Structural consequences of weak inter­actions in di­spiro­oxindole derivatives

Spiro scaffolds are being increasingly utilized in drug discovery due to their inherent three-dimensionality and structural variations, resulting in new syn­thetic routes to introduce spiro building blocks into more pharmaceutically active mol­ecules. Multicomponent cascade reactions, involving the in situ generation of carbonyl ylides from α-diazo­carbonyl compounds and aldehydes, and 1,3-dipolar cyclo­additon with 3-aryl­ideneoxindoles gave a novel class of di­spiro­oxindole derivatives, namely 1,1′′-dibenzyl-5′-(4-chloro­phen­yl)-4′-phenyl-4′,5′-di­hydro­dispiro­[indoline-3,2′-furan-3′,3′′-indoline]-2,2′′-dione, C₄₄H₃₃ClN₂O₃, (I), 1′′-acetyl-1-benzyl-5′-(4-chloro­phen­yl)-4′-phenyl-4′,5′-di­hydro­dispiro­[in­dol­ine-3,2′-furan-3′,3′′-indoline]-2,2′′-dione, C₃₉H₂₉ClN₂O₄, (II), 1′′-acetyl-1-benzyl-4′,5′-diphenyl-4′,5′-di­hydro­dispiro­[indoline-3,2′-furan-3′,3′′-indoline]-2,2′′-dione, C₃₉H₃₀N₂O₄, (III), and 1′′-acetyl-1-benzyl-4′,5′-diphenyl-4′,5′-di­hydro­dispiro­[indoline-3,2′-furan-3′,3′′-indoline]-2,2′′-dione aceto­nitrile hemisolvate, C₃₉H₃₀N₂O₄·0.5C₂H₃N, (IV). All four compounds exist as racemic mixtures of the SSSR and RRRS stereoisomers. In these structures, the two H atoms of the di­hydro­furan ring and the two substituted oxindole rings are in a trans orientation, facilitating intra­molecular C—H...O and π–π inter­actions. These weak inter­actions play a prominent role in the structural stability and aid the highly regio- and diastereoselective synthesis. In each of the four structures, the mol­ecular assembly in the crystal is also governed by weak noncovalent inter­actions. Compound (IV) is the solvated analogue of (III) and the two compounds show similar structural features.

S1. Introduction

\ Oxindole is the core structure in a variety of natural products and drugs. Oxindole derivatives (Klein & Taylor, 2011) have demonstrated significant potential for use in a wide range of biological applications such as NMDA antagonist (Kang et al., 2002), calcium channel blockers (Swensen et al., 2012) anti­angiogenic (Whatmore et al., 2002), anti­cancer (Peddibhotla, 2009) and analgesic effects (Abbadie et al., 2010). The heterocyclic spiro­oxindole ring system is a recurring structural element that has been identified in numerous naturally occurring substances (Williams & Cox, 2003), characterized by highly pronounced biological properties, and pharmacologically active compounds. These spiro-fused ring systems display stereochemical and structural complexities that continue to challenge the synthetic chemist and as a consequence, a number of methods have been reported for the preparation of spiro­oxindole-fused heterocycles (Jadidi et al., 2009; Badillo et al., 2011; Esmaeili et al., 2011; Kiruthika et al., 2011). Isatin is probably one of the most commonly used reagents for constructing spiro­oxindoles in many reactions such as 1,3-dipolar cyclo­addition, Morita–Baylis–Hillman reaction and other condensation reactions (Hong & Wang, 2013; Shi et al., 2012). Over the past few years, multicomponent reactions based on the versatile reactivity of isatins have emerged as efficient methods for the synthesis of various spiro­oxindoles (Basavaiah & Reddy, 2007; Cao et al., 2014). Reddy et al. (2015) reported a domino three-component synthesis of di­spiro­oxindoles through [3+2] cyclo­addition of carbonyl ylides with 3-aryl­ideneoxindoles. In continuation of our previous studies on di­spiro­oxindoles (Ravikumar et al., 2015a,b), we report herein the structural studies of new benzyl and acetyl derivatives, namely 1,1''-di­benzyl-5'-(4-chloro­phenyl)-4'-phenyl-4',5'-di­hydro­dispiro­[indoline-3,\ 2'-furan-3',3''-indoline]-2,2''-dione, (I), 1''-acetyl-1-benzyl-5'-(4-chloro­phenyl)-4'-phenyl-4',5'-\ di­hydro­dispiro­[indoline-3,2'-furan-3',3''-indoline]-2,2''-dione, (II), 1''-acetyl-1-benzyl-4',5'-di­phenyl-4',5'-di­hydro­dispiro­[indoline-3,2'-furan-\ 3',3''-indoline]-2,2''-dione, (III), and 1''-acetyl-1-benzyl-4',5'-di­phenyl-4',5'-di­hydro­dispiro­[indoline-3,2'-furan-\ 3',3''-indoline]-2,2''-dione aceto­nitrile hemisolvate, (IV). The primary goal for the X-ray analyses of the title compounds was to confirm the stereochemistries of the molecules and to obtain detailed information on the structural conformation that may be useful in understanding the chemical reactivity.

S2. Experimental

S2.1. Synthesis and crystallization

The syntheses of compounds (I), (II) and (III) has been described by Reddy et al. (2015). Colourless well-shaped crystals were grown by dissolving 20 mg of (I), (II) and (III) in a methanol–di­chloro­methane mixture (20 ml, 1:1 v/v), followed by slow evaporation of the solvent mixture under ambient conditions over a period of 3–4 d. Crystals of (IV) were obtained by slow evaporation of a solution of compound (III) in aceto­nitrile (10 ml).

S2.2. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 1. Crystal data, data collection and structure refinement details are summarized in Table 1. All C-bound H atoms of (I), (II), (III) and (IV) were located in difference density maps but were positioned geometrically and included as riding atoms, with C—H = 0.93–0.98 Å and with U_iso(H) values of 1.5U_eq(C) for methyl H atoms and 1.2U_eq(C) otherwise. The site-occupancy factors of disordered atoms N3/C40/C41 of the aceto­nitrile solvent molecule of (IV) refined to 0.654 (19) and 0.346 (19). The C—C and C—N distances of the disordered groups were restrainted to 1.55 (2)and 1.15 (2) Å, respectively. A similarity restraint (the command SIMU within SHELXL2014; Sheldrick, 2015) was applied to N3—C40—C41. Owing to poor quality and diffraction ability of the crystal, the data set of (III) contains a large number of weak high-angle reflections, which accounts for the high K values in the analysis of variance. Hence, the SHEL command was used to cut off the weak high-angle reflections.

S3. Results and discussion

The title compounds (I)–(IV) were produced through a three-component coupling reaction between α-diazo­amide, aldehyde and 3-aryl­ideneoxindole using a catalytic amount of Rh₂(OAc)₄ in a one-pot synthesis. The reaction proceeds via an in situ carbonyl ylide formation followed by 1,3-dipolar cyclo­addition, creating a central heterocyclic furan ring with the simultaneous formation of four contiguous chiral centres (C7, C9, C10 and C11), of which two (C7 and C11) are spiro all-carbon quaternary centres. The presence of four chiral centres leads to the existence of as many as 16 stereoisomers, of which four pairs are enanti­omers (nonsuperimposable mirror-image relationship), whilst the remaining four pairs are diastereomers (nonsuperimposable nonmirror-image relationship). Compounds (I)–(IV) crystallize in centrosymmetric space groups as racemic mixtures (SSSR and RRRS).

As shown in Table 1, compounds (I)–(IV) crystallize in the same triclinic system and the space group P1 with diverse cell dimensions. Compound (IV) is an aceto­nitrile solvate of (III). Apart from (I), compounds (II)–(IV) crystallize with two molecules in the asymmetric unit (Figs. 1–4). A common numbering system has been used for all the structures. The values of the geometrical parameters when applicable to two molecules in (II)–(IV) are denoted as molecule A/molecule B. The four substituents of the central di­hydro­furan ring are arranged in an all-trans configuration, thus avoiding steric hindrance between the aryl groups. The bond lengths (Allen et al., 1987) and angles in all four structures are in agreement with similar structures reported in the literature (Ravikumar et al., 2015b; Girgis et al., 2015). The di­hydro­furan ring adopts an envelope conformation, with atom O2 as the flap in (I), (II), (III) (molecule A) and (IV) (molecule B), while it is twisted on the C9—O2 bond in (III) (molecule B) and (IV) (molecule A). The puckering parameter Φ is 357.4 (4) in (I), 358.1 (4)/191.7 (4) in (II), 185.3 (5)/334.1 (4) in (III) and 332.5 (3)/2.1 (3) in (IV). The expected Φ (Cremer & Pople, 1975) is k × 36° for envelope and k × 36 + 18° for a twisted conformation, where k is an integer.

As reported by Reddy et al. (2015), the [3+2] cyclo­addition reaction can result in two possible di­spiro­cyclic regioisomers, with spiro­centres either at the 1,2-positions (C7 and C11) or at the 1,3-positions (C7 and C10) of the di­hydro­furan ring. Title structures (I)–(IV) confirm the exclusive formation of the 1,2-isomer. The two asymmetric H atoms of di­hydro­furan (H9 and H10) are in a trans orientation in all four structures [H9—C9—C10—H10 = -152° for (I), 145/-154° for (II), 149/-169° for (III) and 171/-150° for (IV)]. Also, the two oxindole rings at the 1,2-positions are in a trans orientation and facilitate the two carbonyl O atoms to participate in intra­molecular C9—H9···O1 and C10—H10···O3 inter­actions with the trans-related H9 and H10 atoms of the di­hydro­furan ring. The t trans orientation also provide C5—H5···O3 and C13—H13···O1 inter­actions between the oxindole rings. Furthermore, the two oxindole rings show a closer proximity to one another, resulting in possible π–π contacts. The distances between the centroids of the pyrrolone rings (N1/C1/C6/C7/C8 and N2/C11/C12/C17/C18) of oxindole are 3.1720 (11) Å in (I), 3.0261 (15)/3.0424 (15) Å in (II), 3.0444 (18)/3.0861 (19) Å in (III) and 3.0430 (13)/3.0451 (12) Å in (IV). The combination of C—H···O and π–π inter­actions facilitates the positioning of the oxindole rings in all the four structures, as also seen in previous structures (Ravikumar et al., 2015b).

The C9 and C10 phenyl rings on the di­hydro­furan ring are twisted to be nearly orthogonal to each other. The dihedral angles between the planes of the phenyl rings are 69.28 (13)° in (I), 80.52 (14)/80.85 (13)° in (II), 75.41 (17)/84.71 (16)° in (III) and 82.68 (11)/75.98 (12)° in (IV). In (II)–(IV), the planar orientation of the acetyl group of the oxindole is governed by an intra­molecular C16—H16···O4 inter­action. The benzyl group at atom N1 of the oxindole ring, substituted at C7 of the di­hydro­furan ring, plays an inter­esting role in all the four structures. The benzyl ring is oriented in such a way that it participates in an intra­molecular C33—H ···π inter­action with the adjacent oxindole phenyl ring (C12–C17), substituted at atom C11 of the di­hydro­furan ring. The presence of a benzyl group in (I) instead of the acetyl group in (II)–(IV) forms a C38—H38A···O3 inter­action. An overlay of (I)–(IV), superimposing the C atoms of the di­hydro­furan ring (Fig. 5), reveals significant dissimilarities in their conformations.

The 1,3-dipolar cyclo­addition reaction involves bond formation between 4π electrons 1,3-dipole (carbonyl ylide) and 2π electrons dipolarophile [(E)-aryl­ideneoxindole] systems. Depending on the nature of rea­cta­nts, the reaction is favored by HOMO–LUMO energy gap (HOMO is the highest occupied molecular orbital and LUMO is the lowest unoccupied molecular orbital) between frontier molecular orbitals (FMO), i.e. HOMO(dipole)–LUMO(dipolarophile) or LUMO(dipole)–HOMO(dipolarophile), or a combination of both. A smaller HOMO–LUMO energy gap normally indicates higher reactivity. Computational calculations were performed for the above said two rea­ctant systems separately, in the absence of the Rh catalyst, using the density functional theory (DFT) methods performed at the B3LYP hybrid exchange correlation functional level (Becke, 1993; Lee et al., 1988) using the 6-31G(d,p) basis set (Bauschlicher & Partridge, 1995) as implemented in GAUSSIAN03 (Frisch et al. , 2004). These calculations are only a rough approximation, suggesting the cyclo­adduct formation between the HOMO of carbonyl ylide and the LUMO of (E)-aryl­ideneoxindole since the HOMO–LUMO energy gap (ΔE = 2.75 eV) is found to be smaller than that of the LUMO of carbonyl ylide and the HOMO of (E)-aryl­ideneoxindole (ΔE = 3.02 eV).

An attempt has been made to rationalize the diastereoselectivity observed in compounds (I)–(IV). The in-situ-generated carbonyl ylide can exist in an equilibrium between the E and Z forms. The presence of the C9—H9···O1 inter­action seen in (I)–(IV) suggests that the [3+2] cyclo­addition reaction might have taken place between the E form of the carbonyl ylide and aryl­ideneoxindole. Computational studies also indicated that the E form of the carbonyl ylide is more stable than the Z form by 4.27 kcal mol^-1, stabilized by an intra­molecular C—H···O inter­action. Further, the E form of the carbonyl ylide can add to the aryl­ideneoxindole in two possible ways, either in an exo or an endo fashion, as schematically depicted in Fig. 6. This would lead to an enanti­omerically related exo and endo cyclo­adducts (RRRS and SSSR) as observed in (I)–(IV). The closeness of the oxindole rings could provide secondary stabilizing inter­actions, e.g. π–π and C—H···O, in both the endo and exo forms. In describing the diastereoselective synthesis of 1,2-di­amines, Wang et al. (2003) suggested the importance of intra­molecular inter­actions and the presence of π–π inter­actions. The present structures show a trans orientation of the oxindole rings and the H atoms of the di­hydro­furan ring, facilitating C—H···O and π–π inter­actions which support the role of weak inter­actions in promoting both the regio- and diastereoselectivity of di­spiro­oxindoles.

The molecular assembly in (I)–(IV) is governed by the weak inter­actions (Tables 2–5), as noticed in the prototype oxindole polymorphic systems (Flakus & Hachula, 2011). In (I), two inversion-related di­spiroxindole molecules are linked by symmetry-related C31—H31A···O2ⁱ (see Table 2 for the symmetry code) inter­actions between di­hydro­furan O and benzyl CH atoms to form a cyclic centrosymmetric dimer characterized by an R₂²(12) motif (Etter, 1990; Etter et al., 1990; Bernstein et al., 1995). The dimers are inter­connected by two independent C3—H3···Cg1ⁱⁱ and C27—H27···Cg2ⁱⁱⁱ inter­actions (Cg1 is the centroid of the C32–C37 ring and Cg2 is the centroid of the C1–C6 ring) to form a one-dimensional ribbon along the a axis (Fig. 7). The oxindole rings linked by π–π inter­actions [3.8870 (14)/4.0703 (16) Å for the centroid–centroid distance between the N1/C1/C6/C7/C8 and C1–C6 rings] form centrosymmetric dimers (A···A and B···B) in (II). Adjacent dimers are linked by C15A—H15A···Cg3 inter­actions involving oxindole and phenyl rings (Cg3 is centroid of the C19B–C24B ring) to form a one-dimensional chain diagonally along the ab plane. Further, a C27B—H27B···O1Aⁱ (see Table 3 for symmetry code) inter­action between chloro­phenyl and oxindole rings links these chains and extends the molecules into a two-dimensional network (Fig. 8). In (III), the combination of π–π inter­actions between oxindole rings [3.9256 (19) Å between the centroids of the C12A–C17A and C12B–C117B rings], C31B—H31C···Cg3^iv (Cg3 is a centroid of the C25A—C30A ring; see Table 4 for symmetry code) and C24A—H24A···Cg2ⁱⁱⁱ (Cg2 is the centroid of the C32B–C37B ring) inter­actions between benzyl and phenyl rings, form a cyclic tetra­mer. A centrosymmetric C27A—H27A···O1Aⁱ inter­action between phenyl and oxindole rings inter­connect cyclic tetra­mers extending into a one-dimensional ribbon along the b axis. A C3A—H3A···Cg1ⁱⁱ (Cg1 is the centroid of the C19B–C24B ring) inter­action between oxindole and phenyl rings completes a two-dimensional network (Fig. 9).

In (IV), molecules A and B, form independent C—H···O hydrogen-bonded dimers (A···A and B···B) between acetyl and benzyl (C34A—H34A···O4Aⁱⁱ; see Table 5 for the symmetry code), and phenyl and oxindole rings (C27B—H27B···O1Bⁱ). The dimers of molecule A are extended into a one-dimensional ribbon along the a axis by a C39A—H39C···Cg2^iv (Cg2 is the centroid of the C32A–C37A ring) inter­action between acetyl and benzyl rings. Molecule B acts as bridging linker between two parallel one-dimensioni ribbons of molecule A, through a C3—H3B···Cg1ⁱⁱⁱ (Cg1 is the centroid of the C19A–C24A ring) inter­action between oxindole and phenyl rings and a C24B—H24B···.Cg2^iv inter­action between phenyl and benzyl rings, extending the ribbons into a two-dimensional network (Fig. 10). The aceto­nitrile solvent molecule appears to play only a space-filling role; it is not involved in any inter­action and is instead disordered.

In conclusion, the crystal structures of di­spiroxindole derivatives have revealed salient features for understanding the diastereoselectivity of the [3+2] cyclo­addition reaction occurring during the synthesis of these compounds. Weak inter­actions, viz. C—H···O, π–π and C—H···π, play a significant role in structural stability and molecular assembly.

Computing details

For all compounds, data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT (Bruker, 2001). Program(s) used to solve structure: SHELXS97 (Sheldrick, 2008) for (I), (IV); SHELXS97 (Sheldrick, 2015) for (II), (III). For all compounds, program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg & Putz, 2005) and Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).

Figures

	Fig. 1. The molecular conformation of (I) in the crystal, showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. The dashed lines indicate C—H···O interactions with atoms C9 and C10 as donors.
	Fig. 2. The molecular conformation of (II) in the crystal, showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. The dashed lines indicate C—H···O interactions with atoms C9 and C10 as donors.
	Fig. 3. The molecular conformation of (III) in the crystal, showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. The dashed lines indicate C—H···O interactions with atoms C9 and C10 as donors.
	Fig. 4. The molecular conformation of (IV) in the crystal, showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. The dashed lines indicate C—H···O interactions with atoms C9 and C10 as donors. The minor-diordered components N31/C401/C411 of the acetonitrile solvent have been omitted for clarity.
	Fig. 5. A superposition of the molecular conformations of (I) (red), (IIA) (yellow), (IIB) (blue), (IIIA) (green), (IIIB) (orange), (IVA) (cyan) and (IVB) (magenta). The overlay was made by a least-squares fit through atoms C7/C9/C10/C11 of the dihydrofuran ring. H atoms and the acetonitrile solvent molecule of (IV) have been omitted for clarity.
	Fig. 6. Schematic representation of exo and endo modes of the [3+2] cycloaddition between carbonyl ylide and arylideneoxindole.
	Fig. 7. A partial packing diagram for (I), showing the centrosymmeric C—H···O dimer formation and their propagation into a one-dimensional ribbon along the a axis through C—H···π interactions. Intermolecular interactions are shown as dashed lines and H atoms not involved in these interactions have been omitted for clarity. Ring centroids are indicated with solid circles. [Symmetry codes: (i) -x+2, -y+2, -z+1; (ii) -x+1, -y, -z+1; (iii) x-1, y, z.]
	Fig. 8. A partial packing diagram for (II), showing the centrosymmetric π–π dimers (A···A and B···B) linked by C—H···π into a one-dimensional chain diagonally along the ab plane. A C—H···O interaction links the parallel chains and forms a two-dimensional network. Intermolecular interactions are shown as dashed lines and H atoms not involved in these interactions have been omitted for clarity. Ring centroids are indicated with solid circles. [Symmetry codes: (i) x-1, y+1, z; (ii) -x+2, -y+1, -z+1; (iii) -x, -y+2, -z+2.]
	Fig. 9. Packing diagram for (III), showing the cyclic tetramer formation through the combination of π–π and C—H···π interactions. The extension of tetramer into a one-dimensional ribbon by C—H···O and into a two-dimensional network by C—H···π interactions is illustrated. Intermolecular interactions are shown as dashed lines and H atoms not involved in these interactions have been omitted for clarity. Ring centroids are indicated with solid circles. [Symmetry codes: (i) -x+1, -y+1, -z+2; (ii) x+1, y, z; (iii) x, y, z; (iv) -x+1, -y+2, -z+1.]
	Fig. 10. Packing diagram for (IV), showing C—H···O dimers (A···A and B···B), the propagation of dimers of molecule A into a one-dimensional ribbon and the bridging role of the molecule B dimer between two parallel one-dimensional ribbons. Intermolecular interactions are shown as dashed lines and H atoms not involved in these interactions have been omitted for clarity. Ring centroids are indicated with solid circles. [Symmetry codes: (i) -x, -y+1, -z+1; (ii) -x+2, -y+2, -z+1; (iii) x, y, z+1; (iv) x, y, z+1; (v) -x+1, -y+2, -z+1.]

(I) 1,1''-Dibenzyl-5'-(4-chlorophenyl)-4'-phenyl-4',5'-dihydrodispiro[indoline-3,2'-furan-3',3''-indoline]-2,2''-dione

Crystal data

C44H33ClN2O3	F(000) = 704
Mr = 673.17	Dx = 1.311 Mg m^−3
Triclinic, P1	Melting point: 462 K
a = 10.1099 (10) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.3367 (11) Å	Cell parameters from 6765 reflections
c = 17.0315 (17) Å	θ = 2.2–28.1°
α = 74.755 (2)°	µ = 0.16 mm^−1
β = 78.503 (2)°	T = 294 K
γ = 65.557 (2)°	Block, colorless
V = 1705.4 (3) Å^3	0.15 × 0.08 × 0.06 mm
Z = 2

Data collection

Bruker SMART APEX CCD area-detector diffractometer	6578 reflections with I > 2σ(I)
ω scans	Rint = 0.020
Absorption correction: multi-scan (SADABS; Bruker, 2001)	θmax = 28.3°, θmin = 2.0°
Tmin = 0.92, Tmax = 0.98	h = −13→13
20091 measured reflections	k = −15→14
8008 independent reflections	l = −22→22

