Average structures of the disordered β-phase of Pigment Red 170: a single-crystal X-ray diffraction study

Warshamanage, R.; Linden, A.; Schmidt, M.U.; Bürgi, H.-B.

doi:10.1107/S2052520614000407

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Average structures of the disordered β-phase of Pigment Red 170: a single-crystal X-ray diffraction study

R. Warshamanage, A. Linden, M. U. Schmidt and H.-B. Bürgi

The β-phase of the industrially important Pigment Red 170 (β-P.R. 170) has a structure with severe layer stacking disorder. The single-crystal X-ray diffraction pattern consists of a difficult-to-disentangle mix of Bragg diffraction superimposed on rods of diffuse scattering which impede the estimation of accurate Bragg intensities. Two average monoclinic structure models with the same unit-cell dimensions, but different extents of disorder in the layers and different space groups seem plausible, one with the non-conventional space group setting B2₁/g (No. 14, Z′ = 2) and one in P2₁/a (No. 14, Z′ = 4). Disordered molecules related by a translation of 0.158b are present in all layers of the B2₁/g model and in every second layer of the P2₁/a model. Layer-to-layer contacts are practically the same in both models. According to order–disorder theory, both models are valid superposition structures. Structure-factor calculations show that the pattern of strong and weak Bragg reflections is very similar for the two models. R factors indicate that the B2₁/g model is the most economic representation of the average structure. However, given the limitations in data processing, the P2₁/a model should not be discarded and further insight sought from a detailed analysis of the experimental diffuse scattering. The difficulties encountered in this analysis raise the question of whether or not the concept of an average structure is applicable in practice to β-P.R. 170.

Keywords: Pigment Red 170; disorder; layer stacking faults; diffuse scattering; average structure; synchrotron.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520614000407/og5065sup1.cif Contains datablocks model1, model2
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520614000407/og5065model1sup2.hkl Contains datablock model1
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520614000407/og5065model2sup3.hkl Contains datablock model2
	Portable Document Format (PDF) file https://doi.org/10.1107/S2052520614000407/og5065sup4.pdf Reciprocal lattice layer reconstructions h0l to h20l and subgroup analysis results table

CCDC references: 980511; 980512

Computing details top

For both compounds, data collection: (Agilent Technologies, 2012); cell refinement: (Agilent Technologies, 2012); data reduction: (Agilent Technologies, 2012); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures top

(model1) top

Crystal data top

C₂₆H₂₂N₄O₄	F(000) = 3808
M_r = 454.48	D_x = 1.436 Mg m⁻³
Monoclinic, B12₁/g1	Synchrotron radiation, λ = 0.70826 Å
Hall symbol: -B 2ydav	Cell parameters from 46089 reflections
a = 14.4285 (5) Å	θ = 1.7–41.1°
b = 24.7715 (5) Å	µ = 0.10 mm⁻¹
c = 24.9914 (8) Å	T = 100 K
β = 109.738 (3)°	Prism, red
V = 8407.5 (4) Å³	0.30 × 0.15 × 0.15 mm
Z = 16

Data collection top

KM6 SNBL, Onyx CCD diffractometer	27617 independent reflections
Radiation source: synchrotron	19694 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.070
Detector resolution: 8.2896 pixels mm^-1	θ_max = 41.1°, θ_min = 1.7°
ω scans	h = −26→26
Absorption correction: multi-scan (Agilent Technologies, 2012)	k = −45→45
T_min = 0.586, T_max = 1.000	l = −46→45
201947 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.118	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.361	H-atom parameters constrained
S = 1.40	w = 1/[σ²(F_o²) + (0.2P)²] where P = (F_o² + 2F_c²)/3
27617 reflections	(Δ/σ)_max = 0.001
822 parameters	Δρ_max = 1.77 e Å⁻³
528 restraints	Δρ_min = −0.67 e Å⁻³

Crystal data top

C₂₆H₂₂N₄O₄	V = 8407.5 (4) Å³
M_r = 454.48	Z = 16
Monoclinic, B12₁/g1	Synchrotron radiation, λ = 0.70826 Å
a = 14.4285 (5) Å	µ = 0.10 mm⁻¹
b = 24.7715 (5) Å	T = 100 K
c = 24.9914 (8) Å	0.30 × 0.15 × 0.15 mm
β = 109.738 (3)°

Data collection top

KM6 SNBL, Onyx CCD diffractometer	27617 independent reflections
Absorption correction: multi-scan (Agilent Technologies, 2012)	19694 reflections with I > 2σ(I)
T_min = 0.586, T_max = 1.000	R_int = 0.070
201947 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.118	528 restraints
wR(F²) = 0.361	H-atom parameters constrained
S = 1.40	Δρ_max = 1.77 e Å⁻³
27617 reflections	Δρ_min = −0.67 e Å⁻³
822 parameters

