 (13)	N4—C48—C49	114.11 (11)
C22—C21—C26	118.75 (13)	N4—C48—H48A	108.7
C26—C21—C20	120.98 (13)	N4—C48—H48B	108.7
C15—C14—C13	119.63 (12)	C49—C48—H48A	108.7
C19^i—C14—C13	119.76 (13)	C49—C48—H48B	108.7
C19^i—C14—C15	120.61 (13)	H48A—C48—H48B	107.6
C2—C3—H3	120.1	C37—C36—H36	119.3
C4—C3—C2	119.80 (13)	C37—C36—C35	121.49 (13)
C4—C3—H3	120.1	C35—C36—H36	119.3
N3—C6—C5	117.79 (13)	N5—C40—C39	111.48 (11)
C7—C6—N3	123.13 (13)	N5—C40—H40A	109.3
C7—C6—C5	119.05 (13)	N5—C40—H40B	109.3
C23—C22—H22	119.8	C39—C40—H40A	109.3
C21—C22—C23	120.39 (14)	C39—C40—H40B	109.3
C21—C22—H22	119.8	H40A—C40—H40B	108.0
C10—C9—H9	120.0	C49—C50—H50	119.8
C8—C9—C10	119.91 (13)	C51—C50—C49	120.50 (14)
C8—C9—H9	120.0	C51—C50—H50	119.8
N1—C11—C12	112.44 (11)	N6—C34—C33	118.05 (13)
N1—C11—H11A	109.1	C35—C34—N6	122.96 (13)
N1—C11—H11B	109.1	C35—C34—C33	118.94 (13)
C12—C11—H11A	109.1	C38—C37—H37	120.0
C12—C11—H11B	109.1	C36—C37—C38	119.94 (13)
H11A—C11—H11B	107.8	C36—C37—H37	120.0
C24—C25—H25	120.0	C57—C58—Cl2	121.08 (12)
C26—C25—H25	120.0	C59—C58—Cl2	119.07 (12)
C26—C25—C24	120.04 (15)	C59—C58—C57	119.85 (14)
C9—C8—H8	119.2	C32—C31—C30	119.85 (13)
C9—C8—C7	121.58 (13)	C32—C31—H31	120.1
C7—C8—H8	119.2	C30—C31—H31	120.1
C74—C73—H73	119.8	C62—C61—H61	119.8
C72—C73—H73	119.8	C60—C61—C62	120.36 (15)
C72—C73—C74	120.47 (16)	C60—C61—H61	119.8
C6—C7—C8	120.58 (14)	C49—C54—H54	119.6
C6—C7—H7	119.7	C53—C54—C49	120.74 (14)
C8—C7—H7	119.7	C53—C54—H54	119.6
C73—C74—H74	120.2	C38—C33—C34	119.53 (13)
C73—C74—C69	119.51 (16)	C32—C33—C38	119.41 (13)
C69—C74—H74	120.2	C32—C33—C34	121.04 (13)
C74—C69—Cl5	119.49 (13)	N6—C56—H56A	109.5
C70—C69—Cl5	120.55 (13)	N6—C56—H56B	109.5
C70—C69—C74	119.96 (15)	N6—C56—H56C	109.5
N1—C20—C21	113.67 (11)	H56A—C56—H56B	109.5
N1—C20—H20A	108.8	H56A—C56—H56C	109.5
N1—C20—H20B	108.8	H56B—C56—H56C	109.5
C21—C20—H20A	108.8	C36—C35—H35	119.7
C21—C20—H20B	108.8	C34—C35—C36	120.66 (13)
H20A—C20—H20B	107.7	C34—C35—H35	119.7
C69—C70—Cl6	120.85 (13)	C61—C60—H60	120.0
C69—C70—C71	120.14 (15)	C59—C60—C61	120.07 (15)
C71—C70—Cl6	119.01 (13)	C59—C60—H60	120.0
C23—C24—C25	119.59 (14)	C54—C53—H53	119.9
C23—C24—H24	120.2	C52—C53—C54	120.14 (15)
C25—C24—H24	120.2	C52—C53—H53	119.9
N3—C28—H28A	109.5	C51—C52—C53	119.75 (15)
N3—C28—H28B	109.5	C51—C52—H52	120.1
N3—C28—H28C	109.5	C53—C52—H52	120.1
H28A—C28—H28B	109.5	C58—C59—H59	120.0
H28A—C28—H28C	109.5	C60—C59—C58	119.98 (15)