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.066	H-atom parameters constrained
wR(F^2) = 0.155	w = 1/[σ^2(Fo^2) + (0.0604P)^2 + 0.5199P] where P = (Fo^2 + 2Fc^2)/3
S = 1.13	(Δ/σ)max = 0.001
8008 reflections	Δρmax = 0.32 e Å^−3
451 parameters	Δρmin = −0.17 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
C1	0.7853 (2)	0.98539 (19)	0.56546 (10)	0.0424 (4)
C2	0.7003 (2)	0.9799 (2)	0.51362 (12)	0.0510 (5)
H2	0.6244	1.0552	0.4913	0.061*
C3	0.7325 (2)	0.8577 (2)	0.49614 (13)	0.0568 (5)
H3	0.6768	0.8507	0.4615	0.068*
C4	0.8448 (2)	0.7467 (2)	0.52889 (13)	0.0571 (5)
H4	0.8666	0.6667	0.5143	0.069*
C5	0.9262 (2)	0.7524 (2)	0.58334 (12)	0.0491 (4)
H5	1.0013	0.6768	0.6061	0.059*
C6	0.89358 (19)	0.87246 (19)	0.60296 (10)	0.0401 (4)
C7	0.97125 (18)	0.91257 (18)	0.65156 (10)	0.0390 (4)
C8	0.9074 (2)	1.06524 (19)	0.62420 (10)	0.0426 (4)
C9	1.19816 (19)	0.86550 (19)	0.68953 (10)	0.0415 (4)
H9	1.2004	0.9540	0.6786	0.050*
C10	1.10768 (19)	0.84000 (19)	0.77221 (10)	0.0419 (4)
H10	1.1482	0.7441	0.7925	0.050*
C11	0.95038 (19)	0.87418 (18)	0.74903 (10)	0.0392 (4)
C12	0.81795 (19)	0.9682 (2)	0.79171 (10)	0.0430 (4)
C13	0.7773 (2)	1.0974 (2)	0.79902 (12)	0.0534 (5)
H13	0.8373	1.1436	0.7743	0.064*
C14	0.6456 (3)	1.1576 (3)	0.84378 (13)	0.0652 (6)
H14	0.6180	1.2446	0.8487	0.078*
C15	0.5558 (3)	1.0909 (3)	0.88073 (14)	0.0709 (7)
H15	0.4678	1.1336	0.9098	0.085*
C16	0.5944 (2)	0.9617 (3)	0.87530 (13)	0.0646 (6)
H16	0.5343	0.9158	0.9006	0.077*
C17	0.7259 (2)	0.9020 (2)	0.83089 (11)	0.0491 (5)
C18	0.9219 (2)	0.7450 (2)	0.77491 (11)	0.0458 (4)
C19	1.1263 (2)	0.9000 (2)	0.83660 (12)	0.0525 (5)
C20	1.1195 (3)	1.0282 (3)	0.82109 (16)	0.0700 (7)
H20	1.0962	1.0831	0.7704	0.084*
C21	1.1474 (3)	1.0756 (4)	0.8810 (2)	0.0936 (10)
H21	1.1422	1.1621	0.8703	0.112*
C22	1.1825 (3)	0.9950 (5)	0.9559 (2)	0.1032 (12)
H22	1.2010	1.0270	0.9958	0.124*
C23	1.1900 (3)	0.8687 (4)	0.97173 (18)	0.1010 (11)
H23	1.2146	0.8142	1.0223	0.121*
C24	1.1612 (3)	0.8206 (3)	0.91275 (14)	0.0731 (7)
H24	1.1653	0.7344	0.9244	0.088*
C25	1.35044 (19)	0.76256 (19)	0.68628 (10)	0.0415 (4)
C26	1.4692 (2)	0.7934 (2)	0.68647 (12)	0.0497 (5)
H26	1.4551	0.8799	0.6862	0.060*
C27	1.6089 (2)	0.6964 (2)	0.68711 (13)	0.0568 (5)
H27	1.6886	0.7176	0.6868	0.068*
C28	1.6286 (2)	0.5690 (2)	0.68822 (13)	0.0555 (5)
C29	1.5125 (2)	0.5354 (2)	0.68768 (13)	0.0541 (5)
H29	1.5273	0.4486	0.6881	0.065*
C30	1.3740 (2)	0.6329 (2)	0.68652 (11)	0.0480 (4)
H30	1.2950	0.6113	0.6859	0.058*
C31	0.6959 (2)	1.2332 (2)	0.55049 (12)	0.0511 (5)
H31A	0.7021	1.2448	0.4916	0.061*
H31B	0.7323	1.2933	0.5618	0.061*
C32	0.5377 (2)	1.26988 (19)	0.58486 (11)	0.0465 (4)
C33	0.4951 (2)	1.2084 (2)	0.66118 (13)	0.0602 (5)
H33	0.5644	1.1372	0.6914	0.072*
C34	0.3508 (3)	1.2519 (3)	0.69286 (16)	0.0778 (7)
H34	0.3233	1.2095	0.7442	0.093*
C35	0.2464 (3)	1.3579 (3)	0.64899 (19)	0.0786 (8)
H35	0.1494	1.3884	0.6712	0.094*
C36	0.2868 (3)	1.4174 (2)	0.57281 (17)	0.0676 (6)
H36	0.2169	1.4881	0.5427	0.081*
C37	0.4307 (2)	1.3732 (2)	0.54047 (14)	0.0556 (5)
H37	0.4567	1.4132	0.4880	0.067*
C38	0.7306 (3)	0.6702 (3)	0.86056 (14)	0.0673 (6)
H38A	0.7872	0.5907	0.8388	0.081*
H38B	0.6307	0.7005	0.8484	0.081*
C39	0.7333 (3)	0.6362 (2)	0.95236 (13)	0.0590 (5)
C40	0.8370 (3)	0.6445 (3)	0.98913 (15)	0.0720 (7)
H40	0.9066	0.6755	0.9574	0.086*
C41	0.8387 (4)	0.6067 (3)	1.07362 (17)	0.0852 (8)
H41	0.9094	0.6126	1.0982	0.102*
C42	0.7373 (4)	0.5613 (3)	1.12024 (17)	0.0889 (10)
H42	0.7387	0.5361	1.1767	0.107*
C43	0.6335 (4)	0.5524 (3)	1.08463 (18)	0.0904 (9)
H43	0.5649	0.5204	1.1168	0.108*
C44	0.6299 (3)	0.5909 (3)	1.00097 (16)	0.0764 (7)
H44	0.5575	0.5863	0.9771	0.092*
Cl1	1.80351 (7)	0.44690 (8)	0.68860 (6)	0.0992 (3)
N1	0.78866 (17)	1.09873 (15)	0.58347 (9)	0.0450 (4)
N2	0.78804 (19)	0.77128 (18)	0.81948 (10)	0.0524 (4)
O1	0.95298 (16)	1.14096 (14)	0.63705 (9)	0.0537 (3)
O2	1.12322 (13)	0.85615 (13)	0.62992 (7)	0.0430 (3)
O3	1.00378 (17)	0.63808 (15)	0.76013 (9)	0.0584 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0431 (9)	0.0532 (11)	0.0321 (8)	−0.0220 (8)	0.0014 (7)	−0.0086 (7)
C2	0.0475 (11)	0.0659 (13)	0.0399 (10)	−0.0233 (10)	−0.0097 (8)	−0.0047 (9)
C3	0.0597 (13)	0.0791 (15)	0.0455 (11)	−0.0356 (12)	−0.0110 (9)	−0.0159 (10)
C4	0.0656 (13)	0.0653 (13)	0.0531 (12)	−0.0312 (11)	−0.0058 (10)	−0.0225 (10)
C5	0.0475 (10)	0.0555 (12)	0.0463 (10)	−0.0198 (9)	−0.0034 (8)	−0.0143 (9)
C6	0.0394 (9)	0.0535 (11)	0.0304 (8)	−0.0219 (8)	0.0007 (7)	−0.0100 (7)
C7	0.0372 (9)	0.0512 (10)	0.0302 (8)	−0.0193 (8)	0.0006 (7)	−0.0100 (7)
C8	0.0445 (10)	0.0544 (11)	0.0316 (8)	−0.0235 (9)	0.0041 (7)	−0.0113 (8)
C9	0.0406 (9)	0.0542 (11)	0.0356 (9)	−0.0230 (8)	−0.0011 (7)	−0.0127 (8)
C10	0.0386 (9)	0.0553 (11)	0.0334 (9)	−0.0192 (8)	−0.0014 (7)	−0.0113 (8)
C11	0.0396 (9)	0.0515 (10)	0.0298 (8)	−0.0206 (8)	−0.0019 (7)	−0.0093 (7)
C12	0.0392 (9)	0.0591 (11)	0.0302 (8)	−0.0179 (8)	−0.0026 (7)	−0.0102 (8)
C13	0.0554 (12)	0.0621 (13)	0.0422 (10)	−0.0187 (10)	−0.0042 (9)	−0.0167 (9)
C14	0.0631 (14)	0.0719 (15)	0.0475 (12)	−0.0067 (12)	−0.0049 (10)	−0.0232 (11)
C15	0.0472 (12)	0.0950 (19)	0.0461 (12)	−0.0049 (12)	0.0036 (10)	−0.0179 (12)
C16	0.0446 (11)	0.0945 (19)	0.0443 (11)	−0.0250 (12)	0.0038 (9)	−0.0063 (11)
C17	0.0432 (10)	0.0686 (13)	0.0337 (9)	−0.0227 (9)	−0.0026 (7)	−0.0064 (8)
C18	0.0510 (11)	0.0589 (12)	0.0325 (9)	−0.0272 (10)	−0.0057 (8)	−0.0061 (8)
C19	0.0407 (10)	0.0829 (15)	0.0418 (10)	−0.0255 (10)	0.0005 (8)	−0.0258 (10)
C20	0.0709 (15)	0.0964 (19)	0.0645 (14)	−0.0460 (14)	0.0071 (12)	−0.0390 (13)
C21	0.0862 (19)	0.138 (3)	0.097 (2)	−0.066 (2)	0.0178 (17)	−0.072 (2)
C22	0.083 (2)	0.180 (4)	0.079 (2)	−0.054 (2)	0.0011 (16)	−0.080 (2)
C23	0.088 (2)	0.162 (3)	0.0582 (16)	−0.033 (2)	−0.0182 (14)	−0.0454 (19)
C24	0.0630 (14)	0.109 (2)	0.0450 (12)	−0.0238 (14)	−0.0088 (10)	−0.0243 (12)
C25	0.0406 (9)	0.0590 (11)	0.0296 (8)	−0.0237 (8)	0.0004 (7)	−0.0122 (7)
C26	0.0470 (10)	0.0613 (12)	0.0488 (11)	−0.0274 (9)	−0.0021 (8)	−0.0148 (9)
C27	0.0428 (11)	0.0782 (15)	0.0552 (12)	−0.0288 (10)	−0.0054 (9)	−0.0131 (11)
C28	0.0417 (10)	0.0682 (14)	0.0483 (11)	−0.0127 (10)	−0.0042 (8)	−0.0122 (10)
C29	0.0579 (12)	0.0554 (12)	0.0494 (11)	−0.0204 (10)	−0.0024 (9)	−0.0157 (9)
C30	0.0465 (10)	0.0619 (12)	0.0435 (10)	−0.0275 (9)	−0.0026 (8)	−0.0139 (9)
C31	0.0573 (12)	0.0505 (11)	0.0402 (10)	−0.0195 (9)	−0.0038 (9)	−0.0030 (8)
C32	0.0537 (11)	0.0479 (11)	0.0418 (10)	−0.0190 (9)	−0.0085 (8)	−0.0138 (8)
C33	0.0550 (12)	0.0776 (15)	0.0439 (11)	−0.0228 (11)	−0.0067 (9)	−0.0086 (10)
C34	0.0627 (15)	0.113 (2)	0.0576 (14)	−0.0375 (15)	0.0054 (12)	−0.0198 (14)
C35	0.0482 (13)	0.098 (2)	0.095 (2)	−0.0211 (13)	−0.0013 (13)	−0.0426 (17)
C36	0.0591 (14)	0.0591 (14)	0.0866 (18)	−0.0118 (11)	−0.0220 (13)	−0.0248 (13)
C37	0.0667 (14)	0.0487 (11)	0.0566 (12)	−0.0219 (10)	−0.0162 (10)	−0.0122 (9)
C38	0.0784 (16)	0.0913 (18)	0.0509 (12)	−0.0587 (14)	−0.0035 (11)	−0.0036 (11)
C39	0.0668 (14)	0.0601 (13)	0.0486 (11)	−0.0296 (11)	0.0022 (10)	−0.0057 (10)
C40	0.0768 (16)	0.0834 (17)	0.0564 (14)	−0.0349 (14)	−0.0057 (12)	−0.0085 (12)
C41	0.103 (2)	0.0760 (18)	0.0642 (16)	−0.0161 (16)	−0.0228 (16)	−0.0136 (13)
C42	0.126 (3)	0.0601 (16)	0.0488 (14)	−0.0142 (16)	0.0049 (16)	−0.0046 (12)
C43	0.111 (2)	0.0765 (18)	0.0643 (17)	−0.0380 (18)	0.0261 (17)	−0.0052 (14)
C44	0.0867 (18)	0.0753 (16)	0.0647 (15)	−0.0430 (15)	0.0129 (13)	−0.0054 (12)
Cl1	0.0510 (4)	0.0867 (5)	0.1342 (7)	−0.0032 (3)	−0.0095 (4)	−0.0188 (5)
N1	0.0481 (9)	0.0479 (9)	0.0379 (8)	−0.0186 (7)	−0.0049 (7)	−0.0059 (7)
N2	0.0540 (10)	0.0692 (11)	0.0401 (8)	−0.0357 (9)	0.0009 (7)	−0.0049 (8)
O1	0.0594 (8)	0.0579 (8)	0.0537 (8)	−0.0321 (7)	−0.0016 (6)	−0.0141 (6)
O2	0.0372 (6)	0.0621 (8)	0.0319 (6)	−0.0206 (6)	0.0001 (5)	−0.0134 (5)
O3	0.0706 (10)	0.0536 (9)	0.0530 (8)	−0.0264 (8)	−0.0027 (7)	−0.0124 (7)

Geometric parameters (Å, º)

C1—C2	1.377 (3)	C22—H22	0.9300
C1—C6	1.391 (3)	C23—C24	1.388 (4)
C1—N1	1.412 (2)	C23—H23	0.9300
C2—C3	1.386 (3)	C24—H24	0.9300
C2—H2	0.9300	C25—C26	1.383 (3)
C3—C4	1.373 (3)	C25—C30	1.388 (3)
C3—H3	0.9300	C26—C27	1.386 (3)
C4—C5	1.386 (3)	C26—H26	0.9300
C4—H4	0.9300	C27—C28	1.369 (3)
C5—C6	1.377 (3)	C27—H27	0.9300
C5—H5	0.9300	C28—C29	1.378 (3)
C6—C7	1.504 (2)	C28—Cl1	1.737 (2)
C7—O2	1.411 (2)	C29—C30	1.379 (3)
C7—C8	1.549 (3)	C29—H29	0.9300
C7—C11	1.596 (2)	C30—H30	0.9300
C8—O1	1.210 (2)	C31—N1	1.447 (2)
C8—N1	1.372 (2)	C31—C32	1.509 (3)
C9—O2	1.430 (2)	C31—H31A	0.9700
C9—C25	1.499 (3)	C31—H31B	0.9700
C9—C10	1.547 (2)	C32—C33	1.382 (3)
C9—H9	0.9800	C32—C37	1.388 (3)
C10—C19	1.511 (3)	C33—C34	1.376 (3)
C10—C11	1.580 (2)	C33—H33	0.9300
C10—H10	0.9800	C34—C35	1.382 (4)
C11—C12	1.515 (2)	C34—H34	0.9300
C11—C18	1.543 (3)	C35—C36	1.365 (4)
C12—C13	1.380 (3)	C35—H35	0.9300
C12—C17	1.394 (3)	C36—C37	1.376 (3)
C13—C14	1.392 (3)	C36—H36	0.9300
C13—H13	0.9300	C37—H37	0.9300
C14—C15	1.371 (4)	C38—N2	1.451 (3)
C14—H14	0.9300	C38—C39	1.512 (3)
C15—C16	1.375 (4)	C38—H38A	0.9700
C15—H15	0.9300	C38—H38B	0.9700
C16—C17	1.386 (3)	C39—C40	1.369 (3)
C16—H16	0.9300	C39—C44	1.385 (3)
C17—N2	1.401 (3)	C40—C41	1.391 (4)
C18—O3	1.211 (2)	C40—H40	0.9300
C18—N2	1.368 (2)	C41—C42	1.359 (5)
C19—C20	1.382 (3)	C41—H41	0.9300
C19—C24	1.387 (3)	C42—C43	1.360 (5)
C20—C21	1.392 (3)	C42—H42	0.9300
C20—H20	0.9300	C43—C44	1.379 (4)
C21—C22	1.374 (5)	C43—H43	0.9300
C21—H21	0.9300	C44—H44	0.9300
C22—C23	1.358 (5)
C2—C1—C6	121.94 (18)	C22—C23—H23	119.8
C2—C1—N1	128.07 (18)	C24—C23—H23	119.8
C6—C1—N1	109.76 (15)	C19—C24—C23	120.6 (3)
C1—C2—C3	117.25 (19)	C19—C24—H24	119.7
C1—C2—H2	121.4	C23—C24—H24	119.7
C3—C2—H2	121.4	C26—C25—C30	118.76 (18)
C4—C3—C2	121.36 (18)	C26—C25—C9	120.89 (17)
C4—C3—H3	119.3	C30—C25—C9	120.29 (16)
C2—C3—H3	119.3	C25—C26—C27	120.5 (2)
C3—C4—C5	120.9 (2)	C25—C26—H26	119.7
C3—C4—H4	119.6	C27—C26—H26	119.7
C5—C4—H4	119.6	C28—C27—C26	119.40 (19)
C6—C5—C4	118.54 (19)	C28—C27—H27	120.3
C6—C5—H5	120.7	C26—C27—H27	120.3
C4—C5—H5	120.7	C27—C28—C29	121.41 (19)
C5—C6—C1	119.81 (17)	C27—C28—Cl1	119.69 (17)
C5—C6—C7	130.70 (17)	C29—C28—Cl1	118.89 (18)
C1—C6—C7	108.81 (16)	C28—C29—C30	118.7 (2)
O2—C7—C6	109.39 (13)	C28—C29—H29	120.7
O2—C7—C8	112.61 (14)	C30—C29—H29	120.7
C6—C7—C8	101.82 (14)	C29—C30—C25	121.21 (18)
O2—C7—C11	105.24 (13)	C29—C30—H30	119.4
C6—C7—C11	118.86 (14)	C25—C30—H30	119.4
C8—C7—C11	109.14 (13)	N1—C31—C32	113.69 (16)
O1—C8—N1	126.35 (19)	N1—C31—H31A	108.8
O1—C8—C7	126.35 (17)	C32—C31—H31A	108.8
N1—C8—C7	107.30 (15)	N1—C31—H31B	108.8
O2—C9—C25	108.44 (14)	C32—C31—H31B	108.8
O2—C9—C10	104.79 (13)	H31A—C31—H31B	107.7
C25—C9—C10	112.21 (15)	C33—C32—C37	118.2 (2)
O2—C9—H9	110.4	C33—C32—C31	122.41 (18)
C25—C9—H9	110.4	C37—C32—C31	119.34 (18)
C10—C9—H9	110.4	C34—C33—C32	120.5 (2)
C19—C10—C9	113.09 (15)	C34—C33—H33	119.7
C19—C10—C11	120.40 (15)	C32—C33—H33	119.7
C9—C10—C11	104.92 (13)	C33—C34—C35	120.5 (2)
C19—C10—H10	105.8	C33—C34—H34	119.7
C9—C10—H10	105.8	C35—C34—H34	119.7
C11—C10—H10	105.8	C36—C35—C34	119.5 (2)
C12—C11—C18	102.01 (14)	C36—C35—H35	120.3
C12—C11—C10	119.47 (14)	C34—C35—H35	120.3
C18—C11—C10	107.05 (15)	C35—C36—C37	120.2 (2)
C12—C11—C7	116.58 (14)	C35—C36—H36	119.9
C18—C11—C7	109.11 (13)	C37—C36—H36	119.9
C10—C11—C7	102.16 (13)	C36—C37—C32	121.1 (2)
C13—C12—C17	118.41 (18)	C36—C37—H37	119.5
C13—C12—C11	133.17 (17)	C32—C37—H37	119.5
C17—C12—C11	108.41 (17)	N2—C38—C39	113.68 (19)
C12—C13—C14	119.2 (2)	N2—C38—H38A	108.8
C12—C13—H13	120.4	C39—C38—H38A	108.8
C14—C13—H13	120.4	N2—C38—H38B	108.8
C15—C14—C13	121.3 (2)	C39—C38—H38B	108.8
C15—C14—H14	119.4	H38A—C38—H38B	107.7
C13—C14—H14	119.4	C40—C39—C44	118.7 (2)
C14—C15—C16	120.7 (2)	C40—C39—C38	122.4 (2)
C14—C15—H15	119.6	C44—C39—C38	118.8 (2)
C16—C15—H15	119.6	C39—C40—C41	120.4 (3)
C15—C16—C17	117.8 (2)	C39—C40—H40	119.8
C15—C16—H16	121.1	C41—C40—H40	119.8
C17—C16—H16	121.1	C42—C41—C40	120.1 (3)
C16—C17—C12	122.6 (2)	C42—C41—H41	120.0
C16—C17—N2	127.3 (2)	C40—C41—H41	120.0
C12—C17—N2	110.12 (17)	C41—C42—C43	120.3 (3)
O3—C18—N2	125.42 (19)	C41—C42—H42	119.9
O3—C18—C11	126.54 (17)	C43—C42—H42	119.9
N2—C18—C11	108.02 (17)	C42—C43—C44	120.1 (3)
C20—C19—C24	118.5 (2)	C42—C43—H43	119.9
C20—C19—C10	122.68 (19)	C44—C43—H43	119.9
C24—C19—C10	118.6 (2)	C43—C44—C39	120.4 (3)
C19—C20—C21	120.3 (3)	C43—C44—H44	119.8
C19—C20—H20	119.9	C39—C44—H44	119.8
C21—C20—H20	119.9	C8—N1—C1	110.56 (16)
C22—C21—C20	120.2 (3)	C8—N1—C31	124.31 (17)
C22—C21—H21	119.9	C1—N1—C31	124.22 (16)
C20—C21—H21	119.9	C18—N2—C17	111.27 (16)
C23—C22—C21	120.0 (3)	C18—N2—C38	123.5 (2)
C23—C22—H22	120.0	C17—N2—C38	124.50 (18)
C21—C22—H22	120.0	C7—O2—C9	109.18 (12)
C22—C23—C24	120.3 (3)
C6—C1—C2—C3	−3.7 (3)	C11—C10—C19—C24	105.9 (2)
N1—C1—C2—C3	170.20 (18)	C24—C19—C20—C21	0.0 (3)
C1—C2—C3—C4	−0.3 (3)	C10—C19—C20—C21	−175.6 (2)
C2—C3—C4—C5	2.6 (3)	C19—C20—C21—C22	0.3 (4)
C3—C4—C5—C6	−1.0 (3)	C20—C21—C22—C23	0.0 (5)
C4—C5—C6—C1	−2.8 (3)	C21—C22—C23—C24	−0.6 (5)
C4—C5—C6—C7	−172.29 (18)	C20—C19—C24—C23	−0.6 (4)
C2—C1—C6—C5	5.4 (3)	C10—C19—C24—C23	175.2 (2)
N1—C1—C6—C5	−169.57 (16)	C22—C23—C24—C19	0.9 (4)
C2—C1—C6—C7	176.93 (16)	O2—C9—C25—C26	134.44 (17)
N1—C1—C6—C7	2.00 (19)	C10—C9—C25—C26	−110.30 (19)
C5—C6—C7—O2	42.1 (2)	O2—C9—C25—C30	−48.3 (2)
C1—C6—C7—O2	−128.21 (15)	C10—C9—C25—C30	67.0 (2)
C5—C6—C7—C8	161.46 (18)	C30—C25—C26—C27	−0.2 (3)
C1—C6—C7—C8	−8.87 (17)	C9—C25—C26—C27	177.13 (17)
C5—C6—C7—C11	−78.7 (2)	C25—C26—C27—C28	−0.5 (3)
C1—C6—C7—C11	110.99 (17)	C26—C27—C28—C29	0.8 (3)
O2—C7—C8—O1	−50.7 (2)	C26—C27—C28—Cl1	179.73 (16)
C6—C7—C8—O1	−167.75 (17)	C27—C28—C29—C30	−0.4 (3)
C11—C7—C8—O1	65.8 (2)	Cl1—C28—C29—C30	−179.34 (16)
O2—C7—C8—N1	129.95 (15)	C28—C29—C30—C25	−0.3 (3)
C6—C7—C8—N1	12.92 (17)	C26—C25—C30—C29	0.6 (3)
C11—C7—C8—N1	−113.57 (15)	C9—C25—C30—C29	−176.74 (17)
O2—C9—C10—C19	−155.55 (16)	N1—C31—C32—C33	25.9 (3)
C25—C9—C10—C19	87.0 (2)	N1—C31—C32—C37	−157.26 (17)
O2—C9—C10—C11	−22.48 (18)	C37—C32—C33—C34	−2.0 (3)
C25—C9—C10—C11	−139.94 (15)	C31—C32—C33—C34	174.9 (2)
C19—C10—C11—C12	0.2 (3)	C32—C33—C34—C35	−0.2 (4)
C9—C10—C11—C12	−128.60 (17)	C33—C34—C35—C36	1.7 (4)
C19—C10—C11—C18	−114.82 (19)	C34—C35—C36—C37	−0.8 (4)
C9—C10—C11—C18	116.35 (15)	C35—C36—C37—C32	−1.4 (3)
C19—C10—C11—C7	130.58 (17)	C33—C32—C37—C36	2.8 (3)
C9—C10—C11—C7	1.75 (18)	C31—C32—C37—C36	−174.13 (19)
O2—C7—C11—C12	151.95 (15)	N2—C38—C39—C40	−30.5 (4)
C6—C7—C11—C12	−85.2 (2)	N2—C38—C39—C44	151.6 (2)
C8—C7—C11—C12	30.9 (2)	C44—C39—C40—C41	0.6 (4)
O2—C7—C11—C18	−93.24 (16)	C38—C39—C40—C41	−177.3 (2)
C6—C7—C11—C18	29.6 (2)	C39—C40—C41—C42	0.0 (4)
C8—C7—C11—C18	145.68 (15)	C40—C41—C42—C43	0.0 (4)
O2—C7—C11—C10	19.84 (17)	C41—C42—C43—C44	−0.6 (5)
C6—C7—C11—C10	142.73 (16)	C42—C43—C44—C39	1.3 (4)
C8—C7—C11—C10	−101.24 (16)	C40—C39—C44—C43	−1.3 (4)
C18—C11—C12—C13	175.4 (2)	C38—C39—C44—C43	176.7 (3)
C10—C11—C12—C13	57.8 (3)	O1—C8—N1—C1	168.04 (17)
C7—C11—C12—C13	−65.8 (3)	C7—C8—N1—C1	−12.62 (18)
C18—C11—C12—C17	−3.32 (18)	O1—C8—N1—C31	−1.4 (3)
C10—C11—C12—C17	−120.99 (17)	C7—C8—N1—C31	177.92 (15)
C7—C11—C12—C17	115.41 (17)	C2—C1—N1—C8	−167.52 (18)
C17—C12—C13—C14	−1.1 (3)	C6—C1—N1—C8	7.0 (2)
C11—C12—C13—C14	−179.73 (19)	C2—C1—N1—C31	1.9 (3)
C12—C13—C14—C15	0.1 (3)	C6—C1—N1—C31	176.48 (16)
C13—C14—C15—C16	0.7 (4)	C32—C31—N1—C8	−121.08 (19)
C14—C15—C16—C17	−0.5 (3)	C32—C31—N1—C1	70.9 (2)
C15—C16—C17—C12	−0.5 (3)	O3—C18—N2—C17	175.25 (18)
C15—C16—C17—N2	178.0 (2)	C11—C18—N2—C17	−3.4 (2)
C13—C12—C17—C16	1.3 (3)	O3—C18—N2—C38	4.7 (3)
C11—C12—C17—C16	−179.71 (17)	C11—C18—N2—C38	−173.96 (17)
C13—C12—C17—N2	−177.45 (16)	C16—C17—N2—C18	−177.42 (19)
C11—C12—C17—N2	1.5 (2)	C12—C17—N2—C18	1.3 (2)
C12—C11—C18—O3	−174.62 (18)	C16—C17—N2—C38	−7.0 (3)
C10—C11—C18—O3	−48.4 (2)	C12—C17—N2—C38	171.68 (18)
C7—C11—C18—O3	61.5 (2)	C39—C38—N2—C18	105.6 (2)
C12—C11—C18—N2	4.06 (18)	C39—C38—N2—C17	−63.7 (3)
C10—C11—C18—N2	130.31 (15)	C6—C7—O2—C9	−165.41 (14)
C7—C11—C18—N2	−119.85 (16)	C8—C7—O2—C9	82.15 (16)
C9—C10—C19—C20	46.6 (3)	C11—C7—O2—C9	−36.64 (17)
C11—C10—C19—C20	−78.5 (2)	C25—C9—O2—C7	157.84 (14)
C9—C10—C19—C24	−129.0 (2)	C10—C9—O2—C7	37.83 (18)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C5—H5···O3	0.93	2.55	3.067 (2)	116
C9—H9···O1	0.98	2.60	3.115 (2)	113
C10—H10···O3	0.98	2.45	2.951 (2)	111
C13—H13···O1	0.93	2.40	3.011 (3)	123
C31—H31B···O1	0.97	2.53	2.914 (3)	104
C38—H38A···O3	0.97	2.51	2.881 (3)	103
C31—H31A···O2^i	0.97	2.61	3.417 (2)	141
C3—H3···Cg1(C32–C37)^ii	0.93	2.90	3.734 (2)	149
C27—H27···Cg2(C1–C6)^iii	0.93	2.91	3.537 (2)	126
C33—H33···Cg3(C12–C17)	0.93	2.90	3.560 (2)	147

