Synthesis, crystal structure and conformational analysis of an unexpected [1,5]di­thio­cine product of amino­pyridine and thio­vanillin

The condensation reaction of 2-mercapto-3-meth­oxy­benzaldehyde with 3-am­ino­pyridine afforded an unexpected N-alkyl­ated [1,5]di­thio­cine instead of the N-salicylideneaniline. The proposed mechanism for this condensation involves a strong intra­molecular hydrogen bond between the thiol and the amine groups, leading to a second condensation. The corresponding product, i.e. 4,10-dimeth­oxy-13-(pyridin-3-yl)-6H,12H-6,12-epimino­dibenzo[b,f][1,5]di­thio­cine methanol 0.463-solvate, C₂₁H₁₈N₂O₂S₂·0.463CH₃OH, was characterized by single-crystal X-ray diffraction analysis. The supra­molecular structure shows π–π stacking and S...S inter­actions in the crystal packing. Within the asymmetric unit, two geometries of the N atom are observed. Although a planar geometry should be expected, a pyramidal one is observed due to the crystal packing. The presence of the two geometries was further supported by density functional theory (DFT) calculations that show an electronic energy difference of less than 2 kJ mol⁻¹ between the two conformers.

Computing details

Data collection: CrysAlis PRO (Rigaku OD, 2018); cell refinement: CrysAlis PRO (Rigaku OD, 2018); data reduction: CrysAlis PRO (Rigaku OD, 2018); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015b), OLEX2 (Dolomanov et al., 2009) and ShelXle (Hübschle et al., 2011); molecular graphics: Mercury (Macrae et al., 2020); software used to prepare material for publication: SHELXL2016 (Sheldrick, 2015b).

4,10-Dimethoxy-13-(pyridin-3-yl)-6H,12H-6,12-epiminodibenzo[b,f][1,5]dithiocine methanol 0.463-solvate

Crystal data

C21H18N2O2S2·0.463CH4O	Z = 8
Mr = 409.34	F(000) = 1715
Triclinic, P1	Dx = 1.385 Mg m^−3
a = 14.7387 (4) Å	Cu Kα radiation, λ = 1.54184 Å
b = 16.6445 (3) Å	Cell parameters from 18138 reflections
c = 17.8970 (4) Å	θ = 2.8–67.0°
α = 84.662 (2)°	µ = 2.64 mm^−1
β = 73.498 (2)°	T = 295 K
γ = 68.886 (2)°	Plate, colourless
V = 3926.80 (17) Å^3	0.46 × 0.27 × 0.06 mm

Data collection

Rigaku Xcalibur Ruby Gemini Ultra diffractometer	13626 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance Ultra (Cu) X-ray Source	12152 reflections with I > 2σ(I)
Detector resolution: 5.1856 pixels mm^-1	Rint = 0.023
ω scans	θmax = 67.1°, θmin = 2.6°
Absorption correction: analytical [CrysAlis PRO (Rigaku OD, 2018), based on expressions derived by Clark & Reid (1995)]	h = −17→16
Tmin = 0.414, Tmax = 0.865	k = −19→17
33207 measured reflections	l = −21→21

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: dual
R[F^2 > 2σ(F^2)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.102	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.056P)^2 + 0.8423P] where P = (Fo^2 + 2Fc^2)/3
13626 reflections	(Δ/σ)max = 0.001
1184 parameters	Δρmax = 0.49 e Å^−3
838 restraints	Δρmin = −0.34 e Å^−3

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. A crystal of suitable size was mounted on an Oxford Diffraction Gemini Ultra R system (4-circle kappa platform, Ruby CCD detector) using Cu Kα (λ = 1.54184 Å). The data were collected at room temperature. Analytical absorption correction was performed on SCXRD data using CrysAlis PRO 1.171.40.16b (Rigaku, 2018). Analytical numeric absorption correction used a multifaceted crystal model based on expressions derived by R.C. Clark and J.S. Reid. (Clark et al., 1995). Empirical absorption correction used spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. The structure was solved over |F|² using SHELXT (Sheldrick, 2015a) and then refined using SHELXL-2016/6 (Sheldrick, 2015b) within Olex2 (Dolomanov et al., 2009) and ShelXle (Hubschle et al., 2011).

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C64	0.08042 (14)	0.55515 (11)	0.75957 (10)	0.0463 (4)
C65	0.09081 (15)	0.51419 (12)	0.83084 (10)	0.0511 (4)
C66	0.02928 (16)	0.46910 (12)	0.86924 (11)	0.0574 (5)
H66	0.037246	0.441494	0.915802	0.069*
C67	−0.04446 (16)	0.46549 (13)	0.83752 (12)	0.0582 (5)
H67	−0.087168	0.436143	0.863603	0.070*
C68	−0.05554 (15)	0.50463 (12)	0.76803 (11)	0.0526 (4)
H68	−0.105910	0.501757	0.747856	0.063*
C69	0.00802 (13)	0.54882 (11)	0.72715 (10)	0.0450 (4)
C70	−0.00116 (13)	0.58184 (11)	0.64687 (10)	0.0458 (4)
H70	−0.004343	0.534895	0.619648	0.055*
C71	0.10757 (13)	0.66314 (11)	0.63837 (10)	0.0453 (4)
H71	0.159047	0.680088	0.599293	0.054*
C72	0.01953 (14)	0.74484 (11)	0.66779 (10)	0.0454 (4)
C73	0.04123 (16)	0.81288 (13)	0.69039 (11)	0.0552 (4)
H73	0.107440	0.805774	0.688343	0.066*
C74	−0.03465 (17)	0.88987 (14)	0.71552 (13)	0.0638 (5)
H74	−0.019672	0.934065	0.731581	0.077*
C75	−0.13350 (17)	0.90235 (13)	0.71717 (12)	0.0610 (5)
H75	−0.184364	0.955144	0.732878	0.073*
C76	−0.15560 (15)	0.83583 (12)	0.69533 (11)	0.0528 (4)
C77	−0.07977 (14)	0.75541 (11)	0.67222 (10)	0.0464 (4)
N7	0.08640 (11)	0.60072 (10)	0.60150 (8)	0.0475 (3)
C78	0.11464 (13)	0.59155 (11)	0.51981 (10)	0.0447 (4)
C79	0.13717 (19)	0.65327 (14)	0.46891 (12)	0.0648 (5)
H79	0.129250	0.706458	0.487404	0.078*
C80	0.1718 (2)	0.63497 (17)	0.38985 (12)	0.0755 (6)
H80	0.188707	0.675518	0.354788	0.091*
C81	0.1810 (2)	0.55816 (18)	0.36362 (12)	0.0747 (7)
H81	0.203890	0.547246	0.310232	0.090*
N8	0.1588 (2)	0.49789 (15)	0.41064 (11)	0.0880 (7)
C82	0.1272 (2)	0.51496 (15)	0.48697 (12)	0.0710 (6)
H82	0.112719	0.472366	0.520444	0.085*
C83	−0.3312 (2)	0.91837 (19)	0.7212 (2)	0.0990 (10)
H83A	−0.322271	0.964111	0.686469	0.149*
H83B	−0.332718	0.932009	0.772619	0.149*
H83C	−0.393688	0.911676	0.722560	0.149*
C84	0.1859 (2)	0.48126 (18)	0.92531 (14)	0.0795 (7)
H84A	0.204247	0.420287	0.919109	0.119*