H28B—C28—H28C	109.5	C60—C59—H59	120.0
C21—C26—H26	119.6	N6—C55—H55A	109.5
C25—C26—C21	120.89 (14)	N6—C55—H55B	109.5
C25—C26—H26	119.6	N6—C55—H55C	109.5
C70—C71—H71	120.1	H55A—C55—H55B	109.5
C72—C71—C70	119.83 (16)	H55A—C55—H55C	109.5
C72—C71—H71	120.1	H55B—C55—H55C	109.5
N3—C27—H27A	109.5	C64—C63—Cl3	120.99 (12)
N3—C27—H27B	109.5	C64—C63—C68	119.41 (15)
N3—C27—H27C	109.5	C68—C63—Cl3	119.61 (13)
H27A—C27—H27B	109.5	C64—C65—H65	120.2
H27A—C27—H27C	109.5	C66—C65—H65	120.2
H27B—C27—H27C	109.5	C66—C65—C64	119.70 (16)
C73—C72—C71	120.08 (16)	C63—C64—Cl4	121.09 (12)
C73—C72—H72	120.0	C65—C64—Cl4	118.60 (13)
C71—C72—H72	120.0	C65—C64—C63	120.31 (14)
O5—S2—N4	109.36 (6)	C68—C67—H67	120.2
O5—S2—C29	105.88 (7)	C68—C67—C66	119.59 (15)
O6—S2—O5	118.74 (7)	C66—C67—H67	120.2
O6—S2—N4	107.79 (6)	C63—C68—H68	119.5
O6—S2—C29	108.16 (6)	C67—C68—C63	121.05 (16)
N4—S2—C29	106.27 (6)	C67—C68—H68	119.5
C41—N5—C45	125.05 (12)	C65—C66—C67	119.94 (16)
C41—N5—C40	116.49 (12)	C65—C66—H66	120.0
C45—N5—C40	118.46 (11)	C67—C66—H66	120.0
S1—N1—C11—C12	−132.54 (10)	Cl2—C58—C59—C60	179.14 (13)
S1—N1—C20—C21	−94.83 (13)	O7—C41—C42—C47^ii	1.3 (2)
S1—C1—C2—C3	−177.24 (11)	O7—C41—C42—C43	−177.36 (13)
S1—C1—C10—C5	171.10 (10)	O5—S2—N4—C39	−29.11 (12)
S1—C1—C10—C9	−9.81 (19)	O5—S2—N4—C48	125.32 (11)
Cl6—C70—C71—C72	−179.28 (14)	O5—S2—C29—C38	−165.99 (11)
Cl5—C69—C70—Cl6	−1.77 (19)	O5—S2—C29—C30	9.43 (13)
Cl5—C69—C70—C71	178.36 (13)	O6—S2—N4—C39	−159.49 (10)
O3—C13—C14—C15	179.55 (13)	O6—S2—N4—C48	−5.06 (12)
O3—C13—C14—C19^i	−0.6 (2)	O6—S2—C29—C38	−37.72 (13)
O1—S1—N1—C11	−32.20 (12)	O6—S2—C29—C30	137.70 (11)
O1—S1—N1—C20	123.41 (11)	N5—C41—C42—C47^ii	−178.82 (13)
O1—S1—C1—C2	8.55 (13)	N5—C41—C42—C43	2.53 (19)
O1—S1—C1—C10	−167.82 (11)	N4—S2—C29—C38	77.78 (12)
O2—S1—N1—C11	−162.21 (10)	N4—S2—C29—C30	−106.80 (11)
O2—S1—N1—C20	−6.60 (12)	N4—C39—C40—N5	61.25 (15)
O2—S1—C1—C2	136.63 (11)	C41—N5—C45—O8	177.01 (13)
O2—S1—C1—C10	−39.74 (13)	C41—N5—C45—C44	−2.55 (19)
N2—C13—C14—C15	0.36 (19)	C41—N5—C40—C39	77.33 (15)
N2—C13—C14—C19^i	−179.77 (13)	C38—C29—C30—C31	−1.2 (2)
N2—C12—C11—N1	61.88 (15)	C44—C43—C42—C47^ii	−179.98 (13)
N1—S1—C1—C2	−108.08 (11)	C44—C43—C42—C41	−1.3 (2)
N1—S1—C1—C10	75.55 (12)	C49—C54—C53—C52	0.9 (2)
C13—N2—C17—O4	−179.49 (13)	C29—S2—N4—C39	84.76 (11)
C13—N2—C17—C16	1.17 (19)	C29—S2—N4—C48	−120.81 (11)
