Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids

Dithienylethenes (DTEs) are a promising class of organic photoswitches that can be used to create crystalline solids with properties controlled by light. However, the ability of DTEs to adopt multiple conformations, only one of which is photoactive, complicates the rational design of these materials. Herein, the synthesis and structural characterization of 19 crystalline solids containing a single DTE molecule are described. A novel D–D analysis of the molecular geometries obtained from rotational potential energy surface calculations and the ensemble of experimental structures were used to construct a crystal landscape for DTE. Of the 19 crystal structures, 17 contained photoinactive DTE rotamers and only 2 were photoactive. These results highlight the challenges associated with the design of these materials. Overall, the D–D analysis described herein provides rapid, effective and intuitive means of linking the molecular structure to photoactivity that could be applied more broadly to afford a general strategy for producing photoactive di­aryl­ethene-based crystalline solids.

1. Introduction

Crystal engineering is a powerful tool used to design and synthesize new materials with specific physical and chemical properties by exploiting the role that individual intermolecular interactions play when forming crystalline solids (Nangia & Desiraju, 2019). Without a doubt, crystal engineering has been central to the development of crystalline materials tailored for a wide range of chemical applications including pharmaceuticals (Karimi-Jafari et al., 2018; Duggirala et al., 2016; Guo et al., 2021), biosensors (Fu et al., 2023), gas separation and storage (Shekhah et al., 2018; Cheng et al., 2022), and electronics and optics (Kandambeth et al., 2022; Jiang et al., 2021; Dar & Rashid, 2021).

Traditionally, crystal structures are viewed as repeating patterns of atoms, molecules or ions arranged in a three-dimensional lattice. However, a particularly powerful concept in crystal engineering is to instead view the same crystal structure as a rich structural landscape in which the position of a molecule in a single crystal is a data point on this landscape (Desiraju, 2021). Different crystallizing conditions can lead to the formation of different crystal structures, each with its own unique set of properties. Therefore, it is important to assess a wide variety of crystallizing conditions to produce crystalline solids (Samanta et al., 2021; Tothadi & Desiraju, 2012; Singh et al., 2016; Ranjan et al., 2020; Rajkumar & Desiraju, 2021). Consequently, a wide variety of crystalline solids including polymorphs, hydrates, solvates, co-crystals and metal–organic frameworks can help deepen our understanding of how the molecule of interest is impacted by the surrounding crystalline environment and vice versa. This includes identifying supramolecular synthons and non-covalent interactions that are important in the formation of crystals, which inevitably affects the physical and chemical properties of crystalline solids, such as their solubility and melting point.

The changing crystalline environments directly impact the molecule of interest and ultimately the functionally important properties of the crystal, including water sorption (Reutzel-Edens & Bhardwaj, 2020), electronic properties (Narayanan et al., 2017; Sun et al., 2019), detonation properties (Landenberger et al., 2015; Kent et al., 2018; Aakeröy et al., 2015b) and thermal stability (Aakeröy et al., 2015a; Angevine et al., 2022b,a) among others. Likewise, photoactivity in the solid state is another property heavily influenced by crystal structure (Yelgaonkar et al., 2020; Campillo-Alvarado et al., 2020; Borchers et al., 2022).

Dithienylethenes (DTEs) are a promising class of molecules for use in organic solid-state photoswitches. DTEs are attractive because they are solid-state reactive, both isomers are thermally stable and they are fatigue resistant (Fukaminato et al., 2001; Herder et al., 2015; Kitagawa et al., 2013; Kobatake et al., 2000, 2002, 2007; Shibata et al., 2002). However, the rational design process for DTE-based crystalline solids is complicated by their conformational flexibility. The two thio­phene rings can rotate around the central ethyl­ene bridge, which gives rise to parallel and anti-parallel rotational isomers (Zhang & Tian, 2018; Rice et al., 2020; Cox et al., 2016). DTE molecules are considered to be potentially photoactive in the solid state when they adopt the antiparallel geometry and have an interatomic distance between the two active carbon atoms of less than 4.2 Å (see infra) (Kobatake et al., 2002). If neither of these conditions are met, the molecule is not expected to be photoactive. That said, the geometry of the DTEs within the crystalline structure profoundly affects their functionality as a photoswitch. Thus, the development and assessment of the crystal structure landscape for these materials will play a critical role in the rational design of future DTE-based materials with desired molecular geometries.

Herein we report the synthesis of (Z)-1,2-bis­(2-methyl-5-(pyridin-4-yl)thio­phen-3-yl)-1,2-di­phenyl­ethene (DTE), a bulky acyclic DTE molecule with a pyridyl functionalized thio­phene pendant groups (Fig. 1). We incorporated DTE into 19 different crystalline solids such as polymorphs, co-crystals, coordination polymers and metal–organic frameworks. Single-crystal X-ray diffraction (SCXRD) analysis revealed that only 2 of the 19 crystal structures contained DTE in the photoactive geometry. These findings led to the development of a novel scalar-based approach to parametrizing the DTE geometry, which may be applied more broadly to this class of photoactive molecules.

Figure 1 Chemical structure of (Z)-1,2-bis­(2-methyl-5-(pyridin-4-yl)thio­phen-3-yl)-1,2-di­phenyl­ethene (DTE).

2. Methods

2.1. Synthesis and characterization

All reagents were purchased from commercial sources and used as received unless otherwise noted. ¹H NMR spectra were obtained on a Varian Inova-400 or Varian Inova-500 operating at 400 and 500 MHz, respectively. ¹H NMR peaks are referenced to residual solvent signals in CDCl₃ at 7.26 p.p.m. (Gottlieb et al., 1997). SCXRD data were collected on a rotating anode source or using synchrotron radiation. Full details of the synthesis and characterization are provided in the supporting information (Fig. S1) which includes a detailed list of co-formers and linkers used for synthesizing crystals (Fig. S2).

2.2. Nomenclature

Each of the 19 crystal structures comprise one or two crystallographically unique DTEs. The following naming convention will be used to differentiate between these structures and their crystallographically unique DTEs. Each crystal structure is assigned a number X and labelled DTE-[X]. If DTE-[X] has one crystallographically unique DTE in the asymmetric unit, DTE itself will be referred to as DTE-X. If DTE-[X] has two crystallographically unique DTEs in the asymmetric unit, DTE-Xa or DTE-Xb will be used to refer to individual DTEs, while DTE-Xa/b will be used to refer to both DTEs.

2.3. Computational methods

All calculations were performed using density functional theory (DFT) with the computational software suite Gaussian09 (Revision D.01; Frisch et al., 2013). The hybrid functional ωB97X-D with the 6-31G(d) basis set was used for all calculations (Chai & Head-Gordon, 2008). DTE and the methyl-substituted variation were geometry optimized in the anti-active geometry. The vibrational frequencies of each optimized DTE were calculated to verify that each geometry was a true energetic minimum.

Relaxed potential energy surface (RPES) scans were performed on the optimized DTE and its methyl-substituted variant. The torsion angle Φ_A[C18, C1, C8, C11] was rotated by ±1° increments creating a clockwise (CW, −1°, negative) or counter-clockwise (CCW, +1°, positive) rotation about the C1—C8 bond (Fig. 1). After each 1° increment, a geometry optimization was performed on the molecule while keeping Φ_A rigid. These rotation and geometry optimization processes were performed in succession until all values of Φ_A within ±180° were examined for a total of 360°. All resulting energies were converted from Hartree to kcal mol⁻¹.

In addition to Φ_A, three other parameters were used to assess the geometries of DTE (Fig. 2): the relative orientation of methyl groups at the active carbon atoms (Φ_B), the interatomic distance between the active carbon atoms (D_active) and the interatomic distance between the methyl carbon atoms bonded to the active carbon atoms (D_Me-Me). The relative orientation of methyl groups at the active carbon atoms is defined as the torsion angle Φ_B[C12, C11, C28, C29]. D_active is defined as the interatomic distance between carbon atoms C11 and C28. D_Me-Me is defined as the interatomic distance between carbon atoms C12 and C29.

Figure 2 Representation of DTE identifying the atoms used to calculate the parameters φA (orange solid line), φB (green solid line), DMe-Me (red dash line) and Dactive (purple dash line).

3. Results and discussion

3.1. Summary of crystal structures obtained

A total of 19 DTE-[1–19] single crystals containing DTE were analysed using SCXRD. Two neat crystal structures of DTE (DTE-[1,2]) are polymorphs. Four crystal structures (DTE-[3–6]) are co-crystals with multitopic carb­oxy­lic acids. Four crystal structures (DTE-[7–10]) are isostructural coordination polymers with the metals cobalt, nickel, zinc and cadmium. Crystal structures DTE-[11,12] are two unique coordination polymers with copper coordinated to iodine and bromine, respectively. The remaining crystal structures (DTE-[13–19]) were produced from MOF syntheses in which zinc and DTE were solvothermally reacted with various multitopic carb­oxy­lic acids. Five of the crystal structures (DTE-[3,4,6,14,15]) possess two crystallographically unique DTEs. Altogether, the present work includes a total of 24 unique DTE geometries arising from 19 crystal structures. By visual inspection, 6 of the molecules (DTE-4a/b,5,6a/b,11) were assigned to the P3/P4 conformation. A total of 16 molecules, DTE-1,2,3a/b,7–10,12,13,14a/b,15a/b,16,17, were assigned the AP2 conformation, and the two remaining molecules, DTE-18,19, were assigned the AP1 conformation. The conformer assignments and structural parameters for the experimental DTE geometries are provided in Table S1 of the supporting information. Additionally, the photoactivity of each crystal structure was confirmed by irradiating a single crystal with UV light. The single crystal was deemed photoactive if it showed any observable colour change, otherwise it was deemed photoinactive.

3.2. Relaxed potential energy scan

The RPES plot for DTE reveals eight energetic minima and eight energetic maxima split evenly between each scan direction [Fig. 3(b)]. The four sets of energetic minima correspond to four discrete conformers: two conformers with antiparallel geometry (DTE-AP1 and DTE-AP2) and two conformers with parallel geometry (DTE-P3 and DTE-P4). Fig. 3(a) depicts each geometry from 2 different perspectives. The orientation of the vectors and characterizes each geometry. The antiparallel geometry is characterized by the two vectors pointing in approximately opposite directions, whereas the parallel geometry occurs when two vectors point in a similar direction.

Figure 3 (a) The four (+)-DTE conformers viewed from front and side perspectives. (b) RPES plot for DTE. Filled shapes represent +1° increments, while empty shapes represent −1° increments. AP1 (black, square), AP2 (red, circle), P3 (green, triangle) and P4 (blue, diamond).

The torsion angles (Φ_A) and energies relative to the lowest-energy conformer DTE-P3 (ΔE) are summarized in Table 1. These four conformers will be used to analyse the conformers observed in the single-crystal structures.

Table 1
Relative energy (ΔE) and selected structural parameters for DTE RPES scans

Conformer	ΔE (kcal mol^−1)	ΦA (°)	ΦB (°)	Dactive (Å)	DMe-Me (Å)
(+)DTE-AP1	1.11	51.46	173.76	3.45	4.47
(+)DTE-AP2	2.04	127.46	−84.97	5.19	7.25
(+)DTE-P3	0.00	−133.54	−29.77	3.87	3.91
(+)DTE-P4	0.04	−55.54	30.42	3.86	3.90
(−)DTE-AP1	1.11	51.46	173.76	3.45	4.47
(−)DTE-AP2	1.89	132.46	−94.49	5.18	7.22
(−)DTE-P3	0.00	−133.54	−29.91	3.87	3.91
(−)DTE-P4	1.87	−54.54	37.95	3.97	3.92

The DTE-AP1 and DTE-AP2 conformers can be interconverted by rotating each thienyl moiety in the same direction. This concerted rotation of the thienyl moieties results in Φ_A increasing from 51.46° for DTE-AP1 to 127.46° for DTE-AP2. Consequently, D_active also increases during this process from 3.45 Å for DTE-AP1 to 5.19 Å for DTE-AP2. The photoactivity of dithienylethenes is well established and requires the antiparallel geometry and for D_active to be less than 4.2 Å. Though DTE-AP1 and DTE-AP2 have the correct geometry necessary to be photoactive, only DTE-AP1 is potentially photoactive (D_active = 3.45 Å). This indicates that D_active is the most significant distinction in photoactivity between the two antiparallel conformers. The two parallel conformers can be interconverted in a similar way to the two antiparallel conformers. Although D_active is less than 4.2 Å for the two parallel conformers (DTE-P3 and DTE-P4), their geometry prohibits any photoactivity.

The energy differences between each scan direction are 0.00 kcal mol⁻¹ for DTE-AP1, 0.15 kcal mol⁻¹ for DTE-AP2, 0.00 kcal mol⁻¹ for DTE-P3 and 1.83 kcal mol⁻¹ for DTE-P4. The larger energy difference between each scan direction for DTE-P4 is caused by a difference in the degree of planarity between the pyridyl rings and thio­phene rings (Fig. S3).

An RPES scan on a similar molecule in which the pyridyl rings were substituted with methyl groups resulted in no significant scan-dependent differences in energy for any of the conformers (Table S2, Fig. S4). Furthermore, the ΔE values for the two methyl-substituted parallel conformers (P3 and P4) were almost identical at ∼0.36 kcal mol⁻¹. Thus, the DTE-P3 and DTE-P4 conformers will be generally described as a singular species of quasi-enantiomers and labelled DTE-P3/P4.

The increase in energy of each conformer as they approach their respective energetic maximum is caused by an increasingly unfavourable steric interaction between the phenyl rings on the backbone and the methyl group bonded to the active carbon. This interaction is seen as the phenyl rings and methyl groups rotating in a concerted effort to reduce their interaction with each other. Smaller energetic barriers are observed between the anti–anti and para–para rotamers, whereas the larger barriers are observed between the anti–para and para–anti geometries.

3.3. DTE scalar-based parameterization

The DTE conformer type is critically important to the photoactivity of a crystalline solid and has been traditionally assigned by visually inspecting the DTE molecule itself. However, this method can be time-consuming and subjective. To address this issue, we developed a series of DTE parameters (D_active, D_Me-Me and Φ_B) that can be quickly calculated and used to unambiguously determine the conformer type and visualize the crystal landscape.

The first parameter, D_active, provides some information, but it is not enough information to unambiguously determine the type of conformer. As mentioned earlier, the photoactivity of DTE molecules depends on both the molecular geometry and the value of D_active. DTE molecules with D_active > 4.2 Å are not expected to be photoactive. However, the photoactivity of DTE molecules with D_active < 4.2 Å depends on the orientation of thio­phene rings. Thus, we attempted to combine D_active with two different vector-based parameters that represent the orientation of the thio­phene rings such as Φ_B [Fig. S5(a)]. Since enantiomeric pairs of any given DTE molecule have the same values but opposite signs, we were unable to unambiguously assign rotamers using them [Fig. S5(b)]. Therefore, the parameters for a given DTE conformer may be indistinguishable from those of the enantiomer of a different conformer [Fig. S5(c)].

The use of scalar-based parameters, namely interatomic distances, eliminates complications arising from the sign of the relative orientation of vectors. Likewise, these values are invariant to structure inversion. In other words, enantiomeric pairs will possess identical values. Therefore, we combined D_active with another scalar-based parameter D_Me-Me to describe the photoactive nature of DTE molecules. When used together, these two parameters describe how the thio­phene rings are orientated relative to each other. The plot of D_Me-Me versus D_active for the calculated DTE geometries takes on the shape of a broken ellipse (Fig. 4).

Figure 4 Dactive versus DMe-Me. Filled shapes represent +1° increments, while empty shapes represent −1° increments. AP1 (square), AP2 (circle), P3 (diamond) and P4 (triangle), Experimental (orange star). Heatmap represents the relative energy ΔE (kcal mol^−1).

The lowest-energy calculated structures (ΔE < 5 kcal mol⁻¹) for each of the conformers fall into one of three distinct regions. Region I, which contains the lowest-energy AP1 conformers, is characterized by D_active < D_Me-Me and D_active < 4.20 Å. Region II, where D_active > D_Me-Me and D_active > 4.20 Å, contains the AP2 conformers. Region III, where D_active ≃ D_Me-Me and D_active < 5.0 Å, comprises the P3/P4 conformers. Some overlap between regions does exist for the calculated structures. For example, the calculated structures for the two antiparallel conformers are present where 3.70 Å < D_active < 4.70 Å and 5.20 Å < D_Me-Me < 6.70 Å. However, this overlap only occurs for high-energy structures of a given conformer (ΔE > 5 kcal mol⁻¹), and the geometries for which are unlikely to be observed in a crystalline solid.

D–D analysis (D_active–D_Me-Me analysis) of the crystal structures confirmed that the experimental DTE geometries were clustered into the three regions described above. As anticipated, we found that the structures containing the AP1, AP2 and P3/P4 conformers are exclusively located in regions I, II and III, respectively. In fact, it is notable that most of the experimental structures are observed near the lowest-energy calculated structures. Though crystal packing forces may lead to slight deviations from the calculated minimum structures, the observed structures agree well with the minimum energy structures for each conformer type.

4. Conclusions

We found that 17 of the 19 observed DTE crystal structures (89.5%) contained a photoinactive conformer. Of these, 13 included the AP2 rotamer and 4 included the P3/P4 rotamers. The photoactive AP1 rotamer was only observed in 2 of the 19 crystal structures (10.5%). These results highlight the challenges associated with the design and synthesis of functional DTE-based crystalline materials. These challenges can be applied more broadly to any conformationally flexible system in which a specific conformation is desired in the crystalline phase. In the present case, the desired photoactivity is directly linked to the DTE conformation, which is not easily controlled in the crystalline state.

Future work will include higher level computational methods on gas phase and solvated DTE to improve the accuracy of rotamer energies. Periodic calculations using experimental crystal structures will be challenging, as these systems are large and complex. However, these calculations could provide valuable insight into the non-covalent interactions responsible for the stabilization of a given conformer within a structure.

The D–D analysis presented herein provides a rapid, effective and intuitive means of relating experimental and computational DTE geometries for the construction of the crystal landscape. The determination of the crystal landscape for this DTE, and more broadly for all di­aryl­ethenes, will provide structural insights that will link the supramolecular interactions found in crystalline solids to the observed conformers, and thus provide a basis for the rational design of next-generation photoactive crystalline materials. Crystal structure landscape analyses based on important geometric parameters and other key properties of interest will serve as an indispensable tool for the broader crystal engineering community.

5. Related literature

The following references are cited in the supporting information: Sheldrick (2008, 2015a,b); Dolomanov et al. (2009); Bruker (2013); Müller et al. (2006).

Supporting information

Computing details

For all structures, cell refinement: SAINT V8.40B (Bruker AXS, 2016); data reduction: SAINT V8.40B (Bruker AXS, 2016). Program(s) used to solve structure: SHELXT 2018/2 (Sheldrick, 2018) for dte-1, dte-2, dte-3, dte-5, dte-6, dte-8, dte-9, dte-11, dte-12, dte-14, dte-19; SHELXT (Sheldrick, 2015) for dte-4, dte-7, dte-13, dte-15, dte-16, dte-17; SHELXS (Sheldrick, 2008) for dte-10, dte-18. Program(s) used to refine structure: SHELXL 2019/2 (Sheldrick, 2015) for dte-1, dte-2, dte-3, dte-4, dte-5, dte-6, dte-7, dte-9, dte-10, dte-12, dte-13, dte-14, dte-15, dte-16, dte-17, dte-18, dte-19; XL (Sheldrick, 2008) for dte-8; SHELXL 2018/3 (Sheldrick, 2015) for dte-11. For all structures, molecular graphics: Olex2 1.5 (Dolomanov et al., 2009); software used to prepare material for publication: Olex2 1.5 (Dolomanov et al., 2009).

(dte-1)

Crystal data

C34H26N2S2	Z = 2
Mr = 526.69	F(000) = 552
Triclinic, P1	Dx = 1.314 Mg m^−3
a = 9.4895 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.6539 (5) Å	Cell parameters from 5978 reflections
c = 13.4967 (6) Å	θ = 2.5–30.5°
α = 114.125 (1)°	µ = 0.23 mm^−1
β = 100.242 (1)°	T = 90 K
γ = 91.853 (1)°	Prism, colourless
V = 1331.32 (10) Å^3	0.06 × 0.04 × 0.04 mm

Data collection

Bruker APEX-II CCD diffractometer	5311 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.044
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0645 before and 0.0476 after correction. The Ratio of minimum to maximum transmission is 0.9487. The λ/2 correction factor is Not present.	θmax = 28.3°, θmin = 1.7°
Tmin = 0.708, Tmax = 0.746	h = −12→12
27314 measured reflections	k = −15→15
6607 independent reflections	l = −17→17

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.044	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.104	w = 1/[σ^2(Fo^2) + (0.0429P)^2 + 0.7802P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
6607 reflections	Δρmax = 0.47 e Å^−3
347 parameters	Δρmin = −0.31 e Å^−3
0 restraints

Special details

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

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

	x	y	z	Uiso*/Ueq
C28	0.91627 (18)	0.62834 (16)	0.64367 (14)	0.0142 (3)
S1	0.58835 (4)	1.02666 (4)	0.87103 (4)	0.01439 (10)
C10	0.76546 (18)	0.99163 (16)	0.88068 (14)	0.0128 (3)
C11	0.52011 (18)	0.86946 (15)	0.82114 (14)	0.0129 (3)
C9	0.76878 (18)	0.86485 (15)	0.84708 (14)	0.0127 (3)
H9	0.856036	0.827102	0.846801	0.015*
C13	0.88700 (18)	1.09025 (16)	0.91614 (14)	0.0143 (3)
C8	0.62978 (17)	0.79315 (15)	0.81222 (13)	0.0119 (3)
C12	0.35974 (18)	0.83449 (17)	0.79230 (16)	0.0170 (4)
H12A	0.3266 (5)	0.8416 (12)	0.8573 (8)	0.026*
H12B	0.3365 (4)	0.7492 (11)	0.7368 (10)	0.026*
H12C	0.3138 (6)	0.8904 (10)	0.7645 (10)	0.026*
C14	1.01583 (19)	1.06155 (17)	0.87984 (15)	0.0180 (4)
H14	1.027779	0.976739	0.834367	0.022*
C17	0.87903 (19)	1.21650 (16)	0.98366 (15)	0.0175 (4)
H17	0.795051	1.240847	1.012570	0.021*
C1	0.61018 (17)	0.65304 (15)	0.77249 (13)	0.0116 (3)
C15	1.1264 (2)	1.15862 (18)	0.91107 (15)	0.0214 (4)
H15	1.213478	1.136878	0.886270	0.026*
C16	0.9952 (2)	1.30704 (17)	1.00858 (16)	0.0212 (4)
H16	0.986175	1.392893	1.053178	0.025*
C2	0.50803 (17)	0.60160 (15)	0.82062 (14)	0.0113 (3)
C18	0.68780 (17)	0.58015 (15)	0.69992 (13)	0.0111 (3)
N1	1.11814 (17)	1.28076 (15)	0.97380 (13)	0.0225 (3)
C3	0.50885 (18)	0.66158 (16)	0.93420 (14)	0.0138 (3)
H3	0.573694	0.735793	0.980099	0.017*
C7	0.40814 (18)	0.49477 (16)	0.75445 (15)	0.0144 (3)
H7	0.404165	0.453784	0.676846	0.017*
C19	0.70010 (17)	0.44391 (15)	0.67251 (14)	0.0127 (3)
C25	0.77183 (17)	0.63527 (15)	0.64299 (14)	0.0120 (3)
C4	0.41591 (19)	0.61379 (17)	0.98055 (15)	0.0164 (3)
H4	0.418971	0.654775	1.058031	0.020*
C6	0.31463 (18)	0.44817 (16)	0.80146 (15)	0.0171 (4)
H6	0.247449	0.375567	0.755518	0.021*
C20	0.69596 (18)	0.35851 (16)	0.56270 (15)	0.0153 (3)
H20	0.678680	0.387105	0.505513	0.018*
C24	0.72781 (18)	0.39981 (16)	0.75531 (15)	0.0159 (3)
H24	0.731417	0.456148	0.830440	0.019*
C26	0.70911 (18)	0.70216 (15)	0.58098 (14)	0.0131 (3)
H26	0.609987	0.714434	0.571398	0.016*
C5	0.31820 (18)	0.50631 (17)	0.91450 (16)	0.0172 (4)
H5	0.255078	0.473407	0.946375	0.021*
C21	0.71666 (19)	0.23264 (17)	0.53585 (16)	0.0197 (4)
H21	0.712087	0.175648	0.460751	0.024*
C23	0.75014 (19)	0.27408 (18)	0.72857 (17)	0.0207 (4)
H23	0.769661	0.245328	0.785573	0.025*
C27	0.80506 (17)	0.74678 (16)	0.53679 (14)	0.0132 (3)
S2	0.97545 (4)	0.70693 (4)	0.57188 (4)	0.01602 (10)
C29	1.02376 (19)	0.57089 (18)	0.69953 (16)	0.0205 (4)
H29A	1.0876 (12)	0.5358 (12)	0.6552 (8)	0.031*
H29B	0.9768 (6)	0.5094 (12)	0.7115 (10)	0.031*
H29C	1.0725 (12)	0.6323 (8)	0.7660 (10)	0.031*
C22	0.74402 (19)	0.19042 (17)	0.61895 (17)	0.0222 (4)
H22	0.758534	0.104500	0.600946	0.027*
C30	0.77912 (18)	0.81400 (15)	0.46543 (14)	0.0137 (3)
C31	0.64090 (19)	0.83757 (17)	0.42852 (15)	0.0173 (4)
H31	0.560920	0.812916	0.451847	0.021*
C34	0.89056 (19)	0.85427 (17)	0.42800 (15)	0.0180 (4)
H34	0.986959	0.840801	0.450384	0.022*
C32	0.6210 (2)	0.89704 (17)	0.35775 (16)	0.0199 (4)
H32	0.525673	0.911184	0.333258	0.024*
C33	0.8596 (2)	0.91400 (18)	0.35802 (15)	0.0205 (4)
H33	0.937693	0.941181	0.334382	0.025*
N2	0.72787 (17)	0.93605 (14)	0.32147 (13)	0.0205 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C28	0.0142 (8)	0.0142 (8)	0.0147 (8)	0.0001 (6)	0.0033 (6)	0.0066 (7)
S1	0.0136 (2)	0.00990 (19)	0.0197 (2)	0.00043 (15)	0.00397 (16)	0.00621 (17)
C10	0.0129 (8)	0.0148 (8)	0.0112 (8)	−0.0005 (6)	0.0027 (6)	0.0059 (7)
C11	0.0146 (8)	0.0107 (7)	0.0138 (8)	−0.0020 (6)	0.0032 (6)	0.0056 (6)
C9	0.0123 (8)	0.0131 (8)	0.0131 (8)	−0.0003 (6)	0.0031 (6)	0.0060 (7)
C13	0.0162 (8)	0.0147 (8)	0.0132 (8)	−0.0019 (6)	0.0014 (6)	0.0080 (7)
C8	0.0125 (8)	0.0124 (8)	0.0105 (8)	−0.0003 (6)	0.0031 (6)	0.0043 (6)
C12	0.0121 (8)	0.0167 (8)	0.0245 (9)	0.0014 (6)	0.0041 (7)	0.0110 (7)
C14	0.0190 (9)	0.0177 (8)	0.0158 (9)	−0.0011 (7)	0.0046 (7)	0.0055 (7)
C17	0.0164 (8)	0.0161 (8)	0.0192 (9)	−0.0011 (7)	0.0036 (7)	0.0070 (7)
C1	0.0113 (7)	0.0115 (7)	0.0117 (8)	−0.0007 (6)	0.0010 (6)	0.0052 (6)
C15	0.0170 (9)	0.0270 (10)	0.0195 (9)	−0.0043 (7)	0.0057 (7)	0.0088 (8)
C16	0.0224 (9)	0.0145 (8)	0.0235 (10)	−0.0030 (7)	0.0006 (8)	0.0069 (8)
C2	0.0101 (7)	0.0090 (7)	0.0163 (8)	0.0023 (6)	0.0038 (6)	0.0062 (6)
C18	0.0094 (7)	0.0127 (7)	0.0122 (8)	0.0007 (6)	0.0014 (6)	0.0067 (6)
N1	0.0228 (8)	0.0246 (8)	0.0202 (8)	−0.0070 (7)	0.0024 (7)	0.0109 (7)
C3	0.0119 (8)	0.0123 (8)	0.0161 (8)	0.0007 (6)	0.0029 (6)	0.0051 (7)
C7	0.0148 (8)	0.0117 (8)	0.0158 (8)	0.0018 (6)	0.0044 (7)	0.0044 (7)
C19	0.0086 (7)	0.0126 (8)	0.0169 (8)	0.0009 (6)	0.0045 (6)	0.0055 (7)
C25	0.0127 (8)	0.0108 (7)	0.0120 (8)	0.0001 (6)	0.0040 (6)	0.0040 (6)
C4	0.0164 (8)	0.0194 (9)	0.0175 (9)	0.0048 (7)	0.0073 (7)	0.0102 (7)
C6	0.0132 (8)	0.0120 (8)	0.0253 (10)	−0.0006 (6)	0.0040 (7)	0.0072 (7)
C20	0.0139 (8)	0.0157 (8)	0.0167 (8)	0.0009 (6)	0.0056 (7)	0.0064 (7)
C24	0.0145 (8)	0.0171 (8)	0.0185 (9)	0.0030 (7)	0.0051 (7)	0.0092 (7)
C26	0.0124 (8)	0.0126 (8)	0.0142 (8)	0.0019 (6)	0.0044 (6)	0.0049 (7)
C5	0.0148 (8)	0.0174 (8)	0.0269 (10)	0.0031 (7)	0.0095 (7)	0.0147 (8)
C21	0.0162 (8)	0.0140 (8)	0.0242 (9)	0.0003 (7)	0.0094 (7)	0.0016 (7)
C23	0.0165 (9)	0.0215 (9)	0.0307 (10)	0.0050 (7)	0.0050 (8)	0.0173 (8)
C27	0.0117 (8)	0.0132 (8)	0.0139 (8)	0.0003 (6)	0.0028 (6)	0.0049 (7)
S2	0.01060 (19)	0.0217 (2)	0.0203 (2)	0.00139 (16)	0.00575 (16)	0.01239 (18)
C29	0.0152 (8)	0.0256 (10)	0.0238 (10)	0.0032 (7)	0.0032 (7)	0.0138 (8)
C22	0.0167 (9)	0.0152 (9)	0.0384 (11)	0.0063 (7)	0.0119 (8)	0.0121 (8)
C30	0.0179 (8)	0.0106 (7)	0.0112 (8)	−0.0013 (6)	0.0042 (6)	0.0030 (6)
C31	0.0164 (8)	0.0183 (8)	0.0217 (9)	0.0018 (7)	0.0072 (7)	0.0117 (7)
C34	0.0151 (8)	0.0221 (9)	0.0176 (9)	−0.0022 (7)	0.0028 (7)	0.0098 (7)
C32	0.0193 (9)	0.0191 (9)	0.0251 (10)	0.0038 (7)	0.0055 (7)	0.0126 (8)
C33	0.0210 (9)	0.0220 (9)	0.0194 (9)	−0.0056 (7)	0.0054 (7)	0.0098 (8)
N2	0.0256 (8)	0.0168 (7)	0.0215 (8)	0.0007 (6)	0.0058 (7)	0.0102 (7)

Geometric parameters (Å, º)

C28—C25	1.374 (2)	C19—C20	1.400 (2)
C28—S2	1.7259 (17)	C19—C24	1.399 (2)
C28—C29	1.497 (2)	C25—C26	1.431 (2)
S1—C10	1.7374 (17)	C4—H4	0.9500
S1—C11	1.7287 (16)	C4—C5	1.393 (2)
C10—C9	1.360 (2)	C6—H6	0.9500
C10—C13	1.466 (2)	C6—C5	1.387 (3)
C11—C8	1.380 (2)	C20—H20	0.9500
C11—C12	1.501 (2)	C20—C21	1.390 (2)
C9—H9	0.9500	C24—H24	0.9500
C9—C8	1.430 (2)	C24—C23	1.392 (2)
C13—C14	1.397 (2)	C26—H26	0.9500
C13—C17	1.392 (2)	C26—C27	1.368 (2)
C8—C1	1.489 (2)	C5—H5	0.9500
C12—H12A	0.957 (11)	C21—H21	0.9500
C12—H12B	0.957 (11)	C21—C22	1.387 (3)
C12—H12C	0.957 (11)	C23—H23	0.9500
C14—H14	0.9500	C23—C22	1.389 (3)
C14—C15	1.391 (2)	C27—S2	1.7351 (17)
C17—H17	0.9500	C27—C30	1.465 (2)
C17—C16	1.395 (2)	C29—H29A	0.915 (12)
C1—C2	1.492 (2)	C29—H29B	0.915 (12)
C1—C18	1.357 (2)	C29—H29C	0.915 (12)
C15—H15	0.9500	C22—H22	0.9500
C15—N1	1.340 (3)	C30—C31	1.395 (2)
C16—H16	0.9500	C30—C34	1.395 (2)
C16—N1	1.332 (3)	C31—H31	0.9500
C2—C3	1.399 (2)	C31—C32	1.383 (2)
C2—C7	1.400 (2)	C34—H34	0.9500
C18—C19	1.489 (2)	C34—C33	1.384 (3)
C18—C25	1.492 (2)	C32—H32	0.9500
C3—H3	0.9500	C32—N2	1.343 (2)
C3—C4	1.389 (2)	C33—H33	0.9500
C7—H7	0.9500	C33—N2	1.333 (2)
C7—C6	1.391 (2)
C25—C28—S2	110.94 (13)	C28—C25—C18	124.64 (15)
C25—C28—C29	130.41 (16)	C28—C25—C26	112.35 (15)
C29—C28—S2	118.58 (13)	C26—C25—C18	123.00 (14)
C11—S1—C10	92.59 (8)	C3—C4—H4	119.7
C9—C10—S1	110.19 (12)	C3—C4—C5	120.63 (16)
C9—C10—C13	128.19 (16)	C5—C4—H4	119.7
C13—C10—S1	121.57 (13)	C7—C6—H6	119.6
C8—C11—S1	111.00 (12)	C5—C6—C7	120.87 (16)
C8—C11—C12	129.81 (15)	C5—C6—H6	119.6
C12—C11—S1	119.17 (12)	C19—C20—H20	119.4
C10—C9—H9	122.8	C21—C20—C19	121.18 (17)
C10—C9—C8	114.33 (15)	C21—C20—H20	119.4
C8—C9—H9	122.8	C19—C24—H24	119.7
C14—C13—C10	120.85 (16)	C23—C24—C19	120.56 (17)
C17—C13—C10	122.35 (16)	C23—C24—H24	119.7
C17—C13—C14	116.76 (16)	C25—C26—H26	123.1
C11—C8—C9	111.89 (15)	C27—C26—C25	113.80 (15)
C11—C8—C1	125.47 (15)	C27—C26—H26	123.1
C9—C8—C1	122.64 (14)	C4—C5—H5	120.6
C11—C12—H12A	109.5	C6—C5—C4	118.89 (16)
C11—C12—H12B	109.5	C6—C5—H5	120.6
C11—C12—H12C	109.5	C20—C21—H21	120.1
H12A—C12—H12B	109.5	C22—C21—C20	119.84 (17)
H12A—C12—H12C	109.5	C22—C21—H21	120.1
H12B—C12—H12C	109.5	C24—C23—H23	119.8
C13—C14—H14	120.4	C22—C23—C24	120.33 (17)
C15—C14—C13	119.20 (17)	C22—C23—H23	119.8
C15—C14—H14	120.4	C26—C27—S2	110.10 (13)
C13—C17—H17	120.2	C26—C27—C30	129.11 (15)
C13—C17—C16	119.51 (17)	C30—C27—S2	120.74 (12)
C16—C17—H17	120.2	C28—S2—C27	92.79 (8)
C8—C1—C2	116.38 (14)	C28—C29—H29A	109.5
C18—C1—C8	119.90 (14)	C28—C29—H29B	109.5
C18—C1—C2	123.66 (15)	C28—C29—H29C	109.5
C14—C15—H15	117.8	H29A—C29—H29B	109.5
N1—C15—C14	124.36 (18)	H29A—C29—H29C	109.5
N1—C15—H15	117.8	H29B—C29—H29C	109.5
C17—C16—H16	117.9	C21—C22—C23	119.83 (16)
N1—C16—C17	124.15 (17)	C21—C22—H22	120.1
N1—C16—H16	117.9	C23—C22—H22	120.1
C3—C2—C1	120.03 (14)	C31—C30—C27	121.71 (15)
C3—C2—C7	118.35 (15)	C34—C30—C27	121.78 (16)
C7—C2—C1	121.62 (15)	C34—C30—C31	116.48 (16)
C1—C18—C19	124.45 (15)	C30—C31—H31	120.2
C1—C18—C25	120.60 (14)	C32—C31—C30	119.62 (16)
C19—C18—C25	114.93 (14)	C32—C31—H31	120.2
C16—N1—C15	115.98 (16)	C30—C34—H34	120.3
C2—C3—H3	119.6	C33—C34—C30	119.49 (17)
C4—C3—C2	120.72 (16)	C33—C34—H34	120.3
C4—C3—H3	119.6	C31—C32—H32	117.9
C2—C7—H7	119.7	N2—C32—C31	124.16 (17)
C6—C7—C2	120.51 (16)	N2—C32—H32	117.9
C6—C7—H7	119.7	C34—C33—H33	117.7
C20—C19—C18	119.98 (15)	N2—C33—C34	124.55 (17)
C24—C19—C18	121.56 (15)	N2—C33—H33	117.7
C24—C19—C20	118.25 (15)	C33—N2—C32	115.70 (16)
C28—C25—C26—C27	−0.9 (2)	C2—C7—C6—C5	0.0 (3)
S1—C10—C9—C8	0.43 (19)	C18—C1—C2—C3	134.97 (17)
S1—C10—C13—C14	−151.77 (14)	C18—C1—C2—C7	−46.1 (2)
S1—C10—C13—C17	26.0 (2)	C18—C19—C20—C21	175.72 (15)
S1—C11—C8—C9	0.32 (18)	C18—C19—C24—C23	−174.91 (16)
S1—C11—C8—C1	179.80 (13)	C18—C25—C26—C27	179.04 (15)
C10—S1—C11—C8	−0.07 (13)	C3—C2—C7—C6	−1.5 (2)
C10—S1—C11—C12	−178.80 (14)	C3—C4—C5—C6	−0.4 (3)
C10—C9—C8—C11	−0.5 (2)	C7—C2—C3—C4	2.0 (2)
C10—C9—C8—C1	−179.99 (15)	C7—C6—C5—C4	0.9 (3)
C10—C13—C14—C15	177.04 (16)	C19—C18—C25—C28	−52.5 (2)
C10—C13—C17—C16	−175.87 (16)	C19—C18—C25—C26	127.57 (16)
C11—S1—C10—C9	−0.21 (13)	C19—C20—C21—C22	−0.9 (3)
C11—S1—C10—C13	177.33 (14)	C19—C24—C23—C22	−0.5 (3)
C11—C8—C1—C2	−46.9 (2)	C25—C28—S2—C27	−1.46 (14)
C11—C8—C1—C18	135.76 (18)	C25—C18—C19—C20	−42.2 (2)
C9—C10—C13—C14	25.3 (3)	C25—C18—C19—C24	132.44 (16)
C9—C10—C13—C17	−156.96 (18)	C25—C26—C27—S2	−0.21 (19)
C9—C8—C1—C2	132.54 (16)	C25—C26—C27—C30	177.14 (16)
C9—C8—C1—C18	−44.8 (2)	C20—C19—C24—C23	−0.2 (2)
C13—C10—C9—C8	−176.89 (16)	C20—C21—C22—C23	0.2 (3)
C13—C14—C15—N1	−0.8 (3)	C24—C19—C20—C21	0.9 (2)
C13—C17—C16—N1	−1.7 (3)	C24—C23—C22—C21	0.5 (3)
C8—C1—C2—C3	−42.3 (2)	C26—C27—S2—C28	0.94 (14)
C8—C1—C2—C7	136.62 (16)	C26—C27—C30—C31	−2.6 (3)
C8—C1—C18—C19	166.91 (15)	C26—C27—C30—C34	179.45 (17)
C8—C1—C18—C25	−11.5 (2)	C27—C30—C31—C32	−177.49 (16)
C12—C11—C8—C9	178.87 (17)	C27—C30—C34—C33	178.05 (16)
C12—C11—C8—C1	−1.7 (3)	S2—C28—C25—C18	−178.36 (13)
C14—C13—C17—C16	2.0 (3)	S2—C28—C25—C26	1.58 (19)
C14—C15—N1—C16	1.2 (3)	S2—C27—C30—C31	174.50 (14)
C17—C13—C14—C15	−0.8 (3)	S2—C27—C30—C34	−3.4 (2)
C17—C16—N1—C15	0.1 (3)	C29—C28—C25—C18	−1.6 (3)
C1—C2—C3—C4	−179.05 (15)	C29—C28—C25—C26	178.36 (17)
C1—C2—C7—C6	179.59 (15)	C29—C28—S2—C27	−178.67 (14)
C1—C18—C19—C20	139.29 (17)	C30—C27—S2—C28	−176.67 (14)
C1—C18—C19—C24	−46.1 (2)	C30—C31—C32—N2	−0.6 (3)
C1—C18—C25—C28	126.09 (18)	C30—C34—C33—N2	−0.6 (3)
C1—C18—C25—C26	−53.8 (2)	C31—C30—C34—C33	0.0 (3)
C2—C1—C18—C19	−10.2 (3)	C31—C32—N2—C33	0.1 (3)
C2—C1—C18—C25	171.31 (15)	C34—C30—C31—C32	0.6 (3)
C2—C3—C4—C5	−1.1 (3)	C34—C33—N2—C32	0.6 (3)