H84B	0.126588	0.501967	0.968095	0.119*
H84C	0.240439	0.493004	0.935602	0.119*
S5	0.65327 (3)	0.28897 (3)	0.32598 (3)	0.05113 (11)
S6	0.40368 (3)	0.31152 (3)	0.23192 (2)	0.05010 (11)
O5	0.74023 (12)	0.11954 (10)	0.36693 (10)	0.0697 (4)
O6	0.47293 (10)	0.26822 (9)	0.07428 (7)	0.0538 (3)
C43	0.58723 (14)	0.21625 (12)	0.35064 (9)	0.0472 (4)
C44	0.64160 (15)	0.13350 (13)	0.37211 (11)	0.0547 (4)
C45	0.59500 (19)	0.07344 (15)	0.39721 (13)	0.0667 (5)
H45	0.631197	0.018676	0.411528	0.080*
C46	0.4940 (2)	0.09562 (17)	0.40082 (14)	0.0743 (6)
H46	0.462010	0.055796	0.418774	0.089*
C47	0.44040 (17)	0.17546 (15)	0.37833 (13)	0.0645 (5)
H47	0.372813	0.188846	0.380275	0.077*
C48	0.48625 (14)	0.23688 (12)	0.35254 (10)	0.0492 (4)
C49	0.42334 (13)	0.32295 (12)	0.32661 (10)	0.0487 (4)
H49	0.356748	0.339943	0.364482	0.058*
C50	0.56447 (13)	0.37215 (11)	0.27850 (10)	0.0460 (4)
H50	0.580615	0.424716	0.275894	0.055*
C51	0.58390 (13)	0.34496 (11)	0.19586 (10)	0.0430 (4)
C52	0.51862 (12)	0.31686 (11)	0.17141 (9)	0.0422 (4)
C53	0.54267 (13)	0.29329 (11)	0.09295 (10)	0.0450 (4)
C54	0.63047 (15)	0.29682 (13)	0.04036 (10)	0.0543 (4)
H54	0.646506	0.280161	−0.011329	0.065*
C55	0.69404 (15)	0.32543 (14)	0.06568 (11)	0.0575 (5)
H55	0.752688	0.328659	0.030461	0.069*
C56	0.67177 (14)	0.34915 (12)	0.14208 (11)	0.0511 (4)
H56	0.715437	0.368113	0.158142	0.061*
C62	0.4914 (2)	0.24535 (17)	−0.00487 (12)	0.0712 (6)
H62A	0.499768	0.292434	−0.037951	0.107*
H62B	0.435243	0.232698	−0.010877	0.107*
H62C	0.551666	0.195519	−0.019087	0.107*
C63	0.8038 (2)	0.03451 (17)	0.37855 (19)	0.0895 (8)
H63A	0.801031	−0.004582	0.343779	0.134*
H63B	0.781318	0.017896	0.431438	0.134*
H63C	0.872056	0.032860	0.368260	0.134*
N5	0.46035 (11)	0.39317 (10)	0.32316 (8)	0.0494 (3)
C58	0.4293 (4)	0.4427 (2)	0.3925 (2)	0.0570 (9)	0.927 (3)
C59	0.4258 (3)	0.5261 (2)	0.3878 (2)	0.0748 (10)	0.927 (3)
H59	0.443452	0.550414	0.339409	0.090*	0.927 (3)
C60	0.3962 (3)	0.5741 (3)	0.4545 (3)	0.0966 (12)	0.927 (3)
H60	0.394054	0.630812	0.451940	0.116*	0.927 (3)
C61	0.3701 (3)	0.5368 (3)	0.5244 (2)	0.1037 (15)	0.927 (3)
H61	0.350115	0.569470	0.569488	0.124*	0.927 (3)
N6	0.3717 (2)	0.4559 (3)	0.53177 (16)	0.1016 (11)	0.927 (3)
C57	0.4013 (3)	0.4097 (3)	0.46604 (19)	0.0755 (10)	0.927 (3)
H57	0.403127	0.353044	0.469972	0.091*	0.927 (3)
C58A	0.450 (5)	0.446 (2)	0.389 (3)	0.052 (8)	0.073 (3)
C57A	0.460 (2)	0.5261 (16)	0.3681 (16)	0.047 (6)	0.073 (3)
H57A	0.486258	0.537772	0.316202	0.056*	0.073 (3)
N6A	0.433 (2)	0.5854 (16)	0.4228 (15)	0.061 (6)	0.073 (3)
C61A	0.384 (4)	0.570 (3)	0.4935 (17)	0.067 (7)	0.073 (3)
H61A	0.366828	0.611919	0.531351	0.081*	0.073 (3)
C60A	0.357 (3)	0.500 (2)	0.5171 (19)	0.068 (7)	0.073 (3)
H60A	0.320390	0.494027	0.567740	0.082*	0.073 (3)
C59A	0.387 (4)	0.438 (2)	0.460 (2)	0.061 (7)	0.073 (3)
H59A	0.365892	0.391251	0.469463	0.074*	0.073 (3)
S1	0.29790 (3)	0.22144 (3)	0.88911 (3)	0.05261 (11)
S2	0.08595 (3)	0.13094 (3)	0.82255 (3)	0.05333 (12)
O1	0.13071 (12)	−0.04312 (9)	0.83753 (10)	0.0679 (4)
O2	0.23369 (10)	0.27155 (9)	1.04579 (8)	0.0596 (3)
C1	0.17205 (13)	0.24770 (11)	0.94654 (10)	0.0457 (4)
C2	0.15205 (14)	0.26946 (11)	1.02509 (10)	0.0489 (4)
C3	0.05649 (16)	0.28763 (13)	1.07494 (11)	0.0571 (5)
H3	0.044041	0.300911	1.127072	0.069*
C4	−0.02084 (16)	0.28580 (14)	1.04622 (12)	0.0592 (5)
H4	−0.085318	0.297210	1.079613	0.071*
C5	−0.00336 (15)	0.26736 (12)	0.96908 (11)	0.0533 (4)
H5	−0.056293	0.267326	0.950607	0.064*
C6	0.09320 (13)	0.24866 (10)	0.91814 (10)	0.0447 (4)
C7	0.10471 (13)	0.23246 (11)	0.83375 (10)	0.0468 (4)
H7	0.050073	0.278954	0.818375	0.056*
C8	0.28639 (14)	0.17615 (12)	0.80390 (10)	0.0498 (4)
H8	0.345608	0.175048	0.761084	0.060*
C9	0.29041 (14)	0.08360 (12)	0.81643 (10)	0.0487 (4)
C10	0.38256 (15)	0.01951 (14)	0.81800 (12)	0.0607 (5)
H10	0.438692	0.034613	0.813897	0.073*
C11	0.39092 (17)	−0.06595 (14)	0.82557 (13)	0.0685 (6)
H11	0.452768	−0.107831	0.826370	0.082*
C12	0.30878 (17)	−0.09012 (13)	0.83199 (12)	0.0639 (5)
H12	0.315318	−0.147930	0.836656	0.077*
C13	0.21729 (16)	−0.02812 (12)	0.83142 (11)	0.0548 (4)
C14	0.20750 (14)	0.05929 (11)	0.82362 (10)	0.0476 (4)
C20	0.1297 (2)	−0.12809 (15)	0.85624 (18)	0.0842 (7)
H20A	0.149385	−0.145938	0.903599	0.126*
H20B	0.176160	−0.166966	0.814689	0.126*
H20C	0.062889	−0.128516	0.863009	0.126*
C21	0.2196 (2)	0.28976 (17)	1.12571 (13)	0.0749 (6)
H21A	0.196715	0.247822	1.158202	0.112*
H21B	0.170133	0.346187	1.139396	0.112*
H21C	0.282451	0.287482	1.133160	0.112*
N1	0.19848 (12)	0.23498 (10)	0.78101 (8)	0.0503 (3)
C15	0.1964 (9)	0.2295 (8)	0.7014 (6)	0.049 (2)	0.565 (19)
C16	0.1250 (8)	0.2907 (7)	0.6706 (5)	0.068 (2)	0.565 (19)
H16	0.073597	0.334462	0.702519	0.082*	0.565 (19)
C17	0.1290 (6)	0.2879 (6)	0.5927 (4)	0.0727 (17)	0.565 (19)
H17	0.081151	0.329563	0.571950	0.087*	0.565 (19)
C18	0.2047 (5)	0.2225 (7)	0.5467 (3)	0.080 (2)	0.565 (19)
H18	0.207210	0.220860	0.494315	0.096*	0.565 (19)
N2	0.2749 (6)	0.1612 (6)	0.5736 (4)	0.080 (2)	0.565 (19)
C19	0.2696 (10)	0.1664 (8)	0.6492 (6)	0.0645 (19)	0.565 (19)
H19	0.318842	0.124247	0.668274	0.077*	0.565 (19)
C15A	0.2092 (13)	0.2456 (10)	0.6998 (7)	0.051 (3)	0.435 (19)
C16A	0.2788 (14)	0.1856 (11)	0.6454 (8)	0.080 (5)	0.435 (19)
H16A	0.326375	0.137337	0.660018	0.096*	0.435 (19)
C17A	0.2772 (11)	0.1982 (12)	0.5685 (7)	0.101 (4)	0.435 (19)
H17A	0.323737	0.159233	0.529757	0.121*	0.435 (19)
C18A	0.2042 (9)	0.2705 (13)	0.5513 (5)	0.101 (4)	0.435 (19)
H18A	0.203024	0.279209	0.499397	0.121*	0.435 (19)
N2A	0.1360 (8)	0.3280 (11)	0.6026 (5)	0.113 (5)	0.435 (19)
C19A	0.1387 (12)	0.3153 (11)	0.6765 (6)	0.085 (4)	0.435 (19)
H19A	0.091031	0.355333	0.713946	0.102*	0.435 (19)
S7	−0.11929 (3)	0.67424 (3)	0.65003 (3)	0.05137 (11)