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

(II) 1''-Acetyl-1-benzyl-5'-(4-chlorophenyl)-4'-phenyl-4',5'-dihydrodispiro[indoline-3,2'-furan-3',3''-indoline]-2,2''-dione

Crystal data

C39H29ClN2O4	F(000) = 1304
Mr = 625.09	Dx = 1.335 Mg m^−3
Triclinic, P1	Melting point: 430 K
a = 11.9830 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.9260 (6) Å	Cell parameters from 6374 reflections
c = 21.5664 (10) Å	θ = 2.2–21.4°
α = 76.330 (1)°	µ = 0.17 mm^−1
β = 76.522 (1)°	T = 294 K
γ = 77.553 (1)°	Block, colorless
V = 3110.6 (2) Å^3	0.13 × 0.11 × 0.06 mm
Z = 4

Data collection

Bruker SMART APEX CCD area-detector diffractometer	8962 reflections with I > 2σ(I)
ω scans	Rint = 0.034
Absorption correction: multi-scan (SADABS; Bruker, 2001)	θmax = 28.3°, θmin = 1.7°
Tmin = 0.94, Tmax = 0.97	h = −15→16
36879 measured reflections	k = −17→16
14644 independent reflections	l = −28→28

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.068	H-atom parameters constrained
wR(F^2) = 0.160	w = 1/[σ^2(Fo^2) + (0.0634P)^2 + 0.627P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
14644 reflections	Δρmax = 0.27 e Å^−3
831 parameters	Δρmin = −0.19 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
C1A	0.8810 (2)	0.62529 (18)	0.51557 (11)	0.0474 (5)
C2A	0.8838 (2)	0.6694 (2)	0.45087 (12)	0.0608 (7)
H2A	0.8303	0.6587	0.4289	0.073*
C3A	0.9694 (3)	0.7303 (2)	0.41976 (14)	0.0707 (8)
H3A	0.9727	0.7624	0.3761	0.085*
C4A	1.0502 (2)	0.7448 (2)	0.45157 (14)	0.0657 (7)
H4A	1.1092	0.7834	0.4289	0.079*
C5A	1.0441 (2)	0.70198 (18)	0.51732 (13)	0.0542 (6)
H5A	1.0977	0.7127	0.5392	0.065*
C6A	0.95706 (18)	0.64318 (17)	0.54974 (11)	0.0448 (5)
C7A	0.93126 (18)	0.58280 (17)	0.61892 (11)	0.0420 (5)
C8A	0.84016 (18)	0.51592 (17)	0.61534 (11)	0.0437 (5)
C9A	1.01708 (19)	0.48447 (18)	0.70616 (11)	0.0472 (6)
H9A	0.9809	0.4195	0.7201	0.057*
C10A	0.93328 (18)	0.57950 (17)	0.73395 (11)	0.0450 (5)
H10A	0.9832	0.6219	0.7439	0.054*
C11A	0.88082 (18)	0.65210 (16)	0.67438 (10)	0.0409 (5)
C12A	0.75275 (18)	0.69908 (18)	0.67860 (11)	0.0442 (5)
C13A	0.65389 (19)	0.6531 (2)	0.70518 (11)	0.0529 (6)
H13A	0.6597	0.5806	0.7254	0.063*
C14A	0.5460 (2)	0.7169 (2)	0.70113 (13)	0.0618 (7)
H14A	0.4788	0.6874	0.7198	0.074*
C15A	0.5371 (2)	0.8228 (3)	0.66991 (14)	0.0679 (8)
H15A	0.4637	0.8637	0.6675	0.081*
C16A	0.6343 (2)	0.8705 (2)	0.64199 (14)	0.0638 (7)
H16A	0.6278	0.9423	0.6204	0.077*
C17A	0.7415 (2)	0.80706 (19)	0.64754 (11)	0.0488 (6)
C18A	0.9361 (2)	0.75484 (17)	0.65129 (11)	0.0450 (5)
C19A	0.85210 (19)	0.5456 (2)	0.79726 (12)	0.0515 (6)
C20A	0.7863 (2)	0.4650 (2)	0.80723 (13)	0.0664 (7)
H20A	0.7904	0.4299	0.7735	0.080*
C21A	0.7146 (3)	0.4360 (3)	0.86644 (16)	0.0829 (10)
H21A	0.6701	0.3826	0.8722	0.099*
C22A	0.7090 (3)	0.4862 (3)	0.91689 (16)	0.0930 (11)
H22A	0.6608	0.4666	0.9568	0.112*
C23A	0.7740 (3)	0.5648 (3)	0.90844 (16)	0.0874 (10)
H23A	0.7708	0.5984	0.9426	0.105*
C24A	0.8449 (2)	0.5945 (2)	0.84884 (13)	0.0660 (7)
H24A	0.8886	0.6485	0.8434	0.079*
C25A	1.13691 (19)	0.45898 (18)	0.72273 (11)	0.0484 (6)
C26A	1.1771 (2)	0.36208 (19)	0.75998 (12)	0.0556 (6)
H26A	1.1286	0.3107	0.7766	0.067*
C27A	1.2882 (2)	0.3395 (2)	0.77329 (13)	0.0636 (7)
H27A	1.3139	0.2739	0.7989	0.076*
C28A	1.3596 (2)	0.4148 (2)	0.74830 (13)	0.0589 (7)
C29A	1.3224 (2)	0.5117 (2)	0.71085 (14)	0.0680 (7)
H29A	1.3717	0.5624	0.6940	0.082*
C30A	1.2114 (2)	0.5337 (2)	0.69832 (14)	0.0650 (7)
H30A	1.1859	0.5998	0.6731	0.078*
C31A	0.7317 (2)	0.5043 (2)	0.53220 (14)	0.0600 (7)
H31A	0.7047	0.4459	0.5660	0.072*
H31B	0.7759	0.4732	0.4952	0.072*
C32A	0.6275 (2)	0.58260 (19)	0.51220 (12)	0.0516 (6)
C33A	0.5586 (3)	0.6489 (2)	0.55204 (15)	0.0765 (8)
H33A	0.5781	0.6484	0.5914	0.092*
C34A	0.4608 (3)	0.7162 (3)	0.53455 (18)	0.0929 (10)
H34A	0.4146	0.7607	0.5622	0.112*
C35A	0.4306 (3)	0.7184 (3)	0.47683 (18)	0.0836 (9)
H35A	0.3642	0.7640	0.4652	0.100*
C36A	0.4990 (3)	0.6531 (3)	0.43672 (15)	0.0734 (8)
H36A	0.4794	0.6543	0.3973	0.088*
C37A	0.5970 (2)	0.5853 (2)	0.45399 (13)	0.0624 (7)
H37A	0.6430	0.5410	0.4262	0.075*
C38A	0.8748 (3)	0.9421 (2)	0.59184 (13)	0.0638 (7)
C39A	0.9931 (3)	0.9685 (2)	0.58453 (16)	0.0804 (9)
H39A	0.9974	1.0385	0.5572	0.121*
H39B	1.0507	0.9153	0.5651	0.121*
H39C	1.0072	0.9688	0.6265	0.121*
Cl1A	1.50042 (6)	0.38930 (7)	0.76315 (5)	0.0968 (3)
N1A	0.80898 (16)	0.55230 (15)	0.55602 (9)	0.0488 (5)
N2A	0.85284 (16)	0.84018 (14)	0.62867 (9)	0.0489 (5)
O1A	0.80457 (14)	0.44398 (13)	0.65754 (8)	0.0564 (4)
O2A	1.03345 (12)	0.51722 (12)	0.63662 (7)	0.0482 (4)
O3A	1.03435 (14)	0.76046 (12)	0.65277 (9)	0.0587 (4)
O4A	0.79804 (19)	1.00424 (16)	0.56870 (11)	0.0931 (7)
C1B	0.1285 (2)	0.8710 (2)	0.99801 (12)	0.0544 (6)
C2B	0.1175 (2)	0.8145 (2)	1.06129 (13)	0.0723 (8)
H2B	0.1552	0.8287	1.0907	0.087*
C3B	0.0485 (3)	0.7365 (3)	1.07879 (17)	0.0890 (10)
H3B	0.0408	0.6958	1.1208	0.107*
C4B	−0.0094 (3)	0.7168 (3)	1.03644 (18)	0.0924 (11)
H4B	−0.0577	0.6651	1.0506	0.111*
C5B	0.0030 (2)	0.7731 (2)	0.97250 (15)	0.0716 (8)
H5B	−0.0363	0.7596	0.9436	0.086*
C6B	0.07510 (19)	0.84921 (19)	0.95315 (12)	0.0514 (6)
C8B	0.16716 (18)	1.00184 (19)	0.90820 (12)	0.0462 (5)
C7B	0.10357 (18)	0.92456 (18)	0.88946 (11)	0.0445 (5)
C9B	0.03217 (18)	1.02835 (18)	0.79990 (11)	0.0462 (5)
H9B	0.0613	1.0950	0.7970	0.055*
C10B	0.13107 (17)	0.94606 (17)	0.77017 (11)	0.0430 (5)
H10B	0.0927	0.8986	0.7558	0.052*
C11B	0.18419 (18)	0.87469 (17)	0.82947 (11)	0.0442 (5)
C12B	0.31239 (18)	0.85458 (19)	0.83126 (11)	0.0461 (5)
C13B	0.39071 (19)	0.9242 (2)	0.81823 (12)	0.0558 (6)
H13B	0.3678	0.9978	0.8037	0.067*
C14B	0.5039 (2)	0.8837 (3)	0.82698 (13)	0.0696 (8)
H14B	0.5568	0.9307	0.8186	0.083*
C15B	0.5392 (2)	0.7755 (3)	0.84773 (14)	0.0778 (9)
H15B	0.6159	0.7502	0.8529	0.093*
C16B	0.4635 (2)	0.7034 (3)	0.86102 (13)	0.0713 (8)
H16B	0.4873	0.6299	0.8753	0.086*
C17B	0.3498 (2)	0.7447 (2)	0.85224 (11)	0.0534 (6)
C18B	0.1613 (2)	0.75917 (19)	0.83921 (12)	0.0519 (6)
C19B	0.20961 (18)	0.99593 (19)	0.70979 (12)	0.0489 (6)
C20B	0.2531 (2)	1.0889 (2)	0.70607 (14)	0.0632 (7)
H20B	0.2387	1.1194	0.7427	0.076*
C21B	0.3172 (2)	1.1365 (3)	0.64903 (17)	0.0826 (10)
H21B	0.3473	1.1977	0.6477	0.099*
C22B	0.3369 (3)	1.0942 (3)	0.59424 (18)	0.0938 (12)
H22B	0.3788	1.1276	0.5555	0.113*
C23B	0.2947 (3)	1.0023 (3)	0.59645 (15)	0.0875 (10)
H23B	0.3081	0.9733	0.5593	0.105*
C24B	0.2318 (2)	0.9528 (2)	0.65447 (13)	0.0630 (7)
H24B	0.2044	0.8900	0.6561	0.076*
C25B	−0.07591 (18)	1.05487 (18)	0.77123 (11)	0.0436 (5)
C26B	−0.1233 (2)	1.16007 (19)	0.74854 (12)	0.0522 (6)
H26B	−0.0862	1.2156	0.7498	0.063*
C27B	−0.2248 (2)	1.1850 (2)	0.72392 (12)	0.0581 (6)
H27B	−0.2554	1.2565	0.7083	0.070*
C28B	−0.27922 (19)	1.1030 (2)	0.72300 (11)	0.0512 (6)
C29B	−0.23372 (19)	0.99666 (19)	0.74473 (12)	0.0508 (6)
H29B	−0.2708	0.9415	0.7429	0.061*
C30B	−0.13283 (18)	0.97298 (18)	0.76913 (11)	0.0496 (6)
H30B	−0.1023	0.9014	0.7844	0.060*
C31B	0.2493 (2)	1.0051 (2)	1.00396 (13)	0.0656 (7)
H31C	0.1953	1.0299	1.0407	0.079*
H31D	0.2784	1.0674	0.9751	0.079*
C32B	0.3500 (2)	0.9261 (2)	1.02815 (12)	0.0603 (7)
C33B	0.4081 (2)	0.8409 (3)	0.99891 (14)	0.0771 (9)
H33B	0.3847	0.8306	0.9629	0.093*
C34B	0.5005 (3)	0.7704 (3)	1.02169 (15)	0.0859 (10)
H34B	0.5383	0.7132	1.0012	0.103*
C35B	0.5362 (3)	0.7842 (3)	1.07383 (17)	0.0929 (10)
H35B	0.5989	0.7373	1.0890	0.111*
C36B	0.4795 (4)	0.8671 (3)	1.10359 (19)	0.1157 (14)
H36B	0.5033	0.8767	1.1396	0.139*
C37B	0.3866 (3)	0.9377 (3)	1.08115 (16)	0.0958 (11)
H37B	0.3485	0.9939	1.1025	0.115*
C38B	0.2602 (3)	0.5761 (2)	0.88731 (15)	0.0809 (9)
C39B	0.1573 (4)	0.5278 (2)	0.8917 (2)	0.1152 (13)
H39D	0.1749	0.4510	0.9062	0.173*
H39E	0.1365	0.5432	0.8497	0.173*
H39F	0.0935	0.5577	0.9220	0.173*
Cl1B	−0.40960 (6)	1.13171 (6)	0.69486 (4)	0.0808 (2)
N1B	0.18697 (16)	0.95909 (16)	0.96957 (9)	0.0524 (5)
N2B	0.25708 (18)	0.68690 (15)	0.85980 (10)	0.0577 (5)
O1B	0.19531 (14)	1.08500 (13)	0.87397 (8)	0.0559 (4)
O2B	0.00075 (12)	0.97815 (12)	0.86691 (7)	0.0481 (4)
O3B	0.07547 (16)	0.73540 (14)	0.82998 (10)	0.0713 (5)
O4B	0.3451 (3)	0.52419 (18)	0.90667 (14)	0.1253 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1A	0.0467 (13)	0.0397 (12)	0.0541 (15)	0.0020 (10)	−0.0109 (11)	−0.0130 (11)
C2A	0.0650 (17)	0.0614 (16)	0.0551 (16)	−0.0001 (14)	−0.0182 (13)	−0.0128 (13)
C3A	0.081 (2)	0.0690 (18)	0.0521 (16)	−0.0034 (16)	−0.0037 (15)	−0.0101 (14)
C4A	0.0603 (17)	0.0564 (16)	0.0671 (19)	−0.0079 (13)	0.0077 (14)	−0.0080 (14)
C5A	0.0462 (14)	0.0462 (14)	0.0675 (17)	−0.0047 (11)	−0.0033 (12)	−0.0162 (12)
C6A	0.0398 (12)	0.0395 (12)	0.0535 (14)	0.0011 (10)	−0.0094 (10)	−0.0129 (10)
C7A	0.0353 (11)	0.0396 (12)	0.0518 (13)	−0.0009 (9)	−0.0139 (10)	−0.0097 (10)
C8A	0.0394 (12)	0.0348 (12)	0.0582 (15)	−0.0011 (10)	−0.0144 (11)	−0.0112 (11)
C9A	0.0406 (12)	0.0411 (12)	0.0617 (15)	−0.0081 (10)	−0.0165 (11)	−0.0058 (11)
C10A	0.0391 (12)	0.0444 (13)	0.0546 (14)	−0.0068 (10)	−0.0175 (10)	−0.0072 (10)
C11A	0.0380 (11)	0.0381 (12)	0.0484 (13)	−0.0042 (9)	−0.0129 (10)	−0.0096 (10)
C12A	0.0388 (12)	0.0520 (14)	0.0452 (13)	−0.0004 (10)	−0.0137 (10)	−0.0172 (11)
C13A	0.0424 (13)	0.0681 (16)	0.0533 (14)	−0.0076 (12)	−0.0130 (11)	−0.0198 (12)
C14A	0.0380 (13)	0.094 (2)	0.0611 (16)	−0.0057 (14)	−0.0091 (12)	−0.0362 (16)
C15A	0.0429 (15)	0.085 (2)	0.082 (2)	0.0168 (14)	−0.0241 (14)	−0.0426 (17)
C16A	0.0553 (16)	0.0605 (16)	0.0798 (19)	0.0101 (13)	−0.0270 (14)	−0.0261 (14)
C17A	0.0468 (13)	0.0494 (14)	0.0551 (14)	0.0029 (11)	−0.0179 (11)	−0.0215 (11)
C18A	0.0461 (13)	0.0404 (12)	0.0512 (14)	−0.0021 (10)	−0.0153 (11)	−0.0129 (10)
C19A	0.0400 (13)	0.0575 (15)	0.0530 (15)	−0.0002 (11)	−0.0167 (11)	−0.0028 (12)
C20A	0.0585 (16)	0.0788 (19)	0.0604 (17)	−0.0185 (15)	−0.0190 (13)	0.0029 (14)
C21A	0.0614 (18)	0.099 (2)	0.074 (2)	−0.0209 (17)	−0.0163 (16)	0.0218 (19)
C22A	0.061 (2)	0.129 (3)	0.060 (2)	0.004 (2)	−0.0037 (16)	0.011 (2)
C23A	0.074 (2)	0.113 (3)	0.064 (2)	0.010 (2)	−0.0126 (17)	−0.0192 (19)
C24A	0.0569 (16)	0.0734 (18)	0.0623 (18)	0.0050 (14)	−0.0160 (14)	−0.0128 (15)
C25A	0.0408 (12)	0.0453 (13)	0.0588 (15)	−0.0032 (10)	−0.0157 (11)	−0.0075 (11)
C26A	0.0503 (14)	0.0451 (14)	0.0703 (17)	−0.0049 (11)	−0.0201 (12)	−0.0039 (12)
C27A	0.0582 (16)	0.0526 (15)	0.0785 (19)	0.0059 (13)	−0.0318 (14)	−0.0053 (13)
C28A	0.0409 (13)	0.0699 (17)	0.0696 (17)	0.0021 (13)	−0.0234 (12)	−0.0188 (14)
C29A	0.0466 (15)	0.0720 (18)	0.086 (2)	−0.0162 (13)	−0.0235 (14)	−0.0011 (15)
C30A	0.0523 (15)	0.0573 (16)	0.0827 (19)	−0.0110 (13)	−0.0283 (14)	0.0084 (14)
C31A	0.0619 (16)	0.0532 (15)	0.0779 (18)	−0.0051 (12)	−0.0305 (14)	−0.0251 (13)
C32A	0.0506 (14)	0.0502 (14)	0.0623 (16)	−0.0127 (11)	−0.0217 (12)	−0.0126 (12)
C33A	0.0743 (19)	0.087 (2)	0.075 (2)	0.0096 (16)	−0.0323 (16)	−0.0324 (17)
C34A	0.074 (2)	0.101 (3)	0.105 (3)	0.0177 (19)	−0.0313 (19)	−0.040 (2)
C35A	0.0605 (19)	0.083 (2)	0.104 (3)	−0.0077 (17)	−0.0363 (18)	0.003 (2)
C36A	0.072 (2)	0.085 (2)	0.0712 (19)	−0.0309 (17)	−0.0362 (16)	0.0075 (17)
C37A	0.0648 (17)	0.0677 (17)	0.0636 (17)	−0.0212 (14)	−0.0213 (14)	−0.0117 (13)
C38A	0.0729 (19)	0.0475 (15)	0.0646 (17)	0.0028 (14)	−0.0182 (14)	−0.0058 (13)
C39A	0.083 (2)	0.0544 (17)	0.100 (2)	−0.0212 (15)	−0.0249 (18)	0.0074 (16)
Cl1A	0.0526 (4)	0.1110 (7)	0.1330 (8)	0.0034 (4)	−0.0485 (5)	−0.0215 (6)
N1A	0.0483 (11)	0.0447 (11)	0.0598 (12)	−0.0067 (9)	−0.0216 (10)	−0.0124 (9)
N2A	0.0498 (11)	0.0375 (10)	0.0604 (12)	−0.0004 (9)	−0.0182 (9)	−0.0105 (9)
O1A	0.0602 (10)	0.0464 (9)	0.0659 (11)	−0.0184 (8)	−0.0178 (9)	−0.0034 (8)
O2A	0.0393 (8)	0.0470 (9)	0.0587 (10)	0.0021 (7)	−0.0160 (7)	−0.0133 (8)
O3A	0.0470 (10)	0.0472 (9)	0.0858 (13)	−0.0115 (8)	−0.0256 (9)	−0.0047 (9)
O4A	0.0870 (15)	0.0665 (13)	0.1068 (17)	0.0060 (11)	−0.0314 (13)	0.0155 (12)
C1B	0.0414 (13)	0.0575 (15)	0.0530 (15)	0.0058 (11)	−0.0018 (11)	−0.0094 (12)
C2B	0.0623 (18)	0.082 (2)	0.0549 (17)	0.0053 (16)	−0.0009 (14)	−0.0061 (15)
C3B	0.079 (2)	0.088 (2)	0.068 (2)	−0.0018 (19)	0.0082 (18)	0.0137 (18)
C4B	0.073 (2)	0.083 (2)	0.098 (3)	−0.0274 (18)	0.009 (2)	0.015 (2)
C5B	0.0572 (17)	0.0668 (18)	0.083 (2)	−0.0174 (14)	−0.0025 (14)	−0.0031 (15)
C6B	0.0364 (12)	0.0504 (14)	0.0586 (15)	−0.0030 (10)	−0.0001 (11)	−0.0063 (12)
C8B	0.0340 (12)	0.0482 (14)	0.0527 (14)	−0.0001 (10)	−0.0052 (10)	−0.0122 (11)
C7B	0.0313 (11)	0.0460 (13)	0.0534 (14)	−0.0030 (9)	−0.0088 (10)	−0.0066 (10)
C9B	0.0347 (11)	0.0431 (12)	0.0600 (15)	−0.0067 (10)	−0.0109 (10)	−0.0069 (11)
C10B	0.0326 (11)	0.0432 (12)	0.0541 (14)	−0.0062 (9)	−0.0124 (10)	−0.0075 (10)
C11B	0.0343 (11)	0.0432 (12)	0.0535 (14)	−0.0045 (10)	−0.0085 (10)	−0.0081 (10)
C12B	0.0367 (12)	0.0541 (14)	0.0456 (13)	0.0007 (11)	−0.0082 (10)	−0.0132 (11)
C13B	0.0380 (13)	0.0734 (17)	0.0565 (15)	−0.0093 (12)	−0.0079 (11)	−0.0151 (13)
C14B	0.0381 (14)	0.111 (3)	0.0617 (17)	−0.0110 (15)	−0.0081 (12)	−0.0250 (17)
C15B	0.0386 (15)	0.123 (3)	0.0653 (18)	0.0147 (17)	−0.0143 (13)	−0.0280 (19)
C16B	0.0593 (17)	0.083 (2)	0.0607 (17)	0.0262 (16)	−0.0164 (14)	−0.0227 (15)
C17B	0.0493 (14)	0.0601 (16)	0.0468 (14)	0.0074 (12)	−0.0112 (11)	−0.0164 (12)
C18B	0.0534 (15)	0.0455 (14)	0.0568 (15)	−0.0086 (12)	−0.0096 (12)	−0.0105 (11)
C19B	0.0310 (11)	0.0537 (14)	0.0566 (15)	0.0003 (10)	−0.0136 (10)	−0.0020 (12)
C20B	0.0480 (14)	0.0642 (17)	0.0723 (18)	−0.0168 (13)	−0.0158 (13)	0.0075 (14)
C21B	0.0567 (18)	0.087 (2)	0.089 (2)	−0.0215 (16)	−0.0164 (17)	0.0225 (19)
C22B	0.0575 (19)	0.113 (3)	0.075 (2)	−0.0058 (19)	−0.0032 (17)	0.032 (2)
C23B	0.068 (2)	0.113 (3)	0.0580 (19)	0.013 (2)	−0.0049 (16)	−0.0043 (19)
C24B	0.0451 (14)	0.0723 (18)	0.0640 (18)	0.0039 (13)	−0.0122 (13)	−0.0096 (14)
C25B	0.0320 (11)	0.0451 (13)	0.0507 (13)	−0.0064 (10)	−0.0061 (10)	−0.0057 (10)
C26B	0.0461 (13)	0.0445 (13)	0.0631 (16)	−0.0083 (11)	−0.0108 (11)	−0.0039 (11)
C27B	0.0521 (15)	0.0465 (14)	0.0681 (17)	0.0000 (12)	−0.0198 (13)	0.0037 (12)
C28B	0.0389 (12)	0.0608 (15)	0.0526 (14)	−0.0015 (11)	−0.0159 (11)	−0.0078 (12)
C29B	0.0387 (12)	0.0527 (14)	0.0623 (15)	−0.0084 (11)	−0.0095 (11)	−0.0132 (12)
C30B	0.0373 (12)	0.0443 (13)	0.0633 (15)	−0.0016 (10)	−0.0125 (11)	−0.0049 (11)
C31B	0.0646 (17)	0.0757 (18)	0.0629 (17)	−0.0010 (14)	−0.0204 (14)	−0.0281 (14)
C32B	0.0542 (15)	0.0765 (18)	0.0508 (15)	−0.0074 (13)	−0.0111 (12)	−0.0159 (13)
C33B	0.0612 (17)	0.109 (2)	0.0623 (18)	0.0100 (17)	−0.0193 (14)	−0.0342 (17)
C34B	0.0664 (19)	0.107 (3)	0.077 (2)	0.0147 (18)	−0.0153 (16)	−0.0298 (19)
C35B	0.080 (2)	0.113 (3)	0.082 (2)	0.007 (2)	−0.0353 (19)	−0.012 (2)
C36B	0.135 (3)	0.129 (3)	0.103 (3)	0.020 (3)	−0.080 (3)	−0.041 (3)
C37B	0.109 (3)	0.107 (3)	0.084 (2)	0.015 (2)	−0.050 (2)	−0.044 (2)
C38B	0.111 (3)	0.0450 (16)	0.079 (2)	0.0057 (18)	−0.0242 (19)	−0.0091 (15)
C39B	0.149 (4)	0.0457 (18)	0.149 (4)	−0.028 (2)	−0.036 (3)	0.004 (2)
Cl1B	0.0626 (4)	0.0850 (5)	0.1025 (6)	0.0078 (4)	−0.0497 (4)	−0.0183 (4)
N1B	0.0488 (11)	0.0582 (12)	0.0500 (12)	−0.0047 (10)	−0.0114 (9)	−0.0126 (10)
N2B	0.0654 (14)	0.0411 (11)	0.0625 (13)	0.0052 (10)	−0.0158 (11)	−0.0115 (10)
O1B	0.0543 (10)	0.0505 (10)	0.0645 (11)	−0.0118 (8)	−0.0152 (8)	−0.0080 (9)
O2B	0.0320 (8)	0.0540 (9)	0.0550 (10)	−0.0021 (7)	−0.0088 (7)	−0.0088 (8)
O3B	0.0699 (12)	0.0534 (11)	0.0984 (15)	−0.0225 (9)	−0.0290 (11)	−0.0065 (10)
O4B	0.139 (2)	0.0637 (14)	0.156 (2)	0.0175 (15)	−0.059 (2)	0.0095 (15)