C13—N2—C12—C11	77.16 (15)	C29—C38—C37—C36	179.38 (13)
C1—S1—N1—C11	81.92 (11)	C29—C38—C33—C32	7.81 (19)
C1—S1—N1—C20	−122.47 (11)	C29—C38—C33—C34	−173.81 (12)
C1—C2—C3—C4	4.5 (2)	C29—C30—C31—C32	4.9 (2)
C1—C10—C9—C8	179.50 (13)	N6—C34—C33—C38	174.87 (12)
C2—C1—C10—C5	−5.09 (19)	N6—C34—C33—C32	−6.8 (2)
C2—C1—C10—C9	173.99 (13)	N6—C34—C35—C36	−179.89 (13)
N3—C6—C7—C8	−179.25 (13)	C43—C44—C46—C47	1.3 (2)
C15^i—C15—C16—C18	0.4 (2)	C43—C44—C45—O8	−175.86 (13)
C15^i—C15—C16—C17	−179.83 (14)	C43—C44—C45—N5	3.70 (18)
C15^i—C15—C14—C13	179.77 (15)	C43^ii—C43—C42—C47^ii	−0.8 (2)
C15^i—C15—C14—C19^i	−0.1 (2)	C43^ii—C43—C42—C41	177.83 (15)
C15—C16—C17—O4	−179.57 (13)	C57—C62—C61—C60	−0.8 (2)
C15—C16—C17—N2	−0.24 (18)	C57—C58—C59—C60	−0.2 (2)
C18—C16—C17—O4	0.2 (2)	C62—C57—C58—Cl2	179.84 (12)
C18—C16—C17—N2	179.56 (12)	C62—C57—C58—C59	−0.8 (2)
C4—C5—C10—C1	7.51 (19)	C62—C61—C60—C59	−0.3 (3)
C4—C5—C10—C9	−171.62 (13)	C46—C44—C43—C43^ii	−0.2 (2)
C4—C5—C6—N3	−7.2 (2)	C46—C44—C43—C42	178.94 (13)
C4—C5—C6—C7	170.94 (13)	C46—C44—C45—O8	3.4 (2)
C16—C15—C14—C13	0.5 (2)	C46—C44—C45—N5	−177.06 (12)
C16—C15—C14—C19^i	−179.38 (13)	C45—N5—C41—O7	179.39 (13)
C16—C18—C19—C14^i	−1.2 (2)	C45—N5—C41—C42	−0.5 (2)
C17—N2—C13—O3	179.57 (13)	C45—N5—C40—C39	−102.07 (14)
C17—N2—C13—C14	−1.2 (2)	C45—C44—C43—C43^ii	179.00 (14)
C17—N2—C12—C11	−103.74 (14)	C45—C44—C43—C42	−1.8 (2)
C19—C18—C16—C15	0.6 (2)	C45—C44—C46—C47	−177.95 (13)
C19—C18—C16—C17	−179.24 (13)	C42^ii—C47—C46—C44	−1.3 (2)
C12—N2—C13—O3	−1.41 (19)	C39—N4—C48—C49	61.96 (16)
C12—N2—C13—C14	177.80 (12)	C48—N4—C39—C40	71.72 (15)
C12—N2—C17—O4	1.49 (19)	C48—C49—C50—C51	−179.45 (13)
C12—N2—C17—C16	−177.84 (11)	C48—C49—C54—C53	178.52 (13)
C5—C4—C3—C2	−1.9 (2)	C40—N5—C41—O7	0.03 (19)
C5—C10—C9—C8	−1.4 (2)	C40—N5—C41—C42	−179.86 (12)
C5—C6—C7—C8	2.7 (2)	C40—N5—C45—O8	−3.64 (19)
C10—C1—C2—C3	−0.9 (2)	C40—N5—C45—C44	176.80 (11)
C10—C5—C6—N3	174.66 (12)	C50—C49—C48—N4	−93.61 (16)
C10—C5—C6—C7	−7.2 (2)	C50—C49—C54—C53	−0.2 (2)
C10—C9—C8—C7	−3.2 (2)	C50—C51—C52—C53	−0.3 (2)
C14—C15—C16—C18	179.66 (13)	C37—C38—C29—S2	−10.89 (19)
C14—C15—C16—C17	−0.54 (19)	C37—C38—C29—C30	173.93 (14)
C3—C4—C5—C10	−4.2 (2)	C37—C38—C33—C32	−171.33 (13)
C3—C4—C5—C6	177.62 (13)	C37—C38—C33—C34	7.05 (19)
C6—C5—C10—C1	−174.30 (12)	C37—C36—C35—C34	2.9 (2)
C6—C5—C10—C9	6.57 (19)	C58—C57—C62—C61	1.3 (2)
C22—C23—C24—C25	−0.7 (2)	C31—C32—C33—C38	−4.4 (2)