S8	0.16431 (4)	0.61018 (3)	0.71764 (3)	0.05265 (12)
O7	0.16600 (11)	0.52340 (9)	0.85602 (8)	0.0611 (3)
O8	−0.24999 (11)	0.84059 (10)	0.69471 (10)	0.0689 (4)
S3	0.16816 (4)	0.73602 (3)	0.17146 (3)	0.05830 (13)
S4	0.36065 (4)	0.87559 (3)	0.20142 (3)	0.05927 (13)
O3	0.27865 (11)	0.56991 (9)	0.11139 (9)	0.0636 (3)
O4	0.38711 (14)	0.99543 (10)	0.08896 (11)	0.0809 (5)
C22	0.29443 (13)	0.67976 (11)	0.17353 (10)	0.0472 (4)
C23	0.34053 (15)	0.59696 (12)	0.13919 (11)	0.0531 (4)
C24	0.43987 (16)	0.54959 (13)	0.13520 (13)	0.0618 (5)
H24	0.470126	0.495236	0.111905	0.074*
C25	0.49446 (16)	0.58373 (13)	0.16627 (14)	0.0640 (5)
H25	0.561941	0.552286	0.163125	0.077*
C26	0.45007 (15)	0.66329 (13)	0.20156 (12)	0.0559 (4)
H26	0.487715	0.684982	0.222437	0.067*
C27	0.34923 (14)	0.71222 (12)	0.20662 (10)	0.0480 (4)
C28	0.30499 (14)	0.79599 (13)	0.25160 (10)	0.0524 (4)
H28	0.323617	0.783331	0.300919	0.063*
C29	0.15567 (15)	0.84168 (13)	0.20586 (10)	0.0548 (4)
H29	0.083078	0.873514	0.225135	0.066*
C30	0.19693 (15)	0.89597 (13)	0.14223 (10)	0.0560 (5)
C31	0.28102 (16)	0.91649 (12)	0.13911 (11)	0.0558 (5)
C32	0.30480 (18)	0.97772 (14)	0.08506 (13)	0.0674 (6)
C33	0.2477 (2)	1.01518 (17)	0.03347 (14)	0.0821 (7)
H33	0.264183	1.055369	−0.002290	0.098*
C34	0.1664 (2)	0.99236 (19)	0.03563 (14)	0.0871 (8)
H34	0.128298	1.016764	0.000480	0.104*
C35	0.14022 (19)	0.93385 (17)	0.08904 (12)	0.0731 (6)
H35	0.084601	0.919424	0.089789	0.088*
C41	0.4012 (3)	1.07159 (18)	0.0513 (2)	0.1141 (12)
H41A	0.340842	1.120438	0.069477	0.171*
H41B	0.415551	1.065343	−0.004017	0.171*
H41C	0.456626	1.080006	0.063391	0.171*
C42	0.3207 (2)	0.48624 (15)	0.07724 (16)	0.0769 (6)
H42A	0.346186	0.444714	0.114036	0.115*
H42B	0.374792	0.484398	0.031580	0.115*
H42C	0.269447	0.473076	0.063018	0.115*
N3	0.19655 (12)	0.83109 (12)	0.27132 (9)	0.0601 (4)
C36	0.1396 (13)	0.8510 (19)	0.3493 (7)	0.054 (3)	0.57 (2)
C40	0.0396 (11)	0.8587 (15)	0.3744 (8)	0.072 (3)	0.57 (2)
H40	0.009405	0.847659	0.339235	0.087*	0.57 (2)
C39	−0.0178 (13)	0.8822 (17)	0.4503 (10)	0.084 (4)	0.57 (2)
H39	−0.085971	0.888941	0.467071	0.100*	0.57 (2)
C38	0.0325 (14)	0.8946 (17)	0.4982 (7)	0.091 (4)	0.57 (2)
H38	−0.002111	0.906415	0.550511	0.109*	0.57 (2)
N4	0.1265 (12)	0.8912 (12)	0.4762 (7)	0.107 (4)	0.57 (2)
C37	0.1816 (12)	0.8694 (12)	0.4033 (7)	0.084 (3)	0.57 (2)
H37	0.248561	0.866306	0.388318	0.101*	0.57 (2)
C36A	0.1322 (17)	0.855 (2)	0.3447 (10)	0.047 (3)	0.43 (2)
C37A	0.0333 (11)	0.8536 (17)	0.3654 (9)	0.055 (3)	0.43 (2)
H37A	0.007685	0.841030	0.327907	0.066*	0.43 (2)
N4A	−0.0234 (13)	0.8699 (18)	0.4387 (9)	0.073 (3)	0.43 (2)
C38A	0.0112 (15)	0.8852 (19)	0.4940 (10)	0.072 (3)	0.43 (2)
H38A	−0.032060	0.897735	0.544033	0.086*	0.43 (2)
C39A	0.1080 (16)	0.8837 (15)	0.4813 (9)	0.071 (3)	0.43 (2)
H39A	0.133258	0.891089	0.521289	0.085*	0.43 (2)
C40A	0.1650 (14)	0.8703 (13)	0.4052 (9)	0.063 (3)	0.43 (2)
H40A	0.230167	0.871283	0.393579	0.075*	0.43 (2)
O10	0.4006 (3)	0.3545 (3)	0.66304 (18)	0.1835 (19)	0.927 (3)
H10A	0.381772	0.366617	0.623160	0.275*	0.927 (3)
C86	0.3265 (3)	0.3825 (3)	0.7211 (2)	0.1127 (13)	0.927 (3)
H86A	0.265708	0.387530	0.708254	0.169*	0.927 (3)
H86B	0.322173	0.438001	0.735884	0.169*	0.927 (3)
H86C	0.334799	0.343374	0.763623	0.169*	0.927 (3)
O9	0.5502 (3)	0.2112 (3)	0.6408 (2)	0.248 (3)	0.927 (3)
H9	0.496918	0.252311	0.650218	0.372*	0.927 (3)
C85	0.5579 (4)	0.1672 (5)	0.5778 (4)	0.209 (4)	0.927 (3)
H85A	0.599446	0.184440	0.532174	0.314*	0.927 (3)
H85B	0.491928	0.179559	0.571032	0.314*	0.927 (3)
H85C	0.587940	0.106547	0.585531	0.314*	0.927 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C64	0.0489 (9)	0.0441 (9)	0.0434 (9)	−0.0150 (7)	−0.0098 (7)	−0.0009 (7)
C65	0.0563 (11)	0.0470 (10)	0.0459 (9)	−0.0143 (8)	−0.0123 (8)	−0.0008 (7)
C66	0.0654 (12)	0.0508 (11)	0.0482 (10)	−0.0171 (9)	−0.0090 (9)	0.0053 (8)
C67	0.0603 (12)	0.0522 (11)	0.0569 (11)	−0.0237 (9)	−0.0034 (9)	0.0022 (8)
C68	0.0531 (10)	0.0502 (10)	0.0542 (10)	−0.0212 (8)	−0.0088 (8)	−0.0032 (8)
C69	0.0452 (9)	0.0423 (9)	0.0446 (9)	−0.0147 (7)	−0.0074 (7)	−0.0040 (7)
C70	0.0488 (9)	0.0477 (9)	0.0443 (9)	−0.0209 (8)	−0.0111 (7)	−0.0032 (7)
C71	0.0490 (9)	0.0518 (10)	0.0397 (8)	−0.0229 (8)	−0.0119 (7)	0.0001 (7)
C72	0.0534 (10)	0.0493 (9)	0.0391 (8)	−0.0221 (8)	−0.0157 (7)	0.0007 (7)
C73	0.0579 (11)	0.0592 (11)	0.0576 (11)	−0.0258 (9)	−0.0202 (9)	−0.0057 (8)
C74	0.0727 (14)	0.0567 (12)	0.0695 (13)	−0.0272 (10)	−0.0202 (11)	−0.0134 (9)
C75	0.0628 (12)	0.0533 (11)	0.0639 (12)	−0.0149 (9)	−0.0159 (10)	−0.0116 (9)
C76	0.0529 (11)	0.0554 (11)	0.0513 (10)	−0.0185 (9)	−0.0154 (8)	−0.0033 (8)
C77	0.0520 (10)	0.0498 (10)	0.0416 (9)	−0.0204 (8)	−0.0153 (7)	−0.0001 (7)
N7	0.0528 (8)	0.0546 (8)	0.0400 (7)	−0.0263 (7)	−0.0089 (6)	−0.0039 (6)
C78	0.0434 (9)	0.0494 (9)	0.0412 (8)	−0.0139 (7)	−0.0142 (7)	−0.0005 (7)
C79	0.0895 (16)	0.0530 (11)	0.0506 (11)	−0.0250 (11)	−0.0184 (10)	0.0051 (9)
C80	0.1017 (18)	0.0828 (16)	0.0465 (11)	−0.0411 (14)	−0.0191 (11)	0.0123 (10)
C81	0.0873 (16)	0.1109 (19)	0.0417 (10)	−0.0549 (15)	−0.0124 (10)	−0.0071 (11)
N8	0.1224 (19)	0.1004 (15)	0.0554 (11)	−0.0683 (15)	−0.0002 (11)	−0.0226 (10)
C82	0.0988 (17)	0.0679 (13)	0.0518 (11)	−0.0460 (13)	−0.0037 (11)	−0.0086 (9)
C83	0.0603 (15)	0.0874 (19)	0.141 (3)	−0.0016 (13)	−0.0319 (16)	−0.0450 (18)
C84	0.0902 (17)	0.0949 (18)	0.0597 (13)	−0.0319 (14)	−0.0368 (12)	0.0209 (12)
S5	0.0480 (2)	0.0589 (3)	0.0517 (2)	−0.0191 (2)	−0.02117 (19)	0.00163 (19)
S6	0.0435 (2)	0.0713 (3)	0.0375 (2)	−0.0216 (2)	−0.01090 (17)	−0.00263 (18)
O5	0.0623 (9)	0.0635 (9)	0.0868 (11)	−0.0152 (7)	−0.0372 (8)	0.0104 (7)
O6	0.0597 (8)	0.0674 (8)	0.0379 (6)	−0.0242 (6)	−0.0140 (5)	−0.0052 (5)