Geometric parameters (Å, º)

C1A—C2A	1.372 (3)	C1B—C2B	1.378 (4)
C1A—C6A	1.383 (3)	C1B—C6B	1.386 (3)
C1A—N1A	1.416 (3)	C1B—N1B	1.406 (3)
C2A—C3A	1.378 (4)	C2B—C3B	1.370 (4)
C2A—H2A	0.9300	C2B—H2B	0.9300
C3A—C4A	1.375 (4)	C3B—C4B	1.364 (5)
C3A—H3A	0.9300	C3B—H3B	0.9300
C4A—C5A	1.386 (4)	C4B—C5B	1.389 (4)
C4A—H4A	0.9300	C4B—H4B	0.9300
C5A—C6A	1.380 (3)	C5B—C6B	1.376 (3)
C5A—H5A	0.9300	C5B—H5B	0.9300
C6A—C7A	1.506 (3)	C6B—C7B	1.498 (3)
C7A—O2A	1.407 (2)	C8B—O1B	1.216 (3)
C7A—C8A	1.557 (3)	C8B—N1B	1.363 (3)
C7A—C11A	1.592 (3)	C8B—C7B	1.551 (3)
C8A—O1A	1.210 (3)	C7B—O2B	1.409 (2)
C8A—N1A	1.364 (3)	C7B—C11B	1.602 (3)
C9A—O2A	1.437 (3)	C9B—O2B	1.435 (3)
C9A—C25A	1.509 (3)	C9B—C25B	1.503 (3)
C9A—C10A	1.553 (3)	C9B—C10B	1.540 (3)
C9A—H9A	0.9800	C9B—H9B	0.9800
C10A—C19A	1.511 (3)	C10B—C19B	1.513 (3)
C10A—C11A	1.574 (3)	C10B—C11B	1.569 (3)
C10A—H10A	0.9800	C10B—H10B	0.9800
C11A—C12A	1.514 (3)	C11B—C12B	1.510 (3)
C11A—C18A	1.537 (3)	C11B—C18B	1.533 (3)
C12A—C13A	1.383 (3)	C12B—C13B	1.375 (3)
C12A—C17A	1.391 (3)	C12B—C17B	1.392 (3)
C13A—C14A	1.385 (3)	C13B—C14B	1.384 (3)
C13A—H13A	0.9300	C13B—H13B	0.9300
C14A—C15A	1.369 (4)	C14B—C15B	1.369 (4)
C14A—H14A	0.9300	C14B—H14B	0.9300
C15A—C16A	1.380 (4)	C15B—C16B	1.375 (4)
C15A—H15A	0.9300	C15B—H15B	0.9300
C16A—C17A	1.382 (3)	C16B—C17B	1.390 (3)
C16A—H16A	0.9300	C16B—H16B	0.9300
C17A—N2A	1.428 (3)	C17B—N2B	1.427 (3)
C18A—O3A	1.204 (3)	C18B—O3B	1.206 (3)
C18A—N2A	1.396 (3)	C18B—N2B	1.402 (3)
C19A—C24A	1.381 (4)	C19B—C24B	1.381 (3)
C19A—C20A	1.387 (4)	C19B—C20B	1.388 (3)
C20A—C21A	1.382 (4)	C20B—C21B	1.373 (4)
C20A—H20A	0.9300	C20B—H20B	0.9300
C21A—C22A	1.374 (5)	C21B—C22B	1.368 (5)
C21A—H21A	0.9300	C21B—H21B	0.9300
C22A—C23A	1.364 (5)	C22B—C23B	1.375 (5)
C22A—H22A	0.9300	C22B—H22B	0.9300
C23A—C24A	1.386 (4)	C23B—C24B	1.390 (4)
C23A—H23A	0.9300	C23B—H23B	0.9300
C24A—H24A	0.9300	C24B—H24B	0.9300
C25A—C26A	1.375 (3)	C25B—C26B	1.376 (3)
C25A—C30A	1.385 (3)	C25B—C30B	1.391 (3)
C26A—C27A	1.382 (3)	C26B—C27B	1.385 (3)
C26A—H26A	0.9300	C26B—H26B	0.9300
C27A—C28A	1.367 (4)	C27B—C28B	1.366 (3)
C27A—H27A	0.9300	C27B—H27B	0.9300
C28A—C29A	1.367 (4)	C28B—C29B	1.377 (3)
C28A—Cl1A	1.738 (2)	C28B—Cl1B	1.741 (2)
C29A—C30A	1.375 (3)	C29B—C30B	1.376 (3)
C29A—H29A	0.9300	C29B—H29B	0.9300
C30A—H30A	0.9300	C30B—H30B	0.9300
C31A—N1A	1.458 (3)	C31B—N1B	1.456 (3)
C31A—C32A	1.508 (3)	C31B—C32B	1.511 (4)
C31A—H31A	0.9700	C31B—H31C	0.9700
C31A—H31B	0.9700	C31B—H31D	0.9700
C32A—C33A	1.366 (4)	C32B—C37B	1.365 (4)
C32A—C37A	1.378 (3)	C32B—C33B	1.374 (4)
C33A—C34A	1.372 (4)	C33B—C34B	1.380 (4)
C33A—H33A	0.9300	C33B—H33B	0.9300
C34A—C35A	1.367 (4)	C34B—C35B	1.353 (4)
C34A—H34A	0.9300	C34B—H34B	0.9300
C35A—C36A	1.360 (4)	C35B—C36B	1.353 (5)
C35A—H35A	0.9300	C35B—H35B	0.9300
C36A—C37A	1.375 (4)	C36B—C37B	1.382 (4)
C36A—H36A	0.9300	C36B—H36B	0.9300
C37A—H37A	0.9300	C37B—H37B	0.9300
C38A—O4A	1.203 (3)	C38B—O4B	1.196 (4)
C38A—N2A	1.412 (3)	C38B—N2B	1.410 (3)
C38A—C39A	1.492 (4)	C38B—C39B	1.473 (5)
C39A—H39A	0.9600	C39B—H39D	0.9600
C39A—H39B	0.9600	C39B—H39E	0.9600
C39A—H39C	0.9600	C39B—H39F	0.9600
C2A—C1A—C6A	122.5 (2)	C2B—C1B—C6B	122.2 (3)
C2A—C1A—N1A	127.4 (2)	C2B—C1B—N1B	127.8 (3)
C6A—C1A—N1A	110.0 (2)	C6B—C1B—N1B	109.9 (2)
C1A—C2A—C3A	117.2 (3)	C3B—C2B—C1B	116.9 (3)
C1A—C2A—H2A	121.4	C3B—C2B—H2B	121.5
C3A—C2A—H2A	121.4	C1B—C2B—H2B	121.5
C4A—C3A—C2A	121.7 (3)	C4B—C3B—C2B	122.0 (3)
C4A—C3A—H3A	119.1	C4B—C3B—H3B	119.0
C2A—C3A—H3A	119.1	C2B—C3B—H3B	119.0
C3A—C4A—C5A	120.3 (3)	C3B—C4B—C5B	120.9 (3)
C3A—C4A—H4A	119.9	C3B—C4B—H4B	119.6
C5A—C4A—H4A	119.9	C5B—C4B—H4B	119.6
C6A—C5A—C4A	118.8 (2)	C6B—C5B—C4B	118.1 (3)
C6A—C5A—H5A	120.6	C6B—C5B—H5B	120.9
C4A—C5A—H5A	120.6	C4B—C5B—H5B	120.9
C5A—C6A—C1A	119.4 (2)	C5B—C6B—C1B	119.7 (2)
C5A—C6A—C7A	131.4 (2)	C5B—C6B—C7B	131.1 (2)
C1A—C6A—C7A	108.99 (19)	C1B—C6B—C7B	109.1 (2)
O2A—C7A—C6A	110.20 (17)	O1B—C8B—N1B	126.2 (2)
O2A—C7A—C8A	112.65 (17)	O1B—C8B—C7B	126.1 (2)
C6A—C7A—C8A	101.65 (17)	N1B—C8B—C7B	107.7 (2)
O2A—C7A—C11A	104.67 (16)	O2B—C7B—C6B	110.33 (17)
C6A—C7A—C11A	117.65 (17)	O2B—C7B—C8B	112.77 (17)
C8A—C7A—C11A	110.29 (17)	C6B—C7B—C8B	101.62 (19)
O1A—C8A—N1A	126.4 (2)	O2B—C7B—C11B	104.57 (17)
O1A—C8A—C7A	125.9 (2)	C6B—C7B—C11B	118.19 (18)
N1A—C8A—C7A	107.66 (19)	C8B—C7B—C11B	109.63 (17)
O2A—C9A—C25A	106.33 (18)	O2B—C9B—C25B	107.40 (17)
O2A—C9A—C10A	105.92 (17)	O2B—C9B—C10B	104.99 (17)
C25A—C9A—C10A	115.45 (18)	C25B—C9B—C10B	115.38 (19)
O2A—C9A—H9A	109.6	O2B—C9B—H9B	109.6
C25A—C9A—H9A	109.6	C25B—C9B—H9B	109.6
C10A—C9A—H9A	109.6	C10B—C9B—H9B	109.6
C19A—C10A—C9A	114.50 (19)	C19B—C10B—C9B	113.86 (18)
C19A—C10A—C11A	119.29 (17)	C19B—C10B—C11B	120.18 (17)
C9A—C10A—C11A	104.63 (17)	C9B—C10B—C11B	104.63 (18)
C19A—C10A—H10A	105.8	C19B—C10B—H10B	105.7
C9A—C10A—H10A	105.8	C9B—C10B—H10B	105.7
C11A—C10A—H10A	105.8	C11B—C10B—H10B	105.7
C12A—C11A—C18A	101.36 (17)	C12B—C11B—C18B	101.40 (18)
C12A—C11A—C10A	123.25 (18)	C12B—C11B—C10B	123.37 (18)
C18A—C11A—C10A	108.93 (17)	C18B—C11B—C10B	108.78 (18)
C12A—C11A—C7A	113.36 (16)	C12B—C11B—C7B	113.20 (18)
C18A—C11A—C7A	105.98 (17)	C18B—C11B—C7B	106.75 (17)
C10A—C11A—C7A	102.92 (16)	C10B—C11B—C7B	102.47 (16)
C13A—C12A—C17A	119.4 (2)	C13B—C12B—C17B	118.8 (2)
C13A—C12A—C11A	131.6 (2)	C13B—C12B—C11B	131.5 (2)
C17A—C12A—C11A	108.97 (19)	C17B—C12B—C11B	109.6 (2)
C12A—C13A—C14A	118.8 (2)	C12B—C13B—C14B	119.4 (3)
C12A—C13A—H13A	120.6	C12B—C13B—H13B	120.3
C14A—C13A—H13A	120.6	C14B—C13B—H13B	120.3
C15A—C14A—C13A	120.8 (3)	C15B—C14B—C13B	121.0 (3)
C15A—C14A—H14A	119.6	C15B—C14B—H14B	119.5
C13A—C14A—H14A	119.6	C13B—C14B—H14B	119.5
C14A—C15A—C16A	121.7 (2)	C14B—C15B—C16B	121.2 (3)
C14A—C15A—H15A	119.1	C14B—C15B—H15B	119.4
C16A—C15A—H15A	119.1	C16B—C15B—H15B	119.4
C15A—C16A—C17A	117.1 (3)	C15B—C16B—C17B	117.4 (3)
C15A—C16A—H16A	121.4	C15B—C16B—H16B	121.3
C17A—C16A—H16A	121.4	C17B—C16B—H16B	121.3
C16A—C17A—C12A	122.1 (2)	C16B—C17B—C12B	122.1 (3)
C16A—C17A—N2A	127.6 (2)	C16B—C17B—N2B	128.1 (2)
C12A—C17A—N2A	110.08 (19)	C12B—C17B—N2B	109.7 (2)
O3A—C18A—N2A	126.0 (2)	O3B—C18B—N2B	126.2 (2)
O3A—C18A—C11A	125.6 (2)	O3B—C18B—C11B	125.2 (2)
N2A—C18A—C11A	108.41 (18)	N2B—C18B—C11B	108.6 (2)
C24A—C19A—C20A	117.7 (2)	C24B—C19B—C20B	118.2 (2)
C24A—C19A—C10A	119.0 (2)	C24B—C19B—C10B	119.1 (2)
C20A—C19A—C10A	123.3 (2)	C20B—C19B—C10B	122.5 (2)
C21A—C20A—C19A	121.0 (3)	C21B—C20B—C19B	121.0 (3)
C21A—C20A—H20A	119.5	C21B—C20B—H20B	119.5
C19A—C20A—H20A	119.5	C19B—C20B—H20B	119.5
C22A—C21A—C20A	120.0 (3)	C22B—C21B—C20B	120.3 (3)
C22A—C21A—H21A	120.0	C22B—C21B—H21B	119.9
C20A—C21A—H21A	120.0	C20B—C21B—H21B	119.9
C23A—C22A—C21A	120.0 (3)	C21B—C22B—C23B	120.0 (3)
C23A—C22A—H22A	120.0	C21B—C22B—H22B	120.0
C21A—C22A—H22A	120.0	C23B—C22B—H22B	120.0
C22A—C23A—C24A	119.9 (3)	C22B—C23B—C24B	119.8 (3)
C22A—C23A—H23A	120.0	C22B—C23B—H23B	120.1
C24A—C23A—H23A	120.0	C24B—C23B—H23B	120.1
C19A—C24A—C23A	121.4 (3)	C19B—C24B—C23B	120.7 (3)
C19A—C24A—H24A	119.3	C19B—C24B—H24B	119.7
C23A—C24A—H24A	119.3	C23B—C24B—H24B	119.7
C26A—C25A—C30A	118.1 (2)	C26B—C25B—C30B	118.4 (2)
C26A—C25A—C9A	122.4 (2)	C26B—C25B—C9B	121.3 (2)
C30A—C25A—C9A	119.5 (2)	C30B—C25B—C9B	120.35 (19)
C25A—C26A—C27A	121.4 (2)	C25B—C26B—C27B	121.4 (2)
C25A—C26A—H26A	119.3	C25B—C26B—H26B	119.3
C27A—C26A—H26A	119.3	C27B—C26B—H26B	119.3
C28A—C27A—C26A	119.1 (2)	C28B—C27B—C26B	118.9 (2)
C28A—C27A—H27A	120.4	C28B—C27B—H27B	120.6
C26A—C27A—H27A	120.4	C26B—C27B—H27B	120.6
C27A—C28A—C29A	120.9 (2)	C27B—C28B—C29B	121.3 (2)
C27A—C28A—Cl1A	120.7 (2)	C27B—C28B—Cl1B	120.08 (18)
C29A—C28A—Cl1A	118.4 (2)	C29B—C28B—Cl1B	118.65 (19)
C28A—C29A—C30A	119.5 (3)	C30B—C29B—C28B	119.3 (2)
C28A—C29A—H29A	120.2	C30B—C29B—H29B	120.4
C30A—C29A—H29A	120.2	C28B—C29B—H29B	120.4
C29A—C30A—C25A	121.0 (2)	C29B—C30B—C25B	120.8 (2)
C29A—C30A—H30A	119.5	C29B—C30B—H30B	119.6
C25A—C30A—H30A	119.5	C25B—C30B—H30B	119.6
N1A—C31A—C32A	114.10 (19)	N1B—C31B—C32B	113.2 (2)
N1A—C31A—H31A	108.7	N1B—C31B—H31C	108.9
C32A—C31A—H31A	108.7	C32B—C31B—H31C	108.9
N1A—C31A—H31B	108.7	N1B—C31B—H31D	108.9
C32A—C31A—H31B	108.7	C32B—C31B—H31D	108.9
H31A—C31A—H31B	107.6	H31C—C31B—H31D	107.8
C33A—C32A—C37A	118.5 (2)	C37B—C32B—C33B	117.3 (3)
C33A—C32A—C31A	121.3 (2)	C37B—C32B—C31B	120.1 (3)
C37A—C32A—C31A	120.2 (2)	C33B—C32B—C31B	122.6 (2)
C32A—C33A—C34A	120.6 (3)	C32B—C33B—C34B	121.5 (3)
C32A—C33A—H33A	119.7	C32B—C33B—H33B	119.3
C34A—C33A—H33A	119.7	C34B—C33B—H33B	119.3
C35A—C34A—C33A	120.7 (3)	C35B—C34B—C33B	120.2 (3)
C35A—C34A—H34A	119.7	C35B—C34B—H34B	119.9
C33A—C34A—H34A	119.7	C33B—C34B—H34B	119.9
C36A—C35A—C34A	119.1 (3)	C36B—C35B—C34B	119.2 (3)
C36A—C35A—H35A	120.5	C36B—C35B—H35B	120.4
C34A—C35A—H35A	120.5	C34B—C35B—H35B	120.4
C35A—C36A—C37A	120.6 (3)	C35B—C36B—C37B	120.9 (3)
C35A—C36A—H36A	119.7	C35B—C36B—H36B	119.6
C37A—C36A—H36A	119.7	C37B—C36B—H36B	119.6
C36A—C37A—C32A	120.5 (3)	C32B—C37B—C36B	121.0 (3)
C36A—C37A—H37A	119.7	C32B—C37B—H37B	119.5
C32A—C37A—H37A	119.7	C36B—C37B—H37B	119.5
O4A—C38A—N2A	119.2 (3)	O4B—C38B—N2B	119.7 (3)
O4A—C38A—C39A	122.9 (3)	O4B—C38B—C39B	121.8 (3)
N2A—C38A—C39A	117.9 (2)	N2B—C38B—C39B	118.5 (3)
C38A—C39A—H39A	109.5	C38B—C39B—H39D	109.5
C38A—C39A—H39B	109.5	C38B—C39B—H39E	109.5
H39A—C39A—H39B	109.5	H39D—C39B—H39E	109.5
C38A—C39A—H39C	109.5	C38B—C39B—H39F	109.5
H39A—C39A—H39C	109.5	H39D—C39B—H39F	109.5
H39B—C39A—H39C	109.5	H39E—C39B—H39F	109.5
C8A—N1A—C1A	110.79 (18)	C8B—N1B—C1B	110.8 (2)
C8A—N1A—C31A	124.2 (2)	C8B—N1B—C31B	124.8 (2)
C1A—N1A—C31A	123.5 (2)	C1B—N1B—C31B	124.1 (2)
C18A—N2A—C38A	125.8 (2)	C18B—N2B—C38B	126.1 (2)
C18A—N2A—C17A	108.95 (18)	C18B—N2B—C17B	109.00 (19)
C38A—N2A—C17A	125.2 (2)	C38B—N2B—C17B	124.8 (2)
C7A—O2A—C9A	109.86 (16)	C7B—O2B—C9B	108.24 (15)
C6A—C1A—C2A—C3A	2.3 (4)	C6B—C1B—C2B—C3B	−1.5 (4)
N1A—C1A—C2A—C3A	−173.7 (2)	N1B—C1B—C2B—C3B	175.2 (2)
C1A—C2A—C3A—C4A	1.3 (4)	C1B—C2B—C3B—C4B	−1.6 (5)
C2A—C3A—C4A—C5A	−3.0 (4)	C2B—C3B—C4B—C5B	2.4 (5)
C3A—C4A—C5A—C6A	1.2 (4)	C3B—C4B—C5B—C6B	−0.1 (5)
C4A—C5A—C6A—C1A	2.2 (3)	C4B—C5B—C6B—C1B	−2.9 (4)
C4A—C5A—C6A—C7A	176.5 (2)	C4B—C5B—C6B—C7B	−177.8 (3)
C2A—C1A—C6A—C5A	−4.1 (3)	C2B—C1B—C6B—C5B	3.8 (4)
N1A—C1A—C6A—C5A	172.52 (19)	N1B—C1B—C6B—C5B	−173.4 (2)
C2A—C1A—C6A—C7A	−179.6 (2)	C2B—C1B—C6B—C7B	179.8 (2)
N1A—C1A—C6A—C7A	−3.0 (2)	N1B—C1B—C6B—C7B	2.5 (3)
C5A—C6A—C7A—O2A	−47.7 (3)	C5B—C6B—C7B—O2B	48.2 (3)
C1A—C6A—C7A—O2A	127.10 (18)	C1B—C6B—C7B—O2B	−127.1 (2)
C5A—C6A—C7A—C8A	−167.3 (2)	C5B—C6B—C7B—C8B	168.0 (2)
C1A—C6A—C7A—C8A	7.4 (2)	C1B—C6B—C7B—C8B	−7.3 (2)
C5A—C6A—C7A—C11A	72.2 (3)	C5B—C6B—C7B—C11B	−72.0 (3)
C1A—C6A—C7A—C11A	−113.1 (2)	C1B—C6B—C7B—C11B	112.7 (2)
O2A—C7A—C8A—O1A	51.9 (3)	O1B—C8B—C7B—O2B	−52.8 (3)
C6A—C7A—C8A—O1A	169.8 (2)	N1B—C8B—C7B—O2B	127.95 (19)
C11A—C7A—C8A—O1A	−64.7 (3)	O1B—C8B—C7B—C6B	−170.9 (2)
O2A—C7A—C8A—N1A	−127.49 (19)	N1B—C8B—C7B—C6B	9.9 (2)
C6A—C7A—C8A—N1A	−9.6 (2)	O1B—C8B—C7B—C11B	63.3 (3)
C11A—C7A—C8A—N1A	115.97 (19)	N1B—C8B—C7B—C11B	−115.99 (19)
O2A—C9A—C10A—C19A	146.77 (18)	O2B—C9B—C10B—C19B	−156.53 (17)
C25A—C9A—C10A—C19A	−95.9 (2)	C25B—C9B—C10B—C19B	85.5 (2)
O2A—C9A—C10A—C11A	14.3 (2)	O2B—C9B—C10B—C11B	−23.4 (2)
C25A—C9A—C10A—C11A	131.70 (19)	C25B—C9B—C10B—C11B	−141.41 (18)
C19A—C10A—C11A—C12A	5.8 (3)	C19B—C10B—C11B—C12B	2.1 (3)
C9A—C10A—C11A—C12A	135.4 (2)	C9B—C10B—C11B—C12B	−127.4 (2)
C19A—C10A—C11A—C18A	124.1 (2)	C19B—C10B—C11B—C18B	−116.2 (2)
C9A—C10A—C11A—C18A	−106.30 (19)	C9B—C10B—C11B—C18B	114.32 (19)
C19A—C10A—C11A—C7A	−123.8 (2)	C19B—C10B—C11B—C7B	131.0 (2)
C9A—C10A—C11A—C7A	5.9 (2)	C9B—C10B—C11B—C7B	1.6 (2)
O2A—C7A—C11A—C12A	−160.03 (17)	O2B—C7B—C11B—C12B	156.15 (17)
C6A—C7A—C11A—C12A	77.3 (2)	C6B—C7B—C11B—C12B	−80.7 (2)
C8A—C7A—C11A—C12A	−38.6 (2)	C8B—C7B—C11B—C12B	35.0 (2)
O2A—C7A—C11A—C18A	89.68 (18)	O2B—C7B—C11B—C18B	−93.15 (19)
C6A—C7A—C11A—C18A	−33.0 (2)	C6B—C7B—C11B—C18B	30.0 (3)
C8A—C7A—C11A—C18A	−148.91 (17)	C8B—C7B—C11B—C18B	145.70 (19)
O2A—C7A—C11A—C10A	−24.6 (2)	O2B—C7B—C11B—C10B	21.1 (2)
C6A—C7A—C11A—C10A	−147.34 (18)	C6B—C7B—C11B—C10B	144.23 (19)
C8A—C7A—C11A—C10A	96.76 (19)	C8B—C7B—C11B—C10B	−100.05 (19)
C18A—C11A—C12A—C13A	−169.1 (2)	C18B—C11B—C12B—C13B	171.6 (2)
C10A—C11A—C12A—C13A	−47.3 (3)	C10B—C11B—C12B—C13B	49.9 (4)
C7A—C11A—C12A—C13A	77.8 (3)	C7B—C11B—C12B—C13B	−74.4 (3)
C18A—C11A—C12A—C17A	12.7 (2)	C18B—C11B—C12B—C17B	−10.7 (2)
C10A—C11A—C12A—C17A	134.5 (2)	C10B—C11B—C12B—C17B	−132.5 (2)
C7A—C11A—C12A—C17A	−100.4 (2)	C7B—C11B—C12B—C17B	103.2 (2)
C17A—C12A—C13A—C14A	−1.2 (3)	C17B—C12B—C13B—C14B	−0.7 (3)
C11A—C12A—C13A—C14A	−179.3 (2)	C11B—C12B—C13B—C14B	176.8 (2)
C12A—C13A—C14A—C15A	1.7 (4)	C12B—C13B—C14B—C15B	0.7 (4)
C13A—C14A—C15A—C16A	−0.7 (4)	C13B—C14B—C15B—C16B	−0.5 (4)
C14A—C15A—C16A—C17A	−0.8 (4)	C14B—C15B—C16B—C17B	0.3 (4)
C15A—C16A—C17A—C12A	1.3 (4)	C15B—C16B—C17B—C12B	−0.4 (4)
C15A—C16A—C17A—N2A	−173.3 (2)	C15B—C16B—C17B—N2B	177.0 (2)
C13A—C12A—C17A—C16A	−0.3 (3)	C13B—C12B—C17B—C16B	0.6 (4)
C11A—C12A—C17A—C16A	178.2 (2)	C11B—C12B—C17B—C16B	−177.4 (2)
C13A—C12A—C17A—N2A	175.16 (19)	C13B—C12B—C17B—N2B	−177.2 (2)
C11A—C12A—C17A—N2A	−6.4 (2)	C11B—C12B—C17B—N2B	4.8 (3)
C12A—C11A—C18A—O3A	164.8 (2)	C12B—C11B—C18B—O3B	−166.3 (2)
C10A—C11A—C18A—O3A	33.5 (3)	C10B—C11B—C18B—O3B	−34.9 (3)
C7A—C11A—C18A—O3A	−76.6 (3)	C7B—C11B—C18B—O3B	75.0 (3)
C12A—C11A—C18A—N2A	−14.9 (2)	C12B—C11B—C18B—N2B	13.1 (2)
C10A—C11A—C18A—N2A	−146.24 (18)	C10B—C11B—C18B—N2B	144.50 (18)
C7A—C11A—C18A—N2A	103.63 (19)	C7B—C11B—C18B—N2B	−105.6 (2)
C9A—C10A—C19A—C24A	129.2 (2)	C9B—C10B—C19B—C24B	−128.9 (2)
C11A—C10A—C19A—C24A	−105.8 (2)	C11B—C10B—C19B—C24B	105.9 (2)
C9A—C10A—C19A—C20A	−48.8 (3)	C9B—C10B—C19B—C20B	45.9 (3)
C11A—C10A—C19A—C20A	76.2 (3)	C11B—C10B—C19B—C20B	−79.3 (3)
C24A—C19A—C20A—C21A	1.1 (4)	C24B—C19B—C20B—C21B	−0.4 (4)
C10A—C19A—C20A—C21A	179.0 (2)	C10B—C19B—C20B—C21B	−175.2 (2)
C19A—C20A—C21A—C22A	−0.9 (4)	C19B—C20B—C21B—C22B	1.5 (4)
C20A—C21A—C22A—C23A	0.1 (5)	C20B—C21B—C22B—C23B	−1.4 (5)
C21A—C22A—C23A—C24A	0.5 (5)	C21B—C22B—C23B—C24B	0.1 (5)
C20A—C19A—C24A—C23A	−0.4 (4)	C20B—C19B—C24B—C23B	−0.9 (3)
C10A—C19A—C24A—C23A	−178.5 (2)	C10B—C19B—C24B—C23B	174.1 (2)
C22A—C23A—C24A—C19A	−0.4 (4)	C22B—C23B—C24B—C19B	1.1 (4)
O2A—C9A—C25A—C26A	−126.8 (2)	O2B—C9B—C25B—C26B	116.1 (2)
C10A—C9A—C25A—C26A	116.1 (3)	C10B—C9B—C25B—C26B	−127.2 (2)
O2A—C9A—C25A—C30A	51.2 (3)	O2B—C9B—C25B—C30B	−61.6 (3)
C10A—C9A—C25A—C30A	−65.9 (3)	C10B—C9B—C25B—C30B	55.0 (3)
C30A—C25A—C26A—C27A	0.4 (4)	C30B—C25B—C26B—C27B	−0.2 (4)
C9A—C25A—C26A—C27A	178.5 (2)	C9B—C25B—C26B—C27B	−178.0 (2)
C25A—C26A—C27A—C28A	−0.6 (4)	C25B—C26B—C27B—C28B	0.7 (4)
C26A—C27A—C28A—C29A	0.3 (4)	C26B—C27B—C28B—C29B	−1.4 (4)
C26A—C27A—C28A—Cl1A	−179.4 (2)	C26B—C27B—C28B—Cl1B	177.89 (19)
C27A—C28A—C29A—C30A	0.2 (4)	C27B—C28B—C29B—C30B	1.4 (4)
Cl1A—C28A—C29A—C30A	179.9 (2)	Cl1B—C28B—C29B—C30B	−177.82 (18)
C28A—C29A—C30A—C25A	−0.4 (4)	C28B—C29B—C30B—C25B	−0.9 (4)
C26A—C25A—C30A—C29A	0.1 (4)	C26B—C25B—C30B—C29B	0.2 (3)
C9A—C25A—C30A—C29A	−178.0 (2)	C9B—C25B—C30B—C29B	178.1 (2)
N1A—C31A—C32A—C33A	−49.5 (4)	N1B—C31B—C32B—C37B	−153.4 (3)
N1A—C31A—C32A—C37A	133.2 (2)	N1B—C31B—C32B—C33B	26.5 (4)
C37A—C32A—C33A—C34A	0.4 (4)	C37B—C32B—C33B—C34B	−0.6 (5)
C31A—C32A—C33A—C34A	−176.9 (3)	C31B—C32B—C33B—C34B	179.5 (3)
C32A—C33A—C34A—C35A	−0.2 (5)	C32B—C33B—C34B—C35B	−0.2 (5)
C33A—C34A—C35A—C36A	−0.2 (5)	C33B—C34B—C35B—C36B	0.7 (6)
C34A—C35A—C36A—C37A	0.3 (5)	C34B—C35B—C36B—C37B	−0.4 (6)
C35A—C36A—C37A—C32A	−0.1 (4)	C33B—C32B—C37B—C36B	0.9 (5)
C33A—C32A—C37A—C36A	−0.3 (4)	C31B—C32B—C37B—C36B	−179.2 (3)
C31A—C32A—C37A—C36A	177.1 (2)	C35B—C36B—C37B—C32B	−0.4 (6)
O1A—C8A—N1A—C1A	−170.9 (2)	O1B—C8B—N1B—C1B	171.6 (2)
C7A—C8A—N1A—C1A	8.5 (2)	C7B—C8B—N1B—C1B	−9.1 (2)
O1A—C8A—N1A—C31A	−4.2 (4)	O1B—C8B—N1B—C31B	−2.0 (4)
C7A—C8A—N1A—C31A	175.14 (19)	C7B—C8B—N1B—C31B	177.3 (2)
C2A—C1A—N1A—C8A	172.7 (2)	C2B—C1B—N1B—C8B	−172.7 (2)
C6A—C1A—N1A—C8A	−3.7 (2)	C6B—C1B—N1B—C8B	4.4 (3)
C2A—C1A—N1A—C31A	5.9 (3)	C2B—C1B—N1B—C31B	1.0 (4)
C6A—C1A—N1A—C31A	−170.5 (2)	C6B—C1B—N1B—C31B	178.1 (2)
C32A—C31A—N1A—C8A	124.1 (2)	C32B—C31B—N1B—C8B	−125.2 (2)
C32A—C31A—N1A—C1A	−70.9 (3)	C32B—C31B—N1B—C1B	62.0 (3)
O3A—C18A—N2A—C38A	13.6 (4)	O3B—C18B—N2B—C38B	−15.3 (4)
C11A—C18A—N2A—C38A	−166.6 (2)	C11B—C18B—N2B—C38B	165.3 (2)
O3A—C18A—N2A—C17A	−167.7 (2)	O3B—C18B—N2B—C17B	168.3 (2)
C11A—C18A—N2A—C17A	12.0 (2)	C11B—C18B—N2B—C17B	−11.1 (3)
O4A—C38A—N2A—C18A	171.2 (2)	O4B—C38B—N2B—C18B	−175.4 (3)
C39A—C38A—N2A—C18A	−10.0 (4)	C39B—C38B—N2B—C18B	4.2 (4)
O4A—C38A—N2A—C17A	−7.3 (4)	O4B—C38B—N2B—C17B	0.5 (5)
C39A—C38A—N2A—C17A	171.6 (2)	C39B—C38B—N2B—C17B	−179.9 (3)
C16A—C17A—N2A—C18A	171.4 (2)	C16B—C17B—N2B—C18B	−173.6 (2)
C12A—C17A—N2A—C18A	−3.7 (3)	C12B—C17B—N2B—C18B	4.1 (3)
C16A—C17A—N2A—C38A	−9.9 (4)	C16B—C17B—N2B—C38B	9.9 (4)
C12A—C17A—N2A—C38A	175.0 (2)	C12B—C17B—N2B—C38B	−172.4 (2)
C6A—C7A—O2A—C9A	163.65 (17)	C6B—C7B—O2B—C9B	−166.23 (18)
C8A—C7A—O2A—C9A	−83.6 (2)	C8B—C7B—O2B—C9B	80.9 (2)
C11A—C7A—O2A—C9A	36.2 (2)	C11B—C7B—O2B—C9B	−38.1 (2)
C25A—C9A—O2A—C7A	−155.90 (17)	C25B—C9B—O2B—C7B	162.90 (17)
C10A—C9A—O2A—C7A	−32.6 (2)	C10B—C9B—O2B—C7B	39.6 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C5A—H5A···O3A	0.93	2.57	3.157 (3)	122
C5B—H5B···O3B	0.93	2.56	3.118 (4)	119
C9A—H9A···O1A	0.98	2.69	3.152 (3)	109
C9B—H9B···O1B	0.98	2.53	3.088 (3)	116
C10A—H10A···O3A	0.98	2.39	2.881 (3)	111
C10B—H10B···O3B	0.98	2.34	2.871 (3)	113
C13A—H13A···O1A	0.93	2.64	3.157 (3)	115
C13B—H13B···O1B	0.93	2.49	3.003 (3)	115
C16A—H16A···O4A	0.93	2.30	2.840 (4)	117
C16B—H16B···O4B	0.93	2.29	2.835 (5)	117
C20A—H20A···O1A	0.93	2.43	3.256 (3)	148
C20B—H20B···O1B	0.93	2.70	3.515 (3)	147
C27B—H27B···O1A^i	0.93	2.59	3.374 (3)	142
C30A—H30A···O3A	0.93	2.47	3.314 (3)	151
C30B—H30B···O3B	0.93	2.85	3.701 (3)	153
C31A—H31A···O1A	0.97	2.53	2.913 (3)	104
C31B—H31D···O1B	0.97	2.55	2.921 (3)	104
C15A—H15A···Cg3(C19B–C24B)	0.93	2.91	3.808 (14)	163
C33A—H33A···Cg4(C12A–C17A)	0.93	2.89	3.717 (3)	149
C33B—H33B···Cg5(C12B–C17B)	0.93	2.64	3.485 (3)	151