(dte-2)

Crystal data

C34H26N2S2	F(000) = 1104
Mr = 526.69	Dx = 1.321 Mg m^−3
Monoclinic, I2/a	Mo Kα radiation, λ = 0.71073 Å
a = 9.8916 (4) Å	Cell parameters from 9978 reflections
b = 25.9653 (10) Å	θ = 2.3–33.2°
c = 10.9370 (6) Å	µ = 0.23 mm^−1
β = 109.525 (1)°	T = 90 K
V = 2647.5 (2) Å^3	Prism, colourless
Z = 4	0.2 × 0.04 × 0.02 mm

Data collection

Bruker APEX-II CCD diffractometer	4646 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.020
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1226 before and 0.0326 after correction. The Ratio of minimum to maximum transmission is 0.9578. The λ/2 correction factor is Not present.	θmax = 33.2°, θmin = 1.6°
Tmin = 0.715, Tmax = 0.747	h = −15→15
28558 measured reflections	k = −39→39
5068 independent reflections	l = −16→16

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.034	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.094	w = 1/[σ^2(Fo^2) + (0.0492P)^2 + 1.8517P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.001
5068 reflections	Δρmax = 0.56 e Å^−3
220 parameters	Δρmin = −0.26 e Å^−3
0 restraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
S1	0.56790 (2)	0.38312 (2)	0.48033 (2)	0.01569 (6)
C1	0.31529 (8)	0.26358 (3)	0.49148 (7)	0.01159 (12)
C2	0.39805 (8)	0.21556 (3)	0.49264 (7)	0.01218 (12)
C3	0.45934 (9)	0.20691 (3)	0.39582 (8)	0.01690 (14)
H3	0.442833	0.230763	0.326493	0.020*
C4	0.54421 (10)	0.16363 (3)	0.40048 (9)	0.02052 (16)
H4	0.583998	0.157955	0.333684	0.025*
C5	0.57112 (9)	0.12866 (3)	0.50233 (9)	0.01877 (15)
H5	0.629476	0.099277	0.505637	0.023*
C6	0.51151 (9)	0.13721 (3)	0.59939 (8)	0.01670 (14)
H6	0.530001	0.113653	0.669537	0.020*
C7	0.42503 (8)	0.18005 (3)	0.59432 (8)	0.01462 (13)
H7	0.383984	0.185210	0.660461	0.018*
C8	0.38456 (8)	0.31192 (3)	0.47037 (7)	0.01121 (12)
C9	0.30954 (8)	0.35201 (3)	0.38488 (7)	0.01415 (13)
H9	0.210203	0.350201	0.335993	0.017*
C10	0.39382 (9)	0.39325 (3)	0.37984 (8)	0.01513 (14)
C11	0.52860 (8)	0.32343 (3)	0.52868 (7)	0.01290 (13)
C12	0.64632 (8)	0.29268 (3)	0.62276 (8)	0.01749 (15)
H12A	0.6833 (7)	0.2676 (3)	0.5753 (4)	0.026*
H12B	0.6087 (4)	0.2747 (3)	0.6830 (7)	0.026*
H12C	0.7237 (7)	0.31577 (19)	0.6712 (7)	0.026*
C13	0.35327 (11)	0.44062 (4)	0.30369 (11)	0.0257 (2)
N1	0.2850 (2)	0.54103 (8)	0.1908 (2)	0.0297 (4)	0.507 (2)
C14	0.2186 (2)	0.45673 (8)	0.2446 (2)	0.0323 (5)	0.507 (2)
H14	0.141655	0.434457	0.242543	0.039*	0.507 (2)
C15	0.1869 (3)	0.50499 (9)	0.1858 (3)	0.0375 (6)	0.507 (2)
H15	0.089284	0.512717	0.139209	0.045*	0.507 (2)
C16	0.4215 (3)	0.52858 (9)	0.2569 (2)	0.0228 (4)	0.507 (2)
H16	0.493577	0.553468	0.261951	0.027*	0.507 (2)
C17	0.4642 (2)	0.48164 (7)	0.3185 (2)	0.0194 (3)	0.507 (2)
H17	0.561675	0.475655	0.368978	0.023*	0.507 (2)
N1A	0.2564 (3)	0.52289 (8)	0.1277 (2)	0.0319 (5)	0.493 (2)
C14A	0.24258 (19)	0.43237 (7)	0.16842 (19)	0.0212 (4)	0.493 (2)
H14A	0.203562	0.399367	0.139266	0.025*	0.493 (2)
C15A	0.2026 (2)	0.47596 (8)	0.0909 (2)	0.0285 (5)	0.493 (2)
H15A	0.133109	0.472191	0.007000	0.034*	0.493 (2)
C16A	0.3538 (5)	0.52685 (9)	0.2451 (3)	0.0321 (6)	0.493 (2)
H16A	0.392682	0.559955	0.273238	0.039*	0.493 (2)
C17A	0.4030 (3)	0.48525 (8)	0.3306 (2)	0.0270 (5)	0.493 (2)
H17A	0.476281	0.491099	0.411493	0.032*	0.493 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.01390 (9)	0.01385 (9)	0.01924 (10)	−0.00307 (6)	0.00541 (7)	0.00046 (6)
C1	0.0107 (3)	0.0115 (3)	0.0130 (3)	0.0004 (2)	0.0046 (2)	0.0005 (2)
C2	0.0109 (3)	0.0116 (3)	0.0147 (3)	0.0005 (2)	0.0051 (2)	0.0007 (2)
C3	0.0201 (3)	0.0143 (3)	0.0205 (3)	0.0033 (3)	0.0123 (3)	0.0028 (3)
C4	0.0242 (4)	0.0161 (3)	0.0279 (4)	0.0052 (3)	0.0176 (3)	0.0030 (3)
C5	0.0167 (3)	0.0132 (3)	0.0289 (4)	0.0033 (3)	0.0110 (3)	0.0028 (3)
C6	0.0156 (3)	0.0142 (3)	0.0201 (3)	0.0018 (3)	0.0057 (3)	0.0041 (3)
C7	0.0145 (3)	0.0146 (3)	0.0153 (3)	0.0011 (2)	0.0057 (2)	0.0020 (2)
C8	0.0099 (3)	0.0115 (3)	0.0128 (3)	0.0008 (2)	0.0046 (2)	0.0006 (2)
C9	0.0116 (3)	0.0160 (3)	0.0154 (3)	0.0020 (2)	0.0053 (2)	0.0037 (2)
C10	0.0151 (3)	0.0142 (3)	0.0179 (3)	0.0025 (2)	0.0079 (3)	0.0036 (2)
C11	0.0108 (3)	0.0134 (3)	0.0145 (3)	0.0000 (2)	0.0043 (2)	0.0006 (2)
C12	0.0119 (3)	0.0204 (4)	0.0181 (3)	0.0018 (3)	0.0023 (3)	0.0036 (3)
C13	0.0259 (4)	0.0232 (4)	0.0351 (5)	0.0101 (3)	0.0193 (4)	0.0165 (4)
N1	0.0396 (10)	0.0185 (8)	0.0276 (9)	0.0013 (7)	0.0066 (8)	0.0082 (8)
C14	0.0235 (9)	0.0214 (9)	0.0424 (12)	−0.0015 (7)	−0.0020 (8)	0.0151 (8)
C15	0.0327 (11)	0.0230 (9)	0.0457 (13)	0.0026 (8)	−0.0016 (9)	0.0158 (9)
C16	0.0322 (11)	0.0138 (8)	0.0254 (9)	−0.0007 (8)	0.0135 (9)	0.0028 (6)
C17	0.0219 (8)	0.0132 (7)	0.0266 (9)	−0.0008 (6)	0.0129 (7)	0.0022 (6)
N1A	0.0515 (12)	0.0163 (8)	0.0315 (10)	0.0090 (8)	0.0184 (9)	0.0085 (8)
C14A	0.0177 (7)	0.0172 (7)	0.0269 (8)	0.0021 (6)	0.0049 (6)	0.0086 (6)
C15A	0.0275 (9)	0.0244 (9)	0.0320 (10)	0.0073 (7)	0.0079 (8)	0.0148 (8)
C16A	0.0580 (19)	0.0116 (8)	0.0284 (12)	−0.0019 (12)	0.0167 (15)	0.0014 (8)
C17A	0.0462 (15)	0.0148 (8)	0.0198 (8)	−0.0059 (9)	0.0110 (9)	−0.0001 (6)

Geometric parameters (Å, º)

S1—C10	1.7255 (8)	C12—H12B	0.977 (8)
S1—C11	1.7235 (8)	C12—H12C	0.977 (8)
C1—C1^i	1.3653 (14)	C13—C14	1.339 (2)
C1—C2	1.4892 (10)	C13—C17	1.499 (2)
C1—C8	1.4846 (10)	C13—C14A	1.533 (2)
C2—C3	1.4030 (11)	C13—C17A	1.255 (2)
C2—C7	1.3999 (11)	N1—C15	1.336 (3)
C3—H3	0.9500	N1—C16	1.341 (3)
C3—C4	1.3933 (11)	C14—H14	0.9500
C4—H4	0.9500	C14—C15	1.396 (3)
C4—C5	1.3923 (12)	C15—H15	0.9500
C5—H5	0.9500	C16—H16	0.9500
C5—C6	1.3936 (12)	C16—C17	1.388 (3)
C6—H6	0.9500	C17—H17	0.9500
C6—C7	1.3929 (11)	N1A—C15A	1.337 (3)
C7—H7	0.9500	N1A—C16A	1.327 (4)
C8—C9	1.4300 (10)	C14A—H14A	0.9500
C8—C11	1.3852 (10)	C14A—C15A	1.390 (3)
C9—H9	0.9500	C15A—H15A	0.9500
C9—C10	1.3694 (11)	C16A—H16A	0.9500
C10—C13	1.4642 (12)	C16A—C17A	1.405 (3)
C11—C12	1.5004 (11)	C17A—H17A	0.9500
C12—H12A	0.977 (8)
C11—S1—C10	93.05 (4)	C11—C12—H12C	109.5
C1^i—C1—C2	122.77 (4)	H12A—C12—H12B	109.5
C1^i—C1—C8	121.88 (4)	H12A—C12—H12C	109.5
C8—C1—C2	115.35 (6)	H12B—C12—H12C	109.5
C3—C2—C1	120.17 (7)	C10—C13—C17	118.95 (11)
C7—C2—C1	121.10 (7)	C10—C13—C14A	113.76 (11)
C7—C2—C3	118.58 (7)	C14—C13—C10	125.19 (12)
C2—C3—H3	119.7	C14—C13—C17	113.87 (13)
C4—C3—C2	120.57 (8)	C17A—C13—C10	129.11 (14)
C4—C3—H3	119.7	C17A—C13—C14A	116.94 (14)
C3—C4—H4	119.8	C15—N1—C16	116.13 (19)
C5—C4—C3	120.47 (8)	C13—C14—H14	118.8
C5—C4—H4	119.8	C13—C14—C15	122.50 (19)
C4—C5—H5	120.4	C15—C14—H14	118.8
C4—C5—C6	119.28 (7)	N1—C15—C14	124.2 (2)
C6—C5—H5	120.4	N1—C15—H15	117.9
C5—C6—H6	119.8	C14—C15—H15	117.9
C7—C6—C5	120.50 (7)	N1—C16—H16	117.9
C7—C6—H6	119.8	N1—C16—C17	124.1 (2)
C2—C7—H7	119.7	C17—C16—H16	117.9
C6—C7—C2	120.60 (7)	C13—C17—H17	120.7
C6—C7—H7	119.7	C16—C17—C13	118.58 (19)
C9—C8—C1	123.48 (7)	C16—C17—H17	120.7
C11—C8—C1	124.61 (7)	C16A—N1A—C15A	116.70 (19)
C11—C8—C9	111.90 (7)	C13—C14A—H14A	121.9
C8—C9—H9	123.0	C15A—C14A—C13	116.14 (17)
C10—C9—C8	113.94 (7)	C15A—C14A—H14A	121.9
C10—C9—H9	123.0	N1A—C15A—C14A	123.7 (2)
C9—C10—S1	110.27 (6)	N1A—C15A—H15A	118.1
C9—C10—C13	128.68 (8)	C14A—C15A—H15A	118.1
C13—C10—S1	121.05 (7)	N1A—C16A—H16A	117.9
C8—C11—S1	110.83 (6)	N1A—C16A—C17A	124.2 (2)
C8—C11—C12	130.09 (7)	C17A—C16A—H16A	117.9
C12—C11—S1	119.08 (6)	C13—C17A—C16A	122.2 (2)
C11—C12—H12A	109.5	C13—C17A—H17A	118.9
C11—C12—H12B	109.5	C16A—C17A—H17A	118.9
S1—C10—C13—C14	−165.64 (16)	C9—C8—C11—C12	−179.24 (8)
S1—C10—C13—C17	−2.70 (15)	C9—C10—C13—C14	14.6 (2)
S1—C10—C13—C14A	142.77 (10)	C9—C10—C13—C17	177.51 (12)
S1—C10—C13—C17A	−32.1 (2)	C9—C10—C13—C14A	−37.03 (14)
C1^i—C1—C2—C3	133.26 (10)	C9—C10—C13—C17A	148.1 (2)
C1^i—C1—C2—C7	−51.31 (13)	C10—S1—C11—C8	−0.87 (6)
C1^i—C1—C8—C9	−43.96 (13)	C10—S1—C11—C12	179.47 (7)
C1^i—C1—C8—C11	137.07 (10)	C10—C13—C14—C15	172.5 (2)
C1—C2—C3—C4	176.08 (8)	C10—C13—C17—C16	−173.13 (16)
C1—C2—C7—C6	−175.18 (7)	C10—C13—C14A—C15A	−178.65 (15)
C1—C8—C9—C10	179.98 (7)	C10—C13—C17A—C16A	178.8 (2)
C1—C8—C11—S1	−179.77 (6)	C11—S1—C10—C9	0.34 (6)
C1—C8—C11—C12	−0.16 (13)	C11—S1—C10—C13	−179.49 (8)
C2—C1—C8—C9	136.03 (7)	C11—C8—C9—C10	−0.93 (10)
C2—C1—C8—C11	−42.95 (10)	C13—C14—C15—N1	−5.3 (5)
C2—C3—C4—C5	−0.89 (14)	C13—C14A—C15A—N1A	0.9 (3)
C3—C2—C7—C6	0.32 (12)	N1—C16—C17—C13	4.3 (3)
C3—C4—C5—C6	0.38 (14)	C14—C13—C17—C16	−8.3 (3)
C4—C5—C6—C7	0.48 (13)	C15—N1—C16—C17	−0.1 (4)
C5—C6—C7—C2	−0.83 (12)	C16—N1—C15—C14	0.3 (4)
C7—C2—C3—C4	0.53 (12)	C17—C13—C14—C15	8.8 (3)
C8—C1—C2—C3	−46.73 (10)	N1A—C16A—C17A—C13	−2.9 (5)
C8—C1—C2—C7	128.71 (8)	C14A—C13—C17A—C16A	4.1 (4)
C8—C9—C10—S1	0.26 (9)	C15A—N1A—C16A—C17A	0.5 (5)
C8—C9—C10—C13	−179.92 (8)	C16A—N1A—C15A—C14A	0.3 (4)
C9—C8—C11—S1	1.15 (8)	C17A—C13—C14A—C15A	−3.1 (3)

Symmetry code: (i) −x+1/2, y, −z+1.

(dte-3)

Crystal data

C34H27N2S2·C34H28N2S2·C8H5O6·C8H4O6	F(000) = 1512
Mr = 1449.63	Dx = 1.359 Mg m^−3
Monoclinic, P2/n	Mo Kα radiation, λ = 0.71073 Å
a = 17.1862 (6) Å	Cell parameters from 9947 reflections
b = 12.2494 (4) Å	θ = 2.4–27.2°
c = 18.3174 (6) Å	µ = 0.20 mm^−1
β = 113.273 (1)°	T = 90 K
V = 3542.4 (2) Å^3	Prism, yellow
Z = 2	0.2 × 0.1 × 0.04 mm

Data collection

Bruker APEX-II CCD diffractometer	8497 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.059
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1284 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.9360. The λ/2 correction factor is Not present.	θmax = 30.5°, θmin = 1.7°
Tmin = 0.699, Tmax = 0.747	h = −24→24
80900 measured reflections	k = −17→17
10820 independent reflections	l = −26→26

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.045	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.123	w = 1/[σ^2(Fo^2) + (0.057P)^2 + 1.9404P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.001
10820 reflections	Δρmax = 0.48 e Å^−3
496 parameters	Δρmin = −0.49 e Å^−3
7 restraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
S1	0.67787 (2)	0.70513 (3)	0.37828 (2)	0.02098 (9)
N1	0.90453 (9)	1.02391 (10)	0.42293 (8)	0.0241 (3)
C1	0.73864 (9)	0.44109 (10)	0.28170 (8)	0.0145 (2)
C2	0.71834 (9)	0.34031 (11)	0.31612 (8)	0.0155 (2)
C3	0.74868 (10)	0.32700 (12)	0.39854 (9)	0.0188 (3)
H3	0.784404	0.381168	0.432516	0.023*
C4	0.72712 (11)	0.23531 (13)	0.43132 (10)	0.0239 (3)
H4	0.748786	0.226681	0.487394	0.029*
C5	0.67392 (11)	0.15627 (13)	0.38218 (10)	0.0260 (3)
H5	0.658767	0.093889	0.404474	0.031*
C6	0.64311 (11)	0.16916 (13)	0.30032 (10)	0.0245 (3)
H6	0.606777	0.115279	0.266594	0.029*
C7	0.66497 (9)	0.26023 (11)	0.26728 (9)	0.0186 (3)
H7	0.643528	0.268125	0.211158	0.022*
C8	0.73203 (9)	0.54543 (11)	0.32062 (8)	0.0156 (3)
C9	0.79362 (9)	0.63032 (11)	0.33762 (8)	0.0172 (3)
H9	0.844096	0.623436	0.328468	0.021*
C10	0.77315 (9)	0.72252 (11)	0.36831 (8)	0.0176 (3)
C11	0.66523 (9)	0.57463 (11)	0.34059 (9)	0.0177 (3)
C12	0.58623 (10)	0.51355 (13)	0.33076 (10)	0.0235 (3)
H12A	0.5528 (6)	0.5564 (7)	0.3492 (7)	0.035*
H12B	0.6006 (2)	0.4487 (10)	0.3598 (7)	0.035*
H12C	0.5559 (6)	0.4975 (9)	0.2771 (7)	0.035*
C13	0.81913 (9)	0.82566 (11)	0.38826 (8)	0.0187 (3)
C14	0.87476 (11)	0.85512 (12)	0.35292 (10)	0.0237 (3)
H14	0.883806	0.807503	0.316082	0.028*
C15	0.91652 (11)	0.95413 (13)	0.37201 (10)	0.0256 (3)
H15	0.954843	0.973272	0.348343	0.031*
C16	0.85206 (11)	0.99723 (12)	0.45773 (10)	0.0255 (3)
H16	0.844317	1.046927	0.494110	0.031*
C17	0.80875 (11)	0.89942 (12)	0.44229 (10)	0.0243 (3)
H17	0.772067	0.882101	0.468138	0.029*
S2	0.90675 (2)	0.25485 (3)	0.72623 (2)	0.01972 (8)
N2	0.68816 (10)	0.56469 (11)	0.56368 (9)	0.0277 (3)
C18	0.78207 (9)	−0.01740 (11)	0.73700 (8)	0.0154 (3)
C19	0.82835 (9)	−0.11542 (11)	0.72752 (8)	0.0166 (3)
C20	0.85540 (9)	−0.12003 (12)	0.66490 (9)	0.0195 (3)
H20	0.838388	−0.064584	0.625435	0.023*
C21	0.90683 (10)	−0.20462 (13)	0.65963 (10)	0.0252 (3)
H21	0.924458	−0.207143	0.616605	0.030*
C22	0.93232 (12)	−0.28536 (15)	0.71744 (11)	0.0319 (4)
H22	0.968446	−0.342461	0.714631	0.038*
C23	0.90498 (12)	−0.28279 (14)	0.77965 (11)	0.0298 (4)
H23	0.921907	−0.338613	0.818841	0.036*
C24	0.85300 (10)	−0.19864 (12)	0.78436 (9)	0.0208 (3)
H24	0.834037	−0.197629	0.826549	0.025*
C25	0.81330 (9)	0.08867 (11)	0.71911 (8)	0.0158 (3)
C26	0.75868 (9)	0.17084 (11)	0.67094 (9)	0.0176 (3)
H26	0.699529	0.160383	0.642542	0.021*
C27	0.79922 (9)	0.26670 (11)	0.66922 (9)	0.0186 (3)
C28	0.89669 (9)	0.12228 (11)	0.75182 (9)	0.0175 (3)
C29	0.97392 (9)	0.06113 (13)	0.80525 (9)	0.0216 (3)
H29A	0.9912 (5)	0.0126 (9)	0.7748 (4)	0.032*
H29B	0.9611 (3)	0.0216 (9)	0.8431 (6)	0.032*
H29C	1.0178 (6)	0.1109 (6)	0.8314 (6)	0.032*
C30	0.76112 (10)	0.36883 (12)	0.63095 (9)	0.0210 (3)
C31	0.67364 (11)	0.38151 (13)	0.59615 (11)	0.0304 (4)
H31	0.637739	0.321993	0.595000	0.036*
C32	0.63896 (11)	0.48038 (14)	0.56330 (11)	0.0314 (4)
H32	0.579132	0.488539	0.540056	0.038*
C33	0.77136 (13)	0.55438 (15)	0.59400 (14)	0.0407 (5)
H33	0.805238	0.614801	0.592255	0.049*
H1	0.929 (3)	1.089 (2)	0.430 (3)	0.049*	0.5
H2	0.6659 (15)	0.6339 (15)	0.5463 (14)	0.049*
H1A	0.556 (3)	0.152 (2)	0.067 (3)	0.049*	0.5
H3B	0.475 (2)	0.6625 (18)	0.118 (2)	0.049*	0.71 (3)
H4A	0.677 (4)	0.815 (4)	0.548 (4)	0.049*	0.36 (4)
H6A	0.322 (2)	1.1022 (16)	0.467 (2)	0.049*	0.64 (4)
C34	0.81024 (12)	0.45822 (14)	0.62809 (13)	0.0369 (4)
H34	0.870254	0.452693	0.649574	0.044*
O1	0.54130 (8)	0.21739 (9)	0.06672 (7)	0.0239 (2)
O2	0.55774 (8)	0.22877 (9)	−0.04826 (7)	0.0244 (2)
O3	0.49579 (8)	0.59962 (10)	0.13366 (6)	0.0234 (2)
C35	0.54114 (9)	0.27013 (12)	0.00620 (9)	0.0194 (3)
C36	0.51986 (9)	0.38895 (11)	0.00321 (8)	0.0165 (3)
C37	0.51644 (9)	0.44123 (12)	0.06941 (9)	0.0184 (3)
H37	0.527731	0.401019	0.116858	0.022*
C38	0.49672 (9)	0.55139 (12)	0.06681 (8)	0.0177 (3)
O4	0.64074 (8)	0.76402 (10)	0.53206 (7)	0.0262 (2)
O5	0.51063 (9)	0.69926 (10)	0.50081 (9)	0.0370 (3)
O6	0.33176 (7)	1.03259 (10)	0.47268 (7)	0.0268 (2)
C39	0.56047 (11)	0.77565 (13)	0.51341 (9)	0.0233 (3)
C40	0.53082 (9)	0.89270 (12)	0.50820 (8)	0.0188 (3)
C41	0.44681 (9)	0.91266 (12)	0.49473 (9)	0.0195 (3)
H41	0.410281	0.852963	0.491429	0.023*
C42	0.41500 (9)	1.01872 (12)	0.48595 (9)	0.0192 (3)
H3A	0.450 (2)	0.574 (5)	0.130 (4)	0.023*	0.29 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.02689 (19)	0.01468 (16)	0.02356 (18)	0.00325 (13)	0.01230 (15)	−0.00227 (13)
N1	0.0319 (7)	0.0120 (5)	0.0228 (6)	−0.0010 (5)	0.0047 (5)	−0.0023 (5)
C1	0.0176 (6)	0.0092 (5)	0.0153 (6)	0.0004 (5)	0.0051 (5)	0.0000 (4)
C2	0.0188 (6)	0.0106 (6)	0.0181 (6)	0.0012 (5)	0.0083 (5)	0.0012 (5)
C3	0.0245 (7)	0.0144 (6)	0.0177 (6)	0.0021 (5)	0.0087 (6)	0.0009 (5)
C4	0.0338 (8)	0.0198 (7)	0.0206 (7)	0.0046 (6)	0.0135 (6)	0.0062 (6)
C5	0.0349 (9)	0.0168 (7)	0.0323 (8)	−0.0007 (6)	0.0198 (7)	0.0067 (6)
C6	0.0288 (8)	0.0156 (7)	0.0303 (8)	−0.0059 (6)	0.0129 (7)	−0.0002 (6)
C7	0.0223 (7)	0.0143 (6)	0.0187 (6)	−0.0013 (5)	0.0075 (5)	0.0009 (5)
C8	0.0209 (6)	0.0105 (6)	0.0147 (6)	0.0009 (5)	0.0061 (5)	0.0002 (5)
C9	0.0221 (7)	0.0119 (6)	0.0169 (6)	0.0001 (5)	0.0070 (5)	−0.0003 (5)
C10	0.0226 (7)	0.0126 (6)	0.0160 (6)	−0.0002 (5)	0.0060 (5)	−0.0020 (5)
C11	0.0239 (7)	0.0119 (6)	0.0183 (6)	0.0021 (5)	0.0093 (5)	0.0009 (5)
C12	0.0247 (7)	0.0203 (7)	0.0281 (8)	0.0008 (6)	0.0133 (6)	0.0006 (6)
C13	0.0246 (7)	0.0104 (6)	0.0167 (6)	0.0018 (5)	0.0035 (5)	−0.0010 (5)
C14	0.0325 (8)	0.0140 (6)	0.0252 (7)	−0.0015 (6)	0.0120 (6)	−0.0040 (6)
C15	0.0345 (9)	0.0163 (7)	0.0261 (8)	−0.0040 (6)	0.0119 (7)	−0.0022 (6)
C16	0.0345 (8)	0.0152 (7)	0.0228 (7)	0.0023 (6)	0.0072 (6)	−0.0050 (6)
C17	0.0334 (8)	0.0159 (7)	0.0239 (7)	0.0010 (6)	0.0115 (6)	−0.0044 (6)
S2	0.02007 (17)	0.01438 (16)	0.02349 (18)	−0.00236 (12)	0.00731 (14)	0.00339 (13)
N2	0.0374 (8)	0.0153 (6)	0.0300 (7)	0.0074 (5)	0.0129 (6)	0.0050 (5)
C18	0.0182 (6)	0.0106 (6)	0.0170 (6)	0.0009 (5)	0.0065 (5)	0.0012 (5)
C19	0.0181 (6)	0.0125 (6)	0.0189 (6)	0.0012 (5)	0.0071 (5)	0.0007 (5)
C20	0.0210 (7)	0.0172 (6)	0.0211 (7)	0.0016 (5)	0.0093 (6)	0.0014 (5)
C21	0.0267 (8)	0.0256 (8)	0.0277 (8)	0.0050 (6)	0.0155 (7)	0.0004 (6)
C22	0.0341 (9)	0.0271 (8)	0.0357 (9)	0.0145 (7)	0.0151 (8)	0.0031 (7)
C23	0.0373 (9)	0.0217 (8)	0.0303 (8)	0.0131 (7)	0.0133 (7)	0.0077 (6)
C24	0.0262 (7)	0.0166 (6)	0.0198 (7)	0.0040 (5)	0.0095 (6)	0.0028 (5)
C25	0.0194 (6)	0.0115 (6)	0.0175 (6)	0.0006 (5)	0.0083 (5)	0.0014 (5)
C26	0.0187 (6)	0.0139 (6)	0.0197 (7)	0.0011 (5)	0.0068 (5)	0.0018 (5)
C27	0.0205 (7)	0.0146 (6)	0.0200 (7)	0.0015 (5)	0.0072 (5)	0.0025 (5)
C28	0.0208 (7)	0.0135 (6)	0.0192 (6)	0.0000 (5)	0.0089 (5)	0.0023 (5)
C29	0.0193 (7)	0.0211 (7)	0.0224 (7)	0.0000 (5)	0.0061 (6)	0.0040 (6)
C30	0.0275 (7)	0.0130 (6)	0.0225 (7)	0.0016 (5)	0.0099 (6)	0.0012 (5)
C31	0.0277 (8)	0.0176 (7)	0.0375 (9)	0.0013 (6)	0.0040 (7)	0.0042 (7)
C32	0.0282 (8)	0.0221 (8)	0.0364 (9)	0.0056 (6)	0.0049 (7)	0.0045 (7)
C33	0.0344 (10)	0.0196 (8)	0.0654 (14)	0.0023 (7)	0.0170 (9)	0.0156 (8)
C34	0.0274 (9)	0.0193 (8)	0.0609 (13)	0.0027 (6)	0.0143 (8)	0.0150 (8)
O1	0.0334 (6)	0.0143 (5)	0.0250 (6)	0.0049 (4)	0.0125 (5)	0.0054 (4)
O2	0.0335 (6)	0.0162 (5)	0.0221 (5)	0.0065 (4)	0.0095 (5)	−0.0003 (4)
O3	0.0337 (6)	0.0202 (5)	0.0171 (5)	0.0076 (5)	0.0108 (5)	−0.0002 (4)
C35	0.0209 (7)	0.0141 (6)	0.0202 (7)	0.0025 (5)	0.0049 (5)	0.0023 (5)
C36	0.0178 (6)	0.0130 (6)	0.0174 (6)	0.0029 (5)	0.0055 (5)	0.0018 (5)
C37	0.0224 (7)	0.0152 (6)	0.0168 (6)	0.0043 (5)	0.0071 (5)	0.0035 (5)
C38	0.0204 (7)	0.0161 (6)	0.0159 (6)	0.0038 (5)	0.0064 (5)	0.0010 (5)
O4	0.0326 (6)	0.0214 (6)	0.0275 (6)	0.0114 (5)	0.0149 (5)	0.0064 (5)
O5	0.0380 (7)	0.0154 (5)	0.0464 (8)	0.0032 (5)	0.0049 (6)	0.0007 (5)
O6	0.0212 (5)	0.0271 (6)	0.0334 (6)	0.0068 (4)	0.0121 (5)	0.0098 (5)
C39	0.0312 (8)	0.0198 (7)	0.0170 (7)	0.0081 (6)	0.0077 (6)	0.0019 (5)
C40	0.0238 (7)	0.0161 (6)	0.0153 (6)	0.0061 (5)	0.0067 (5)	0.0023 (5)
C41	0.0224 (7)	0.0168 (6)	0.0176 (6)	0.0011 (5)	0.0060 (5)	0.0024 (5)
C42	0.0203 (7)	0.0202 (7)	0.0172 (6)	0.0050 (5)	0.0074 (5)	0.0037 (5)

Geometric parameters (Å, º)