C22—C21—C20—N1	−105.22 (15)	C31—C32—C33—C34	177.27 (13)
C22—C21—C26—C25	−0.9 (2)	C61—C60—C59—C58	0.8 (2)
C9—C8—C7—C6	2.5 (2)	C54—C49—C48—N4	87.67 (16)
C11—N1—C20—C21	60.82 (16)	C54—C49—C50—C51	−0.7 (2)
C73—C74—C69—Cl5	−178.72 (13)	C54—C53—C52—C51	−0.7 (2)
C73—C74—C69—C70	0.8 (3)	C33—C38—C29—S2	170.02 (10)
C74—C73—C72—C71	−0.7 (3)	C33—C38—C29—C30	−5.2 (2)
C74—C69—C70—Cl6	178.69 (13)	C33—C38—C37—C36	−1.5 (2)
C74—C69—C70—C71	−1.2 (2)	C33—C32—C31—C30	−2.1 (2)
C69—C70—C71—C72	0.6 (3)	C33—C34—C35—C36	2.7 (2)
C20—N1—C11—C12	70.86 (15)	C56—N6—C34—C33	161.71 (13)
C20—C21—C22—C23	−179.45 (13)	C56—N6—C34—C35	−15.7 (2)
C20—C21—C26—C25	178.09 (13)	C35—C36—C37—C38	−3.5 (2)
C70—C71—C72—C73	0.4 (3)	C35—C34—C33—C38	−7.6 (2)
C24—C23—C22—C21	1.3 (2)	C35—C34—C33—C32	170.71 (13)
C24—C25—C26—C21	1.5 (2)	C52—C51—C50—C49	1.0 (2)
C28—N3—C6—C5	161.65 (13)	C55—N6—C34—C33	−70.03 (17)
C28—N3—C6—C7	−16.4 (2)	C55—N6—C34—C35	112.59 (17)
C26—C21—C22—C23	−0.5 (2)	Cl3—C63—C64—Cl4	0.69 (19)
C26—C21—C20—N1	75.81 (16)	Cl3—C63—C64—C65	−179.71 (13)
C26—C25—C24—C23	−0.7 (2)	Cl3—C63—C68—C67	179.29 (13)
C27—N3—C6—C5	−70.49 (17)	C64—C63—C68—C67	−1.2 (2)
C27—N3—C6—C7	111.47 (17)	C64—C65—C66—C67	−0.9 (3)
C72—C73—C74—C69	0.1 (3)	C68—C63—C64—Cl4	−178.84 (12)
S2—N4—C39—C40	−133.10 (10)	C68—C63—C64—C65	0.8 (2)
S2—N4—C48—C49	−92.44 (13)	C68—C67—C66—C65	0.5 (3)
S2—C29—C30—C31	−176.58 (11)	C66—C65—C64—Cl4	179.88 (13)
Cl1—C57—C62—C61	−177.56 (12)	C66—C65—C64—C63	0.3 (2)
Cl1—C57—C58—Cl2	−1.31 (18)	C66—C67—C68—C63	0.5 (3)
Cl1—C57—C58—C59	178.02 (12)

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

Hydrogen-bond geometry (Å, º)

Cg, Cg5', Cg6', Cg7' and Cg8' are the centroids of atoms C63–C68, C21–C26, C49–C54, C1–C10 and C29–C38, respectively.

D—H···A	D—H	H···A	D···A	D—H···A
C8—H8···O5	0.95	2.53	3.1926 (19)	127
C19—H19···O7	0.95	2.55	3.2615 (19)	132
C31—H31···O3^i	0.95	2.59	3.3818 (19)	141
C47—H47···O3^iii	0.95	2.58	3.2148 (19)	125
C60—H60···O2	0.95	2.54	3.335 (2)	142
C68—H68···Cl1^iii	0.95	2.79	3.5922 (19)	142
C72—H72···O6	0.95	2.50	3.293 (2)	141
C71—H71···Cg	0.95	2.99	3.813 (2)	145
C55—H55A···Cg8′^iv	0.98	2.94	3.632 (2)	129
C27—H27A···Cg7′^v	0.98	3.03	3.585 (2)	117
C20—H20B···Cg6′^vi	0.99	3.12	3.6054 (17)	111
C48—H48B···Cg5′^vi	0.99	3.13	3.6180 (17)	112

Symmetry codes: (i) −x, −y+2, −z+1; (iii) x, y, z+1; (iv) −x+1, −y+2, −z+2; (v) −x+1, −y+2, −z+1; (vi) −x, −y+1, −z+1.