Special details top

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
O1	0.11582 (8)	0.49155 (3)	0.27824 (4)	0.02246 (17)	0.9294 (7)
O2	0.17158 (8)	0.59255 (3)	0.15622 (4)	0.02539 (19)	0.9294 (7)
O3	0.11403 (10)	0.40400 (4)	0.18551 (5)	0.0262 (3)	0.9294 (7)
O4	0.10757 (9)	0.29727 (3)	0.55124 (4)	0.0282 (2)	0.9294 (7)
N1	0.10072 (9)	0.48441 (4)	0.37588 (4)	0.02113 (18)	0.9294 (7)
H1	0.0998	0.4686	0.3442	0.025*	0.9294 (7)
N2	0.09895 (8)	0.53705 (4)	0.37837 (4)	0.01933 (16)	0.9294 (7)
N3	0.14222 (9)	0.50603 (4)	0.17980 (4)	0.02058 (17)	0.9294 (7)
H3	0.1304	0.4874	0.2068	0.025*	0.9294 (7)
N4	0.14062 (10)	0.36600 (4)	0.61481 (4)	0.0257 (2)	0.9294 (7)
H4A	0.1460	0.3439	0.6432	0.031*	0.9294 (7)
H4B	0.1489	0.4009	0.6210	0.031*	0.9294 (7)
C1	0.10559 (12)	0.44150 (4)	0.51930 (5)	0.0262 (2)	0.9294 (7)
H1A	0.1039	0.4567	0.5539	0.031*	0.9294 (7)
C2	0.11342 (10)	0.38551 (4)	0.51463 (4)	0.02077 (19)	0.9294 (7)
C3	0.11587 (14)	0.36399 (5)	0.46347 (5)	0.0316 (3)	0.9294 (7)
H3A	0.1204	0.3260	0.4598	0.038*	0.9294 (7)
C4	0.11185 (14)	0.39708 (4)	0.41791 (5)	0.0321 (3)	0.9294 (7)
H4	0.1144	0.3819	0.3835	0.039*	0.9294 (7)
C5	0.10406 (10)	0.45278 (4)	0.42304 (4)	0.02017 (19)	0.9294 (7)
C6	0.10028 (12)	0.47530 (4)	0.47363 (5)	0.0264 (2)	0.9294 (7)
H6	0.0942	0.5132	0.4769	0.032*	0.9294 (7)
C7	0.10673 (9)	0.56633 (4)	0.33503 (4)	0.01828 (17)	0.9294 (7)
C8	0.12007 (9)	0.54229 (4)	0.28461 (4)	0.01914 (18)	0.9294 (7)
C9	0.13811 (9)	0.57892 (4)	0.24300 (4)	0.01954 (18)	0.9294 (7)
C10	0.14000 (10)	0.63330 (4)	0.25235 (4)	0.02060 (19)	0.9294 (7)
H10	0.1522	0.6564	0.2251	0.025*	0.9294 (7)
C11	0.12479 (10)	0.65776 (4)	0.30067 (4)	0.02035 (19)	0.9294 (7)
C12	0.12790 (12)	0.71459 (4)	0.30705 (5)	0.0263 (2)	0.9294 (7)
H12	0.1410	0.7368	0.2795	0.032*	0.9294 (7)
C13	0.11183 (13)	0.73774 (5)	0.35360 (5)	0.0305 (3)	0.9294 (7)
H13	0.1146	0.7758	0.3582	0.037*	0.9294 (7)
C14	0.09138 (12)	0.70472 (5)	0.39415 (5)	0.0274 (3)	0.9294 (7)
H14	0.0790	0.7208	0.4256	0.033*	0.9294 (7)
C15	0.08903 (10)	0.64896 (4)	0.38876 (4)	0.0221 (2)	0.9294 (7)
H15	0.0756	0.6271	0.4165	0.026*	0.9294 (7)
C16	0.10657 (9)	0.62468 (4)	0.34209 (4)	0.01915 (18)	0.9294 (7)
C17	0.15309 (10)	0.56005 (4)	0.18901 (4)	0.02015 (18)	0.9294 (7)
C18	0.14720 (10)	0.47570 (4)	0.13345 (4)	0.02036 (18)	0.9294 (7)
C19	0.13287 (11)	0.41936 (5)	0.13732 (5)	0.0221 (2)	0.9294 (7)
C20	0.13798 (11)	0.38462 (5)	0.09463 (5)	0.0268 (2)	0.9294 (7)
H20	0.1283	0.3469	0.0974	0.032*	0.9294 (7)
C21	0.15757 (12)	0.40582 (5)	0.04756 (5)	0.0281 (2)	0.9294 (7)
H21	0.1621	0.3823	0.0185	0.034*	0.9294 (7)
C22	0.17037 (11)	0.46098 (5)	0.04304 (5)	0.0265 (2)	0.9294 (7)
H22	0.1827	0.4749	0.0107	0.032*	0.9294 (7)
C23	0.16518 (10)	0.49631 (5)	0.08588 (4)	0.0229 (2)	0.9294 (7)
H23	0.1738	0.5340	0.0825	0.027*	0.9294 (7)
C24	0.11146 (12)	0.34751 (5)	0.19756 (6)	0.0276 (2)	0.9294 (7)
H24A	0.1704	0.3291	0.1945	0.033*	0.9294 (7)
H24B	0.0519	0.3305	0.1705	0.033*	0.9294 (7)
C25	0.10970 (13)	0.34372 (6)	0.25816 (7)	0.0328 (3)	0.9294 (7)
H25A	0.1689	0.3609	0.2843	0.049*	0.9294 (7)
H25B	0.1080	0.3057	0.2686	0.049*	0.9294 (7)
H25C	0.0511	0.3622	0.2605	0.049*	0.9294 (7)
C26	0.11973 (10)	0.34641 (4)	0.56172 (4)	0.0224 (2)	0.9294 (7)
O31	0.12200 (9)	0.08797 (3)	−0.03222 (4)	0.0263 (2)	0.9294 (7)
O32	0.10074 (9)	−0.01239 (4)	0.09935 (4)	0.02591 (19)	0.9294 (7)
O33	0.13359 (10)	0.17743 (4)	0.06228 (5)	0.0337 (2)	0.9294 (7)
O34	0.13583 (9)	0.28008 (3)	−0.30438 (4)	0.0270 (2)	0.9294 (7)
N31	0.12898 (9)	0.09367 (4)	−0.13200 (4)	0.02307 (19)	0.9294 (7)
H31	0.1225	0.1096	−0.1020	0.028*	0.9294 (7)
N32	0.14103 (8)	0.04124 (3)	−0.13162 (4)	0.01995 (17)	0.9294 (7)
N33	0.11487 (9)	0.07458 (4)	0.07108 (4)	0.02246 (19)	0.9294 (7)
H33	0.1231	0.0932	0.0430	0.027*	0.9294 (7)
N34	0.11473 (10)	0.21133 (4)	−0.36734 (4)	0.0257 (2)	0.9294 (7)
H34A	0.1159	0.2334	−0.3947	0.031*	0.9294 (7)
H34B	0.1070	0.1764	−0.3738	0.031*	0.9294 (7)
C31	0.14165 (10)	0.13636 (4)	−0.27176 (4)	0.0221 (2)	0.9294 (7)
H31A	0.1525	0.1215	−0.3042	0.027*	0.9294 (7)
C32	0.12356 (10)	0.19183 (4)	−0.26982 (4)	0.0213 (2)	0.9294 (7)
C33	0.10580 (12)	0.21296 (4)	−0.22218 (5)	0.0270 (3)	0.9294 (7)
H33A	0.0932	0.2505	−0.2206	0.032*	0.9294 (7)
C34	0.10634 (12)	0.17990 (4)	−0.17726 (5)	0.0270 (3)	0.9294 (7)
H34	0.0933	0.1946	−0.1454	0.032*	0.9294 (7)
C35	0.12623 (10)	0.12479 (4)	−0.17923 (4)	0.0213 (2)	0.9294 (7)
C36	0.14387 (11)	0.10269 (4)	−0.22657 (5)	0.0226 (2)	0.9294 (7)
H36	0.1572	0.0652	−0.2279	0.027*	0.9294 (7)
C37	0.14067 (9)	0.01275 (4)	−0.08623 (4)	0.01892 (18)	0.9294 (7)
C38	0.12803 (10)	0.03721 (4)	−0.03578 (4)	0.02007 (19)	0.9294 (7)
C39	0.12196 (9)	0.00099 (4)	0.00931 (4)	0.01969 (18)	0.9294 (7)
C40	0.12418 (10)	−0.05363 (4)	0.00160 (4)	0.02030 (19)	0.9294 (7)
H40	0.1159	−0.0765	0.0302	0.024*	0.9294 (7)
C41	0.13821 (9)	−0.07842 (4)	−0.04684 (4)	0.01892 (18)	0.9294 (7)
C42	0.14206 (11)	−0.13539 (4)	−0.05098 (5)	0.0230 (2)	0.9294 (7)
H42	0.1313	−0.1576	−0.0226	0.028*	0.9294 (7)
C43	0.16163 (11)	−0.15860 (4)	−0.09651 (5)	0.0251 (2)	0.9294 (7)
H43	0.1644	−0.1968	−0.0994	0.030*	0.9294 (7)
C44	0.17744 (11)	−0.12563 (4)	−0.13841 (5)	0.0233 (2)	0.9294 (7)
H44	0.1923	−0.1418	−0.1690	0.028*	0.9294 (7)
C45	0.17162 (10)	−0.06986 (4)	−0.13578 (4)	0.02059 (19)	0.9294 (7)
H45	0.1817	−0.0481	−0.1646	0.025*	0.9294 (7)
C46	0.15069 (9)	−0.04550 (4)	−0.09020 (4)	0.01832 (17)	0.9294 (7)
C47	0.11139 (17)	0.02012 (4)	0.06425 (6)	0.0204 (2)	0.9294 (7)
C48	0.10718 (10)	0.10544 (5)	0.11658 (5)	0.0234 (2)	0.9294 (7)
C49	0.11626 (12)	0.16181 (5)	0.11105 (6)	0.0286 (2)	0.9294 (7)
C50	0.10845 (13)	0.19687 (6)	0.15278 (7)	0.0362 (3)	0.9294 (7)
H50	0.1153	0.2347	0.1491	0.043*	0.9294 (7)
C51	0.09032 (14)	0.17570 (7)	0.20028 (7)	0.0395 (4)	0.9294 (7)
H51	0.0843	0.1994	0.2288	0.047*	0.9294 (7)
C52	0.08114 (13)	0.12047 (7)	0.20599 (6)	0.0339 (3)	0.9294 (7)
H52	0.0692	0.1067	0.2385	0.041*	0.9294 (7)
C53	0.08935 (11)	0.08481 (5)	0.16425 (5)	0.0267 (2)	0.9294 (7)
H53	0.0829	0.0470	0.1683	0.032*	0.9294 (7)
C54	0.12395 (15)	0.23344 (6)	0.04761 (8)	0.0386 (4)	0.9294 (7)
H54A	0.1780	0.2544	0.0747	0.046*	0.9294 (7)
H54B	0.0604	0.2476	0.0487	0.046*	0.9294 (7)
C55	0.12848 (16)	0.23800 (7)	−0.01203 (9)	0.0458 (4)	0.9294 (7)
H55A	0.1910	0.2231	−0.0127	0.069*	0.9294 (7)
H55B	0.1236	0.2760	−0.0234	0.069*	0.9294 (7)
H55C	0.0737	0.2178	−0.0385	0.069*	0.9294 (7)
C56	0.12479 (10)	0.23106 (4)	−0.31541 (4)	0.0222 (2)	0.9294 (7)
O31S	0.1304 (11)	−0.0687 (2)	−0.0275 (4)	0.0263 (2)	0.0706 (7)
O32S	0.0795 (11)	−0.1704 (3)	0.0951 (4)	0.02591 (19)	0.0706 (7)
O33S	0.120 (3)	0.0191 (3)	0.0604 (7)	0.0337 (2)	0.0706 (7)
O34S	0.1324 (11)	0.1255 (2)	−0.3024 (4)	0.0270 (2)	0.0706 (7)
N31S	0.1478 (13)	−0.0610 (2)	−0.1243 (3)	0.02307 (19)	0.0706 (7)
H31S	0.1514	−0.0453	−0.0920	0.028*	0.0706 (7)
N32S	0.1468 (11)	−0.1138 (2)	−0.1279 (3)	0.01995 (17)	0.0706 (7)
N33S	0.1037 (11)	−0.0835 (2)	0.0698 (4)	0.02246 (19)	0.0706 (7)
H33S	0.1142	−0.0650	0.0423	0.027*	0.0706 (7)
N34S	0.1057 (13)	0.0559 (4)	−0.3645 (3)	0.0257 (2)	0.0706 (7)
H34C	0.0996	0.0779	−0.3932	0.031*	0.0706 (7)
H34D	0.0999	0.0209	−0.3702	0.031*	0.0706 (7)
C31S	0.1440 (13)	−0.0184 (2)	−0.2677 (4)	0.0221 (2)	0.0706 (7)
H31B	0.1540	−0.0333	−0.3003	0.027*	0.0706 (7)
C32S	0.1298 (12)	0.0374 (2)	−0.2645 (3)	0.0213 (2)	0.0706 (7)
C33S	0.1294 (15)	0.0592 (2)	−0.2130 (4)	0.0270 (3)	0.0706 (7)
H33B	0.1280	0.0973	−0.2088	0.032*	0.0706 (7)
C34S	0.1311 (16)	0.0262 (2)	−0.1676 (4)	0.0270 (3)	0.0706 (7)
H34S	0.1241	0.0413	−0.1342	0.032*	0.0706 (7)
C35S	0.1431 (13)	−0.0294 (2)	−0.1718 (3)	0.0213 (2)	0.0706 (7)
C36S	0.1435 (13)	−0.0523 (2)	−0.2230 (4)	0.0226 (2)	0.0706 (7)
H36S	0.1434	−0.0904	−0.2273	0.027*	0.0706 (7)
C37S	0.1439 (11)	−0.14326 (18)	−0.0835 (3)	0.01892 (18)	0.0706 (7)
C38S	0.1270 (12)	−0.11938 (19)	−0.0340 (4)	0.02007 (19)	0.0706 (7)
C39S	0.1099 (12)	−0.1564 (2)	0.0076 (4)	0.01969 (18)	0.0706 (7)
C40S	0.1135 (12)	−0.2109 (2)	−0.0002 (4)	0.02030 (19)	0.0706 (7)
H40S	0.1052	−0.2341	0.0282	0.024*	0.0706 (7)
C41S	0.1290 (12)	−0.23503 (18)	−0.0486 (4)	0.01892 (18)	0.0706 (7)
C42S	0.1342 (14)	−0.29191 (19)	−0.0529 (5)	0.0230 (2)	0.0706 (7)
H42S	0.1258	−0.3143	−0.0241	0.028*	0.0706 (7)
C43S	0.1515 (14)	−0.3148 (2)	−0.0993 (5)	0.0251 (2)	0.0706 (7)
H43S	0.1536	−0.3529	−0.1026	0.030*	0.0706 (7)
C44S	0.1658 (14)	−0.2813 (3)	−0.1413 (4)	0.0233 (2)	0.0706 (7)
H44S	0.1773	−0.2972	−0.1731	0.028*	0.0706 (7)
C45S	0.1633 (12)	−0.2256 (2)	−0.1371 (4)	0.02059 (19)	0.0706 (7)
H45S	0.1731	−0.2035	−0.1659	0.025*	0.0706 (7)
C46S	0.1462 (11)	−0.20159 (18)	−0.0901 (4)	0.01832 (17)	0.0706 (7)
C47S	0.0928 (12)	−0.1376 (2)	0.0610 (4)	0.0204 (2)	0.0706 (7)
C48S	0.1004 (13)	−0.0529 (2)	0.1163 (4)	0.0234 (2)	0.0706 (7)
C49S	0.1118 (16)	0.0035 (2)	0.1114 (5)	0.0286 (2)	0.0706 (7)
C50S	0.1088 (17)	0.0383 (3)	0.1544 (5)	0.0362 (3)	0.0706 (7)
H50S	0.1161	0.0761	0.1509	0.043*	0.0706 (7)
C51S	0.0949 (18)	0.0170 (4)	0.2031 (5)	0.0395 (4)	0.0706 (7)
H51S	0.0943	0.0404	0.2331	0.047*	0.0706 (7)
C52S	0.0821 (16)	−0.0381 (4)	0.2078 (5)	0.0339 (3)	0.0706 (7)
H52S	0.0690	−0.0519	0.2400	0.041*	0.0706 (7)
C53S	0.0883 (14)	−0.0737 (3)	0.1655 (4)	0.0267 (2)	0.0706 (7)
H53S	0.0842	−0.1116	0.1702	0.032*	0.0706 (7)
C54S	0.1273 (19)	0.0755 (4)	0.0498 (7)	0.0386 (4)	0.0706 (7)
H54C	0.1884	0.0908	0.0772	0.046*	0.0706 (7)
H54D	0.0702	0.0952	0.0537	0.046*	0.0706 (7)
C55S	0.129 (2)	0.0802 (7)	−0.0107 (7)	0.0458 (4)	0.0706 (7)
H55D	0.0709	0.1007	−0.0339	0.069*	0.0706 (7)
H55E	0.1271	0.0441	−0.0269	0.069*	0.0706 (7)
H55F	0.1887	0.0990	−0.0103	0.069*	0.0706 (7)
C56S	0.1238 (13)	0.0761 (3)	−0.3118 (3)	0.0222 (2)	0.0706 (7)
O1S	0.1165 (10)	0.3341 (2)	0.2797 (4)	0.02246 (17)	0.0706 (7)
O2S	0.1375 (12)	0.4343 (3)	0.1473 (4)	0.02539 (19)	0.0706 (7)
O3S	0.1029 (10)	0.2446 (3)	0.1855 (4)	0.0262 (3)	0.0706 (7)
O4S	0.1027 (12)	0.1427 (3)	0.5529 (4)	0.0282 (2)	0.0706 (7)
N1S	0.1100 (11)	0.3287 (2)	0.3795 (3)	0.02113 (18)	0.0706 (7)
H1S	0.1170	0.3126	0.3498	0.025*	0.0706 (7)
N2S	0.0978 (10)	0.3810 (2)	0.3787 (3)	0.01933 (16)	0.0706 (7)
N3S	0.1235 (11)	0.3473 (2)	0.1763 (4)	0.02058 (17)	0.0706 (7)
H3S	0.1092	0.3294	0.2029	0.025*	0.0706 (7)
N4S	0.1235 (14)	0.2115 (4)	0.6156 (3)	0.0257 (2)	0.0706 (7)
H4S1	0.1235	0.1894	0.6432	0.031*	0.0706 (7)
H4S2	0.1304	0.2465	0.6221	0.031*	0.0706 (7)
C1S	0.0970 (15)	0.2865 (3)	0.5197 (4)	0.0262 (2)	0.0706 (7)
H1S1	0.0863	0.3016	0.5521	0.031*	0.0706 (7)
C2S	0.1147 (12)	0.2310 (3)	0.5180 (4)	0.02077 (19)	0.0706 (7)
C3S	0.1282 (18)	0.2096 (3)	0.4693 (5)	0.0316 (3)	0.0706 (7)
H3S1	0.1366	0.1718	0.4668	0.038*	0.0706 (7)
C4S	0.1294 (18)	0.2425 (3)	0.4246 (5)	0.0321 (3)	0.0706 (7)
H4S	0.1419	0.2275	0.3927	0.039*	0.0706 (7)
C5S	0.1123 (12)	0.2978 (2)	0.4270 (4)	0.02017 (19)	0.0706 (7)
C6S	0.0950 (15)	0.3200 (3)	0.4743 (4)	0.0264 (2)	0.0706 (7)
H6S	0.0820	0.3575	0.4755	0.032*	0.0706 (7)
C7S	0.1021 (11)	0.40972 (18)	0.3342 (3)	0.01828 (17)	0.0706 (7)
C8S	0.1132 (12)	0.38497 (19)	0.2834 (3)	0.01914 (18)	0.0706 (7)
C9S	0.1190 (12)	0.4211 (2)	0.2381 (3)	0.01954 (18)	0.0706 (7)
C10S	0.1177 (12)	0.4758 (2)	0.2457 (4)	0.02060 (19)	0.0706 (7)
H10S	0.1241	0.4985	0.2165	0.025*	0.0706 (7)
C11S	0.1074 (13)	0.50076 (18)	0.2951 (4)	0.02035 (19)	0.0706 (7)
C12S	0.1063 (15)	0.55775 (19)	0.2997 (5)	0.0263 (2)	0.0706 (7)
H12S	0.1215	0.5797	0.2726	0.032*	0.0706 (7)
C13S	0.0830 (17)	0.5813 (2)	0.3438 (6)	0.0305 (3)	0.0706 (7)
H13S	0.0752	0.6193	0.3448	0.037*	0.0706 (7)
C14S	0.0710 (16)	0.5487 (3)	0.3872 (5)	0.0274 (3)	0.0706 (7)
H14S	0.0585	0.5651	0.4184	0.033*	0.0706 (7)
C15S	0.0770 (14)	0.4929 (3)	0.3849 (4)	0.0221 (2)	0.0706 (7)
H15S	0.0677	0.4714	0.4141	0.026*	0.0706 (7)
C16S	0.0970 (11)	0.46812 (18)	0.3391 (4)	0.01915 (18)	0.0706 (7)
C17S	0.1330 (19)	0.4017 (2)	0.1841 (5)	0.02015 (18)	0.0706 (7)
C18S	0.1335 (12)	0.3159 (2)	0.1319 (4)	0.02036 (18)	0.0706 (7)
C19S	0.1203 (12)	0.2597 (2)	0.1367 (4)	0.0221 (2)	0.0706 (7)
C20S	0.1272 (14)	0.2243 (3)	0.0949 (5)	0.0268 (2)	0.0706 (7)
H20S	0.1209	0.1865	0.0990	0.032*	0.0706 (7)
C21S	0.1437 (18)	0.2453 (4)	0.0467 (5)	0.0281 (2)	0.0706 (7)
H21S	0.1419	0.2220	0.0162	0.034*	0.0706 (7)
C22S	0.1625 (14)	0.2999 (4)	0.0435 (4)	0.0265 (2)	0.0706 (7)
H22S	0.1811	0.3130	0.0128	0.032*	0.0706 (7)
C23S	0.1543 (13)	0.3360 (3)	0.0849 (4)	0.0229 (2)	0.0706 (7)
H23S	0.1628	0.3737	0.0811	0.027*	0.0706 (7)
C24S	0.1136 (18)	0.1888 (3)	0.2013 (6)	0.0276 (2)	0.0706 (7)
H24C	0.1753	0.1741	0.1981	0.033*	0.0706 (7)
H24D	0.0576	0.1676	0.1763	0.033*	0.0706 (7)
C25S	0.1162 (17)	0.1859 (6)	0.2626 (5)	0.0328 (3)	0.0706 (7)
H25D	0.1766	0.2031	0.2875	0.049*	0.0706 (7)
H25E	0.1150	0.1480	0.2737	0.049*	0.0706 (7)
H25F	0.0588	0.2047	0.2661	0.049*	0.0706 (7)
C26S	0.1128 (12)	0.1919 (3)	0.5636 (3)	0.0224 (2)	0.0706 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O1	0.0429 (5)	0.0092 (3)	0.0182 (3)	−0.0007 (3)	0.0141 (3)	0.0006 (2)
O2	0.0489 (6)	0.0129 (3)	0.0184 (3)	−0.0012 (3)	0.0167 (3)	0.0014 (2)
O3	0.0476 (8)	0.0107 (3)	0.0248 (4)	−0.0001 (3)	0.0180 (4)	0.0007 (3)
O4	0.0573 (7)	0.0103 (3)	0.0220 (3)	−0.0004 (3)	0.0200 (4)	0.0019 (2)
N1	0.0403 (6)	0.0094 (3)	0.0165 (3)	−0.0018 (3)	0.0133 (3)	0.0009 (2)
N2	0.0335 (5)	0.0096 (3)	0.0165 (3)	−0.0010 (3)	0.0105 (3)	0.0019 (2)
N3	0.0382 (5)	0.0098 (3)	0.0166 (3)	0.0008 (3)	0.0130 (3)	−0.0001 (2)
N4	0.0507 (7)	0.0125 (4)	0.0167 (3)	−0.0009 (4)	0.0149 (4)	0.0014 (3)
C1	0.0538 (8)	0.0109 (4)	0.0187 (4)	0.0020 (4)	0.0183 (5)	0.0018 (3)
C2	0.0386 (6)	0.0098 (3)	0.0173 (4)	0.0009 (3)	0.0138 (4)	0.0020 (3)
C3	0.0712 (10)	0.0101 (4)	0.0205 (4)	0.0018 (5)	0.0246 (6)	0.0016 (3)
C4	0.0733 (10)	0.0103 (4)	0.0201 (4)	0.0016 (5)	0.0253 (6)	0.0010 (3)
C5	0.0365 (6)	0.0097 (3)	0.0166 (3)	−0.0006 (3)	0.0120 (4)	0.0020 (3)
C6	0.0553 (8)	0.0096 (4)	0.0191 (4)	0.0016 (4)	0.0189 (5)	0.0015 (3)
C7	0.0314 (5)	0.0096 (3)	0.0150 (3)	−0.0005 (3)	0.0094 (3)	0.0014 (3)
C8	0.0325 (5)	0.0106 (3)	0.0156 (3)	0.0000 (3)	0.0098 (3)	0.0009 (3)
C9	0.0357 (5)	0.0097 (3)	0.0153 (3)	0.0007 (3)	0.0114 (3)	0.0008 (3)
C10	0.0376 (6)	0.0100 (3)	0.0162 (3)	0.0000 (3)	0.0117 (4)	0.0013 (3)
C11	0.0375 (6)	0.0098 (3)	0.0157 (3)	0.0014 (3)	0.0117 (4)	0.0014 (3)
C12	0.0527 (8)	0.0094 (4)	0.0219 (4)	0.0018 (4)	0.0190 (5)	0.0021 (3)
C13	0.0612 (9)	0.0111 (4)	0.0250 (5)	0.0022 (5)	0.0222 (6)	−0.0002 (3)
C14	0.0540 (8)	0.0125 (4)	0.0203 (4)	0.0024 (4)	0.0184 (5)	0.0006 (3)
C15	0.0388 (6)	0.0121 (4)	0.0179 (4)	0.0020 (4)	0.0131 (4)	0.0009 (3)
C16	0.0330 (5)	0.0100 (3)	0.0157 (3)	0.0013 (3)	0.0097 (3)	0.0013 (3)
C17	0.0356 (5)	0.0106 (3)	0.0162 (3)	0.0009 (3)	0.0113 (4)	0.0004 (3)
C18	0.0335 (5)	0.0125 (4)	0.0162 (3)	0.0018 (3)	0.0099 (3)	−0.0008 (3)
C19	0.0351 (6)	0.0132 (4)	0.0185 (4)	0.0009 (4)	0.0099 (4)	−0.0020 (3)
C20	0.0392 (7)	0.0167 (4)	0.0240 (5)	−0.0001 (4)	0.0102 (4)	−0.0064 (4)
C21	0.0408 (7)	0.0234 (5)	0.0205 (4)	0.0022 (5)	0.0109 (4)	−0.0068 (4)
C22	0.0390 (6)	0.0248 (5)	0.0177 (4)	0.0021 (4)	0.0122 (4)	−0.0021 (4)
C23	0.0363 (6)	0.0172 (4)	0.0173 (4)	0.0020 (4)	0.0118 (4)	−0.0002 (3)
C24	0.0394 (7)	0.0112 (4)	0.0314 (5)	−0.0012 (4)	0.0109 (5)	0.0019 (4)
C25	0.0454 (8)	0.0217 (6)	0.0326 (6)	−0.0024 (5)	0.0149 (6)	0.0078 (5)
C26	0.0411 (6)	0.0118 (4)	0.0178 (4)	0.0001 (4)	0.0145 (4)	0.0019 (3)
O31	0.0533 (6)	0.0089 (3)	0.0213 (3)	0.0014 (3)	0.0185 (4)	0.0004 (2)
O32	0.0499 (6)	0.0149 (3)	0.0182 (3)	0.0019 (3)	0.0185 (4)	0.0026 (2)
O33	0.0564 (7)	0.0118 (3)	0.0359 (5)	0.0023 (4)	0.0193 (5)	0.0006 (3)
O34	0.0533 (6)	0.0100 (3)	0.0202 (3)	−0.0010 (3)	0.0158 (4)	0.0013 (2)
N31	0.0459 (6)	0.0096 (3)	0.0179 (3)	0.0014 (3)	0.0162 (4)	0.0026 (2)
N32	0.0355 (5)	0.0094 (3)	0.0171 (3)	0.0002 (3)	0.0117 (3)	0.0022 (2)
N33	0.0411 (6)	0.0110 (3)	0.0178 (3)	0.0019 (3)	0.0132 (4)	−0.0006 (3)
N34	0.0526 (7)	0.0113 (3)	0.0153 (3)	0.0004 (4)	0.0143 (4)	0.0015 (3)
C31	0.0411 (6)	0.0108 (4)	0.0173 (4)	0.0013 (4)	0.0136 (4)	0.0016 (3)
C32	0.0405 (6)	0.0095 (3)	0.0163 (3)	0.0010 (3)	0.0125 (4)	0.0022 (3)
C33	0.0553 (8)	0.0104 (4)	0.0211 (4)	0.0027 (4)	0.0202 (5)	0.0019 (3)
C34	0.0556 (8)	0.0105 (4)	0.0205 (4)	0.0027 (4)	0.0202 (5)	0.0018 (3)
C35	0.0397 (6)	0.0095 (3)	0.0174 (4)	0.0008 (3)	0.0131 (4)	0.0024 (3)
C36	0.0435 (6)	0.0097 (3)	0.0182 (4)	0.0014 (4)	0.0151 (4)	0.0017 (3)
C37	0.0337 (5)	0.0098 (3)	0.0152 (3)	0.0003 (3)	0.0109 (3)	0.0013 (3)
C38	0.0358 (6)	0.0100 (3)	0.0160 (3)	0.0010 (3)	0.0108 (4)	0.0008 (3)
C39	0.0363 (6)	0.0100 (3)	0.0158 (3)	0.0009 (3)	0.0129 (4)	0.0010 (3)
C40	0.0366 (6)	0.0103 (3)	0.0168 (3)	0.0005 (3)	0.0128 (4)	0.0022 (3)
C41	0.0334 (5)	0.0097 (3)	0.0155 (3)	0.0003 (3)	0.0108 (3)	0.0014 (3)
C42	0.0428 (6)	0.0095 (3)	0.0202 (4)	0.0001 (4)	0.0151 (4)	0.0012 (3)
C43	0.0477 (7)	0.0109 (4)	0.0206 (4)	0.0001 (4)	0.0166 (4)	−0.0009 (3)
C44	0.0423 (6)	0.0124 (4)	0.0185 (4)	−0.0002 (4)	0.0145 (4)	−0.0010 (3)
C45	0.0369 (6)	0.0116 (4)	0.0159 (3)	−0.0009 (3)	0.0123 (4)	−0.0002 (3)
C46	0.0315 (5)	0.0093 (3)	0.0156 (3)	0.0003 (3)	0.0099 (3)	0.0006 (3)
C47	0.0371 (7)	0.0103 (3)	0.0160 (4)	0.0015 (3)	0.0118 (4)	0.0003 (3)
C48	0.0364 (6)	0.0157 (4)	0.0183 (4)	0.0035 (4)	0.0096 (4)	−0.0036 (3)
C49	0.0409 (7)	0.0162 (5)	0.0273 (5)	0.0028 (4)	0.0097 (5)	−0.0056 (4)
C50	0.0460 (8)	0.0220 (6)	0.0372 (7)	0.0034 (5)	0.0094 (6)	−0.0148 (5)
C51	0.0478 (10)	0.0369 (8)	0.0313 (6)	0.0069 (7)	0.0100 (6)	−0.0183 (6)
C52	0.0430 (8)	0.0366 (7)	0.0230 (5)	0.0055 (6)	0.0121 (5)	−0.0099 (5)
C53	0.0385 (6)	0.0251 (5)	0.0180 (4)	0.0033 (4)	0.0116 (4)	−0.0037 (3)
C54	0.0447 (9)	0.0120 (5)	0.0582 (10)	0.0018 (5)	0.0164 (7)	0.0036 (5)
C55	0.0495 (10)	0.0283 (7)	0.0641 (12)	0.0063 (7)	0.0252 (9)	0.0219 (7)
C56	0.0414 (6)	0.0115 (4)	0.0156 (3)	0.0007 (4)	0.0121 (4)	0.0021 (3)
O31S	0.0533 (6)	0.0089 (3)	0.0213 (3)	0.0014 (3)	0.0185 (4)	0.0004 (2)
O32S	0.0499 (6)	0.0149 (3)	0.0182 (3)	0.0019 (3)	0.0185 (4)	0.0026 (2)
O33S	0.0564 (7)	0.0118 (3)	0.0359 (5)	0.0023 (4)	0.0193 (5)	0.0006 (3)
O34S	0.0533 (6)	0.0100 (3)	0.0202 (3)	−0.0010 (3)	0.0158 (4)	0.0013 (2)
N31S	0.0459 (6)	0.0096 (3)	0.0179 (3)	0.0014 (3)	0.0162 (4)	0.0026 (2)
N32S	0.0355 (5)	0.0094 (3)	0.0171 (3)	0.0002 (3)	0.0117 (3)	0.0022 (2)
N33S	0.0411 (6)	0.0110 (3)	0.0178 (3)	0.0019 (3)	0.0132 (4)	−0.0006 (3)
N34S	0.0526 (7)	0.0113 (3)	0.0153 (3)	0.0004 (4)	0.0143 (4)	0.0015 (3)
C31S	0.0411 (6)	0.0108 (4)	0.0173 (4)	0.0013 (4)	0.0136 (4)	0.0016 (3)
C32S	0.0405 (6)	0.0095 (3)	0.0163 (3)	0.0010 (3)	0.0125 (4)	0.0022 (3)
C33S	0.0553 (8)	0.0104 (4)	0.0211 (4)	0.0027 (4)	0.0202 (5)	0.0019 (3)
C34S	0.0556 (8)	0.0105 (4)	0.0205 (4)	0.0027 (4)	0.0202 (5)	0.0018 (3)
C35S	0.0397 (6)	0.0095 (3)	0.0174 (4)	0.0008 (3)	0.0131 (4)	0.0024 (3)
C36S	0.0435 (6)	0.0097 (3)	0.0182 (4)	0.0014 (4)	0.0151 (4)	0.0017 (3)
C37S	0.0337 (5)	0.0098 (3)	0.0152 (3)	0.0003 (3)	0.0109 (3)	0.0013 (3)
C38S	0.0358 (6)	0.0100 (3)	0.0160 (3)	0.0010 (3)	0.0108 (4)	0.0008 (3)
C39S	0.0363 (6)	0.0100 (3)	0.0158 (3)	0.0009 (3)	0.0129 (4)	0.0010 (3)
C40S	0.0366 (6)	0.0103 (3)	0.0168 (3)	0.0005 (3)	0.0128 (4)	0.0022 (3)
C41S	0.0334 (5)	0.0097 (3)	0.0155 (3)	0.0003 (3)	0.0108 (3)	0.0014 (3)
C42S	0.0428 (6)	0.0095 (3)	0.0202 (4)	0.0001 (4)	0.0151 (4)	0.0012 (3)
C43S	0.0477 (7)	0.0109 (4)	0.0206 (4)	0.0001 (4)	0.0166 (4)	−0.0009 (3)
C44S	0.0423 (6)	0.0124 (4)	0.0185 (4)	−0.0002 (4)	0.0145 (4)	−0.0010 (3)
C45S	0.0369 (6)	0.0116 (4)	0.0159 (3)	−0.0009 (3)	0.0123 (4)	−0.0002 (3)
C46S	0.0315 (5)	0.0093 (3)	0.0156 (3)	0.0003 (3)	0.0099 (3)	0.0006 (3)
C47S	0.0371 (7)	0.0103 (3)	0.0160 (4)	0.0015 (3)	0.0118 (4)	0.0003 (3)
C48S	0.0364 (6)	0.0157 (4)	0.0183 (4)	0.0035 (4)	0.0096 (4)	−0.0036 (3)
C49S	0.0409 (7)	0.0162 (5)	0.0273 (5)	0.0028 (4)	0.0097 (5)	−0.0056 (4)
C50S	0.0460 (8)	0.0220 (6)	0.0372 (7)	0.0034 (5)	0.0094 (6)	−0.0148 (5)
C51S	0.0478 (10)	0.0369 (8)	0.0313 (6)	0.0069 (7)	0.0100 (6)	−0.0183 (6)
C52S	0.0430 (8)	0.0366 (7)	0.0230 (5)	0.0055 (6)	0.0121 (5)	−0.0099 (5)
C53S	0.0385 (6)	0.0251 (5)	0.0180 (4)	0.0033 (4)	0.0116 (4)	−0.0037 (3)
C54S	0.0447 (9)	0.0120 (5)	0.0582 (10)	0.0018 (5)	0.0164 (7)	0.0036 (5)
C55S	0.0495 (10)	0.0283 (7)	0.0641 (12)	0.0063 (7)	0.0252 (9)	0.0219 (7)
C56S	0.0414 (6)	0.0115 (4)	0.0156 (3)	0.0007 (4)	0.0121 (4)	0.0021 (3)
O1S	0.0429 (5)	0.0092 (3)	0.0182 (3)	−0.0007 (3)	0.0141 (3)	0.0006 (2)
O2S	0.0489 (6)	0.0129 (3)	0.0184 (3)	−0.0012 (3)	0.0167 (3)	0.0014 (2)
O3S	0.0476 (8)	0.0107 (3)	0.0248 (4)	−0.0001 (3)	0.0180 (4)	0.0007 (3)
O4S	0.0573 (7)	0.0103 (3)	0.0220 (3)	−0.0004 (3)	0.0200 (4)	0.0019 (2)
N1S	0.0403 (6)	0.0094 (3)	0.0165 (3)	−0.0018 (3)	0.0133 (3)	0.0009 (2)
N2S	0.0335 (5)	0.0096 (3)	0.0165 (3)	−0.0010 (3)	0.0105 (3)	0.0019 (2)
N3S	0.0382 (5)	0.0098 (3)	0.0166 (3)	0.0008 (3)	0.0130 (3)	−0.0001 (2)
N4S	0.0507 (7)	0.0125 (4)	0.0167 (3)	−0.0009 (4)	0.0149 (4)	0.0014 (3)
C1S	0.0538 (8)	0.0109 (4)	0.0187 (4)	0.0020 (4)	0.0183 (5)	0.0018 (3)
C2S	0.0386 (6)	0.0098 (3)	0.0173 (4)	0.0009 (3)	0.0138 (4)	0.0020 (3)
C3S	0.0712 (10)	0.0101 (4)	0.0205 (4)	0.0018 (5)	0.0246 (6)	0.0016 (3)
C4S	0.0733 (10)	0.0103 (4)	0.0201 (4)	0.0016 (5)	0.0253 (6)	0.0010 (3)
C5S	0.0365 (6)	0.0097 (3)	0.0166 (3)	−0.0006 (3)	0.0120 (4)	0.0020 (3)
C6S	0.0553 (8)	0.0096 (4)	0.0191 (4)	0.0016 (4)	0.0189 (5)	0.0015 (3)
C7S	0.0314 (5)	0.0096 (3)	0.0150 (3)	−0.0005 (3)	0.0094 (3)	0.0014 (3)
C8S	0.0325 (5)	0.0106 (3)	0.0156 (3)	0.0000 (3)	0.0098 (3)	0.0009 (3)
C9S	0.0357 (5)	0.0097 (3)	0.0153 (3)	0.0007 (3)	0.0114 (3)	0.0008 (3)
C10S	0.0376 (6)	0.0100 (3)	0.0162 (3)	0.0000 (3)	0.0117 (4)	0.0013 (3)
C11S	0.0375 (6)	0.0098 (3)	0.0157 (3)	0.0014 (3)	0.0117 (4)	0.0014 (3)
C12S	0.0527 (8)	0.0094 (4)	0.0219 (4)	0.0018 (4)	0.0190 (5)	0.0021 (3)
C13S	0.0612 (9)	0.0111 (4)	0.0250 (5)	0.0022 (5)	0.0222 (6)	−0.0002 (3)
C14S	0.0540 (8)	0.0125 (4)	0.0203 (4)	0.0024 (4)	0.0184 (5)	0.0006 (3)
C15S	0.0388 (6)	0.0121 (4)	0.0179 (4)	0.0020 (4)	0.0131 (4)	0.0009 (3)
C16S	0.0330 (5)	0.0100 (3)	0.0157 (3)	0.0013 (3)	0.0097 (3)	0.0013 (3)
C17S	0.0356 (5)	0.0106 (3)	0.0162 (3)	0.0009 (3)	0.0113 (4)	0.0004 (3)
C18S	0.0335 (5)	0.0125 (4)	0.0162 (3)	0.0018 (3)	0.0099 (3)	−0.0008 (3)
C19S	0.0351 (6)	0.0132 (4)	0.0185 (4)	0.0009 (4)	0.0099 (4)	−0.0020 (3)
C20S	0.0392 (7)	0.0167 (4)	0.0240 (5)	−0.0001 (4)	0.0102 (4)	−0.0064 (4)
C21S	0.0408 (7)	0.0234 (5)	0.0205 (4)	0.0022 (5)	0.0109 (4)	−0.0068 (4)
C22S	0.0390 (6)	0.0248 (5)	0.0177 (4)	0.0021 (4)	0.0122 (4)	−0.0021 (4)
C23S	0.0363 (6)	0.0172 (4)	0.0173 (4)	0.0020 (4)	0.0118 (4)	−0.0002 (3)
C24S	0.0394 (7)	0.0112 (4)	0.0314 (5)	−0.0012 (4)	0.0109 (5)	0.0019 (4)
C25S	0.0454 (8)	0.0217 (6)	0.0326 (6)	−0.0024 (5)	0.0149 (6)	0.0078 (5)
C26S	0.0411 (6)	0.0118 (4)	0.0178 (4)	0.0001 (4)	0.0145 (4)	0.0019 (3)