S1—C10	1.7310 (15)	C20—C21	1.390 (2)
S1—C11	1.7206 (14)	C21—H21	0.9500
N1—C15	1.340 (2)	C21—C22	1.387 (2)
N1—C16	1.334 (2)	C22—H22	0.9500
N1—H1	0.884 (19)	C22—C23	1.394 (3)
C1—C1^i	1.364 (3)	C23—H23	0.9500
C1—C2	1.4889 (18)	C23—C24	1.389 (2)
C1—C8	1.4896 (18)	C24—H24	0.9500
C2—C3	1.398 (2)	C25—C26	1.4206 (19)
C2—C7	1.3984 (19)	C25—C28	1.380 (2)
C3—H3	0.9500	C26—H26	0.9500
C3—C4	1.391 (2)	C26—C27	1.3721 (19)
C4—H4	0.9500	C27—C30	1.457 (2)
C4—C5	1.390 (2)	C28—C29	1.501 (2)
C5—H5	0.9500	C29—H29A	0.940 (11)
C5—C6	1.388 (2)	C29—H29B	0.940 (11)
C6—H6	0.9500	C29—H29C	0.940 (11)
C6—C7	1.390 (2)	C30—C31	1.390 (2)
C7—H7	0.9500	C30—C34	1.396 (2)
C8—C9	1.4278 (19)	C31—H31	0.9500
C8—C11	1.383 (2)	C31—C32	1.379 (2)
C9—H9	0.9500	C32—H32	0.9500
C9—C10	1.3681 (19)	C33—H33	0.9500
C10—C13	1.4582 (19)	C33—C34	1.376 (2)
C11—C12	1.497 (2)	C34—H34	0.9500
C12—H12A	0.934 (12)	O1—H1A	0.841 (19)
C12—H12B	0.934 (12)	O1—C35	1.2821 (18)
C12—H12C	0.934 (12)	O2—C35	1.2483 (19)
C13—C14	1.397 (2)	O3—H3B	0.851 (18)
C13—C17	1.403 (2)	O3—C38	1.3654 (17)
C14—H14	0.9500	O3—H3A	0.83 (2)
C14—C15	1.382 (2)	C35—C36	1.4963 (19)
C15—H15	0.9500	C36—C37	1.393 (2)
C16—H16	0.9500	C36—C38^iii	1.4042 (19)
C16—C17	1.380 (2)	C37—H37	0.9500
C17—H17	0.9500	C37—C38	1.3875 (19)
S2—C27	1.7326 (15)	O4—H4A	0.85 (2)
S2—C28	1.7177 (14)	O4—C39	1.291 (2)
N2—C32	1.333 (2)	O5—C39	1.227 (2)
N2—C33	1.320 (2)	O6—H6A	0.868 (19)
N2—H2	0.933 (16)	O6—C42	1.3637 (18)
C18—C18^ii	1.363 (3)	C39—C40	1.512 (2)
C18—C19	1.4878 (18)	C40—C41	1.387 (2)
C18—C25	1.4908 (18)	C40—C42^iv	1.406 (2)
C19—C20	1.399 (2)	C41—H41	0.9500
C19—C24	1.398 (2)	C41—C42	1.394 (2)
C20—H20	0.9500
C11—S1—C10	92.68 (7)	C22—C21—H21	120.1
C15—N1—H1	119 (3)	C21—C22—H22	120.0
C16—N1—C15	119.68 (14)	C21—C22—C23	120.06 (15)
C16—N1—H1	121 (3)	C23—C22—H22	120.0
C1^i—C1—C2	123.67 (7)	C22—C23—H23	120.0
C1^i—C1—C8	120.62 (7)	C24—C23—C22	120.03 (15)
C2—C1—C8	115.71 (11)	C24—C23—H23	120.0
C3—C2—C1	120.26 (12)	C19—C24—H24	119.7
C7—C2—C1	120.99 (12)	C23—C24—C19	120.53 (14)
C7—C2—C3	118.65 (13)	C23—C24—H24	119.7
C2—C3—H3	119.6	C26—C25—C18	123.17 (12)
C4—C3—C2	120.72 (14)	C28—C25—C18	124.53 (12)
C4—C3—H3	119.6	C28—C25—C26	112.11 (12)
C3—C4—H4	119.9	C25—C26—H26	123.1
C5—C4—C3	120.13 (14)	C27—C26—C25	113.81 (13)
C5—C4—H4	119.9	C27—C26—H26	123.1
C4—C5—H5	120.2	C26—C27—S2	110.17 (11)
C6—C5—C4	119.52 (14)	C26—C27—C30	127.60 (14)
C6—C5—H5	120.2	C30—C27—S2	122.11 (11)
C5—C6—H6	119.7	C25—C28—S2	111.28 (10)
C5—C6—C7	120.56 (15)	C25—C28—C29	129.29 (13)
C7—C6—H6	119.7	C29—C28—S2	119.42 (11)
C2—C7—H7	119.8	C28—C29—H29A	109.5
C6—C7—C2	120.41 (14)	C28—C29—H29B	109.5
C6—C7—H7	119.8	C28—C29—H29C	109.5
C9—C8—C1	122.62 (12)	H29A—C29—H29B	109.5
C11—C8—C1	125.24 (13)	H29A—C29—H29C	109.5
C11—C8—C9	112.06 (12)	H29B—C29—H29C	109.5
C8—C9—H9	123.2	C31—C30—C27	121.04 (14)
C10—C9—C8	113.69 (13)	C31—C30—C34	117.09 (15)
C10—C9—H9	123.2	C34—C30—C27	121.87 (15)
C9—C10—S1	110.45 (11)	C30—C31—H31	120.0
C9—C10—C13	128.05 (14)	C32—C31—C30	120.07 (16)
C13—C10—S1	121.45 (11)	C32—C31—H31	120.0
C8—C11—S1	111.10 (11)	N2—C32—C31	120.95 (16)
C8—C11—C12	130.32 (13)	N2—C32—H32	119.5
C12—C11—S1	118.51 (11)	C31—C32—H32	119.5
C11—C12—H12A	109.5	N2—C33—H33	119.2
C11—C12—H12B	109.5	N2—C33—C34	121.60 (17)
C11—C12—H12C	109.5	C34—C33—H33	119.2
H12A—C12—H12B	109.5	C30—C34—H34	120.1
H12A—C12—H12C	109.5	C33—C34—C30	119.73 (17)
H12B—C12—H12C	109.5	C33—C34—H34	120.1
C14—C13—C10	120.66 (13)	C35—O1—H1A	112 (4)
C14—C13—C17	117.49 (14)	C38—O3—H3B	104 (2)
C17—C13—C10	121.84 (14)	C38—O3—H3A	96 (5)
C13—C14—H14	120.3	O1—C35—C36	116.03 (13)
C15—C14—C13	119.42 (14)	O2—C35—O1	124.29 (13)
C15—C14—H14	120.3	O2—C35—C36	119.68 (13)
N1—C15—C14	121.93 (16)	C37—C36—C35	120.60 (13)
N1—C15—H15	119.0	C37—C36—C38^iii	119.52 (12)
C14—C15—H15	119.0	C38^iii—C36—C35	119.88 (13)
N1—C16—H16	119.1	C36—C37—H37	119.6
N1—C16—C17	121.77 (14)	C38—C37—C36	120.74 (13)
C17—C16—H16	119.1	C38—C37—H37	119.6
C13—C17—H17	120.2	O3—C38—C36^iii	121.60 (13)
C16—C17—C13	119.69 (15)	O3—C38—C37	118.64 (13)
C16—C17—H17	120.2	C37—C38—C36^iii	119.75 (13)
C28—S2—C27	92.60 (7)	C39—O4—H4A	124 (5)
C32—N2—H2	121.9 (15)	C42—O6—H6A	106 (3)
C33—N2—C32	120.51 (15)	O4—C39—C40	114.80 (14)
C33—N2—H2	117.4 (15)	O5—C39—O4	123.99 (15)
C18^ii—C18—C19	125.76 (8)	O5—C39—C40	121.22 (15)
C18^ii—C18—C25	119.21 (7)	C41—C40—C39	118.66 (14)
C19—C18—C25	114.98 (11)	C41—C40—C42^iv	119.27 (13)
C20—C19—C18	119.64 (12)	C42^iv—C40—C39	122.04 (13)
C24—C19—C18	121.35 (13)	C40—C41—H41	119.4
C24—C19—C20	118.70 (13)	C40—C41—C42	121.20 (14)
C19—C20—H20	119.5	C42—C41—H41	119.4
C21—C20—C19	120.91 (14)	O6—C42—C40^iv	122.27 (13)
C21—C20—H20	119.5	O6—C42—C41	118.21 (14)
C20—C21—H21	120.1	C41—C42—C40^iv	119.52 (13)
C22—C21—C20	119.74 (15)
S1—C10—C13—C14	−154.72 (12)	C18—C19—C24—C23	−172.06 (15)
S1—C10—C13—C17	24.4 (2)	C18—C25—C26—C27	173.06 (13)
N1—C16—C17—C13	−0.5 (2)	C18—C25—C28—S2	−173.04 (11)
C1^i—C1—C2—C3	137.50 (18)	C18—C25—C28—C29	5.3 (2)
C1^i—C1—C2—C7	−46.1 (2)	C19—C18—C25—C26	133.35 (14)
C1^i—C1—C8—C9	−43.5 (2)	C19—C18—C25—C28	−52.05 (19)
C1^i—C1—C8—C11	132.90 (18)	C19—C20—C21—C22	−0.5 (2)
C1—C2—C3—C4	177.26 (13)	C20—C19—C24—C23	1.5 (2)
C1—C2—C7—C6	−176.75 (14)	C20—C21—C22—C23	1.3 (3)
C1—C8—C9—C10	175.63 (13)	C21—C22—C23—C24	−0.8 (3)
C1—C8—C11—S1	−175.89 (11)	C22—C23—C24—C19	−0.7 (3)
C1—C8—C11—C12	1.0 (2)	C24—C19—C20—C21	−1.0 (2)
C2—C1—C8—C9	137.04 (14)	C25—C18—C19—C20	−38.21 (19)
C2—C1—C8—C11	−46.58 (19)	C25—C18—C19—C24	135.29 (14)
C2—C3—C4—C5	−0.9 (2)	C25—C26—C27—S2	1.20 (17)
C3—C2—C7—C6	−0.3 (2)	C25—C26—C27—C30	−174.89 (14)
C3—C4—C5—C6	0.5 (2)	C26—C25—C28—S2	2.08 (16)
C4—C5—C6—C7	0.0 (3)	C26—C25—C28—C29	−179.54 (14)
C5—C6—C7—C2	−0.1 (2)	C26—C27—C30—C31	5.9 (3)
C7—C2—C3—C4	0.8 (2)	C26—C27—C30—C34	−174.66 (17)
C8—C1—C2—C3	−43.04 (18)	C27—S2—C28—C25	−1.21 (12)
C8—C1—C2—C7	133.33 (14)	C27—S2—C28—C29	−179.77 (12)
C8—C9—C10—S1	0.97 (16)	C27—C30—C31—C32	177.19 (17)
C8—C9—C10—C13	−176.53 (14)	C27—C30—C34—C33	−177.47 (19)
C9—C8—C11—S1	0.83 (16)	C28—S2—C27—C26	0.00 (12)
C9—C8—C11—C12	177.70 (15)	C28—S2—C27—C30	176.35 (13)
C9—C10—C13—C14	22.5 (2)	C28—C25—C26—C27	−2.15 (19)
C9—C10—C13—C17	−158.32 (15)	C30—C31—C32—N2	0.6 (3)
C10—S1—C11—C8	−0.25 (12)	C31—C30—C34—C33	2.0 (3)
C10—S1—C11—C12	−177.53 (12)	C32—N2—C33—C34	−1.9 (3)
C10—C13—C14—C15	179.00 (14)	C33—N2—C32—C31	1.6 (3)
C10—C13—C17—C16	−178.36 (14)	C34—C30—C31—C32	−2.3 (3)
C11—S1—C10—C9	−0.42 (12)	O1—C35—C36—C37	11.5 (2)
C11—S1—C10—C13	177.27 (12)	O1—C35—C36—C38^iii	−168.60 (14)
C11—C8—C9—C10	−1.18 (18)	O2—C35—C36—C37	−168.14 (14)
C13—C14—C15—N1	−0.8 (3)	O2—C35—C36—C38^iii	11.8 (2)
C14—C13—C17—C16	0.8 (2)	C35—C36—C37—C38	−179.99 (13)
C15—N1—C16—C17	−0.6 (2)	C36—C37—C38—O3	−178.70 (13)
C16—N1—C15—C14	1.2 (2)	C36—C37—C38—C36^iii	−0.1 (2)
C17—C13—C14—C15	−0.2 (2)	C38^iii—C36—C37—C38	0.1 (2)
S2—C27—C30—C31	−169.77 (13)	O4—C39—C40—C41	−174.94 (13)
S2—C27—C30—C34	9.7 (2)	O4—C39—C40—C42^iv	7.1 (2)
N2—C33—C34—C30	0.0 (4)	O5—C39—C40—C41	4.8 (2)
C18^ii—C18—C19—C20	144.55 (19)	O5—C39—C40—C42^iv	−173.10 (15)
C18^ii—C18—C19—C24	−42.0 (3)	C39—C40—C41—C42	−177.20 (13)
C18^ii—C18—C25—C26	−49.2 (2)	C40—C41—C42—O6	179.87 (13)
C18^ii—C18—C25—C28	125.39 (19)	C40—C41—C42—C40^iv	−0.8 (2)
C18—C19—C20—C21	172.72 (14)	C42^iv—C40—C41—C42	0.8 (2)

Symmetry codes: (i) −x+3/2, y, −z+1/2; (ii) −x+3/2, y, −z+3/2; (iii) −x+1, −y+1, −z; (iv) −x+1, −y+2, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O1^v	0.88 (2)	1.65 (2)	2.5259 (17)	170 (5)
N2—H2···O4	0.93 (2)	1.65 (2)	2.5669 (17)	169 (2)
O1—H1A···N1^vi	0.84 (2)	1.69 (2)	2.5259 (17)	174 (6)
O3—H3B···O2^iii	0.85 (2)	1.78 (2)	2.5642 (16)	153 (3)
O4—H4A···O6^iv	0.85 (2)	1.89 (6)	2.5437 (17)	132 (6)
O6—H6A···O4^iv	0.87 (2)	1.76 (3)	2.5437 (17)	150 (4)

Symmetry codes: (iii) −x+1, −y+1, −z; (iv) −x+1, −y+2, −z+1; (v) −x+3/2, y+1, −z+1/2; (vi) −x+3/2, y−1, −z+1/2.

(dte-4)

Crystal data

4(C34H27.5N2S2)·7(C7H5O4)	Z = 1
Mr = 3184.56	F(000) = 1663
Triclinic, P1	Dx = 1.329 Mg m^−3
a = 10.602 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.714 (4) Å	Cell parameters from 9921 reflections
c = 24.181 (5) Å	θ = 2.2–25.2°
α = 71.454 (6)°	µ = 0.19 mm^−1
β = 88.132 (6)°	T = 90 K
γ = 78.607 (6)°	Prism, yellow
V = 3980.4 (14) Å^3	0.16 × 0.14 × 0.04 mm

Data collection

Bruker APEX-II CCD diffractometer	9836 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.059
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1544 before and 0.0733 after correction. The Ratio of minimum to maximum transmission is 0.7627. The λ/2 correction factor is Not present.	θmax = 24.7°, θmin = 1.3°
Tmin = 0.569, Tmax = 0.745	h = −11→12
37926 measured reflections	k = −19→19
13567 independent reflections	l = −28→28

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.088	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.238	w = 1/[σ^2(Fo^2) + (0.0813P)^2 + 15.2529P] where P = (Fo^2 + 2Fc^2)/3
S = 1.10	(Δ/σ)max < 0.001
13567 reflections	Δρmax = 1.61 e Å^−3
1176 parameters	Δρmin = −0.46 e Å^−3
323 restraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
S1	0.15445 (14)	0.43930 (9)	0.77702 (7)	0.0381 (4)
S2	−0.23747 (12)	0.71789 (8)	0.73557 (6)	0.0273 (3)
N1	0.0397 (6)	0.5015 (5)	0.5508 (3)	0.0607 (18)
N2	−0.3493 (4)	0.9160 (3)	0.51641 (18)	0.0263 (9)
C1	0.1931 (5)	0.6575 (3)	0.8049 (2)	0.0304 (12)
C8	0.1763 (5)	0.5861 (3)	0.7828 (2)	0.0293 (12)
C9	0.1505 (5)	0.5988 (3)	0.7236 (2)	0.0306 (12)
H9	0.144477	0.652878	0.694018	0.037*
C10	0.1346 (5)	0.5246 (4)	0.7127 (2)	0.0344 (13)
C11	0.1831 (5)	0.5027 (3)	0.8173 (3)	0.0351 (13)
C12	0.2079 (7)	0.4634 (4)	0.8820 (3)	0.0470 (16)
H12A	0.300872	0.447715	0.890563	0.070*
H12B	0.170236	0.411783	0.896344	0.070*
H12C	0.168615	0.505127	0.901439	0.070*
C13	0.1028 (5)	0.5168 (4)	0.6570 (3)	0.0372 (14)
C14	0.0803 (7)	0.5856 (5)	0.6072 (3)	0.0525 (17)
H14	0.086719	0.640621	0.608954	0.063*
C15	0.0490 (7)	0.5783 (6)	0.5553 (3)	0.064 (2)
H15	0.033487	0.628104	0.521767	0.077*
C16	0.0626 (6)	0.4337 (5)	0.5982 (3)	0.0542 (19)
H16	0.055319	0.379570	0.594883	0.065*
C17	0.0960 (6)	0.4360 (4)	0.6516 (3)	0.0469 (16)
H17	0.114063	0.384958	0.684156	0.056*
C18	0.1056 (5)	0.7324 (3)	0.7909 (2)	0.0260 (11)
C19	0.1240 (5)	0.8094 (3)	0.8061 (2)	0.0255 (11)
C20	0.0242 (5)	0.8532 (3)	0.8303 (2)	0.0319 (12)
H20	−0.055632	0.834596	0.836441	0.038*
C21	0.0401 (5)	0.9244 (4)	0.8457 (2)	0.0332 (13)
H21	−0.027718	0.953243	0.863215	0.040*
C22	0.1556 (5)	0.9525 (3)	0.8353 (2)	0.0294 (12)
H22	0.166576	1.001510	0.845042	0.035*
C23	0.2551 (5)	0.9094 (3)	0.8107 (2)	0.0284 (11)
H23	0.334312	0.928817	0.803794	0.034*
C24	0.2400 (5)	0.8377 (3)	0.7959 (2)	0.0275 (11)
H24	0.308499	0.808388	0.779032	0.033*
C25	−0.0182 (5)	0.7422 (3)	0.7601 (2)	0.0250 (11)
C26	−0.0540 (5)	0.7991 (3)	0.7033 (2)	0.0243 (11)
H26	−0.002900	0.838299	0.681468	0.029*
C27	−0.1691 (5)	0.7927 (3)	0.6827 (2)	0.0223 (10)
C28	−0.1098 (5)	0.6945 (3)	0.7838 (2)	0.0287 (11)
C29	−0.1106 (6)	0.6297 (4)	0.8429 (2)	0.0379 (13)
H29A	−0.086042	0.571598	0.839882	0.057*
H29B	−0.197138	0.637306	0.858391	0.057*
H29C	−0.049159	0.637749	0.869115	0.057*
C30	−0.2319 (4)	0.8357 (3)	0.6257 (2)	0.0225 (10)
C31	−0.1981 (5)	0.9114 (3)	0.5873 (2)	0.0259 (11)
H31	−0.134498	0.936220	0.598854	0.031*
C32	−0.2571 (5)	0.9483 (3)	0.5339 (2)	0.0273 (11)
H32	−0.232591	0.998357	0.507998	0.033*
C33	−0.3863 (5)	0.8450 (3)	0.5522 (2)	0.0273 (11)
H33	−0.452947	0.823406	0.539822	0.033*
C34	−0.3286 (5)	0.8042 (3)	0.6061 (2)	0.0268 (11)
H34	−0.354359	0.753672	0.630621	0.032*
C2	0.312 (3)	0.635 (2)	0.8399 (11)	0.037 (4)	0.64 (3)
C3	0.435 (2)	0.6001 (17)	0.8201 (10)	0.052 (4)	0.64 (3)
H3	0.438792	0.592514	0.782695	0.062*	0.64 (3)
C4	0.5443 (14)	0.5780 (11)	0.8531 (10)	0.068 (4)	0.64 (3)
H4	0.622640	0.553244	0.839470	0.082*	0.64 (3)
C5	0.4300 (19)	0.6269 (11)	0.9270 (9)	0.060 (4)	0.64 (3)
H5	0.429277	0.636233	0.963792	0.072*	0.64 (3)
C6	0.5425 (18)	0.5913 (13)	0.9069 (11)	0.074 (5)	0.64 (3)
H6	0.619773	0.575559	0.929939	0.088*	0.64 (3)
C7	0.3164 (17)	0.6495 (13)	0.8930 (9)	0.046 (4)	0.64 (3)
H7	0.239539	0.675590	0.906931	0.055*	0.64 (3)
C2A	0.304 (6)	0.646 (4)	0.849 (2)	0.037 (7)	0.36 (3)
C3A	0.421 (4)	0.611 (3)	0.8369 (14)	0.043 (6)	0.36 (3)
H3A	0.435681	0.599152	0.800971	0.051*	0.36 (3)
C4A	0.522 (3)	0.591 (2)	0.8786 (14)	0.060 (6)	0.36 (3)
H4A	0.607136	0.568977	0.870447	0.071*	0.36 (3)
C5A	0.494 (4)	0.606 (2)	0.9331 (16)	0.059 (7)	0.36 (3)
H5A	0.560867	0.598553	0.960228	0.071*	0.36 (3)
C6A	0.366 (3)	0.6298 (14)	0.9458 (11)	0.050 (6)	0.36 (3)
H6A	0.345523	0.629924	0.984327	0.060*	0.36 (3)
C7A	0.269 (3)	0.654 (2)	0.9044 (14)	0.042 (6)	0.36 (3)
H7A	0.182482	0.674531	0.912325	0.051*	0.36 (3)
S3	0.17467 (12)	0.20076 (8)	0.79479 (6)	0.0270 (3)
S4	0.50685 (13)	0.39740 (10)	0.76560 (7)	0.0373 (4)
N3	0.0661 (4)	0.1029 (3)	0.6165 (2)	0.0319 (11)
N4	0.4067 (4)	0.4081 (3)	0.5461 (2)	0.0364 (11)
C35	0.5297 (5)	0.0886 (4)	0.8644 (2)	0.0271 (11)
C36	0.5633 (5)	−0.0060 (4)	0.8962 (2)	0.0339 (13)
C37	0.4697 (6)	−0.0553 (4)	0.9048 (2)	0.0398 (14)
H37	0.382588	−0.027442	0.894590	0.048*
C38	0.4988 (7)	−0.1434 (4)	0.9277 (3)	0.0480 (16)
H38	0.432065	−0.175297	0.932362	0.058*
C39	0.6225 (7)	−0.1860 (5)	0.9438 (3)	0.0574 (19)
H39	0.642121	−0.246950	0.959764	0.069*
C40	0.7168 (7)	−0.1396 (5)	0.9367 (3)	0.063 (2)
H40	0.802912	−0.168604	0.948274	0.076*
C41	0.6899 (6)	−0.0506 (5)	0.9128 (3)	0.0500 (17)
H41	0.757836	−0.019653	0.907692	0.060*
C42	0.4038 (5)	0.1190 (3)	0.8301 (2)	0.0261 (11)
C43	0.3762 (4)	0.0977 (3)	0.7807 (2)	0.0228 (10)
H43	0.435750	0.059854	0.765670	0.027*
C44	0.2554 (4)	0.1363 (3)	0.7559 (2)	0.0214 (10)
C45	0.3024 (5)	0.1742 (3)	0.8436 (2)	0.0275 (11)
C46	0.2932 (5)	0.2130 (4)	0.8921 (2)	0.0394 (14)
H46A	0.317283	0.269609	0.877877	0.059*
H46B	0.351617	0.175309	0.924616	0.059*
H46C	0.204665	0.219513	0.905558	0.059*
C47	0.1906 (5)	0.1259 (3)	0.7073 (2)	0.0256 (11)
C48	0.2487 (5)	0.0688 (3)	0.6778 (2)	0.0276 (11)
H48	0.333232	0.036483	0.689290	0.033*
C49	0.1854 (5)	0.0593 (3)	0.6331 (2)	0.0297 (12)
H49	0.226863	0.020911	0.613339	0.036*
C50	0.0054 (6)	0.1588 (4)	0.6427 (3)	0.0489 (17)
H50	−0.079167	0.190090	0.629935	0.059*
C51	0.0663 (5)	0.1705 (4)	0.6883 (3)	0.0424 (15)
H51	0.022596	0.209631	0.706970	0.051*
C52	0.6018 (5)	0.1472 (4)	0.8635 (2)	0.0306 (12)
C53	0.7149 (5)	0.1311 (4)	0.9034 (2)	0.0386 (14)
C54	0.8339 (6)	0.1439 (4)	0.8811 (3)	0.0468 (16)
H54	0.842895	0.163380	0.839963	0.056*
C55	0.9399 (6)	0.1290 (5)	0.9174 (3)	0.062 (2)
H55	1.021883	0.134979	0.901451	0.074*
C56	0.9257 (7)	0.1054 (6)	0.9769 (3)	0.079 (3)
H56	0.997330	0.096543	1.002234	0.094*
C57	0.8070 (7)	0.0948 (7)	0.9994 (3)	0.081 (3)
H57	0.796662	0.078883	1.040416	0.098*
C58	0.7029 (6)	0.1071 (5)	0.9627 (3)	0.058 (2)
H58	0.621755	0.098765	0.978876	0.070*
C59	0.5699 (5)	0.2344 (4)	0.8191 (2)	0.0298 (12)
C60	0.5488 (4)	0.2454 (3)	0.7599 (2)	0.0261 (11)
H60	0.559537	0.198169	0.745167	0.031*
C61	0.5117 (5)	0.3288 (3)	0.7249 (2)	0.0289 (12)
C62	0.5541 (5)	0.3129 (4)	0.8289 (3)	0.0372 (14)
C63	0.5718 (6)	0.3318 (5)	0.8842 (3)	0.0532 (18)
H63A	0.663328	0.329425	0.890884	0.080*
H63B	0.540873	0.288980	0.916890	0.080*
H63C	0.522833	0.389366	0.881102	0.080*
C64	0.4786 (5)	0.3578 (3)	0.6629 (2)	0.0297 (12)
C65	0.4901 (6)	0.2990 (4)	0.6322 (2)	0.0370 (13)
H65	0.523893	0.239834	0.651760	0.044*
C66	0.4539 (6)	0.3245 (4)	0.5750 (3)	0.0390 (14)
H66	0.461800	0.283124	0.555133	0.047*
C67	0.3955 (5)	0.4676 (3)	0.5727 (2)	0.0327 (12)
H67	0.363143	0.526288	0.551464	0.039*	0.5
C68	0.4305 (5)	0.4446 (4)	0.6310 (3)	0.0350 (13)
H68	0.422144	0.487471	0.649629	0.042*
O1	0.4587 (3)	0.0030 (2)	0.58971 (14)	0.0266 (8)
O2	0.5564 (4)	0.1146 (3)	0.56341 (18)	0.0411 (10)
O3	0.4930 (4)	−0.1044 (3)	0.69316 (16)	0.0375 (9)
O4	0.7164 (5)	0.1301 (4)	0.6325 (3)	0.0672 (15)
C69	0.5342 (5)	0.0469 (3)	0.6005 (2)	0.0303 (12)
C70	0.5969 (5)	0.0169 (4)	0.6593 (2)	0.0345 (13)
C71	0.5731 (5)	−0.0567 (4)	0.7033 (2)	0.0388 (15)
C72	0.6291 (6)	−0.0821 (5)	0.7584 (3)	0.0517 (19)
H72	0.610129	−0.130802	0.788098	0.062*
C73	0.7129 (7)	−0.0355 (7)	0.7697 (4)	0.075 (3)
H73	0.751739	−0.052897	0.807610	0.090*
C74	0.7414 (7)	0.0339 (6)	0.7285 (4)	0.066 (2)
H74	0.800220	0.064437	0.737600	0.079*
C75	0.6852 (6)	0.0611 (5)	0.6729 (3)	0.0509 (18)
O5	0.0548 (3)	0.8942 (2)	0.48399 (15)	0.0317 (8)
O6	0.1426 (4)	0.7681 (3)	0.47185 (18)	0.0492 (12)
O7	0.1070 (3)	0.9212 (2)	0.57804 (15)	0.0274 (8)
O8	0.3401 (4)	0.6738 (3)	0.53163 (18)	0.0417 (10)
C76	0.1337 (5)	0.8214 (3)	0.4993 (2)	0.0324 (12)
C77	0.2171 (5)	0.7981 (3)	0.5521 (2)	0.0266 (11)
C78	0.1994 (5)	0.8473 (3)	0.5904 (2)	0.0238 (11)
C79	0.2725 (5)	0.8237 (3)	0.6416 (2)	0.0294 (12)
H79	0.256771	0.856443	0.667678	0.035*
C80	0.3702 (5)	0.7501 (3)	0.6537 (2)	0.0303 (12)
H80	0.423140	0.734135	0.687957	0.036*
C81	0.3916 (5)	0.7001 (3)	0.6174 (2)	0.0322 (12)
H81	0.457540	0.649795	0.626925	0.039*
C82	0.3161 (5)	0.7238 (3)	0.5667 (2)	0.0303 (12)
O9	0.6826 (4)	0.5618 (2)	0.55902 (17)	0.0433 (10)
O10	0.7240 (4)	0.4253 (3)	0.55960 (17)	0.0398 (9)
O11	0.7261 (4)	0.5994 (2)	0.64842 (19)	0.0464 (11)
O12	0.7989 (4)	0.3040 (2)	0.65380 (18)	0.0389 (9)
C83	0.7208 (5)	0.4798 (4)	0.5854 (3)	0.0348 (13)
C84	0.7604 (5)	0.4537 (3)	0.6471 (2)	0.0282 (11)
C85	0.7626 (5)	0.5134 (3)	0.6765 (2)	0.0322 (12)
C86	0.8030 (5)	0.4870 (3)	0.7344 (2)	0.0346 (13)
H86	0.804692	0.528277	0.753621	0.042*
C87	0.8410 (5)	0.3998 (4)	0.7643 (2)	0.0328 (12)
H87	0.869048	0.381681	0.804040	0.039*
C88	0.8385 (5)	0.3394 (3)	0.7372 (2)	0.0307 (12)
H88	0.863857	0.279871	0.758299	0.037*
C89	0.7993 (5)	0.3649 (3)	0.6795 (2)	0.0305 (12)
H15A	1.209 (13)	0.400 (6)	1.010 (6)	0.037*	0.5
H16A	0.843 (9)	0.589 (8)	0.974 (6)	0.037*	0.5
O13	1.1593 (17)	0.5064 (9)	1.0225 (5)	0.063 (5)	0.5
O14	0.9801 (13)	0.6044 (9)	0.9992 (6)	0.072 (5)	0.5
O15	1.1742 (9)	0.3566 (7)	1.0176 (4)	0.061 (3)	0.5
H1	0.009 (17)	0.503 (13)	0.517 (4)	0.073*	0.5
H2	−0.384 (7)	0.938 (5)	0.4804 (15)	0.073*
H3B	0.027 (6)	0.107 (5)	0.5837 (19)	0.073*
H4B	0.377 (7)	0.425 (5)	0.5090 (14)	0.073*
H3C	0.467 (7)	−0.087 (5)	0.6579 (13)	0.073*
H4C	0.672 (7)	0.151 (5)	0.601 (2)	0.073*
H7B	0.074 (7)	0.923 (5)	0.5462 (19)	0.073*
H8	0.278 (5)	0.697 (5)	0.507 (3)	0.073*
H11	0.709 (7)	0.608 (5)	0.6128 (13)	0.073*
H12	0.774 (7)	0.329 (5)	0.6181 (13)	0.073*
O16	0.7817 (10)	0.5666 (7)	0.9696 (4)	0.065 (3)	0.5
C90	1.039 (2)	0.5289 (11)	1.0049 (7)	0.044 (4)	0.5
C91	0.980 (2)	0.4651 (12)	0.9931 (9)	0.066 (7)	0.5
C92	1.0467 (15)	0.3808 (12)	1.0012 (7)	0.052 (4)	0.5
C93	0.9894 (12)	0.3202 (9)	0.9863 (6)	0.067 (4)	0.5
H93	1.036476	0.264310	0.989312	0.080*	0.5
C94	0.8624 (13)	0.3463 (9)	0.9671 (6)	0.076 (5)	0.5
H94	0.821443	0.306373	0.957763	0.091*	0.5
C95	0.7923 (14)	0.4270 (9)	0.9609 (6)	0.074 (4)	0.5
H95	0.704265	0.441163	0.948615	0.088*	0.5
C96	0.849 (2)	0.4882 (11)	0.9725 (8)	0.053 (5)	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.0336 (8)	0.0224 (7)	0.0638 (10)	−0.0055 (6)	0.0015 (7)	−0.0212 (7)
S2	0.0279 (7)	0.0253 (7)	0.0299 (7)	−0.0098 (5)	0.0001 (5)	−0.0076 (6)
N1	0.048 (3)	0.104 (5)	0.064 (4)	−0.043 (4)	0.024 (3)	−0.058 (4)
N2	0.024 (2)	0.025 (2)	0.028 (2)	−0.0023 (18)	0.0006 (18)	−0.008 (2)
C1	0.035 (3)	0.022 (3)	0.034 (3)	−0.009 (2)	0.002 (2)	−0.007 (2)
C8	0.023 (3)	0.022 (3)	0.046 (3)	−0.004 (2)	0.003 (2)	−0.015 (2)
C9	0.022 (3)	0.024 (3)	0.049 (3)	−0.006 (2)	0.005 (2)	−0.015 (3)
C10	0.025 (3)	0.036 (3)	0.048 (3)	−0.008 (2)	0.010 (2)	−0.022 (3)
C11	0.030 (3)	0.025 (3)	0.052 (4)	−0.005 (2)	0.001 (2)	−0.015 (3)
C12	0.060 (4)	0.031 (3)	0.048 (4)	−0.013 (3)	−0.006 (3)	−0.007 (3)
C13	0.023 (3)	0.049 (4)	0.053 (4)	−0.017 (3)	0.015 (2)	−0.031 (3)
C14	0.061 (4)	0.061 (5)	0.052 (4)	−0.026 (4)	0.008 (3)	−0.033 (4)
C15	0.072 (5)	0.080 (6)	0.061 (5)	−0.040 (4)	0.008 (4)	−0.036 (4)
C16	0.046 (4)	0.071 (5)	0.078 (5)	−0.034 (4)	0.028 (4)	−0.057 (5)
C17	0.038 (3)	0.052 (4)	0.069 (4)	−0.021 (3)	0.023 (3)	−0.039 (4)
C18	0.031 (3)	0.023 (3)	0.026 (3)	−0.007 (2)	0.003 (2)	−0.009 (2)
C19	0.029 (3)	0.021 (3)	0.026 (3)	−0.006 (2)	−0.005 (2)	−0.005 (2)
C20	0.027 (3)	0.032 (3)	0.040 (3)	−0.009 (2)	−0.001 (2)	−0.013 (3)
C21	0.033 (3)	0.034 (3)	0.034 (3)	0.001 (2)	−0.003 (2)	−0.018 (3)
C22	0.040 (3)	0.021 (3)	0.030 (3)	−0.008 (2)	−0.004 (2)	−0.010 (2)
C23	0.029 (3)	0.022 (3)	0.034 (3)	−0.006 (2)	−0.001 (2)	−0.008 (2)
C24	0.030 (3)	0.022 (3)	0.028 (3)	0.000 (2)	−0.001 (2)	−0.009 (2)
C25	0.025 (3)	0.025 (3)	0.030 (3)	−0.005 (2)	0.003 (2)	−0.016 (2)
C26	0.030 (3)	0.020 (3)	0.027 (3)	−0.009 (2)	0.006 (2)	−0.012 (2)
C27	0.026 (3)	0.015 (2)	0.028 (3)	−0.004 (2)	0.002 (2)	−0.010 (2)
C28	0.032 (3)	0.026 (3)	0.031 (3)	−0.011 (2)	0.001 (2)	−0.011 (2)
C29	0.044 (3)	0.035 (3)	0.031 (3)	−0.013 (3)	−0.003 (2)	−0.002 (3)
C30	0.023 (2)	0.017 (2)	0.027 (3)	0.001 (2)	0.003 (2)	−0.010 (2)
C31	0.025 (3)	0.025 (3)	0.030 (3)	−0.007 (2)	0.004 (2)	−0.010 (2)
C32	0.032 (3)	0.018 (3)	0.032 (3)	−0.004 (2)	0.004 (2)	−0.008 (2)
C33	0.027 (3)	0.022 (3)	0.033 (3)	−0.003 (2)	−0.002 (2)	−0.011 (2)
C34	0.036 (3)	0.016 (2)	0.031 (3)	−0.007 (2)	0.004 (2)	−0.010 (2)
C2	0.040 (7)	0.017 (8)	0.058 (10)	−0.013 (6)	−0.010 (7)	−0.011 (6)
C3	0.034 (7)	0.040 (7)	0.084 (11)	−0.013 (5)	−0.002 (7)	−0.018 (8)
C4	0.034 (6)	0.064 (8)	0.112 (12)	−0.011 (5)	0.001 (7)	−0.035 (8)
C5	0.045 (10)	0.069 (9)	0.076 (9)	−0.023 (8)	−0.017 (7)	−0.030 (7)
C6	0.045 (7)	0.078 (9)	0.109 (12)	−0.021 (7)	−0.011 (8)	−0.038 (10)
C7	0.052 (7)	0.029 (6)	0.055 (8)	−0.008 (7)	−0.015 (7)	−0.009 (6)
C2A	0.040 (9)	0.021 (15)	0.048 (11)	−0.004 (10)	−0.017 (10)	−0.009 (11)
C3A	0.030 (10)	0.039 (13)	0.054 (11)	−0.021 (8)	−0.003 (9)	0.001 (10)
C4A	0.041 (10)	0.066 (13)	0.066 (14)	−0.014 (10)	−0.016 (8)	−0.010 (12)
C5A	0.047 (12)	0.063 (14)	0.071 (12)	−0.023 (12)	−0.023 (11)	−0.016 (11)
C6A	0.053 (13)	0.043 (10)	0.049 (10)	−0.012 (10)	−0.023 (8)	−0.004 (9)
C7A	0.051 (11)	0.029 (9)	0.045 (11)	0.000 (12)	−0.026 (9)	−0.012 (9)
S3	0.0230 (6)	0.0279 (7)	0.0351 (7)	−0.0027 (5)	−0.0012 (5)	−0.0183 (6)
S4	0.0294 (7)	0.0345 (8)	0.0550 (9)	−0.0071 (6)	0.0044 (6)	−0.0238 (7)
N3	0.027 (2)	0.035 (3)	0.041 (3)	0.002 (2)	−0.0094 (19)	−0.025 (2)
N4	0.033 (3)	0.031 (3)	0.040 (3)	−0.004 (2)	−0.005 (2)	−0.005 (2)
C35	0.023 (3)	0.040 (3)	0.020 (2)	−0.008 (2)	0.0003 (19)	−0.012 (2)
C36	0.030 (3)	0.041 (3)	0.028 (3)	0.000 (3)	−0.002 (2)	−0.012 (3)
C37	0.038 (3)	0.042 (4)	0.036 (3)	−0.009 (3)	−0.006 (2)	−0.007 (3)
C38	0.062 (4)	0.035 (4)	0.045 (4)	−0.014 (3)	−0.003 (3)	−0.007 (3)
C39	0.069 (5)	0.043 (4)	0.044 (4)	0.008 (4)	0.004 (3)	−0.003 (3)
C40	0.051 (4)	0.057 (5)	0.056 (4)	0.017 (4)	0.006 (3)	−0.001 (4)
C41	0.035 (3)	0.056 (4)	0.045 (4)	0.001 (3)	0.005 (3)	−0.003 (3)
C42	0.024 (3)	0.031 (3)	0.024 (3)	−0.007 (2)	0.000 (2)	−0.009 (2)
C43	0.020 (2)	0.020 (3)	0.030 (3)	−0.004 (2)	0.000 (2)	−0.010 (2)
C44	0.022 (2)	0.016 (2)	0.027 (3)	−0.0027 (19)	−0.0011 (19)	−0.009 (2)
C45	0.025 (3)	0.033 (3)	0.030 (3)	−0.009 (2)	0.001 (2)	−0.016 (2)
C46	0.031 (3)	0.058 (4)	0.041 (3)	−0.009 (3)	0.002 (2)	−0.031 (3)
C47	0.023 (3)	0.022 (3)	0.032 (3)	−0.002 (2)	0.000 (2)	−0.011 (2)
C48	0.023 (3)	0.026 (3)	0.035 (3)	0.005 (2)	−0.006 (2)	−0.017 (2)
C49	0.024 (3)	0.024 (3)	0.042 (3)	0.007 (2)	−0.006 (2)	−0.018 (2)
C50	0.027 (3)	0.061 (4)	0.066 (4)	0.021 (3)	−0.017 (3)	−0.045 (4)
C51	0.035 (3)	0.046 (4)	0.051 (4)	0.014 (3)	−0.014 (3)	−0.034 (3)
C52	0.021 (3)	0.047 (3)	0.026 (3)	−0.009 (2)	0.002 (2)	−0.014 (2)
C53	0.032 (3)	0.060 (4)	0.027 (3)	−0.019 (3)	−0.001 (2)	−0.011 (3)
C54	0.032 (3)	0.066 (4)	0.037 (3)	−0.023 (3)	−0.005 (2)	0.001 (3)
C55	0.037 (4)	0.091 (6)	0.049 (4)	−0.036 (4)	−0.009 (3)	0.004 (4)
C56	0.055 (5)	0.126 (8)	0.050 (4)	−0.050 (5)	−0.017 (3)	0.001 (5)
C57	0.063 (5)	0.149 (9)	0.033 (4)	−0.052 (5)	−0.010 (3)	−0.009 (5)
C58	0.041 (4)	0.102 (6)	0.033 (3)	−0.028 (4)	−0.003 (3)	−0.014 (4)
C59	0.020 (3)	0.036 (3)	0.039 (3)	−0.012 (2)	0.002 (2)	−0.015 (3)
C60	0.020 (2)	0.027 (3)	0.034 (3)	−0.009 (2)	0.003 (2)	−0.011 (2)
C61	0.021 (3)	0.024 (3)	0.044 (3)	−0.005 (2)	0.001 (2)	−0.013 (2)
C62	0.023 (3)	0.054 (4)	0.046 (3)	−0.014 (3)	0.004 (2)	−0.028 (3)
C63	0.048 (4)	0.072 (5)	0.057 (4)	−0.016 (3)	0.003 (3)	−0.042 (4)
C64	0.016 (2)	0.023 (3)	0.047 (3)	−0.006 (2)	−0.003 (2)	−0.005 (2)
C65	0.044 (3)	0.026 (3)	0.033 (3)	0.001 (3)	−0.009 (2)	−0.003 (2)
C66	0.041 (3)	0.026 (3)	0.045 (3)	−0.001 (3)	−0.010 (3)	−0.007 (3)
C67	0.027 (3)	0.022 (3)	0.043 (3)	−0.001 (2)	−0.002 (2)	−0.004 (2)
C68	0.024 (3)	0.028 (3)	0.051 (4)	−0.003 (2)	0.002 (2)	−0.010 (3)
O1	0.0253 (18)	0.0251 (19)	0.0308 (19)	−0.0036 (15)	−0.0018 (14)	−0.0113 (16)
O2	0.043 (2)	0.034 (2)	0.052 (3)	−0.0123 (19)	0.0005 (19)	−0.018 (2)
O3	0.034 (2)	0.042 (2)	0.029 (2)	0.0045 (18)	−0.0015 (17)	−0.0079 (19)
O4	0.050 (3)	0.058 (3)	0.116 (5)	−0.016 (3)	−0.011 (3)	−0.053 (4)
C69	0.031 (3)	0.023 (3)	0.037 (3)	0.000 (2)	0.004 (2)	−0.013 (3)
C70	0.021 (3)	0.045 (4)	0.045 (3)	0.004 (2)	−0.004 (2)	−0.031 (3)
C71	0.028 (3)	0.050 (4)	0.035 (3)	0.017 (3)	−0.002 (2)	−0.023 (3)
C72	0.041 (4)	0.065 (5)	0.042 (4)	0.029 (3)	−0.014 (3)	−0.028 (3)
C73	0.049 (4)	0.119 (8)	0.054 (5)	0.045 (5)	−0.024 (4)	−0.060 (5)
C74	0.039 (4)	0.102 (7)	0.080 (6)	0.012 (4)	−0.024 (4)	−0.074 (6)
C75	0.026 (3)	0.056 (4)	0.083 (5)	0.007 (3)	−0.008 (3)	−0.048 (4)
O5	0.031 (2)	0.028 (2)	0.036 (2)	0.0038 (16)	−0.0109 (16)	−0.0150 (17)
O6	0.064 (3)	0.033 (2)	0.052 (3)	0.013 (2)	−0.026 (2)	−0.026 (2)
O7	0.0246 (18)	0.0239 (19)	0.033 (2)	0.0012 (15)	−0.0044 (15)	−0.0116 (16)
O8	0.043 (2)	0.031 (2)	0.051 (3)	0.0062 (18)	−0.0101 (19)	−0.020 (2)
C76	0.037 (3)	0.027 (3)	0.031 (3)	−0.001 (2)	−0.002 (2)	−0.011 (2)
C77	0.026 (3)	0.021 (3)	0.031 (3)	−0.003 (2)	−0.001 (2)	−0.008 (2)
C78	0.022 (2)	0.021 (3)	0.027 (3)	−0.004 (2)	0.001 (2)	−0.005 (2)
C79	0.023 (3)	0.025 (3)	0.039 (3)	−0.007 (2)	−0.007 (2)	−0.007 (2)
C80	0.028 (3)	0.032 (3)	0.029 (3)	−0.010 (2)	−0.006 (2)	−0.003 (2)
C81	0.027 (3)	0.020 (3)	0.045 (3)	−0.001 (2)	−0.006 (2)	−0.006 (2)
C82	0.027 (3)	0.024 (3)	0.041 (3)	−0.006 (2)	0.001 (2)	−0.012 (2)
O9	0.049 (3)	0.029 (2)	0.045 (2)	0.0031 (19)	−0.0153 (19)	−0.0068 (19)
O10	0.039 (2)	0.038 (2)	0.047 (2)	−0.0036 (18)	−0.0024 (18)	−0.023 (2)
O11	0.066 (3)	0.017 (2)	0.052 (3)	0.0033 (19)	−0.019 (2)	−0.010 (2)
O12	0.038 (2)	0.025 (2)	0.056 (3)	0.0012 (17)	0.0005 (19)	−0.021 (2)
C83	0.024 (3)	0.028 (3)	0.050 (3)	0.002 (2)	−0.006 (2)	−0.013 (3)
C84	0.024 (3)	0.022 (3)	0.040 (3)	−0.002 (2)	−0.003 (2)	−0.011 (2)
C85	0.032 (3)	0.016 (3)	0.048 (3)	−0.003 (2)	−0.007 (2)	−0.010 (2)
C86	0.035 (3)	0.024 (3)	0.047 (3)	−0.004 (2)	−0.008 (2)	−0.013 (3)
C87	0.024 (3)	0.031 (3)	0.038 (3)	−0.005 (2)	−0.003 (2)	−0.005 (3)
C88	0.026 (3)	0.020 (3)	0.040 (3)	0.001 (2)	0.004 (2)	−0.004 (2)
C89	0.016 (2)	0.025 (3)	0.051 (3)	0.001 (2)	0.005 (2)	−0.016 (3)
O13	0.059 (6)	0.055 (8)	0.071 (12)	0.004 (5)	−0.004 (6)	−0.025 (8)
O14	0.065 (7)	0.050 (6)	0.089 (12)	0.000 (5)	0.006 (6)	−0.009 (6)
O15	0.058 (5)	0.052 (6)	0.063 (6)	0.017 (4)	−0.018 (4)	−0.022 (5)
O16	0.045 (5)	0.053 (6)	0.073 (7)	0.012 (4)	−0.003 (5)	0.001 (5)
C90	0.054 (6)	0.047 (6)	0.018 (8)	0.000 (5)	0.011 (5)	0.003 (5)
C91	0.053 (6)	0.050 (6)	0.084 (19)	0.011 (4)	−0.013 (7)	−0.015 (7)
C92	0.058 (6)	0.046 (6)	0.032 (10)	0.010 (5)	−0.015 (6)	0.002 (5)
C93	0.065 (7)	0.052 (7)	0.070 (9)	0.015 (5)	−0.033 (6)	−0.013 (6)
C94	0.070 (7)	0.052 (7)	0.086 (11)	0.013 (5)	−0.047 (7)	−0.004 (6)
C95	0.062 (7)	0.051 (6)	0.086 (11)	0.003 (5)	−0.024 (7)	0.002 (6)
C96	0.047 (6)	0.050 (7)	0.040 (12)	0.003 (5)	0.002 (6)	0.007 (7)