C43	0.0511 (10)	0.0578 (10)	0.0355 (8)	−0.0198 (8)	−0.0137 (7)	−0.0023 (7)
C44	0.0583 (11)	0.0594 (11)	0.0489 (10)	−0.0181 (9)	−0.0213 (8)	0.0002 (8)
C45	0.0807 (15)	0.0607 (12)	0.0645 (13)	−0.0265 (11)	−0.0289 (11)	0.0101 (10)
C46	0.0831 (16)	0.0782 (15)	0.0735 (14)	−0.0437 (13)	−0.0238 (12)	0.0161 (12)
C47	0.0590 (12)	0.0808 (15)	0.0593 (12)	−0.0334 (11)	−0.0144 (9)	0.0056 (10)
C48	0.0492 (10)	0.0634 (11)	0.0348 (8)	−0.0197 (8)	−0.0098 (7)	−0.0028 (7)
C49	0.0402 (9)	0.0663 (11)	0.0352 (8)	−0.0156 (8)	−0.0055 (7)	−0.0058 (7)
C50	0.0459 (9)	0.0472 (9)	0.0444 (9)	−0.0133 (7)	−0.0139 (7)	−0.0035 (7)
C51	0.0427 (9)	0.0411 (9)	0.0420 (8)	−0.0098 (7)	−0.0129 (7)	0.0004 (6)
C52	0.0406 (8)	0.0436 (9)	0.0370 (8)	−0.0089 (7)	−0.0100 (7)	0.0007 (6)
C53	0.0475 (9)	0.0450 (9)	0.0391 (8)	−0.0115 (7)	−0.0129 (7)	0.0003 (7)
C54	0.0553 (11)	0.0641 (11)	0.0357 (8)	−0.0152 (9)	−0.0079 (8)	0.0010 (8)
C55	0.0459 (10)	0.0722 (13)	0.0469 (10)	−0.0190 (9)	−0.0054 (8)	0.0071 (9)
C56	0.0447 (9)	0.0563 (11)	0.0512 (10)	−0.0175 (8)	−0.0124 (8)	0.0039 (8)
C62	0.0939 (17)	0.0881 (16)	0.0422 (10)	−0.0439 (13)	−0.0157 (10)	−0.0085 (10)
C63	0.0762 (16)	0.0721 (16)	0.115 (2)	−0.0106 (13)	−0.0446 (16)	0.0199 (14)
N5	0.0456 (8)	0.0568 (9)	0.0408 (7)	−0.0108 (7)	−0.0098 (6)	−0.0109 (6)
C58	0.042 (2)	0.0719 (16)	0.0508 (15)	−0.0035 (12)	−0.0173 (12)	−0.0201 (12)
C59	0.064 (2)	0.0718 (18)	0.080 (2)	−0.0018 (14)	−0.0265 (16)	−0.0256 (14)
C60	0.072 (3)	0.095 (2)	0.113 (3)	0.0091 (17)	−0.040 (3)	−0.057 (2)
C61	0.055 (2)	0.142 (4)	0.092 (2)	0.013 (2)	−0.0263 (19)	−0.072 (2)
N6	0.0713 (17)	0.156 (3)	0.0582 (14)	−0.010 (2)	−0.0139 (12)	−0.0437 (17)
C57	0.063 (2)	0.106 (2)	0.0453 (13)	−0.012 (2)	−0.0112 (12)	−0.0220 (15)
C58A	0.033 (15)	0.057 (10)	0.055 (11)	0.004 (9)	−0.011 (10)	−0.034 (9)
C57A	0.032 (13)	0.052 (9)	0.058 (11)	0.002 (9)	−0.023 (9)	−0.041 (8)
N6A	0.039 (12)	0.069 (10)	0.071 (11)	0.000 (9)	−0.017 (9)	−0.054 (9)
C61A	0.048 (12)	0.089 (12)	0.070 (11)	−0.015 (10)	−0.019 (11)	−0.056 (11)
C60A	0.041 (12)	0.094 (12)	0.068 (11)	−0.014 (11)	−0.009 (10)	−0.049 (10)
C59A	0.046 (12)	0.078 (12)	0.058 (11)	−0.012 (11)	−0.014 (9)	−0.032 (9)
S1	0.0466 (2)	0.0613 (3)	0.0469 (2)	−0.0161 (2)	−0.01069 (18)	−0.00248 (19)
S2	0.0484 (2)	0.0488 (2)	0.0601 (3)	−0.00791 (19)	−0.0207 (2)	−0.00444 (19)
O1	0.0693 (9)	0.0505 (8)	0.0843 (10)	−0.0185 (7)	−0.0246 (8)	0.0015 (7)
O2	0.0588 (8)	0.0713 (9)	0.0488 (7)	−0.0191 (7)	−0.0164 (6)	−0.0093 (6)
C1	0.0487 (9)	0.0397 (9)	0.0430 (9)	−0.0109 (7)	−0.0098 (7)	0.0016 (7)
C2	0.0531 (10)	0.0441 (9)	0.0471 (9)	−0.0131 (8)	−0.0146 (8)	−0.0007 (7)
C3	0.0618 (12)	0.0588 (11)	0.0439 (9)	−0.0171 (9)	−0.0063 (8)	−0.0086 (8)
C4	0.0511 (11)	0.0661 (12)	0.0516 (11)	−0.0184 (9)	−0.0008 (8)	−0.0074 (9)
C5	0.0475 (10)	0.0553 (11)	0.0530 (10)	−0.0147 (8)	−0.0105 (8)	−0.0024 (8)
C6	0.0475 (9)	0.0378 (8)	0.0437 (9)	−0.0095 (7)	−0.0120 (7)	0.0021 (7)
C7	0.0457 (9)	0.0431 (9)	0.0438 (9)	−0.0060 (7)	−0.0135 (7)	0.0019 (7)
C8	0.0458 (9)	0.0561 (10)	0.0398 (9)	−0.0115 (8)	−0.0086 (7)	0.0016 (7)
C9	0.0473 (10)	0.0506 (10)	0.0376 (8)	−0.0051 (8)	−0.0102 (7)	−0.0021 (7)
C10	0.0472 (10)	0.0642 (13)	0.0578 (11)	−0.0049 (9)	−0.0134 (9)	−0.0003 (9)
C11	0.0576 (12)	0.0559 (12)	0.0712 (13)	0.0059 (10)	−0.0188 (10)	−0.0009 (10)
C12	0.0688 (13)	0.0466 (11)	0.0619 (12)	−0.0029 (9)	−0.0178 (10)	−0.0013 (9)
C13	0.0613 (12)	0.0492 (10)	0.0463 (10)	−0.0096 (9)	−0.0150 (8)	−0.0018 (7)
C14	0.0481 (10)	0.0465 (9)	0.0385 (8)	−0.0050 (7)	−0.0116 (7)	−0.0015 (7)
C20	0.103 (2)	0.0554 (13)	0.103 (2)	−0.0337 (13)	−0.0358 (16)	0.0050 (12)
C21	0.0793 (15)	0.0918 (17)	0.0563 (12)	−0.0260 (13)	−0.0215 (11)	−0.0189 (11)
N1	0.0497 (8)	0.0518 (8)	0.0410 (8)	−0.0100 (7)	−0.0116 (6)	0.0061 (6)
C15	0.053 (4)	0.052 (4)	0.045 (2)	−0.024 (3)	−0.013 (2)	0.013 (2)
C16	0.077 (3)	0.060 (4)	0.056 (3)	−0.007 (3)	−0.025 (2)	0.005 (2)
C17	0.084 (3)	0.083 (4)	0.055 (3)	−0.026 (3)	−0.034 (3)	0.021 (3)
C18	0.093 (4)	0.099 (5)	0.045 (2)	−0.033 (4)	−0.019 (2)	0.009 (3)
N2	0.086 (3)	0.100 (5)	0.044 (2)	−0.025 (3)	−0.0117 (18)	0.004 (3)
C19	0.073 (4)	0.070 (4)	0.041 (3)	−0.020 (3)	−0.011 (2)	0.006 (2)
C15A	0.059 (5)	0.062 (6)	0.038 (3)	−0.032 (4)	−0.010 (3)	0.011 (3)
C16A	0.078 (6)	0.093 (9)	0.049 (4)	−0.012 (5)	−0.013 (4)	0.009 (4)
C17A	0.124 (8)	0.114 (9)	0.038 (4)	−0.023 (7)	−0.006 (4)	−0.002 (5)
C18A	0.123 (7)	0.132 (11)	0.044 (4)	−0.037 (7)	−0.034 (4)	0.020 (5)
N2A	0.121 (6)	0.131 (9)	0.061 (4)	−0.014 (6)	−0.033 (4)	0.028 (5)
C19A	0.098 (7)	0.083 (8)	0.044 (4)	0.001 (5)	−0.021 (4)	0.013 (4)
S7	0.0505 (2)	0.0523 (2)	0.0588 (3)	−0.0216 (2)	−0.0212 (2)	0.00005 (19)
S8	0.0537 (3)	0.0613 (3)	0.0527 (2)	−0.0277 (2)	−0.0224 (2)	0.0102 (2)
O7	0.0694 (9)	0.0700 (9)	0.0513 (7)	−0.0276 (7)	−0.0264 (7)	0.0114 (6)
O8	0.0502 (8)	0.0632 (9)	0.0912 (11)	−0.0108 (7)	−0.0215 (7)	−0.0182 (7)
S3	0.0506 (3)	0.0678 (3)	0.0560 (3)	−0.0145 (2)	−0.0222 (2)	0.0014 (2)
S4	0.0629 (3)	0.0503 (3)	0.0648 (3)	−0.0161 (2)	−0.0217 (2)	−0.0009 (2)
O3	0.0693 (9)	0.0560 (8)	0.0716 (9)	−0.0203 (7)	−0.0305 (7)	0.0013 (6)
O4	0.0865 (12)	0.0570 (9)	0.0919 (12)	−0.0263 (8)	−0.0156 (9)	0.0137 (8)
C22	0.0485 (10)	0.0514 (10)	0.0393 (8)	−0.0149 (8)	−0.0146 (7)	0.0101 (7)
C23	0.0601 (11)	0.0518 (10)	0.0513 (10)	−0.0219 (9)	−0.0214 (9)	0.0121 (8)
C24	0.0634 (12)	0.0459 (10)	0.0726 (13)	−0.0112 (9)	−0.0246 (10)	0.0051 (9)
C25	0.0532 (11)	0.0534 (12)	0.0811 (14)	−0.0095 (9)	−0.0259 (10)	0.0085 (10)
C26	0.0543 (11)	0.0543 (11)	0.0610 (11)	−0.0169 (9)	−0.0234 (9)	0.0078 (9)
C27	0.0499 (10)	0.0515 (10)	0.0407 (9)	−0.0157 (8)	−0.0153 (7)	0.0108 (7)
C28	0.0533 (10)	0.0607 (11)	0.0408 (9)	−0.0140 (9)	−0.0172 (8)	0.0013 (8)
C29	0.0475 (10)	0.0679 (12)	0.0396 (9)	−0.0079 (9)	−0.0131 (8)	−0.0012 (8)