Symmetry code: (i) x−1, y+1, z.

(III) 1''-Acetyl-1-benzyl-4',5'-diphenyl-4',5'-dihydrodispiro[indoline-3,2'-furan-3',3''-indoline]-2,2''-dione

Crystal data

C39H30N2O4	F(000) = 1240
Mr = 590.65	Dx = 1.286 Mg m^−3
Triclinic, P1	Melting point: 456 K
a = 9.7565 (10) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.6868 (16) Å	Cell parameters from 5092 reflections
c = 19.9593 (19) Å	θ = 2.4–21.3°
α = 71.653 (2)°	µ = 0.08 mm^−1
β = 81.657 (2)°	T = 294 K
γ = 89.314 (2)°	Needle, colorless
V = 3049.7 (5) Å^3	0.11 × 0.08 × 0.06 mm
Z = 4

Data collection

Bruker SMART APEX CCD area-detector diffractometer	6882 reflections with I > 2σ(I)
ω scans	Rint = 0.036
Absorption correction: multi-scan (SADABS; Bruker, 2001)	θmax = 25.0°, θmin = 1.4°
Tmin = 0.96, Tmax = 0.99	h = −11→11
29800 measured reflections	k = −19→19
10763 independent reflections	l = −23→23

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.070	H-atom parameters constrained
wR(F^2) = 0.149	w = 1/[σ^2(Fo^2) + (0.0505P)^2 + 0.8037P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max < 0.001
10763 reflections	Δρmax = 0.22 e Å^−3
813 parameters	Δρmin = −0.17 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
C1A	0.9292 (3)	0.66340 (16)	0.69310 (14)	0.0573 (7)
C2A	1.0358 (4)	0.66726 (19)	0.63901 (16)	0.0743 (9)
H2A	1.0192	0.6610	0.5962	0.089*
C3A	1.1680 (4)	0.6808 (2)	0.65046 (19)	0.0818 (11)
H3A	1.2419	0.6840	0.6145	0.098*
C4A	1.1935 (3)	0.6896 (2)	0.71335 (19)	0.0767 (10)
H4A	1.2841	0.6977	0.7199	0.092*
C5A	1.0845 (3)	0.68656 (18)	0.76760 (16)	0.0655 (8)
H5A	1.1014	0.6920	0.8107	0.079*
C6A	0.9517 (3)	0.67536 (16)	0.75628 (14)	0.0509 (7)
C7A	0.8153 (3)	0.66699 (16)	0.80431 (13)	0.0485 (7)
C8A	0.7161 (3)	0.63756 (17)	0.76209 (14)	0.0542 (7)
C9A	0.7062 (3)	0.61634 (16)	0.92145 (13)	0.0479 (6)
H9A	0.6242	0.5864	0.9166	0.057*
C10A	0.6811 (2)	0.71203 (15)	0.90047 (13)	0.0448 (6)
H10A	0.7333	0.7339	0.9298	0.054*
C11A	0.7580 (2)	0.74921 (15)	0.82183 (13)	0.0454 (6)
C12A	0.6900 (3)	0.80860 (16)	0.76294 (13)	0.0505 (7)
C13A	0.5626 (3)	0.80414 (19)	0.74198 (15)	0.0619 (8)
H13A	0.5011	0.7589	0.7668	0.074*
C14A	0.5265 (4)	0.8669 (2)	0.68415 (17)	0.0789 (10)
H14A	0.4399	0.8641	0.6705	0.095*
C15A	0.6162 (5)	0.9325 (2)	0.64708 (18)	0.0874 (11)
H15A	0.5906	0.9737	0.6078	0.105*
C16A	0.7447 (4)	0.9396 (2)	0.66623 (17)	0.0800 (10)
H16A	0.8059	0.9847	0.6406	0.096*
C17A	0.7796 (3)	0.87694 (17)	0.72516 (15)	0.0602 (8)
C18A	0.8842 (3)	0.80232 (17)	0.82162 (16)	0.0546 (7)
C19A	0.5318 (3)	0.73458 (16)	0.91701 (13)	0.0471 (6)
C20A	0.4203 (3)	0.6902 (2)	0.90795 (15)	0.0654 (8)
H20A	0.4367	0.6463	0.8888	0.078*
C21A	0.2860 (3)	0.7099 (3)	0.92674 (18)	0.0841 (10)
H21A	0.2129	0.6792	0.9203	0.101*
C22A	0.2593 (4)	0.7738 (3)	0.9546 (2)	0.0932 (12)
H22A	0.1683	0.7872	0.9670	0.112*
C23A	0.3672 (4)	0.8184 (2)	0.96447 (19)	0.0870 (11)
H23A	0.3493	0.8623	0.9835	0.104*
C24A	0.5030 (3)	0.79864 (18)	0.94625 (15)	0.0622 (8)
H24A	0.5755	0.8289	0.9538	0.075*
C25A	0.7417 (3)	0.57877 (16)	0.99551 (13)	0.0496 (7)
C26A	0.6404 (3)	0.54221 (18)	1.05194 (15)	0.0655 (8)
H26A	0.5492	0.5393	1.0441	0.079*
C27A	0.6726 (5)	0.5095 (2)	1.12059 (17)	0.0824 (11)
H27A	0.6026	0.4857	1.1586	0.099*
C28A	0.8047 (5)	0.5119 (2)	1.13261 (19)	0.0899 (11)
H28A	0.8260	0.4897	1.1787	0.108*
C29A	0.9057 (4)	0.5469 (3)	1.0774 (2)	0.1079 (14)
H29A	0.9970	0.5481	1.0854	0.130*
C30A	0.8743 (3)	0.5807 (2)	1.00904 (17)	0.0891 (11)
H30A	0.9449	0.6052	0.9716	0.107*
C31A	0.7281 (4)	0.6229 (2)	0.64126 (16)	0.0827 (10)
H31A	0.6300	0.6093	0.6573	0.099*
H31B	0.7716	0.5729	0.6345	0.099*
C32A	0.7457 (3)	0.6925 (2)	0.57063 (15)	0.0659 (8)
C33A	0.7514 (3)	0.7765 (2)	0.56645 (17)	0.0729 (9)
H33A	0.7454	0.7912	0.6080	0.087*
C34A	0.7660 (3)	0.8388 (2)	0.50110 (19)	0.0811 (10)
H34A	0.7698	0.8952	0.4990	0.097*
C35A	0.7748 (3)	0.8187 (3)	0.43915 (19)	0.0877 (11)
H35A	0.7847	0.8611	0.3952	0.105*
C36A	0.7687 (3)	0.7357 (3)	0.44279 (18)	0.0852 (11)
H36A	0.7741	0.7215	0.4010	0.102*
C37A	0.7548 (3)	0.6729 (2)	0.50763 (18)	0.0752 (9)
H37A	0.7514	0.6166	0.5093	0.090*
C38A	1.0177 (4)	0.9267 (3)	0.7323 (3)	0.1062 (14)
C39A	1.1367 (4)	0.9099 (3)	0.7717 (3)	0.153 (2)
H39A	1.1168	0.9272	0.8135	0.230*
H39B	1.2172	0.9409	0.7417	0.230*
H39C	1.1539	0.8505	0.7855	0.230*
N1A	0.7870 (3)	0.64435 (14)	0.69650 (12)	0.0621 (6)
N2A	0.9007 (3)	0.87137 (14)	0.75878 (13)	0.0664 (7)
O1A	0.5965 (2)	0.61316 (13)	0.78326 (10)	0.0718 (6)
O2A	0.82178 (18)	0.60682 (10)	0.87153 (9)	0.0533 (5)
O3A	0.9568 (2)	0.78663 (13)	0.86773 (12)	0.0708 (6)
O4A	1.0189 (4)	0.9846 (2)	0.6787 (2)	0.1670 (15)
C1B	0.3966 (3)	0.66787 (18)	0.19443 (15)	0.0611 (8)
C2B	0.3740 (4)	0.6507 (2)	0.13385 (17)	0.0855 (11)
H2B	0.4401	0.6656	0.0930	0.103*
C3B	0.2513 (4)	0.6109 (3)	0.13551 (19)	0.1064 (14)
H3B	0.2341	0.5982	0.0953	0.128*
C4B	0.1526 (4)	0.5894 (3)	0.1956 (2)	0.1095 (14)
H4B	0.0709	0.5610	0.1960	0.131*
C5B	0.1743 (3)	0.6098 (2)	0.25536 (17)	0.0845 (11)
H5B	0.1070	0.5962	0.2957	0.101*
C6B	0.2955 (3)	0.65014 (18)	0.25435 (14)	0.0587 (8)
C7B	0.3512 (3)	0.67667 (17)	0.31074 (13)	0.0525 (7)
C8B	0.5065 (3)	0.69567 (17)	0.27855 (16)	0.0558 (7)
C9B	0.3493 (3)	0.64670 (16)	0.43178 (13)	0.0517 (7)
H9B	0.4456	0.6654	0.4285	0.062*
C10B	0.2580 (3)	0.72289 (16)	0.41355 (13)	0.0485 (7)
H10B	0.1624	0.6999	0.4267	0.058*
C11B	0.2836 (3)	0.75674 (16)	0.32999 (13)	0.0471 (6)
C12B	0.3621 (3)	0.83932 (16)	0.29240 (13)	0.0487 (7)
C13B	0.4889 (3)	0.86791 (18)	0.30007 (15)	0.0598 (8)
H13B	0.5388	0.8346	0.3343	0.072*
C14B	0.5409 (4)	0.9463 (2)	0.25652 (19)	0.0748 (9)
H14B	0.6266	0.9660	0.2613	0.090*
C15B	0.4675 (4)	0.9952 (2)	0.20653 (19)	0.0818 (11)
H15B	0.5052	1.0475	0.1771	0.098*
C16B	0.3397 (4)	0.9695 (2)	0.19824 (16)	0.0746 (9)
H16B	0.2898	1.0038	0.1644	0.090*
C17B	0.2877 (3)	0.89059 (18)	0.24230 (14)	0.0564 (7)
C18B	0.1444 (3)	0.77372 (19)	0.30262 (15)	0.0582 (7)
C19B	0.2660 (3)	0.78642 (16)	0.45256 (12)	0.0476 (7)
C20B	0.3841 (3)	0.80219 (18)	0.47761 (14)	0.0576 (7)
H20B	0.4648	0.7748	0.4684	0.069*
C21B	0.3842 (4)	0.8580 (2)	0.51612 (16)	0.0697 (9)
H21B	0.4649	0.8680	0.5324	0.084*
C22B	0.2665 (4)	0.8985 (2)	0.53035 (17)	0.0766 (9)
H22B	0.2666	0.9357	0.5566	0.092*
C23B	0.1492 (4)	0.8841 (2)	0.50592 (18)	0.0769 (9)
H23B	0.0690	0.9119	0.5152	0.092*
C24B	0.1486 (3)	0.82850 (19)	0.46735 (15)	0.0637 (8)
H24B	0.0676	0.8192	0.4510	0.076*
C25B	0.3041 (3)	0.58141 (17)	0.50313 (14)	0.0550 (7)
C26B	0.3909 (3)	0.5596 (2)	0.55366 (17)	0.0732 (9)
H26B	0.4791	0.5849	0.5436	0.088*
C27B	0.3486 (4)	0.5001 (2)	0.61952 (19)	0.0912 (11)
H27B	0.4080	0.4864	0.6536	0.109*
C28B	0.2208 (5)	0.4616 (2)	0.63468 (19)	0.0912 (11)
H28B	0.1930	0.4212	0.6788	0.109*
C29B	0.1340 (4)	0.4823 (2)	0.58510 (19)	0.0875 (11)
H29B	0.0466	0.4559	0.5952	0.105*
C30B	0.1749 (3)	0.54203 (19)	0.51983 (15)	0.0712 (9)
H30B	0.1141	0.5561	0.4864	0.085*
C31B	0.6528 (3)	0.70634 (19)	0.16345 (17)	0.0747 (9)
H31C	0.6576	0.6628	0.1405	0.090*
H31D	0.7249	0.6963	0.1936	0.090*
C32B	0.6829 (3)	0.79056 (19)	0.10680 (14)	0.0586 (8)
C33B	0.6056 (4)	0.8591 (2)	0.10648 (16)	0.0795 (10)
H33B	0.5279	0.8535	0.1409	0.095*
C34B	0.6406 (5)	0.9364 (2)	0.05598 (19)	0.1055 (14)
H34B	0.5865	0.9825	0.0567	0.127*
C35B	0.7536 (5)	0.9463 (3)	0.0051 (2)	0.1127 (15)
H35B	0.7775	0.9989	−0.0286	0.135*
C36B	0.8309 (4)	0.8786 (3)	0.00398 (19)	0.1021 (13)
H36B	0.9077	0.8847	−0.0310	0.123*
C37B	0.7965 (3)	0.8007 (2)	0.05428 (17)	0.0797 (10)
H37B	0.8502	0.7547	0.0529	0.096*
C38B	0.0523 (4)	0.8859 (3)	0.2049 (2)	0.0951 (12)
C39B	−0.0759 (4)	0.8353 (3)	0.2140 (2)	0.1394 (19)
H39D	−0.1259	0.8265	0.2610	0.209*
H39E	−0.0528	0.7817	0.2079	0.209*
H39F	−0.1325	0.8648	0.1791	0.209*
N1B	0.5191 (2)	0.69772 (14)	0.20844 (12)	0.0609 (6)
N2B	0.1565 (2)	0.85061 (16)	0.24650 (12)	0.0625 (6)
O1B	0.6002 (2)	0.70484 (13)	0.30892 (11)	0.0701 (6)
O2B	0.33736 (19)	0.61006 (11)	0.37630 (9)	0.0595 (5)
O3B	0.0413 (2)	0.72933 (15)	0.32619 (11)	0.0780 (6)
O4B	0.0744 (3)	0.9560 (2)	0.16236 (17)	0.1432 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1A	0.075 (2)	0.0444 (16)	0.0443 (17)	0.0066 (14)	0.0055 (15)	−0.0084 (13)
C2A	0.092 (3)	0.069 (2)	0.0536 (19)	0.0109 (19)	0.0090 (18)	−0.0172 (16)
C3A	0.086 (3)	0.076 (2)	0.059 (2)	0.0177 (19)	0.0250 (19)	−0.0039 (18)
C4A	0.062 (2)	0.077 (2)	0.072 (2)	0.0071 (17)	0.0107 (18)	−0.0061 (18)
C5A	0.064 (2)	0.065 (2)	0.0571 (19)	0.0076 (16)	−0.0002 (16)	−0.0088 (15)
C6A	0.0553 (18)	0.0451 (16)	0.0443 (16)	0.0033 (13)	0.0038 (13)	−0.0079 (13)
C7A	0.0552 (16)	0.0458 (16)	0.0383 (15)	−0.0008 (13)	−0.0007 (12)	−0.0072 (12)
C8A	0.0650 (19)	0.0464 (17)	0.0478 (17)	−0.0049 (14)	−0.0014 (15)	−0.0132 (13)
C9A	0.0474 (15)	0.0495 (16)	0.0430 (15)	−0.0061 (12)	0.0015 (12)	−0.0125 (13)
C10A	0.0448 (15)	0.0489 (16)	0.0395 (14)	−0.0064 (12)	−0.0035 (11)	−0.0133 (12)
C11A	0.0459 (15)	0.0453 (15)	0.0421 (15)	−0.0034 (12)	0.0007 (12)	−0.0127 (12)
C12A	0.0595 (18)	0.0485 (16)	0.0390 (15)	0.0042 (14)	0.0026 (13)	−0.0121 (13)
C13A	0.068 (2)	0.071 (2)	0.0462 (17)	0.0087 (16)	−0.0085 (15)	−0.0178 (16)
C14A	0.094 (3)	0.091 (3)	0.051 (2)	0.031 (2)	−0.0164 (19)	−0.0208 (19)
C15A	0.126 (3)	0.078 (3)	0.053 (2)	0.040 (3)	−0.013 (2)	−0.0144 (19)
C16A	0.121 (3)	0.051 (2)	0.051 (2)	0.006 (2)	0.016 (2)	−0.0048 (16)
C17A	0.076 (2)	0.0481 (18)	0.0493 (17)	0.0037 (15)	0.0090 (16)	−0.0138 (15)
C18A	0.0502 (17)	0.0527 (18)	0.0604 (19)	−0.0051 (14)	0.0034 (15)	−0.0220 (16)
C19A	0.0501 (16)	0.0518 (16)	0.0350 (14)	−0.0022 (13)	−0.0026 (12)	−0.0090 (13)
C20A	0.0540 (19)	0.082 (2)	0.0605 (19)	−0.0038 (16)	−0.0058 (15)	−0.0250 (17)
C21A	0.050 (2)	0.121 (3)	0.077 (2)	−0.005 (2)	−0.0080 (17)	−0.025 (2)
C22A	0.058 (2)	0.116 (3)	0.092 (3)	0.021 (2)	0.004 (2)	−0.021 (2)
C23A	0.089 (3)	0.077 (2)	0.088 (3)	0.021 (2)	0.009 (2)	−0.027 (2)
C24A	0.065 (2)	0.0602 (19)	0.0569 (18)	0.0019 (15)	0.0019 (15)	−0.0178 (15)
C25A	0.0560 (17)	0.0437 (15)	0.0442 (16)	−0.0009 (13)	0.0009 (13)	−0.0107 (13)
C26A	0.084 (2)	0.0594 (19)	0.0487 (18)	−0.0217 (16)	0.0037 (16)	−0.0167 (15)
C27A	0.134 (3)	0.058 (2)	0.045 (2)	−0.032 (2)	0.015 (2)	−0.0134 (16)
C28A	0.139 (4)	0.068 (2)	0.057 (2)	0.019 (2)	−0.024 (3)	−0.0087 (18)
C29A	0.089 (3)	0.161 (4)	0.067 (3)	0.033 (3)	−0.029 (2)	−0.021 (3)
C30A	0.064 (2)	0.133 (3)	0.055 (2)	0.007 (2)	−0.0074 (17)	−0.009 (2)
C31A	0.120 (3)	0.073 (2)	0.064 (2)	−0.013 (2)	−0.0082 (19)	−0.0354 (19)
C32A	0.071 (2)	0.080 (2)	0.0531 (19)	−0.0031 (17)	−0.0042 (15)	−0.0322 (17)
C33A	0.084 (2)	0.083 (2)	0.057 (2)	0.0093 (19)	−0.0078 (17)	−0.0304 (19)
C34A	0.078 (2)	0.088 (3)	0.072 (2)	0.0153 (19)	−0.0113 (19)	−0.019 (2)
C35A	0.068 (2)	0.126 (4)	0.060 (2)	0.009 (2)	−0.0130 (17)	−0.014 (2)
C36A	0.066 (2)	0.144 (4)	0.052 (2)	0.001 (2)	−0.0084 (16)	−0.039 (2)
C37A	0.069 (2)	0.103 (3)	0.067 (2)	−0.0035 (18)	−0.0069 (17)	−0.046 (2)
C38A	0.094 (3)	0.073 (3)	0.127 (4)	−0.038 (2)	0.024 (3)	−0.013 (3)
C39A	0.073 (3)	0.123 (4)	0.234 (6)	−0.056 (3)	−0.002 (3)	−0.020 (4)
N1A	0.0794 (18)	0.0598 (16)	0.0482 (14)	−0.0066 (13)	0.0000 (13)	−0.0228 (12)
N2A	0.0694 (17)	0.0474 (15)	0.0700 (17)	−0.0157 (12)	0.0150 (14)	−0.0119 (13)
O1A	0.0723 (14)	0.0779 (15)	0.0660 (13)	−0.0204 (12)	−0.0014 (11)	−0.0272 (11)
O2A	0.0609 (11)	0.0477 (11)	0.0436 (10)	0.0033 (9)	0.0017 (9)	−0.0079 (9)
O3A	0.0532 (12)	0.0824 (15)	0.0804 (15)	−0.0144 (11)	−0.0094 (11)	−0.0303 (12)
O4A	0.157 (3)	0.120 (3)	0.158 (3)	−0.072 (2)	0.015 (2)	0.035 (2)
C1B	0.074 (2)	0.0552 (18)	0.0505 (18)	−0.0120 (15)	0.0078 (15)	−0.0183 (14)
C2B	0.105 (3)	0.094 (3)	0.055 (2)	−0.024 (2)	0.0153 (19)	−0.0313 (19)
C3B	0.127 (3)	0.139 (4)	0.063 (2)	−0.041 (3)	0.001 (2)	−0.052 (2)
C4B	0.114 (3)	0.146 (4)	0.077 (3)	−0.060 (3)	0.001 (2)	−0.052 (3)
C5B	0.087 (2)	0.107 (3)	0.059 (2)	−0.044 (2)	0.0105 (17)	−0.0322 (19)
C6B	0.0668 (19)	0.0604 (18)	0.0451 (16)	−0.0179 (15)	0.0060 (14)	−0.0170 (14)
C7B	0.0590 (17)	0.0506 (16)	0.0416 (15)	−0.0122 (13)	0.0053 (13)	−0.0109 (13)
C8B	0.0609 (19)	0.0415 (16)	0.060 (2)	−0.0051 (14)	0.0005 (16)	−0.0122 (14)
C9B	0.0593 (17)	0.0487 (16)	0.0445 (16)	−0.0060 (13)	−0.0009 (13)	−0.0135 (13)
C10B	0.0471 (15)	0.0536 (17)	0.0386 (14)	−0.0078 (13)	0.0003 (12)	−0.0085 (13)
C11B	0.0453 (15)	0.0530 (16)	0.0394 (14)	−0.0086 (12)	−0.0007 (12)	−0.0115 (12)
C12B	0.0540 (17)	0.0509 (16)	0.0377 (15)	−0.0038 (13)	0.0046 (13)	−0.0139 (13)
C13B	0.0600 (19)	0.0610 (19)	0.0575 (18)	−0.0105 (15)	0.0063 (14)	−0.0235 (15)
C14B	0.080 (2)	0.063 (2)	0.079 (2)	−0.0249 (18)	0.0153 (19)	−0.0297 (19)
C15B	0.111 (3)	0.050 (2)	0.072 (2)	−0.017 (2)	0.026 (2)	−0.0175 (18)
C16B	0.101 (3)	0.062 (2)	0.0511 (19)	0.0087 (19)	0.0057 (18)	−0.0121 (16)
C17B	0.0667 (19)	0.0594 (19)	0.0396 (16)	0.0005 (15)	0.0045 (14)	−0.0163 (14)
C18B	0.0563 (19)	0.073 (2)	0.0447 (17)	−0.0074 (16)	0.0002 (14)	−0.0202 (15)
C19B	0.0513 (17)	0.0504 (16)	0.0333 (14)	−0.0008 (13)	0.0003 (12)	−0.0051 (12)
C20B	0.0581 (18)	0.0666 (19)	0.0519 (17)	0.0027 (15)	−0.0077 (14)	−0.0242 (15)
C21B	0.079 (2)	0.075 (2)	0.060 (2)	0.0017 (18)	−0.0178 (17)	−0.0246 (17)
C22B	0.110 (3)	0.062 (2)	0.061 (2)	0.005 (2)	−0.012 (2)	−0.0249 (17)
C23B	0.083 (2)	0.069 (2)	0.077 (2)	0.0231 (18)	−0.0006 (19)	−0.0263 (19)
C24B	0.0599 (19)	0.069 (2)	0.0582 (18)	0.0064 (16)	−0.0058 (15)	−0.0157 (16)
C25B	0.0678 (19)	0.0471 (17)	0.0463 (16)	0.0002 (14)	−0.0012 (15)	−0.0125 (13)
C26B	0.070 (2)	0.068 (2)	0.069 (2)	0.0083 (17)	−0.0100 (18)	−0.0045 (18)
C27B	0.097 (3)	0.086 (3)	0.067 (2)	0.018 (2)	−0.017 (2)	0.009 (2)
C28B	0.116 (3)	0.069 (2)	0.060 (2)	0.010 (2)	0.010 (2)	0.0097 (18)
C29B	0.100 (3)	0.076 (2)	0.064 (2)	−0.021 (2)	0.013 (2)	−0.0013 (19)
C30B	0.084 (2)	0.072 (2)	0.0478 (18)	−0.0184 (18)	−0.0018 (16)	−0.0068 (16)
C31B	0.071 (2)	0.064 (2)	0.082 (2)	−0.0030 (16)	0.0209 (17)	−0.0281 (18)
C32B	0.0624 (18)	0.066 (2)	0.0497 (17)	−0.0102 (16)	0.0081 (14)	−0.0276 (15)
C33B	0.104 (3)	0.066 (2)	0.058 (2)	−0.008 (2)	0.0207 (18)	−0.0188 (18)
C34B	0.161 (4)	0.070 (3)	0.069 (2)	−0.005 (2)	0.021 (3)	−0.014 (2)
C35B	0.162 (4)	0.091 (3)	0.065 (3)	−0.032 (3)	0.021 (3)	−0.012 (2)
C36B	0.102 (3)	0.129 (4)	0.062 (2)	−0.043 (3)	0.030 (2)	−0.028 (3)
C37B	0.069 (2)	0.104 (3)	0.065 (2)	−0.0132 (19)	0.0149 (17)	−0.037 (2)
C38B	0.092 (3)	0.131 (4)	0.053 (2)	0.018 (3)	−0.019 (2)	−0.014 (2)
C39B	0.094 (3)	0.191 (5)	0.132 (4)	−0.004 (3)	−0.070 (3)	−0.026 (4)
N1B	0.0604 (15)	0.0591 (15)	0.0578 (16)	−0.0096 (12)	0.0139 (12)	−0.0206 (12)
N2B	0.0638 (16)	0.0783 (18)	0.0427 (14)	0.0073 (14)	−0.0105 (12)	−0.0144 (13)
O1B	0.0590 (13)	0.0707 (14)	0.0786 (15)	−0.0013 (11)	−0.0114 (11)	−0.0201 (12)
O2B	0.0795 (13)	0.0503 (11)	0.0437 (11)	−0.0117 (10)	0.0029 (9)	−0.0125 (9)
O3B	0.0524 (13)	0.1065 (18)	0.0683 (14)	−0.0194 (12)	−0.0023 (11)	−0.0203 (13)
O4B	0.125 (2)	0.165 (3)	0.099 (2)	0.021 (2)	−0.0390 (19)	0.025 (2)

Geometric parameters (Å, º)