Geometric parameters (Å, º)

S1—C10	1.729 (6)	C43—H43	0.9500
S1—C11	1.721 (6)	C43—C44	1.376 (7)
S2—C27	1.733 (5)	C44—C47	1.455 (7)
S2—C28	1.718 (5)	C45—C46	1.503 (7)
N1—C15	1.346 (10)	C46—H46A	0.9800
N1—C16	1.319 (10)	C46—H46B	0.9800
N1—H1	0.88 (2)	C46—H46C	0.9800
N2—C32	1.342 (7)	C47—C48	1.403 (7)
N2—C33	1.349 (7)	C47—C51	1.392 (7)
N2—H2	0.89 (2)	C48—H48	0.9500
C1—C8	1.495 (7)	C48—C49	1.358 (7)
C1—C18	1.354 (7)	C49—H49	0.9500
C1—C2	1.46 (3)	C50—H50	0.9500
C1—C2A	1.56 (5)	C50—C51	1.379 (8)
C8—C9	1.406 (8)	C51—H51	0.9500
C8—C11	1.367 (8)	C52—C53	1.491 (7)
C9—H9	0.9500	C52—C59	1.492 (8)
C9—C10	1.390 (7)	C53—C54	1.385 (8)
C10—C13	1.448 (8)	C53—C58	1.371 (8)
C11—C12	1.503 (8)	C54—H54	0.9500
C12—H12A	0.9800	C54—C55	1.382 (8)
C12—H12B	0.9800	C55—H55	0.9500
C12—H12C	0.9800	C55—C56	1.377 (10)
C13—C14	1.363 (9)	C56—H56	0.9500
C13—C17	1.413 (8)	C56—C57	1.376 (10)
C14—H14	0.9500	C57—H57	0.9500
C14—C15	1.356 (9)	C57—C58	1.380 (9)
C15—H15	0.9500	C58—H58	0.9500
C16—H16	0.9500	C59—C60	1.405 (7)
C16—C17	1.366 (9)	C59—C62	1.383 (8)
C17—H17	0.9500	C60—H60	0.9500
C18—C19	1.495 (7)	C60—C61	1.368 (7)
C18—C25	1.485 (7)	C61—C64	1.451 (8)
C19—C20	1.387 (7)	C62—C63	1.494 (8)
C19—C24	1.391 (7)	C63—H63A	0.9800
C20—H20	0.9500	C63—H63B	0.9800
C20—C21	1.396 (7)	C63—H63C	0.9800
C21—H21	0.9500	C64—C65	1.395 (8)
C21—C22	1.383 (8)	C64—C68	1.407 (7)
C22—H22	0.9500	C65—H65	0.9500
C22—C23	1.386 (7)	C65—C66	1.355 (8)
C23—H23	0.9500	C66—H66	0.9500
C23—C24	1.392 (7)	C67—H67	0.9500
C24—H24	0.9500	C67—C68	1.380 (8)
C25—C26	1.411 (7)	C68—H68	0.9500
C25—C28	1.374 (7)	O1—C69	1.270 (6)
C26—H26	0.9500	O2—C69	1.260 (7)
C26—C27	1.370 (7)	O3—C71	1.351 (7)
C27—C30	1.450 (7)	O3—H3C	0.84 (2)
C28—C29	1.493 (7)	O4—C75	1.344 (9)
C29—H29A	0.9800	O4—H4C	0.84 (2)
C29—H29B	0.9800	C69—C70	1.480 (8)
C29—H29C	0.9800	C70—C71	1.407 (9)
C30—C31	1.415 (7)	C70—C75	1.408 (8)
C30—C34	1.399 (7)	C71—C72	1.379 (8)
C31—H31	0.9500	C72—H72	0.9500
C31—C32	1.354 (7)	C72—C73	1.375 (12)
C32—H32	0.9500	C73—H73	0.9500
C33—H33	0.9500	C73—C74	1.347 (12)
C33—C34	1.363 (7)	C74—H74	0.9500
C34—H34	0.9500	C74—C75	1.387 (10)
C2—C3	1.45 (3)	O5—C76	1.284 (6)
C2—C7	1.38 (2)	O6—C76	1.258 (6)
C3—H3	0.9500	O7—C78	1.371 (6)
C3—C4	1.35 (2)	O7—H7B	0.85 (2)
C4—H4	0.9500	O8—C82	1.355 (6)
C4—C6	1.39 (2)	O8—H8	0.84 (2)
C5—H5	0.9500	C76—C77	1.477 (7)
C5—C6	1.37 (2)	C77—C78	1.407 (7)
C5—C7	1.40 (2)	C77—C82	1.414 (7)
C6—H6	0.9500	C78—C79	1.386 (7)
C7—H7	0.9500	C79—H79	0.9500
C2A—C3A	1.33 (5)	C79—C80	1.399 (7)
C2A—C7A	1.41 (4)	C80—H80	0.9500
C3A—H3A	0.9500	C80—C81	1.380 (8)
C3A—C4A	1.41 (4)	C81—H81	0.9500
C4A—H4A	0.9500	C81—C82	1.389 (7)
C4A—C5A	1.42 (4)	O9—C83	1.300 (7)
C5A—H5A	0.9500	O10—C83	1.254 (7)
C5A—C6A	1.39 (4)	O11—C85	1.361 (6)
C6A—H6A	0.9500	O11—H11	0.85 (2)
C6A—C7A	1.37 (3)	O12—C89	1.351 (6)
C7A—H7A	0.9500	O12—H12	0.85 (2)
S3—C44	1.732 (5)	C83—C84	1.463 (8)
S3—C45	1.720 (5)	C84—C85	1.402 (7)
S4—C61	1.726 (5)	C84—C89	1.424 (7)
S4—C62	1.727 (6)	C85—C86	1.383 (8)
N3—C49	1.332 (6)	C86—H86	0.9500
N3—C50	1.343 (7)	C86—C87	1.388 (7)
N3—H3B	0.88 (2)	C87—H87	0.9500
N4—C66	1.348 (7)	C87—C88	1.372 (8)
N4—C67	1.330 (7)	C88—H88	0.9500
N4—H4B	0.90 (2)	C88—C89	1.375 (8)
C35—C36	1.496 (8)	O13—C90	1.299 (14)
C35—C42	1.505 (7)	O14—C90	1.260 (14)
C35—C52	1.351 (7)	O15—H15A	0.84 (2)
C36—C37	1.382 (8)	O15—C92	1.366 (15)
C36—C41	1.404 (8)	O16—H16A	0.84 (2)
C37—H37	0.9500	O16—C96	1.345 (17)
C37—C38	1.373 (8)	C90—C91	1.445 (12)
C38—H38	0.9500	C91—C92	1.403 (15)
C38—C39	1.366 (9)	C91—C96	1.420 (15)
C39—H39	0.9500	C92—C93	1.418 (16)
C39—C40	1.357 (11)	C93—H93	0.9500
C40—H40	0.9500	C93—C94	1.377 (14)
C40—C41	1.386 (10)	C94—H94	0.9500
C41—H41	0.9500	C94—C95	1.370 (14)
C42—C43	1.407 (7)	C95—H95	0.9500
C42—C45	1.375 (7)	C95—C96	1.389 (18)
C11—S1—C10	92.6 (3)	C43—C44—C47	129.8 (4)
C28—S2—C27	92.4 (2)	C47—C44—S3	120.1 (3)
C15—N1—H1	115 (10)	C42—C45—S3	111.5 (4)
C16—N1—C15	118.0 (6)	C42—C45—C46	129.0 (5)
C16—N1—H1	126 (10)	C46—C45—S3	119.5 (4)
C32—N2—C33	120.4 (4)	C45—C46—H46A	109.5
C32—N2—H2	122 (5)	C45—C46—H46B	109.5
C33—N2—H2	118 (5)	C45—C46—H46C	109.5
C8—C1—C2A	121 (2)	H46A—C46—H46B	109.5
C18—C1—C8	120.9 (5)	H46A—C46—H46C	109.5
C18—C1—C2	127.6 (14)	H46B—C46—H46C	109.5
C18—C1—C2A	117 (2)	C48—C47—C44	121.9 (4)
C2—C1—C8	111.5 (13)	C51—C47—C44	121.9 (4)
C9—C8—C1	122.7 (5)	C51—C47—C48	116.2 (5)
C11—C8—C1	124.4 (5)	C47—C48—H48	119.6
C11—C8—C9	112.9 (5)	C49—C48—C47	120.8 (5)
C8—C9—H9	123.2	C49—C48—H48	119.6
C10—C9—C8	113.5 (5)	N3—C49—C48	121.1 (5)
C10—C9—H9	123.2	N3—C49—H49	119.5
C9—C10—S1	109.7 (4)	C48—C49—H49	119.5
C9—C10—C13	127.1 (6)	N3—C50—H50	120.2
C13—C10—S1	123.2 (4)	N3—C50—C51	119.7 (5)
C8—C11—S1	111.3 (4)	C51—C50—H50	120.2
C8—C11—C12	129.2 (5)	C47—C51—H51	119.4
C12—C11—S1	119.5 (4)	C50—C51—C47	121.1 (5)
C11—C12—H12A	109.5	C50—C51—H51	119.4
C11—C12—H12B	109.5	C35—C52—C53	124.8 (5)
C11—C12—H12C	109.5	C35—C52—C59	119.0 (5)
H12A—C12—H12B	109.5	C53—C52—C59	116.2 (5)
H12A—C12—H12C	109.5	C54—C53—C52	120.5 (5)
H12B—C12—H12C	109.5	C58—C53—C52	121.1 (5)
C14—C13—C10	122.5 (6)	C58—C53—C54	118.3 (5)
C14—C13—C17	116.4 (6)	C53—C54—H54	119.4
C17—C13—C10	121.1 (6)	C55—C54—C53	121.3 (6)
C13—C14—H14	118.8	C55—C54—H54	119.4
C15—C14—C13	122.5 (7)	C54—C55—H55	120.2
C15—C14—H14	118.8	C56—C55—C54	119.5 (6)
N1—C15—C14	120.8 (8)	C56—C55—H55	120.2
N1—C15—H15	119.6	C55—C56—H56	120.2
C14—C15—H15	119.6	C57—C56—C55	119.6 (6)
N1—C16—H16	117.8	C57—C56—H56	120.2
N1—C16—C17	124.3 (7)	C56—C57—H57	119.8
C17—C16—H16	117.8	C56—C57—C58	120.4 (7)
C13—C17—H17	121.0	C58—C57—H57	119.8
C16—C17—C13	118.0 (7)	C53—C58—C57	120.9 (6)
C16—C17—H17	121.0	C53—C58—H58	119.5
C1—C18—C19	123.4 (5)	C57—C58—H58	119.5
C1—C18—C25	121.2 (5)	C60—C59—C52	121.7 (5)
C25—C18—C19	115.4 (4)	C62—C59—C52	127.1 (5)
C20—C19—C18	119.7 (5)	C62—C59—C60	111.2 (5)
C20—C19—C24	119.7 (5)	C59—C60—H60	122.4
C24—C19—C18	120.6 (4)	C61—C60—C59	115.3 (5)
C19—C20—H20	119.7	C61—C60—H60	122.4
C19—C20—C21	120.6 (5)	C60—C61—S4	109.8 (4)
C21—C20—H20	119.7	C60—C61—C64	126.5 (5)
C20—C21—H21	120.3	C64—C61—S4	123.7 (4)
C22—C21—C20	119.4 (5)	C59—C62—S4	111.3 (4)
C22—C21—H21	120.3	C59—C62—C63	129.5 (6)
C21—C22—H22	119.9	C63—C62—S4	119.2 (5)
C21—C22—C23	120.1 (5)	C62—C63—H63A	109.5
C23—C22—H22	119.9	C62—C63—H63B	109.5
C22—C23—H23	119.8	C62—C63—H63C	109.5
C22—C23—C24	120.5 (5)	H63A—C63—H63B	109.5
C24—C23—H23	119.8	H63A—C63—H63C	109.5
C19—C24—C23	119.6 (5)	H63B—C63—H63C	109.5
C19—C24—H24	120.2	C65—C64—C61	120.6 (5)
C23—C24—H24	120.2	C65—C64—C68	116.4 (5)
C26—C25—C18	124.5 (4)	C68—C64—C61	123.0 (5)
C28—C25—C18	122.9 (5)	C64—C65—H65	119.4
C28—C25—C26	112.5 (4)	C66—C65—C64	121.3 (5)
C25—C26—H26	123.1	C66—C65—H65	119.4
C27—C26—C25	113.8 (4)	N4—C66—C65	120.5 (5)
C27—C26—H26	123.1	N4—C66—H66	119.7
C26—C27—S2	110.1 (4)	C65—C66—H66	119.7
C26—C27—C30	129.5 (5)	N4—C67—H67	119.8
C30—C27—S2	120.4 (4)	N4—C67—C68	120.5 (5)
C25—C28—S2	111.1 (4)	C68—C67—H67	119.8
C25—C28—C29	129.2 (5)	C64—C68—H68	119.9
C29—C28—S2	119.7 (4)	C67—C68—C64	120.2 (5)
C28—C29—H29A	109.5	C67—C68—H68	119.9
C28—C29—H29B	109.5	C71—O3—H3C	112 (5)
C28—C29—H29C	109.5	C75—O4—H4C	118 (6)
H29A—C29—H29B	109.5	O1—C69—C70	118.1 (5)
H29A—C29—H29C	109.5	O2—C69—O1	122.6 (5)
H29B—C29—H29C	109.5	O2—C69—C70	119.4 (5)
C31—C30—C27	121.6 (4)	C71—C70—C69	122.2 (5)
C34—C30—C27	121.5 (4)	C71—C70—C75	117.3 (6)
C34—C30—C31	116.9 (4)	C75—C70—C69	120.5 (6)
C30—C31—H31	120.2	O3—C71—C70	121.0 (5)
C32—C31—C30	119.6 (5)	O3—C71—C72	117.6 (6)
C32—C31—H31	120.2	C72—C71—C70	121.4 (6)
N2—C32—C31	121.9 (5)	C71—C72—H72	120.6
N2—C32—H32	119.0	C73—C72—C71	118.8 (8)
C31—C32—H32	119.0	C73—C72—H72	120.6
N2—C33—H33	119.9	C72—C73—H73	119.1
N2—C33—C34	120.3 (5)	C74—C73—C72	121.9 (7)
C34—C33—H33	119.9	C74—C73—H73	119.1
C30—C34—H34	119.5	C73—C74—H74	119.9
C33—C34—C30	120.9 (5)	C73—C74—C75	120.3 (7)
C33—C34—H34	119.5	C75—C74—H74	119.9
C3—C2—C1	122.3 (16)	O4—C75—C70	120.7 (6)
C7—C2—C1	122 (2)	O4—C75—C74	119.0 (7)
C7—C2—C3	115 (2)	C74—C75—C70	120.3 (8)
C2—C3—H3	119.0	C78—O7—H7B	102 (5)
C4—C3—C2	122.0 (17)	C82—O8—H8	100 (5)
C4—C3—H3	119.0	O5—C76—C77	118.8 (5)
C3—C4—H4	119.9	O6—C76—O5	123.0 (5)
C3—C4—C6	120.2 (14)	O6—C76—C77	118.1 (5)
C6—C4—H4	119.9	C78—C77—C76	121.7 (4)
C6—C5—H5	120.2	C78—C77—C82	117.5 (5)
C6—C5—C7	119.6 (16)	C82—C77—C76	120.8 (5)
C7—C5—H5	120.2	O7—C78—C77	120.4 (4)
C4—C6—H6	119.8	O7—C78—C79	117.4 (4)
C5—C6—C4	120.5 (16)	C79—C78—C77	122.2 (5)
C5—C6—H6	119.8	C78—C79—H79	121.0
C2—C7—C5	122.4 (17)	C78—C79—C80	118.0 (5)
C2—C7—H7	118.8	C80—C79—H79	121.0
C5—C7—H7	118.8	C79—C80—H80	119.1
C3A—C2A—C1	116 (3)	C81—C80—C79	121.8 (5)
C3A—C2A—C7A	125 (4)	C81—C80—H80	119.1
C7A—C2A—C1	117 (4)	C80—C81—H81	120.3
C2A—C3A—H3A	121.1	C80—C81—C82	119.5 (5)
C2A—C3A—C4A	118 (3)	C82—C81—H81	120.3
C4A—C3A—H3A	121.1	O8—C82—C77	121.0 (5)
C3A—C4A—H4A	120.4	O8—C82—C81	118.1 (5)
C3A—C4A—C5A	119 (3)	C81—C82—C77	120.9 (5)
C5A—C4A—H4A	120.4	C85—O11—H11	110 (5)
C4A—C5A—H5A	120.6	C89—O12—H12	109 (5)
C6A—C5A—C4A	119 (2)	O9—C83—C84	117.0 (5)
C6A—C5A—H5A	120.6	O10—C83—O9	121.9 (5)
C5A—C6A—H6A	119.1	O10—C83—C84	121.1 (5)
C7A—C6A—C5A	122 (2)	C85—C84—C83	122.4 (5)
C7A—C6A—H6A	119.1	C85—C84—C89	117.4 (5)
C2A—C7A—H7A	121.8	C89—C84—C83	120.3 (5)
C6A—C7A—C2A	116 (3)	O11—C85—C84	120.7 (5)
C6A—C7A—H7A	121.8	O11—C85—C86	118.1 (5)
C45—S3—C44	92.2 (2)	C86—C85—C84	121.2 (5)
C61—S4—C62	92.3 (3)	C85—C86—H86	120.2
C49—N3—C50	121.1 (4)	C85—C86—C87	119.6 (5)
C49—N3—H3B	124 (5)	C87—C86—H86	120.2
C50—N3—H3B	114 (5)	C86—C87—H87	119.6
C66—N4—H4B	121 (5)	C88—C87—C86	120.9 (5)
C67—N4—C66	121.1 (5)	C88—C87—H87	119.6
C67—N4—H4B	118 (5)	C87—C88—H88	120.0
C36—C35—C42	115.4 (4)	C87—C88—C89	120.1 (5)
C52—C35—C36	126.2 (5)	C89—C88—H88	120.0
C52—C35—C42	118.4 (5)	O12—C89—C84	120.3 (5)
C37—C36—C35	120.0 (5)	O12—C89—C88	118.8 (5)
C37—C36—C41	116.5 (6)	C88—C89—C84	120.9 (5)
C41—C36—C35	123.2 (5)	C92—O15—H15A	111 (10)
C36—C37—H37	119.0	C96—O16—H16A	99 (10)
C38—C37—C36	121.9 (6)	O13—C90—C91	117.8 (12)
C38—C37—H37	119.0	O14—C90—O13	119.1 (16)
C37—C38—H38	119.6	O14—C90—C91	123.1 (13)
C39—C38—C37	120.9 (7)	C92—C91—C90	122.0 (13)
C39—C38—H38	119.6	C92—C91—C96	118.7 (15)
C38—C39—H39	120.6	C96—C91—C90	119.2 (12)
C40—C39—C38	118.8 (7)	O15—C92—C91	121.1 (15)
C40—C39—H39	120.6	O15—C92—C93	117.1 (14)
C39—C40—H40	119.4	C91—C92—C93	121.4 (13)
C39—C40—C41	121.3 (7)	C92—C93—H93	121.5
C41—C40—H40	119.4	C94—C93—C92	116.9 (12)
C36—C41—H41	119.7	C94—C93—H93	121.5
C40—C41—C36	120.6 (7)	C93—C94—H94	118.4
C40—C41—H41	119.7	C95—C94—C93	123.2 (14)
C43—C42—C35	125.4 (4)	C95—C94—H94	118.4
C45—C42—C35	122.3 (4)	C94—C95—H95	119.8
C45—C42—C43	112.2 (4)	C94—C95—C96	120.4 (14)
C42—C43—H43	123.0	C96—C95—H95	119.8
C44—C43—C42	114.1 (4)	O16—C96—C91	118.7 (16)
C44—C43—H43	123.0	O16—C96—C95	121.8 (18)
C43—C44—S3	110.0 (3)	C95—C96—C91	119.2 (15)
S1—C10—C13—C14	176.2 (5)	C42—C35—C52—C59	−13.4 (7)
S1—C10—C13—C17	−5.0 (7)	C42—C43—C44—S3	0.2 (6)
S2—C27—C30—C31	163.6 (4)	C42—C43—C44—C47	−175.8 (5)
S2—C27—C30—C34	−16.5 (6)	C43—C42—C45—S3	−0.9 (6)
N1—C16—C17—C13	2.0 (9)	C43—C42—C45—C46	−179.2 (5)
N2—C33—C34—C30	1.2 (7)	C43—C44—C47—C48	1.0 (9)
C1—C8—C9—C10	−178.2 (5)	C43—C44—C47—C51	179.5 (6)
C1—C8—C11—S1	178.3 (4)	C44—S3—C45—C42	0.8 (4)
C1—C8—C11—C12	−0.1 (9)	C44—S3—C45—C46	179.3 (5)
C1—C18—C19—C20	−133.6 (6)	C44—C47—C48—C49	179.0 (5)
C1—C18—C19—C24	46.7 (7)	C44—C47—C51—C50	−178.9 (6)
C1—C18—C25—C26	−115.3 (6)	C45—S3—C44—C43	−0.6 (4)
C1—C18—C25—C28	63.1 (7)	C45—S3—C44—C47	175.9 (4)
C1—C2—C3—C4	−179 (3)	C45—C42—C43—C44	0.5 (7)
C1—C2—C7—C5	179 (2)	C47—C48—C49—N3	−0.9 (9)
C1—C2A—C3A—C4A	−174 (4)	C48—C47—C51—C50	−0.4 (9)
C1—C2A—C7A—C6A	170 (4)	C49—N3—C50—C51	−1.1 (10)
C8—C1—C18—C19	−173.2 (5)	C50—N3—C49—C48	1.2 (9)
C8—C1—C18—C25	8.4 (8)	C51—C47—C48—C49	0.5 (8)
C8—C1—C2—C3	49 (3)	C52—C35—C36—C37	165.0 (5)
C8—C1—C2—C7	−134 (3)	C52—C35—C36—C41	−22.3 (8)
C8—C1—C2A—C3A	48 (6)	C52—C35—C42—C43	113.1 (6)
C8—C1—C2A—C7A	−118 (4)	C52—C35—C42—C45	−65.0 (7)
C8—C9—C10—S1	−0.7 (6)	C52—C53—C54—C55	−179.7 (7)
C8—C9—C10—C13	177.7 (5)	C52—C53—C58—C57	−178.1 (8)
C9—C8—C11—S1	−1.2 (6)	C52—C59—C60—C61	175.7 (4)
C9—C8—C11—C12	−179.6 (5)	C52—C59—C62—S4	−175.9 (4)
C9—C10—C13—C14	−2.1 (9)	C52—C59—C62—C63	4.1 (9)
C9—C10—C13—C17	176.8 (5)	C53—C52—C59—C60	130.7 (5)
C10—S1—C11—C8	0.7 (4)	C53—C52—C59—C62	−50.9 (7)
C10—S1—C11—C12	179.2 (5)	C53—C54—C55—C56	−3.6 (12)
C10—C13—C14—C15	−179.2 (6)	C54—C53—C58—C57	−0.9 (12)
C10—C13—C17—C16	178.5 (5)	C54—C55—C56—C57	1.7 (14)
C11—S1—C10—C9	0.1 (4)	C55—C56—C57—C58	0.4 (16)
C11—S1—C10—C13	−178.4 (5)	C56—C57—C58—C53	−0.9 (15)
C11—C8—C9—C10	1.3 (6)	C58—C53—C54—C55	3.1 (11)
C13—C14—C15—N1	−0.5 (11)	C59—C52—C53—C54	−55.0 (8)
C14—C13—C17—C16	−2.6 (8)	C59—C52—C53—C58	122.1 (7)
C15—N1—C16—C17	−0.4 (10)	C59—C60—C61—S4	1.9 (6)
C16—N1—C15—C14	−0.4 (10)	C59—C60—C61—C64	−177.2 (5)
C17—C13—C14—C15	2.0 (10)	C60—C59—C62—S4	2.6 (5)
C18—C1—C8—C9	50.2 (7)	C60—C59—C62—C63	−177.4 (5)
C18—C1—C8—C11	−129.2 (6)	C60—C61—C64—C65	−3.8 (8)
C18—C1—C2—C3	−129 (2)	C60—C61—C64—C68	174.3 (5)
C18—C1—C2—C7	48 (4)	C61—S4—C62—C59	−1.4 (4)
C18—C1—C2A—C3A	−138 (4)	C61—S4—C62—C63	178.6 (5)
C18—C1—C2A—C7A	56 (6)	C61—C64—C65—C66	176.9 (5)
C18—C19—C20—C21	178.9 (5)	C61—C64—C68—C67	−177.1 (5)
C18—C19—C24—C23	−179.7 (4)	C62—S4—C61—C60	−0.2 (4)
C18—C25—C26—C27	175.9 (4)	C62—S4—C61—C64	178.9 (4)
C18—C25—C28—S2	−177.0 (4)	C62—C59—C60—C61	−3.0 (6)
C18—C25—C28—C29	3.4 (8)	C64—C65—C66—N4	0.6 (9)
C19—C18—C25—C26	66.2 (6)	C65—C64—C68—C67	1.1 (7)
C19—C18—C25—C28	−115.4 (5)	C66—N4—C67—C68	−0.9 (8)
C19—C20—C21—C22	1.6 (8)	C67—N4—C66—C65	0.5 (9)
C20—C19—C24—C23	0.6 (7)	C68—C64—C65—C66	−1.4 (8)
C20—C21—C22—C23	−1.1 (8)	O1—C69—C70—C71	−1.6 (7)
C21—C22—C23—C24	0.3 (8)	O1—C69—C70—C75	177.6 (5)
C22—C23—C24—C19	0.0 (8)	O2—C69—C70—C71	177.9 (5)
C24—C19—C20—C21	−1.4 (8)	O2—C69—C70—C75	−2.9 (7)
C25—C18—C19—C20	45.0 (6)	O3—C71—C72—C73	178.9 (5)
C25—C18—C19—C24	−134.7 (5)	C69—C70—C71—O3	1.4 (7)
C25—C26—C27—S2	2.4 (5)	C69—C70—C71—C72	−177.8 (5)
C25—C26—C27—C30	−175.3 (5)	C69—C70—C75—O4	−1.6 (8)
C26—C25—C28—S2	1.5 (5)	C69—C70—C75—C74	178.4 (5)
C26—C25—C28—C29	−178.0 (5)	C70—C71—C72—C73	−2.0 (8)
C26—C27—C30—C31	−18.9 (8)	C71—C70—C75—O4	177.6 (5)
C26—C27—C30—C34	160.9 (5)	C71—C70—C75—C74	−2.4 (8)
C27—S2—C28—C25	−0.2 (4)	C71—C72—C73—C74	0.1 (9)
C27—S2—C28—C29	179.4 (4)	C72—C73—C74—C75	0.5 (10)
C27—C30—C31—C32	178.4 (4)	C73—C74—C75—O4	−179.3 (6)
C27—C30—C34—C33	−179.6 (4)	C73—C74—C75—C70	0.7 (10)
C28—S2—C27—C26	−1.3 (4)	C75—C70—C71—O3	−177.8 (5)
C28—S2—C27—C30	176.7 (4)	C75—C70—C71—C72	3.1 (8)
C28—C25—C26—C27	−2.6 (6)	O5—C76—C77—C78	9.4 (8)
C30—C31—C32—N2	1.4 (7)	O5—C76—C77—C82	−172.2 (5)
C31—C30—C34—C33	0.3 (7)	O6—C76—C77—C78	−169.8 (5)
C32—N2—C33—C34	−1.4 (7)	O6—C76—C77—C82	8.6 (8)
C33—N2—C32—C31	0.1 (7)	O7—C78—C79—C80	−177.8 (4)
C34—C30—C31—C32	−1.5 (7)	C76—C77—C78—O7	−3.0 (8)
C2—C1—C8—C9	−128.4 (15)	C76—C77—C78—C79	176.5 (5)
C2—C1—C8—C11	52.2 (16)	C76—C77—C82—O8	2.4 (8)
C2—C1—C18—C19	5.2 (19)	C76—C77—C82—C81	−177.7 (5)
C2—C1—C18—C25	−173.3 (17)	C77—C78—C79—C80	2.6 (8)
C2—C3—C4—C6	−2 (3)	C78—C77—C82—O8	−179.1 (5)
C3—C2—C7—C5	−4 (4)	C78—C77—C82—C81	0.8 (8)
C3—C4—C6—C5	0 (3)	C78—C79—C80—C81	−2.2 (8)
C6—C5—C7—C2	2 (3)	C79—C80—C81—C82	1.2 (8)
C7—C2—C3—C4	4 (4)	C80—C81—C82—O8	179.5 (5)
C7—C5—C6—C4	0 (3)	C80—C81—C82—C77	−0.5 (8)
C2A—C1—C8—C9	−136 (3)	C82—C77—C78—O7	178.5 (4)
C2A—C1—C8—C11	45 (3)	C82—C77—C78—C79	−2.0 (8)
C2A—C1—C18—C19	13 (3)	O9—C83—C84—C85	−2.5 (8)
C2A—C1—C18—C25	−166 (3)	O9—C83—C84—C89	177.9 (5)
C2A—C3A—C4A—C5A	3 (6)	O10—C83—C84—C85	177.5 (5)
C3A—C2A—C7A—C6A	6 (8)	O10—C83—C84—C89	−2.2 (8)
C3A—C4A—C5A—C6A	6 (5)	O11—C85—C86—C87	−179.9 (5)
C4A—C5A—C6A—C7A	−11 (4)	C83—C84—C85—O11	0.7 (8)
C5A—C6A—C7A—C2A	5 (5)	C83—C84—C85—C86	−178.6 (5)
C7A—C2A—C3A—C4A	−9 (8)	C83—C84—C89—O12	−0.6 (7)
S3—C44—C47—C48	−174.6 (4)	C83—C84—C89—C88	179.1 (5)
S3—C44—C47—C51	3.9 (7)	C84—C85—C86—C87	−0.6 (8)
S4—C61—C64—C65	177.2 (4)	C85—C84—C89—O12	179.7 (5)
S4—C61—C64—C68	−4.7 (7)	C85—C84—C89—C88	−0.6 (7)
N3—C50—C51—C47	0.7 (11)	C85—C86—C87—C88	−0.3 (8)
N4—C67—C68—C64	0.0 (8)	C86—C87—C88—C89	0.7 (8)
C35—C36—C37—C38	172.4 (5)	C87—C88—C89—O12	179.4 (5)
C35—C36—C41—C40	−173.2 (6)	C87—C88—C89—C84	−0.3 (8)
C35—C42—C43—C44	−177.8 (5)	C89—C84—C85—O11	−179.7 (5)
C35—C42—C45—S3	177.4 (4)	C89—C84—C85—C86	1.0 (8)
C35—C42—C45—C46	−0.8 (9)	O13—C90—C91—C92	1.3 (16)
C35—C52—C53—C54	123.8 (7)	O13—C90—C91—C96	−178.5 (16)
C35—C52—C53—C58	−59.1 (9)	O14—C90—C91—C92	−178.4 (16)
C35—C52—C59—C60	−48.2 (7)	O14—C90—C91—C96	1.8 (17)
C35—C52—C59—C62	130.2 (6)	O15—C92—C93—C94	−177.1 (12)
C36—C35—C42—C43	−66.3 (7)	C90—C91—C92—O15	−4 (2)
C36—C35—C42—C45	115.6 (6)	C90—C91—C92—C93	−176.3 (13)
C36—C35—C52—C53	−12.9 (8)	C90—C91—C96—O16	−6 (2)
C36—C35—C52—C59	165.9 (5)	C90—C91—C96—C95	179.7 (13)
C36—C37—C38—C39	1.1 (10)	C91—C92—C93—C94	−4 (2)
C37—C36—C41—C40	−0.2 (9)	C92—C91—C96—O16	174.2 (14)
C37—C38—C39—C40	−0.2 (10)	C92—C91—C96—C95	0 (2)
C38—C39—C40—C41	−0.8 (11)	C92—C93—C94—C95	1 (2)
C39—C40—C41—C36	1.0 (11)	C93—C94—C95—C96	2 (2)
C41—C36—C37—C38	−0.8 (9)	C94—C95—C96—O16	−176.7 (14)
C42—C35—C36—C37	−15.8 (7)	C94—C95—C96—C91	−3 (2)
C42—C35—C36—C41	157.0 (5)	C96—C91—C92—O15	176.1 (14)
C42—C35—C52—C53	167.8 (5)	C96—C91—C92—C93	3 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O15—H15A···O13	0.84 (2)	1.86 (11)	2.516 (18)	133 (13)
O16—H16A···O14	0.84 (2)	1.68 (5)	2.499 (19)	162 (14)
N1—H1···N1^i	0.88 (2)	1.76 (3)	2.641 (11)	174 (19)
N2—H2···O1^i	0.89 (2)	1.79 (2)	2.669 (5)	172 (7)
N3—H3B···O5^i	0.88 (2)	1.88 (2)	2.766 (5)	175 (7)
N4—H4B···O9^ii	0.90 (2)	1.71 (3)	2.602 (6)	170 (8)
O3—H3C···O1	0.84 (2)	1.84 (5)	2.561 (5)	142 (7)
O4—H4C···O2	0.84 (2)	1.86 (6)	2.524 (6)	135 (8)
O7—H7B···O5	0.85 (2)	1.75 (3)	2.553 (5)	158 (8)
O8—H8···O6	0.84 (2)	1.72 (3)	2.531 (5)	160 (8)
O11—H11···O9	0.85 (2)	1.77 (5)	2.515 (6)	146 (8)
O12—H12···O10	0.85 (2)	1.77 (4)	2.544 (6)	149 (8)