Geometric parameters (Å, º) top

O1—C8	1.2658 (12)	O31S—C38S	1.265 (3)
O2—C17	1.2403 (13)	O32S—C47S	1.238 (4)
O3—C19	1.3748 (14)	O33S—C49S	1.376 (4)
O3—C24	1.4344 (14)	O33S—C54S	1.431 (4)
O4—C26	1.2451 (13)	O34S—C56S	1.244 (4)
N1—N2	1.3062 (12)	N31S—N32S	1.311 (4)
N1—C5	1.4026 (12)	N31S—C35S	1.405 (3)
N1—H1	0.8800	N31S—H31S	0.8800
N2—C7	1.3393 (12)	N32S—C37S	1.341 (3)
N3—C17	1.3579 (13)	N33S—C47S	1.360 (4)
N3—C18	1.4027 (12)	N33S—C48S	1.402 (3)
N3—H3	0.8800	N33S—H33S	0.8800
N4—C26	1.3478 (14)	N34S—C56S	1.349 (4)
N4—H4A	0.8800	N34S—H34C	0.8800
N4—H4B	0.8800	N34S—H34D	0.8800
C1—C6	1.3965 (14)	C31S—C36S	1.397 (4)
C1—C2	1.3997 (14)	C31S—C32S	1.405 (4)
C1—H1A	0.9500	C31S—H31B	0.9500
C2—C3	1.3965 (14)	C32S—C33S	1.398 (4)
C2—C26	1.5030 (13)	C32S—C56S	1.503 (3)
C3—C4	1.3882 (15)	C33S—C34S	1.391 (4)
C3—H3A	0.9500	C33S—H33B	0.9500
C4—C5	1.3938 (14)	C34S—C35S	1.396 (4)
C4—H4	0.9500	C34S—H34S	0.9500
C5—C6	1.3998 (14)	C35S—C36S	1.402 (4)
C6—H6	0.9500	C36S—H36S	0.9500
C7—C16	1.4564 (13)	C37S—C46S	1.456 (3)
C7—C8	1.4640 (13)	C37S—C38S	1.464 (3)
C8—C9	1.4681 (13)	C38S—C39S	1.468 (3)
C9—C10	1.3659 (13)	C39S—C40S	1.366 (3)
C9—C17	1.5109 (13)	C39S—C47S	1.510 (3)
C10—C11	1.4326 (13)	C40S—C41S	1.434 (3)
C10—H10	0.9500	C40S—H40S	0.9500
C11—C16	1.4127 (13)	C41S—C46S	1.414 (3)
C11—C12	1.4160 (14)	C41S—C42S	1.417 (3)
C12—C13	1.3848 (15)	C42S—C43S	1.385 (4)
C12—H12	0.9500	C42S—H42S	0.9500
C13—C14	1.4089 (16)	C43S—C44S	1.408 (4)
C13—H13	0.9500	C43S—H43S	0.9500
C14—C15	1.3870 (15)	C44S—C45S	1.387 (4)
C14—H14	0.9500	C44S—H44S	0.9500
C15—C16	1.4089 (13)	C45S—C46S	1.410 (3)
C15—H15	0.9500	C45S—H45S	0.9500
C18—C23	1.3962 (14)	C48S—C53S	1.397 (4)
C18—C19	1.4191 (15)	C48S—C49S	1.418 (3)
C19—C20	1.3919 (15)	C49S—C50S	1.391 (4)
C20—C21	1.4015 (18)	C50S—C51S	1.402 (4)
C20—H20	0.9500	C50S—H50S	0.9500
C21—C22	1.3885 (19)	C51S—C52S	1.387 (4)
C21—H21	0.9500	C51S—H51S	0.9500
C22—C23	1.4043 (15)	C52S—C53S	1.403 (4)
C22—H22	0.9500	C52S—H52S	0.9500
C23—H23	0.9500	C53S—H53S	0.9500
C24—C25	1.526 (2)	C54S—C55S	1.524 (5)
C24—H24A	0.9900	C54S—H54C	0.9900
C24—H24B	0.9900	C54S—H54D	0.9900
C25—H25A	0.9800	C55S—H55D	0.9800
C25—H25B	0.9800	C55S—H55E	0.9800
C25—H25C	0.9800	C55S—H55F	0.9800
O31—C38	1.2656 (12)	O1S—C8S	1.265 (3)
O32—C47	1.2380 (13)	O2S—C17S	1.241 (4)
O33—C49	1.3795 (17)	O3S—C19S	1.378 (3)
O33—C54	1.4299 (16)	O3S—C24S	1.433 (4)
O34—C56	1.2436 (13)	O4S—C26S	1.245 (4)
N31—N32	1.3098 (12)	N1S—N2S	1.306 (4)
N31—C35	1.3990 (12)	N1S—C5S	1.402 (3)
N31—H31	0.8800	N1S—H1S	0.8800
N32—C37	1.3374 (12)	N2S—C7S	1.340 (3)
N33—C47	1.3585 (14)	N3S—C17S	1.361 (4)
N33—C48	1.4053 (13)	N3S—C18S	1.403 (3)
N33—H33	0.8800	N3S—H3S	0.8800
N34—C56	1.3478 (13)	N4S—C26S	1.348 (4)
N34—H34A	0.8800	N4S—H4S1	0.8800
N34—H34B	0.8800	N4S—H4S2	0.8800
C31—C36	1.3955 (14)	C1S—C6S	1.397 (4)
C31—C32	1.4027 (14)	C1S—C2S	1.403 (4)
C31—H31A	0.9500	C1S—H1S1	0.9500
C32—C33	1.4011 (14)	C2S—C3S	1.399 (4)
C32—C56	1.5021 (13)	C2S—C26S	1.503 (3)
C33—C34	1.3875 (14)	C3S—C4S	1.388 (4)
C33—H33A	0.9500	C3S—H3S1	0.9500
C34—C35	1.3993 (14)	C4S—C5S	1.398 (4)
C34—H34	0.9500	C4S—H4S	0.9500
C35—C36	1.4026 (14)	C5S—C6S	1.401 (4)
C36—H36	0.9500	C6S—H6S	0.9500
C37—C46	1.4570 (13)	C7S—C16S	1.456 (3)
C37—C38	1.4647 (13)	C7S—C8S	1.465 (3)
C38—C39	1.4661 (13)	C8S—C9S	1.467 (3)
C39—C40	1.3686 (13)	C9S—C10S	1.368 (3)
C39—C47	1.5081 (14)	C9S—C17S	1.511 (3)
C40—C41	1.4314 (13)	C10S—C11S	1.432 (3)
C40—H40	0.9500	C10S—H10S	0.9500
C41—C46	1.4156 (13)	C11S—C16S	1.414 (3)
C41—C42	1.4175 (14)	C11S—C12S	1.417 (3)
C42—C43	1.3864 (15)	C12S—C13S	1.385 (4)
C42—H42	0.9500	C12S—H12S	0.9500
C43—C44	1.4059 (15)	C13S—C14S	1.409 (4)
C43—H43	0.9500	C13S—H13S	0.9500
C44—C45	1.3872 (14)	C14S—C15S	1.387 (4)
C44—H44	0.9500	C14S—H14S	0.9500
C45—C46	1.4088 (14)	C15S—C16S	1.410 (3)
C45—H45	0.9500	C15S—H15S	0.9500
C48—C53	1.3978 (16)	C18S—C23S	1.398 (4)
C48—C49	1.4137 (16)	C18S—C19S	1.415 (3)
C49—C50	1.3909 (17)	C19S—C20S	1.393 (4)
C50—C51	1.401 (2)	C20S—C21S	1.403 (4)
C50—H50	0.9500	C20S—H20S	0.9500
C51—C52	1.387 (2)	C21S—C22S	1.388 (4)
C51—H51	0.9500	C21S—H21S	0.9500
C52—C53	1.4020 (16)	C22S—C23S	1.403 (4)
C52—H52	0.9500	C22S—H22S	0.9500
C53—H53	0.9500	C23S—H23S	0.9500
C54—C55	1.518 (3)	C24S—C25S	1.522 (5)
C54—H54A	0.9900	C24S—H24C	0.9900
C54—H54B	0.9900	C24S—H24D	0.9900
C55—H55A	0.9800	C25S—H25D	0.9800
C55—H55B	0.9800	C25S—H25E	0.9800
C55—H55C	0.9800	C25S—H25F	0.9800

C19—O3—C24	118.72 (10)	C47S—N33S—H33S	115.4
N2—N1—C5	120.89 (9)	C48S—N33S—H33S	115.4
N2—N1—H1	119.6	C56S—N34S—H34C	120.0
C5—N1—H1	119.6	C56S—N34S—H34D	120.0
N1—N2—C7	119.58 (9)	H34C—N34S—H34D	120.0
C17—N3—C18	129.24 (9)	C36S—C31S—C32S	120.3 (3)
C17—N3—H3	115.4	C36S—C31S—H31B	119.8
C18—N3—H3	115.4	C32S—C31S—H31B	119.8
C26—N4—H4A	120.0	C33S—C32S—C31S	118.6 (3)
C26—N4—H4B	120.0	C33S—C32S—C56S	117.5 (3)
H4A—N4—H4B	120.0	C31S—C32S—C56S	123.6 (3)
C6—C1—C2	120.63 (9)	C34S—C33S—C32S	121.2 (3)
C6—C1—H1A	119.7	C34S—C33S—H33B	119.4
C2—C1—H1A	119.7	C32S—C33S—H33B	119.4
C3—C2—C1	118.84 (9)	C33S—C34S—C35S	119.2 (3)
C3—C2—C26	117.21 (9)	C33S—C34S—H34S	120.4
C1—C2—C26	123.95 (9)	C35S—C34S—H34S	120.4
C4—C3—C2	121.23 (10)	C34S—C35S—C36S	120.4 (3)
C4—C3—H3A	119.4	C34S—C35S—N31S	117.3 (3)
C2—C3—H3A	119.4	C36S—C35S—N31S	122.2 (3)
C3—C4—C5	119.44 (10)	C31S—C36S—C35S	119.3 (3)
C3—C4—H4	120.3	C31S—C36S—H36S	120.3
C5—C4—H4	120.3	C35S—C36S—H36S	120.3
C4—C5—C6	120.43 (9)	N32S—C37S—C46S	115.9 (3)
C4—C5—N1	117.18 (9)	N32S—C37S—C38S	122.7 (3)
C6—C5—N1	122.39 (9)	C46S—C37S—C38S	120.9 (2)
C1—C6—C5	119.42 (9)	O31S—C38S—C37S	120.0 (3)
C1—C6—H6	120.3	O31S—C38S—C39S	122.5 (3)
C5—C6—H6	120.3	C37S—C38S—C39S	117.5 (2)
N2—C7—C16	115.81 (8)	C40S—C39S—C38S	119.6 (3)
N2—C7—C8	123.17 (9)	C40S—C39S—C47S	117.1 (3)
C16—C7—C8	120.94 (8)	C38S—C39S—C47S	123.3 (3)
O1—C8—C7	119.82 (8)	C39S—C40S—C41S	123.8 (3)
O1—C8—C9	122.50 (9)	C39S—C40S—H40S	118.1
C7—C8—C9	117.67 (8)	C41S—C40S—H40S	118.1
C10—C9—C8	119.12 (9)	C46S—C41S—C42S	120.0 (3)
C10—C9—C17	117.21 (8)	C46S—C41S—C40S	119.4 (3)
C8—C9—C17	123.67 (8)	C42S—C41S—C40S	120.5 (3)
C9—C10—C11	124.15 (9)	C43S—C42S—C41S	120.0 (3)
C9—C10—H10	117.9	C43S—C42S—H42S	120.0
C11—C10—H10	117.9	C41S—C42S—H42S	120.0
C16—C11—C12	120.05 (9)	C42S—C43S—C44S	119.8 (3)
C16—C11—C10	119.46 (9)	C42S—C43S—H43S	120.1
C12—C11—C10	120.49 (9)	C44S—C43S—H43S	120.1
C13—C12—C11	119.90 (10)	C45S—C44S—C43S	121.0 (3)
C13—C12—H12	120.0	C45S—C44S—H44S	119.5
C11—C12—H12	120.0	C43S—C44S—H44S	119.5
C12—C13—C14	119.92 (10)	C44S—C45S—C46S	120.0 (3)
C12—C13—H13	120.0	C44S—C45S—H45S	120.0
C14—C13—H13	120.0	C46S—C45S—H45S	120.0
C15—C14—C13	120.83 (10)	C45S—C46S—C41S	119.2 (3)
C15—C14—H14	119.6	C45S—C46S—C37S	122.0 (3)
C13—C14—H14	119.6	C41S—C46S—C37S	118.8 (2)
C14—C15—C16	120.01 (9)	O32S—C47S—N33S	124.8 (4)
C14—C15—H15	120.0	O32S—C47S—C39S	121.1 (3)
C16—C15—H15	120.0	N33S—C47S—C39S	113.8 (3)
C15—C16—C11	119.26 (9)	C53S—C48S—N33S	125.4 (3)
C15—C16—C7	122.15 (9)	C53S—C48S—C49S	119.6 (3)
C11—C16—C7	118.59 (8)	N33S—C48S—C49S	115.0 (3)
O2—C17—N3	124.47 (9)	O33S—C49S—C50S	125.3 (3)
O2—C17—C9	121.12 (9)	O33S—C49S—C48S	114.0 (3)
N3—C17—C9	114.40 (8)	C50S—C49S—C48S	120.6 (3)
C23—C18—N3	125.69 (10)	C49S—C50S—C51S	119.2 (3)
C23—C18—C19	119.39 (9)	C49S—C50S—H50S	120.4
N3—C18—C19	114.91 (9)	C51S—C50S—H50S	120.4
O3—C19—C20	125.29 (11)	C52S—C51S—C50S	120.4 (3)
O3—C19—C18	114.10 (9)	C52S—C51S—H51S	119.8
C20—C19—C18	120.61 (10)	C50S—C51S—H51S	119.8
C19—C20—C21	119.31 (11)	C51S—C52S—C53S	120.7 (3)
C19—C20—H20	120.3	C51S—C52S—H52S	119.6
C21—C20—H20	120.3	C53S—C52S—H52S	119.6
C22—C21—C20	120.47 (10)	C48S—C53S—C52S	119.3 (3)
C22—C21—H21	119.8	C48S—C53S—H53S	120.4
C20—C21—H21	119.8	C52S—C53S—H53S	120.4
C21—C22—C23	120.56 (11)	O33S—C54S—C55S	106.5 (4)
C21—C22—H22	119.7	O33S—C54S—H54C	110.4
C23—C22—H22	119.7	C55S—C54S—H54C	110.4
C18—C23—C22	119.64 (11)	O33S—C54S—H54D	110.4
C18—C23—H23	120.2	C55S—C54S—H54D	110.4
C22—C23—H23	120.2	H54C—C54S—H54D	108.6
O3—C24—C25	106.18 (11)	C54S—C55S—H55D	109.5
O3—C24—H24A	110.5	C54S—C55S—H55E	109.5
C25—C24—H24A	110.5	H55D—C55S—H55E	109.5
O3—C24—H24B	110.5	C54S—C55S—H55F	109.5
C25—C24—H24B	110.5	H55D—C55S—H55F	109.5
H24A—C24—H24B	108.7	H55E—C55S—H55F	109.5
O4—C26—N4	121.86 (9)	O34S—C56S—N34S	121.6 (4)
O4—C26—C2	119.89 (9)	O34S—C56S—C32S	120.1 (3)
N4—C26—C2	118.23 (9)	N34S—C56S—C32S	118.3 (4)
C49—O33—C54	117.88 (11)	C19S—O3S—C24S	118.1 (4)
N32—N31—C35	121.23 (9)	N2S—N1S—C5S	121.3 (4)
N32—N31—H31	119.4	N2S—N1S—H1S	119.3
C35—N31—H31	119.4	C5S—N1S—H1S	119.3
N31—N32—C37	119.41 (9)	N1S—N2S—C7S	119.7 (4)
C47—N33—C48	129.20 (9)	C17S—N3S—C18S	129.0 (4)
C47—N33—H33	115.4	C17S—N3S—H3S	115.5
C48—N33—H33	115.4	C18S—N3S—H3S	115.5
C56—N34—H34A	120.0	C26S—N4S—H4S1	120.0
C56—N34—H34B	120.0	C26S—N4S—H4S2	120.0
H34A—N34—H34B	120.0	H4S1—N4S—H4S2	120.0
C36—C31—C32	120.74 (9)	C6S—C1S—C2S	120.7 (3)
C36—C31—H31A	119.6	C6S—C1S—H1S1	119.7
C32—C31—H31A	119.6	C2S—C1S—H1S1	119.7
C33—C32—C31	119.00 (9)	C3S—C2S—C1S	118.6 (3)
C33—C32—C56	117.08 (9)	C3S—C2S—C26S	117.3 (3)
C31—C32—C56	123.89 (9)	C1S—C2S—C26S	124.0 (3)
C34—C33—C32	120.95 (10)	C4S—C3S—C2S	121.5 (3)
C34—C33—H33A	119.5	C4S—C3S—H3S1	119.3
C32—C33—H33A	119.5	C2S—C3S—H3S1	119.3
C33—C34—C35	119.52 (10)	C3S—C4S—C5S	119.4 (3)
C33—C34—H34	120.2	C3S—C4S—H4S	120.3
C35—C34—H34	120.2	C5S—C4S—H4S	120.3
N31—C35—C34	117.11 (9)	C4S—C5S—C6S	120.3 (3)
N31—C35—C36	122.34 (9)	C4S—C5S—N1S	117.0 (3)
C34—C35—C36	120.54 (9)	C6S—C5S—N1S	122.7 (3)
C31—C36—C35	119.23 (9)	C1S—C6S—C5S	119.6 (3)
C31—C36—H36	120.4	C1S—C6S—H6S	120.2
C35—C36—H36	120.4	C5S—C6S—H6S	120.2
N32—C37—C46	115.85 (8)	N2S—C7S—C16S	116.0 (3)
N32—C37—C38	123.30 (9)	N2S—C7S—C8S	123.1 (3)
C46—C37—C38	120.82 (8)	C16S—C7S—C8S	120.9 (2)
O31—C38—C37	120.20 (9)	O1S—C8S—C7S	119.9 (3)
O31—C38—C39	122.04 (9)	O1S—C8S—C9S	122.5 (3)
C37—C38—C39	117.76 (8)	C7S—C8S—C9S	117.6 (2)
C40—C39—C38	119.10 (8)	C10S—C9S—C8S	119.3 (3)
C40—C39—C47	116.96 (8)	C10S—C9S—C17S	116.8 (3)
C38—C39—C47	123.93 (9)	C8S—C9S—C17S	123.8 (3)
C39—C40—C41	124.06 (9)	C9S—C10S—C11S	123.9 (3)
C39—C40—H40	118.0	C9S—C10S—H10S	118.1
C41—C40—H40	118.0	C11S—C10S—H10S	118.1
C46—C41—C42	119.96 (9)	C16S—C11S—C12S	119.9 (3)
C46—C41—C40	119.42 (9)	C16S—C11S—C10S	119.5 (3)
C42—C41—C40	120.60 (9)	C12S—C11S—C10S	120.6 (3)
C43—C42—C41	119.77 (9)	C13S—C12S—C11S	119.8 (3)
C43—C42—H42	120.1	C13S—C12S—H12S	120.1
C41—C42—H42	120.1	C11S—C12S—H12S	120.1
C42—C43—C44	119.99 (10)	C12S—C13S—C14S	119.7 (3)
C42—C43—H43	120.0	C12S—C13S—H13S	120.1
C44—C43—H43	120.0	C14S—C13S—H13S	120.1
C45—C44—C43	121.04 (9)	C15S—C14S—C13S	121.0 (3)
C45—C44—H44	119.5	C15S—C14S—H14S	119.5
C43—C44—H44	119.5	C13S—C14S—H14S	119.5
C44—C45—C46	119.85 (9)	C14S—C15S—C16S	120.0 (3)
C44—C45—H45	120.1	C14S—C15S—H15S	120.0
C46—C45—H45	120.1	C16S—C15S—H15S	120.0
C45—C46—C41	119.32 (9)	C15S—C16S—C11S	119.1 (3)
C45—C46—C37	122.18 (8)	C15S—C16S—C7S	122.1 (3)
C41—C46—C37	118.50 (8)	C11S—C16S—C7S	118.7 (2)
O32—C47—N33	124.41 (10)	O2S—C17S—N3S	124.5 (4)
O32—C47—C39	121.03 (10)	O2S—C17S—C9S	120.8 (4)
N33—C47—C39	114.56 (9)	N3S—C17S—C9S	113.9 (4)
C53—C48—N33	125.34 (10)	C23S—C18S—N3S	125.1 (3)
C53—C48—C49	119.63 (10)	C23S—C18S—C19S	119.7 (3)
N33—C48—C49	115.02 (10)	N3S—C18S—C19S	115.2 (3)
O33—C49—C50	124.90 (12)	O3S—C19S—C20S	125.0 (3)
O33—C49—C48	114.45 (10)	O3S—C19S—C18S	114.4 (3)
C50—C49—C48	120.65 (13)	C20S—C19S—C18S	120.6 (3)
C49—C50—C51	119.16 (14)	C19S—C20S—C21S	119.1 (3)
C49—C50—H50	120.4	C19S—C20S—H20S	120.5
C51—C50—H50	120.4	C21S—C20S—H20S	120.5
C52—C51—C50	120.54 (12)	C22S—C21S—C20S	120.3 (3)
C52—C51—H51	119.7	C22S—C21S—H21S	119.8
C50—C51—H51	119.7	C20S—C21S—H21S	119.8
C51—C52—C53	120.68 (13)	C21S—C22S—C23S	120.7 (3)
C51—C52—H52	119.7	C21S—C22S—H22S	119.7
C53—C52—H52	119.7	C23S—C22S—H22S	119.7
C48—C53—C52	119.33 (13)	C18S—C23S—C22S	119.3 (3)
C48—C53—H53	120.3	C18S—C23S—H23S	120.4
C52—C53—H53	120.3	C22S—C23S—H23S	120.4
O33—C54—C55	106.93 (13)	O3S—C24S—C25S	106.7 (4)
O33—C54—H54A	110.3	O3S—C24S—H24C	110.4
C55—C54—H54A	110.3	C25S—C24S—H24C	110.4
O33—C54—H54B	110.3	O3S—C24S—H24D	110.4
C55—C54—H54B	110.3	C25S—C24S—H24D	110.4
H54A—C54—H54B	108.6	H24C—C24S—H24D	108.6
O34—C56—N34	122.12 (9)	C24S—C25S—H25D	109.5
O34—C56—C32	119.80 (9)	C24S—C25S—H25E	109.5
N34—C56—C32	118.08 (9)	H25D—C25S—H25E	109.5
C49S—O33S—C54S	118.6 (5)	C24S—C25S—H25F	109.5
N32S—N31S—C35S	120.1 (4)	H25D—C25S—H25F	109.5
N32S—N31S—H31S	120.0	H25E—C25S—H25F	109.5
C35S—N31S—H31S	120.0	O4S—C26S—N4S	121.9 (4)
N31S—N32S—C37S	119.3 (4)	O4S—C26S—C2S	119.9 (4)
C47S—N33S—C48S	129.2 (4)	N4S—C26S—C2S	118.3 (4)