C1A—C2A	1.372 (4)	C1B—C2B	1.375 (4)
C1A—C6A	1.385 (4)	C1B—C6B	1.390 (4)
C1A—N1A	1.414 (4)	C1B—N1B	1.398 (4)
C2A—C3A	1.376 (5)	C2B—C3B	1.367 (5)
C2A—H2A	0.9300	C2B—H2B	0.9300
C3A—C4A	1.367 (5)	C3B—C4B	1.377 (5)
C3A—H3A	0.9300	C3B—H3B	0.9300
C4A—C5A	1.392 (4)	C4B—C5B	1.384 (4)
C4A—H4A	0.9300	C4B—H4B	0.9300
C5A—C6A	1.372 (4)	C5B—C6B	1.362 (4)
C5A—H5A	0.9300	C5B—H5B	0.9300
C6A—C7A	1.504 (3)	C6B—C7B	1.501 (4)
C7A—O2A	1.410 (3)	C7B—O2B	1.415 (3)
C7A—C8A	1.548 (4)	C7B—C8B	1.552 (4)
C7A—C11A	1.595 (3)	C7B—C11B	1.611 (4)
C8A—O1A	1.211 (3)	C8B—O1B	1.204 (3)
C8A—N1A	1.360 (3)	C8B—N1B	1.376 (4)
C9A—O2A	1.435 (3)	C9B—O2B	1.442 (3)
C9A—C25A	1.503 (4)	C9B—C25B	1.504 (4)
C9A—C10A	1.544 (3)	C9B—C10B	1.523 (4)
C9A—H9A	0.9800	C9B—H9B	0.9800
C10A—C19A	1.516 (3)	C10B—C19B	1.508 (4)
C10A—C11A	1.571 (3)	C10B—C11B	1.566 (3)
C10A—H10A	0.9800	C10B—H10B	0.9800
C11A—C12A	1.510 (4)	C11B—C12B	1.502 (3)
C11A—C18A	1.525 (4)	C11B—C18B	1.528 (4)
C12A—C13A	1.377 (4)	C12B—C13B	1.377 (4)
C12A—C17A	1.388 (4)	C12B—C17B	1.384 (4)
C13A—C14A	1.379 (4)	C13B—C14B	1.377 (4)
C13A—H13A	0.9300	C13B—H13B	0.9300
C14A—C15A	1.356 (5)	C14B—C15B	1.362 (5)
C14A—H14A	0.9300	C14B—H14B	0.9300
C15A—C16A	1.380 (5)	C15B—C16B	1.372 (5)
C15A—H15A	0.9300	C15B—H15B	0.9300
C16A—C17A	1.387 (4)	C16B—C17B	1.387 (4)
C16A—H16A	0.9300	C16B—H16B	0.9300
C17A—N2A	1.429 (4)	C17B—N2B	1.430 (3)
C18A—O3A	1.204 (3)	C18B—O3B	1.201 (3)
C18A—N2A	1.401 (4)	C18B—N2B	1.405 (4)
C19A—C24A	1.378 (4)	C19B—C20B	1.379 (4)
C19A—C20A	1.388 (4)	C19B—C24B	1.381 (4)
C20A—C21A	1.374 (4)	C20B—C21B	1.382 (4)
C20A—H20A	0.9300	C20B—H20B	0.9300
C21A—C22A	1.356 (5)	C21B—C22B	1.365 (4)
C21A—H21A	0.9300	C21B—H21B	0.9300
C22A—C23A	1.368 (5)	C22B—C23B	1.359 (4)
C22A—H22A	0.9300	C22B—H22B	0.9300
C23A—C24A	1.387 (4)	C23B—C24B	1.380 (4)
C23A—H23A	0.9300	C23B—H23B	0.9300
C24A—H24A	0.9300	C24B—H24B	0.9300
C25A—C30A	1.362 (4)	C25B—C26B	1.370 (4)
C25A—C26A	1.370 (4)	C25B—C30B	1.376 (4)
C26A—C27A	1.387 (4)	C26B—C27B	1.384 (4)
C26A—H26A	0.9300	C26B—H26B	0.9300
C27A—C28A	1.348 (5)	C27B—C28B	1.359 (5)
C27A—H27A	0.9300	C27B—H27B	0.9300
C28A—C29A	1.349 (5)	C28B—C29B	1.355 (5)
C28A—H28A	0.9300	C28B—H28B	0.9300
C29A—C30A	1.380 (4)	C29B—C30B	1.375 (4)
C29A—H29A	0.9300	C29B—H29B	0.9300
C30A—H30A	0.9300	C30B—H30B	0.9300
C31A—N1A	1.453 (4)	C31B—N1B	1.453 (3)
C31A—C32A	1.506 (4)	C31B—C32B	1.501 (4)
C31A—H31A	0.9700	C31B—H31C	0.9700
C31A—H31B	0.9700	C31B—H31D	0.9700
C32A—C33A	1.379 (4)	C32B—C33B	1.361 (4)
C32A—C37A	1.387 (4)	C32B—C37B	1.383 (4)
C33A—C34A	1.378 (4)	C33B—C34B	1.375 (4)
C33A—H33A	0.9300	C33B—H33B	0.9300
C34A—C35A	1.370 (5)	C34B—C35B	1.359 (5)
C34A—H34A	0.9300	C34B—H34B	0.9300
C35A—C36A	1.366 (5)	C35B—C36B	1.355 (5)
C35A—H35A	0.9300	C35B—H35B	0.9300
C36A—C37A	1.375 (5)	C36B—C37B	1.378 (5)
C36A—H36A	0.9300	C36B—H36B	0.9300
C37A—H37A	0.9300	C37B—H37B	0.9300
C38A—O4A	1.194 (5)	C38B—O4B	1.209 (5)
C38A—N2A	1.406 (4)	C38B—N2B	1.412 (4)
C38A—C39A	1.471 (6)	C38B—C39B	1.474 (5)
C39A—H39A	0.9600	C39B—H39D	0.9600
C39A—H39B	0.9600	C39B—H39E	0.9600
C39A—H39C	0.9600	C39B—H39F	0.9600
C2A—C1A—C6A	121.9 (3)	C2B—C1B—C6B	121.6 (3)
C2A—C1A—N1A	128.3 (3)	C2B—C1B—N1B	128.0 (3)
C6A—C1A—N1A	109.7 (2)	C6B—C1B—N1B	110.3 (3)
C1A—C2A—C3A	117.5 (3)	C3B—C2B—C1B	117.9 (3)
C1A—C2A—H2A	121.2	C3B—C2B—H2B	121.1
C3A—C2A—H2A	121.2	C1B—C2B—H2B	121.1
C4A—C3A—C2A	121.7 (3)	C2B—C3B—C4B	121.3 (3)
C4A—C3A—H3A	119.2	C2B—C3B—H3B	119.4
C2A—C3A—H3A	119.2	C4B—C3B—H3B	119.4
C3A—C4A—C5A	120.3 (3)	C3B—C4B—C5B	120.4 (3)
C3A—C4A—H4A	119.8	C3B—C4B—H4B	119.8
C5A—C4A—H4A	119.8	C5B—C4B—H4B	119.8
C6A—C5A—C4A	118.7 (3)	C6B—C5B—C4B	119.1 (3)
C6A—C5A—H5A	120.6	C6B—C5B—H5B	120.5
C4A—C5A—H5A	120.6	C4B—C5B—H5B	120.5
C5A—C6A—C1A	119.7 (3)	C5B—C6B—C1B	119.7 (3)
C5A—C6A—C7A	131.1 (3)	C5B—C6B—C7B	131.5 (2)
C1A—C6A—C7A	109.0 (2)	C1B—C6B—C7B	108.7 (2)
O2A—C7A—C6A	110.6 (2)	O2B—C7B—C6B	111.2 (2)
O2A—C7A—C8A	112.2 (2)	O2B—C7B—C8B	110.3 (2)
C6A—C7A—C8A	101.8 (2)	C6B—C7B—C8B	101.6 (2)
O2A—C7A—C11A	104.76 (19)	O2B—C7B—C11B	105.34 (19)
C6A—C7A—C11A	117.8 (2)	C6B—C7B—C11B	117.6 (2)
C8A—C7A—C11A	109.9 (2)	C8B—C7B—C11B	110.7 (2)
O1A—C8A—N1A	125.9 (3)	O1B—C8B—N1B	125.6 (3)
O1A—C8A—C7A	126.3 (2)	O1B—C8B—C7B	127.1 (3)
N1A—C8A—C7A	107.8 (2)	N1B—C8B—C7B	107.2 (2)
O2A—C9A—C25A	108.3 (2)	O2B—C9B—C25B	108.9 (2)
O2A—C9A—C10A	105.79 (18)	O2B—C9B—C10B	102.9 (2)
C25A—C9A—C10A	114.0 (2)	C25B—C9B—C10B	115.1 (2)
O2A—C9A—H9A	109.5	O2B—C9B—H9B	109.9
C25A—C9A—H9A	109.5	C25B—C9B—H9B	109.9
C10A—C9A—H9A	109.5	C10B—C9B—H9B	109.9
C19A—C10A—C9A	114.8 (2)	C19B—C10B—C9B	117.8 (2)
C19A—C10A—C11A	118.5 (2)	C19B—C10B—C11B	117.3 (2)
C9A—C10A—C11A	104.73 (19)	C9B—C10B—C11B	103.8 (2)
C19A—C10A—H10A	105.9	C19B—C10B—H10B	105.6
C9A—C10A—H10A	105.9	C9B—C10B—H10B	105.6
C11A—C10A—H10A	105.9	C11B—C10B—H10B	105.6
C12A—C11A—C18A	101.7 (2)	C12B—C11B—C18B	102.0 (2)
C12A—C11A—C10A	122.4 (2)	C12B—C11B—C10B	119.6 (2)
C18A—C11A—C10A	108.9 (2)	C18B—C11B—C10B	109.2 (2)
C12A—C11A—C7A	113.6 (2)	C12B—C11B—C7B	114.8 (2)
C18A—C11A—C7A	106.7 (2)	C18B—C11B—C7B	109.5 (2)
C10A—C11A—C7A	102.75 (19)	C10B—C11B—C7B	101.7 (2)
C13A—C12A—C17A	118.9 (3)	C13B—C12B—C17B	119.5 (3)
C13A—C12A—C11A	131.5 (2)	C13B—C12B—C11B	130.8 (3)
C17A—C12A—C11A	109.6 (2)	C17B—C12B—C11B	109.7 (2)
C12A—C13A—C14A	119.9 (3)	C12B—C13B—C14B	119.3 (3)
C12A—C13A—H13A	120.0	C12B—C13B—H13B	120.3
C14A—C13A—H13A	120.0	C14B—C13B—H13B	120.3
C15A—C14A—C13A	120.4 (3)	C15B—C14B—C13B	120.3 (3)
C15A—C14A—H14A	119.8	C15B—C14B—H14B	119.8
C13A—C14A—H14A	119.8	C13B—C14B—H14B	119.8
C14A—C15A—C16A	121.6 (3)	C14B—C15B—C16B	122.0 (3)
C14A—C15A—H15A	119.2	C14B—C15B—H15B	119.0
C16A—C15A—H15A	119.2	C16B—C15B—H15B	119.0
C15A—C16A—C17A	117.7 (3)	C15B—C16B—C17B	117.4 (3)
C15A—C16A—H16A	121.2	C15B—C16B—H16B	121.3
C17A—C16A—H16A	121.2	C17B—C16B—H16B	121.3
C16A—C17A—C12A	121.5 (3)	C12B—C17B—C16B	121.4 (3)
C16A—C17A—N2A	129.2 (3)	C12B—C17B—N2B	110.0 (2)
C12A—C17A—N2A	109.3 (2)	C16B—C17B—N2B	128.6 (3)
O3A—C18A—N2A	126.5 (3)	O3B—C18B—N2B	125.9 (3)
O3A—C18A—C11A	125.3 (3)	O3B—C18B—C11B	125.5 (3)
N2A—C18A—C11A	108.2 (3)	N2B—C18B—C11B	108.6 (2)
C24A—C19A—C20A	117.5 (3)	C20B—C19B—C24B	117.5 (3)
C24A—C19A—C10A	119.4 (2)	C20B—C19B—C10B	123.3 (2)
C20A—C19A—C10A	122.9 (2)	C24B—C19B—C10B	119.2 (2)
C21A—C20A—C19A	121.3 (3)	C19B—C20B—C21B	121.0 (3)
C21A—C20A—H20A	119.4	C19B—C20B—H20B	119.5
C19A—C20A—H20A	119.4	C21B—C20B—H20B	119.5
C22A—C21A—C20A	120.5 (3)	C22B—C21B—C20B	120.3 (3)
C22A—C21A—H21A	119.7	C22B—C21B—H21B	119.8
C20A—C21A—H21A	119.7	C20B—C21B—H21B	119.8
C21A—C22A—C23A	119.5 (3)	C23B—C22B—C21B	119.6 (3)
C21A—C22A—H22A	120.2	C23B—C22B—H22B	120.2
C23A—C22A—H22A	120.2	C21B—C22B—H22B	120.2
C22A—C23A—C24A	120.5 (3)	C22B—C23B—C24B	120.3 (3)
C22A—C23A—H23A	119.8	C22B—C23B—H23B	119.8
C24A—C23A—H23A	119.8	C24B—C23B—H23B	119.8
C19A—C24A—C23A	120.7 (3)	C23B—C24B—C19B	121.2 (3)
C19A—C24A—H24A	119.7	C23B—C24B—H24B	119.4
C23A—C24A—H24A	119.7	C19B—C24B—H24B	119.4
C30A—C25A—C26A	117.8 (3)	C26B—C25B—C30B	118.0 (3)
C30A—C25A—C9A	121.5 (2)	C26B—C25B—C9B	120.7 (3)
C26A—C25A—C9A	120.6 (3)	C30B—C25B—C9B	121.3 (3)
C25A—C26A—C27A	120.6 (3)	C25B—C26B—C27B	120.6 (3)
C25A—C26A—H26A	119.7	C25B—C26B—H26B	119.7
C27A—C26A—H26A	119.7	C27B—C26B—H26B	119.7
C28A—C27A—C26A	120.4 (3)	C28B—C27B—C26B	120.4 (3)
C28A—C27A—H27A	119.8	C28B—C27B—H27B	119.8
C26A—C27A—H27A	119.8	C26B—C27B—H27B	119.8
C27A—C28A—C29A	119.5 (3)	C29B—C28B—C27B	119.6 (3)
C27A—C28A—H28A	120.2	C29B—C28B—H28B	120.2
C29A—C28A—H28A	120.2	C27B—C28B—H28B	120.2
C28A—C29A—C30A	120.4 (4)	C28B—C29B—C30B	120.2 (3)
C28A—C29A—H29A	119.8	C28B—C29B—H29B	119.9
C30A—C29A—H29A	119.8	C30B—C29B—H29B	119.9
C25A—C30A—C29A	121.1 (3)	C29B—C30B—C25B	121.1 (3)
C25A—C30A—H30A	119.4	C29B—C30B—H30B	119.4
C29A—C30A—H30A	119.4	C25B—C30B—H30B	119.4
N1A—C31A—C32A	113.7 (3)	N1B—C31B—C32B	115.0 (3)
N1A—C31A—H31A	108.8	N1B—C31B—H31C	108.5
C32A—C31A—H31A	108.8	C32B—C31B—H31C	108.5
N1A—C31A—H31B	108.8	N1B—C31B—H31D	108.5
C32A—C31A—H31B	108.8	C32B—C31B—H31D	108.5
H31A—C31A—H31B	107.7	H31C—C31B—H31D	107.5
C33A—C32A—C37A	118.3 (3)	C33B—C32B—C37B	118.1 (3)
C33A—C32A—C31A	121.7 (3)	C33B—C32B—C31B	122.5 (3)
C37A—C32A—C31A	120.0 (3)	C37B—C32B—C31B	119.4 (3)
C34A—C33A—C32A	120.4 (3)	C32B—C33B—C34B	120.9 (3)
C34A—C33A—H33A	119.8	C32B—C33B—H33B	119.5
C32A—C33A—H33A	119.8	C34B—C33B—H33B	119.5
C35A—C34A—C33A	120.9 (4)	C35B—C34B—C33B	120.7 (4)
C35A—C34A—H34A	119.6	C35B—C34B—H34B	119.6
C33A—C34A—H34A	119.6	C33B—C34B—H34B	119.6
C36A—C35A—C34A	119.1 (4)	C36B—C35B—C34B	119.2 (4)
C36A—C35A—H35A	120.4	C36B—C35B—H35B	120.4
C34A—C35A—H35A	120.4	C34B—C35B—H35B	120.4
C35A—C36A—C37A	120.6 (3)	C35B—C36B—C37B	120.5 (4)
C35A—C36A—H36A	119.7	C35B—C36B—H36B	119.7
C37A—C36A—H36A	119.7	C37B—C36B—H36B	119.7
C36A—C37A—C32A	120.7 (3)	C36B—C37B—C32B	120.5 (4)
C36A—C37A—H37A	119.7	C36B—C37B—H37B	119.7
C32A—C37A—H37A	119.7	C32B—C37B—H37B	119.7
O4A—C38A—N2A	119.8 (4)	O4B—C38B—N2B	117.9 (4)
O4A—C38A—C39A	122.0 (4)	O4B—C38B—C39B	123.3 (4)
N2A—C38A—C39A	118.2 (4)	N2B—C38B—C39B	118.8 (4)
C38A—C39A—H39A	109.5	C38B—C39B—H39D	109.5
C38A—C39A—H39B	109.5	C38B—C39B—H39E	109.5
H39A—C39A—H39B	109.5	H39D—C39B—H39E	109.5
C38A—C39A—H39C	109.5	C38B—C39B—H39F	109.5
H39A—C39A—H39C	109.5	H39D—C39B—H39F	109.5
H39B—C39A—H39C	109.5	H39E—C39B—H39F	109.5
C8A—N1A—C1A	110.9 (2)	C8B—N1B—C1B	110.7 (2)