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

(dte-5)

Crystal data

C34H28N2S2·C10H5O8·C5H2O4	F(000) = 1884
Mr = 907.91	Dx = 1.336 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 9.6987 (2) Å	Cell parameters from 6590 reflections
b = 20.7245 (5) Å	θ = 2.4–23.8°
c = 22.9341 (6) Å	µ = 0.18 mm^−1
β = 101.680 (1)°	T = 90 K
V = 4514.32 (19) Å^3	Prism, green
Z = 4	0.12 × 0.06 × 0.04 mm

Data collection

Bruker APEX-II CCD diffractometer	6215 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.079
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1841 before and 0.0535 after correction. The Ratio of minimum to maximum transmission is 0.9548. The λ/2 correction factor is Not present.	θmax = 26.4°, θmin = 1.3°
Tmin = 0.712, Tmax = 0.745	h = −10→12
57175 measured reflections	k = −25→25
9238 independent reflections	l = −28→28

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.052	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.118	w = 1/[σ^2(Fo^2) + (0.0438P)^2 + 2.8563P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max < 0.001
9238 reflections	Δρmax = 0.46 e Å^−3
631 parameters	Δρmin = −0.40 e Å^−3
5 restraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
S1	−0.14749 (8)	0.28773 (3)	0.28157 (3)	0.03515 (19)
S2	0.40518 (9)	0.32119 (3)	0.27207 (3)	0.03811 (19)
N1	0.1231 (2)	0.13683 (10)	0.45741 (10)	0.0223 (5)
N2	0.8210 (2)	0.28595 (11)	0.46054 (11)	0.0347 (6)
C1	0.0398 (3)	0.46154 (13)	0.29057 (11)	0.0294 (6)
C2	−0.0724 (3)	0.51135 (14)	0.27680 (12)	0.0338 (7)
C3	−0.1743 (3)	0.51771 (17)	0.31114 (15)	0.0539 (10)
H3	−0.168259	0.492108	0.345924	0.065*
C4	−0.2845 (4)	0.5609 (2)	0.29533 (19)	0.0824 (15)
H4	−0.353996	0.564962	0.318961	0.099*
C5	−0.2921 (4)	0.5982 (2)	0.24460 (18)	0.0771 (14)
H5	−0.367989	0.627548	0.233184	0.093*
C6	−0.1912 (3)	0.59310 (16)	0.21069 (15)	0.0487 (9)
H6	−0.197097	0.619075	0.176146	0.058*
C7	−0.0810 (3)	0.55025 (13)	0.22674 (12)	0.0339 (7)
H7	−0.010575	0.547308	0.203452	0.041*
C8	−0.0093 (3)	0.39422 (13)	0.29653 (12)	0.0313 (6)
C9	0.0622 (3)	0.35015 (12)	0.33978 (11)	0.0244 (6)
H9	0.144877	0.361404	0.367861	0.029*
C10	0.0022 (2)	0.29007 (12)	0.33766 (11)	0.0227 (5)
C11	−0.1273 (3)	0.36677 (14)	0.26204 (12)	0.0375 (7)
C12	−0.2322 (4)	0.39429 (17)	0.21049 (14)	0.0586 (11)
H12A	−0.285793	0.359079	0.187995	0.088*
H12B	−0.182181	0.418385	0.184381	0.088*
H12C	−0.296719	0.423286	0.225561	0.088*
C13	0.0463 (2)	0.23530 (11)	0.37674 (11)	0.0203 (5)
C14	0.1695 (2)	0.23865 (12)	0.42021 (12)	0.0257 (6)
H14	0.228697	0.275432	0.422169	0.031*
C15	0.2057 (2)	0.18948 (12)	0.45998 (12)	0.0264 (6)
H15	0.289450	0.192398	0.489611	0.032*
C16	0.0069 (2)	0.13015 (12)	0.41458 (11)	0.0226 (6)
H16	−0.047981	0.091949	0.412604	0.027*
C17	−0.0326 (3)	0.17850 (12)	0.37371 (11)	0.0227 (5)
H17	−0.114005	0.173317	0.343149	0.027*
C18	0.1781 (3)	0.47647 (12)	0.29621 (11)	0.0246 (6)
C19	0.2292 (2)	0.54439 (12)	0.30492 (11)	0.0235 (6)
C20	0.3195 (3)	0.57024 (12)	0.27074 (12)	0.0267 (6)
H20	0.350435	0.544255	0.241760	0.032*
C21	0.3641 (3)	0.63368 (13)	0.27893 (13)	0.0338 (7)
H21	0.422774	0.651445	0.254500	0.041*
C22	0.3240 (3)	0.67132 (13)	0.32231 (13)	0.0359 (7)
H22	0.356879	0.714473	0.328329	0.043*
C23	0.2366 (3)	0.64622 (14)	0.35670 (13)	0.0362 (7)
H23	0.209044	0.671981	0.386651	0.043*
C24	0.1884 (3)	0.58343 (13)	0.34779 (12)	0.0305 (6)
H24	0.126525	0.566719	0.371320	0.037*
C25	0.2857 (3)	0.42554 (12)	0.29630 (11)	0.0269 (6)
C26	0.4077 (3)	0.41702 (12)	0.34235 (12)	0.0257 (6)
H26	0.435689	0.446931	0.373914	0.031*
C27	0.4804 (3)	0.36154 (12)	0.33657 (12)	0.0268 (6)
C28	0.2741 (3)	0.37826 (13)	0.25334 (12)	0.0331 (7)
C29	0.1682 (4)	0.37222 (16)	0.19656 (13)	0.0495 (9)
H29A	0.214791	0.357191	0.164932	0.074*
H29B	0.124643	0.414341	0.185643	0.074*
H29C	0.095499	0.341146	0.201817	0.074*
C30	0.6010 (3)	0.33471 (12)	0.37813 (12)	0.0278 (6)
C31	0.7110 (3)	0.37435 (12)	0.40597 (13)	0.0313 (7)
H31	0.709933	0.419035	0.396651	0.038*
C32	0.8206 (3)	0.34897 (13)	0.44674 (13)	0.0342 (7)
H32	0.896227	0.375891	0.465211	0.041*
C33	0.7178 (3)	0.24573 (13)	0.43437 (13)	0.0326 (7)
H33	0.721274	0.201370	0.445009	0.039*
C34	0.6086 (3)	0.26863 (12)	0.39270 (13)	0.0292 (6)
H34	0.537375	0.239972	0.373384	0.035*
O1	0.15288 (15)	0.44436 (7)	0.05522 (7)	0.0184 (4)
O2	0.21095 (15)	0.51778 (7)	0.12654 (7)	0.0181 (4)
O3	0.50248 (16)	0.28625 (8)	0.04513 (8)	0.0259 (4)
O4	0.73232 (16)	0.30715 (8)	0.07405 (8)	0.0268 (4)
O5	0.90758 (15)	0.45893 (8)	0.08324 (8)	0.0234 (4)
O6	0.81109 (16)	0.40799 (8)	−0.00158 (8)	0.0224 (4)
O7	0.38082 (16)	0.60843 (7)	0.13183 (7)	0.0190 (4)
O8	0.55012 (16)	0.63336 (7)	0.08472 (8)	0.0238 (4)
C35	0.3937 (2)	0.47203 (10)	0.08302 (10)	0.0132 (5)
C36	0.4346 (2)	0.40920 (11)	0.07359 (10)	0.0149 (5)
H36	0.368379	0.375342	0.073080	0.018*
C37	0.5685 (2)	0.39396 (10)	0.06489 (10)	0.0132 (5)
C38	0.6634 (2)	0.44423 (10)	0.06299 (10)	0.0136 (5)
C39	0.6253 (2)	0.50668 (10)	0.07430 (10)	0.0133 (5)
H39	0.691680	0.540377	0.074305	0.016*
C40	0.4927 (2)	0.52210 (10)	0.08573 (10)	0.0138 (5)
C41	0.2416 (2)	0.47977 (10)	0.08863 (10)	0.0143 (5)
C42	0.6097 (2)	0.32426 (11)	0.06106 (10)	0.0181 (5)
C43	0.8022 (2)	0.43356 (10)	0.04492 (10)	0.0139 (5)
C44	0.4741 (2)	0.59280 (11)	0.09972 (10)	0.0160 (5)
O9	0.45208 (18)	0.67173 (8)	0.47900 (8)	0.0289 (4)
C45	0.5525 (3)	0.63535 (12)	0.47802 (14)	0.0323 (7)
C46	0.5325 (2)	0.56472 (11)	0.48966 (11)	0.0169 (5)
C47	0.3945 (2)	0.54433 (11)	0.48699 (10)	0.0161 (5)
H47	0.321071	0.575283	0.477791	0.019*
C48	0.3590 (2)	0.48103 (10)	0.49711 (10)	0.0160 (5)
C49	0.2032 (2)	0.46755 (12)	0.49153 (11)	0.0223 (6)
O10	0.6569 (9)	0.6481 (4)	0.4515 (5)	0.092 (4)	0.517 (6)
H10	0.728844	0.628059	0.468870	0.111*	0.517 (6)
O11	0.1491 (3)	0.49767 (18)	0.5307 (2)	0.0320 (15)	0.517 (6)
O12	0.1480 (7)	0.4251 (4)	0.4603 (4)	0.077 (3)	0.517 (6)
O10A	0.6684 (7)	0.6620 (4)	0.4854 (4)	0.050 (2)	0.483 (6)
H1	0.143 (3)	0.1077 (13)	0.4871 (11)	0.060*
H2	0.894 (3)	0.2701 (15)	0.4915 (12)	0.060*
H3A	0.524 (3)	0.2459 (10)	0.0390 (14)	0.060*
H5A	0.985 (2)	0.4531 (16)	0.0717 (14)	0.060*
H7A	0.326 (3)	0.5760 (12)	0.1344 (14)	0.060*
O11A	0.1230 (3)	0.51944 (16)	0.4805 (2)	0.0268 (15)	0.483 (6)
H11A	0.038373	0.508693	0.477692	0.032*	0.483 (6)
O12A	0.1465 (5)	0.4153 (2)	0.4920 (3)	0.0298 (15)	0.483 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.0413 (4)	0.0342 (4)	0.0249 (4)	−0.0183 (3)	−0.0053 (3)	0.0063 (3)
S2	0.0598 (5)	0.0218 (4)	0.0366 (4)	−0.0038 (3)	0.0190 (4)	−0.0062 (3)
N1	0.0177 (10)	0.0158 (11)	0.0360 (13)	0.0020 (8)	0.0115 (10)	0.0038 (9)
N2	0.0327 (13)	0.0291 (14)	0.0467 (16)	0.0077 (11)	0.0189 (11)	−0.0064 (12)
C1	0.0358 (15)	0.0289 (15)	0.0211 (14)	−0.0080 (12)	0.0003 (12)	0.0090 (12)
C2	0.0262 (14)	0.0385 (17)	0.0334 (16)	−0.0078 (12)	−0.0016 (12)	0.0155 (13)
C3	0.0358 (17)	0.072 (2)	0.057 (2)	0.0049 (16)	0.0161 (16)	0.0405 (19)
C4	0.043 (2)	0.123 (4)	0.091 (3)	0.029 (2)	0.036 (2)	0.068 (3)
C5	0.0360 (19)	0.107 (3)	0.093 (3)	0.029 (2)	0.024 (2)	0.066 (3)
C6	0.0257 (15)	0.066 (2)	0.053 (2)	0.0020 (15)	0.0043 (14)	0.0357 (18)
C7	0.0256 (14)	0.0378 (17)	0.0352 (16)	−0.0088 (12)	−0.0012 (12)	0.0149 (13)
C8	0.0329 (14)	0.0335 (16)	0.0248 (14)	−0.0120 (12)	−0.0004 (12)	0.0080 (12)
C9	0.0260 (13)	0.0264 (14)	0.0196 (13)	−0.0065 (11)	0.0017 (11)	0.0026 (11)
C10	0.0244 (13)	0.0242 (14)	0.0191 (13)	−0.0071 (11)	0.0037 (10)	0.0011 (11)
C11	0.0459 (17)	0.0363 (17)	0.0253 (15)	−0.0151 (14)	−0.0044 (13)	0.0152 (13)
C12	0.061 (2)	0.061 (2)	0.0391 (19)	−0.0274 (18)	−0.0242 (17)	0.0276 (17)
C13	0.0209 (12)	0.0206 (13)	0.0218 (13)	−0.0019 (10)	0.0097 (10)	−0.0014 (11)
C14	0.0193 (12)	0.0195 (13)	0.0389 (16)	−0.0055 (10)	0.0070 (11)	0.0032 (12)
C15	0.0157 (12)	0.0222 (14)	0.0413 (16)	−0.0012 (10)	0.0054 (11)	0.0051 (12)
C16	0.0204 (13)	0.0192 (13)	0.0318 (15)	−0.0025 (10)	0.0140 (11)	−0.0050 (11)
C17	0.0226 (12)	0.0222 (14)	0.0247 (13)	−0.0053 (10)	0.0081 (11)	−0.0037 (11)
C18	0.0330 (14)	0.0220 (14)	0.0180 (13)	−0.0056 (11)	0.0034 (11)	0.0049 (11)
C19	0.0222 (12)	0.0220 (14)	0.0228 (14)	0.0011 (10)	−0.0035 (11)	0.0035 (11)
C20	0.0272 (13)	0.0223 (14)	0.0298 (15)	−0.0014 (11)	0.0037 (12)	0.0012 (11)
C21	0.0297 (14)	0.0241 (15)	0.0458 (18)	−0.0036 (12)	0.0035 (13)	0.0056 (13)
C22	0.0392 (16)	0.0189 (14)	0.0424 (18)	0.0008 (12)	−0.0085 (14)	−0.0020 (13)
C23	0.0459 (17)	0.0288 (16)	0.0311 (16)	0.0055 (13)	0.0011 (14)	−0.0035 (13)
C24	0.0329 (15)	0.0303 (16)	0.0276 (15)	0.0028 (12)	0.0046 (12)	0.0036 (12)
C25	0.0381 (15)	0.0185 (14)	0.0264 (15)	−0.0077 (11)	0.0123 (12)	0.0037 (11)
C26	0.0335 (14)	0.0161 (13)	0.0308 (15)	−0.0054 (11)	0.0142 (12)	0.0002 (11)
C27	0.0359 (15)	0.0157 (13)	0.0329 (15)	−0.0068 (11)	0.0166 (12)	0.0003 (11)
C28	0.0517 (18)	0.0237 (15)	0.0267 (15)	−0.0076 (13)	0.0148 (13)	0.0009 (12)
C29	0.078 (2)	0.0433 (19)	0.0258 (16)	−0.0093 (17)	0.0067 (16)	−0.0002 (14)
C30	0.0322 (14)	0.0189 (13)	0.0395 (16)	−0.0007 (11)	0.0242 (13)	−0.0028 (12)
C31	0.0354 (15)	0.0170 (14)	0.0495 (18)	−0.0029 (12)	0.0274 (14)	−0.0035 (13)
C32	0.0304 (15)	0.0235 (15)	0.0547 (19)	−0.0036 (12)	0.0225 (14)	−0.0124 (14)
C33	0.0356 (15)	0.0182 (14)	0.0498 (18)	0.0004 (12)	0.0226 (14)	−0.0016 (13)
C34	0.0329 (15)	0.0162 (13)	0.0439 (17)	−0.0026 (11)	0.0206 (13)	−0.0046 (12)
O1	0.0083 (7)	0.0158 (9)	0.0315 (10)	−0.0015 (6)	0.0049 (7)	−0.0051 (7)
O2	0.0138 (8)	0.0151 (9)	0.0269 (9)	0.0012 (7)	0.0078 (7)	−0.0035 (7)
O3	0.0139 (8)	0.0087 (8)	0.0538 (12)	0.0008 (7)	0.0041 (8)	−0.0041 (8)
O4	0.0118 (8)	0.0164 (9)	0.0523 (12)	0.0046 (7)	0.0066 (8)	0.0033 (8)
O5	0.0079 (8)	0.0319 (10)	0.0310 (10)	−0.0019 (7)	0.0058 (7)	−0.0091 (8)
O6	0.0160 (8)	0.0237 (9)	0.0297 (10)	−0.0014 (7)	0.0097 (7)	−0.0061 (8)
O7	0.0157 (8)	0.0123 (8)	0.0310 (10)	0.0004 (6)	0.0092 (7)	−0.0048 (7)
O8	0.0226 (9)	0.0114 (9)	0.0399 (11)	−0.0025 (7)	0.0123 (8)	−0.0005 (8)
C35	0.0093 (10)	0.0124 (12)	0.0178 (12)	0.0005 (9)	0.0025 (9)	0.0015 (9)
C36	0.0122 (11)	0.0105 (12)	0.0220 (13)	−0.0025 (9)	0.0034 (10)	0.0013 (10)
C37	0.0104 (10)	0.0116 (11)	0.0172 (12)	0.0013 (9)	0.0016 (9)	0.0008 (9)
C38	0.0107 (10)	0.0133 (12)	0.0159 (12)	0.0004 (9)	0.0007 (9)	0.0002 (10)
C39	0.0101 (10)	0.0113 (11)	0.0180 (12)	−0.0030 (9)	0.0012 (9)	−0.0003 (9)
C40	0.0122 (10)	0.0110 (11)	0.0177 (12)	0.0017 (9)	0.0013 (9)	0.0007 (9)
C41	0.0118 (10)	0.0076 (11)	0.0239 (13)	0.0016 (9)	0.0042 (10)	0.0032 (10)
C42	0.0163 (12)	0.0139 (12)	0.0253 (13)	−0.0003 (10)	0.0070 (10)	0.0015 (10)
C43	0.0106 (11)	0.0087 (11)	0.0228 (13)	0.0002 (9)	0.0039 (10)	0.0019 (10)
C44	0.0118 (11)	0.0140 (12)	0.0213 (13)	0.0017 (9)	0.0014 (10)	0.0002 (10)
O9	0.0304 (10)	0.0128 (9)	0.0475 (12)	0.0068 (8)	0.0173 (9)	0.0034 (8)
C45	0.0226 (14)	0.0143 (13)	0.0575 (19)	−0.0016 (11)	0.0020 (13)	0.0064 (13)
C46	0.0156 (11)	0.0103 (11)	0.0272 (14)	0.0002 (9)	0.0102 (10)	−0.0004 (10)
C47	0.0132 (11)	0.0114 (12)	0.0246 (13)	0.0031 (9)	0.0060 (10)	−0.0020 (10)
C48	0.0122 (10)	0.0109 (12)	0.0266 (13)	−0.0009 (9)	0.0079 (10)	−0.0035 (10)
C49	0.0173 (12)	0.0208 (14)	0.0306 (15)	−0.0055 (11)	0.0091 (11)	−0.0069 (12)
O10	0.069 (5)	0.026 (4)	0.218 (11)	0.018 (3)	0.112 (7)	0.044 (5)
O11	0.0183 (18)	0.030 (2)	0.052 (3)	−0.0083 (15)	0.0172 (18)	−0.020 (2)
O12	0.040 (3)	0.106 (6)	0.096 (6)	−0.050 (3)	0.042 (4)	−0.080 (5)
O10A	0.011 (2)	0.018 (3)	0.117 (6)	−0.007 (2)	0.001 (3)	0.005 (3)
O11A	0.0072 (16)	0.012 (2)	0.063 (4)	−0.0017 (14)	0.0115 (18)	0.0024 (19)
O12A	0.010 (2)	0.007 (2)	0.072 (4)	−0.0014 (15)	0.009 (3)	0.007 (3)

Geometric parameters (Å, º)

S1—C10	1.735 (2)	C25—C28	1.378 (4)
S1—C11	1.720 (3)	C26—H26	0.9500
S2—C27	1.727 (3)	C26—C27	1.369 (3)
S2—C28	1.725 (3)	C27—C30	1.460 (4)
N1—C15	1.347 (3)	C28—C29	1.492 (4)
N1—C16	1.344 (3)	C29—H29A	0.9800
N1—H1	0.902 (18)	C29—H29B	0.9800
N2—C32	1.344 (3)	C29—H29C	0.9800
N2—C33	1.347 (3)	C30—C31	1.395 (4)
N2—H2	0.953 (18)	C30—C34	1.408 (3)
C1—C2	1.486 (4)	C31—H31	0.9500
C1—C8	1.489 (4)	C31—C32	1.371 (4)
C1—C18	1.357 (4)	C32—H32	0.9500
C2—C3	1.389 (4)	C33—H33	0.9500
C2—C7	1.391 (4)	C33—C34	1.360 (4)
C3—H3	0.9500	C34—H34	0.9500
C3—C4	1.386 (5)	O1—C41	1.265 (3)
C4—H4	0.9500	O2—C41	1.253 (3)
C4—C5	1.386 (5)	O3—C42	1.297 (3)
C5—H5	0.9500	O3—H3A	0.880 (18)
C5—C6	1.372 (5)	O4—C42	1.219 (3)
C6—H6	0.9500	O5—C43	1.315 (3)
C6—C7	1.381 (4)	O5—H5A	0.854 (18)
C7—H7	0.9500	O6—C43	1.209 (3)
C8—C9	1.421 (3)	O7—C44	1.317 (3)
C8—C11	1.376 (4)	O7—H7A	0.867 (18)
C9—H9	0.9500	O8—C44	1.213 (3)
C9—C10	1.371 (3)	C35—C36	1.391 (3)
C10—C13	1.456 (3)	C35—C40	1.407 (3)
C11—C12	1.507 (4)	C35—C41	1.516 (3)
C12—H12A	0.9800	C36—H36	0.9500
C12—H12B	0.9800	C36—C37	1.389 (3)
C12—H12C	0.9800	C37—C38	1.397 (3)
C13—C14	1.394 (3)	C37—C42	1.506 (3)
C13—C17	1.398 (3)	C38—C39	1.385 (3)
C14—H14	0.9500	C38—C43	1.503 (3)
C14—C15	1.365 (3)	C39—H39	0.9500
C15—H15	0.9500	C39—C40	1.400 (3)
C16—H16	0.9500	C40—C44	1.519 (3)
C16—C17	1.372 (3)	O9—C45	1.236 (3)
C17—H17	0.9500	C45—C46	1.507 (3)
C18—C19	1.492 (3)	C45—O10	1.310 (7)
C18—C25	1.484 (4)	C45—O10A	1.233 (7)
C19—C20	1.395 (4)	C46—C47	1.393 (3)
C19—C24	1.391 (4)	C46—C48^i	1.403 (3)
C20—H20	0.9500	C47—H47	0.9500
C20—C21	1.385 (4)	C47—C48	1.388 (3)
C21—H21	0.9500	C48—C49	1.517 (3)
C21—C22	1.380 (4)	C49—O11	1.289 (4)
C22—H22	0.9500	C49—O12	1.190 (6)
C22—C23	1.372 (4)	C49—O11A	1.321 (4)
C23—H23	0.9500	C49—O12A	1.215 (6)
C23—C24	1.384 (4)	O10—H10	0.8402
C24—H24	0.9500	O11A—H11A	0.8400
C25—C26	1.428 (4)
C11—S1—C10	92.52 (12)	C25—C26—H26	123.3
C28—S2—C27	92.51 (13)	C27—C26—C25	113.5 (2)
C15—N1—H1	118 (2)	C27—C26—H26	123.3
C16—N1—C15	121.2 (2)	C26—C27—S2	110.7 (2)
C16—N1—H1	120 (2)	C26—C27—C30	128.1 (2)
C32—N2—C33	122.1 (3)	C30—C27—S2	121.22 (19)
C32—N2—H2	118 (2)	C25—C28—S2	111.1 (2)
C33—N2—H2	119 (2)	C25—C28—C29	128.7 (3)
C2—C1—C8	115.9 (2)	C29—C28—S2	120.1 (2)
C18—C1—C2	121.9 (2)	C28—C29—H29A	109.5
C18—C1—C8	122.2 (2)	C28—C29—H29B	109.5
C3—C2—C1	121.3 (2)	C28—C29—H29C	109.5
C3—C2—C7	118.8 (3)	H29A—C29—H29B	109.5
C7—C2—C1	119.8 (3)	H29A—C29—H29C	109.5
C2—C3—H3	119.6	H29B—C29—H29C	109.5
C4—C3—C2	120.9 (3)	C31—C30—C27	120.8 (2)
C4—C3—H3	119.6	C31—C30—C34	117.7 (2)
C3—C4—H4	120.4	C34—C30—C27	121.5 (2)
C3—C4—C5	119.1 (3)	C30—C31—H31	119.9
C5—C4—H4	120.4	C32—C31—C30	120.1 (2)
C4—C5—H5	119.7	C32—C31—H31	119.9
C6—C5—C4	120.7 (3)	N2—C32—C31	119.9 (3)
C6—C5—H5	119.7	N2—C32—H32	120.1
C5—C6—H6	120.0	C31—C32—H32	120.1
C5—C6—C7	120.1 (3)	N2—C33—H33	120.0
C7—C6—H6	120.0	N2—C33—C34	120.0 (2)
C2—C7—H7	119.8	C34—C33—H33	120.0
C6—C7—C2	120.4 (3)	C30—C34—H34	119.9
C6—C7—H7	119.8	C33—C34—C30	120.2 (3)
C9—C8—C1	123.1 (2)	C33—C34—H34	119.9
C11—C8—C1	125.4 (2)	C42—O3—H3A	115 (2)
C11—C8—C9	111.5 (2)	C43—O5—H5A	110 (2)
C8—C9—H9	122.7	C44—O7—H7A	110 (2)
C10—C9—C8	114.5 (2)	C36—C35—C40	118.93 (19)
C10—C9—H9	122.7	C36—C35—C41	115.20 (18)
C9—C10—S1	109.72 (18)	C40—C35—C41	125.86 (19)
C9—C10—C13	128.1 (2)	C35—C36—H36	118.7
C13—C10—S1	122.15 (18)	C37—C36—C35	122.7 (2)
C8—C11—S1	111.7 (2)	C37—C36—H36	118.7
C8—C11—C12	130.2 (3)	C36—C37—C38	118.4 (2)
C12—C11—S1	118.1 (2)	C36—C37—C42	119.55 (19)
C11—C12—H12A	109.5	C38—C37—C42	121.95 (19)
C11—C12—H12B	109.5	C37—C38—C43	122.12 (19)
C11—C12—H12C	109.5	C39—C38—C37	119.25 (19)
H12A—C12—H12B	109.5	C39—C38—C43	118.49 (19)
H12A—C12—H12C	109.5	C38—C39—H39	118.7
H12B—C12—H12C	109.5	C38—C39—C40	122.6 (2)
C14—C13—C10	120.2 (2)	C40—C39—H39	118.7
C14—C13—C17	117.3 (2)	C35—C40—C44	127.71 (19)
C17—C13—C10	122.4 (2)	C39—C40—C35	117.89 (19)
C13—C14—H14	119.8	C39—C40—C44	114.39 (19)
C15—C14—C13	120.5 (2)	O1—C41—C35	116.21 (19)
C15—C14—H14	119.8	O2—C41—O1	123.90 (19)
N1—C15—C14	120.4 (2)	O2—C41—C35	119.82 (19)
N1—C15—H15	119.8	O3—C42—C37	113.07 (18)
C14—C15—H15	119.8	O4—C42—O3	125.4 (2)
N1—C16—H16	120.0	O4—C42—C37	121.5 (2)
N1—C16—C17	120.0 (2)	O5—C43—C38	112.03 (19)
C17—C16—H16	120.0	O6—C43—O5	125.5 (2)
C13—C17—H17	119.8	O6—C43—C38	122.35 (19)
C16—C17—C13	120.4 (2)	O7—C44—C40	118.68 (19)
C16—C17—H17	119.8	O8—C44—O7	120.9 (2)
C1—C18—C19	121.5 (2)	O8—C44—C40	120.2 (2)
C1—C18—C25	121.3 (2)	O9—C45—C46	117.3 (2)
C25—C18—C19	117.1 (2)	O9—C45—O10	124.9 (4)
C20—C19—C18	121.1 (2)	O10—C45—C46	114.7 (4)
C24—C19—C18	120.6 (2)	O10A—C45—O9	115.2 (4)
C24—C19—C20	118.3 (2)	O10A—C45—C46	123.8 (4)
C19—C20—H20	119.9	C47—C46—C45	116.3 (2)
C21—C20—C19	120.2 (3)	C47—C46—C48^i	118.4 (2)
C21—C20—H20	119.9	C48^i—C46—C45	125.2 (2)
C20—C21—H21	119.7	C46—C47—H47	118.4
C22—C21—C20	120.6 (3)	C48—C47—C46	123.2 (2)
C22—C21—H21	119.7	C48—C47—H47	118.4
C21—C22—H22	120.1	C46^i—C48—C49	125.8 (2)
C23—C22—C21	119.8 (3)	C47—C48—C46^i	118.34 (19)
C23—C22—H22	120.1	C47—C48—C49	115.89 (19)
C22—C23—H23	120.0	O11—C49—C48	113.0 (2)
C22—C23—C24	120.1 (3)	O12—C49—C48	120.4 (4)
C24—C23—H23	120.0	O12—C49—O11	125.5 (4)
C19—C24—H24	119.5	O11A—C49—C48	113.8 (2)
C23—C24—C19	121.0 (3)	O12A—C49—C48	127.5 (3)
C23—C24—H24	119.5	O12A—C49—O11A	118.5 (3)
C26—C25—C18	124.5 (2)	C45—O10—H10	108.9
C28—C25—C18	123.3 (2)	C49—O11A—H11A	109.1
C28—C25—C26	112.1 (2)
S1—C10—C13—C14	178.23 (19)	C25—C26—C27—C30	−173.7 (2)
S1—C10—C13—C17	−3.3 (3)	C26—C25—C28—S2	4.0 (3)
S2—C27—C30—C31	140.1 (2)	C26—C25—C28—C29	−175.7 (3)
S2—C27—C30—C34	−41.6 (3)	C26—C27—C30—C31	−43.2 (4)
N1—C16—C17—C13	−0.9 (4)	C26—C27—C30—C34	135.1 (3)
N2—C33—C34—C30	−1.9 (4)	C27—S2—C28—C25	−1.8 (2)
C1—C2—C3—C4	−175.0 (3)	C27—S2—C28—C29	177.9 (2)
C1—C2—C7—C6	174.7 (3)	C27—C30—C31—C32	177.3 (2)
C1—C8—C9—C10	−179.0 (3)	C27—C30—C34—C33	−175.8 (2)
C1—C8—C11—S1	179.0 (2)	C28—S2—C27—C26	−0.9 (2)
C1—C8—C11—C12	1.8 (6)	C28—S2—C27—C30	176.3 (2)
C1—C18—C19—C20	−131.6 (3)	C28—C25—C26—C27	−4.8 (3)
C1—C18—C19—C24	48.8 (3)	C30—C31—C32—N2	−1.0 (4)
C1—C18—C25—C26	−124.9 (3)	C31—C30—C34—C33	2.5 (4)
C1—C18—C25—C28	50.8 (4)	C32—N2—C33—C34	−0.2 (4)
C2—C1—C8—C9	−141.4 (3)	C33—N2—C32—C31	1.7 (4)
C2—C1—C8—C11	38.4 (4)	C34—C30—C31—C32	−1.1 (4)
C2—C1—C18—C19	16.4 (4)	C35—C36—C37—C38	−2.9 (3)
C2—C1—C18—C25	−166.0 (2)	C35—C36—C37—C42	173.9 (2)
C2—C3—C4—C5	−0.2 (7)	C35—C40—C44—O7	25.3 (3)
C3—C2—C7—C6	−1.8 (4)	C35—C40—C44—O8	−159.3 (2)
C3—C4—C5—C6	−0.8 (7)	C36—C35—C40—C39	4.7 (3)
C4—C5—C6—C7	0.4 (6)	C36—C35—C40—C44	−175.5 (2)
C5—C6—C7—C2	0.9 (5)	C36—C35—C41—O1	−37.4 (3)
C7—C2—C3—C4	1.4 (5)	C36—C35—C41—O2	139.9 (2)
C8—C1—C2—C3	52.6 (4)	C36—C37—C38—C39	4.9 (3)
C8—C1—C2—C7	−123.8 (3)	C36—C37—C38—C43	−170.8 (2)
C8—C1—C18—C19	−164.9 (2)	C36—C37—C42—O3	23.5 (3)
C8—C1—C18—C25	12.7 (4)	C36—C37—C42—O4	−154.1 (2)
C8—C9—C10—S1	−0.7 (3)	C37—C38—C39—C40	−2.2 (3)
C8—C9—C10—C13	−177.6 (2)	C37—C38—C43—O5	−130.1 (2)
C9—C8—C11—S1	−1.2 (3)	C37—C38—C43—O6	54.2 (3)
C9—C8—C11—C12	−178.4 (3)	C38—C37—C42—O3	−159.9 (2)
C9—C10—C13—C14	−5.2 (4)	C38—C37—C42—O4	22.5 (3)
C9—C10—C13—C17	173.2 (2)	C38—C39—C40—C35	−2.7 (3)
C10—S1—C11—C8	0.7 (2)	C38—C39—C40—C44	177.5 (2)
C10—S1—C11—C12	178.3 (3)	C39—C38—C43—O5	54.1 (3)
C10—C13—C14—C15	174.9 (2)	C39—C38—C43—O6	−121.6 (2)
C10—C13—C17—C16	−174.6 (2)	C39—C40—C44—O7	−154.8 (2)
C11—S1—C10—C9	0.0 (2)	C39—C40—C44—O8	20.5 (3)
C11—S1—C10—C13	177.1 (2)	C40—C35—C36—C37	−2.0 (3)
C11—C8—C9—C10	1.3 (4)	C40—C35—C41—O1	141.7 (2)
C13—C14—C15—N1	0.5 (4)	C40—C35—C41—O2	−41.0 (3)
C14—C13—C17—C16	3.9 (3)	C41—C35—C36—C37	177.1 (2)
C15—N1—C16—C17	−2.4 (3)	C41—C35—C40—C39	−174.4 (2)
C16—N1—C15—C14	2.6 (4)	C41—C35—C40—C44	5.5 (4)
C17—C13—C14—C15	−3.6 (4)	C42—C37—C38—C39	−171.8 (2)
C18—C1—C2—C3	−128.6 (3)	C42—C37—C38—C43	12.5 (3)
C18—C1—C2—C7	55.0 (4)	C43—C38—C39—C40	173.7 (2)
C18—C1—C8—C9	39.8 (4)	O9—C45—C46—C47	14.2 (4)
C18—C1—C8—C11	−140.4 (3)	O9—C45—C46—C48^i	−165.6 (2)
C18—C19—C20—C21	179.1 (2)	C45—C46—C47—C48	−179.5 (2)
C18—C19—C24—C23	179.2 (2)	C46—C47—C48—C46^i	−0.4 (4)
C18—C25—C26—C27	171.3 (2)	C46—C47—C48—C49	−179.3 (2)
C18—C25—C28—S2	−172.17 (19)	C46^i—C48—C49—O11	117.2 (3)
C18—C25—C28—C29	8.2 (4)	C46^i—C48—C49—O12	−51.2 (7)
C19—C18—C25—C26	52.8 (3)	C46^i—C48—C49—O11A	178.1 (3)
C19—C18—C25—C28	−131.5 (3)	C46^i—C48—C49—O12A	−7.4 (6)
C19—C20—C21—C22	2.3 (4)	C47—C48—C49—O11	−64.0 (4)
C20—C19—C24—C23	−0.4 (4)	C47—C48—C49—O12	127.6 (6)
C20—C21—C22—C23	−1.5 (4)	C47—C48—C49—O11A	−3.1 (4)
C21—C22—C23—C24	−0.2 (4)	C47—C48—C49—O12A	171.4 (5)
C22—C23—C24—C19	1.2 (4)	C48^i—C46—C47—C48	0.4 (4)
C24—C19—C20—C21	−1.3 (4)	O10—C45—C46—C47	−146.9 (6)
C25—C18—C19—C20	50.7 (3)	O10—C45—C46—C48^i	33.3 (7)
C25—C18—C19—C24	−128.9 (3)	O10A—C45—C46—C47	171.4 (5)
C25—C26—C27—S2	3.3 (3)	O10A—C45—C46—C48^i	−8.4 (6)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O1^ii	0.90 (2)	1.88 (2)	2.772 (3)	168 (3)
O3—H3A···O9^iii	0.88 (2)	1.62 (2)	2.496 (2)	173 (3)
O5—H5A···O1^iv	0.85 (2)	1.75 (2)	2.605 (2)	174 (3)
O7—H7A···O2	0.87 (2)	1.63 (2)	2.485 (2)	170 (3)
O11A—H11A···O11A^v	0.84	2.08	2.829 (7)	149

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

(dte-6)

Crystal data

C34H26N2S2·C8H6O4	Dx = 1.278 Mg m^−3
Mr = 692.81	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pna21	Cell parameters from 9888 reflections
a = 30.6739 (12) Å	θ = 2.2–28.7°
b = 9.6686 (4) Å	µ = 0.19 mm^−1
c = 24.2850 (9) Å	T = 90 K
V = 7202.3 (5) Å^3	Plate, colourless
Z = 8	0.2 × 0.16 × 0.02 mm
F(000) = 2896

Data collection

Bruker APEX-II CCD diffractometer	19739 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.057
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1275 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.9397. The λ/2 correction factor is Not present.	θmax = 30.5°, θmin = 1.3°
Tmin = 0.702, Tmax = 0.747	h = −43→43
162249 measured reflections	k = −13→13
21979 independent reflections	l = −34→34

Refinement

Refinement on F^2	Hydrogen site location: mixed
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.036	w = 1/[σ^2(Fo^2) + (0.0444P)^2 + 1.5553P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.088	(Δ/σ)max = 0.004
S = 1.03	Δρmax = 0.28 e Å^−3
21979 reflections	Δρmin = −0.21 e Å^−3
919 parameters	Absolute structure: Refined as an inversion twin.
5 restraints	Absolute structure parameter: 0.41 (4)
Primary atom site location: dual

Special details

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

Refinement. Refined as a 2-component inversion twin.