C30	0.0548 (11)	0.0594 (11)	0.0393 (9)	−0.0041 (9)	−0.0098 (8)	−0.0044 (8)
C31	0.0602 (12)	0.0460 (10)	0.0462 (10)	−0.0042 (8)	−0.0089 (8)	−0.0049 (7)
C32	0.0719 (14)	0.0510 (11)	0.0596 (12)	−0.0075 (10)	−0.0063 (10)	0.0003 (9)
C33	0.0846 (18)	0.0744 (15)	0.0615 (14)	−0.0108 (13)	−0.0078 (12)	0.0161 (11)
C34	0.0872 (18)	0.1011 (19)	0.0510 (12)	−0.0096 (15)	−0.0214 (12)	0.0183 (12)
C35	0.0685 (14)	0.0935 (16)	0.0468 (11)	−0.0149 (12)	−0.0196 (10)	0.0086 (11)
C41	0.126 (3)	0.0622 (16)	0.142 (3)	−0.0353 (17)	−0.021 (2)	0.0258 (17)
C42	0.0884 (17)	0.0643 (14)	0.0861 (16)	−0.0225 (12)	−0.0388 (14)	−0.0065 (11)
N3	0.0517 (9)	0.0833 (12)	0.0368 (8)	−0.0123 (8)	−0.0126 (7)	−0.0033 (7)
C36	0.062 (5)	0.048 (6)	0.036 (4)	−0.002 (4)	−0.009 (4)	−0.003 (4)
C40	0.073 (5)	0.080 (5)	0.054 (5)	−0.009 (4)	−0.025 (4)	0.000 (4)
C39	0.077 (5)	0.092 (7)	0.047 (5)	0.006 (4)	−0.008 (4)	−0.008 (4)
C38	0.104 (9)	0.100 (8)	0.042 (4)	−0.003 (7)	−0.017 (4)	−0.014 (4)
N4	0.105 (6)	0.138 (8)	0.058 (4)	−0.012 (5)	−0.020 (4)	−0.034 (5)
C37	0.085 (6)	0.110 (7)	0.054 (4)	−0.022 (4)	−0.018 (3)	−0.031 (4)
C36A	0.055 (5)	0.042 (6)	0.039 (5)	−0.009 (5)	−0.016 (4)	0.006 (4)
C37A	0.042 (4)	0.074 (6)	0.032 (4)	−0.005 (4)	−0.004 (3)	0.003 (4)
N4A	0.064 (4)	0.091 (8)	0.038 (5)	−0.007 (4)	−0.002 (3)	−0.005 (4)
C38A	0.070 (6)	0.080 (6)	0.046 (6)	−0.016 (5)	0.001 (5)	−0.006 (5)
C39A	0.080 (7)	0.092 (6)	0.043 (4)	−0.037 (6)	−0.005 (4)	−0.013 (4)
C40A	0.066 (5)	0.070 (6)	0.054 (6)	−0.028 (4)	−0.012 (3)	−0.005 (4)
O10	0.134 (3)	0.243 (4)	0.0893 (19)	0.035 (3)	−0.0257 (18)	−0.024 (2)
C86	0.088 (2)	0.109 (3)	0.118 (3)	−0.028 (2)	−0.012 (2)	0.034 (2)
O9	0.181 (3)	0.314 (5)	0.191 (4)	0.089 (3)	−0.140 (3)	−0.158 (4)
C85	0.130 (4)	0.292 (8)	0.185 (5)	0.012 (4)	−0.078 (4)	−0.140 (6)

Geometric parameters (Å, º)

C64—C69	1.389 (3)	C3—C4	1.387 (3)
C64—C65	1.411 (3)	C3—H3	0.9300
C64—S8	1.7585 (18)	C4—C5	1.373 (3)
C65—O7	1.369 (2)	C4—H4	0.9300
C65—C66	1.378 (3)	C5—C6	1.396 (3)
C66—C67	1.382 (3)	C5—H5	0.9300
C66—H66	0.9300	C6—C7	1.510 (2)
C67—C68	1.373 (3)	C7—N1	1.448 (2)
C67—H67	0.9300	C7—H7	0.9800
C68—C69	1.400 (3)	C8—N1	1.456 (2)
C68—H68	0.9300	C8—C9	1.518 (3)
C69—C70	1.515 (2)	C8—H8	0.9800
C70—N7	1.440 (2)	C9—C14	1.389 (3)
C70—S7	1.8522 (19)	C9—C10	1.399 (3)
C70—H70	0.9800	C10—C11	1.380 (3)
C71—N7	1.446 (2)	C10—H10	0.9300
C71—C72	1.511 (3)	C11—C12	1.380 (3)
C71—S8	1.8437 (17)	C11—H11	0.9300
C71—H71	0.9800	C12—C13	1.374 (3)
C72—C77	1.389 (3)	C12—H12	0.9300
C72—C73	1.403 (3)	C13—C14	1.407 (3)
C73—C74	1.373 (3)	C20—H20A	0.9600
C73—H73	0.9300	C20—H20B	0.9600
C74—C75	1.388 (3)	C20—H20C	0.9600
C74—H74	0.9300	C21—H21A	0.9600
C75—C76	1.378 (3)	C21—H21B	0.9600
C75—H75	0.9300	C21—H21C	0.9600
C76—O8	1.368 (2)	N1—C15A	1.418 (12)
C76—C77	1.405 (3)	N1—C15	1.446 (10)
C77—S7	1.7665 (18)	C15—C16	1.379 (10)
N7—C78	1.409 (2)	C15—C19	1.391 (10)
C78—C79	1.377 (3)	C16—C17	1.382 (9)
C78—C82	1.383 (3)	C16—H16	0.9300
C79—C80	1.383 (3)	C17—C18	1.370 (10)
C79—H79	0.9300	C17—H17	0.9300
C80—C81	1.351 (3)	C18—N2	1.333 (9)
C80—H80	0.9300	C18—H18	0.9300
C81—N8	1.321 (3)	N2—C19	1.341 (9)
C81—H81	0.9300	C19—H19	0.9300
N8—C82	1.334 (3)	C15A—C16A	1.368 (13)
C82—H82	0.9300	C15A—C19A	1.374 (13)
C83—O8	1.418 (3)	C16A—C17A	1.378 (13)
C83—H83A	0.9600	C16A—H16A	0.9300
C83—H83B	0.9600	C17A—C18A	1.374 (12)
C83—H83C	0.9600	C17A—H17A	0.9300
C84—O7	1.419 (2)	C18A—N2A	1.310 (11)
C84—H84A	0.9600	C18A—H18A	0.9300
C84—H84B	0.9600	N2A—C19A	1.329 (11)
C84—H84C	0.9600	C19A—H19A	0.9300
S5—C43	1.7641 (19)	S3—C22	1.7660 (18)
S5—C50	1.8598 (18)	S3—C29	1.846 (2)
S6—C52	1.7603 (17)	S4—C31	1.764 (2)
S6—C49	1.8360 (17)	S4—C28	1.838 (2)
O5—C44	1.364 (2)	O3—C23	1.370 (2)
O5—C63	1.423 (3)	O3—C42	1.421 (3)
O6—C53	1.368 (2)	O4—C32	1.369 (3)
O6—C62	1.426 (2)	O4—C41	1.433 (3)
C43—C48	1.393 (3)	C22—C27	1.393 (3)
C43—C44	1.403 (3)	C22—C23	1.409 (3)
C44—C45	1.382 (3)	C23—C24	1.375 (3)
C45—C46	1.382 (3)	C24—C25	1.386 (3)
C45—H45	0.9300	C24—H24	0.9300
C46—C47	1.370 (3)	C25—C26	1.370 (3)
C46—H46	0.9300	C25—H25	0.9300
C47—C48	1.396 (3)	C26—C27	1.395 (3)
C47—H47	0.9300	C26—H26	0.9300
C48—C49	1.514 (3)	C27—C28	1.508 (3)
C49—N5	1.447 (2)	C28—N3	1.437 (3)
C49—H49	0.9800	C28—H28	0.9800
C50—N5	1.444 (2)	C29—N3	1.433 (2)
C50—C51	1.505 (2)	C29—C30	1.515 (3)
C50—H50	0.9800	C29—H29	0.9800
C51—C52	1.392 (2)	C30—C31	1.385 (3)
C51—C56	1.397 (3)	C30—C35	1.401 (3)
C52—C53	1.404 (2)	C31—C32	1.407 (3)
C53—C54	1.384 (3)	C32—C33	1.380 (4)
C54—C55	1.383 (3)	C33—C34	1.372 (4)
C54—H54	0.9300	C33—H33	0.9300
C55—C56	1.373 (3)	C34—C35	1.378 (4)
C55—H55	0.9300	C34—H34	0.9300
C56—H56	0.9300	C35—H35	0.9300
C62—H62A	0.9600	C41—H41A	0.9600
C62—H62B	0.9600	C41—H41B	0.9600
C62—H62C	0.9600	C41—H41C	0.9600
C63—H63A	0.9600	C42—H42A	0.9600
C63—H63B	0.9600	C42—H42B	0.9600
C63—H63C	0.9600	C42—H42C	0.9600
N5—C58	1.423 (4)	N3—C36A	1.380 (14)
N5—C58A	1.47 (4)	N3—C36	1.408 (10)
C58—C59	1.367 (4)	C36—C40	1.375 (11)
C58—C57	1.387 (5)	C36—C37	1.394 (11)
C59—C60	1.371 (5)	C40—C39	1.386 (11)
C59—H59	0.9300	C40—H40	0.9300
C60—C61	1.362 (6)	C39—C38	1.355 (11)
C60—H60	0.9300	C39—H39	0.9300
C61—N6	1.332 (6)	C38—N4	1.309 (10)
C61—H61	0.9300	C38—H38	0.9300
N6—C57	1.342 (4)	N4—C37	1.329 (10)
C57—H57	0.9300	C37—H37	0.9300
C58A—C59A	1.370 (16)	C36A—C40A	1.378 (13)
C58A—C57A	1.393 (16)	C36A—C37A	1.409 (13)
C57A—N6A	1.328 (14)	C37A—N4A	1.332 (11)
C57A—H57A	0.9300	C37A—H37A	0.9300
N6A—C61A	1.318 (15)	N4A—C38A	1.316 (11)
C61A—C60A	1.367 (15)	C38A—C39A	1.371 (12)
C61A—H61A	0.9300	C38A—H38A	0.9300
C60A—C59A	1.382 (15)	C39A—C40A	1.372 (12)
C60A—H60A	0.9300	C39A—H39A	0.9300
C59A—H59A	0.9300	C40A—H40A	0.9300
S1—C1	1.7620 (18)	O10—C86	1.252 (4)
S1—C8	1.8372 (19)	O10—H10A	0.8200