C8A—N1A—C31A	124.1 (3)	C8B—N1B—C31B	122.3 (3)
C1A—N1A—C31A	124.5 (2)	C1B—N1B—C31B	124.8 (2)
C18A—N2A—C38A	125.8 (3)	C18B—N2B—C38B	125.7 (3)
C18A—N2A—C17A	109.3 (2)	C18B—N2B—C17B	108.7 (2)
C38A—N2A—C17A	124.9 (3)	C38B—N2B—C17B	125.4 (3)
C7A—O2A—C9A	109.07 (18)	C7B—O2B—C9B	107.58 (19)
C6A—C1A—C2A—C3A	2.1 (4)	C6B—C1B—C2B—C3B	−3.6 (5)
N1A—C1A—C2A—C3A	−175.1 (3)	N1B—C1B—C2B—C3B	171.1 (3)
C1A—C2A—C3A—C4A	0.4 (5)	C1B—C2B—C3B—C4B	0.6 (6)
C2A—C3A—C4A—C5A	−1.1 (5)	C2B—C3B—C4B—C5B	1.8 (7)
C3A—C4A—C5A—C6A	−0.6 (5)	C3B—C4B—C5B—C6B	−1.1 (6)
C4A—C5A—C6A—C1A	3.1 (4)	C4B—C5B—C6B—C1B	−1.8 (5)
C4A—C5A—C6A—C7A	178.0 (3)	C4B—C5B—C6B—C7B	−176.9 (4)
C2A—C1A—C6A—C5A	−3.9 (4)	C2B—C1B—C6B—C5B	4.3 (5)
N1A—C1A—C6A—C5A	173.8 (2)	N1B—C1B—C6B—C5B	−171.3 (3)
C2A—C1A—C6A—C7A	−179.9 (3)	C2B—C1B—C6B—C7B	−179.6 (3)
N1A—C1A—C6A—C7A	−2.2 (3)	N1B—C1B—C6B—C7B	4.8 (3)
C5A—C6A—C7A—O2A	−49.2 (4)	C5B—C6B—C7B—O2B	47.8 (4)
C1A—C6A—C7A—O2A	126.2 (2)	C1B—C6B—C7B—O2B	−127.7 (2)
C5A—C6A—C7A—C8A	−168.6 (3)	C5B—C6B—C7B—C8B	165.2 (3)
C1A—C6A—C7A—C8A	6.8 (3)	C1B—C6B—C7B—C8B	−10.3 (3)
C5A—C6A—C7A—C11A	71.2 (4)	C5B—C6B—C7B—C11B	−73.7 (4)
C1A—C6A—C7A—C11A	−113.4 (3)	C1B—C6B—C7B—C11B	110.8 (3)
O2A—C7A—C8A—O1A	52.8 (4)	O2B—C7B—C8B—O1B	−47.7 (4)
C6A—C7A—C8A—O1A	171.1 (3)	C6B—C7B—C8B—O1B	−165.8 (3)
C11A—C7A—C8A—O1A	−63.3 (3)	C11B—C7B—C8B—O1B	68.5 (4)
O2A—C7A—C8A—N1A	−127.5 (2)	O2B—C7B—C8B—N1B	130.5 (2)
C6A—C7A—C8A—N1A	−9.2 (3)	C6B—C7B—C8B—N1B	12.4 (3)
C11A—C7A—C8A—N1A	116.4 (2)	C11B—C7B—C8B—N1B	−113.3 (2)
O2A—C9A—C10A—C19A	150.0 (2)	O2B—C9B—C10B—C19B	−168.83 (19)
C25A—C9A—C10A—C19A	−91.1 (3)	C25B—C9B—C10B—C19B	72.9 (3)
O2A—C9A—C10A—C11A	18.2 (2)	O2B—C9B—C10B—C11B	−37.2 (2)
C25A—C9A—C10A—C11A	137.1 (2)	C25B—C9B—C10B—C11B	−155.5 (2)
C19A—C10A—C11A—C12A	2.0 (3)	C19B—C10B—C11B—C12B	21.6 (3)
C9A—C10A—C11A—C12A	131.6 (2)	C9B—C10B—C11B—C12B	−110.2 (3)
C19A—C10A—C11A—C18A	120.1 (2)	C19B—C10B—C11B—C18B	−95.2 (3)
C9A—C10A—C11A—C18A	−110.4 (2)	C9B—C10B—C11B—C18B	133.0 (2)
C19A—C10A—C11A—C7A	−127.0 (2)	C19B—C10B—C11B—C7B	149.2 (2)
C9A—C10A—C11A—C7A	2.5 (2)	C9B—C10B—C11B—C7B	17.3 (2)
O2A—C7A—C11A—C12A	−157.1 (2)	O2B—C7B—C11B—C12B	139.0 (2)
C6A—C7A—C11A—C12A	79.5 (3)	C6B—C7B—C11B—C12B	−96.5 (3)
C8A—C7A—C11A—C12A	−36.4 (3)	C8B—C7B—C11B—C12B	19.7 (3)
O2A—C7A—C11A—C18A	91.7 (2)	O2B—C7B—C11B—C18B	−107.1 (2)
C6A—C7A—C11A—C18A	−31.7 (3)	C6B—C7B—C11B—C18B	17.5 (3)
C8A—C7A—C11A—C18A	−147.6 (2)	C8B—C7B—C11B—C18B	133.6 (2)
O2A—C7A—C11A—C10A	−22.9 (2)	O2B—C7B—C11B—C10B	8.3 (2)
C6A—C7A—C11A—C10A	−146.2 (2)	C6B—C7B—C11B—C10B	132.9 (2)
C8A—C7A—C11A—C10A	97.9 (2)	C8B—C7B—C11B—C10B	−110.9 (2)
C18A—C11A—C12A—C13A	−170.2 (3)	C18B—C11B—C12B—C13B	172.2 (3)
C10A—C11A—C12A—C13A	−48.6 (4)	C10B—C11B—C12B—C13B	51.8 (4)
C7A—C11A—C12A—C13A	75.6 (3)	C7B—C11B—C12B—C13B	−69.5 (3)
C18A—C11A—C12A—C17A	11.3 (3)	C18B—C11B—C12B—C17B	−8.6 (3)
C10A—C11A—C12A—C17A	132.9 (2)	C10B—C11B—C12B—C17B	−129.1 (2)
C7A—C11A—C12A—C17A	−102.9 (2)	C7B—C11B—C12B—C17B	109.7 (3)
C17A—C12A—C13A—C14A	0.2 (4)	C17B—C12B—C13B—C14B	−1.5 (4)
C11A—C12A—C13A—C14A	−178.2 (3)	C11B—C12B—C13B—C14B	177.6 (3)
C12A—C13A—C14A—C15A	0.9 (5)	C12B—C13B—C14B—C15B	0.2 (4)
C13A—C14A—C15A—C16A	−1.0 (5)	C13B—C14B—C15B—C16B	1.1 (5)
C14A—C15A—C16A—C17A	0.0 (5)	C14B—C15B—C16B—C17B	−1.0 (5)
C15A—C16A—C17A—C12A	1.2 (4)	C13B—C12B—C17B—C16B	1.7 (4)
C15A—C16A—C17A—N2A	−175.9 (3)	C11B—C12B—C17B—C16B	−177.6 (2)
C13A—C12A—C17A—C16A	−1.3 (4)	C13B—C12B—C17B—N2B	−176.5 (2)
C11A—C12A—C17A—C16A	177.4 (2)	C11B—C12B—C17B—N2B	4.2 (3)
C13A—C12A—C17A—N2A	176.3 (2)	C15B—C16B—C17B—C12B	−0.4 (4)
C11A—C12A—C17A—N2A	−5.0 (3)	C15B—C16B—C17B—N2B	177.4 (3)
C12A—C11A—C18A—O3A	166.5 (3)	C12B—C11B—C18B—O3B	−168.6 (3)
C10A—C11A—C18A—O3A	36.1 (4)	C10B—C11B—C18B—O3B	−41.2 (4)
C7A—C11A—C18A—O3A	−74.2 (3)	C7B—C11B—C18B—O3B	69.4 (3)
C12A—C11A—C18A—N2A	−13.8 (3)	C12B—C11B—C18B—N2B	10.1 (3)
C10A—C11A—C18A—N2A	−144.3 (2)	C10B—C11B—C18B—N2B	137.6 (2)
C7A—C11A—C18A—N2A	105.5 (2)	C7B—C11B—C18B—N2B	−111.9 (2)
C9A—C10A—C19A—C24A	137.1 (2)	C9B—C10B—C19B—C20B	29.7 (3)
C11A—C10A—C19A—C24A	−98.1 (3)	C11B—C10B—C19B—C20B	−95.5 (3)
C9A—C10A—C19A—C20A	−39.0 (3)	C9B—C10B—C19B—C24B	−147.1 (2)
C11A—C10A—C19A—C20A	85.8 (3)	C11B—C10B—C19B—C24B	87.7 (3)
C24A—C19A—C20A—C21A	0.6 (4)	C24B—C19B—C20B—C21B	0.1 (4)
C10A—C19A—C20A—C21A	176.8 (3)	C10B—C19B—C20B—C21B	−176.8 (2)
C19A—C20A—C21A—C22A	0.2 (5)	C19B—C20B—C21B—C22B	0.2 (4)
C20A—C21A—C22A—C23A	−0.4 (6)	C20B—C21B—C22B—C23B	−0.5 (5)
C21A—C22A—C23A—C24A	−0.1 (6)	C21B—C22B—C23B—C24B	0.4 (5)
C20A—C19A—C24A—C23A	−1.2 (4)	C22B—C23B—C24B—C19B	−0.1 (5)
C10A—C19A—C24A—C23A	−177.5 (3)	C20B—C19B—C24B—C23B	−0.2 (4)
C22A—C23A—C24A—C19A	0.9 (5)	C10B—C19B—C24B—C23B	176.8 (3)
O2A—C9A—C25A—C30A	32.3 (4)	O2B—C9B—C25B—C26B	123.7 (3)
C10A—C9A—C25A—C30A	−85.2 (3)	C10B—C9B—C25B—C26B	−121.4 (3)
O2A—C9A—C25A—C26A	−148.5 (2)	O2B—C9B—C25B—C30B	−56.5 (3)
C10A—C9A—C25A—C26A	94.0 (3)	C10B—C9B—C25B—C30B	58.4 (4)
C30A—C25A—C26A—C27A	0.9 (4)	C30B—C25B—C26B—C27B	−0.5 (5)
C9A—C25A—C26A—C27A	−178.3 (3)	C9B—C25B—C26B—C27B	179.4 (3)
C25A—C26A—C27A—C28A	−1.1 (5)	C25B—C26B—C27B—C28B	0.9 (5)
C26A—C27A—C28A—C29A	0.3 (6)	C26B—C27B—C28B—C29B	−0.6 (6)
C27A—C28A—C29A—C30A	0.7 (6)	C27B—C28B—C29B—C30B	−0.1 (6)
C26A—C25A—C30A—C29A	0.0 (5)	C28B—C29B—C30B—C25B	0.6 (5)
C9A—C25A—C30A—C29A	179.3 (3)	C26B—C25B—C30B—C29B	−0.3 (5)
C28A—C29A—C30A—C25A	−0.8 (7)	C9B—C25B—C30B—C29B	179.9 (3)
N1A—C31A—C32A—C33A	−29.9 (5)	N1B—C31B—C32B—C33B	13.0 (4)
N1A—C31A—C32A—C37A	150.9 (3)	N1B—C31B—C32B—C37B	−169.7 (3)
C37A—C32A—C33A—C34A	−0.1 (5)	C37B—C32B—C33B—C34B	−0.9 (5)
C31A—C32A—C33A—C34A	−179.2 (3)	C31B—C32B—C33B—C34B	176.4 (3)
C32A—C33A—C34A—C35A	0.1 (5)	C32B—C33B—C34B—C35B	0.0 (6)
C33A—C34A—C35A—C36A	0.1 (5)	C33B—C34B—C35B—C36B	0.8 (7)
C34A—C35A—C36A—C37A	−0.4 (5)	C34B—C35B—C36B—C37B	−0.7 (7)
C35A—C36A—C37A—C32A	0.4 (5)	C35B—C36B—C37B—C32B	−0.2 (6)
C33A—C32A—C37A—C36A	−0.2 (5)	C33B—C32B—C37B—C36B	1.0 (5)
C31A—C32A—C37A—C36A	179.0 (3)	C31B—C32B—C37B—C36B	−176.4 (3)
O1A—C8A—N1A—C1A	−171.7 (3)	O1B—C8B—N1B—C1B	167.8 (3)
C7A—C8A—N1A—C1A	8.6 (3)	C7B—C8B—N1B—C1B	−10.4 (3)
O1A—C8A—N1A—C31A	0.1 (5)	O1B—C8B—N1B—C31B	4.0 (4)
C7A—C8A—N1A—C31A	−179.6 (2)	C7B—C8B—N1B—C31B	−174.2 (2)
C2A—C1A—N1A—C8A	173.2 (3)	C2B—C1B—N1B—C8B	−171.4 (3)
C6A—C1A—N1A—C8A	−4.2 (3)	C6B—C1B—N1B—C8B	3.8 (3)
C2A—C1A—N1A—C31A	1.5 (5)	C2B—C1B—N1B—C31B	−8.1 (5)
C6A—C1A—N1A—C31A	−176.0 (3)	C6B—C1B—N1B—C31B	167.1 (3)
C32A—C31A—N1A—C8A	127.3 (3)	C32B—C31B—N1B—C8B	−108.1 (3)
C32A—C31A—N1A—C1A	−62.0 (4)	C32B—C31B—N1B—C1B	90.5 (3)
O3A—C18A—N2A—C38A	11.6 (5)	O3B—C18B—N2B—C38B	−4.8 (5)
C11A—C18A—N2A—C38A	−168.0 (3)	C11B—C18B—N2B—C38B	176.5 (3)
O3A—C18A—N2A—C17A	−168.6 (3)	O3B—C18B—N2B—C17B	170.5 (3)
C11A—C18A—N2A—C17A	11.8 (3)	C11B—C18B—N2B—C17B	−8.2 (3)
O4A—C38A—N2A—C18A	−178.5 (4)	O4B—C38B—N2B—C18B	173.9 (3)
C39A—C38A—N2A—C18A	2.5 (6)	C39B—C38B—N2B—C18B	−7.4 (5)
O4A—C38A—N2A—C17A	1.8 (6)	O4B—C38B—N2B—C17B	−0.6 (5)
C39A—C38A—N2A—C17A	−177.2 (4)	C39B—C38B—N2B—C17B	178.1 (3)
C16A—C17A—N2A—C18A	173.0 (3)	C12B—C17B—N2B—C18B	2.6 (3)
C12A—C17A—N2A—C18A	−4.4 (3)	C16B—C17B—N2B—C18B	−175.4 (3)
C16A—C17A—N2A—C38A	−7.3 (5)	C12B—C17B—N2B—C38B	177.9 (3)
C12A—C17A—N2A—C38A	175.4 (3)	C16B—C17B—N2B—C38B	0.0 (5)
C6A—C7A—O2A—C9A	164.6 (2)	C6B—C7B—O2B—C9B	−161.6 (2)
C8A—C7A—O2A—C9A	−82.5 (2)	C8B—C7B—O2B—C9B	86.4 (2)
C11A—C7A—O2A—C9A	36.7 (2)	C11B—C7B—O2B—C9B	−33.1 (3)
C25A—C9A—O2A—C7A	−157.9 (2)	C25B—C9B—O2B—C7B	167.6 (2)
C10A—C9A—O2A—C7A	−35.4 (2)	C10B—C9B—O2B—C7B	45.0 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C5A—H5A···O3A	0.93	2.53	3.109 (4)	121
C5B—H5B···O3B	0.93	2.53	2.973 (4)	109
C9A—H9A···O1A	0.98	2.61	3.115 (3)	112
C9B—H9B···O1B	0.98	2.53	3.125 (3)	119
C10A—H10A···O3A	0.98	2.38	2.876 (3)	111
C10B—H10B···O3B	0.98	2.39	2.910 (3)	113
C13A—H13A···O1A	0.93	2.53	3.057 (4)	116
C13B—H13B···O1B	0.93	2.42	2.880 (4)	110
C16A—H16A···O4A	0.93	2.31	2.853 (6)	116
C16B—H16B···O4B	0.93	2.27	2.813 (5)	117
C27A—H27A···O1A^i	0.93	2.46	3.310 (4)	152
C31A—H31A···O1A	0.97	2.51	2.892 (4)	103
C31B—H31D···O1B	0.97	2.49	2.866 (4)	103
C3A—H3A···Cg1(C19B–C24B)^ii	0.93	2.98	3.474 (4)	115
C24A—H24A···Cg2(C32B–C37B)^iii	0.93	2.86	3.677 (3)	147
C31B—H31C···Cg3(C25A–C30A)^iv	0.97	2.96	3.889 (4)	161
C33A—H33A···Cg4(C12A–C17A)	0.93	2.72	3.602 (4)	158
C33B—H33B···Cg5(C12B–C17B)	0.93	2.80	3.572 (4)	142

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

(IV) 1''-Acetyl-1-benzyl-4',5'-diphenyl-4',5'-dihydrodispiro[indoline-3,2'-furan-3',3''-indoline]-2,2''-dione acetonitrile hemisolvate

Crystal data

C39H30N2O4·0.5C2H3N	F(000) = 1284
Mr = 611.18	Dx = 1.287 Mg m^−3
Triclinic, P1	Melting point: 456 K
a = 9.6940 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 18.581 (1) Å	Cell parameters from 5108 reflections
c = 20.1552 (11) Å	θ = 2.2–25.4°
α = 114.872 (2)°	µ = 0.08 mm^−1
β = 98.465 (2)°	T = 294 K
γ = 99.397 (2)°	Plate, colorless
V = 3153.6 (3) Å^3	0.18 × 0.08 × 0.07 mm
Z = 4

Data collection

Bruker SMART APEX CCD area-detector diffractometer	10357 reflections with I > 2σ(I)
ω scans	Rint = 0.023
Absorption correction: multi-scan (SADABS; Bruker, 2001)	θmax = 28.4°, θmin = 2.0°
Tmin = 0.97, Tmax = 0.99	h = −12→12
37306 measured reflections	k = −24→24
14817 independent reflections	l = −26→26