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

	x	y	z	Uiso*/Ueq
S1	0.83546 (2)	−0.12898 (6)	0.73324 (2)	0.01645 (11)
S2	0.88049 (2)	−0.09181 (6)	0.53158 (2)	0.01615 (10)
N1	0.89436 (7)	0.3992 (2)	0.70858 (9)	0.0205 (4)
N2	0.89620 (7)	0.4314 (2)	0.45988 (9)	0.0224 (4)
C1	0.74856 (7)	−0.2014 (2)	0.61275 (9)	0.0139 (4)
C2	0.70838 (7)	−0.2560 (2)	0.63986 (9)	0.0134 (4)
C3	0.69028 (8)	−0.1811 (2)	0.68334 (9)	0.0180 (4)
H3	0.701649	−0.092456	0.692265	0.022*
C4	0.65584 (8)	−0.2346 (3)	0.71369 (10)	0.0207 (5)
H4	0.643571	−0.182380	0.742992	0.025*
C5	0.63937 (7)	−0.3645 (2)	0.70111 (10)	0.0194 (4)
H5	0.616380	−0.402456	0.722521	0.023*
C6	0.65641 (7)	−0.4389 (2)	0.65740 (10)	0.0178 (4)
H6	0.644690	−0.527046	0.648506	0.021*
C7	0.69066 (7)	−0.3851 (2)	0.62638 (9)	0.0145 (4)
H7	0.701981	−0.435945	0.596115	0.017*
C8	0.78221 (7)	−0.1529 (2)	0.65244 (9)	0.0137 (4)
C9	0.79984 (7)	−0.0171 (2)	0.64983 (9)	0.0142 (4)
H9	0.791942	0.047802	0.622204	0.017*
C10	0.82905 (7)	0.0118 (2)	0.69044 (9)	0.0137 (4)
C11	0.79880 (7)	−0.2270 (2)	0.69593 (9)	0.0154 (4)
C12	0.79042 (8)	−0.3749 (2)	0.71163 (10)	0.0212 (5)
H12A	0.817034	−0.415130	0.727164	0.032*
H12B	0.781724	−0.427323	0.678895	0.032*
H12C	0.767029	−0.378610	0.739077	0.032*
C13	0.85187 (7)	0.1432 (2)	0.69785 (9)	0.0140 (4)
C14	0.85974 (7)	0.2282 (2)	0.65203 (10)	0.0166 (4)
H14	0.850597	0.200487	0.616324	0.020*
C15	0.88097 (8)	0.3527 (2)	0.65964 (11)	0.0195 (5)
H15	0.886368	0.408608	0.628200	0.023*
C16	0.88689 (8)	0.3180 (2)	0.75240 (10)	0.0213 (5)
H16	0.896327	0.349355	0.787513	0.026*
C17	0.86603 (8)	0.1904 (2)	0.74914 (9)	0.0193 (4)
H17	0.861507	0.136364	0.781298	0.023*
C18	0.75515 (7)	−0.1856 (2)	0.55781 (9)	0.0132 (4)
C19	0.72139 (7)	−0.2005 (2)	0.51420 (9)	0.0151 (4)
C20	0.73326 (8)	−0.2527 (2)	0.46235 (10)	0.0197 (4)
H20	0.762027	−0.286062	0.456599	0.024*
C21	0.70344 (9)	−0.2559 (3)	0.41944 (10)	0.0245 (5)
H21	0.711701	−0.292735	0.384706	0.029*
C22	0.66141 (9)	−0.2053 (3)	0.42723 (11)	0.0243 (5)
H22	0.641124	−0.205949	0.397670	0.029*
C23	0.64927 (8)	−0.1540 (3)	0.47821 (11)	0.0219 (5)
H23	0.620452	−0.120704	0.483632	0.026*
C24	0.67893 (7)	−0.1509 (2)	0.52159 (10)	0.0175 (4)
H24	0.670313	−0.114902	0.556330	0.021*
C25	0.79829 (7)	−0.1348 (2)	0.53866 (9)	0.0136 (4)
C26	0.80351 (7)	−0.0011 (2)	0.51391 (9)	0.0143 (4)
H26	0.779714	0.054448	0.502205	0.017*
C27	0.84620 (7)	0.0384 (2)	0.50882 (9)	0.0141 (4)
C28	0.83755 (7)	−0.1977 (2)	0.54898 (9)	0.0153 (4)
C29	0.84646 (8)	−0.3373 (2)	0.57329 (10)	0.0203 (5)
H29A	0.864657	−0.391021	0.547929	0.030*
H29B	0.818829	−0.385923	0.579357	0.030*
H29C	0.861704	−0.326412	0.608485	0.030*
C30	0.86357 (7)	0.1716 (2)	0.49092 (9)	0.0154 (4)
C31	0.83840 (8)	0.2637 (2)	0.46019 (10)	0.0194 (4)
H31	0.809651	0.239489	0.449300	0.023*
C32	0.85582 (8)	0.3913 (2)	0.44569 (11)	0.0223 (5)
H32	0.838335	0.453090	0.424756	0.027*
C33	0.92042 (8)	0.3429 (3)	0.48855 (11)	0.0214 (5)
H33	0.949182	0.369818	0.498359	0.026*
C34	0.90591 (8)	0.2136 (2)	0.50486 (10)	0.0186 (4)
H34	0.924466	0.153893	0.525276	0.022*
S3	0.56331 (2)	−0.62644 (5)	0.31552 (2)	0.01425 (10)
S4	0.52677 (2)	−0.58191 (5)	0.51548 (2)	0.01467 (10)
N3	0.50211 (7)	−0.1021 (2)	0.34052 (9)	0.0206 (4)
N4	0.51279 (7)	−0.0590 (2)	0.58866 (9)	0.0195 (4)
C35	0.65751 (7)	−0.6888 (2)	0.42825 (9)	0.0124 (4)
C36	0.69795 (7)	−0.7413 (2)	0.40124 (9)	0.0131 (4)
C37	0.71845 (8)	−0.6586 (2)	0.36153 (10)	0.0186 (4)
H37	0.707633	−0.568364	0.354164	0.022*
C38	0.75448 (8)	−0.7076 (3)	0.33286 (10)	0.0215 (5)
H38	0.768718	−0.649972	0.306776	0.026*
C39	0.76965 (7)	−0.8404 (3)	0.34225 (10)	0.0205 (5)
H39	0.793501	−0.875084	0.321471	0.025*
C40	0.75015 (7)	−0.9225 (2)	0.38183 (10)	0.0195 (4)
H40	0.760911	−1.013075	0.388597	0.023*
C41	0.71472 (7)	−0.8726 (2)	0.41182 (9)	0.0150 (4)
H41	0.701934	−0.928464	0.439651	0.018*
C42	0.62263 (7)	−0.6412 (2)	0.38994 (9)	0.0119 (4)
C43	0.60479 (7)	−0.5061 (2)	0.39284 (9)	0.0131 (4)
H43	0.614614	−0.438632	0.418425	0.016*
C44	0.57219 (7)	−0.4812 (2)	0.35561 (9)	0.0121 (4)
C45	0.60324 (7)	−0.7194 (2)	0.34919 (8)	0.0127 (4)
C46	0.61135 (8)	−0.8665 (2)	0.33321 (10)	0.0179 (4)
H46A	0.583534	−0.916143	0.331297	0.027*
H46B	0.630187	−0.910423	0.360710	0.027*
H46C	0.625639	−0.869350	0.297132	0.027*
C47	0.54704 (7)	−0.3538 (2)	0.34963 (9)	0.0132 (4)
C48	0.54585 (7)	−0.2589 (2)	0.39318 (10)	0.0154 (4)
H48	0.560452	−0.278515	0.426778	0.019*
C49	0.52323 (8)	−0.1363 (2)	0.38677 (10)	0.0183 (4)
H49	0.522635	−0.073131	0.416724	0.022*
C50	0.50267 (8)	−0.1932 (3)	0.29910 (10)	0.0217 (5)
H50	0.487755	−0.170412	0.266032	0.026*
C51	0.52412 (7)	−0.3199 (2)	0.30223 (9)	0.0186 (4)
H51	0.523071	−0.382631	0.272151	0.022*
C52	0.65133 (7)	−0.6757 (2)	0.48315 (9)	0.0136 (4)
C53	0.68559 (7)	−0.6962 (2)	0.52585 (9)	0.0156 (4)
C54	0.67439 (8)	−0.7577 (2)	0.57610 (10)	0.0209 (5)
H54	0.645722	−0.792429	0.581358	0.025*
C55	0.70475 (10)	−0.7684 (3)	0.61842 (11)	0.0274 (6)
H55	0.696937	−0.811501	0.652153	0.033*
C56	0.74651 (9)	−0.7159 (3)	0.61127 (11)	0.0285 (6)
H56	0.767015	−0.720697	0.640519	0.034*
C57	0.75827 (8)	−0.6566 (3)	0.56166 (12)	0.0268 (6)
H57	0.787052	−0.622512	0.556711	0.032*
C58	0.72815 (7)	−0.6466 (2)	0.51880 (11)	0.0206 (5)
H58	0.736508	−0.606115	0.484762	0.025*
C59	0.60868 (7)	−0.6238 (2)	0.50397 (8)	0.0124 (4)
C60	0.60408 (7)	−0.4899 (2)	0.52820 (9)	0.0132 (4)
H60	0.628196	−0.433435	0.538027	0.016*
C61	0.56173 (7)	−0.4509 (2)	0.53587 (9)	0.0133 (4)
H1	0.4224 (9)	−0.066 (2)	0.6974 (11)	0.016*
H5A	0.4139 (9)	−0.100 (2)	0.4414 (12)	0.016*
C62	0.56924 (7)	−0.6876 (2)	0.49598 (9)	0.0134 (4)
C63	0.55977 (8)	−0.8281 (2)	0.47279 (10)	0.0186 (4)
H63A	0.545232	−0.884639	0.500792	0.028*
H63B	0.587138	−0.872515	0.461836	0.028*
H63C	0.540738	−0.818864	0.440587	0.028*
C64	0.54454 (7)	−0.3176 (2)	0.55485 (9)	0.0130 (4)
C65	0.57048 (7)	−0.2262 (2)	0.58573 (9)	0.0162 (4)
H65	0.599385	−0.250978	0.595712	0.019*
C66	0.55344 (8)	−0.0998 (2)	0.60141 (10)	0.0196 (4)
H66	0.571315	−0.038800	0.622175	0.024*
C67	0.48805 (8)	−0.1469 (2)	0.55973 (10)	0.0194 (4)
H67	0.459129	−0.119665	0.550857	0.023*
C68	0.50226 (7)	−0.2752 (2)	0.54203 (9)	0.0165 (4)
H68	0.483476	−0.333644	0.521412	0.020*
O1	0.42684 (6)	−0.14814 (18)	0.68867 (8)	0.0245 (4)
O2	0.49097 (6)	−0.10773 (19)	0.72974 (8)	0.0298 (4)
O3	0.48516 (6)	−0.81129 (17)	0.61804 (8)	0.0217 (3)
O4	0.55357 (6)	−0.7784 (2)	0.64753 (10)	0.0318 (5)
C69	0.47882 (7)	−0.3264 (2)	0.68692 (9)	0.0142 (4)
C70	0.44885 (7)	−0.4129 (2)	0.66074 (9)	0.0163 (4)
H70	0.420261	−0.380456	0.653023	0.020*
C71	0.46080 (7)	−0.5464 (2)	0.64599 (9)	0.0158 (4)
H71	0.440283	−0.605235	0.628400	0.019*
C72	0.50264 (7)	−0.5942 (2)	0.65683 (9)	0.0148 (4)
C73	0.53254 (7)	−0.5075 (2)	0.68283 (10)	0.0184 (4)
H73	0.561228	−0.539541	0.690198	0.022*
C74	0.52056 (7)	−0.3745 (2)	0.69799 (10)	0.0174 (4)
H74	0.540979	−0.316113	0.716012	0.021*
C75	0.46670 (8)	−0.1825 (2)	0.70418 (9)	0.0170 (4)
C76	0.51661 (8)	−0.7369 (2)	0.64045 (10)	0.0177 (4)
O5	0.42313 (6)	−0.18035 (18)	0.43155 (8)	0.0252 (4)
O6	0.35541 (7)	−0.2063 (2)	0.39963 (12)	0.0519 (7)
O7	0.47593 (6)	−0.84965 (18)	0.35910 (8)	0.0227 (4)
H7A	0.4800 (15)	−0.928 (3)	0.3418 (18)	0.083 (15)*
H3A	0.4972 (16)	−0.887 (4)	0.610 (2)	0.099*
O8	0.41260 (7)	−0.8770 (2)	0.31555 (11)	0.0436 (6)
C77	0.40522 (8)	−0.3937 (2)	0.38991 (10)	0.0185 (4)
C78	0.44613 (7)	−0.4457 (2)	0.40265 (10)	0.0172 (4)
H78	0.466505	−0.389880	0.421986	0.021*
C79	0.45736 (7)	−0.5795 (2)	0.38718 (10)	0.0172 (4)
H79	0.485380	−0.614985	0.395988	0.021*
C80	0.42765 (8)	−0.6612 (2)	0.35886 (9)	0.0173 (4)
C81	0.38661 (8)	−0.6089 (3)	0.34627 (11)	0.0246 (5)
H81	0.366228	−0.664607	0.326904	0.029*
C82	0.37535 (8)	−0.4759 (3)	0.36186 (11)	0.0253 (5)
H82	0.347220	−0.440700	0.353391	0.030*
C83	0.39161 (8)	−0.2508 (3)	0.40720 (11)	0.0243 (5)
C84	0.43781 (8)	−0.8066 (2)	0.34184 (10)	0.0203 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
S1	0.0190 (2)	0.0150 (2)	0.0153 (2)	−0.00409 (19)	−0.0061 (2)	0.0040 (2)
S2	0.0129 (2)	0.0151 (2)	0.0205 (3)	−0.00070 (19)	0.00060 (19)	0.0034 (2)
N1	0.0195 (9)	0.0124 (9)	0.0296 (11)	−0.0014 (7)	−0.0045 (8)	−0.0011 (8)
N2	0.0239 (10)	0.0150 (9)	0.0284 (11)	−0.0026 (8)	0.0089 (8)	0.0000 (8)
C1	0.0141 (9)	0.0101 (9)	0.0175 (10)	−0.0016 (7)	−0.0015 (8)	0.0004 (8)
C2	0.0123 (9)	0.0135 (9)	0.0143 (9)	−0.0005 (7)	−0.0016 (7)	0.0021 (7)
C3	0.0205 (11)	0.0162 (10)	0.0174 (10)	−0.0041 (8)	−0.0011 (8)	−0.0014 (8)
C4	0.0195 (11)	0.0263 (12)	0.0163 (10)	0.0000 (9)	0.0025 (9)	−0.0034 (9)
C5	0.0142 (10)	0.0243 (11)	0.0198 (11)	−0.0063 (8)	0.0011 (8)	0.0027 (9)
C6	0.0156 (10)	0.0177 (10)	0.0202 (11)	−0.0046 (8)	−0.0024 (8)	0.0004 (9)
C7	0.0129 (9)	0.0145 (9)	0.0161 (10)	−0.0013 (7)	−0.0012 (7)	−0.0013 (8)
C8	0.0143 (9)	0.0133 (9)	0.0136 (9)	−0.0023 (7)	−0.0015 (7)	0.0006 (7)
C9	0.0151 (9)	0.0137 (9)	0.0138 (9)	−0.0016 (7)	−0.0025 (8)	0.0007 (7)
C10	0.0143 (9)	0.0105 (9)	0.0162 (10)	−0.0019 (7)	−0.0019 (8)	0.0015 (8)
C11	0.0161 (10)	0.0147 (10)	0.0153 (10)	−0.0033 (8)	−0.0029 (8)	0.0006 (8)
C12	0.0275 (12)	0.0152 (10)	0.0209 (11)	−0.0054 (9)	−0.0033 (9)	0.0052 (9)
C13	0.0134 (9)	0.0122 (9)	0.0164 (10)	−0.0004 (7)	−0.0013 (8)	0.0017 (8)
C14	0.0159 (10)	0.0151 (10)	0.0189 (10)	−0.0015 (8)	−0.0019 (8)	0.0005 (8)
C15	0.0189 (11)	0.0131 (10)	0.0265 (12)	0.0002 (8)	0.0017 (9)	0.0037 (9)
C16	0.0255 (12)	0.0152 (10)	0.0233 (11)	−0.0035 (9)	−0.0081 (9)	−0.0011 (8)
C17	0.0241 (11)	0.0159 (10)	0.0179 (10)	−0.0039 (9)	−0.0051 (9)	0.0007 (8)
C18	0.0130 (9)	0.0109 (9)	0.0157 (10)	−0.0013 (7)	−0.0013 (7)	0.0005 (7)
C19	0.0168 (10)	0.0125 (9)	0.0159 (9)	−0.0060 (7)	−0.0029 (8)	0.0035 (8)
C20	0.0217 (11)	0.0186 (10)	0.0189 (11)	−0.0055 (9)	−0.0012 (9)	−0.0009 (8)
C21	0.0350 (14)	0.0216 (12)	0.0168 (11)	−0.0118 (10)	−0.0051 (10)	−0.0007 (9)
C22	0.0281 (13)	0.0222 (11)	0.0227 (12)	−0.0133 (10)	−0.0117 (10)	0.0074 (9)
C23	0.0169 (10)	0.0203 (11)	0.0285 (12)	−0.0045 (9)	−0.0080 (9)	0.0099 (9)
C24	0.0177 (10)	0.0162 (10)	0.0186 (11)	−0.0030 (8)	−0.0030 (8)	0.0043 (8)
C25	0.0151 (9)	0.0131 (9)	0.0125 (9)	−0.0037 (7)	−0.0012 (7)	0.0010 (7)
C26	0.0163 (10)	0.0141 (9)	0.0126 (9)	−0.0008 (7)	−0.0013 (8)	0.0012 (8)
C27	0.0171 (10)	0.0119 (9)	0.0133 (9)	−0.0010 (7)	0.0006 (8)	0.0016 (7)
C28	0.0170 (10)	0.0135 (9)	0.0155 (10)	−0.0024 (8)	0.0004 (8)	0.0017 (8)
C29	0.0204 (11)	0.0146 (10)	0.0258 (12)	−0.0001 (8)	0.0015 (9)	0.0028 (9)
C30	0.0180 (10)	0.0143 (10)	0.0139 (10)	−0.0016 (8)	0.0032 (8)	0.0008 (8)
C31	0.0196 (11)	0.0166 (10)	0.0218 (11)	−0.0012 (8)	0.0024 (9)	0.0030 (9)
C32	0.0249 (12)	0.0149 (10)	0.0272 (12)	0.0011 (9)	0.0034 (10)	0.0041 (9)
C33	0.0178 (11)	0.0183 (11)	0.0282 (13)	−0.0044 (8)	0.0049 (9)	−0.0015 (9)
C34	0.0182 (10)	0.0169 (10)	0.0207 (11)	−0.0031 (8)	0.0026 (8)	0.0013 (8)
S3	0.0160 (2)	0.0138 (2)	0.0129 (2)	0.00273 (18)	−0.00244 (19)	−0.00271 (19)
S4	0.0125 (2)	0.0132 (2)	0.0183 (2)	−0.00053 (18)	0.00216 (19)	−0.00321 (19)
N3	0.0209 (9)	0.0157 (9)	0.0252 (10)	0.0035 (7)	0.0010 (8)	0.0001 (8)
N4	0.0242 (10)	0.0119 (8)	0.0224 (10)	0.0023 (7)	0.0066 (8)	−0.0001 (7)
C35	0.0122 (9)	0.0085 (8)	0.0165 (10)	0.0013 (7)	−0.0008 (7)	0.0002 (7)
C36	0.0114 (9)	0.0135 (9)	0.0144 (9)	0.0023 (7)	−0.0020 (7)	−0.0008 (7)
C37	0.0208 (11)	0.0153 (10)	0.0197 (10)	0.0023 (8)	0.0008 (9)	0.0042 (8)
C38	0.0186 (11)	0.0265 (12)	0.0193 (11)	0.0002 (9)	0.0038 (9)	0.0049 (9)
C39	0.0131 (10)	0.0296 (12)	0.0188 (11)	0.0045 (9)	0.0008 (8)	−0.0015 (9)
C40	0.0161 (10)	0.0185 (10)	0.0239 (11)	0.0066 (8)	0.0004 (9)	−0.0004 (9)
C41	0.0162 (10)	0.0134 (10)	0.0154 (10)	0.0004 (8)	0.0007 (8)	0.0007 (8)
C42	0.0122 (9)	0.0114 (9)	0.0123 (9)	0.0014 (7)	0.0001 (7)	0.0009 (7)
C43	0.0143 (9)	0.0119 (9)	0.0131 (9)	−0.0001 (7)	0.0007 (7)	−0.0013 (7)
C44	0.0140 (9)	0.0113 (9)	0.0108 (9)	0.0008 (7)	0.0015 (7)	−0.0011 (7)
C45	0.0142 (9)	0.0123 (9)	0.0115 (9)	0.0021 (7)	−0.0001 (7)	−0.0004 (7)
C46	0.0207 (11)	0.0136 (10)	0.0193 (11)	0.0027 (8)	0.0001 (9)	−0.0026 (8)
C47	0.0127 (9)	0.0113 (9)	0.0156 (10)	0.0009 (7)	0.0008 (7)	0.0023 (7)
C48	0.0161 (10)	0.0144 (10)	0.0158 (10)	0.0000 (8)	−0.0002 (8)	−0.0002 (8)
C49	0.0212 (11)	0.0131 (10)	0.0206 (11)	0.0012 (8)	0.0014 (9)	−0.0023 (8)
C50	0.0227 (11)	0.0223 (11)	0.0203 (11)	0.0070 (9)	−0.0026 (9)	0.0028 (9)
C51	0.0211 (11)	0.0197 (11)	0.0151 (10)	0.0071 (8)	−0.0018 (8)	−0.0019 (8)
C52	0.0136 (9)	0.0107 (9)	0.0164 (10)	0.0021 (7)	−0.0019 (8)	0.0005 (7)
C53	0.0173 (10)	0.0133 (9)	0.0162 (10)	0.0057 (7)	−0.0039 (8)	−0.0030 (8)
C54	0.0261 (12)	0.0176 (11)	0.0191 (11)	0.0048 (9)	−0.0039 (9)	−0.0010 (8)
C55	0.0394 (15)	0.0236 (12)	0.0192 (12)	0.0108 (11)	−0.0088 (11)	0.0002 (9)
C56	0.0311 (14)	0.0257 (12)	0.0289 (13)	0.0155 (11)	−0.0161 (11)	−0.0093 (10)
C57	0.0183 (11)	0.0273 (13)	0.0349 (14)	0.0088 (9)	−0.0085 (10)	−0.0158 (11)
C58	0.0165 (10)	0.0214 (11)	0.0240 (11)	0.0041 (8)	−0.0040 (9)	−0.0088 (9)
C59	0.0148 (9)	0.0126 (9)	0.0097 (9)	0.0022 (7)	−0.0007 (7)	0.0000 (7)
C60	0.0151 (9)	0.0123 (9)	0.0123 (9)	0.0013 (7)	−0.0011 (7)	−0.0016 (7)
C61	0.0156 (9)	0.0119 (9)	0.0124 (9)	0.0016 (7)	0.0002 (8)	−0.0020 (8)
C62	0.0151 (10)	0.0120 (9)	0.0131 (9)	0.0028 (8)	0.0014 (8)	−0.0006 (7)
C63	0.0219 (11)	0.0112 (9)	0.0228 (11)	−0.0018 (8)	0.0025 (9)	−0.0034 (8)
C64	0.0155 (10)	0.0112 (9)	0.0123 (9)	0.0012 (7)	0.0033 (7)	0.0017 (7)
C65	0.0174 (10)	0.0157 (10)	0.0155 (10)	0.0011 (8)	0.0012 (8)	−0.0019 (8)
C66	0.0227 (11)	0.0142 (10)	0.0219 (11)	−0.0010 (8)	0.0028 (9)	−0.0035 (9)
C67	0.0200 (11)	0.0157 (10)	0.0226 (11)	0.0054 (8)	0.0048 (9)	0.0000 (9)
C68	0.0159 (10)	0.0151 (10)	0.0184 (11)	0.0008 (8)	0.0015 (8)	−0.0015 (8)
O1	0.0238 (9)	0.0134 (8)	0.0362 (10)	0.0058 (7)	−0.0029 (8)	−0.0066 (7)
O2	0.0352 (10)	0.0193 (8)	0.0348 (11)	0.0064 (7)	−0.0113 (9)	−0.0108 (8)
O3	0.0205 (8)	0.0121 (7)	0.0324 (9)	0.0014 (6)	0.0022 (7)	−0.0054 (7)
O4	0.0221 (9)	0.0210 (9)	0.0523 (13)	0.0071 (7)	−0.0050 (9)	−0.0090 (9)
C69	0.0188 (10)	0.0119 (9)	0.0118 (9)	0.0005 (8)	0.0020 (8)	−0.0007 (7)
C70	0.0163 (10)	0.0148 (10)	0.0179 (10)	0.0022 (8)	0.0018 (8)	−0.0019 (8)
C71	0.0159 (10)	0.0137 (9)	0.0177 (10)	−0.0014 (8)	0.0013 (8)	−0.0036 (8)
C72	0.0148 (9)	0.0122 (9)	0.0173 (10)	0.0011 (7)	0.0034 (8)	0.0006 (8)
C73	0.0143 (10)	0.0159 (10)	0.0250 (12)	0.0017 (8)	0.0003 (9)	−0.0019 (9)
C74	0.0184 (10)	0.0141 (10)	0.0197 (11)	−0.0012 (8)	−0.0006 (8)	−0.0026 (8)
C75	0.0243 (11)	0.0144 (10)	0.0122 (10)	0.0030 (8)	0.0018 (8)	0.0007 (8)
C76	0.0186 (10)	0.0138 (10)	0.0208 (11)	0.0014 (8)	0.0025 (9)	−0.0009 (8)
O5	0.0210 (9)	0.0130 (8)	0.0415 (11)	0.0006 (6)	0.0055 (8)	−0.0076 (7)
O6	0.0362 (12)	0.0344 (12)	0.0850 (19)	0.0214 (10)	−0.0236 (12)	−0.0279 (12)
O7	0.0208 (8)	0.0173 (8)	0.0300 (9)	0.0049 (7)	−0.0040 (7)	−0.0029 (7)
O8	0.0422 (12)	0.0286 (10)	0.0600 (14)	0.0130 (9)	−0.0293 (11)	−0.0241 (10)
C77	0.0183 (10)	0.0177 (10)	0.0196 (11)	0.0037 (8)	0.0005 (9)	−0.0027 (9)
C78	0.0145 (10)	0.0162 (10)	0.0209 (11)	−0.0008 (8)	0.0020 (8)	−0.0027 (8)
C79	0.0126 (9)	0.0165 (10)	0.0226 (11)	0.0025 (8)	0.0015 (8)	−0.0012 (8)
C80	0.0216 (11)	0.0142 (10)	0.0162 (10)	0.0049 (8)	0.0021 (8)	−0.0012 (8)
C81	0.0234 (12)	0.0243 (12)	0.0260 (13)	0.0039 (9)	−0.0068 (10)	−0.0075 (10)
C82	0.0207 (11)	0.0248 (12)	0.0306 (13)	0.0074 (9)	−0.0094 (10)	−0.0065 (10)
C83	0.0227 (12)	0.0205 (12)	0.0296 (13)	0.0070 (9)	0.0001 (10)	−0.0063 (10)
C84	0.0222 (11)	0.0186 (11)	0.0200 (11)	0.0052 (9)	−0.0043 (9)	−0.0041 (9)

Geometric parameters (Å, º)