(model2) top

Crystal data top

C₂₆H₂₂N₄O₄	F(000) = 3808
M_r = 454.48	D_x = 1.435 Mg m⁻³
Monoclinic, P2₁/a	Synchrotron radiation, λ = 0.70826 Å
Hall symbol: -P 2yab	Cell parameters from 49256 reflections
a = 14.4270 (4) Å	θ = 1.5–41.1°
b = 24.7749 (3) Å	µ = 0.10 mm⁻¹
c = 25.0108 (6) Å	T = 100 K
β = 109.786 (2)°	Prism, red
V = 8411.8 (3) Å³	0.30 × 0.15 × 0.15 mm
Z = 16

Data collection top

KM6 SNBL, Onyx CCD diffractometer	55249 independent reflections
Radiation source: synchrotron	28314 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.085
Detector resolution: 8.2896 pixels mm^-1	θ_max = 41.1°, θ_min = 1.7°
ω scans	h = −26→26
Absorption correction: multi-scan (Agilent Technologies, 2012)	k = −45→45
T_min = 0.641, T_max = 1.000	l = −46→45
405722 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.186	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.589	H-atom parameters constrained
S = 2.03	w = 1/[σ²(F_o²) + (0.2P)²] where P = (F_o² + 2F_c²)/3
55249 reflections	(Δ/σ)_max = 0.006
1435 parameters	Δρ_max = 1.20 e Å⁻³
1320 restraints	Δρ_min = −1.90 e Å⁻³

Crystal data top

C₂₆H₂₂N₄O₄	V = 8411.8 (3) Å³
M_r = 454.48	Z = 16
Monoclinic, P2₁/a	Synchrotron radiation, λ = 0.70826 Å
a = 14.4270 (4) Å	µ = 0.10 mm⁻¹
b = 24.7749 (3) Å	T = 100 K
c = 25.0108 (6) Å	0.30 × 0.15 × 0.15 mm
β = 109.786 (2)°

Data collection top

KM6 SNBL, Onyx CCD diffractometer	55249 independent reflections
Absorption correction: multi-scan (Agilent Technologies, 2012)	28314 reflections with I > 2σ(I)
T_min = 0.641, T_max = 1.000	R_int = 0.085
405722 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.186	1320 restraints
wR(F²) = 0.589	H-atom parameters constrained
S = 2.03	Δρ_max = 1.20 e Å⁻³
55249 reflections	Δρ_min = −1.90 e Å⁻³
1435 parameters