S2—C14	1.7629 (18)	C86—H86A	0.9600
S2—C7	1.8447 (19)	C86—H86B	0.9600
O1—C13	1.359 (3)	C86—H86C	0.9600
O1—C20	1.427 (3)	O9—C85	1.358 (5)
O2—C2	1.368 (2)	O9—H9	0.8200
O2—C21	1.431 (2)	C85—H85A	0.9600
C1—C6	1.389 (3)	C85—H85B	0.9600
C1—C2	1.406 (2)	C85—H85C	0.9600
C2—C3	1.379 (3)
C69—C64—C65	119.44 (16)	C1—C6—C7	123.73 (16)
C69—C64—S8	124.90 (13)	C5—C6—C7	117.00 (16)
C65—C64—S8	115.65 (14)	N1—C7—C6	114.21 (15)
O7—C65—C66	124.99 (17)	N1—C7—S2	111.21 (12)
O7—C65—C64	114.07 (16)	C6—C7—S2	110.75 (12)
C66—C65—C64	120.94 (18)	N1—C7—H7	106.7
C65—C66—C67	119.02 (18)	C6—C7—H7	106.7
C65—C66—H66	120.5	S2—C7—H7	106.7
C67—C66—H66	120.5	N1—C8—C9	115.38 (16)
C68—C67—C66	120.92 (18)	N1—C8—S1	108.97 (12)
C68—C67—H67	119.5	C9—C8—S1	112.20 (12)
C66—C67—H67	119.5	N1—C8—H8	106.6
C67—C68—C69	120.86 (19)	C9—C8—H8	106.6
C67—C68—H68	119.6	S1—C8—H8	106.6
C69—C68—H68	119.6	C14—C9—C10	118.49 (18)
C64—C69—C68	118.76 (16)	C14—C9—C8	122.93 (15)
C64—C69—C70	123.33 (15)	C10—C9—C8	118.54 (18)
C68—C69—C70	117.77 (16)	C11—C10—C9	120.6 (2)
N7—C70—C69	112.25 (14)	C11—C10—H10	119.7
N7—C70—S7	111.65 (12)	C9—C10—H10	119.7
C69—C70—S7	112.77 (12)	C12—C11—C10	120.92 (19)
N7—C70—H70	106.6	C12—C11—H11	119.5
C69—C70—H70	106.6	C10—C11—H11	119.5
S7—C70—H70	106.6	C13—C12—C11	119.5 (2)
N7—C71—C72	116.08 (15)	C13—C12—H12	120.3
N7—C71—S8	108.84 (12)	C11—C12—H12	120.3
C72—C71—S8	110.52 (11)	O1—C13—C12	125.39 (19)
N7—C71—H71	107.0	O1—C13—C14	114.26 (16)
C72—C71—H71	107.0	C12—C13—C14	120.3 (2)
S8—C71—H71	107.0	C9—C14—C13	120.21 (16)
C77—C72—C73	119.49 (17)	C9—C14—S2	124.76 (14)
C77—C72—C71	123.25 (15)	C13—C14—S2	115.02 (15)
C73—C72—C71	117.25 (16)	O1—C20—H20A	109.5
C74—C73—C72	120.41 (19)	O1—C20—H20B	109.5
C74—C73—H73	119.8	H20A—C20—H20B	109.5
C72—C73—H73	119.8	O1—C20—H20C	109.5
C73—C74—C75	120.60 (19)	H20A—C20—H20C	109.5
C73—C74—H74	119.7	H20B—C20—H20C	109.5
C75—C74—H74	119.7	O2—C21—H21A	109.5
C76—C75—C74	119.40 (19)	O2—C21—H21B	109.5
C76—C75—H75	120.3	H21A—C21—H21B	109.5
C74—C75—H75	120.3	O2—C21—H21C	109.5
O8—C76—C75	124.57 (18)	H21A—C21—H21C	109.5
O8—C76—C77	114.45 (16)	H21B—C21—H21C	109.5
C75—C76—C77	120.98 (18)	C15A—N1—C7	120.9 (7)
C72—C77—C76	119.02 (16)	C15—N1—C7	109.6 (5)
C72—C77—S7	124.62 (14)	C15A—N1—C8	116.3 (7)
C76—C77—S7	116.36 (14)	C15—N1—C8	117.4 (5)
C78—N7—C70	119.21 (14)	C7—N1—C8	112.19 (13)
C78—N7—C71	121.27 (14)	C16—C15—C19	115.3 (8)
C70—N7—C71	113.27 (14)	C16—C15—N1	121.8 (9)
C79—C78—C82	116.45 (17)	C19—C15—N1	122.8 (8)
C79—C78—N7	123.73 (17)	C15—C16—C17	120.8 (8)
C82—C78—N7	119.70 (16)	C15—C16—H16	119.6
C78—C79—C80	119.0 (2)	C17—C16—H16	119.6
C78—C79—H79	120.5	C18—C17—C16	118.8 (7)
C80—C79—H79	120.5	C18—C17—H17	120.6
C81—C80—C79	119.9 (2)	C16—C17—H17	120.6
C81—C80—H80	120.0	N2—C18—C17	122.9 (6)
C79—C80—H80	120.0	N2—C18—H18	118.5
N8—C81—C80	122.7 (2)	C17—C18—H18	118.5
N8—C81—H81	118.6	C18—N2—C19	116.8 (8)
C80—C81—H81	118.6	N2—C19—C15	125.4 (10)
C81—N8—C82	117.3 (2)	N2—C19—H19	117.3
N8—C82—C78	124.6 (2)	C15—C19—H19	117.3
N8—C82—H82	117.7	C16A—C15A—C19A	119.2 (11)
C78—C82—H82	117.7	C16A—C15A—N1	123.1 (12)
O8—C83—H83A	109.5	C19A—C15A—N1	117.3 (12)
O8—C83—H83B	109.5	C15A—C16A—C17A	118.7 (13)
H83A—C83—H83B	109.5	C15A—C16A—H16A	120.6
O8—C83—H83C	109.5	C17A—C16A—H16A	120.6
H83A—C83—H83C	109.5	C18A—C17A—C16A	117.5 (11)
H83B—C83—H83C	109.5	C18A—C17A—H17A	121.3
O7—C84—H84A	109.5	C16A—C17A—H17A	121.3
O7—C84—H84B	109.5	N2A—C18A—C17A	124.7 (8)
H84A—C84—H84B	109.5	N2A—C18A—H18A	117.6
O7—C84—H84C	109.5	C17A—C18A—H18A	117.6
H84A—C84—H84C	109.5	C18A—N2A—C19A	117.2 (9)
H84B—C84—H84C	109.5	N2A—C19A—C15A	122.7 (11)
C43—S5—C50	98.21 (8)	N2A—C19A—H19A	118.7
C52—S6—C49	98.56 (8)	C15A—C19A—H19A	118.7
C44—O5—C63	118.35 (18)	C77—S7—C70	97.69 (8)
C53—O6—C62	117.70 (15)	C64—S8—C71	98.01 (8)
C48—C43—C44	119.49 (17)	C65—O7—C84	118.59 (17)
C48—C43—S5	124.48 (15)	C76—O8—C83	117.60 (18)
C44—C43—S5	116.00 (14)	C22—S3—C29	97.93 (9)
O5—C44—C45	124.65 (19)	C31—S4—C28	97.56 (9)
O5—C44—C43	114.78 (17)	C23—O3—C42	117.01 (17)
C45—C44—C43	120.56 (19)	C32—O4—C41	117.9 (2)
C44—C45—C46	119.3 (2)	C27—C22—C23	119.36 (17)
C44—C45—H45	120.4	C27—C22—S3	124.14 (14)
C46—C45—H45	120.4	C23—C22—S3	116.50 (14)
C47—C46—C45	120.9 (2)	O3—C23—C24	124.70 (19)
C47—C46—H46	119.5	O3—C23—C22	114.55 (17)
C45—C46—H46	119.5	C24—C23—C22	120.75 (18)
C46—C47—C48	120.6 (2)	C23—C24—C25	119.3 (2)
C46—C47—H47	119.7	C23—C24—H24	120.4
C48—C47—H47	119.7	C25—C24—H24	120.4
C43—C48—C47	119.09 (18)	C26—C25—C24	120.72 (19)
C43—C48—C49	123.08 (17)	C26—C25—H25	119.6
C47—C48—C49	117.83 (17)	C24—C25—H25	119.6
N5—C49—C48	116.41 (15)	C25—C26—C27	120.94 (19)
N5—C49—S6	109.24 (12)	C25—C26—H26	119.5
C48—C49—S6	110.28 (12)	C27—C26—H26	119.5
N5—C49—H49	106.8	C22—C27—C26	118.90 (18)
C48—C49—H49	106.8	C22—C27—C28	124.00 (16)
S6—C49—H49	106.8	C26—C27—C28	117.04 (17)
N5—C50—C51	113.47 (14)	N3—C28—C27	113.38 (16)
N5—C50—S5	112.61 (12)	N3—C28—S4	111.30 (14)
C51—C50—S5	109.57 (12)	C27—C28—S4	111.75 (13)
N5—C50—H50	106.9	N3—C28—H28	106.6
C51—C50—H50	106.9	C27—C28—H28	106.6
S5—C50—H50	106.9	S4—C28—H28	106.6
C52—C51—C56	119.53 (16)	N3—C29—C30	112.91 (17)
C52—C51—C50	123.08 (15)	N3—C29—S3	110.34 (14)
C56—C51—C50	117.39 (16)	C30—C29—S3	113.90 (13)
C51—C52—C53	119.08 (15)	N3—C29—H29	106.4
C51—C52—S6	124.42 (13)	C30—C29—H29	106.4
C53—C52—S6	116.47 (13)	S3—C29—H29	106.4
O6—C53—C54	124.39 (16)	C31—C30—C35	119.1 (2)
O6—C53—C52	114.72 (15)	C31—C30—C29	123.33 (17)
C54—C53—C52	120.89 (17)	C35—C30—C29	117.2 (2)
C55—C54—C53	119.16 (17)	C30—C31—C32	119.27 (19)
C55—C54—H54	120.4	C30—C31—S4	125.35 (15)
C53—C54—H54	120.4	C32—C31—S4	115.31 (18)
C56—C55—C54	120.92 (17)	O4—C32—C33	124.7 (2)
C56—C55—H55	119.5	O4—C32—C31	114.4 (2)
C54—C55—H55	119.5	C33—C32—C31	121.0 (2)
C55—C56—C51	120.42 (18)	C34—C33—C32	119.1 (2)