S1—C10	1.724 (2)	C39—C40	1.383 (3)
S1—C11	1.728 (2)	C40—H40	0.9500
S2—C27	1.731 (2)	C40—C41	1.394 (3)
S2—C28	1.721 (2)	C41—H41	0.9500
N1—C15	1.335 (3)	C42—C43	1.418 (3)
N1—C16	1.342 (3)	C42—C45	1.380 (3)
N2—C32	1.343 (3)	C43—H43	0.9500
N2—C33	1.330 (3)	C43—C44	1.369 (3)
C1—C2	1.493 (3)	C44—C47	1.460 (3)
C1—C8	1.488 (3)	C45—C46	1.495 (3)
C1—C18	1.358 (3)	C46—H46A	0.9800
C2—C3	1.396 (3)	C46—H46B	0.9800
C2—C7	1.400 (3)	C46—H46C	0.9800
C3—H3	0.9500	C47—C48	1.401 (3)
C3—C4	1.388 (3)	C47—C51	1.388 (3)
C4—H4	0.9500	C48—H48	0.9500
C4—C5	1.388 (3)	C48—C49	1.382 (3)
C5—H5	0.9500	C49—H49	0.9500
C5—C6	1.385 (3)	C50—H50	0.9500
C6—H6	0.9500	C50—C51	1.393 (3)
C6—C7	1.394 (3)	C51—H51	0.9500
C7—H7	0.9500	C52—C53	1.490 (3)
C8—C9	1.422 (3)	C52—C59	1.489 (3)
C8—C11	1.374 (3)	C53—C54	1.400 (3)
C9—H9	0.9500	C53—C58	1.401 (3)
C9—C10	1.361 (3)	C54—H54	0.9500
C10—C13	1.461 (3)	C54—C55	1.391 (3)
C11—C12	1.501 (3)	C55—H55	0.9500
C12—H12A	0.9800	C55—C56	1.389 (4)
C12—H12B	0.9800	C56—H56	0.9500
C12—H12C	0.9800	C56—C57	1.382 (4)
C13—C14	1.404 (3)	C57—H57	0.9500
C13—C17	1.396 (3)	C57—C58	1.395 (3)
C14—H14	0.9500	C58—H58	0.9500
C14—C15	1.381 (3)	C59—C60	1.429 (3)
C15—H15	0.9500	C59—C62	1.372 (3)
C16—H16	0.9500	C60—H60	0.9500
C16—C17	1.392 (3)	C60—C61	1.365 (3)
C17—H17	0.9500	C61—C64	1.467 (3)
C18—C19	1.488 (3)	C62—C63	1.498 (3)
C18—C25	1.486 (3)	C63—H63A	0.9800
C19—C20	1.404 (3)	C63—H63B	0.9800
C19—C24	1.400 (3)	C63—H63C	0.9800
C20—H20	0.9500	C64—C65	1.406 (3)
C20—C21	1.387 (3)	C64—C68	1.396 (3)
C21—H21	0.9500	C65—H65	0.9500
C21—C22	1.392 (4)	C65—C66	1.383 (3)
C22—H22	0.9500	C66—H66	0.9500
C22—C23	1.385 (4)	C67—H67	0.9500
C23—H23	0.9500	C67—C68	1.383 (3)
C23—C24	1.392 (3)	C68—H68	0.9500
C24—H24	0.9500	O1—H1	0.83 (2)
C25—C26	1.434 (3)	O1—C75	1.322 (3)
C25—C28	1.372 (3)	O2—C75	1.209 (3)
C26—H26	0.9500	O3—C76	1.321 (3)
C26—C27	1.370 (3)	O3—H3A	0.84 (3)
C27—C30	1.459 (3)	O4—C76	1.215 (3)
C28—C29	1.499 (3)	C69—C70	1.396 (3)
C29—H29A	0.9800	C69—C74	1.388 (3)
C29—H29B	0.9800	C69—C75	1.500 (3)
C29—H29C	0.9800	C70—H70	0.9500
C30—C31	1.395 (3)	C70—C71	1.388 (3)
C30—C34	1.402 (3)	C71—H71	0.9500
C31—H31	0.9500	C71—C72	1.389 (3)
C31—C32	1.390 (3)	C72—C73	1.394 (3)
C32—H32	0.9500	C72—C76	1.499 (3)
C33—H33	0.9500	C73—H73	0.9500
C33—C34	1.385 (3)	C73—C74	1.387 (3)
C34—H34	0.9500	C74—H74	0.9500
S3—C44	1.731 (2)	O5—H5A	0.86 (2)
S3—C45	1.725 (2)	O5—C83	1.322 (3)
S4—C61	1.732 (2)	O6—C83	1.205 (3)
S4—C62	1.722 (2)	O7—H7A	0.88 (2)
N3—C49	1.338 (3)	O7—C84	1.310 (3)
N3—C50	1.337 (3)	O8—C84	1.212 (3)
N4—C66	1.344 (3)	C77—C78	1.387 (3)
N4—C67	1.339 (3)	C77—C82	1.391 (3)
C35—C36	1.492 (3)	C77—C83	1.503 (3)
C35—C42	1.491 (3)	C78—H78	0.9500
C35—C52	1.353 (3)	C78—C79	1.390 (3)
C36—C37	1.402 (3)	C79—H79	0.9500
C36—C41	1.394 (3)	C79—C80	1.388 (3)
C37—H37	0.9500	C80—C81	1.391 (3)
C37—C38	1.390 (3)	C80—C84	1.499 (3)
C38—H38	0.9500	C81—H81	0.9500
C38—C39	1.384 (3)	C81—C82	1.384 (3)
C39—H39	0.9500	C82—H82	0.9500
C10—S1—C11	92.46 (10)	C45—C42—C35	125.98 (19)
C28—S2—C27	92.64 (11)	C45—C42—C43	111.97 (19)
C15—N1—C16	117.2 (2)	C42—C43—H43	122.9
C33—N2—C32	117.7 (2)	C44—C43—C42	114.29 (19)
C8—C1—C2	113.47 (18)	C44—C43—H43	122.9
C18—C1—C2	126.6 (2)	C43—C44—S3	110.08 (16)
C18—C1—C8	119.84 (19)	C43—C44—C47	126.9 (2)
C3—C2—C1	118.59 (19)	C47—C44—S3	123.04 (16)
C3—C2—C7	119.0 (2)	C42—C45—S3	111.10 (15)
C7—C2—C1	122.16 (19)	C42—C45—C46	129.5 (2)
C2—C3—H3	119.6	C46—C45—S3	119.39 (16)
C4—C3—C2	120.7 (2)	C45—C46—H46A	109.5
C4—C3—H3	119.6	C45—C46—H46B	109.5
C3—C4—H4	120.1	C45—C46—H46C	109.5
C3—C4—C5	119.8 (2)	H46A—C46—H46B	109.5
C5—C4—H4	120.1	H46A—C46—H46C	109.5
C4—C5—H5	120.0	H46B—C46—H46C	109.5
C6—C5—C4	120.1 (2)	C48—C47—C44	119.43 (19)
C6—C5—H5	120.0	C51—C47—C44	123.3 (2)
C5—C6—H6	119.8	C51—C47—C48	117.2 (2)
C5—C6—C7	120.3 (2)	C47—C48—H48	120.3
C7—C6—H6	119.8	C49—C48—C47	119.4 (2)
C2—C7—H7	120.0	C49—C48—H48	120.3
C6—C7—C2	119.9 (2)	N3—C49—C48	123.3 (2)
C6—C7—H7	120.0	N3—C49—H49	118.3
C9—C8—C1	121.76 (19)	C48—C49—H49	118.3
C11—C8—C1	126.17 (19)	N3—C50—H50	118.5
C11—C8—C9	112.03 (19)	N3—C50—C51	123.0 (2)
C8—C9—H9	123.0	C51—C50—H50	118.5
C10—C9—C8	114.05 (19)	C47—C51—C50	119.5 (2)
C10—C9—H9	123.0	C47—C51—H51	120.2
C9—C10—S1	110.49 (16)	C50—C51—H51	120.2
C9—C10—C13	125.6 (2)	C35—C52—C53	125.1 (2)
C13—C10—S1	123.89 (16)	C35—C52—C59	119.30 (19)
C8—C11—S1	110.97 (16)	C59—C52—C53	115.35 (18)
C8—C11—C12	128.9 (2)	C54—C53—C52	119.4 (2)
C12—C11—S1	120.05 (17)	C54—C53—C58	118.7 (2)
C11—C12—H12A	109.5	C58—C53—C52	121.8 (2)
C11—C12—H12B	109.5	C53—C54—H54	119.6
C11—C12—H12C	109.5	C55—C54—C53	120.8 (2)
H12A—C12—H12B	109.5	C55—C54—H54	119.6
H12A—C12—H12C	109.5	C54—C55—H55	120.1
H12B—C12—H12C	109.5	C56—C55—C54	119.9 (3)
C14—C13—C10	119.6 (2)	C56—C55—H55	120.1
C17—C13—C10	122.9 (2)	C55—C56—H56	120.0
C17—C13—C14	117.5 (2)	C57—C56—C55	120.1 (2)
C13—C14—H14	120.5	C57—C56—H56	120.0
C15—C14—C13	119.0 (2)	C56—C57—H57	119.8
C15—C14—H14	120.5	C56—C57—C58	120.4 (3)
N1—C15—C14	123.9 (2)	C58—C57—H57	119.8
N1—C15—H15	118.1	C53—C58—H58	119.9
C14—C15—H15	118.1	C57—C58—C53	120.1 (2)
N1—C16—H16	118.3	C57—C58—H58	119.9
N1—C16—C17	123.5 (2)	C60—C59—C52	122.09 (19)
C17—C16—H16	118.3	C62—C59—C52	125.13 (19)
C13—C17—H17	120.5	C62—C59—C60	112.24 (19)
C16—C17—C13	118.9 (2)	C59—C60—H60	123.2
C16—C17—H17	120.5	C61—C60—C59	113.60 (19)
C1—C18—C19	125.8 (2)	C61—C60—H60	123.2
C1—C18—C25	118.50 (19)	C60—C61—S4	110.37 (15)
C25—C18—C19	115.41 (18)	C60—C61—C64	128.9 (2)
C20—C19—C18	119.5 (2)	C64—C61—S4	120.65 (16)
C24—C19—C18	121.5 (2)	C59—C62—S4	111.18 (16)
C24—C19—C20	118.6 (2)	C59—C62—C63	129.2 (2)
C19—C20—H20	119.6	C63—C62—S4	119.63 (16)
C21—C20—C19	120.7 (2)	C62—C63—H63A	109.5
C21—C20—H20	119.6	C62—C63—H63B	109.5
C20—C21—H21	120.0	C62—C63—H63C	109.5
C20—C21—C22	120.1 (2)	H63A—C63—H63B	109.5
C22—C21—H21	120.0	H63A—C63—H63C	109.5
C21—C22—H22	120.1	H63B—C63—H63C	109.5
C23—C22—C21	119.8 (2)	C65—C64—C61	121.11 (19)
C23—C22—H22	120.1	C68—C64—C61	121.5 (2)
C22—C23—H23	119.7	C68—C64—C65	117.4 (2)
C22—C23—C24	120.6 (2)	C64—C65—H65	120.4
C24—C23—H23	119.7	C66—C65—C64	119.3 (2)
C19—C24—H24	119.9	C66—C65—H65	120.4
C23—C24—C19	120.2 (2)	N4—C66—C65	123.1 (2)
C23—C24—H24	119.9	N4—C66—H66	118.4
C26—C25—C18	121.91 (19)	C65—C66—H66	118.4
C28—C25—C18	125.28 (19)	N4—C67—H67	118.2
C28—C25—C26	112.20 (19)	N4—C67—C68	123.6 (2)
C25—C26—H26	123.3	C68—C67—H67	118.2
C27—C26—C25	113.35 (19)	C64—C68—H68	120.4
C27—C26—H26	123.3	C67—C68—C64	119.2 (2)
C26—C27—S2	110.41 (16)	C67—C68—H68	120.4
C26—C27—C30	128.5 (2)	C75—O1—H1	108.7 (19)
C30—C27—S2	120.99 (16)	C76—O3—H3A	104 (4)
C25—C28—S2	111.29 (16)	C70—C69—C75	121.3 (2)
C25—C28—C29	129.1 (2)	C74—C69—C70	119.7 (2)
C29—C28—S2	119.55 (17)	C74—C69—C75	119.0 (2)
C28—C29—H29A	109.5	C69—C70—H70	120.0
C28—C29—H29B	109.5	C71—C70—C69	120.0 (2)
C28—C29—H29C	109.5	C71—C70—H70	120.0
H29A—C29—H29B	109.5	C70—C71—H71	119.9
H29A—C29—H29C	109.5	C70—C71—C72	120.3 (2)
H29B—C29—H29C	109.5	C72—C71—H71	119.9
C31—C30—C27	121.4 (2)	C71—C72—C73	119.6 (2)
C31—C30—C34	117.2 (2)	C71—C72—C76	121.4 (2)
C34—C30—C27	121.4 (2)	C73—C72—C76	119.1 (2)
C30—C31—H31	120.3	C72—C73—H73	119.9
C32—C31—C30	119.3 (2)	C74—C73—C72	120.2 (2)
C32—C31—H31	120.3	C74—C73—H73	119.9
N2—C32—C31	123.1 (2)	C69—C74—H74	119.9
N2—C32—H32	118.5	C73—C74—C69	120.2 (2)
C31—C32—H32	118.5	C73—C74—H74	119.9
N2—C33—H33	118.3	O1—C75—C69	112.5 (2)
N2—C33—C34	123.4 (2)	O2—C75—O1	124.4 (2)
C34—C33—H33	118.3	O2—C75—C69	123.1 (2)
C30—C34—H34	120.3	O3—C76—C72	113.69 (19)
C33—C34—C30	119.3 (2)	O4—C76—O3	124.1 (2)
C33—C34—H34	120.3	O4—C76—C72	122.2 (2)
C45—S3—C44	92.56 (10)	C83—O5—H5A	110.5 (19)
C62—S4—C61	92.53 (10)	C84—O7—H7A	104 (3)
C50—N3—C49	117.6 (2)	C78—C77—C82	119.9 (2)
C67—N4—C66	117.5 (2)	C78—C77—C83	121.5 (2)
C42—C35—C36	115.30 (18)	C82—C77—C83	118.6 (2)
C52—C35—C36	125.57 (19)	C77—C78—H78	120.0
C52—C35—C42	119.05 (19)	C77—C78—C79	120.1 (2)
C37—C36—C35	118.78 (19)	C79—C78—H78	120.0
C41—C36—C35	122.39 (19)	C78—C79—H79	120.0
C41—C36—C37	118.7 (2)	C80—C79—C78	120.0 (2)
C36—C37—H37	119.8	C80—C79—H79	120.0
C38—C37—C36	120.4 (2)	C79—C80—C81	119.7 (2)
C38—C37—H37	119.8	C79—C80—C84	122.3 (2)
C37—C38—H38	120.0	C81—C80—C84	118.0 (2)
C39—C38—C37	120.1 (2)	C80—C81—H81	119.9
C39—C38—H38	120.0	C82—C81—C80	120.2 (2)
C38—C39—H39	119.9	C82—C81—H81	119.9
C40—C39—C38	120.1 (2)	C77—C82—H82	120.0
C40—C39—H39	119.9	C81—C82—C77	120.0 (2)
C39—C40—H40	120.0	C81—C82—H82	120.0
C39—C40—C41	120.1 (2)	O5—C83—C77	113.3 (2)
C41—C40—H40	120.0	O6—C83—O5	123.9 (2)
C36—C41—C40	120.5 (2)	O6—C83—C77	122.8 (2)
C36—C41—H41	119.8	O7—C84—C80	113.3 (2)
C40—C41—H41	119.8	O8—C84—O7	124.0 (2)
C43—C42—C35	122.04 (19)	O8—C84—C80	122.7 (2)
S1—C10—C13—C14	153.33 (18)	C36—C35—C52—C59	−178.90 (19)
S1—C10—C13—C17	−27.6 (3)	C36—C37—C38—C39	1.8 (4)
S2—C27—C30—C31	163.93 (18)	C37—C36—C41—C40	−2.5 (3)
S2—C27—C30—C34	−17.5 (3)	C37—C38—C39—C40	−2.7 (4)
N1—C16—C17—C13	−0.2 (4)	C38—C39—C40—C41	1.0 (4)
N2—C33—C34—C30	−0.1 (4)	C39—C40—C41—C36	1.7 (4)
C1—C2—C3—C4	−173.0 (2)	C41—C36—C37—C38	0.8 (3)
C1—C2—C7—C6	172.1 (2)	C42—C35—C36—C37	51.9 (3)
C1—C8—C9—C10	177.7 (2)	C42—C35—C36—C41	−124.5 (2)
C1—C8—C11—S1	−177.39 (18)	C42—C35—C52—C53	−169.29 (19)
C1—C8—C11—C12	5.3 (4)	C42—C35—C52—C59	4.5 (3)
C1—C18—C19—C20	−146.8 (2)	C42—C43—C44—S3	−0.5 (2)
C1—C18—C19—C24	39.8 (3)	C42—C43—C44—C47	178.4 (2)
C1—C18—C25—C26	−111.9 (2)	C43—C42—C45—S3	−0.4 (2)
C1—C18—C25—C28	58.5 (3)	C43—C42—C45—C46	−178.4 (2)
C2—C1—C8—C9	−125.3 (2)	C43—C44—C47—C48	−19.1 (3)
C2—C1—C8—C11	52.3 (3)	C43—C44—C47—C51	160.3 (2)
C2—C1—C18—C19	9.3 (4)	C44—S3—C45—C42	0.11 (17)
C2—C1—C18—C25	−177.48 (19)	C44—S3—C45—C46	178.34 (18)
C2—C3—C4—C5	0.6 (4)	C44—C47—C48—C49	177.9 (2)
C3—C2—C7—C6	−2.1 (3)	C44—C47—C51—C50	−177.0 (2)
C3—C4—C5—C6	−1.9 (4)	C45—S3—C44—C43	0.20 (17)
C4—C5—C6—C7	1.2 (4)	C45—S3—C44—C47	−178.71 (19)
C5—C6—C7—C2	0.9 (3)	C45—C42—C43—C44	0.6 (3)
C7—C2—C3—C4	1.4 (3)	C47—C48—C49—N3	−0.2 (3)
C8—C1—C2—C3	45.1 (3)	C48—C47—C51—C50	2.4 (3)
C8—C1—C2—C7	−129.1 (2)	C49—N3—C50—C51	−0.2 (4)
C8—C1—C18—C19	−166.1 (2)	C50—N3—C49—C48	1.1 (4)
C8—C1—C18—C25	7.0 (3)	C51—C47—C48—C49	−1.5 (3)
C8—C9—C10—S1	−0.1 (2)	C52—C35—C36—C37	−124.9 (2)
C8—C9—C10—C13	−179.6 (2)	C52—C35—C36—C41	58.8 (3)
C9—C8—C11—S1	0.4 (2)	C52—C35—C42—C43	52.9 (3)
C9—C8—C11—C12	−176.9 (2)	C52—C35—C42—C45	−125.7 (2)
C9—C10—C13—C14	−27.3 (3)	C52—C53—C54—C55	−174.9 (2)
C9—C10—C13—C17	151.9 (2)	C52—C53—C58—C57	174.1 (2)
C10—S1—C11—C8	−0.39 (18)	C52—C59—C60—C61	169.05 (19)
C10—S1—C11—C12	177.2 (2)	C52—C59—C62—S4	−169.36 (17)
C10—C13—C14—C15	179.4 (2)	C52—C59—C62—C63	9.4 (4)
C10—C13—C17—C16	−179.0 (2)	C53—C52—C59—C60	65.0 (3)
C11—S1—C10—C9	0.28 (18)	C53—C52—C59—C62	−124.1 (2)
C11—S1—C10—C13	179.8 (2)	C53—C54—C55—C56	1.0 (4)
C11—C8—C9—C10	−0.2 (3)	C54—C53—C58—C57	−1.1 (3)
C13—C14—C15—N1	−0.7 (4)	C54—C55—C56—C57	−1.8 (4)
C14—C13—C17—C16	0.2 (3)	C55—C56—C57—C58	1.2 (4)
C15—N1—C16—C17	−0.3 (4)	C56—C57—C58—C53	0.2 (3)
C16—N1—C15—C14	0.7 (3)	C58—C53—C54—C55	0.5 (3)
C17—C13—C14—C15	0.2 (3)	C59—C52—C53—C54	42.7 (3)
C18—C1—C2—C3	−130.6 (2)	C59—C52—C53—C58	−132.5 (2)
C18—C1—C2—C7	55.2 (3)	C59—C60—C61—S4	2.1 (2)
C18—C1—C8—C9	50.8 (3)	C59—C60—C61—C64	−174.1 (2)
C18—C1—C8—C11	−131.6 (2)	C60—C59—C62—S4	2.3 (2)
C18—C19—C20—C21	−174.1 (2)	C60—C59—C62—C63	−178.9 (2)
C18—C19—C24—C23	173.7 (2)	C60—C61—C64—C65	−22.4 (4)
C18—C25—C26—C27	168.0 (2)	C60—C61—C64—C68	156.1 (2)
C18—C25—C28—S2	−168.48 (17)	C61—S4—C62—C59	−0.98 (18)
C18—C25—C28—C29	10.0 (4)	C61—S4—C62—C63	−179.87 (19)
C19—C18—C25—C26	62.0 (3)	C61—C64—C65—C66	178.1 (2)
C19—C18—C25—C28	−127.6 (2)	C61—C64—C68—C67	−178.3 (2)
C19—C20—C21—C22	1.0 (4)	C62—S4—C61—C60	−0.67 (18)
C20—C19—C24—C23	0.2 (3)	C62—S4—C61—C64	175.89 (19)
C20—C21—C22—C23	−1.2 (4)	C62—C59—C60—C61	−2.9 (3)
C21—C22—C23—C24	0.9 (4)	C64—C65—C66—N4	0.2 (4)
C22—C23—C24—C19	−0.4 (3)	C65—C64—C68—C67	0.3 (3)
C24—C19—C20—C21	−0.5 (3)	C66—N4—C67—C68	−0.7 (4)
C25—C18—C19—C20	39.8 (3)	C67—N4—C66—C65	0.5 (4)
C25—C18—C19—C24	−133.6 (2)	C68—C64—C65—C66	−0.6 (3)
C25—C26—C27—S2	2.7 (2)	C69—C70—C71—C72	−0.4 (3)
C25—C26—C27—C30	−173.3 (2)	C70—C69—C74—C73	0.4 (3)
C26—C25—C28—S2	2.7 (2)	C70—C69—C75—O1	−4.0 (3)
C26—C25—C28—C29	−178.8 (2)	C70—C69—C75—O2	175.6 (2)
C26—C27—C30—C31	−20.5 (4)	C70—C71—C72—C73	0.2 (3)
C26—C27—C30—C34	158.2 (2)	C70—C71—C72—C76	−178.9 (2)
C27—S2—C28—C25	−1.02 (18)	C71—C72—C73—C74	0.3 (3)
C27—S2—C28—C29	−179.67 (19)	C71—C72—C76—O3	−3.2 (3)
C27—C30—C31—C32	177.8 (2)	C71—C72—C76—O4	176.9 (2)
C27—C30—C34—C33	−177.8 (2)	C72—C73—C74—C69	−0.6 (4)
C28—S2—C27—C26	−1.00 (18)	C73—C72—C76—O3	177.6 (2)
C28—S2—C27—C30	175.34 (18)	C73—C72—C76—O4	−2.3 (4)
C28—C25—C26—C27	−3.6 (3)	C74—C69—C70—C71	0.1 (3)
C30—C31—C32—N2	0.0 (4)	C74—C69—C75—O1	176.9 (2)
C31—C30—C34—C33	0.9 (3)	C74—C69—C75—O2	−3.6 (3)
C32—N2—C33—C34	−0.8 (4)	C75—C69—C70—C71	−179.0 (2)
C33—N2—C32—C31	0.9 (4)	C75—C69—C74—C73	179.6 (2)
C34—C30—C31—C32	−0.9 (3)	C76—C72—C73—C74	179.5 (2)
S3—C44—C47—C48	159.66 (17)	C77—C78—C79—C80	0.1 (4)
S3—C44—C47—C51	−21.0 (3)	C78—C77—C82—C81	−0.6 (4)
S4—C61—C64—C65	161.69 (17)	C78—C77—C83—O5	4.3 (4)
S4—C61—C64—C68	−19.7 (3)	C78—C77—C83—O6	−175.3 (3)
N3—C50—C51—C47	−1.6 (4)	C78—C79—C80—C81	−0.3 (4)
N4—C67—C68—C64	0.3 (4)	C78—C79—C80—C84	−179.2 (2)
C35—C36—C37—C38	−175.7 (2)	C79—C80—C81—C82	0.0 (4)
C35—C36—C41—C40	173.8 (2)	C79—C80—C84—O7	3.7 (3)
C35—C42—C43—C44	−178.19 (19)	C79—C80—C84—O8	−177.5 (3)
C35—C42—C45—S3	178.30 (17)	C80—C81—C82—C77	0.4 (4)
C35—C42—C45—C46	0.3 (4)	C81—C80—C84—O7	−175.2 (2)
C35—C52—C53—C54	−143.3 (2)	C81—C80—C84—O8	3.5 (4)
C35—C52—C53—C58	41.5 (3)	C82—C77—C78—C79	0.3 (4)
C35—C52—C59—C60	−109.3 (2)	C82—C77—C83—O5	−177.5 (2)
C35—C52—C59—C62	61.6 (3)	C82—C77—C83—O6	2.9 (4)
C36—C35—C42—C43	−124.1 (2)	C83—C77—C78—C79	178.5 (2)
C36—C35—C42—C45	57.4 (3)	C83—C77—C82—C81	−178.8 (2)
C36—C35—C52—C53	7.3 (3)	C84—C80—C81—C82	179.0 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···N1^i	0.83 (2)	1.85 (2)	2.650 (3)	161 (3)
O5—H5A···N2^i	0.86 (2)	1.77 (2)	2.636 (3)	178 (3)
O7—H7A···N3^ii	0.88 (2)	1.81 (3)	2.609 (3)	150 (5)
O3—H3A···N4^ii	0.84 (3)	1.81 (3)	2.639 (2)	169 (5)

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

(dte-7)

Crystal data

C68H56CoN4O2S4	Dx = 1.070 Mg m^−3
Mr = 1148.33	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Fddd	Cell parameters from 9970 reflections
a = 9.8404 (4) Å	θ = 2.3–26.2°
b = 21.4458 (8) Å	µ = 0.40 mm^−1
c = 67.537 (3) Å	T = 90 K
V = 14252.6 (10) Å^3	Prism, colourless
Z = 8	0.06 × 0.06 × 0.02 mm
F(000) = 4792

Data collection

Bruker APEX-II CCD diffractometer	3390 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.047
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1167 before and 0.0596 after correction. The Ratio of minimum to maximum transmission is 0.8919. The λ/2 correction factor is Not present.	θmax = 28.3°, θmin = 2.0°
Tmin = 0.665, Tmax = 0.746	h = −13→13
29065 measured reflections	k = −28→27
4446 independent reflections	l = −90→54

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.048	H-atom parameters constrained
wR(F^2) = 0.114	w = 1/[σ^2(Fo^2) + (0.0341P)^2 + 47.4853P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.003
4446 reflections	Δρmax = 0.58 e Å^−3
182 parameters	Δρmin = −0.66 e Å^−3
0 restraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Co1	0.625000	0.125000	0.625000	0.0605 (3)
S1	0.55657 (5)	0.38490 (3)	0.55195 (2)	0.03477 (14)
O1	0.8380 (3)	0.125000	0.625000	0.0650 (8)
H1A	0.902538	0.094114	0.618718	0.098*	0.5
H1B	0.902538	0.155936	0.631262	0.098*	0.5
N1	0.6375 (3)	0.19489 (9)	0.60233 (2)	0.0603 (7)
C1	0.80629 (19)	0.37441 (8)	0.50525 (2)	0.0258 (4)
C2	0.7236 (2)	0.37812 (9)	0.48671 (2)	0.0289 (4)
C3	0.6153 (2)	0.33763 (10)	0.48373 (3)	0.0351 (5)
H3	0.594721	0.307101	0.493476	0.042*
C4	0.5364 (2)	0.34124 (11)	0.46663 (3)	0.0437 (6)
H4	0.463848	0.312711	0.464656	0.052*
C5	0.5636 (2)	0.38623 (11)	0.45252 (3)	0.0445 (6)
H5	0.509571	0.388892	0.440902	0.053*
C6	0.6694 (2)	0.42713 (11)	0.45541 (3)	0.0407 (6)
H6	0.687939	0.458175	0.445752	0.049*
C7	0.7497 (2)	0.42350 (10)	0.47238 (3)	0.0338 (5)
H7	0.822556	0.452012	0.474198	0.041*
C8	0.72822 (19)	0.36796 (8)	0.52400 (2)	0.0252 (4)
C9	0.7548 (2)	0.32146 (9)	0.53852 (2)	0.0275 (4)
H9	0.825114	0.291373	0.537238	0.033*
C10	0.6696 (2)	0.32414 (9)	0.55451 (3)	0.0299 (4)
C11	0.6208 (2)	0.40515 (9)	0.52922 (3)	0.0309 (4)
C12	0.5567 (2)	0.45714 (11)	0.51779 (3)	0.0457 (6)
H12A	0.513069	0.486269	0.526982	0.069*
H12B	0.488473	0.440077	0.508720	0.069*
H12C	0.626688	0.479131	0.510181	0.069*
C13	0.6613 (2)	0.28161 (9)	0.57142 (3)	0.0367 (5)
C14	0.7430 (3)	0.22917 (11)	0.57232 (3)	0.0579 (8)
H14	0.809072	0.221786	0.562343	0.070*
C15	0.7281 (4)	0.18787 (12)	0.58770 (3)	0.0705 (10)
H15	0.785344	0.152223	0.587982	0.085*
C16	0.5600 (3)	0.24552 (11)	0.60151 (3)	0.0578 (7)
H16	0.495557	0.251916	0.611783	0.069*
C17	0.5676 (3)	0.28933 (11)	0.58662 (3)	0.0487 (6)
H17	0.509201	0.324594	0.586752	0.058*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.1338 (8)	0.0323 (3)	0.0154 (3)	0.000	0.000	0.000
S1	0.0360 (3)	0.0427 (3)	0.0257 (2)	0.0163 (2)	0.0078 (2)	0.0025 (2)
O1	0.118 (3)	0.0462 (14)	0.0306 (11)	0.000	0.000	0.0010 (10)
N1	0.125 (2)	0.0353 (10)	0.0206 (8)	0.0184 (12)	0.0178 (11)	0.0010 (7)
C1	0.0346 (10)	0.0259 (9)	0.0168 (7)	0.0160 (8)	−0.0004 (7)	0.0001 (7)
C2	0.0348 (10)	0.0340 (10)	0.0180 (8)	0.0213 (8)	−0.0015 (7)	−0.0016 (7)
C3	0.0417 (12)	0.0373 (11)	0.0264 (9)	0.0163 (9)	−0.0065 (9)	−0.0009 (8)
C4	0.0486 (13)	0.0483 (13)	0.0341 (11)	0.0188 (11)	−0.0146 (10)	−0.0086 (10)
C5	0.0517 (14)	0.0597 (14)	0.0221 (9)	0.0321 (12)	−0.0120 (9)	−0.0069 (9)
C6	0.0504 (13)	0.0533 (13)	0.0184 (9)	0.0318 (11)	0.0033 (9)	0.0042 (9)
C7	0.0379 (11)	0.0420 (11)	0.0215 (8)	0.0225 (9)	0.0037 (8)	0.0032 (8)
C8	0.0306 (9)	0.0278 (9)	0.0172 (7)	0.0103 (8)	−0.0034 (7)	−0.0016 (7)
C9	0.0361 (10)	0.0284 (9)	0.0180 (8)	0.0133 (8)	−0.0005 (7)	−0.0021 (7)
C10	0.0421 (11)	0.0288 (9)	0.0189 (8)	0.0091 (8)	0.0012 (8)	−0.0025 (7)
C11	0.0323 (10)	0.0376 (11)	0.0226 (8)	0.0137 (9)	0.0030 (8)	0.0041 (8)
C12	0.0511 (14)	0.0503 (13)	0.0357 (11)	0.0323 (11)	0.0100 (10)	0.0090 (10)
C13	0.0602 (14)	0.0317 (10)	0.0181 (8)	0.0070 (10)	0.0043 (9)	−0.0017 (7)
C14	0.098 (2)	0.0496 (14)	0.0264 (10)	0.0351 (14)	0.0215 (12)	0.0105 (10)
C15	0.135 (3)	0.0476 (14)	0.0292 (11)	0.0425 (17)	0.0250 (15)	0.0113 (10)
C16	0.104 (2)	0.0427 (13)	0.0265 (10)	0.0126 (14)	0.0246 (12)	0.0003 (9)
C17	0.0813 (18)	0.0383 (12)	0.0267 (10)	0.0166 (12)	0.0172 (11)	0.0029 (9)

Geometric parameters (Å, º)

Co1—O1	2.096 (3)	C5—C6	1.375 (3)
Co1—O1^i	2.096 (3)	C6—H6	0.9500
Co1—N1^i	2.1458 (18)	C6—C7	1.394 (3)
Co1—N1^ii	2.1458 (18)	C7—H7	0.9500
Co1—N1	2.1459 (18)	C8—C9	1.423 (2)
Co1—N1^iii	2.1458 (18)	C8—C11	1.370 (3)
S1—C10	1.7218 (19)	C9—H9	0.9500
S1—C11	1.7163 (19)	C9—C10	1.368 (2)
O1—H1A	1.0111	C10—C13	1.464 (3)
O1—H1B	1.0112	C11—C12	1.495 (3)
N1—C15	1.339 (3)	C12—H12A	0.9800
N1—C16	1.328 (3)	C12—H12B	0.9800
C1—C1^iv	1.353 (4)	C12—H12C	0.9800
C1—C2	1.495 (2)	C13—C14	1.384 (3)
C1—C8	1.487 (2)	C13—C17	1.389 (3)
C2—C3	1.389 (3)	C14—H14	0.9500
C2—C7	1.397 (3)	C14—C15	1.373 (3)
C3—H3	0.9500	C15—H15	0.9500
C3—C4	1.394 (3)	C16—H16	0.9500
C4—H4	0.9500	C16—C17	1.378 (3)
C4—C5	1.382 (3)	C17—H17	0.9500
C5—H5	0.9500
O1—Co1—O1^i	180.0	C5—C6—C7	120.7 (2)
O1—Co1—N1^ii	93.27 (8)	C7—C6—H6	119.7
O1^i—Co1—N1^iii	93.27 (8)	C2—C7—H7	119.9
O1^i—Co1—N1	93.27 (7)	C6—C7—C2	120.3 (2)
O1—Co1—N1^i	93.27 (7)	C6—C7—H7	119.9
O1^i—Co1—N1^ii	86.73 (7)	C9—C8—C1	123.85 (15)
O1^i—Co1—N1^i	86.73 (8)	C11—C8—C1	124.29 (16)
O1—Co1—N1	86.73 (8)	C11—C8—C9	111.85 (16)
O1—Co1—N1^iii	86.73 (7)	C8—C9—H9	123.2
N1^iii—Co1—N1	173.45 (15)	C10—C9—C8	113.70 (16)
N1^ii—Co1—N1^iii	88.99 (10)	C10—C9—H9	123.2
N1^ii—Co1—N1	91.39 (10)	C9—C10—S1	110.39 (14)
N1^i—Co1—N1^ii	173.45 (15)	C9—C10—C13	128.60 (18)
N1^i—Co1—N1	88.98 (10)	C13—C10—S1	120.91 (15)
N1^i—Co1—N1^iii	91.39 (10)	C8—C11—S1	111.53 (13)
C11—S1—C10	92.49 (9)	C8—C11—C12	128.79 (17)
Co1—O1—H1A	128.9	C12—C11—S1	119.67 (14)
Co1—O1—H1B	128.9	C11—C12—H12A	109.5
H1A—O1—H1B	102.2	C11—C12—H12B	109.5
C15—N1—Co1	119.07 (16)	C11—C12—H12C	109.5
C16—N1—Co1	124.63 (16)	H12A—C12—H12B	109.5
C16—N1—C15	116.3 (2)	H12A—C12—H12C	109.5
C1^iv—C1—C2	122.90 (10)	H12B—C12—H12C	109.5
C1^iv—C1—C8	121.21 (10)	C14—C13—C10	120.53 (18)
C8—C1—C2	115.88 (16)	C14—C13—C17	116.74 (19)
C3—C2—C1	120.37 (17)	C17—C13—C10	122.64 (19)
C3—C2—C7	118.45 (17)	C13—C14—H14	120.2
C7—C2—C1	121.14 (19)	C15—C14—C13	119.7 (2)
C2—C3—H3	119.6	C15—C14—H14	120.2
C2—C3—C4	120.8 (2)	N1—C15—C14	123.8 (2)
C4—C3—H3	119.6	N1—C15—H15	118.1
C3—C4—H4	119.9	C14—C15—H15	118.1
C5—C4—C3	120.2 (2)	N1—C16—H16	118.1
C5—C4—H4	119.9	N1—C16—C17	123.8 (2)
C4—C5—H5	120.2	C17—C16—H16	118.1
C6—C5—C4	119.61 (19)	C13—C17—H17	120.2
C6—C5—H5	120.2	C16—C17—C13	119.6 (2)
C5—C6—H6	119.7	C16—C17—H17	120.2
Co1—N1—C15—C14	178.9 (3)	C7—C2—C3—C4	1.5 (3)
Co1—N1—C16—C17	−178.7 (2)	C8—C1—C2—C3	−44.7 (2)
S1—C10—C13—C14	173.2 (2)	C8—C1—C2—C7	132.92 (18)
S1—C10—C13—C17	−3.1 (3)	C8—C9—C10—S1	−0.7 (2)
N1—C16—C17—C13	−0.4 (4)	C8—C9—C10—C13	175.4 (2)
C1^iv—C1—C2—C3	134.1 (2)	C9—C8—C11—S1	1.8 (2)
C1^iv—C1—C2—C7	−48.3 (3)	C9—C8—C11—C12	−177.0 (2)
C1^iv—C1—C8—C9	−49.7 (3)	C9—C10—C13—C14	−2.6 (4)
C1^iv—C1—C8—C11	131.5 (2)	C9—C10—C13—C17	−178.9 (2)
C1—C2—C3—C4	179.15 (17)	C10—S1—C11—C8	−1.90 (17)
C1—C2—C7—C6	−178.47 (16)	C10—S1—C11—C12	177.06 (19)
C1—C8—C9—C10	−179.59 (18)	C10—C13—C14—C15	−176.1 (3)
C1—C8—C11—S1	−179.31 (15)	C10—C13—C17—C16	176.2 (2)
C1—C8—C11—C12	1.9 (4)	C11—S1—C10—C9	1.48 (17)
C2—C1—C8—C9	129.11 (19)	C11—S1—C10—C13	−175.00 (18)
C2—C1—C8—C11	−49.7 (3)	C11—C8—C9—C10	−0.7 (3)
C2—C3—C4—C5	−1.3 (3)	C13—C14—C15—N1	0.0 (5)
C3—C2—C7—C6	−0.8 (3)	C14—C13—C17—C16	−0.2 (4)
C3—C4—C5—C6	0.4 (3)	C15—N1—C16—C17	0.7 (5)
C4—C5—C6—C7	0.2 (3)	C16—N1—C15—C14	−0.5 (5)
C5—C6—C7—C2	0.0 (3)	C17—C13—C14—C15	0.4 (4)

Symmetry codes: (i) −x+5/4, −y+1/4, z; (ii) −x+5/4, y, −z+5/4; (iii) x, −y+1/4, −z+5/4; (iv) −x+7/4, −y+3/4, z.

(dte-8)

Crystal data

C68H56N4NiO2S4	Dx = 1.067 Mg m^−3
Mr = 1148.11	Synchrotron radiation, λ = 0.41328 Å
Orthorhombic, Fddd	Cell parameters from 9920 reflections
a = 9.8621 (6) Å	θ = 2.4–16.5°
b = 21.6164 (13) Å	µ = 0.11 mm^−1
c = 67.069 (4) Å	T = 100 K
V = 14298.1 (15) Å^3	Prism, green
Z = 8	0.04 × 0.02 × 0.02 mm
F(000) = 4800

Data collection

PILATUS3 1M diffractometer	2604 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.060
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0730 before and 0.0572 after correction. The Ratio of minimum to maximum transmission is 0.9125. The λ/2 correction factor is Not present.	θmax = 14.1°, θmin = 1.3°
Tmin = 0.679, Tmax = 0.744	h = −11→11
71940 measured reflections	k = −24→24
3003 independent reflections	l = −78→78

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.038	H-atom parameters constrained
wR(F^2) = 0.101	w = 1/[σ^2(Fo^2) + (0.0406P)^2 + 34.8474P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max = 0.003
3003 reflections	Δρmax = 0.24 e Å^−3
182 parameters	Δρmin = −0.35 e Å^−3
0 restraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ni1	0.625000	0.625000	0.625000	0.04067 (18)
S1	0.69450 (6)	0.36619 (3)	0.55243 (2)	0.04071 (17)
O1	0.8373 (3)	0.625000	0.625000	0.0516 (6)
H1A	0.894404	0.598282	0.618539	0.077*	0.5
H1B	0.894404	0.651728	0.631461	0.077*	0.5
N1	0.6147 (2)	0.55723 (8)	0.60271 (2)	0.0427 (5)
C1	0.4434 (2)	0.37571 (8)	0.50540 (3)	0.0304 (4)
C2	0.5265 (2)	0.37187 (9)	0.48673 (3)	0.0313 (4)
C3	0.6345 (2)	0.41236 (10)	0.48373 (3)	0.0374 (5)
H3	0.654322	0.442890	0.493497	0.045*
C4	0.7138 (2)	0.40856 (11)	0.46660 (3)	0.0429 (5)
H4	0.786664	0.436669	0.464695	0.051*
C5	0.6866 (2)	0.36392 (11)	0.45232 (3)	0.0448 (6)
H5	0.740550	0.361419	0.440614	0.054*
C6	0.5810 (2)	0.32320 (11)	0.45521 (3)	0.0425 (6)
H6	0.562657	0.292385	0.445483	0.051*
C7	0.5012 (2)	0.32680 (10)	0.47225 (3)	0.0361 (5)
H7	0.428759	0.298379	0.474065	0.043*
C8	0.5217 (2)	0.38195 (9)	0.52441 (3)	0.0297 (4)
C9	0.4959 (2)	0.42861 (9)	0.53887 (3)	0.0304 (4)
H9	0.425832	0.458481	0.537506	0.036*
C10	0.5814 (2)	0.42645 (9)	0.55492 (3)	0.0333 (5)
C11	0.6289 (2)	0.34549 (10)	0.52962 (3)	0.0359 (5)
C12	0.6935 (3)	0.29337 (11)	0.51819 (3)	0.0466 (6)
H12A	0.739974	0.265557	0.527485	0.070*
H12B	0.759262	0.310249	0.508675	0.070*
H12C	0.623433	0.270366	0.510954	0.070*
C13	0.5909 (2)	0.46964 (9)	0.57174 (3)	0.0357 (5)
C14	0.5086 (3)	0.52164 (11)	0.57268 (3)	0.0470 (6)
H14	0.441750	0.528277	0.562710	0.056*
C15	0.5231 (3)	0.56346 (11)	0.58788 (3)	0.0517 (7)
H15	0.465677	0.598740	0.587995	0.062*
C16	0.6937 (3)	0.50695 (11)	0.60192 (3)	0.0456 (6)
H16	0.759081	0.501350	0.612154	0.055*
C17	0.6857 (3)	0.46272 (10)	0.58710 (3)	0.0434 (5)
H17	0.744254	0.427821	0.587333	0.052*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0749 (4)	0.0320 (3)	0.0152 (3)	0.000	0.000	0.000
S1	0.0508 (4)	0.0410 (3)	0.0303 (3)	0.0145 (2)	−0.0087 (2)	−0.0056 (2)
O1	0.0743 (17)	0.0511 (14)	0.0296 (11)	0.000	0.000	−0.0008 (10)
N1	0.0746 (14)	0.0342 (10)	0.0193 (8)	0.0059 (9)	−0.0073 (8)	0.0001 (7)
C1	0.0473 (11)	0.0226 (10)	0.0212 (9)	0.0067 (9)	0.0000 (8)	0.0005 (7)
C2	0.0433 (12)	0.0285 (10)	0.0220 (9)	0.0111 (8)	−0.0001 (8)	0.0010 (7)
C3	0.0476 (13)	0.0349 (11)	0.0295 (10)	0.0062 (9)	0.0029 (9)	−0.0004 (8)
C4	0.0466 (13)	0.0466 (14)	0.0354 (11)	0.0069 (10)	0.0072 (10)	0.0068 (9)
C5	0.0518 (14)	0.0574 (15)	0.0250 (10)	0.0202 (12)	0.0038 (10)	0.0032 (9)
C6	0.0541 (14)	0.0497 (14)	0.0236 (10)	0.0204 (11)	−0.0054 (9)	−0.0074 (9)
C7	0.0470 (13)	0.0360 (11)	0.0252 (10)	0.0104 (9)	−0.0032 (9)	−0.0024 (8)
C8	0.0411 (11)	0.0276 (10)	0.0202 (9)	0.0028 (8)	0.0018 (8)	0.0009 (7)
C9	0.0440 (12)	0.0255 (10)	0.0216 (9)	0.0052 (8)	−0.0003 (8)	0.0010 (7)
C10	0.0472 (12)	0.0308 (11)	0.0219 (9)	0.0045 (9)	0.0006 (8)	0.0013 (7)
C11	0.0445 (12)	0.0352 (11)	0.0279 (10)	0.0071 (9)	−0.0028 (9)	−0.0044 (8)
C12	0.0597 (15)	0.0399 (13)	0.0401 (12)	0.0202 (11)	−0.0073 (11)	−0.0085 (10)
C13	0.0543 (14)	0.0320 (11)	0.0207 (9)	0.0025 (9)	−0.0026 (9)	0.0005 (8)
C14	0.0694 (16)	0.0457 (13)	0.0258 (10)	0.0174 (11)	−0.0139 (10)	−0.0068 (9)
C15	0.0872 (19)	0.0425 (13)	0.0254 (11)	0.0236 (13)	−0.0109 (11)	−0.0055 (9)
C16	0.0695 (16)	0.0429 (13)	0.0243 (10)	0.0098 (12)	−0.0117 (10)	−0.0013 (9)
C17	0.0666 (15)	0.0369 (12)	0.0266 (11)	0.0121 (11)	−0.0085 (10)	−0.0019 (8)

Geometric parameters (Å, º)

Ni1—O1^i	2.093 (3)	C5—C6	1.377 (4)
Ni1—O1	2.093 (3)	C6—H6	0.9500
Ni1—N1	2.0955 (17)	C6—C7	1.390 (3)
Ni1—N1^ii	2.0957 (17)	C7—H7	0.9500
Ni1—N1^iii	2.0957 (17)	C8—C9	1.422 (3)
Ni1—N1^i	2.0957 (17)	C8—C11	1.364 (3)
S1—C10	1.723 (2)	C9—H9	0.9500
S1—C11	1.721 (2)	C9—C10	1.369 (3)
O1—H1A	0.9159	C10—C13	1.467 (3)
O1—H1B	0.9160	C11—C12	1.504 (3)
N1—C15	1.350 (3)	C12—H12A	0.9800
N1—C16	1.338 (3)	C12—H12B	0.9800
C1—C1^iv	1.349 (4)	C12—H12C	0.9800
C1—C2	1.499 (3)	C13—C14	1.388 (3)
C1—C8	1.497 (3)	C13—C17	1.399 (3)
C2—C3	1.393 (3)	C14—H14	0.9500
C2—C7	1.398 (3)	C14—C15	1.370 (3)
C3—H3	0.9500	C15—H15	0.9500
C3—C4	1.392 (3)	C16—H16	0.9500
C4—H4	0.9500	C16—C17	1.382 (3)
C4—C5	1.386 (3)	C17—H17	0.9500
C5—H5	0.9500
O1^i—Ni1—O1	180.0	C5—C6—C7	120.6 (2)
O1^i—Ni1—N1^ii	87.21 (6)	C7—C6—H6	119.7
O1—Ni1—N1^i	87.21 (6)	C2—C7—H7	119.7
O1—Ni1—N1^iii	87.21 (6)	C6—C7—C2	120.6 (2)
O1^i—Ni1—N1	87.21 (6)	C6—C7—H7	119.7
O1—Ni1—N1^ii	92.79 (6)	C9—C8—C1	123.51 (17)
O1—Ni1—N1	92.79 (6)	C11—C8—C1	124.48 (17)
O1^i—Ni1—N1^iii	92.79 (6)	C11—C8—C9	111.97 (17)
O1^i—Ni1—N1^i	92.79 (6)	C8—C9—H9	123.2
N1^i—Ni1—N1^iii	174.42 (12)	C10—C9—C8	113.69 (18)
N1^ii—Ni1—N1^i	91.29 (9)	C10—C9—H9	123.2
N1^ii—Ni1—N1^iii	88.98 (9)	C9—C10—S1	110.40 (14)
N1—Ni1—N1^ii	174.42 (12)	C9—C10—C13	128.50 (19)
N1—Ni1—N1^iii	91.29 (9)	C13—C10—S1	120.95 (16)
N1—Ni1—N1^i	88.98 (9)	C8—C11—S1	111.66 (15)
C11—S1—C10	92.25 (10)	C8—C11—C12	129.10 (19)
Ni1—O1—H1A	128.0	C12—C11—S1	119.24 (16)
Ni1—O1—H1B	128.0	C11—C12—H12A	109.5
H1A—O1—H1B	104.1	C11—C12—H12B	109.5
C15—N1—Ni1	119.22 (15)	C11—C12—H12C	109.5
C16—N1—Ni1	124.60 (14)	H12A—C12—H12B	109.5
C16—N1—C15	116.17 (18)	H12A—C12—H12C	109.5
C1^iv—C1—C2	123.04 (11)	H12B—C12—H12C	109.5
C1^iv—C1—C8	121.21 (11)	C14—C13—C10	120.86 (18)
C8—C1—C2	115.75 (17)	C14—C13—C17	116.36 (19)
C3—C2—C1	120.23 (17)	C17—C13—C10	122.72 (19)
C3—C2—C7	118.30 (18)	C13—C14—H14	119.8
C7—C2—C1	121.44 (19)	C15—C14—C13	120.5 (2)
C2—C3—H3	119.6	C15—C14—H14	119.8
C4—C3—C2	120.7 (2)	N1—C15—C14	123.5 (2)
C4—C3—H3	119.6	N1—C15—H15	118.2
C3—C4—H4	119.9	C14—C15—H15	118.2
C5—C4—C3	120.2 (2)	N1—C16—H16	118.0
C5—C4—H4	119.9	N1—C16—C17	123.9 (2)
C4—C5—H5	120.2	C17—C16—H16	118.0
C6—C5—C4	119.6 (2)	C13—C17—H17	120.2
C6—C5—H5	120.2	C16—C17—C13	119.6 (2)
C5—C6—H6	119.7	C16—C17—H17	120.2
Ni1—N1—C15—C14	−179.9 (2)	C7—C2—C3—C4	1.0 (3)
Ni1—N1—C16—C17	−179.90 (19)	C8—C1—C2—C3	−45.3 (2)
S1—C10—C13—C14	173.51 (18)	C8—C1—C2—C7	132.57 (19)
S1—C10—C13—C17	−3.6 (3)	C8—C9—C10—S1	−0.4 (2)
N1—C16—C17—C13	0.3 (4)	C8—C9—C10—C13	175.0 (2)
C1^iv—C1—C2—C3	134.1 (3)	C9—C8—C11—S1	2.0 (2)
C1^iv—C1—C2—C7	−48.0 (3)	C9—C8—C11—C12	−176.7 (2)
C1^iv—C1—C8—C9	−51.0 (3)	C9—C10—C13—C14	−1.4 (4)
C1^iv—C1—C8—C11	131.6 (3)	C9—C10—C13—C17	−178.6 (2)
C1—C2—C3—C4	178.94 (18)	C10—S1—C11—C8	−1.95 (18)
C1—C2—C7—C6	−178.71 (18)	C10—S1—C11—C12	176.94 (19)
C1—C8—C9—C10	−178.77 (18)	C10—C13—C14—C15	−176.5 (2)
C1—C8—C11—S1	179.73 (16)	C10—C13—C17—C16	176.6 (2)
C1—C8—C11—C12	1.0 (4)	C11—S1—C10—C9	1.33 (17)
C2—C1—C8—C9	128.5 (2)	C11—S1—C10—C13	−174.45 (18)
C2—C1—C8—C11	−49.0 (3)	C11—C8—C9—C10	−1.1 (3)
C2—C3—C4—C5	−0.5 (3)	C13—C14—C15—N1	−0.6 (4)
C3—C2—C7—C6	−0.8 (3)	C14—C13—C17—C16	−0.6 (3)
C3—C4—C5—C6	−0.2 (3)	C15—N1—C16—C17	0.0 (4)
C4—C5—C6—C7	0.4 (3)	C16—N1—C15—C14	0.2 (4)
C5—C6—C7—C2	0.1 (3)	C17—C13—C14—C15	0.8 (4)

Symmetry codes: (i) −x+5/4, −y+5/4, z; (ii) x, −y+5/4, −z+5/4; (iii) −x+5/4, y, −z+5/4; (iv) −x+3/4, −y+3/4, z.