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
O501	0.00047 (13)	0.20184 (5)	0.34454 (6)	0.0288 (3)
O502	−0.03993 (14)	0.30260 (5)	0.47087 (5)	0.0339 (4)
O503	0.00806 (13)	0.11380 (5)	0.43768 (6)	0.0321 (3)
O504	0.01668 (13)	0.00840 (5)	0.07280 (6)	0.0308 (3)
N501	0.01260 (16)	0.19517 (5)	0.24595 (7)	0.0310 (4)
H501	0.0086	0.1793	0.2766	0.037*
N502	0.01921 (12)	0.24785 (5)	0.24483 (6)	0.0223 (3)
N503	−0.01549 (13)	0.21588 (5)	0.44545 (5)	0.0230 (3)
H503	−0.0043	0.1973	0.4182	0.028*
N504	−0.01234 (15)	0.07725 (6)	0.00945 (6)	0.0297 (4)
H50A	−0.0144	0.0553	−0.0186	0.036*
H50B	−0.0210	0.1121	0.0031	0.036*
C501	0.01923 (16)	0.15245 (6)	0.10485 (7)	0.0260 (4)
H50C	0.0262	0.1675	0.0715	0.031*
C502	0.00656 (17)	0.09663 (6)	0.10835 (7)	0.0276 (4)
C503	−0.0033 (3)	0.07517 (7)	0.15779 (9)	0.0518 (8)
H50D	−0.0111	0.0373	0.1606	0.062*
C504	−0.0018 (3)	0.10834 (7)	0.20289 (10)	0.0547 (9)
H504	−0.0099	0.0934	0.2360	0.066*
C505	0.01181 (18)	0.16368 (6)	0.19922 (7)	0.0291 (4)
C506	0.02168 (17)	0.18619 (6)	0.15008 (7)	0.0269 (4)
H506	0.0300	0.2240	0.1475	0.032*
C507	0.01467 (13)	0.27680 (5)	0.28911 (6)	0.0195 (3)
C508	0.00095 (14)	0.25265 (6)	0.33938 (6)	0.0200 (3)
C509	−0.01096 (14)	0.28915 (5)	0.38278 (6)	0.0212 (3)
C510	−0.01100 (16)	0.34369 (6)	0.37408 (6)	0.0250 (4)
H510	−0.0218	0.3667	0.4017	0.030*
C511	0.00431 (16)	0.36820 (6)	0.32581 (6)	0.0239 (3)
C512	0.00450 (19)	0.42497 (6)	0.32043 (7)	0.0315 (5)
H512	−0.0085	0.4472	0.3480	0.038*
C513	0.0237 (2)	0.44814 (7)	0.27485 (8)	0.0371 (5)
H513	0.0240	0.4863	0.2712	0.044*
C514	0.04280 (19)	0.41506 (6)	0.23381 (7)	0.0328 (5)
H514	0.0574	0.4312	0.2031	0.039*
C515	0.04053 (16)	0.35935 (6)	0.23767 (6)	0.0241 (3)
H515	0.0527	0.3375	0.2095	0.029*
C516	0.02011 (14)	0.33500 (5)	0.28359 (6)	0.0206 (3)
C517	−0.02403 (15)	0.27016 (6)	0.43712 (6)	0.0230 (3)
C518	−0.02198 (14)	0.18517 (6)	0.49119 (6)	0.0227 (3)
C519	−0.00953 (16)	0.12868 (6)	0.48656 (7)	0.0272 (4)
C520	−0.01625 (18)	0.09369 (8)	0.52840 (8)	0.0323 (4)
H520	−0.0084	0.0559	0.5249	0.039*
C521	−0.03463 (17)	0.11452 (8)	0.57590 (8)	0.0338 (5)
H521	−0.0393	0.0907	0.6047	0.041*
C522	−0.04614 (17)	0.16983 (8)	0.58127 (8)	0.0320 (4)
H522	−0.0585	0.1836	0.6137	0.038*
C523	−0.03957 (15)	0.20548 (7)	0.53895 (7)	0.0260 (3)
H523	−0.0471	0.2432	0.5428	0.031*
C524	0.0051 (2)	0.05737 (7)	0.42420 (10)	0.0361 (5)
H52A	−0.0564	0.0408	0.4258	0.043*
H52B	0.0620	0.0384	0.4514	0.043*
C525	0.0092 (2)	0.05394 (9)	0.36408 (10)	0.0411 (5)
H52C	−0.0482	0.0724	0.3376	0.062*
H52D	0.0086	0.0160	0.3530	0.062*
H52E	0.0696	0.0712	0.3630	0.062*
C526	0.00408 (16)	0.05755 (6)	0.06200 (7)	0.0262 (4)
O801	0.00656 (12)	0.29823 (5)	0.84542 (5)	0.0262 (3)
O802	−0.03166 (15)	0.19751 (5)	0.97227 (6)	0.0360 (4)
O803	0.01218 (13)	0.38714 (5)	0.93935 (6)	0.0310 (3)
O804	0.01295 (13)	0.49126 (5)	0.57190 (6)	0.0293 (3)
N801	0.01584 (16)	0.30483 (5)	0.74619 (6)	0.0301 (4)
H801	0.0135	0.3209	0.7771	0.036*
N802	0.02292 (12)	0.25215 (5)	0.74519 (6)	0.0216 (3)
N803	−0.01068 (13)	0.28445 (5)	0.94622 (6)	0.0224 (3)
H803	0.0004	0.3032	0.9191	0.027*
N804	−0.01510 (14)	0.42253 (6)	0.50835 (6)	0.0275 (3)
H80A	−0.0173	0.4446	0.4804	0.033*
H80B	−0.0234	0.3876	0.5019	0.033*
C801	0.01688 (15)	0.34720 (6)	0.60391 (6)	0.0233 (3)
H80C	0.0231	0.3322	0.5704	0.028*
C802	0.00342 (16)	0.40291 (6)	0.60721 (6)	0.0244 (4)
C803	−0.0066 (2)	0.42436 (7)	0.65670 (8)	0.0443 (7)
H80D	−0.0156	0.4621	0.6593	0.053*
C804	−0.0036 (3)	0.39125 (7)	0.70207 (9)	0.0493 (8)
H804	−0.0121	0.4062	0.7351	0.059*
C805	0.01191 (17)	0.33599 (6)	0.69878 (7)	0.0267 (4)
C806	0.02118 (16)	0.31355 (6)	0.64951 (7)	0.0251 (4)
H806	0.0303	0.2758	0.6471	0.030*
C807	0.01921 (13)	0.22333 (5)	0.78959 (6)	0.0193 (3)
C808	0.00606 (14)	0.24756 (6)	0.84000 (6)	0.0200 (3)
C809	−0.00466 (15)	0.21115 (6)	0.88376 (6)	0.0214 (3)
C810	−0.00415 (17)	0.15664 (6)	0.87545 (7)	0.0262 (4)
H810	−0.0135	0.1337	0.9036	0.031*
C811	0.00971 (16)	0.13206 (6)	0.82677 (7)	0.0244 (3)
C812	0.0099 (2)	0.07521 (6)	0.82161 (8)	0.0351 (5)
H812	−0.0017	0.0531	0.8497	0.042*
C813	0.0271 (2)	0.05190 (7)	0.77539 (9)	0.0407 (6)
H813	0.0273	0.0137	0.7718	0.049*
C814	0.0442 (2)	0.08489 (7)	0.73369 (8)	0.0348 (5)
H814	0.0570	0.0687	0.7025	0.042*
C815	0.04241 (16)	0.14058 (6)	0.73758 (7)	0.0249 (3)
H815	0.0534	0.1623	0.7090	0.030*
C816	0.02417 (14)	0.16507 (5)	0.78410 (6)	0.0212 (3)
C817	−0.01813 (16)	0.23027 (6)	0.93794 (7)	0.0241 (3)
C818	−0.01809 (14)	0.31490 (6)	0.99199 (6)	0.0223 (3)
C819	−0.00598 (16)	0.37135 (6)	0.98783 (7)	0.0254 (3)
C820	−0.01353 (18)	0.40595 (8)	1.02979 (8)	0.0316 (4)
H820	−0.0061	0.4438	1.0265	0.038*
C821	−0.03219 (17)	0.38465 (8)	1.07689 (8)	0.0332 (4)
H821	−0.0372	0.4082	1.1058	0.040*
C822	−0.04355 (17)	0.32919 (8)	1.08187 (7)	0.0312 (4)
H822	−0.0562	0.3151	1.1141	0.037*
C823	−0.03637 (15)	0.29399 (7)	1.03931 (7)	0.0258 (3)
H823	−0.0439	0.2562	1.0427	0.031*
C824	0.0095 (2)	0.44362 (7)	0.92655 (10)	0.0367 (5)
H82A	0.0671	0.4622	0.9536	0.044*
H82B	−0.0513	0.4602	0.9292	0.044*
C825	0.0115 (2)	0.44837 (9)	0.86610 (11)	0.0406 (5)
H82C	0.0118	0.4866	0.8560	0.061*
H82D	−0.0469	0.4308	0.8397	0.061*
H82E	0.0709	0.4308	0.8638	0.061*
C826	0.00085 (15)	0.44209 (6)	0.56093 (6)	0.0233 (3)
O601	−0.2425 (2)	0.78076 (7)	0.09671 (9)	0.0288 (4)	0.6478 (7)
O602	−0.30014 (18)	0.88204 (8)	0.21789 (8)	0.0279 (4)	0.6478 (7)
O603	−0.2450 (3)	0.69362 (9)	0.18827 (14)	0.0416 (8)	0.6478 (7)
O604	−0.2349 (2)	0.58631 (7)	−0.17641 (9)	0.0369 (5)	0.6478 (7)
N601	−0.2255 (2)	0.77357 (8)	−0.00048 (9)	0.0231 (4)	0.6478 (7)
H601	−0.2243	0.7578	0.0313	0.028*	0.6478 (7)
N602	−0.2242 (2)	0.82623 (8)	−0.00306 (9)	0.0258 (4)	0.6478 (7)
N603	−0.2716 (2)	0.79541 (8)	0.19431 (9)	0.0269 (4)	0.6478 (7)
H603	−0.2615	0.7765	0.1670	0.032*	0.6478 (7)
N604	−0.2670 (2)	0.65520 (10)	−0.23954 (9)	0.0330 (5)	0.6478 (7)
H60A	−0.2744	0.6330	−0.2681	0.040*	0.6478 (7)
H60B	−0.2740	0.6902	−0.2456	0.040*	0.6478 (7)
C601	−0.2318 (3)	0.73059 (9)	−0.14385 (10)	0.0354 (7)	0.6478 (7)
H60C	−0.2310	0.7458	−0.1786	0.042*	0.6478 (7)
C602	−0.2388 (2)	0.67457 (8)	−0.13918 (8)	0.0248 (5)	0.6478 (7)
C603	−0.2391 (3)	0.65302 (9)	−0.08779 (9)	0.0294 (5)	0.6478 (7)
H60D	−0.2421	0.6150	−0.0838	0.035*	0.6478 (7)
C604	−0.2352 (3)	0.68625 (8)	−0.04218 (10)	0.0297 (6)	0.6478 (7)
H604	−0.2369	0.6710	−0.0077	0.036*	0.6478 (7)
C605	−0.2288 (2)	0.74197 (8)	−0.04748 (9)	0.0238 (4)	0.6478 (7)
C606	−0.2258 (3)	0.76439 (9)	−0.09820 (10)	0.0342 (6)	0.6478 (7)
H606	−0.2197	0.8023	−0.1015	0.041*	0.6478 (7)
C607	−0.2328 (3)	0.85570 (8)	0.03999 (10)	0.0259 (5)	0.6478 (7)
C608	−0.2451 (3)	0.83183 (8)	0.09087 (10)	0.0263 (5)	0.6478 (7)
C609	−0.2666 (2)	0.86831 (8)	0.13131 (10)	0.0250 (4)	0.6478 (7)
C610	−0.2669 (2)	0.92280 (8)	0.12230 (9)	0.0225 (4)	0.6478 (7)
H610	−0.2781	0.9459	0.1498	0.027*	0.6478 (7)
C611	−0.2516 (2)	0.94723 (8)	0.07423 (10)	0.0233 (4)	0.6478 (7)
C612	−0.2527 (3)	1.00402 (9)	0.06829 (11)	0.0288 (5)	0.6478 (7)
H612	−0.2635	1.0264	0.0965	0.035*	0.6478 (7)
C613	−0.2378 (3)	1.02704 (9)	0.02137 (12)	0.0329 (6)	0.6478 (7)
H613	−0.2414	1.0651	0.0165	0.039*	0.6478 (7)
C614	−0.2174 (3)	0.99387 (9)	−0.01918 (11)	0.0313 (6)	0.6478 (7)
H614	−0.2042	1.0099	−0.0504	0.038*	0.6478 (7)
C615	−0.2163 (3)	0.93820 (9)	−0.01407 (10)	0.0279 (5)	0.6478 (7)
H615	−0.2037	0.9163	−0.0421	0.033*	0.6478 (7)
C616	−0.2338 (2)	0.91395 (8)	0.03271 (10)	0.0249 (5)	0.6478 (7)
C617	−0.2817 (2)	0.84953 (8)	0.18506 (9)	0.0233 (5)	0.6478 (7)
C618	−0.2751 (3)	0.76540 (8)	0.24123 (10)	0.0292 (5)	0.6478 (7)
C619	−0.2626 (3)	0.70880 (9)	0.23691 (12)	0.0311 (6)	0.6478 (7)
C620	−0.2656 (3)	0.67448 (11)	0.28012 (13)	0.0389 (7)	0.6478 (7)
H620	−0.2557	0.6368	0.2775	0.047*	0.6478 (7)
C621	−0.2834 (3)	0.69564 (12)	0.32755 (13)	0.0388 (7)	0.6478 (7)
H621	−0.2877	0.6721	0.3566	0.047*	0.6478 (7)
C622	−0.2948 (3)	0.75102 (12)	0.33253 (12)	0.0347 (6)	0.6478 (7)
H622	−0.3051	0.7651	0.3654	0.042*	0.6478 (7)
C623	−0.2913 (3)	0.78620 (10)	0.28916 (11)	0.0314 (6)	0.6478 (7)
H623	−0.2998	0.8239	0.2925	0.038*	0.6478 (7)
C624	−0.2403 (3)	0.63711 (11)	0.17674 (14)	0.0387 (7)	0.6478 (7)
H62A	−0.2980	0.6180	0.1805	0.046*	0.6478 (7)
H62B	−0.1796	0.6209	0.2036	0.046*	0.6478 (7)
C625	−0.2401 (4)	0.63319 (15)	0.11573 (16)	0.0459 (8)	0.6478 (7)
H62C	−0.3024	0.6472	0.0895	0.069*	0.6478 (7)
H62D	−0.2324	0.5954	0.1065	0.069*	0.6478 (7)
H62E	−0.1853	0.6545	0.1121	0.069*	0.6478 (7)
C626	−0.2451 (3)	0.63556 (9)	−0.18623 (9)	0.0295 (5)	0.6478 (7)
O701	−0.2522 (2)	0.87757 (7)	0.59248 (9)	0.0345 (5)	0.6478 (7)
O702	−0.2674 (2)	0.77753 (8)	0.72618 (8)	0.0277 (4)	0.6478 (7)
O703	−0.2386 (3)	0.96780 (8)	0.68722 (10)	0.0449 (6)	0.6478 (7)
O704	−0.2383 (2)	1.06914 (8)	0.32022 (9)	0.0357 (5)	0.6478 (7)
N701	−0.2464 (2)	0.88284 (8)	0.49277 (9)	0.0266 (4)	0.6478 (7)
H701	−0.2528	0.8988	0.5227	0.032*	0.6478 (7)
N702	−0.2340 (2)	0.83039 (8)	0.49328 (9)	0.0285 (5)	0.6478 (7)
N703	−0.2557 (2)	0.86454 (8)	0.69678 (10)	0.0312 (5)	0.6478 (7)
H703	−0.2513	0.8831	0.6677	0.037*	0.6478 (7)
N704	−0.2554 (3)	1.00042 (10)	0.25782 (10)	0.0320 (5)	0.6478 (7)
H70A	−0.2537	1.0226	0.2307	0.038*	0.6478 (7)
H70B	−0.2621	0.9655	0.2513	0.038*	0.6478 (7)
C701	−0.2322 (3)	0.92545 (9)	0.35340 (11)	0.0324 (6)	0.6478 (7)
H70C	−0.2210	0.9105	0.3212	0.039*	0.6478 (7)
C702	−0.2508 (3)	0.98096 (8)	0.35484 (9)	0.0271 (5)	0.6478 (7)
C703	−0.2676 (3)	1.00218 (9)	0.40256 (10)	0.0290 (5)	0.6478 (7)
H70D	−0.2794	1.0398	0.4042	0.035*	0.6478 (7)
C704	−0.2674 (3)	0.96907 (9)	0.44780 (10)	0.0294 (5)	0.6478 (7)
H704	−0.2793	0.9840	0.4799	0.035*	0.6478 (7)
C705	−0.2495 (2)	0.91387 (8)	0.44540 (10)	0.0254 (5)	0.6478 (7)
C706	−0.2300 (3)	0.89205 (9)	0.39863 (11)	0.0324 (6)	0.6478 (7)
H706	−0.2154	0.8547	0.3978	0.039*	0.6478 (7)
C707	−0.2325 (3)	0.80198 (8)	0.53916 (10)	0.0288 (5)	0.6478 (7)
C708	−0.2432 (3)	0.82660 (8)	0.59013 (10)	0.0292 (5)	0.6478 (7)
C709	−0.2484 (3)	0.79063 (8)	0.63556 (9)	0.0272 (5)	0.6478 (7)
C710	−0.2459 (2)	0.73604 (8)	0.62779 (9)	0.0237 (4)	0.6478 (7)
H710	−0.2537	0.7132	0.6565	0.028*	0.6478 (7)
C711	−0.2323 (2)	0.71111 (8)	0.57954 (9)	0.0215 (4)	0.6478 (7)
C712	−0.2283 (2)	0.65430 (8)	0.57557 (10)	0.0251 (5)	0.6478 (7)
H712	−0.2383	0.6322	0.6042	0.030*	0.6478 (7)
C713	−0.2098 (3)	0.63075 (9)	0.52974 (11)	0.0258 (5)	0.6478 (7)
H713	−0.2076	0.5926	0.5269	0.031*	0.6478 (7)
C714	−0.1942 (3)	0.66366 (9)	0.48758 (11)	0.0270 (5)	0.6478 (7)
H714	−0.1793	0.6474	0.4571	0.032*	0.6478 (7)
C715	−0.2005 (3)	0.71936 (9)	0.48999 (11)	0.0267 (5)	0.6478 (7)
H715	−0.1909	0.7410	0.4609	0.032*	0.6478 (7)
C716	−0.2210 (2)	0.74390 (8)	0.53562 (9)	0.0249 (5)	0.6478 (7)
C717	−0.2545 (3)	0.80984 (9)	0.69131 (11)	0.0257 (6)	0.6478 (7)
C718	−0.2629 (3)	0.89557 (9)	0.74215 (10)	0.0327 (6)	0.6478 (7)
C719	−0.2554 (3)	0.95207 (9)	0.73610 (12)	0.0382 (7)	0.6478 (7)
C720	−0.2641 (3)	0.98719 (11)	0.77761 (14)	0.0459 (8)	0.6478 (7)
H720	−0.2580	1.0251	0.7738	0.055*	0.6478 (7)
C721	−0.2821 (4)	0.96594 (13)	0.82511 (14)	0.0500 (10)	0.6478 (7)
H721	−0.2885	0.9897	0.8535	0.060*	0.6478 (7)
C722	−0.2906 (3)	0.91070 (12)	0.83116 (12)	0.0396 (7)	0.6478 (7)
H722	−0.3026	0.8969	0.8637	0.048*	0.6478 (7)
C723	−0.2816 (3)	0.87497 (11)	0.78966 (11)	0.0345 (6)	0.6478 (7)
H723	−0.2881	0.8372	0.7937	0.041*	0.6478 (7)
C724	−0.2521 (3)	1.02379 (12)	0.67149 (15)	0.0420 (8)	0.6478 (7)
H72A	−0.1986	1.0458	0.6977	0.050*	0.6478 (7)
H72B	−0.3159	1.0370	0.6731	0.050*	0.6478 (7)
C725	−0.2501 (4)	1.02772 (17)	0.61112 (17)	0.0511 (9)	0.6478 (7)
H72C	−0.1935	1.0075	0.6084	0.077*	0.6478 (7)
H72D	−0.2445	1.0657	0.6016	0.077*	0.6478 (7)
H72E	−0.3110	1.0125	0.5846	0.077*	0.6478 (7)
C726	−0.2478 (3)	1.02002 (9)	0.30961 (10)	0.0297 (5)	0.6478 (7)
O6S1	−0.2609 (4)	0.62219 (11)	0.09002 (15)	0.0288 (4)	0.3522 (7)
O6S2	−0.2713 (4)	0.72237 (14)	0.22530 (16)	0.0279 (4)	0.3522 (7)
O6S3	−0.2464 (4)	0.53166 (13)	0.18550 (17)	0.0416 (8)	0.3522 (7)
O6S4	−0.2441 (4)	0.43026 (12)	−0.18128 (17)	0.0369 (5)	0.3522 (7)
N6S1	−0.2527 (4)	0.61665 (11)	−0.00870 (13)	0.0231 (4)	0.3522 (7)
H6S1	−0.2594	0.6007	0.0212	0.028*	0.3522 (7)
N6S2	−0.2401 (4)	0.66907 (11)	−0.00810 (13)	0.0258 (4)	0.3522 (7)
N6S3	−0.2629 (4)	0.63526 (12)	0.19519 (16)	0.0269 (4)	0.3522 (7)
H6S3	−0.2583	0.6167	0.1662	0.032*	0.3522 (7)
N6S4	−0.2575 (5)	0.49919 (17)	−0.24290 (16)	0.0330 (5)	0.3522 (7)
H6S2	−0.2535	0.4772	−0.2696	0.040*	0.3522 (7)
H6S4	−0.2641	0.5341	−0.2494	0.040*	0.3522 (7)
C6S1	−0.2368 (6)	0.57368 (13)	−0.14767 (18)	0.0354 (7)	0.3522 (7)
H6S5	−0.2243	0.5885	−0.1796	0.042*	0.3522 (7)
C6S2	−0.2571 (4)	0.51837 (12)	−0.14661 (14)	0.0248 (5)	0.3522 (7)
C6S3	−0.2745 (5)	0.49726 (13)	−0.09912 (16)	0.0294 (5)	0.3522 (7)
H6S6	−0.2863	0.4597	−0.0975	0.035*	0.3522 (7)
C6S4	−0.2749 (5)	0.53036 (12)	−0.05407 (16)	0.0297 (6)	0.3522 (7)
H6S7	−0.2882	0.5156	−0.0224	0.036*	0.3522 (7)
C6S5	−0.2557 (4)	0.58543 (12)	−0.05598 (15)	0.0238 (4)	0.3522 (7)
C6S6	−0.2348 (5)	0.60703 (13)	−0.10241 (17)	0.0342 (6)	0.3522 (7)
H6S8	−0.2192	0.6442	−0.1030	0.041*	0.3522 (7)
C6S7	−0.2386 (4)	0.69764 (10)	0.03762 (14)	0.0259 (5)	0.3522 (7)
C6S8	−0.2499 (5)	0.67299 (11)	0.08849 (15)	0.0263 (5)	0.3522 (7)
C6S9	−0.2543 (4)	0.70897 (11)	0.13406 (14)	0.0250 (4)	0.3522 (7)
C10S	−0.2500 (4)	0.76365 (11)	0.12702 (15)	0.0225 (4)	0.3522 (7)
H10S	−0.2558	0.7864	0.1563	0.027*	0.3522 (7)
C11S	−0.2373 (4)	0.78858 (11)	0.07833 (16)	0.0233 (4)	0.3522 (7)
C12S	−0.2315 (5)	0.84539 (12)	0.07489 (19)	0.0288 (5)	0.3522 (7)
H12S	−0.2417	0.8675	0.1035	0.035*	0.3522 (7)
C13S	−0.2108 (6)	0.86888 (14)	0.0298 (2)	0.0329 (6)	0.3522 (7)
H13S	−0.2077	0.9071	0.0272	0.039*	0.3522 (7)
C14S	−0.1945 (5)	0.83587 (14)	−0.0122 (2)	0.0313 (6)	0.3522 (7)
H14S	−0.1784	0.8520	−0.0423	0.038*	0.3522 (7)
C15S	−0.2017 (5)	0.78018 (14)	−0.0100 (2)	0.0279 (5)	0.3522 (7)
H15S	−0.1910	0.7585	−0.0386	0.033*	0.3522 (7)
C16S	−0.2250 (4)	0.75562 (10)	0.03489 (15)	0.0249 (5)	0.3522 (7)
C17S	−0.2625 (8)	0.68985 (13)	0.1894 (2)	0.0233 (5)	0.3522 (7)
C18S	−0.2694 (5)	0.60415 (12)	0.24061 (17)	0.0292 (5)	0.3522 (7)
C19S	−0.2637 (5)	0.54768 (12)	0.23418 (18)	0.0311 (6)	0.3522 (7)
C20S	−0.2717 (6)	0.51269 (15)	0.2760 (2)	0.0389 (7)	0.3522 (7)
H20S	−0.2640	0.4749	0.2726	0.047*	0.3522 (7)
C21S	−0.2911 (6)	0.53386 (18)	0.3230 (2)	0.0388 (7)	0.3522 (7)
H21S	−0.3019	0.5101	0.3501	0.047*	0.3522 (7)
C22S	−0.2949 (5)	0.58941 (17)	0.33031 (19)	0.0347 (6)	0.3522 (7)
H22S	−0.3027	0.6033	0.3639	0.042*	0.3522 (7)
C23S	−0.2873 (5)	0.62500 (15)	0.28831 (18)	0.0314 (6)	0.3522 (7)
H23S	−0.2942	0.6628	0.2922	0.038*	0.3522 (7)
C24S	−0.2591 (7)	0.47550 (17)	0.1705 (2)	0.0387 (7)	0.3522 (7)
H24A	−0.3226	0.4622	0.1724	0.046*	0.3522 (7)
H24B	−0.2051	0.4539	0.1969	0.046*	0.3522 (7)
C25S	−0.2573 (7)	0.4711 (3)	0.1099 (2)	0.0459 (8)	0.3522 (7)
H25A	−0.3226	0.4799	0.0829	0.069*	0.3522 (7)
H25B	−0.2396	0.4342	0.1030	0.069*	0.3522 (7)
H25C	−0.2086	0.4964	0.1050	0.069*	0.3522 (7)
C26S	−0.2535 (5)	0.47933 (13)	−0.19174 (15)	0.0295 (5)	0.3522 (7)
O7S1	−0.2360 (4)	0.71829 (11)	0.59810 (17)	0.0345 (5)	0.3522 (7)
O7S2	−0.3002 (3)	0.61743 (13)	0.71766 (14)	0.0277 (4)	0.3522 (7)
O7S3	−0.2370 (7)	0.80541 (16)	0.6903 (2)	0.0449 (6)	0.3522 (7)
O7S4	−0.2302 (4)	0.91341 (12)	0.32484 (16)	0.0357 (5)	0.3522 (7)
N7S1	−0.2184 (5)	0.72588 (12)	0.50113 (16)	0.0266 (4)	0.3522 (7)
H7S1	−0.2159	0.7417	0.5331	0.032*	0.3522 (7)
N7S2	−0.2180 (4)	0.67305 (12)	0.49830 (16)	0.0285 (5)	0.3522 (7)
N7S3	−0.2688 (4)	0.70378 (12)	0.69445 (15)	0.0312 (5)	0.3522 (7)
H7S3	−0.2576	0.7226	0.6674	0.037*	0.3522 (7)
N7S4	−0.2644 (4)	0.84494 (16)	0.26122 (13)	0.0320 (5)	0.3522 (7)
H7S2	−0.2729	0.8674	0.2327	0.038*	0.3522 (7)
H7S4	−0.2714	0.8100	0.2549	0.038*	0.3522 (7)
C7S1	−0.2270 (6)	0.76890 (12)	0.35704 (17)	0.0324 (6)	0.3522 (7)
H7S5	−0.2266	0.7537	0.3223	0.039*	0.3522 (7)
C7S2	−0.2340 (5)	0.82500 (12)	0.36181 (14)	0.0271 (5)	0.3522 (7)
C7S3	−0.2355 (5)	0.84632 (13)	0.41316 (15)	0.0290 (5)	0.3522 (7)
H7S6	−0.2398	0.8843	0.4170	0.035*	0.3522 (7)
C7S4	−0.2311 (5)	0.81309 (12)	0.45887 (15)	0.0294 (5)	0.3522 (7)
H7S7	−0.2335	0.8282	0.4933	0.035*	0.3522 (7)
C7S5	−0.2229 (4)	0.75738 (12)	0.45375 (14)	0.0254 (5)	0.3522 (7)
C7S6	−0.2208 (5)	0.73509 (13)	0.40278 (16)	0.0324 (6)	0.3522 (7)
H7S8	−0.2153	0.6971	0.3993	0.039*	0.3522 (7)
C7S7	−0.2283 (5)	0.64348 (11)	0.54082 (17)	0.0288 (5)	0.3522 (7)
C7S8	−0.2384 (5)	0.66721 (12)	0.59236 (17)	0.0292 (5)	0.3522 (7)
C7S9	−0.2658 (5)	0.63099 (11)	0.63105 (16)	0.0272 (5)	0.3522 (7)
CS10	−0.2676 (4)	0.57653 (11)	0.62173 (15)	0.0237 (4)	0.3522 (7)
HS10	−0.2791	0.5534	0.6492	0.028*	0.3522 (7)
CS11	−0.2532 (4)	0.55217 (11)	0.57333 (14)	0.0215 (4)	0.3522 (7)
CS12	−0.2581 (4)	0.49544 (12)	0.56640 (17)	0.0251 (5)	0.3522 (7)
HS12	−0.2712	0.4733	0.5940	0.030*	0.3522 (7)
CS13	−0.2439 (4)	0.47218 (13)	0.51927 (17)	0.0258 (5)	0.3522 (7)