C55—C56—H56	119.8	C34—C33—H33	120.4
C51—C56—H56	119.8	C32—C33—H33	120.4
O6—C62—H62A	109.5	C33—C34—C35	121.1 (2)
O6—C62—H62B	109.5	C33—C34—H34	119.5
H62A—C62—H62B	109.5	C35—C34—H34	119.5
O6—C62—H62C	109.5	C34—C35—C30	120.4 (3)
H62A—C62—H62C	109.5	C34—C35—H35	119.8
H62B—C62—H62C	109.5	C30—C35—H35	119.8
O5—C63—H63A	109.5	O4—C41—H41A	109.5
O5—C63—H63B	109.5	O4—C41—H41B	109.5
H63A—C63—H63B	109.5	H41A—C41—H41B	109.5
O5—C63—H63C	109.5	O4—C41—H41C	109.5
H63A—C63—H63C	109.5	H41A—C41—H41C	109.5
H63B—C63—H63C	109.5	H41B—C41—H41C	109.5
C58—N5—C50	116.8 (2)	O3—C42—H42A	109.5
C58—N5—C49	117.03 (19)	O3—C42—H42B	109.5
C50—N5—C49	113.08 (14)	H42A—C42—H42B	109.5
C50—N5—C58A	105 (2)	O3—C42—H42C	109.5
C49—N5—C58A	127.3 (13)	H42A—C42—H42C	109.5
C59—C58—C57	117.7 (3)	H42B—C42—H42C	109.5
C59—C58—N5	119.8 (3)	C36A—N3—C29	119.6 (11)
C57—C58—N5	122.5 (3)	C36—N3—C29	125.4 (8)
C58—C59—C60	120.1 (4)	C36A—N3—C28	126.4 (10)
C58—C59—H59	119.9	C36—N3—C28	120.6 (8)
C60—C59—H59	119.9	C29—N3—C28	114.00 (15)
C61—C60—C59	118.4 (4)	C40—C36—C37	117.2 (9)
C61—C60—H60	120.8	C40—C36—N3	122.1 (11)
C59—C60—H60	120.8	C37—C36—N3	120.6 (11)
N6—C61—C60	123.6 (3)	C36—C40—C39	122.2 (11)
N6—C61—H61	118.2	C36—C40—H40	118.9
C60—C61—H61	118.2	C39—C40—H40	118.9
C61—N6—C57	117.3 (3)	C38—C39—C40	115.2 (12)
N6—C57—C58	122.9 (4)	C38—C39—H39	122.4
N6—C57—H57	118.6	C40—C39—H39	122.4
C58—C57—H57	118.6	N4—C38—C39	124.6 (10)
C59A—C58A—C57A	119 (2)	N4—C38—H38	117.7
C59A—C58A—N5	118 (3)	C39—C38—H38	117.7
C57A—C58A—N5	115 (3)	C38—N4—C37	120.3 (10)
N6A—C57A—C58A	119.9 (19)	N4—C37—C36	120.4 (11)
N6A—C57A—H57A	120.0	N4—C37—H37	119.8
C58A—C57A—H57A	120.0	C36—C37—H37	119.8
C61A—N6A—C57A	117.5 (18)	C40A—C36A—N3	122.1 (14)
N6A—C61A—C60A	126.9 (19)	C40A—C36A—C37A	115.5 (11)
N6A—C61A—H61A	116.5	N3—C36A—C37A	121.7 (13)
C60A—C61A—H61A	116.5	N4A—C37A—C36A	120.0 (13)
C61A—C60A—C59A	114.7 (18)	N4A—C37A—H37A	120.0
C61A—C60A—H60A	122.6	C36A—C37A—H37A	120.0
C59A—C60A—H60A	122.6	C38A—N4A—C37A	121.8 (12)
C58A—C59A—C60A	120 (2)	N4A—C38A—C39A	123.0 (11)
C58A—C59A—H59A	120.1	N4A—C38A—H38A	118.5
C60A—C59A—H59A	120.1	C39A—C38A—H38A	118.5
C1—S1—C8	98.63 (9)	C38A—C39A—C40A	114.9 (13)
C14—S2—C7	98.13 (8)	C38A—C39A—H39A	122.6
C13—O1—C20	118.18 (18)	C40A—C39A—H39A	122.6
C2—O2—C21	117.41 (16)	C39A—C40A—C36A	124.6 (13)
C6—C1—C2	119.31 (16)	C39A—C40A—H40A	117.7
C6—C1—S1	123.64 (13)	C36A—C40A—H40A	117.7
C2—C1—S1	117.05 (14)	C86—O10—H10A	109.5
O2—C2—C3	124.56 (17)	O10—C86—H86A	109.5
O2—C2—C1	114.53 (16)	O10—C86—H86B	109.5
C3—C2—C1	120.90 (18)	H86A—C86—H86B	109.5
C2—C3—C4	119.04 (18)	O10—C86—H86C	109.5
C2—C3—H3	120.5	H86A—C86—H86C	109.5
C4—C3—H3	120.5	H86B—C86—H86C	109.5
C5—C4—C3	120.83 (18)	C85—O9—H9	109.5
C5—C4—H4	119.6	O9—C85—H85A	109.5
C3—C4—H4	119.6	O9—C85—H85B	109.5
C4—C5—C6	120.59 (18)	H85A—C85—H85B	109.5
C4—C5—H5	119.7	O9—C85—H85C	109.5
C6—C5—H5	119.7	H85A—C85—H85C	109.5
C1—C6—C5	119.25 (16)	H85B—C85—H85C	109.5
C69—C64—C65—O7	178.62 (16)	C1—C6—C7—S2	113.15 (16)
S8—C64—C65—O7	−0.5 (2)	C5—C6—C7—S2	−68.27 (18)
C69—C64—C65—C66	−0.9 (3)	C14—S2—C7—N1	47.09 (13)
S8—C64—C65—C66	179.98 (15)	C14—S2—C7—C6	−81.03 (13)
O7—C65—C66—C67	179.49 (18)	C1—S1—C8—N1	48.42 (13)
C64—C65—C66—C67	−1.0 (3)	C1—S1—C8—C9	−80.63 (14)
C65—C66—C67—C68	1.3 (3)	N1—C8—C9—C14	−14.3 (2)
C66—C67—C68—C69	0.4 (3)	S1—C8—C9—C14	111.27 (17)
C65—C64—C69—C68	2.6 (3)	N1—C8—C9—C10	163.28 (16)
S8—C64—C69—C68	−178.43 (14)	S1—C8—C9—C10	−71.11 (19)
C65—C64—C69—C70	−172.93 (17)	C14—C9—C10—C11	0.8 (3)
S8—C64—C69—C70	6.1 (3)	C8—C9—C10—C11	−176.96 (18)
C67—C68—C69—C64	−2.3 (3)	C9—C10—C11—C12	−0.2 (3)
C67—C68—C69—C70	173.41 (17)	C10—C11—C12—C13	−0.5 (3)
C64—C69—C70—N7	14.1 (2)	C20—O1—C13—C12	8.7 (3)
C68—C69—C70—N7	−161.45 (16)	C20—O1—C13—C14	−171.62 (19)
C64—C69—C70—S7	−113.07 (17)	C11—C12—C13—O1	−179.8 (2)
C68—C69—C70—S7	71.39 (18)	C11—C12—C13—C14	0.6 (3)
N7—C71—C72—C77	10.7 (2)	C10—C9—C14—C13	−0.7 (3)
S8—C71—C72—C77	−113.83 (16)	C8—C9—C14—C13	176.95 (16)
N7—C71—C72—C73	−168.39 (15)	C10—C9—C14—S2	−179.75 (14)
S8—C71—C72—C73	67.06 (18)	C8—C9—C14—S2	−2.1 (2)
C77—C72—C73—C74	−1.1 (3)	O1—C13—C14—C9	−179.68 (16)
C71—C72—C73—C74	178.08 (18)	C12—C13—C14—C9	0.0 (3)
C72—C73—C74—C75	−1.6 (3)	O1—C13—C14—S2	−0.5 (2)
C73—C74—C75—C76	1.8 (3)	C12—C13—C14—S2	179.16 (15)
C74—C75—C76—O8	179.9 (2)	C7—S2—C14—C9	−12.75 (16)
C74—C75—C76—C77	0.7 (3)	C7—S2—C14—C13	168.13 (14)
C73—C72—C77—C76	3.4 (3)	C6—C7—N1—C15A	−161.9 (8)
C71—C72—C77—C76	−175.67 (16)	S2—C7—N1—C15A	71.8 (8)
C73—C72—C77—S7	−177.04 (14)	C6—C7—N1—C15	−172.9 (5)
C71—C72—C77—S7	3.9 (2)	S2—C7—N1—C15	60.9 (5)
O8—C76—C77—C72	177.42 (16)	C6—C7—N1—C8	54.79 (19)
C75—C76—C77—C72	−3.3 (3)	S2—C7—N1—C8	−71.44 (16)
O8—C76—C77—S7	−2.2 (2)	C9—C8—N1—C15A	−92.1 (7)
C75—C76—C77—S7	177.16 (16)	S1—C8—N1—C15A	140.6 (7)
C69—C70—N7—C78	149.67 (15)	C9—C8—N1—C15	−75.4 (5)
S7—C70—N7—C78	−82.57 (17)	S1—C8—N1—C15	157.3 (5)
C69—C70—N7—C71	−57.75 (19)	C9—C8—N1—C7	52.9 (2)
S7—C70—N7—C71	70.01 (16)	S1—C8—N1—C7	−74.32 (16)
C72—C71—N7—C78	102.29 (18)	C7—N1—C15—C16	60.9 (9)
S8—C71—N7—C78	−132.31 (14)	C8—N1—C15—C16	−169.6 (6)
C72—C71—N7—C70	−49.7 (2)	C7—N1—C15—C19	−123.9 (8)
S8—C71—N7—C70	75.75 (16)	C8—N1—C15—C19	5.7 (11)
C70—N7—C78—C79	131.6 (2)	C19—C15—C16—C17	−0.6 (11)
C71—N7—C78—C79	−18.8 (3)	N1—C15—C16—C17	175.0 (8)
C70—N7—C78—C82	−52.7 (3)	C15—C16—C17—C18	0.6 (10)
C71—N7—C78—C82	157.02 (19)	C16—C17—C18—N2	0.1 (10)
C82—C78—C79—C80	−1.0 (3)	C17—C18—N2—C19	−0.8 (11)
N7—C78—C79—C80	174.9 (2)	C18—N2—C19—C15	0.8 (15)
C78—C79—C80—C81	1.4 (4)	C16—C15—C19—N2	−0.2 (15)
C79—C80—C81—N8	−0.5 (4)	N1—C15—C19—N2	−175.7 (10)
C80—C81—N8—C82	−0.8 (4)	C7—N1—C15A—C16A	−118.8 (10)
C81—N8—C82—C78	1.2 (4)	C8—N1—C15A—C16A	23.1 (13)
C79—C78—C82—N8	−0.3 (4)	C7—N1—C15A—C19A	54.3 (12)