(dte-9)

Crystal data

C68H56N4O2S4Zn·2(NO3)	Dx = 1.193 Mg m^−3
Mr = 1278.79	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Fddd	Cell parameters from 9836 reflections
a = 9.8296 (5) Å	θ = 2.3–29.9°
b = 21.4844 (12) Å	µ = 0.52 mm^−1
c = 67.400 (4) Å	T = 90 K
V = 14233.7 (13) Å^3	Prism, colourless
Z = 8	0.16 × 0.16 × 0.02 mm
F(000) = 5312

Data collection

Bruker APEX-II CCD diffractometer	4767 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.048
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1353 before and 0.0536 after correction. The Ratio of minimum to maximum transmission is 0.8796. The λ/2 correction factor is Not present.	θmax = 30.6°, θmin = 2.0°
Tmin = 0.656, Tmax = 0.746	h = −13→14
47600 measured reflections	k = −30→30
5466 independent reflections	l = −96→75

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.086	H-atom parameters constrained
wR(F^2) = 0.227	w = 1/[σ^2(Fo^2) + (0.0791P)^2 + 179.9462P] where P = (Fo^2 + 2Fc^2)/3
S = 1.21	(Δ/σ)max = 0.001
5466 reflections	Δρmax = 1.09 e Å^−3
243 parameters	Δρmin = −0.50 e Å^−3
86 restraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.625000	0.625000	0.625000	0.0291 (2)
S1	0.69323 (9)	0.36467 (4)	0.55203 (2)	0.0246 (2)
O1	0.8446 (5)	0.625000	0.625000	0.0403 (10)
H1A	0.888873	0.651473	0.614628	0.060*	0.5
H1B	0.888873	0.584528	0.621473	0.060*	0.5
N1	0.6128 (4)	0.55515 (14)	0.60233 (4)	0.0318 (7)
C1	0.4440 (3)	0.37558 (14)	0.50519 (4)	0.0165 (5)
C2	0.5269 (3)	0.37173 (14)	0.48664 (4)	0.0183 (6)
C3	0.6350 (3)	0.41246 (16)	0.48369 (5)	0.0238 (6)
H3	0.655270	0.443094	0.493416	0.029*
C4	0.7136 (4)	0.40860 (18)	0.46660 (5)	0.0285 (7)
H4	0.786604	0.436894	0.464639	0.034*
C5	0.6857 (4)	0.36339 (19)	0.45232 (5)	0.0307 (8)
H5	0.739719	0.360681	0.440655	0.037*
C6	0.5801 (4)	0.32299 (18)	0.45524 (5)	0.0288 (8)
H6	0.561027	0.292199	0.445514	0.035*
C7	0.5001 (3)	0.32634 (16)	0.47227 (5)	0.0223 (6)
H7	0.427427	0.297792	0.474123	0.027*
C8	0.5216 (3)	0.38186 (14)	0.52409 (4)	0.0170 (5)
C9	0.4945 (3)	0.42826 (14)	0.53851 (4)	0.0164 (5)
H9	0.424084	0.458274	0.537181	0.020*
C10	0.5802 (3)	0.42551 (14)	0.55463 (4)	0.0182 (5)
C11	0.6288 (3)	0.34465 (15)	0.52929 (4)	0.0218 (6)
C12	0.6932 (4)	0.29264 (18)	0.51781 (5)	0.0318 (8)
H12A	0.761667	0.309694	0.508740	0.048*
H12B	0.623268	0.270717	0.510155	0.048*
H12C	0.736809	0.263525	0.527017	0.048*
C13	0.5894 (3)	0.46829 (15)	0.57147 (4)	0.0202 (6)
C14	0.5054 (4)	0.52045 (18)	0.57239 (5)	0.0313 (8)
H14	0.438540	0.527312	0.562451	0.038*
C15	0.5201 (5)	0.56204 (18)	0.58781 (5)	0.0370 (10)
H15	0.461953	0.597323	0.588205	0.044*
C16	0.6924 (4)	0.50497 (17)	0.60165 (5)	0.0305 (8)
H16	0.758085	0.499420	0.611842	0.037*
C17	0.6841 (4)	0.46034 (16)	0.58673 (5)	0.0280 (7)
H17	0.742018	0.424939	0.586919	0.034*
N2	1.0701 (7)	0.5278 (4)	0.59290 (12)	0.060 (3)	0.335 (6)
O2	1.0161 (9)	0.5791 (4)	0.59596 (15)	0.040 (3)	0.335 (6)
O3	1.0170 (13)	0.4793 (5)	0.5998 (2)	0.093 (5)	0.335 (6)
O4	1.1779 (11)	0.5245 (5)	0.5831 (2)	0.089 (5)	0.335 (6)
N2A	1.1391 (17)	0.5768 (9)	0.6006 (2)	0.131 (14)	0.165 (6)
O2A	1.0148 (17)	0.5638 (15)	0.6010 (4)	0.084 (9)	0.165 (6)
O3A	1.224 (2)	0.5413 (9)	0.6085 (3)	0.060 (6)	0.165 (6)
O4A	1.178 (2)	0.6252 (10)	0.5922 (3)	0.086 (8)	0.165 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0573 (6)	0.0211 (4)	0.0090 (3)	0.000	0.000	0.000
S1	0.0237 (4)	0.0293 (4)	0.0208 (4)	0.0144 (3)	−0.0074 (3)	−0.0050 (3)
O1	0.056 (3)	0.039 (2)	0.0257 (18)	0.000	0.000	0.0051 (17)
N1	0.059 (2)	0.0218 (13)	0.0144 (11)	0.0088 (14)	−0.0098 (13)	−0.0023 (10)
C1	0.0210 (14)	0.0167 (12)	0.0119 (11)	0.0090 (10)	−0.0001 (10)	−0.0014 (10)
C2	0.0201 (13)	0.0216 (13)	0.0133 (11)	0.0118 (11)	0.0009 (10)	0.0009 (10)
C3	0.0242 (15)	0.0253 (15)	0.0217 (14)	0.0096 (12)	0.0038 (12)	0.0003 (12)
C4	0.0224 (16)	0.0354 (18)	0.0277 (16)	0.0077 (13)	0.0091 (13)	0.0069 (14)
C5	0.0289 (17)	0.044 (2)	0.0187 (14)	0.0211 (16)	0.0064 (13)	0.0051 (14)
C6	0.0317 (18)	0.0395 (19)	0.0153 (13)	0.0198 (15)	−0.0033 (12)	−0.0055 (13)
C7	0.0222 (15)	0.0269 (15)	0.0179 (13)	0.0129 (12)	−0.0026 (11)	−0.0045 (11)
C8	0.0195 (13)	0.0172 (12)	0.0144 (12)	0.0070 (10)	0.0008 (10)	−0.0010 (10)
C9	0.0177 (13)	0.0184 (12)	0.0130 (11)	0.0073 (10)	−0.0014 (10)	−0.0010 (9)
C10	0.0220 (14)	0.0193 (13)	0.0132 (12)	0.0060 (11)	−0.0011 (10)	0.0002 (10)
C11	0.0222 (14)	0.0262 (15)	0.0171 (13)	0.0110 (12)	−0.0046 (11)	−0.0043 (11)
C12	0.0359 (19)	0.0334 (18)	0.0260 (16)	0.0242 (16)	−0.0084 (14)	−0.0108 (14)
C13	0.0277 (16)	0.0223 (14)	0.0107 (11)	0.0045 (12)	−0.0025 (11)	−0.0002 (10)
C14	0.043 (2)	0.0335 (18)	0.0174 (14)	0.0183 (16)	−0.0130 (14)	−0.0069 (13)
C15	0.061 (3)	0.0301 (17)	0.0203 (16)	0.0198 (18)	−0.0122 (16)	−0.0073 (13)
C16	0.045 (2)	0.0290 (16)	0.0169 (14)	0.0083 (15)	−0.0113 (14)	−0.0027 (12)
C17	0.0388 (19)	0.0260 (15)	0.0193 (14)	0.0086 (14)	−0.0112 (14)	−0.0041 (12)
N2	0.046 (6)	0.083 (7)	0.051 (7)	0.019 (5)	0.007 (5)	0.007 (5)
O2	0.034 (5)	0.070 (6)	0.017 (5)	0.024 (4)	0.000 (3)	0.014 (4)
O3	0.070 (8)	0.109 (8)	0.100 (11)	0.004 (6)	0.010 (8)	0.022 (7)
O4	0.066 (7)	0.072 (8)	0.128 (12)	0.010 (6)	0.045 (8)	−0.008 (8)
N2A	0.077 (12)	0.169 (19)	0.15 (3)	0.017 (12)	0.004 (10)	0.057 (19)
O2A	0.071 (11)	0.15 (2)	0.031 (15)	0.019 (12)	0.013 (9)	−0.017 (14)
O3A	0.053 (11)	0.077 (14)	0.052 (12)	−0.013 (9)	−0.005 (9)	−0.025 (9)
O4A	0.087 (15)	0.128 (16)	0.042 (11)	0.033 (13)	0.033 (10)	−0.005 (11)

Geometric parameters (Å, º)

Zn1—O1^i	2.158 (5)	C7—H7	0.9500
Zn1—O1	2.158 (5)	C8—C9	1.418 (4)
Zn1—N1	2.145 (3)	C8—C11	1.368 (4)
Zn1—N1^ii	2.145 (3)	C9—H9	0.9500
Zn1—N1^i	2.145 (3)	C9—C10	1.376 (4)
Zn1—N1^iii	2.145 (3)	C10—C13	1.463 (4)
S1—C10	1.724 (3)	C11—C12	1.500 (4)
S1—C11	1.714 (3)	C12—H12A	0.9800
O1—H1A	1.0010	C12—H12B	0.9800
O1—H1B	1.0012	C12—H12C	0.9800
N1—C15	1.345 (5)	C13—C14	1.393 (5)
N1—C16	1.333 (5)	C13—C17	1.398 (4)
C1—C1^iv	1.356 (6)	C14—H14	0.9500
C1—C2	1.494 (4)	C14—C15	1.379 (5)
C1—C8	1.491 (4)	C15—H15	0.9500
C2—C3	1.391 (5)	C16—H16	0.9500
C2—C7	1.400 (4)	C16—C17	1.392 (5)
C3—H3	0.9500	C17—H17	0.9500
C3—C4	1.389 (5)	N2—O2	1.2407
C4—H4	0.9500	N2—O3	1.2538
C4—C5	1.395 (6)	N2—O4	1.2511
C5—H5	0.9500	N2A—O2A	1.2530
C5—C6	1.367 (6)	N2A—O3A	1.2509
C6—H6	0.9500	N2A—O4A	1.2418
C6—C7	1.393 (5)
O1—Zn1—O1^i	180.0	C6—C7—C2	120.0 (3)
N1^iii—Zn1—O1	93.21 (11)	C6—C7—H7	120.0
N1^ii—Zn1—O1^i	93.21 (11)	C9—C8—C1	123.6 (2)
N1—Zn1—O1^i	86.78 (11)	C11—C8—C1	124.1 (3)
N1^iii—Zn1—O1^i	86.79 (11)	C11—C8—C9	112.3 (3)
N1^ii—Zn1—O1	86.79 (11)	C8—C9—H9	123.3
N1—Zn1—O1	93.22 (11)	C10—C9—C8	113.3 (3)
N1^i—Zn1—O1^i	93.21 (11)	C10—C9—H9	123.3
N1^i—Zn1—O1	86.79 (11)	C9—C10—S1	110.3 (2)
N1^iii—Zn1—N1	173.6 (2)	C9—C10—C13	128.5 (3)
N1^ii—Zn1—N1^i	173.6 (2)	C13—C10—S1	121.0 (2)
N1^iii—Zn1—N1^ii	89.14 (16)	C8—C11—S1	111.6 (2)
N1^ii—Zn1—N1	91.22 (16)	C8—C11—C12	128.9 (3)
N1^i—Zn1—N1	89.14 (16)	C12—C11—S1	119.5 (2)
N1^iii—Zn1—N1^i	91.22 (16)	C11—C12—H12A	109.5
C11—S1—C10	92.46 (15)	C11—C12—H12B	109.5
Zn1—O1—H1A	115.8	C11—C12—H12C	109.5
Zn1—O1—H1B	115.8	H12A—C12—H12B	109.5
H1A—O1—H1B	97.9	H12A—C12—H12C	109.5
C15—N1—Zn1	118.6 (2)	H12B—C12—H12C	109.5
C16—N1—Zn1	123.8 (2)	C14—C13—C10	120.2 (3)
C16—N1—C15	117.5 (3)	C14—C13—C17	117.4 (3)
C1^iv—C1—C2	122.96 (17)	C17—C13—C10	122.3 (3)
C1^iv—C1—C8	120.90 (16)	C13—C14—H14	120.2
C8—C1—C2	116.1 (3)	C15—C14—C13	119.5 (3)
C3—C2—C1	120.1 (3)	C15—C14—H14	120.2
C3—C2—C7	118.9 (3)	N1—C15—C14	123.3 (3)
C7—C2—C1	121.0 (3)	N1—C15—H15	118.4
C2—C3—H3	119.8	C14—C15—H15	118.4
C4—C3—C2	120.4 (3)	N1—C16—H16	118.4
C4—C3—H3	119.8	N1—C16—C17	123.2 (3)
C3—C4—H4	119.8	C17—C16—H16	118.4
C3—C4—C5	120.3 (4)	C13—C17—H17	120.4
C5—C4—H4	119.8	C16—C17—C13	119.1 (3)
C4—C5—H5	120.3	C16—C17—H17	120.4
C6—C5—C4	119.4 (3)	O2—N2—O3	119.9
C6—C5—H5	120.3	O2—N2—O4	120.0
C5—C6—H6	119.5	O4—N2—O3	120.1
C5—C6—C7	121.0 (3)	O3A—N2A—O2A	120.1
C7—C6—H6	119.5	O4A—N2A—O2A	119.8
C2—C7—H7	120.0	O4A—N2A—O3A	120.0
Zn1—N1—C15—C14	178.9 (4)	C7—C2—C3—C4	1.0 (5)
Zn1—N1—C16—C17	−179.4 (3)	C8—C1—C2—C3	−45.3 (4)
S1—C10—C13—C14	174.1 (3)	C8—C1—C2—C7	132.9 (3)
S1—C10—C13—C17	−3.5 (5)	C8—C9—C10—S1	−0.8 (4)
N1—C16—C17—C13	0.9 (6)	C8—C9—C10—C13	174.8 (3)
C1^iv—C1—C2—C3	133.8 (4)	C9—C8—C11—S1	1.7 (4)
C1^iv—C1—C2—C7	−48.0 (5)	C9—C8—C11—C12	−176.9 (4)
C1^iv—C1—C8—C9	−50.0 (5)	C9—C10—C13—C14	−1.1 (6)
C1^iv—C1—C8—C11	131.5 (4)	C9—C10—C13—C17	−178.7 (4)
C1—C2—C3—C4	179.2 (3)	C10—S1—C11—C8	−1.9 (3)
C1—C2—C7—C6	−179.0 (3)	C10—S1—C11—C12	176.9 (3)
C1—C8—C9—C10	−179.2 (3)	C10—C13—C14—C15	−176.6 (4)
C1—C8—C11—S1	−179.7 (2)	C10—C13—C17—C16	176.1 (3)
C1—C8—C11—C12	1.7 (6)	C11—S1—C10—C9	1.5 (3)
C2—C1—C8—C9	129.1 (3)	C11—S1—C10—C13	−174.4 (3)
C2—C1—C8—C11	−49.4 (4)	C11—C8—C9—C10	−0.6 (4)
C2—C3—C4—C5	−0.7 (5)	C13—C14—C15—N1	0.1 (7)
C3—C2—C7—C6	−0.8 (4)	C14—C13—C17—C16	−1.5 (6)
C3—C4—C5—C6	0.2 (5)	C15—N1—C16—C17	0.3 (6)
C4—C5—C6—C7	−0.1 (5)	C16—N1—C15—C14	−0.8 (7)
C5—C6—C7—C2	0.4 (5)	C17—C13—C14—C15	1.1 (6)

Symmetry codes: (i) −x+5/4, −y+5/4, z; (ii) −x+5/4, y, −z+5/4; (iii) x, −y+5/4, −z+5/4; (iv) −x+3/4, −y+3/4, z.

(dte-10)

Crystal data

C68H56CdN4O2S4·2(NO3)	Dx = 1.211 Mg m^−3
Mr = 1325.82	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Fddd	Cell parameters from 9035 reflections
a = 9.8116 (12) Å	θ = 2.2–28.2°
b = 21.432 (3) Å	µ = 0.47 mm^−1
c = 69.162 (8) Å	T = 90 K
V = 14543 (3) Å^3	Prism, colourless
Z = 8	0.14 × 0.14 × 0.02 mm
F(000) = 5456

Data collection

Bruker APEX-II CCD diffractometer	4453 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.048
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1205 before and 0.0583 after correction. The Ratio of minimum to maximum transmission is 0.9130. The λ/2 correction factor is Not present.	θmax = 28.3°, θmin = 2.0°
Tmin = 0.681, Tmax = 0.746	h = −13→13
66341 measured reflections	k = −28→28
4548 independent reflections	l = −92→92

Refinement

Refinement on F^2	Primary atom site location: heavy-atom method
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.093	H-atom parameters constrained
wR(F^2) = 0.233	w = 1/[σ^2(Fo^2) + (0.0494P)^2 + 496.5558P] where P = (Fo^2 + 2Fc^2)/3
S = 1.27	(Δ/σ)max < 0.001
4548 reflections	Δρmax = 1.41 e Å^−3
220 parameters	Δρmin = −0.86 e Å^−3
47 restraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cd1	0.625000	0.125000	0.125000	0.0289 (2)
S1	0.69287 (16)	0.38556 (8)	0.19940 (2)	0.0385 (4)
O1	0.3879 (9)	0.125000	0.125000	0.060 (2)
H1A	0.345510	0.106703	0.134500	0.091*	0.5
H1B	0.345405	0.112388	0.114670	0.091*	0.5
N1	0.6058 (6)	0.1998 (2)	0.14891 (6)	0.0333 (12)
C1	0.4439 (4)	0.3743 (2)	0.24506 (6)	0.0160 (8)
C2	0.5264 (5)	0.3780 (2)	0.26316 (7)	0.0201 (9)
C3	0.6344 (6)	0.3366 (3)	0.26614 (9)	0.0321 (12)
H3	0.654196	0.305723	0.256678	0.038*
C4	0.7133 (7)	0.3400 (3)	0.28281 (10)	0.0419 (17)
H4	0.786398	0.311593	0.284685	0.050*
C5	0.6857 (7)	0.3847 (4)	0.29666 (9)	0.0443 (18)
H5	0.738763	0.386912	0.308126	0.053*
C6	0.5804 (7)	0.4261 (3)	0.29365 (8)	0.0376 (16)
H6	0.561938	0.457264	0.303059	0.045*
C7	0.5007 (6)	0.4230 (3)	0.27710 (7)	0.0264 (11)
H7	0.428271	0.451795	0.275313	0.032*
C8	0.5223 (5)	0.3681 (2)	0.22681 (7)	0.0215 (10)
C9	0.4928 (5)	0.3219 (2)	0.21232 (6)	0.0174 (9)
H9	0.421401	0.292155	0.213481	0.021*
C10	0.5782 (5)	0.3250 (2)	0.19664 (7)	0.0213 (10)
C11	0.6308 (6)	0.4049 (3)	0.22176 (8)	0.0284 (12)
C12	0.6965 (7)	0.4562 (3)	0.23306 (9)	0.0419 (17)
H12A	0.758008	0.438307	0.242747	0.063*
H12B	0.626061	0.480976	0.239554	0.063*
H12C	0.748531	0.483117	0.224286	0.063*
C13	0.5864 (5)	0.2838 (2)	0.17991 (7)	0.0225 (10)
C14	0.4995 (7)	0.2333 (3)	0.17820 (9)	0.0428 (18)
H14	0.431426	0.226395	0.187726	0.051*
C15	0.5111 (9)	0.1926 (3)	0.16264 (9)	0.053 (2)
H15	0.449640	0.158443	0.161726	0.063*
C16	0.6890 (7)	0.2480 (3)	0.15051 (8)	0.0346 (14)
H16	0.757387	0.253303	0.140926	0.042*
C17	0.6822 (7)	0.2909 (3)	0.16533 (9)	0.0377 (15)
H17	0.743129	0.325387	0.165549	0.045*
O2	0.2336 (9)	0.1657 (4)	0.09506 (11)	0.038 (2)	0.5
O3	0.0886 (12)	0.2175 (7)	0.0788 (2)	0.077 (4)	0.5
O4	0.2339 (15)	0.2642 (7)	0.0966 (2)	0.082 (4)	0.5
N2	0.1828 (12)	0.2153 (5)	0.09059 (18)	0.062 (3)	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0568 (6)	0.0216 (4)	0.0083 (3)	0.000	0.000	0.000
S1	0.0347 (8)	0.0485 (9)	0.0322 (7)	−0.0273 (7)	0.0194 (6)	−0.0191 (6)
O1	0.056 (5)	0.099 (7)	0.027 (3)	0.000	0.000	−0.007 (4)
N1	0.050 (3)	0.032 (2)	0.0178 (19)	−0.009 (2)	0.011 (2)	−0.0046 (18)
C1	0.011 (2)	0.022 (2)	0.0151 (19)	−0.0053 (17)	−0.0002 (16)	−0.0012 (17)
C2	0.020 (2)	0.024 (2)	0.0165 (19)	−0.0096 (19)	−0.0050 (18)	0.0013 (18)
C3	0.027 (3)	0.029 (3)	0.039 (3)	−0.009 (2)	−0.016 (3)	0.005 (2)
C4	0.036 (3)	0.044 (4)	0.046 (4)	−0.014 (3)	−0.026 (3)	0.018 (3)
C5	0.041 (4)	0.065 (5)	0.027 (3)	−0.031 (3)	−0.014 (3)	0.017 (3)
C6	0.039 (3)	0.059 (4)	0.015 (2)	−0.031 (3)	0.005 (2)	−0.005 (2)
C7	0.023 (3)	0.038 (3)	0.019 (2)	−0.014 (2)	0.008 (2)	−0.004 (2)
C8	0.021 (2)	0.021 (2)	0.023 (2)	−0.0045 (19)	−0.0016 (19)	−0.0060 (18)
C9	0.014 (2)	0.022 (2)	0.016 (2)	−0.0049 (17)	0.0007 (17)	−0.0007 (17)
C10	0.020 (2)	0.027 (2)	0.017 (2)	−0.0083 (19)	0.0031 (18)	−0.0033 (18)
C11	0.020 (2)	0.040 (3)	0.026 (2)	−0.014 (2)	0.008 (2)	−0.011 (2)
C12	0.042 (4)	0.049 (4)	0.034 (3)	−0.033 (3)	0.016 (3)	−0.022 (3)
C13	0.023 (2)	0.027 (2)	0.017 (2)	−0.004 (2)	0.0017 (19)	−0.0034 (18)
C14	0.050 (4)	0.053 (4)	0.025 (3)	−0.033 (3)	0.025 (3)	−0.016 (3)
C15	0.079 (6)	0.049 (4)	0.030 (3)	−0.040 (4)	0.029 (3)	−0.018 (3)
C16	0.038 (3)	0.040 (3)	0.025 (3)	−0.014 (3)	0.016 (2)	−0.011 (2)
C17	0.035 (3)	0.046 (3)	0.032 (3)	−0.021 (3)	0.018 (3)	−0.019 (3)
O2	0.027 (4)	0.065 (5)	0.021 (4)	0.010 (4)	0.004 (3)	0.018 (3)
O3	0.051 (6)	0.094 (9)	0.084 (8)	0.008 (6)	−0.030 (6)	0.016 (7)
O4	0.064 (8)	0.092 (7)	0.091 (9)	−0.001 (6)	−0.015 (7)	0.004 (6)
N2	0.039 (6)	0.082 (6)	0.064 (7)	0.005 (5)	−0.015 (5)	0.015 (5)

Geometric parameters (Å, º)

Cd1—O1^i	2.327 (9)	C5—C6	1.377 (11)
Cd1—O1	2.327 (9)	C6—H6	0.9500
Cd1—N1	2.311 (5)	C6—C7	1.387 (8)
Cd1—N1^ii	2.311 (5)	C7—H7	0.9500
Cd1—N1^i	2.311 (5)	C8—C9	1.439 (6)
Cd1—N1^iii	2.311 (5)	C8—C11	1.370 (7)
S1—C10	1.728 (5)	C9—H9	0.9500
S1—C11	1.713 (5)	C9—C10	1.372 (6)
O1—H1A^iii	0.87 (8)	C10—C13	1.458 (7)
O1—H1A	0.8707	C11—C12	1.496 (7)
O1—H1B	0.8701	C12—H12A	0.9800
O1—H1B^iii	0.87 (8)	C12—H12B	0.9800
N1—C15	1.337 (8)	C12—H12C	0.9800
N1—C16	1.321 (8)	C13—C14	1.383 (8)
C1—C1^iv	1.352 (9)	C13—C17	1.387 (7)
C1—C2	1.493 (6)	C14—H14	0.9500
C1—C8	1.484 (6)	C14—C15	1.391 (8)
C2—C3	1.398 (8)	C15—H15	0.9500
C2—C7	1.387 (7)	C16—H16	0.9500
C3—H3	0.9500	C16—C17	1.380 (8)
C3—C4	1.391 (8)	C17—H17	0.9500
C4—H4	0.9500	O2—N2	1.214 (10)
C4—C5	1.381 (11)	O3—N2	1.235 (10)
C5—H5	0.9500	O4—N2	1.235 (11)
O1^i—Cd1—O1	180.0	C6—C5—H5	120.4
N1^iii—Cd1—O1^i	94.68 (15)	C5—C6—H6	119.5
N1^iii—Cd1—O1	85.32 (15)	C5—C6—C7	121.1 (6)
N1—Cd1—O1	85.32 (15)	C7—C6—H6	119.5
N1—Cd1—O1^i	94.68 (15)	C2—C7—C6	120.3 (6)
N1^ii—Cd1—O1^i	85.32 (15)	C2—C7—H7	119.8
N1^ii—Cd1—O1	94.68 (15)	C6—C7—H7	119.8
N1^i—Cd1—O1	94.68 (15)	C9—C8—C1	123.3 (4)
N1^i—Cd1—O1^i	85.32 (15)	C11—C8—C1	124.6 (4)
N1^iii—Cd1—N1	170.6 (3)	C11—C8—C9	112.0 (4)
N1^ii—Cd1—N1^i	170.6 (3)	C8—C9—H9	123.4
N1^iii—Cd1—N1^i	92.2 (2)	C10—C9—C8	113.2 (4)
N1^ii—Cd1—N1	92.2 (2)	C10—C9—H9	123.4
N1^i—Cd1—N1	88.6 (2)	C9—C10—S1	110.4 (4)
N1^iii—Cd1—N1^ii	88.6 (2)	C9—C10—C13	129.1 (5)
C11—S1—C10	92.8 (2)	C13—C10—S1	120.4 (4)
Cd1—O1—H1A^iii	119 (3)	C8—C11—S1	111.5 (4)
Cd1—O1—H1A	118.5	C8—C11—C12	128.7 (5)
Cd1—O1—H1B	118.6	C12—C11—S1	119.7 (4)
Cd1—O1—H1B^iii	119 (3)	C11—C12—H12A	109.5
H1A—O1—H1A^iii	123.0	C11—C12—H12B	109.5
H1A^iii—O1—H1B^iii	104.5	C11—C12—H12C	109.5
H1A—O1—H1B^iii	44.9	H12A—C12—H12B	109.5
H1A—O1—H1B	104.5	H12A—C12—H12C	109.5
H1B—O1—H1A^iii	44.9	H12B—C12—H12C	109.5
H1B—O1—H1B^iii	122.8	C14—C13—C10	120.5 (5)
C15—N1—Cd1	119.0 (4)	C14—C13—C17	116.2 (5)
C16—N1—Cd1	123.5 (4)	C17—C13—C10	123.2 (5)
C16—N1—C15	117.4 (5)	C13—C14—H14	119.8
C1^iv—C1—C2	122.7 (3)	C13—C14—C15	120.5 (5)
C1^iv—C1—C8	121.4 (3)	C15—C14—H14	119.8
C8—C1—C2	115.9 (4)	N1—C15—C14	122.3 (6)
C3—C2—C1	120.1 (5)	N1—C15—H15	118.9
C7—C2—C1	121.5 (5)	C14—C15—H15	118.9
C7—C2—C3	118.4 (5)	N1—C16—H16	118.2
C2—C3—H3	119.7	N1—C16—C17	123.7 (5)
C4—C3—C2	120.7 (6)	C17—C16—H16	118.2
C4—C3—H3	119.7	C13—C17—H17	120.0
C3—C4—H4	119.9	C16—C17—C13	120.0 (5)
C5—C4—C3	120.2 (7)	C16—C17—H17	120.0
C5—C4—H4	119.9	O2—N2—O3	120.6 (12)
C4—C5—H5	120.4	O2—N2—O4	119.3 (11)
C6—C5—C4	119.3 (5)	O4—N2—O3	119.8 (12)
Cd1—N1—C15—C14	175.5 (7)	C7—C2—C3—C4	0.7 (8)
Cd1—N1—C16—C17	−176.6 (6)	C8—C1—C2—C3	−45.7 (7)
S1—C10—C13—C14	176.5 (5)	C8—C1—C2—C7	132.6 (5)
S1—C10—C13—C17	−1.3 (8)	C8—C9—C10—S1	−1.1 (6)
N1—C16—C17—C13	1.8 (12)	C8—C9—C10—C13	175.1 (5)
C1^iv—C1—C2—C3	133.6 (7)	C9—C8—C11—S1	2.0 (6)
C1^iv—C1—C2—C7	−48.0 (8)	C9—C8—C11—C12	−177.5 (7)
C1^iv—C1—C8—C9	−48.7 (9)	C9—C10—C13—C14	0.6 (9)
C1^iv—C1—C8—C11	131.7 (7)	C9—C10—C13—C17	−177.2 (6)
C1—C2—C3—C4	179.1 (5)	C10—S1—C11—C8	−2.3 (5)
C1—C2—C7—C6	−178.9 (5)	C10—S1—C11—C12	177.3 (6)
C1—C8—C9—C10	179.8 (5)	C10—C13—C14—C15	−177.4 (7)
C1—C8—C11—S1	−178.3 (4)	C10—C13—C17—C16	176.2 (6)
C1—C8—C11—C12	2.1 (11)	C11—S1—C10—C9	1.9 (5)
C2—C1—C8—C9	130.7 (5)	C11—S1—C10—C13	−174.7 (5)
C2—C1—C8—C11	−48.9 (7)	C11—C8—C9—C10	−0.6 (7)
C2—C3—C4—C5	−0.1 (9)	C13—C14—C15—N1	0.6 (14)
C3—C2—C7—C6	−0.5 (8)	C14—C13—C17—C16	−1.7 (10)
C3—C4—C5—C6	−0.7 (9)	C15—N1—C16—C17	−0.7 (11)
C4—C5—C6—C7	0.9 (9)	C16—N1—C15—C14	−0.5 (13)
C5—C6—C7—C2	−0.3 (8)	C17—C13—C14—C15	0.5 (11)

Symmetry codes: (i) −x+5/4, −y+1/4, z; (ii) −x+5/4, y, −z+1/4; (iii) x, −y+1/4, −z+1/4; (iv) −x+3/4, −y+3/4, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···O2^iii	0.87	1.85	2.709 (9)	167
O1—H1B···O2	0.87	2.09	2.709 (9)	128

Symmetry code: (iii) x, −y+1/4, −z+1/4.

(dte-11)

Crystal data

C34H26CuIN2S2·CH2Cl2	Z = 2
Mr = 802.05	F(000) = 800
Triclinic, P1	Dx = 1.629 Mg m^−3
a = 9.496 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.032 (3) Å	Cell parameters from 4741 reflections
c = 17.380 (5) Å	θ = 2.2–26.4°
α = 86.772 (8)°	µ = 1.93 mm^−1
β = 84.163 (9)°	T = 90 K
γ = 83.443 (9)°	Plate, yellow
V = 1634.7 (8) Å^3	0.14 × 0.06 × 0.01 mm

Data collection

Bruker APEX-II CCD diffractometer	3988 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.070
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1372 before and 0.0661 after correction. The Ratio of minimum to maximum transmission is 0.7738. The λ/2 correction factor is Not present.	θmax = 24.7°, θmin = 2.1°
Tmin = 0.577, Tmax = 0.745	h = −11→11
15927 measured reflections	k = −11→11
5512 independent reflections	l = −20→20

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.055	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.139	w = 1/[σ^2(Fo^2) + (0.0674P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max < 0.001
5512 reflections	Δρmax = 1.56 e Å^−3
392 parameters	Δρmin = −0.99 e Å^−3
0 restraints

Special details

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

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

	x	y	z	Uiso*/Ueq
Cu1	0.41700 (9)	0.12901 (8)	0.50322 (5)	0.0214 (2)
S1	0.62638 (19)	0.49354 (18)	0.82463 (11)	0.0241 (4)
S2	0.03898 (18)	0.63303 (17)	0.81059 (11)	0.0226 (4)
N1	0.4511 (6)	0.2638 (6)	0.5809 (3)	0.0223 (14)
N2	−0.2566 (6)	0.8206 (6)	0.5668 (3)	0.0213 (13)
C1	0.4401 (7)	0.8717 (6)	0.8420 (4)	0.0179 (15)
C2	0.5479 (7)	0.9672 (6)	0.8523 (4)	0.0193 (16)
C3	0.6710 (7)	0.9624 (7)	0.8003 (4)	0.0255 (17)
H3	0.685409	0.899801	0.760471	0.031*
C4	0.7724 (8)	1.0503 (7)	0.8075 (5)	0.0292 (18)
H4	0.855406	1.047667	0.771916	0.035*
C5	0.7541 (8)	1.1396 (7)	0.8648 (4)	0.0286 (18)
H5	0.825275	1.196981	0.869704	0.034*
C6	0.6326 (8)	1.1468 (8)	0.9156 (4)	0.0303 (18)
H6	0.618760	1.210915	0.954599	0.036*
C7	0.5299 (8)	1.0600 (7)	0.9096 (4)	0.0265 (17)
H7	0.446737	1.064514	0.945104	0.032*
C8	0.4977 (7)	0.7322 (7)	0.8211 (4)	0.0203 (16)
C9	0.4569 (7)	0.6683 (7)	0.7574 (4)	0.0198 (16)
H9	0.393938	0.711781	0.722425	0.024*
C10	0.5175 (7)	0.5366 (6)	0.7510 (4)	0.0182 (15)
C11	0.5932 (7)	0.6516 (7)	0.8623 (4)	0.0217 (16)
C12	0.6591 (8)	0.6793 (8)	0.9335 (4)	0.037 (2)
H12A	0.607 (4)	0.655 (5)	0.973 (2)	0.056*
H12B	0.667 (5)	0.763 (4)	0.9342 (16)	0.056*