HS13	−0.2494	0.4342	0.5139	0.031*	0.3522 (7)
CS14	−0.2213 (5)	0.50513 (14)	0.47936 (17)	0.0270 (5)	0.3522 (7)
HS14	−0.2085	0.4889	0.4481	0.032*	0.3522 (7)
CS15	−0.2174 (4)	0.56081 (13)	0.48511 (16)	0.0267 (5)	0.3522 (7)
HS15	−0.2043	0.5826	0.4572	0.032*	0.3522 (7)
CS16	−0.2330 (4)	0.58526 (10)	0.53236 (15)	0.0249 (5)	0.3522 (7)
CS17	−0.2803 (4)	0.64966 (12)	0.68501 (15)	0.0257 (6)	0.3522 (7)
CS18	−0.2723 (5)	0.73366 (13)	0.74138 (17)	0.0327 (6)	0.3522 (7)
CS19	−0.2535 (7)	0.78982 (14)	0.7391 (2)	0.0382 (7)	0.3522 (7)
CS20	−0.2587 (6)	0.82411 (16)	0.7819 (2)	0.0459 (8)	0.3522 (7)
HS20	−0.2476	0.8617	0.7799	0.055*	0.3522 (7)
CS21	−0.2804 (7)	0.80272 (19)	0.8280 (2)	0.0500 (10)	0.3522 (7)
HS21	−0.2845	0.8261	0.8573	0.060*	0.3522 (7)
CS22	−0.2960 (5)	0.74763 (19)	0.83165 (19)	0.0396 (7)	0.3522 (7)
HS22	−0.3094	0.7336	0.8636	0.048*	0.3522 (7)
CS23	−0.2923 (5)	0.71264 (16)	0.78818 (18)	0.0345 (6)	0.3522 (7)
HS23	−0.3031	0.6750	0.7906	0.041*	0.3522 (7)
CS24	−0.2303 (6)	0.86172 (18)	0.6793 (3)	0.0420 (8)	0.3522 (7)
HS2A	−0.1694	0.8773	0.7065	0.050*	0.3522 (7)
HS2B	−0.2877	0.8814	0.6829	0.050*	0.3522 (7)
CS25	−0.2288 (7)	0.8660 (3)	0.6187 (3)	0.0511 (9)	0.3522 (7)
HS2C	−0.1715	0.8465	0.6158	0.077*	0.3522 (7)
HS2D	−0.2246	0.9041	0.6090	0.077*	0.3522 (7)
HS2E	−0.2892	0.8502	0.5922	0.077*	0.3522 (7)
CS26	−0.2405 (5)	0.86414 (13)	0.31490 (14)	0.0297 (5)	0.3522 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O501	0.0598 (10)	0.0074 (4)	0.0253 (6)	−0.0003 (5)	0.0224 (6)	0.0007 (4)
O502	0.0755 (12)	0.0127 (5)	0.0190 (5)	−0.0015 (6)	0.0235 (6)	−0.0009 (4)
O503	0.0608 (10)	0.0112 (5)	0.0273 (6)	−0.0024 (6)	0.0186 (6)	0.0015 (4)
O504	0.0631 (10)	0.0103 (5)	0.0214 (5)	−0.0018 (5)	0.0174 (6)	−0.0044 (4)
N501	0.0674 (12)	0.0099 (5)	0.0252 (7)	−0.0029 (6)	0.0280 (7)	−0.0029 (5)
N502	0.0405 (8)	0.0085 (5)	0.0214 (6)	−0.0012 (5)	0.0151 (6)	−0.0027 (4)
N503	0.0448 (9)	0.0093 (5)	0.0151 (5)	−0.0022 (5)	0.0105 (5)	0.0022 (4)
N504	0.0586 (11)	0.0123 (6)	0.0175 (5)	−0.0003 (6)	0.0120 (6)	−0.0019 (4)
C501	0.0489 (11)	0.0117 (6)	0.0208 (6)	−0.0025 (6)	0.0163 (7)	−0.0033 (5)
C502	0.0544 (12)	0.0101 (6)	0.0232 (7)	−0.0060 (7)	0.0197 (7)	−0.0054 (5)
C503	0.125 (3)	0.0093 (7)	0.0408 (11)	−0.0123 (10)	0.0536 (15)	−0.0062 (7)
C504	0.134 (3)	0.0108 (7)	0.0420 (11)	−0.0142 (11)	0.0602 (16)	−0.0072 (7)
C505	0.0598 (13)	0.0093 (6)	0.0262 (7)	−0.0047 (7)	0.0250 (8)	−0.0044 (5)
C506	0.0545 (12)	0.0100 (6)	0.0212 (6)	−0.0033 (6)	0.0194 (7)	−0.0033 (5)
C507	0.0343 (8)	0.0098 (5)	0.0154 (5)	−0.0014 (5)	0.0100 (5)	−0.0019 (4)
C508	0.0360 (9)	0.0105 (6)	0.0133 (5)	−0.0010 (5)	0.0083 (5)	−0.0003 (4)
C509	0.0416 (10)	0.0091 (5)	0.0130 (5)	0.0003 (6)	0.0095 (5)	0.0007 (4)
C510	0.0539 (12)	0.0089 (6)	0.0158 (6)	0.0001 (6)	0.0166 (6)	−0.0008 (4)
C511	0.0495 (11)	0.0095 (6)	0.0148 (5)	−0.0004 (6)	0.0136 (6)	−0.0001 (4)
C512	0.0696 (15)	0.0080 (6)	0.0235 (7)	0.0003 (7)	0.0243 (8)	−0.0007 (5)
C513	0.0854 (18)	0.0099 (6)	0.0250 (8)	−0.0007 (8)	0.0305 (10)	0.0023 (5)
C514	0.0738 (15)	0.0108 (6)	0.0203 (7)	0.0008 (8)	0.0244 (8)	0.0024 (5)
C515	0.0484 (11)	0.0119 (6)	0.0152 (5)	0.0010 (6)	0.0153 (6)	0.0015 (4)
C516	0.0374 (9)	0.0098 (6)	0.0157 (5)	0.0000 (5)	0.0104 (6)	−0.0002 (4)
C517	0.0446 (10)	0.0101 (6)	0.0156 (5)	−0.0049 (6)	0.0119 (6)	−0.0008 (4)
C518	0.0355 (9)	0.0150 (6)	0.0168 (6)	−0.0032 (6)	0.0078 (6)	0.0040 (5)
C519	0.0434 (11)	0.0139 (7)	0.0222 (7)	−0.0019 (6)	0.0085 (7)	0.0068 (5)
C520	0.0464 (12)	0.0200 (8)	0.0286 (8)	−0.0038 (8)	0.0102 (8)	0.0100 (6)
C521	0.0424 (12)	0.0309 (10)	0.0272 (8)	−0.0047 (8)	0.0105 (8)	0.0152 (7)
C522	0.0464 (12)	0.0290 (9)	0.0233 (7)	−0.0037 (8)	0.0153 (8)	0.0072 (7)
C523	0.0386 (10)	0.0220 (8)	0.0182 (6)	−0.0018 (7)	0.0107 (6)	0.0042 (5)
C524	0.0523 (14)	0.0123 (7)	0.0462 (12)	−0.0022 (8)	0.0198 (10)	−0.0006 (7)
C525	0.0583 (16)	0.0222 (10)	0.0435 (12)	−0.0011 (9)	0.0181 (11)	−0.0073 (8)
C526	0.0470 (11)	0.0128 (6)	0.0209 (6)	−0.0026 (6)	0.0142 (7)	−0.0042 (5)
O801	0.0571 (9)	0.0082 (4)	0.0200 (5)	0.0001 (5)	0.0218 (5)	0.0007 (4)
O802	0.0813 (12)	0.0124 (5)	0.0278 (6)	0.0001 (6)	0.0362 (7)	0.0031 (4)
O803	0.0553 (10)	0.0106 (5)	0.0329 (7)	0.0015 (5)	0.0226 (7)	0.0027 (4)
O804	0.0622 (10)	0.0098 (5)	0.0225 (5)	0.0004 (5)	0.0230 (6)	0.0022 (4)
N801	0.0698 (12)	0.0092 (5)	0.0205 (6)	0.0023 (6)	0.0271 (7)	0.0039 (4)
N802	0.0411 (8)	0.0085 (5)	0.0201 (5)	0.0010 (5)	0.0168 (5)	0.0025 (4)
N803	0.0437 (9)	0.0091 (5)	0.0196 (5)	0.0020 (5)	0.0175 (6)	0.0018 (4)
N804	0.0583 (11)	0.0127 (6)	0.0168 (5)	−0.0009 (6)	0.0197 (6)	0.0024 (4)
C801	0.0471 (10)	0.0104 (6)	0.0175 (6)	0.0013 (6)	0.0176 (6)	0.0017 (5)
C802	0.0508 (11)	0.0100 (6)	0.0191 (6)	0.0041 (6)	0.0207 (7)	0.0048 (5)
C803	0.111 (2)	0.0095 (6)	0.0300 (9)	0.0098 (9)	0.0462 (12)	0.0055 (6)
C804	0.126 (3)	0.0093 (7)	0.0322 (9)	0.0119 (10)	0.0520 (13)	0.0069 (6)
C805	0.0585 (12)	0.0094 (6)	0.0193 (6)	0.0035 (6)	0.0225 (7)	0.0039 (5)
C806	0.0522 (11)	0.0102 (6)	0.0194 (6)	0.0038 (6)	0.0208 (7)	0.0034 (5)
C807	0.0354 (9)	0.0099 (5)	0.0162 (5)	0.0022 (5)	0.0135 (5)	0.0038 (4)
C808	0.0365 (9)	0.0112 (6)	0.0154 (5)	0.0009 (5)	0.0128 (6)	0.0023 (4)
C809	0.0423 (10)	0.0092 (5)	0.0184 (6)	0.0002 (6)	0.0177 (6)	0.0021 (4)
C810	0.0545 (12)	0.0092 (6)	0.0236 (7)	0.0011 (6)	0.0245 (7)	0.0036 (5)
C811	0.0495 (11)	0.0093 (6)	0.0212 (6)	0.0011 (6)	0.0207 (7)	0.0033 (5)
C812	0.0757 (16)	0.0094 (6)	0.0326 (9)	−0.0008 (8)	0.0347 (10)	0.0019 (6)
C813	0.0907 (19)	0.0105 (7)	0.0372 (10)	0.0000 (9)	0.0431 (12)	−0.0001 (6)
C814	0.0768 (16)	0.0113 (6)	0.0294 (8)	−0.0027 (8)	0.0351 (10)	−0.0016 (6)
C815	0.0494 (11)	0.0118 (6)	0.0207 (6)	−0.0006 (6)	0.0212 (7)	0.0003 (5)
C816	0.0384 (9)	0.0096 (6)	0.0206 (6)	0.0001 (5)	0.0164 (6)	0.0014 (4)
C817	0.0469 (11)	0.0097 (6)	0.0210 (6)	0.0045 (6)	0.0184 (7)	0.0028 (5)
C818	0.0369 (9)	0.0137 (6)	0.0188 (6)	0.0031 (6)	0.0128 (6)	−0.0003 (5)
C819	0.0386 (10)	0.0140 (7)	0.0240 (7)	0.0014 (6)	0.0110 (7)	−0.0034 (5)
C820	0.0434 (11)	0.0193 (8)	0.0311 (9)	0.0030 (7)	0.0114 (8)	−0.0079 (6)
C821	0.0402 (11)	0.0324 (10)	0.0245 (8)	0.0041 (8)	0.0077 (7)	−0.0138 (7)
C822	0.0472 (12)	0.0289 (9)	0.0197 (7)	0.0042 (8)	0.0140 (7)	−0.0041 (6)
C823	0.0416 (10)	0.0206 (7)	0.0178 (6)	0.0018 (7)	0.0135 (6)	0.0005 (5)
C824	0.0532 (14)	0.0111 (7)	0.0494 (12)	0.0010 (8)	0.0219 (10)	0.0029 (7)
C825	0.0545 (15)	0.0212 (9)	0.0515 (13)	0.0003 (9)	0.0249 (11)	0.0140 (9)
C826	0.0452 (10)	0.0115 (6)	0.0192 (6)	0.0018 (6)	0.0190 (7)	0.0042 (5)
O601	0.0536 (13)	0.0126 (7)	0.0240 (8)	0.0021 (7)	0.0180 (8)	−0.0011 (6)
O602	0.0463 (11)	0.0164 (8)	0.0265 (8)	−0.0006 (7)	0.0194 (8)	−0.0034 (6)
O603	0.076 (2)	0.0175 (9)	0.0433 (12)	0.0042 (10)	0.0355 (13)	0.0023 (8)
O604	0.0740 (16)	0.0121 (7)	0.0298 (9)	0.0043 (9)	0.0242 (10)	0.0011 (6)
N601	0.0393 (12)	0.0120 (7)	0.0190 (8)	0.0043 (7)	0.0112 (7)	0.0014 (6)
N602	0.0453 (14)	0.0141 (8)	0.0174 (7)	0.0035 (8)	0.0101 (8)	−0.0008 (6)
N603	0.0428 (13)	0.0160 (8)	0.0284 (9)	0.0011 (8)	0.0205 (9)	0.0005 (7)
N604	0.0634 (17)	0.0166 (9)	0.0227 (9)	0.0006 (10)	0.0192 (10)	−0.0004 (7)
C601	0.075 (2)	0.0112 (9)	0.0230 (10)	−0.0024 (11)	0.0213 (12)	−0.0002 (7)
C602	0.0466 (14)	0.0118 (8)	0.0171 (8)	0.0045 (9)	0.0123 (9)	0.0010 (6)
C603	0.0608 (18)	0.0108 (8)	0.0198 (9)	0.0030 (9)	0.0177 (10)	0.0006 (7)
C604	0.0617 (18)	0.0117 (9)	0.0192 (9)	0.0026 (10)	0.0183 (10)	0.0020 (7)
C605	0.0398 (13)	0.0102 (8)	0.0210 (9)	0.0049 (8)	0.0098 (8)	−0.0013 (6)
C606	0.070 (2)	0.0127 (9)	0.0235 (10)	0.0028 (11)	0.0203 (12)	0.0017 (7)
C607	0.0420 (15)	0.0122 (9)	0.0246 (10)	0.0046 (9)	0.0128 (9)	0.0011 (7)
C608	0.0438 (15)	0.0119 (9)	0.0284 (11)	0.0021 (9)	0.0191 (10)	0.0012 (8)
C609	0.0397 (14)	0.0132 (9)	0.0273 (10)	−0.0014 (8)	0.0179 (9)	−0.0011 (7)
C610	0.0330 (12)	0.0140 (9)	0.0227 (9)	−0.0013 (8)	0.0124 (8)	−0.0019 (7)
C611	0.0342 (12)	0.0124 (9)	0.0252 (10)	−0.0006 (8)	0.0125 (9)	0.0005 (7)
C612	0.0520 (16)	0.0118 (9)	0.0281 (11)	−0.0048 (9)	0.0209 (11)	−0.0018 (8)
C613	0.0549 (18)	0.0130 (10)	0.0341 (13)	−0.0043 (10)	0.0197 (12)	−0.0007 (9)
C614	0.0556 (18)	0.0158 (10)	0.0240 (10)	−0.0071 (10)	0.0154 (11)	−0.0039 (8)
C615	0.0459 (15)	0.0154 (10)	0.0243 (10)	−0.0046 (9)	0.0143 (10)	−0.0014 (8)
C616	0.0441 (14)	0.0115 (8)	0.0213 (9)	−0.0025 (8)	0.0141 (9)	−0.0016 (7)
C617	0.0400 (14)	0.0116 (8)	0.0216 (9)	0.0023 (8)	0.0150 (9)	0.0015 (7)
C618	0.0513 (17)	0.0153 (10)	0.0266 (10)	−0.0006 (10)	0.0204 (11)	0.0014 (8)
C619	0.0521 (18)	0.0180 (11)	0.0281 (12)	0.0003 (11)	0.0202 (12)	0.0031 (9)
C620	0.062 (2)	0.0217 (12)	0.0379 (14)	0.0063 (13)	0.0228 (14)	0.0109 (10)
C621	0.064 (2)	0.0275 (14)	0.0291 (12)	−0.0042 (14)	0.0218 (13)	0.0033 (10)
C622	0.0518 (18)	0.0300 (14)	0.0271 (11)	−0.0016 (12)	0.0198 (11)	0.0030 (10)
C623	0.0501 (17)	0.0212 (11)	0.0297 (11)	−0.0044 (11)	0.0225 (11)	0.0008 (9)
C624	0.062 (2)	0.0166 (11)	0.0389 (15)	0.0074 (12)	0.0190 (14)	−0.0025 (10)
C625	0.068 (2)	0.0248 (14)	0.0530 (19)	0.0045 (15)	0.0315 (18)	−0.0109 (13)
C626	0.0567 (17)	0.0139 (9)	0.0206 (9)	0.0031 (10)	0.0164 (10)	0.0017 (7)
O701	0.0688 (16)	0.0123 (7)	0.0252 (8)	0.0016 (8)	0.0196 (9)	0.0023 (6)
O702	0.0470 (12)	0.0165 (8)	0.0210 (7)	0.0020 (8)	0.0134 (8)	0.0038 (6)
O703	0.080 (2)	0.0139 (9)	0.0468 (13)	−0.0019 (10)	0.0299 (13)	−0.0039 (8)
O704	0.0701 (15)	0.0136 (8)	0.0284 (8)	−0.0049 (8)	0.0233 (9)	−0.0013 (6)
N701	0.0485 (14)	0.0108 (8)	0.0221 (8)	−0.0027 (8)	0.0141 (8)	0.0004 (6)
N702	0.0499 (14)	0.0154 (9)	0.0211 (8)	−0.0027 (9)	0.0131 (9)	0.0025 (7)
N703	0.0538 (16)	0.0171 (9)	0.0235 (9)	−0.0014 (9)	0.0143 (9)	−0.0014 (7)
N704	0.0611 (17)	0.0149 (9)	0.0247 (10)	−0.0012 (10)	0.0208 (10)	0.0001 (8)
C701	0.065 (2)	0.0114 (9)	0.0271 (10)	0.0019 (10)	0.0242 (12)	0.0017 (8)
C702	0.0499 (16)	0.0110 (8)	0.0231 (9)	−0.0038 (9)	0.0161 (10)	−0.0002 (7)
C703	0.0563 (17)	0.0107 (9)	0.0236 (10)	−0.0022 (9)	0.0181 (10)	−0.0001 (7)
C704	0.0588 (17)	0.0116 (9)	0.0213 (9)	−0.0010 (9)	0.0181 (10)	0.0004 (7)
C705	0.0436 (14)	0.0115 (8)	0.0219 (9)	−0.0035 (8)	0.0121 (9)	0.0017 (7)
C706	0.0625 (19)	0.0123 (9)	0.0280 (11)	−0.0021 (10)	0.0227 (12)	−0.0015 (8)
C707	0.0517 (17)	0.0123 (9)	0.0238 (10)	−0.0036 (10)	0.0149 (10)	−0.0027 (7)
C708	0.0520 (17)	0.0125 (9)	0.0255 (10)	−0.0011 (10)	0.0165 (11)	−0.0023 (8)
C709	0.0495 (15)	0.0129 (9)	0.0219 (9)	0.0018 (9)	0.0155 (10)	0.0019 (7)
C710	0.0371 (13)	0.0140 (9)	0.0193 (8)	0.0006 (8)	0.0084 (8)	0.0013 (7)
C711	0.0314 (12)	0.0137 (9)	0.0192 (8)	0.0007 (8)	0.0083 (8)	0.0022 (7)
C712	0.0440 (14)	0.0117 (8)	0.0204 (9)	0.0016 (8)	0.0117 (9)	0.0015 (7)
C713	0.0440 (15)	0.0117 (9)	0.0225 (9)	0.0002 (9)	0.0125 (9)	−0.0017 (7)
C714	0.0464 (16)	0.0169 (10)	0.0203 (9)	0.0018 (9)	0.0146 (9)	−0.0015 (7)
C715	0.0465 (16)	0.0138 (9)	0.0208 (9)	0.0005 (9)	0.0126 (9)	−0.0014 (7)
C716	0.0438 (14)	0.0116 (8)	0.0199 (8)	0.0003 (8)	0.0116 (9)	−0.0002 (7)
C717	0.0456 (17)	0.0164 (10)	0.0142 (8)	−0.0055 (10)	0.0088 (9)	−0.0020 (7)
C718	0.0565 (18)	0.0170 (10)	0.0231 (10)	0.0006 (11)	0.0116 (11)	−0.0039 (8)
C719	0.065 (2)	0.0189 (12)	0.0310 (13)	−0.0008 (13)	0.0159 (13)	−0.0061 (9)
C720	0.071 (2)	0.0213 (13)	0.0436 (16)	−0.0010 (14)	0.0170 (16)	−0.0149 (12)
C721	0.082 (3)	0.0287 (16)	0.0362 (15)	0.0114 (17)	0.0157 (17)	−0.0074 (12)
C722	0.0509 (19)	0.0382 (16)	0.0267 (12)	0.0054 (14)	0.0091 (12)	−0.0092 (11)
C723	0.0548 (18)	0.0272 (13)	0.0224 (10)	0.0060 (12)	0.0145 (11)	−0.0047 (9)
C724	0.0463 (19)	0.0167 (12)	0.056 (2)	−0.0031 (12)	0.0087 (15)	0.0030 (12)
C725	0.057 (2)	0.0358 (18)	0.066 (2)	0.0053 (16)	0.0278 (19)	0.0198 (17)
C726	0.0576 (17)	0.0119 (9)	0.0229 (9)	−0.0034 (10)	0.0182 (10)	−0.0016 (7)
O6S1	0.0536 (13)	0.0126 (7)	0.0240 (8)	0.0021 (7)	0.0180 (8)	−0.0011 (6)
O6S2	0.0463 (11)	0.0164 (8)	0.0265 (8)	−0.0006 (7)	0.0194 (8)	−0.0034 (6)
O6S3	0.076 (2)	0.0175 (9)	0.0433 (12)	0.0042 (10)	0.0355 (13)	0.0023 (8)
O6S4	0.0740 (16)	0.0121 (7)	0.0298 (9)	0.0043 (9)	0.0242 (10)	0.0011 (6)
N6S1	0.0393 (12)	0.0120 (7)	0.0190 (8)	0.0043 (7)	0.0112 (7)	0.0014 (6)
N6S2	0.0453 (14)	0.0141 (8)	0.0174 (7)	0.0035 (8)	0.0101 (8)	−0.0008 (6)
N6S3	0.0428 (13)	0.0160 (8)	0.0284 (9)	0.0011 (8)	0.0205 (9)	0.0005 (7)
N6S4	0.0634 (17)	0.0166 (9)	0.0227 (9)	0.0006 (10)	0.0192 (10)	−0.0004 (7)
C6S1	0.075 (2)	0.0112 (9)	0.0230 (10)	−0.0024 (11)	0.0213 (12)	−0.0002 (7)
C6S2	0.0466 (14)	0.0118 (8)	0.0171 (8)	0.0045 (9)	0.0123 (9)	0.0010 (6)
C6S3	0.0608 (18)	0.0108 (8)	0.0198 (9)	0.0030 (9)	0.0177 (10)	0.0006 (7)
C6S4	0.0617 (18)	0.0117 (9)	0.0192 (9)	0.0026 (10)	0.0183 (10)	0.0020 (7)
C6S5	0.0398 (13)	0.0102 (8)	0.0210 (9)	0.0049 (8)	0.0098 (8)	−0.0013 (6)
C6S6	0.070 (2)	0.0127 (9)	0.0235 (10)	0.0028 (11)	0.0203 (12)	0.0017 (7)
C6S7	0.0420 (15)	0.0122 (9)	0.0246 (10)	0.0046 (9)	0.0128 (9)	0.0011 (7)
C6S8	0.0438 (15)	0.0119 (9)	0.0284 (11)	0.0021 (9)	0.0191 (10)	0.0012 (8)
C6S9	0.0397 (14)	0.0132 (9)	0.0273 (10)	−0.0014 (8)	0.0179 (9)	−0.0011 (7)
C10S	0.0330 (12)	0.0140 (9)	0.0227 (9)	−0.0013 (8)	0.0124 (8)	−0.0019 (7)
C11S	0.0342 (12)	0.0124 (9)	0.0252 (10)	−0.0006 (8)	0.0125 (9)	0.0005 (7)
C12S	0.0520 (16)	0.0118 (9)	0.0281 (11)	−0.0048 (9)	0.0209 (11)	−0.0018 (8)
C13S	0.0549 (18)	0.0130 (10)	0.0341 (13)	−0.0043 (10)	0.0197 (12)	−0.0007 (9)
C14S	0.0556 (18)	0.0158 (10)	0.0240 (10)	−0.0071 (10)	0.0154 (11)	−0.0039 (8)
C15S	0.0459 (15)	0.0154 (10)	0.0243 (10)	−0.0046 (9)	0.0143 (10)	−0.0014 (8)
C16S	0.0441 (14)	0.0115 (8)	0.0213 (9)	−0.0025 (8)	0.0141 (9)	−0.0016 (7)
C17S	0.0400 (14)	0.0116 (8)	0.0216 (9)	0.0023 (8)	0.0150 (9)	0.0015 (7)
C18S	0.0513 (17)	0.0153 (10)	0.0266 (10)	−0.0006 (10)	0.0204 (11)	0.0014 (8)
C19S	0.0521 (18)	0.0180 (11)	0.0281 (12)	0.0003 (11)	0.0202 (12)	0.0031 (9)
C20S	0.062 (2)	0.0217 (12)	0.0379 (14)	0.0063 (13)	0.0228 (14)	0.0109 (10)
C21S	0.064 (2)	0.0275 (14)	0.0291 (12)	−0.0042 (14)	0.0218 (13)	0.0033 (10)
C22S	0.0518 (18)	0.0300 (14)	0.0271 (11)	−0.0016 (12)	0.0198 (11)	0.0030 (10)
C23S	0.0501 (17)	0.0212 (11)	0.0297 (11)	−0.0044 (11)	0.0225 (11)	0.0008 (9)
C24S	0.062 (2)	0.0166 (11)	0.0389 (15)	0.0074 (12)	0.0190 (14)	−0.0025 (10)
C25S	0.068 (2)	0.0248 (14)	0.0530 (19)	0.0045 (15)	0.0315 (18)	−0.0109 (13)
C26S	0.0567 (17)	0.0139 (9)	0.0206 (9)	0.0031 (10)	0.0164 (10)	0.0017 (7)
O7S1	0.0688 (16)	0.0123 (7)	0.0252 (8)	0.0016 (8)	0.0196 (9)	0.0023 (6)
O7S2	0.0470 (12)	0.0165 (8)	0.0210 (7)	0.0020 (8)	0.0134 (8)	0.0038 (6)
O7S3	0.080 (2)	0.0139 (9)	0.0468 (13)	−0.0019 (10)	0.0299 (13)	−0.0039 (8)
O7S4	0.0701 (15)	0.0136 (8)	0.0284 (8)	−0.0049 (8)	0.0233 (9)	−0.0013 (6)
N7S1	0.0485 (14)	0.0108 (8)	0.0221 (8)	−0.0027 (8)	0.0141 (8)	0.0004 (6)
N7S2	0.0499 (14)	0.0154 (9)	0.0211 (8)	−0.0027 (9)	0.0131 (9)	0.0025 (7)
N7S3	0.0538 (16)	0.0171 (9)	0.0235 (9)	−0.0014 (9)	0.0143 (9)	−0.0014 (7)
N7S4	0.0611 (17)	0.0149 (9)	0.0247 (10)	−0.0012 (10)	0.0208 (10)	0.0001 (8)
C7S1	0.065 (2)	0.0114 (9)	0.0271 (10)	0.0019 (10)	0.0242 (12)	0.0017 (8)
C7S2	0.0499 (16)	0.0110 (8)	0.0231 (9)	−0.0038 (9)	0.0161 (10)	−0.0002 (7)
C7S3	0.0563 (17)	0.0107 (9)	0.0236 (10)	−0.0022 (9)	0.0181 (10)	−0.0001 (7)
C7S4	0.0588 (17)	0.0116 (9)	0.0213 (9)	−0.0010 (9)	0.0181 (10)	0.0004 (7)
C7S5	0.0436 (14)	0.0115 (8)	0.0219 (9)	−0.0035 (8)	0.0121 (9)	0.0017 (7)
C7S6	0.0625 (19)	0.0123 (9)	0.0280 (11)	−0.0021 (10)	0.0227 (12)	−0.0015 (8)
C7S7	0.0517 (17)	0.0123 (9)	0.0238 (10)	−0.0036 (10)	0.0149 (10)	−0.0027 (7)
C7S8	0.0520 (17)	0.0125 (9)	0.0255 (10)	−0.0011 (10)	0.0165 (11)	−0.0023 (8)
C7S9	0.0495 (15)	0.0129 (9)	0.0219 (9)	0.0018 (9)	0.0155 (10)	0.0019 (7)
CS10	0.0371 (13)	0.0140 (9)	0.0193 (8)	0.0006 (8)	0.0084 (8)	0.0013 (7)
CS11	0.0314 (12)	0.0137 (9)	0.0192 (8)	0.0007 (8)	0.0083 (8)	0.0022 (7)
CS12	0.0440 (14)	0.0117 (8)	0.0204 (9)	0.0016 (8)	0.0117 (9)	0.0015 (7)
CS13	0.0440 (15)	0.0117 (9)	0.0225 (9)	0.0002 (9)	0.0125 (9)	−0.0017 (7)
CS14	0.0464 (16)	0.0169 (10)	0.0203 (9)	0.0018 (9)	0.0146 (9)	−0.0015 (7)
CS15	0.0465 (16)	0.0138 (9)	0.0208 (9)	0.0005 (9)	0.0126 (9)	−0.0014 (7)
CS16	0.0438 (14)	0.0116 (8)	0.0199 (8)	0.0003 (8)	0.0116 (9)	−0.0002 (7)
CS17	0.0456 (17)	0.0164 (10)	0.0142 (8)	−0.0055 (10)	0.0088 (9)	−0.0020 (7)
CS18	0.0565 (18)	0.0170 (10)	0.0231 (10)	0.0006 (11)	0.0116 (11)	−0.0039 (8)
CS19	0.065 (2)	0.0189 (12)	0.0310 (13)	−0.0008 (13)	0.0159 (13)	−0.0061 (9)
CS20	0.071 (2)	0.0213 (13)	0.0436 (16)	−0.0010 (14)	0.0170 (16)	−0.0149 (12)
CS21	0.082 (3)	0.0287 (16)	0.0362 (15)	0.0114 (17)	0.0157 (17)	−0.0074 (12)
CS22	0.0509 (19)	0.0382 (16)	0.0267 (12)	0.0054 (14)	0.0091 (12)	−0.0092 (11)
CS23	0.0548 (18)	0.0272 (13)	0.0224 (10)	0.0060 (12)	0.0145 (11)	−0.0047 (9)
CS24	0.0463 (19)	0.0167 (12)	0.056 (2)	−0.0031 (12)	0.0087 (15)	0.0030 (12)
CS25	0.057 (2)	0.0358 (18)	0.066 (2)	0.0053 (16)	0.0278 (19)	0.0198 (17)
CS26	0.0576 (17)	0.0119 (9)	0.0229 (9)	−0.0034 (10)	0.0182 (10)	−0.0016 (7)