N7—C78—C82—N8	−176.4 (2)	C8—N1—C15A—C19A	−163.9 (9)
C50—S5—C43—C48	−16.77 (16)	C19A—C15A—C16A—C17A	1.2 (14)
C50—S5—C43—C44	165.55 (14)	N1—C15A—C16A—C17A	174.2 (12)
C63—O5—C44—C45	8.3 (3)	C15A—C16A—C17A—C18A	−0.7 (14)
C63—O5—C44—C43	−172.6 (2)	C16A—C17A—C18A—N2A	−0.2 (19)
C48—C43—C44—O5	178.93 (16)	C17A—C18A—N2A—C19A	1 (2)
S5—C43—C44—O5	−3.3 (2)	C18A—N2A—C19A—C15A	0.1 (19)
C48—C43—C44—C45	−1.9 (3)	C16A—C15A—C19A—N2A	−0.9 (18)
S5—C43—C44—C45	175.88 (16)	N1—C15A—C19A—N2A	−174.3 (12)
O5—C44—C45—C46	179.2 (2)	C72—C77—S7—C70	12.72 (16)
C43—C44—C45—C46	0.2 (3)	C76—C77—S7—C70	−167.72 (14)
C44—C45—C46—C47	1.4 (4)	N7—C70—S7—C77	−47.12 (13)
C45—C46—C47—C48	−1.2 (4)	C69—C70—S7—C77	80.36 (13)
C44—C43—C48—C47	2.1 (3)	C69—C64—S8—C71	9.10 (17)
S5—C43—C48—C47	−175.47 (15)	C65—C64—S8—C71	−171.86 (14)
C44—C43—C48—C49	−176.89 (16)	N7—C71—S8—C64	−45.45 (13)
S5—C43—C48—C49	5.5 (2)	C72—C71—S8—C64	83.13 (13)
C46—C47—C48—C43	−0.6 (3)	C66—C65—O7—C84	2.4 (3)
C46—C47—C48—C49	178.5 (2)	C64—C65—O7—C84	−177.08 (19)
C43—C48—C49—N5	−19.3 (2)	C75—C76—O8—C83	−2.5 (3)
C47—C48—C49—N5	161.69 (16)	C77—C76—O8—C83	176.8 (2)
C43—C48—C49—S6	105.87 (17)	C29—S3—C22—C27	9.62 (16)
C47—C48—C49—S6	−73.15 (19)	C29—S3—C22—C23	−170.48 (13)
C52—S6—C49—N5	46.58 (13)	C42—O3—C23—C24	1.0 (3)
C52—S6—C49—C48	−82.55 (13)	C42—O3—C23—C22	−179.02 (18)
C43—S5—C50—N5	45.89 (14)	C27—C22—C23—O3	177.36 (15)
C43—S5—C50—C51	−81.41 (13)	S3—C22—C23—O3	−2.5 (2)
N5—C50—C51—C52	−19.0 (2)	C27—C22—C23—C24	−2.7 (3)
S5—C50—C51—C52	107.84 (16)	S3—C22—C23—C24	177.40 (15)
N5—C50—C51—C56	160.65 (15)	O3—C23—C24—C25	−179.30 (19)
S5—C50—C51—C56	−72.54 (18)	C22—C23—C24—C25	0.8 (3)
C56—C51—C52—C53	0.0 (2)	C23—C24—C25—C26	0.8 (3)
C50—C51—C52—C53	179.60 (15)	C24—C25—C26—C27	−0.5 (3)
C56—C51—C52—S6	−177.95 (13)	C23—C22—C27—C26	3.0 (2)
C50—C51—C52—S6	1.7 (2)	S3—C22—C27—C26	−177.11 (13)
C49—S6—C52—C51	−14.35 (16)	C23—C22—C27—C28	−173.90 (16)
C49—S6—C52—C53	167.67 (13)	S3—C22—C27—C28	6.0 (2)
C62—O6—C53—C54	−0.9 (3)	C25—C26—C27—C22	−1.4 (3)
C62—O6—C53—C52	178.55 (17)	C25—C26—C27—C28	175.66 (18)
C51—C52—C53—O6	−178.75 (14)	C22—C27—C28—N3	12.2 (2)
S6—C52—C53—O6	−0.7 (2)	C26—C27—C28—N3	−164.77 (16)
C51—C52—C53—C54	0.7 (3)	C22—C27—C28—S4	−114.61 (17)
S6—C52—C53—C54	178.81 (14)	C26—C27—C28—S4	68.46 (18)
O6—C53—C54—C55	178.29 (17)	C31—S4—C28—N3	−42.99 (14)
C52—C53—C54—C55	−1.1 (3)	C31—S4—C28—C27	84.90 (14)
C53—C54—C55—C56	0.8 (3)	C22—S3—C29—N3	−45.32 (15)
C54—C55—C56—C51	−0.2 (3)	C22—S3—C29—C30	82.88 (14)
C52—C51—C56—C55	−0.3 (3)	N3—C29—C30—C31	13.9 (3)
C50—C51—C56—C55	−179.90 (17)	S3—C29—C30—C31	−112.94 (19)
C51—C50—N5—C58	−162.0 (2)	N3—C29—C30—C35	−159.42 (19)
S5—C50—N5—C58	72.8 (3)	S3—C29—C30—C35	73.7 (2)
C51—C50—N5—C49	57.70 (19)	C35—C30—C31—C32	2.9 (3)
S5—C50—N5—C49	−67.50 (16)	C29—C30—C31—C32	−170.36 (18)
C51—C50—N5—C58A	−160 (2)	C35—C30—C31—S4	179.69 (17)
S5—C50—N5—C58A	75 (2)	C29—C30—C31—S4	6.5 (3)
C48—C49—N5—C58	−88.2 (3)	C28—S4—C31—C30	7.35 (18)
S6—C49—N5—C58	146.1 (3)	C28—S4—C31—C32	−175.72 (15)
C48—C49—N5—C50	51.98 (19)	C41—O4—C32—C33	15.9 (4)
S6—C49—N5—C50	−73.70 (15)	C41—O4—C32—C31	−164.1 (2)
C48—C49—N5—C58A	−80 (4)	C30—C31—C32—O4	177.68 (18)
S6—C49—N5—C58A	154 (4)	S4—C31—C32—O4	0.5 (2)
C50—N5—C58—C59	67.2 (5)	C30—C31—C32—C33	−2.3 (3)
C49—N5—C58—C59	−154.2 (3)	S4—C31—C32—C33	−179.44 (18)
C50—N5—C58—C57	−113.2 (4)	O4—C32—C33—C34	−179.6 (2)
C49—N5—C58—C57	25.5 (6)	C31—C32—C33—C34	0.4 (4)
C57—C58—C59—C60	0.6 (6)	C32—C33—C34—C35	1.0 (4)
N5—C58—C59—C60	−179.8 (4)	C33—C34—C35—C30	−0.4 (4)
C58—C59—C60—C61	−0.5 (6)	C31—C30—C35—C34	−1.6 (3)
C59—C60—C61—N6	0.0 (5)	C29—C30—C35—C34	172.0 (2)
C60—C61—N6—C57	0.3 (5)	C30—C29—N3—C36A	123.5 (16)
C61—N6—C57—C58	−0.2 (6)	S3—C29—N3—C36A	−107.8 (16)
C59—C58—C57—N6	−0.2 (7)	C30—C29—N3—C36	125.3 (14)
N5—C58—C57—N6	−179.9 (4)	S3—C29—N3—C36	−106.0 (14)
C50—N5—C58A—C59A	−144 (5)	C30—C29—N3—C28	−55.5 (2)
C49—N5—C58A—C59A	−9 (8)	S3—C29—N3—C28	73.22 (19)
C50—N5—C58A—C57A	66 (5)	C27—C28—N3—C36A	126.8 (17)
C49—N5—C58A—C57A	−159 (3)	S4—C28—N3—C36A	−106.2 (17)
C59A—C58A—C57A—N6A	18 (8)	C27—C28—N3—C36	124.9 (13)
N5—C58A—C57A—N6A	167 (4)	S4—C28—N3—C36	−108.0 (13)
C58A—C57A—N6A—C61A	−9 (6)	C27—C28—N3—C29	−54.3 (2)
C57A—N6A—C61A—C60A	−1 (7)	S4—C28—N3—C29	72.70 (19)
N6A—C61A—C60A—C59A	2 (7)	C29—N3—C36—C40	20 (3)
C57A—C58A—C59A—C60A	−16 (9)	C28—N3—C36—C40	−159 (2)
N5—C58A—C59A—C60A	−165 (5)	C29—N3—C36—C37	−155.9 (17)
C61A—C60A—C59A—C58A	7 (8)	C28—N3—C36—C37	25 (3)
C8—S1—C1—C6	−12.88 (16)	C37—C36—C40—C39	−1 (4)
C8—S1—C1—C2	167.76 (14)	N3—C36—C40—C39	−177 (2)
C21—O2—C2—C3	3.2 (3)	C36—C40—C39—C38	−2 (4)
C21—O2—C2—C1	−177.46 (18)	C40—C39—C38—N4	5 (4)
C6—C1—C2—O2	−176.22 (15)	C39—C38—N4—C37	−4 (4)
S1—C1—C2—O2	3.2 (2)	C38—N4—C37—C36	1 (3)
C6—C1—C2—C3	3.1 (3)	C40—C36—C37—N4	2 (4)
S1—C1—C2—C3	−177.47 (15)	N3—C36—C37—N4	178 (2)
O2—C2—C3—C4	178.06 (18)	C29—N3—C36A—C40A	−161 (2)
C1—C2—C3—C4	−1.2 (3)	C28—N3—C36A—C40A	18 (4)
C2—C3—C4—C5	−0.9 (3)	C29—N3—C36A—C37A	29 (4)
C3—C4—C5—C6	1.0 (3)	C28—N3—C36A—C37A	−152 (2)
C2—C1—C6—C5	−2.9 (2)	C40A—C36A—C37A—N4A	3 (5)
S1—C1—C6—C5	177.72 (14)	N3—C36A—C37A—N4A	174 (3)
C2—C1—C6—C7	175.62 (16)	C36A—C37A—N4A—C38A	−2 (5)
S1—C1—C6—C7	−3.7 (2)	C37A—N4A—C38A—C39A	−2 (5)
C4—C5—C6—C1	0.9 (3)	N4A—C38A—C39A—C40A	4 (4)
C4—C5—C6—C7	−177.75 (17)	C38A—C39A—C40A—C36A	−3 (4)
C1—C6—C7—N1	−13.3 (2)	N3—C36A—C40A—C39A	−171 (2)
C5—C6—C7—N1	165.25 (15)	C37A—C36A—C40A—C39A	−1 (4)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C28—H28···O9^i	0.98	2.41	3.222 (3)	140
C29—H29···S2^ii	0.98	2.88	3.601 (2)	131
C41—H41A···O2^iii	0.96	2.51	3.367 (3)	148
O10—H10A···N6	0.82	2.11	2.804 (5)	143
O9—H9···O10	0.82	1.76	2.569 (5)	167

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