Geometric parameters (Å, º) top

O501—C508	1.2657 (17)	O701—C708	1.273 (2)
O502—C517	1.2419 (19)	O702—C717	1.243 (3)
O503—C519	1.380 (2)	O703—C719	1.380 (3)
O503—C524	1.435 (2)	O703—C724	1.437 (3)
O504—C526	1.2472 (19)	O704—C726	1.243 (2)
N501—N502	1.3095 (18)	N701—N702	1.311 (2)
N501—C505	1.4021 (19)	N701—C705	1.400 (2)
N501—H501	0.8800	N701—H701	0.8800
N502—C507	1.3395 (17)	N702—C707	1.340 (2)
N503—C517	1.3600 (18)	N703—C717	1.363 (3)
N503—C518	1.4032 (18)	N703—C718	1.403 (2)
N503—H503	0.8800	N703—H703	0.8800
N504—C526	1.346 (2)	N704—C726	1.353 (3)
N504—H50A	0.8800	N704—H70A	0.8800
N504—H50B	0.8800	N704—H70B	0.8800
C501—C506	1.397 (2)	C701—C706	1.393 (3)
C501—C502	1.402 (2)	C701—C702	1.404 (3)
C501—H50C	0.9500	C701—H70C	0.9500
C502—C503	1.397 (2)	C702—C703	1.399 (3)
C502—C526	1.5016 (19)	C702—C726	1.500 (2)
C503—C504	1.390 (2)	C703—C704	1.396 (3)
C503—H50D	0.9500	C703—H70D	0.9500
C504—C505	1.392 (2)	C704—C705	1.397 (3)
C504—H504	0.9500	C704—H704	0.9500
C505—C506	1.400 (2)	C705—C706	1.401 (3)
C506—H506	0.9500	C706—H706	0.9500
C507—C516	1.4532 (18)	C707—C716	1.455 (2)
C507—C508	1.4650 (18)	C707—C708	1.468 (2)
C508—C509	1.4669 (18)	C708—C709	1.466 (2)
C509—C510	1.3687 (19)	C709—C710	1.369 (2)
C509—C517	1.5091 (18)	C709—C717	1.504 (2)
C510—C511	1.4336 (19)	C710—C711	1.427 (2)
C510—H510	0.9500	C710—H710	0.9500
C511—C512	1.4130 (19)	C711—C712	1.414 (3)
C511—C516	1.4166 (19)	C711—C716	1.419 (2)
C512—C513	1.385 (2)	C712—C713	1.390 (3)
C512—H512	0.9500	C712—H712	0.9500
C513—C514	1.412 (2)	C713—C714	1.410 (3)
C513—H513	0.9500	C713—H713	0.9500
C514—C515	1.385 (2)	C714—C715	1.386 (3)
C514—H514	0.9500	C714—H714	0.9500
C515—C516	1.4138 (19)	C715—C716	1.410 (3)
C515—H515	0.9500	C715—H715	0.9500
C518—C523	1.396 (2)	C718—C723	1.401 (3)
C518—C519	1.421 (2)	C718—C719	1.416 (3)
C519—C520	1.387 (2)	C719—C720	1.392 (3)
C520—C521	1.400 (3)	C720—C721	1.401 (4)
C520—H520	0.9500	C720—H720	0.9500
C521—C522	1.392 (3)	C721—C722	1.387 (4)
C521—H521	0.9500	C721—H721	0.9500
C522—C523	1.406 (2)	C722—C723	1.403 (3)
C522—H522	0.9500	C722—H722	0.9500
C523—H523	0.9500	C723—H723	0.9500
C524—C525	1.527 (3)	C724—C725	1.523 (4)
C524—H52A	0.9900	C724—H72A	0.9900
C524—H52B	0.9900	C724—H72B	0.9900
C525—H52C	0.9800	C725—H72C	0.9800
C525—H52D	0.9800	C725—H72D	0.9800
C525—H52E	0.9800	C725—H72E	0.9800
O801—C808	1.2626 (17)	O6S1—C6S8	1.271 (3)
O802—C817	1.2440 (18)	O6S2—C17S	1.244 (3)
O803—C819	1.381 (2)	O6S3—C19S	1.381 (3)
O803—C824	1.433 (2)	O6S3—C24S	1.436 (4)
O804—C826	1.2478 (18)	O6S4—C26S	1.241 (3)
N801—N802	1.3102 (17)	N6S1—N6S2	1.311 (3)
N801—C805	1.3998 (18)	N6S1—C6S5	1.401 (3)
N801—H801	0.8800	N6S1—H6S1	0.8800
N802—C807	1.3363 (17)	N6S2—C6S7	1.339 (3)
N803—C817	1.3570 (18)	N6S3—C17S	1.360 (3)
N803—C818	1.4049 (18)	N6S3—C18S	1.402 (3)
N803—H803	0.8800	N6S3—H6S3	0.8800
N804—C826	1.3462 (19)	N6S4—C26S	1.354 (3)
N804—H80A	0.8800	N6S4—H6S2	0.8800
N804—H80B	0.8800	N6S4—H6S4	0.8800
C801—C806	1.3969 (19)	C6S1—C6S6	1.394 (3)
C801—C802	1.4002 (19)	C6S1—C6S2	1.403 (3)
C801—H80C	0.9500	C6S1—H6S5	0.9500
C802—C803	1.399 (2)	C6S2—C6S3	1.396 (3)
C802—C826	1.5015 (18)	C6S2—C26S	1.501 (3)
C803—C804	1.389 (2)	C6S3—C6S4	1.395 (3)
C803—H80D	0.9500	C6S3—H6S6	0.9500
C804—C805	1.394 (2)	C6S4—C6S5	1.396 (3)
C804—H804	0.9500	C6S4—H6S7	0.9500
C805—C806	1.399 (2)	C6S5—C6S6	1.402 (3)
C806—H806	0.9500	C6S6—H6S8	0.9500
C807—C816	1.4540 (18)	C6S7—C16S	1.454 (3)
C807—C808	1.4654 (18)	C6S7—C6S8	1.469 (3)
C808—C809	1.4664 (18)	C6S8—C6S9	1.465 (3)
C809—C810	1.3667 (19)	C6S9—C10S	1.370 (3)
C809—C817	1.5088 (19)	C6S9—C17S	1.505 (3)
C810—C811	1.4344 (19)	C10S—C11S	1.431 (3)
C810—H810	0.9500	C10S—H10S	0.9500
C811—C812	1.414 (2)	C11S—C12S	1.414 (3)
C811—C816	1.4151 (18)	C11S—C16S	1.417 (3)
C812—C813	1.388 (2)	C12S—C13S	1.387 (3)
C812—H812	0.9500	C12S—H12S	0.9500
C813—C814	1.411 (2)	C13S—C14S	1.413 (3)
C813—H813	0.9500	C13S—H13S	0.9500
C814—C815	1.384 (2)	C14S—C15S	1.386 (3)
C814—H814	0.9500	C14S—H14S	0.9500
C815—C816	1.4134 (19)	C15S—C16S	1.413 (3)
C815—H815	0.9500	C15S—H15S	0.9500
C818—C823	1.396 (2)	C18S—C23S	1.402 (3)
C818—C819	1.417 (2)	C18S—C19S	1.414 (3)
C819—C820	1.388 (2)	C19S—C20S	1.393 (3)
C820—C821	1.398 (3)	C20S—C21S	1.400 (4)
C820—H820	0.9500	C20S—H20S	0.9500
C821—C822	1.394 (3)	C21S—C22S	1.392 (4)
C821—H821	0.9500	C21S—H21S	0.9500
C822—C823	1.407 (2)	C22S—C23S	1.404 (3)
C822—H822	0.9500	C22S—H22S	0.9500
C823—H823	0.9500	C23S—H23S	0.9500
C824—C825	1.527 (3)	C24S—C25S	1.527 (4)
C824—H82A	0.9900	C24S—H24A	0.9900
C824—H82B	0.9900	C24S—H24B	0.9900
C825—H82C	0.9800	C25S—H25A	0.9800
C825—H82D	0.9800	C25S—H25B	0.9800
C825—H82E	0.9800	C25S—H25C	0.9800
O601—C608	1.273 (2)	O7S1—C7S8	1.273 (3)
O602—C617	1.242 (2)	O7S2—CS17	1.243 (3)
O603—C619	1.377 (3)	O7S3—CS19	1.377 (3)
O603—C624	1.436 (3)	O7S3—CS24	1.432 (4)
O604—C626	1.244 (3)	O7S4—CS26	1.245 (3)
N601—N602	1.307 (2)	N7S1—N7S2	1.311 (3)
N601—C605	1.400 (2)	N7S1—C7S5	1.402 (3)
N601—H601	0.8800	N7S1—H7S1	0.8800
N602—C607	1.341 (2)	N7S2—C7S7	1.340 (3)
N603—C617	1.360 (2)	N7S3—CS17	1.362 (3)
N603—C618	1.404 (2)	N7S3—CS18	1.403 (3)
N603—H603	0.8800	N7S3—H7S3	0.8800
N604—C626	1.352 (3)	N7S4—CS26	1.354 (3)
N604—H60A	0.8800	N7S4—H7S2	0.8800
N604—H60B	0.8800	N7S4—H7S4	0.8800
C601—C606	1.395 (3)	C7S1—C7S6	1.396 (3)
C601—C602	1.399 (3)	C7S1—C7S2	1.401 (3)
C601—H60C	0.9500	C7S1—H7S5	0.9500
C602—C603	1.393 (3)	C7S2—C7S3	1.396 (3)
C602—C626	1.501 (2)	C7S2—CS26	1.500 (3)
C603—C604	1.392 (3)	C7S3—C7S4	1.392 (3)
C603—H60D	0.9500	C7S3—H7S6	0.9500
C604—C605	1.393 (3)	C7S4—C7S5	1.395 (3)
C604—H604	0.9500	C7S4—H7S7	0.9500
C605—C606	1.399 (3)	C7S5—C7S6	1.399 (3)
C606—H606	0.9500	C7S6—H7S8	0.9500
C607—C616	1.454 (2)	C7S7—CS16	1.456 (3)
C607—C608	1.468 (3)	C7S7—C7S8	1.468 (3)
C608—C609	1.466 (2)	C7S8—C7S9	1.469 (3)
C609—C610	1.369 (2)	C7S9—CS10	1.368 (3)
C609—C617	1.506 (2)	C7S9—CS17	1.506 (3)
C610—C611	1.429 (2)	CS10—CS11	1.429 (3)
C610—H610	0.9500	CS10—HS10	0.9500
C611—C612	1.414 (3)	CS11—CS12	1.415 (3)
C611—C616	1.415 (2)	CS11—CS16	1.417 (3)
C612—C613	1.385 (3)	CS12—CS13	1.388 (3)
C612—H612	0.9500	CS12—HS12	0.9500
C613—C614	1.412 (3)	CS13—CS14	1.411 (3)
C613—H613	0.9500	CS13—HS13	0.9500
C614—C615	1.385 (3)	CS14—CS15	1.386 (3)
C614—H614	0.9500	CS14—HS14	0.9500
C615—C616	1.412 (3)	CS15—CS16	1.412 (3)
C615—H615	0.9500	CS15—HS15	0.9500
C618—C623	1.395 (3)	CS18—CS23	1.397 (3)
C618—C619	1.423 (3)	CS18—CS19	1.423 (3)
C619—C620	1.387 (3)	CS19—CS20	1.388 (3)
C620—C621	1.397 (3)	CS20—CS21	1.398 (4)
C620—H620	0.9500	CS20—HS20	0.9500
C621—C622	1.393 (3)	CS21—CS22	1.391 (4)
C621—H621	0.9500	CS21—HS21	0.9500
C622—C623	1.406 (3)	CS22—CS23	1.406 (3)
C622—H622	0.9500	CS22—HS22	0.9500
C623—H623	0.9500	CS23—HS23	0.9500
C624—C625	1.530 (4)	CS24—CS25	1.527 (5)
C624—H62A	0.9900	CS24—HS2A	0.9900
C624—H62B	0.9900	CS24—HS2B	0.9900
C625—H62C	0.9800	CS25—HS2C	0.9800
C625—H62D	0.9800	CS25—HS2D	0.9800
C625—H62E	0.9800	CS25—HS2E	0.9800

C519—O503—C524	117.93 (14)	O604—C626—N604	121.4 (2)
N502—N501—C505	121.13 (13)	O604—C626—C602	120.33 (19)
N502—N501—H501	119.4	N604—C626—C602	118.22 (19)
C505—N501—H501	119.4	C719—O703—C724	117.8 (2)
N501—N502—C507	119.45 (13)	N702—N701—C705	121.21 (19)
C517—N503—C518	129.30 (13)	N702—N701—H701	119.4
C517—N503—H503	115.3	C705—N701—H701	119.4
C518—N503—H503	115.3	N701—N702—C707	119.48 (19)
C526—N504—H50A	120.0	C717—N703—C718	129.3 (2)
C526—N504—H50B	120.0	C717—N703—H703	115.4
H50A—N504—H50B	120.0	C718—N703—H703	115.4
C506—C501—C502	120.52 (14)	C726—N704—H70A	120.0
C506—C501—H50C	119.7	C726—N704—H70B	120.0
C502—C501—H50C	119.7	H70A—N704—H70B	120.0
C503—C502—C501	119.04 (13)	C706—C701—C702	120.9 (2)
C503—C502—C526	117.07 (14)	C706—C701—H70C	119.6
C501—C502—C526	123.88 (14)	C702—C701—H70C	119.6
C504—C503—C502	121.00 (15)	C703—C702—C701	118.67 (17)
C504—C503—H50D	119.5	C703—C702—C726	117.29 (18)
C502—C503—H50D	119.5	C701—C702—C726	123.93 (19)
C503—C504—C505	119.51 (16)	C704—C703—C702	121.13 (19)
C503—C504—H504	120.2	C704—C703—H70D	119.4
C505—C504—H504	120.2	C702—C703—H70D	119.4
C504—C505—C506	120.57 (14)	C703—C704—C705	119.36 (19)
C504—C505—N501	117.05 (14)	C703—C704—H704	120.3
C506—C505—N501	122.37 (14)	C705—C704—H704	120.3
C501—C506—C505	119.34 (14)	C704—C705—N701	117.07 (19)
C501—C506—H506	120.3	C704—C705—C706	120.38 (18)
C505—C506—H506	120.3	N701—C705—C706	122.44 (19)
N502—C507—C516	115.69 (12)	C701—C706—C705	119.5 (2)
N502—C507—C508	123.33 (12)	C701—C706—H706	120.2
C516—C507—C508	120.93 (12)	C705—C706—H706	120.2
O501—C508—C507	120.04 (12)	N702—C707—C716	115.90 (17)
O501—C508—C509	122.11 (12)	N702—C707—C708	123.32 (18)
C507—C508—C509	117.85 (12)	C716—C707—C708	120.77 (17)
C510—C509—C508	118.99 (12)	O701—C708—C709	122.32 (18)
C510—C509—C517	117.23 (12)	O701—C708—C707	119.64 (18)
C508—C509—C517	123.78 (12)	C709—C708—C707	117.95 (17)
C509—C510—C511	124.08 (13)	C710—C709—C708	118.68 (17)
C509—C510—H510	118.0	C710—C709—C717	117.20 (17)
C511—C510—H510	118.0	C708—C709—C717	124.11 (17)
C512—C511—C516	120.06 (13)	C709—C710—C711	124.44 (18)
C512—C511—C510	120.52 (13)	C709—C710—H710	117.8
C516—C511—C510	119.42 (13)	C711—C710—H710	117.8
C513—C512—C511	119.88 (14)	C712—C711—C716	119.82 (17)
C513—C512—H512	120.1	C712—C711—C710	120.73 (18)
C511—C512—H512	120.1	C716—C711—C710	119.45 (17)
C512—C513—C514	120.02 (14)	C713—C712—C711	119.98 (19)
C512—C513—H513	120.0	C713—C712—H712	120.0
C514—C513—H513	120.0	C711—C712—H712	120.0
C515—C514—C513	120.86 (14)	C712—C713—C714	119.84 (19)
C515—C514—H514	119.6	C712—C713—H713	120.1
C513—C514—H514	119.6	C714—C713—H713	120.1
C514—C515—C516	119.88 (13)	C715—C714—C713	121.0 (2)
C514—C515—H515	120.1	C715—C714—H714	119.5
C516—C515—H515	120.1	C713—C714—H714	119.5
C515—C516—C511	119.22 (12)	C714—C715—C716	119.93 (19)
C515—C516—C507	122.23 (12)	C714—C715—H715	120.0
C511—C516—C507	118.55 (12)	C716—C715—H715	120.0
O502—C517—N503	124.32 (13)	C715—C716—C711	119.37 (17)
O502—C517—C509	121.23 (13)	C715—C716—C707	122.35 (17)
N503—C517—C509	114.44 (12)	C711—C716—C707	118.27 (17)
C523—C518—N503	125.72 (14)	O702—C717—N703	124.1 (2)
C523—C518—C519	119.30 (13)	O702—C717—C709	121.1 (2)
N503—C518—C519	114.98 (14)	N703—C717—C709	114.48 (18)
O503—C519—C520	125.59 (16)	C723—C718—N703	125.1 (2)
O503—C519—C518	113.68 (13)	C723—C718—C719	119.63 (19)
C520—C519—C518	120.73 (16)	N703—C718—C719	115.22 (19)
C519—C520—C521	119.42 (17)	O703—C719—C720	124.8 (2)
C519—C520—H520	120.3	O703—C719—C718	114.59 (19)
C521—C520—H520	120.3	C720—C719—C718	120.6 (2)
C522—C521—C520	120.51 (15)	C719—C720—C721	119.1 (2)
C522—C521—H521	119.7	C719—C720—H720	120.4
C520—C521—H521	119.7	C721—C720—H720	120.4
C521—C522—C523	120.32 (17)	C722—C721—C720	120.8 (2)
C521—C522—H522	119.8	C722—C721—H721	119.6
C523—C522—H522	119.8	C720—C721—H721	119.6
C518—C523—C522	119.72 (16)	C721—C722—C723	120.5 (2)
C518—C523—H523	120.1	C721—C722—H722	119.7
C522—C523—H523	120.1	C723—C722—H722	119.7
O503—C524—C525	106.11 (16)	C718—C723—C722	119.3 (2)
O503—C524—H52A	110.5	C718—C723—H723	120.3
C525—C524—H52A	110.5	C722—C723—H723	120.3
O503—C524—H52B	110.5	O703—C724—C725	106.7 (3)
C525—C524—H52B	110.5	O703—C724—H72A	110.4
H52A—C524—H52B	108.7	C725—C724—H72A	110.4
O504—C526—N504	122.02 (14)	O703—C724—H72B	110.4
O504—C526—C502	119.90 (14)	C725—C724—H72B	110.4
N504—C526—C502	118.07 (14)	H72A—C724—H72B	108.6
C819—O803—C824	118.29 (15)	C724—C725—H72C	109.5
N802—N801—C805	120.95 (13)	C724—C725—H72D	109.5
N802—N801—H801	119.5	H72C—C725—H72D	109.5
C805—N801—H801	119.5	C724—C725—H72E	109.5
N801—N802—C807	119.41 (12)	H72C—C725—H72E	109.5
C817—N803—C818	129.17 (13)	H72D—C725—H72E	109.5
C817—N803—H803	115.4	O704—C726—N704	121.5 (2)
C818—N803—H803	115.4	O704—C726—C702	119.99 (19)
C826—N804—H80A	120.0	N704—C726—C702	118.47 (19)
C826—N804—H80B	120.0	C19S—O6S3—C24S	117.6 (3)
H80A—N804—H80B	120.0	N6S2—N6S1—C6S5	121.4 (3)
C806—C801—C802	120.59 (13)	N6S2—N6S1—H6S1	119.3
C806—C801—H80C	119.7	C6S5—N6S1—H6S1	119.3
C802—C801—H80C	119.7	N6S1—N6S2—C6S7	119.7 (3)
C803—C802—C801	118.99 (12)	C17S—N6S3—C18S	129.5 (3)
C803—C802—C826	116.98 (13)	C17S—N6S3—H6S3	115.3
C801—C802—C826	124.02 (13)	C18S—N6S3—H6S3	115.3
C804—C803—C802	120.98 (15)	C26S—N6S4—H6S2	120.0
C804—C803—H80D	119.5	C26S—N6S4—H6S4	120.0
C802—C803—H80D	119.5	H6S2—N6S4—H6S4	120.0
C803—C804—C805	119.53 (15)	C6S6—C6S1—C6S2	120.7 (3)
C803—C804—H804	120.2	C6S6—C6S1—H6S5	119.6
C805—C804—H804	120.2	C6S2—C6S1—H6S5	119.6
C804—C805—C806	120.48 (13)	C6S3—C6S2—C6S1	118.7 (2)
C804—C805—N801	116.92 (13)	C6S3—C6S2—C26S	117.4 (2)
C806—C805—N801	122.59 (13)	C6S1—C6S2—C26S	123.7 (2)
C801—C806—C805	119.41 (13)	C6S4—C6S3—C6S2	121.2 (2)
C801—C806—H806	120.3	C6S4—C6S3—H6S6	119.4
C805—C806—H806	120.3	C6S2—C6S3—H6S6	119.4
N802—C807—C816	115.76 (12)	C6S3—C6S4—C6S5	119.5 (3)
N802—C807—C808	123.33 (12)	C6S3—C6S4—H6S7	120.3
C816—C807—C808	120.84 (11)	C6S5—C6S4—H6S7	120.3
O801—C808—C807	120.13 (12)	C6S4—C6S5—N6S1	117.4 (3)
O801—C808—C809	121.99 (12)	C6S4—C6S5—C6S6	120.2 (2)
C807—C808—C809	117.86 (12)	N6S1—C6S5—C6S6	122.3 (2)
C810—C809—C808	119.13 (12)	C6S1—C6S6—C6S5	119.7 (3)
C810—C809—C817	117.12 (12)	C6S1—C6S6—H6S8	120.2
C808—C809—C817	123.74 (12)	C6S5—C6S6—H6S8	120.2
C809—C810—C811	123.93 (13)	N6S2—C6S7—C16S	116.5 (2)
C809—C810—H810	118.0	N6S2—C6S7—C6S8	123.0 (2)
C811—C810—H810	118.0	C16S—C6S7—C6S8	120.5 (2)
C812—C811—C816	120.09 (13)	O6S1—C6S8—C6S9	122.7 (2)
C812—C811—C810	120.35 (13)	O6S1—C6S8—C6S7	119.3 (2)
C816—C811—C810	119.55 (13)	C6S9—C6S8—C6S7	117.9 (2)
C813—C812—C811	119.79 (14)	C10S—C6S9—C6S8	119.1 (2)
C813—C812—H812	120.1	C10S—C6S9—C17S	116.8 (2)
C811—C812—H812	120.1	C6S8—C6S9—C17S	124.2 (2)
C812—C813—C814	120.00 (15)	C6S9—C10S—C11S	124.1 (2)
C812—C813—H813	120.0	C6S9—C10S—H10S	118.0
C814—C813—H813	120.0	C11S—C10S—H10S	118.0
C815—C814—C813	120.91 (14)	C12S—C11S—C16S	120.1 (2)
C815—C814—H814	119.5	C12S—C11S—C10S	120.6 (2)
C813—C814—H814	119.5	C16S—C11S—C10S	119.2 (2)
C814—C815—C816	119.91 (13)	C13S—C12S—C11S	120.0 (3)
C814—C815—H815	120.0	C13S—C12S—H12S	120.0
C816—C815—H815	120.0	C11S—C12S—H12S	120.0
C815—C816—C811	119.26 (13)	C12S—C13S—C14S	119.8 (3)
C815—C816—C807	122.19 (12)	C12S—C13S—H13S	120.1
C811—C816—C807	118.55 (12)	C14S—C13S—H13S	120.1
O802—C817—N803	124.25 (14)	C15S—C14S—C13S	120.9 (3)
O802—C817—C809	120.86 (13)	C15S—C14S—H14S	119.6
N803—C817—C809	114.84 (12)	C13S—C14S—H14S	119.6
C823—C818—N803	125.42 (14)	C14S—C15S—C16S	120.1 (3)
C823—C818—C819	119.45 (14)	C14S—C15S—H15S	119.9
N803—C818—C819	115.13 (13)	C16S—C15S—H15S	119.9
O803—C819—C820	125.15 (15)	C15S—C16S—C11S	119.0 (2)
O803—C819—C818	114.13 (13)	C15S—C16S—C6S7	122.3 (2)
C820—C819—C818	120.71 (16)	C11S—C16S—C6S7	118.7 (2)
C819—C820—C821	119.41 (17)	O6S2—C17S—N6S3	124.2 (3)
C819—C820—H820	120.3	O6S2—C17S—C6S9	121.3 (3)
C821—C820—H820	120.3	N6S3—C17S—C6S9	114.5 (2)
C822—C821—C820	120.62 (15)	C23S—C18S—N6S3	124.7 (2)
C822—C821—H821	119.7	C23S—C18S—C19S	119.8 (2)
C820—C821—H821	119.7	N6S3—C18S—C19S	115.4 (2)
C821—C822—C823	120.16 (16)	O6S3—C19S—C20S	124.6 (3)
C821—C822—H822	119.9	O6S3—C19S—C18S	114.8 (2)
C823—C822—H822	119.9	C20S—C19S—C18S	120.5 (2)
C818—C823—C822	119.64 (16)	C19S—C20S—C21S	119.2 (3)
C818—C823—H823	120.2	C19S—C20S—H20S	120.4
C822—C823—H823	120.2	C21S—C20S—H20S	120.4
O803—C824—C825	106.76 (17)	C22S—C21S—C20S	120.6 (3)
O803—C824—H82A	110.4	C22S—C21S—H21S	119.7
C825—C824—H82A	110.4	C20S—C21S—H21S	119.7
O803—C824—H82B	110.4	C21S—C22S—C23S	120.4 (3)
C825—C824—H82B	110.4	C21S—C22S—H22S	119.8
H82A—C824—H82B	108.6	C23S—C22S—H22S	119.8
C824—C825—H82C	109.5	C18S—C23S—C22S	119.3 (3)
C824—C825—H82D	109.5	C18S—C23S—H23S	120.4
H82C—C825—H82D	109.5	C22S—C23S—H23S	120.4
C824—C825—H82E	109.5	O6S3—C24S—C25S	106.5 (3)
H82C—C825—H82E	109.5	O6S3—C24S—H24A	110.4
H82D—C825—H82E	109.5	C25S—C24S—H24A	110.4
O804—C826—N804	122.09 (13)	O6S3—C24S—H24B	110.4
O804—C826—C802	119.77 (13)	C25S—C24S—H24B	110.4
N804—C826—C802	118.15 (13)	H24A—C24S—H24B	108.6
C619—O603—C624	118.6 (2)	O6S4—C26S—N6S4	121.5 (3)
N602—N601—C605	120.93 (19)	O6S4—C26S—C6S2	120.1 (3)
N602—N601—H601	119.5	N6S4—C26S—C6S2	118.4 (3)
C605—N601—H601	119.5	CS19—O7S3—CS24	119.1 (3)
N601—N602—C607	119.81 (19)	N7S2—N7S1—C7S5	120.7 (3)
C617—N603—C618	129.20 (19)	N7S2—N7S1—H7S1	119.7
C617—N603—H603	115.4	C7S5—N7S1—H7S1	119.7
C618—N603—H603	115.4	N7S1—N7S2—C7S7	120.0 (3)
C626—N604—H60A	120.0	CS17—N7S3—CS18	128.9 (3)
C626—N604—H60B	120.0	CS17—N7S3—H7S3	115.6
H60A—N604—H60B	120.0	CS18—N7S3—H7S3	115.6
C606—C601—C602	120.87 (19)	CS26—N7S4—H7S2	120.0
C606—C601—H60C	119.6	CS26—N7S4—H7S4	120.0
C602—C601—H60C	119.6	H7S2—N7S4—H7S4	120.0
C603—C602—C601	118.69 (17)	C7S6—C7S1—C7S2	120.8 (3)
C603—C602—C626	117.26 (17)	C7S6—C7S1—H7S5	119.6
C601—C602—C626	124.05 (18)	C7S2—C7S1—H7S5	119.6
C604—C603—C602	121.16 (19)	C7S3—C7S2—C7S1	118.5 (2)
C604—C603—H60D	119.4	C7S3—C7S2—CS26	117.3 (2)
C602—C603—H60D	119.4	C7S1—C7S2—CS26	124.2 (2)
C603—C604—C605	119.57 (19)	C7S4—C7S3—C7S2	121.4 (2)
C603—C604—H604	120.2	C7S4—C7S3—H7S6	119.3
C605—C604—H604	120.2	C7S2—C7S3—H7S6	119.3
C604—C605—C606	120.22 (17)	C7S3—C7S4—C7S5	119.4 (2)
C604—C605—N601	117.32 (18)	C7S3—C7S4—H7S7	120.3
C606—C605—N601	122.46 (18)	C7S5—C7S4—H7S7	120.3
C601—C606—C605	119.46 (19)	C7S4—C7S5—C7S6	120.2 (2)
C601—C606—H606	120.3	C7S4—C7S5—N7S1	117.0 (3)
C605—C606—H606	120.3	C7S6—C7S5—N7S1	122.8 (2)
N602—C607—C616	116.09 (17)	C7S1—C7S6—C7S5	119.6 (2)
N602—C607—C608	123.23 (17)	C7S1—C7S6—H7S8	120.2
C616—C607—C608	120.62 (16)	C7S5—C7S6—H7S8	120.2
O601—C608—C609	122.61 (18)	N7S2—C7S7—CS16	116.0 (2)
O601—C608—C607	119.50 (18)	N7S2—C7S7—C7S8	123.2 (2)
C609—C608—C607	117.76 (17)	CS16—C7S7—C7S8	120.7 (2)
C610—C609—C608	118.98 (17)	O7S1—C7S8—C7S7	119.4 (2)
C610—C609—C617	117.26 (17)	O7S1—C7S8—C7S9	122.4 (3)
C608—C609—C617	123.62 (17)	C7S7—C7S8—C7S9	117.6 (2)
C609—C610—C611	124.30 (18)	CS10—C7S9—C7S8	118.9 (2)
C609—C610—H610	117.9	CS10—C7S9—CS17	117.1 (2)
C611—C610—H610	117.9	C7S8—C7S9—CS17	123.6 (2)
C612—C611—C616	120.04 (17)	C7S9—CS10—CS11	124.1 (2)
C612—C611—C610	120.70 (18)	C7S9—CS10—HS10	117.9
C616—C611—C610	119.26 (17)	CS11—CS10—HS10	117.9
C613—C612—C611	119.96 (19)	CS12—CS11—CS16	120.0 (2)
C613—C612—H612	120.0	CS12—CS11—CS10	120.5 (2)
C611—C612—H612	120.0	CS16—CS11—CS10	119.5 (2)
C612—C613—C614	119.9 (2)	CS13—CS12—CS11	120.0 (2)
C612—C613—H613	120.0	CS13—CS12—HS12	120.0
C614—C613—H613	120.0	CS11—CS12—HS12	120.0
C615—C614—C613	120.8 (2)	CS12—CS13—CS14	119.8 (2)
C615—C614—H614	119.6	CS12—CS13—HS13	120.1
C613—C614—H614	119.6	CS14—CS13—HS13	120.1
C614—C615—C616	120.04 (19)	CS15—CS14—CS13	120.9 (3)
C614—C615—H615	120.0	CS15—CS14—HS14	119.6
C616—C615—H615	120.0	CS13—CS14—HS14	119.6
C615—C616—C611	119.18 (17)	CS14—CS15—CS16	120.1 (2)
C615—C616—C607	121.92 (17)	CS14—CS15—HS15	119.9
C611—C616—C607	118.89 (17)	CS16—CS15—HS15	119.9
O602—C617—N603	124.16 (19)	CS15—CS16—CS11	119.1 (2)
O602—C617—C609	121.19 (18)	CS15—CS16—C7S7	122.2 (2)
N603—C617—C609	114.64 (17)	CS11—CS16—C7S7	118.6 (2)
C623—C618—N603	125.88 (19)	O7S2—CS17—N7S3	124.1 (3)
C623—C618—C619	119.46 (18)	O7S2—CS17—C7S9	121.6 (2)
N603—C618—C619	114.64 (18)	N7S3—CS17—C7S9	114.3 (2)
O603—C619—C620	125.8 (2)	CS23—CS18—N7S3	125.5 (3)
O603—C619—C618	113.73 (19)	CS23—CS18—CS19	119.6 (2)
C620—C619—C618	120.4 (2)	N7S3—CS18—CS19	114.9 (2)
C619—C620—C621	119.7 (2)	O7S3—CS19—CS20	125.7 (3)
C619—C620—H620	120.2	O7S3—CS19—CS18	113.7 (3)
C621—C620—H620	120.2	CS20—CS19—CS18	120.5 (3)
C622—C621—C620	120.5 (2)	CS19—CS20—CS21	119.3 (3)
C622—C621—H621	119.8	CS19—CS20—HS20	120.3
C620—C621—H621	119.8	CS21—CS20—HS20	120.3
C621—C622—C623	120.3 (2)	CS22—CS21—CS20	120.8 (3)
C621—C622—H622	119.8	CS22—CS21—HS21	119.6
C623—C622—H622	119.8	CS20—CS21—HS21	119.6
C618—C623—C622	119.6 (2)	CS21—CS22—CS23	120.3 (3)
C618—C623—H623	120.2	CS21—CS22—HS22	119.8
C622—C623—H623	120.2	CS23—CS22—HS22	119.8
O603—C624—C625	106.2 (2)	CS18—CS23—CS22	119.4 (3)
O603—C624—H62A	110.5	CS18—CS23—HS23	120.3
C625—C624—H62A	110.5	CS22—CS23—HS23	120.3
O603—C624—H62B	110.5	O7S3—CS24—CS25	106.5 (3)
C625—C624—H62B	110.5	O7S3—CS24—HS2A	110.4
H62A—C624—H62B	108.7	CS25—CS24—HS2A	110.4
C624—C625—H62C	109.5	O7S3—CS24—HS2B	110.4
C624—C625—H62D	109.5	CS25—CS24—HS2B	110.4
H62C—C625—H62D	109.5	HS2A—CS24—HS2B	108.6
C624—C625—H62E	109.5	O7S4—CS26—N7S4	121.1 (3)
H62C—C625—H62E	109.5	O7S4—CS26—C7S2	120.4 (3)
H62D—C625—H62E	109.5	N7S4—CS26—C7S2	118.4 (3)

Experimental details

	(model1)	(model2)
Crystal data
Chemical formula	C₂₆H₂₂N₄O₄	C₂₆H₂₂N₄O₄
M_r	454.48	454.48
Crystal system, space group	Monoclinic, B12₁/g1	Monoclinic, P2₁/a
Temperature (K)	100	100
a, b, c (Å)	14.4285 (5), 24.7715 (5), 24.9914 (8)	14.4270 (4), 24.7749 (3), 25.0108 (6)
β (°)	109.738 (3)	109.786 (2)
V (Å³)	8407.5 (4)	8411.8 (3)
Z	16	16
Radiation type	Synchrotron, λ = 0.70826 Å	Synchrotron, λ = 0.70826 Å
µ (mm⁻¹)	0.10	0.10
Crystal size (mm)	0.30 × 0.15 × 0.15	0.30 × 0.15 × 0.15

Data collection
Diffractometer	KM6 SNBL, Onyx CCD diffractometer	KM6 SNBL, Onyx CCD diffractometer
Absorption correction	Multi-scan (Agilent Technologies, 2012)	Multi-scan (Agilent Technologies, 2012)
T_min, T_max	0.586, 1.000	0.641, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	201947, 27617, 19694	405722, 55249, 28314
R_int	0.070	0.085
(sin θ/λ)_max (Å⁻¹)	0.929	0.928

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.118, 0.361, 1.40	0.186, 0.589, 2.03
No. of reflections	27617	55249
No. of parameters	822	1435
No. of restraints	528	1320
H-atom treatment	H-atom parameters constrained	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.77, −0.67	1.20, −1.90

Computer programs: (Agilent Technologies, 2012), SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), Mercury (Macrae et al., 2008).

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