Refinement

Refinement on F^2	70 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.058	H-atom parameters constrained
wR(F^2) = 0.147	w = 1/[σ^2(Fo^2) + (0.063P)^2 + 0.6698P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max < 0.001
14817 reflections	Δρmax = 0.27 e Å^−3
870 parameters	Δρmin = −0.16 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1A	0.9684 (2)	0.65838 (11)	0.32254 (10)	0.0561 (4)
C2A	0.9436 (3)	0.64022 (14)	0.38003 (12)	0.0760 (6)
H2A	1.0181	0.6525	0.4209	0.091*
C3A	0.8050 (3)	0.60335 (17)	0.37481 (14)	0.0917 (8)
H3A	0.7854	0.5901	0.4127	0.110*
C4A	0.6949 (3)	0.58568 (17)	0.31487 (14)	0.0916 (8)
H4A	0.6024	0.5592	0.3119	0.110*
C5A	0.7200 (2)	0.60684 (14)	0.25858 (11)	0.0713 (6)
H5A	0.6447	0.5957	0.2185	0.086*
C6A	0.85713 (19)	0.64438 (11)	0.26309 (9)	0.0526 (4)
C7A	0.91975 (18)	0.67156 (10)	0.21094 (9)	0.0469 (4)
C8A	1.08417 (19)	0.68973 (10)	0.24370 (10)	0.0509 (4)
C9A	0.90133 (18)	0.64440 (10)	0.08683 (9)	0.0470 (4)
H9A	1.0046	0.6633	0.0920	0.056*
C10A	0.83557 (17)	0.71791 (10)	0.11803 (8)	0.0443 (4)
H10A	0.7311	0.6947	0.1033	0.053*
C11A	0.87964 (17)	0.75002 (10)	0.20514 (9)	0.0446 (4)
C12A	0.99083 (18)	0.83002 (10)	0.25514 (9)	0.0468 (4)
C13A	1.12463 (19)	0.86160 (11)	0.24904 (10)	0.0562 (4)
H13A	1.1600	0.8321	0.2080	0.067*
C14A	1.2057 (2)	0.93768 (13)	0.30461 (13)	0.0704 (6)
H14A	1.2952	0.9597	0.3003	0.084*
C15A	1.1555 (3)	0.98076 (13)	0.36579 (13)	0.0780 (6)
H15A	1.2125	1.0313	0.4029	0.094*
C16A	1.0229 (3)	0.95099 (12)	0.37356 (11)	0.0719 (6)
H16A	0.9892	0.9804	0.4153	0.086*
C17A	0.9407 (2)	0.87550 (11)	0.31709 (10)	0.0545 (4)
C18A	0.7489 (2)	0.76548 (12)	0.23796 (10)	0.0540 (4)
C19A	0.86030 (17)	0.77899 (10)	0.08723 (8)	0.0446 (4)
C20A	0.98645 (19)	0.80060 (11)	0.06850 (10)	0.0549 (4)
H20A	1.0624	0.7779	0.0759	0.066*
C21A	1.0017 (2)	0.85567 (13)	0.03879 (11)	0.0664 (5)
H21A	1.0884	0.8707	0.0278	0.080*
C22A	0.8896 (3)	0.88804 (13)	0.02553 (13)	0.0731 (6)
H22A	0.8996	0.9246	0.0051	0.088*
C23A	0.7632 (3)	0.86616 (13)	0.04255 (13)	0.0742 (6)
H23A	0.6866	0.8877	0.0333	0.089*
C24A	0.7482 (2)	0.81247 (12)	0.07332 (11)	0.0595 (5)
H24A	0.6615	0.7985	0.0849	0.071*
C25A	0.82953 (19)	0.58155 (10)	0.00694 (9)	0.0503 (4)
C26A	0.9095 (2)	0.55844 (13)	−0.04589 (11)	0.0683 (5)
H26A	1.0081	0.5819	−0.0322	0.082*
C27A	0.8442 (3)	0.50041 (15)	−0.11946 (12)	0.0866 (7)
H27A	0.8989	0.4857	−0.1550	0.104*
C28A	0.7002 (3)	0.46481 (14)	−0.14000 (12)	0.0839 (7)
H28A	0.6567	0.4256	−0.1894	0.101*
C29A	0.6206 (3)	0.48690 (13)	−0.08796 (12)	0.0778 (6)
H29A	0.5224	0.4625	−0.1018	0.093*
C30A	0.6841 (2)	0.54524 (12)	−0.01472 (10)	0.0652 (5)
H30A	0.6282	0.5602	0.0203	0.078*
C31A	1.2406 (2)	0.69401 (12)	0.35488 (12)	0.0680 (5)
H31A	1.3092	0.6882	0.3236	0.082*
H31B	1.2317	0.6490	0.3678	0.082*
C32A	1.29944 (19)	0.77276 (12)	0.42587 (10)	0.0554 (4)
C33A	1.2547 (2)	0.84198 (13)	0.43622 (11)	0.0693 (5)
H33A	1.1802	0.8397	0.4000	0.083*
C34A	1.3190 (3)	0.91521 (15)	0.49984 (13)	0.0864 (7)
H34A	1.2880	0.9619	0.5060	0.104*
C35A	1.4274 (3)	0.91944 (17)	0.55347 (13)	0.0895 (7)
H35A	1.4710	0.9691	0.5960	0.107*
C36A	1.4720 (2)	0.85102 (18)	0.54491 (13)	0.0862 (7)
H36A	1.5452	0.8537	0.5820	0.103*
C37A	1.4091 (2)	0.77794 (15)	0.48163 (12)	0.0713 (6)
H37A	1.4404	0.7314	0.4761	0.086*
C38A	0.7195 (3)	0.85912 (17)	0.36535 (16)	0.0970 (8)
C39A	0.5626 (4)	0.8226 (2)	0.3428 (2)	0.1603 (17)
H39A	0.5447	0.7661	0.3325	0.240*
H39B	0.5213	0.8263	0.2984	0.240*
H39C	0.5199	0.8517	0.3829	0.240*
N1A	1.10114 (16)	0.68723 (9)	0.31102 (8)	0.0564 (4)
N2A	0.79684 (18)	0.83479 (10)	0.30883 (9)	0.0608 (4)
O1A	1.17954 (14)	0.70178 (8)	0.21454 (8)	0.0652 (3)
O2A	0.87908 (13)	0.60776 (7)	0.13617 (6)	0.0521 (3)
O3A	0.62711 (14)	0.72464 (9)	0.20860 (8)	0.0723 (4)
O4A	0.7843 (3)	0.90724 (14)	0.42882 (12)	0.1412 (9)
C1B	0.4849 (2)	0.65903 (10)	0.82671 (9)	0.0537 (4)
C2B	0.5926 (3)	0.66188 (12)	0.88114 (11)	0.0693 (6)
H2B	0.5719	0.6538	0.9215	0.083*
C3B	0.7314 (3)	0.67709 (14)	0.87397 (12)	0.0759 (6)
H3B	0.8060	0.6801	0.9106	0.091*
C4B	0.7629 (2)	0.68796 (13)	0.81421 (12)	0.0697 (6)
H4B	0.8578	0.6967	0.8101	0.084*
C5B	0.6540 (2)	0.68606 (11)	0.75968 (10)	0.0572 (4)
H5B	0.6750	0.6935	0.7191	0.069*
C6B	0.51482 (19)	0.67299 (10)	0.76730 (9)	0.0475 (4)
C7B	0.37501 (17)	0.66401 (9)	0.71719 (8)	0.0443 (4)
C8B	0.2621 (2)	0.63286 (10)	0.75277 (10)	0.0518 (4)
C9B	0.25123 (17)	0.61449 (10)	0.59310 (9)	0.0458 (4)
H9B	0.1574	0.5849	0.5927	0.055*
C10B	0.26023 (16)	0.70760 (9)	0.62721 (8)	0.0419 (3)
H10B	0.3237	0.7294	0.6028	0.050*
C11B	0.34514 (16)	0.74336 (9)	0.71135 (8)	0.0406 (3)
C12B	0.29269 (18)	0.79845 (10)	0.77704 (9)	0.0447 (4)
C13B	0.1602 (2)	0.79128 (11)	0.79428 (10)	0.0552 (4)
H13B	0.0830	0.7473	0.7614	0.066*
C14B	0.1428 (2)	0.85019 (13)	0.86104 (11)	0.0639 (5)
H14B	0.0536	0.8457	0.8728	0.077*
C15B	0.2563 (3)	0.91503 (12)	0.90975 (11)	0.0661 (5)
H15B	0.2432	0.9536	0.9546	0.079*
C16B	0.3895 (2)	0.92413 (11)	0.89358 (10)	0.0619 (5)
H16B	0.4661	0.9683	0.9267	0.074*
C17B	0.40586 (19)	0.86551 (10)	0.82670 (9)	0.0484 (4)
C18B	0.49280 (17)	0.79769 (10)	0.72292 (9)	0.0441 (4)
C19B	0.11816 (18)	0.72826 (10)	0.61091 (9)	0.0481 (4)
C20B	−0.0111 (2)	0.68626 (13)	0.61366 (11)	0.0656 (5)
H20B	−0.0123	0.6444	0.6275	0.079*
C21B	−0.1384 (2)	0.70601 (19)	0.59602 (13)	0.0892 (8)
H21B	−0.2242	0.6776	0.5985	0.107*
C22B	−0.1392 (3)	0.7668 (2)	0.57491 (15)	0.1023 (9)
H22B	−0.2251	0.7799	0.5632	0.123*
C23B	−0.0129 (3)	0.80844 (18)	0.57104 (15)	0.0936 (8)
H23B	−0.0132	0.8495	0.5562	0.112*
C24B	0.1153 (2)	0.78960 (13)	0.58916 (11)	0.0654 (5)
H24B	0.2007	0.8185	0.5867	0.078*
C25B	0.27754 (19)	0.57783 (10)	0.51526 (9)	0.0476 (4)
C26B	0.1647 (2)	0.53842 (11)	0.45255 (10)	0.0624 (5)
H26B	0.0705	0.5342	0.4581	0.075*
C27B	0.1901 (3)	0.50460 (12)	0.38054 (11)	0.0781 (7)
H27B	0.1130	0.4782	0.3383	0.094*
C28B	0.3270 (3)	0.51026 (13)	0.37210 (12)	0.0784 (7)
H28B	0.3439	0.4877	0.3242	0.094*
C29B	0.4388 (3)	0.54884 (17)	0.43364 (13)	0.0891 (7)
H29B	0.5326	0.5524	0.4277	0.107*
C30B	0.4153 (2)	0.58296 (15)	0.50496 (11)	0.0736 (6)
H30B	0.4935	0.6098	0.5466	0.088*
C31B	0.2653 (3)	0.61257 (13)	0.86711 (12)	0.0764 (6)
H31C	0.2924	0.5638	0.8651	0.092*
H31D	0.1616	0.5982	0.8480	0.092*
C32B	0.3043 (2)	0.67757 (12)	0.94825 (11)	0.0607 (5)
C33B	0.3296 (2)	0.75985 (13)	0.96763 (11)	0.0659 (5)
H33B	0.3243	0.7767	0.9301	0.079*
C34B	0.3627 (2)	0.81737 (14)	1.04203 (13)	0.0737 (6)
H34B	0.3798	0.8728	1.0545	0.088*
C35B	0.3707 (2)	0.79339 (18)	1.09784 (13)	0.0812 (7)
H35B	0.3930	0.8325	1.1481	0.097*
C36B	0.3458 (2)	0.71209 (19)	1.07974 (13)	0.0801 (7)
H36B	0.3507	0.6958	1.1176	0.096*
C37B	0.3134 (2)	0.65426 (15)	1.00529 (12)	0.0704 (6)
H37B	0.2975	0.5990	0.9932	0.085*
C38B	0.6661 (2)	0.91889 (12)	0.83376 (12)	0.0682 (5)
C39B	0.7802 (2)	0.91494 (16)	0.79147 (15)	0.0959 (8)
H39D	0.8655	0.9572	0.8235	0.144*
H39E	0.7472	0.9227	0.7482	0.144*
H39F	0.8015	0.8624	0.7754	0.144*
N1B	0.33483 (18)	0.63827 (9)	0.81852 (8)	0.0584 (4)
N2B	0.52902 (15)	0.86379 (8)	0.79570 (8)	0.0501 (3)
O1B	0.13351 (15)	0.60823 (8)	0.72638 (8)	0.0679 (4)
O2B	0.36310 (12)	0.60636 (7)	0.64245 (6)	0.0493 (3)
O3B	0.56517 (13)	0.78525 (8)	0.67774 (7)	0.0566 (3)
O4B	0.68638 (19)	0.96645 (11)	0.89900 (9)	0.1077 (6)
C40	0.1678 (18)	0.9849 (10)	0.7561 (8)	0.116 (3)	0.654 (19)
H40A	0.1530	1.0353	0.7916	0.175*	0.654 (19)
H40B	0.1414	0.9430	0.7713	0.175*	0.654 (19)
H40C	0.1093	0.9688	0.7070	0.175*	0.654 (19)
C41	0.3157 (15)	0.9959 (6)	0.7539 (6)	0.116 (3)	0.654 (19)
N3	0.4317 (13)	1.0040 (6)	0.7503 (4)	0.141 (2)	0.654 (19)
C401	0.145 (3)	0.980 (2)	0.7664 (17)	0.110 (3)	0.346 (19)
H40D	0.1046	0.9233	0.7317	0.165*	0.346 (19)
H40E	0.0771	1.0111	0.7620	0.165*	0.346 (19)
H40F	0.1671	0.9867	0.8169	0.165*	0.346 (19)
C411	0.279 (2)	1.0104 (13)	0.7484 (12)	0.117 (3)	0.346 (19)
N31	0.386 (2)	1.0335 (11)	0.7393 (8)	0.137 (4)	0.346 (19)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1A	0.0607 (11)	0.0518 (10)	0.0471 (10)	0.0046 (8)	0.0027 (8)	0.0212 (8)
C2A	0.0857 (16)	0.0852 (15)	0.0537 (12)	0.0080 (12)	0.0018 (10)	0.0381 (11)
C3A	0.0991 (19)	0.114 (2)	0.0736 (15)	0.0059 (15)	0.0215 (14)	0.0612 (15)
C4A	0.0802 (16)	0.114 (2)	0.0795 (16)	−0.0117 (14)	0.0156 (13)	0.0569 (15)
C5A	0.0603 (12)	0.0853 (15)	0.0577 (12)	−0.0074 (10)	0.0030 (9)	0.0357 (11)
C6A	0.0543 (10)	0.0520 (10)	0.0429 (9)	0.0020 (8)	0.0036 (8)	0.0203 (8)
C7A	0.0477 (9)	0.0462 (9)	0.0383 (8)	0.0041 (7)	0.0041 (7)	0.0162 (7)
C8A	0.0516 (10)	0.0402 (9)	0.0509 (10)	0.0084 (7)	0.0063 (8)	0.0147 (7)
C9A	0.0498 (9)	0.0459 (9)	0.0404 (8)	0.0071 (7)	0.0071 (7)	0.0181 (7)
C10A	0.0370 (8)	0.0482 (9)	0.0388 (8)	0.0043 (7)	0.0037 (6)	0.0158 (7)
C11A	0.0412 (8)	0.0474 (9)	0.0395 (8)	0.0064 (7)	0.0072 (7)	0.0170 (7)
C12A	0.0509 (10)	0.0440 (9)	0.0401 (8)	0.0089 (7)	0.0036 (7)	0.0175 (7)
C13A	0.0505 (10)	0.0563 (10)	0.0544 (10)	0.0037 (8)	0.0025 (8)	0.0252 (9)
C14A	0.0611 (12)	0.0622 (12)	0.0739 (14)	−0.0060 (10)	−0.0070 (10)	0.0334 (11)
C15A	0.0869 (16)	0.0474 (11)	0.0712 (14)	−0.0012 (11)	−0.0109 (12)	0.0168 (10)
C16A	0.0974 (17)	0.0508 (11)	0.0532 (11)	0.0234 (11)	0.0062 (11)	0.0127 (9)
C17A	0.0639 (11)	0.0484 (10)	0.0487 (10)	0.0159 (8)	0.0101 (8)	0.0204 (8)
C18A	0.0507 (11)	0.0631 (11)	0.0498 (10)	0.0140 (9)	0.0140 (8)	0.0267 (9)
C19A	0.0440 (9)	0.0449 (9)	0.0368 (8)	0.0083 (7)	0.0051 (7)	0.0137 (7)
C20A	0.0487 (10)	0.0645 (11)	0.0554 (10)	0.0158 (8)	0.0116 (8)	0.0305 (9)
C21A	0.0657 (12)	0.0717 (13)	0.0693 (13)	0.0105 (10)	0.0212 (10)	0.0399 (11)
C22A	0.0903 (16)	0.0645 (13)	0.0782 (14)	0.0232 (11)	0.0211 (12)	0.0434 (11)
C23A	0.0776 (15)	0.0709 (13)	0.0897 (15)	0.0370 (11)	0.0208 (12)	0.0442 (12)
C24A	0.0530 (11)	0.0624 (11)	0.0646 (12)	0.0199 (9)	0.0151 (9)	0.0281 (10)
C25A	0.0614 (11)	0.0439 (9)	0.0407 (9)	0.0117 (8)	0.0071 (8)	0.0171 (7)
C26A	0.0667 (12)	0.0666 (12)	0.0592 (12)	0.0230 (10)	0.0174 (10)	0.0142 (10)
C27A	0.104 (2)	0.0803 (15)	0.0563 (13)	0.0365 (14)	0.0276 (13)	0.0058 (11)
C28A	0.1039 (19)	0.0660 (13)	0.0478 (12)	0.0199 (13)	−0.0012 (12)	0.0015 (10)
C29A	0.0784 (15)	0.0697 (13)	0.0549 (12)	−0.0039 (11)	−0.0053 (11)	0.0152 (10)
C30A	0.0664 (12)	0.0649 (12)	0.0471 (10)	−0.0012 (10)	0.0064 (9)	0.0185 (9)
C31A	0.0588 (12)	0.0605 (12)	0.0766 (13)	0.0127 (9)	−0.0063 (10)	0.0317 (10)
C32A	0.0470 (10)	0.0632 (11)	0.0565 (10)	0.0053 (8)	0.0023 (8)	0.0341 (9)
C33A	0.0689 (13)	0.0668 (13)	0.0592 (12)	0.0145 (10)	−0.0071 (10)	0.0250 (10)
C34A	0.0962 (18)	0.0700 (14)	0.0696 (14)	0.0160 (12)	−0.0005 (13)	0.0187 (12)
C35A	0.0848 (17)	0.0905 (18)	0.0590 (13)	−0.0051 (14)	−0.0063 (12)	0.0197 (12)
C36A	0.0627 (13)	0.121 (2)	0.0629 (14)	−0.0017 (14)	−0.0115 (11)	0.0484 (15)
C37A	0.0549 (11)	0.0931 (16)	0.0731 (13)	0.0107 (11)	0.0008 (10)	0.0521 (13)
C38A	0.122 (2)	0.0870 (17)	0.0841 (18)	0.0301 (16)	0.0622 (17)	0.0269 (15)
C39A	0.128 (3)	0.166 (3)	0.156 (3)	0.014 (2)	0.110 (3)	0.029 (3)
N1A	0.0511 (9)	0.0547 (9)	0.0553 (9)	0.0057 (7)	−0.0024 (7)	0.0254 (7)
N2A	0.0694 (10)	0.0628 (10)	0.0520 (9)	0.0225 (8)	0.0255 (8)	0.0223 (8)
O1A	0.0515 (7)	0.0690 (8)	0.0718 (9)	0.0144 (6)	0.0201 (7)	0.0277 (7)
O2A	0.0638 (7)	0.0436 (6)	0.0391 (6)	0.0050 (5)	0.0043 (5)	0.0156 (5)
O3A	0.0446 (7)	0.0958 (11)	0.0691 (9)	0.0094 (7)	0.0154 (6)	0.0332 (8)
O4A	0.178 (2)	0.1246 (17)	0.0826 (14)	0.0274 (16)	0.0698 (15)	0.0033 (12)
C1B	0.0722 (12)	0.0414 (9)	0.0421 (9)	0.0146 (8)	0.0061 (8)	0.0166 (7)
C2B	0.0922 (17)	0.0653 (12)	0.0499 (11)	0.0264 (11)	0.0039 (10)	0.0276 (10)
C3B	0.0847 (16)	0.0747 (14)	0.0567 (12)	0.0324 (12)	−0.0092 (11)	0.0232 (11)
C4B	0.0595 (12)	0.0682 (13)	0.0676 (13)	0.0222 (10)	−0.0005 (10)	0.0213 (11)
C5B	0.0573 (11)	0.0573 (11)	0.0524 (10)	0.0193 (9)	0.0092 (8)	0.0203 (9)
C6B	0.0572 (10)	0.0400 (8)	0.0386 (8)	0.0138 (7)	0.0042 (7)	0.0134 (7)
C7B	0.0501 (9)	0.0410 (8)	0.0363 (8)	0.0094 (7)	0.0071 (7)	0.0143 (7)
C8B	0.0621 (11)	0.0401 (9)	0.0470 (9)	0.0060 (8)	0.0115 (8)	0.0171 (7)
C9B	0.0430 (9)	0.0443 (9)	0.0415 (8)	0.0057 (7)	0.0050 (7)	0.0153 (7)
C10B	0.0418 (8)	0.0448 (8)	0.0355 (8)	0.0084 (7)	0.0085 (6)	0.0161 (7)
C11B	0.0412 (8)	0.0406 (8)	0.0370 (8)	0.0089 (6)	0.0085 (6)	0.0157 (7)
C12B	0.0531 (10)	0.0425 (8)	0.0379 (8)	0.0143 (7)	0.0104 (7)	0.0170 (7)
C13B	0.0578 (11)	0.0598 (11)	0.0477 (10)	0.0171 (9)	0.0167 (8)	0.0221 (8)
C14B	0.0707 (13)	0.0750 (13)	0.0571 (11)	0.0331 (11)	0.0289 (10)	0.0307 (10)
C15B	0.0971 (16)	0.0577 (11)	0.0474 (10)	0.0345 (11)	0.0266 (11)	0.0193 (9)
C16B	0.0847 (14)	0.0442 (10)	0.0466 (10)	0.0149 (9)	0.0119 (9)	0.0129 (8)
C17B	0.0599 (10)	0.0413 (9)	0.0430 (9)	0.0136 (8)	0.0098 (8)	0.0187 (7)
C18B	0.0442 (9)	0.0437 (9)	0.0429 (8)	0.0094 (7)	0.0054 (7)	0.0206 (7)
C19B	0.0476 (9)	0.0527 (9)	0.0361 (8)	0.0153 (7)	0.0076 (7)	0.0130 (7)
C20B	0.0492 (11)	0.0809 (14)	0.0599 (11)	0.0136 (10)	0.0102 (9)	0.0277 (10)
C21B	0.0476 (12)	0.130 (2)	0.0749 (15)	0.0244 (13)	0.0123 (11)	0.0327 (15)
C22B	0.0742 (18)	0.139 (3)	0.0887 (18)	0.0631 (18)	0.0099 (14)	0.0381 (18)
C23B	0.096 (2)	0.1034 (19)	0.0955 (18)	0.0569 (16)	0.0163 (15)	0.0493 (16)
C24B	0.0659 (12)	0.0688 (12)	0.0637 (12)	0.0277 (10)	0.0120 (10)	0.0296 (10)
C25B	0.0549 (10)	0.0395 (8)	0.0394 (8)	0.0096 (7)	0.0054 (7)	0.0123 (7)
C26B	0.0635 (12)	0.0592 (11)	0.0498 (10)	−0.0049 (9)	0.0003 (9)	0.0228 (9)
C27B	0.1053 (19)	0.0576 (12)	0.0413 (10)	−0.0159 (12)	−0.0078 (11)	0.0158 (9)
C28B	0.121 (2)	0.0583 (12)	0.0502 (12)	0.0227 (13)	0.0314 (13)	0.0160 (10)
C29B	0.0911 (17)	0.120 (2)	0.0652 (15)	0.0518 (16)	0.0356 (13)	0.0357 (14)
C30B	0.0608 (12)	0.1007 (17)	0.0489 (11)	0.0267 (11)	0.0119 (9)	0.0226 (11)
C31B	0.1061 (17)	0.0621 (12)	0.0659 (13)	0.0031 (12)	0.0242 (12)	0.0391 (11)
C32B	0.0637 (12)	0.0713 (13)	0.0570 (11)	0.0140 (9)	0.0185 (9)	0.0381 (10)
C33B	0.0754 (13)	0.0701 (13)	0.0615 (12)	0.0215 (10)	0.0187 (10)	0.0368 (11)
C34B	0.0642 (13)	0.0769 (14)	0.0745 (14)	0.0231 (11)	0.0230 (11)	0.0256 (12)
C35B	0.0570 (13)	0.118 (2)	0.0595 (13)	0.0228 (13)	0.0221 (10)	0.0286 (14)
C36B	0.0622 (13)	0.133 (2)	0.0632 (14)	0.0225 (14)	0.0210 (10)	0.0597 (15)
C37B	0.0694 (13)	0.0914 (15)	0.0715 (14)	0.0190 (11)	0.0242 (11)	0.0545 (13)
C38B	0.0636 (12)	0.0548 (11)	0.0627 (12)	−0.0038 (9)	−0.0015 (10)	0.0171 (10)
C39B	0.0622 (14)	0.0910 (17)	0.0958 (18)	−0.0185 (12)	0.0090 (13)	0.0236 (14)
N1B	0.0738 (11)	0.0539 (9)	0.0466 (8)	0.0068 (7)	0.0125 (7)	0.0261 (7)
N2B	0.0523 (8)	0.0421 (7)	0.0449 (8)	0.0032 (6)	0.0039 (6)	0.0153 (6)
O1B	0.0567 (8)	0.0704 (9)	0.0660 (8)	−0.0048 (7)	0.0092 (7)	0.0304 (7)
O2B	0.0597 (7)	0.0440 (6)	0.0365 (6)	0.0153 (5)	0.0052 (5)	0.0127 (5)
O3B	0.0473 (7)	0.0670 (8)	0.0521 (7)	0.0089 (6)	0.0154 (6)	0.0248 (6)
O4B	0.0897 (12)	0.0961 (12)	0.0685 (10)	−0.0217 (10)	0.0009 (9)	−0.0039 (9)
C40	0.177 (6)	0.090 (4)	0.081 (4)	0.035 (4)	0.014 (4)	0.043 (4)
C41	0.175 (6)	0.089 (3)	0.081 (3)	0.013 (4)	0.017 (4)	0.048 (2)
N3	0.189 (6)	0.122 (4)	0.113 (3)	0.014 (4)	0.030 (4)	0.064 (3)
C401	0.162 (7)	0.090 (5)	0.083 (5)	0.019 (5)	0.021 (5)	0.052 (4)
C411	0.168 (7)	0.096 (5)	0.083 (4)	0.016 (5)	0.027 (5)	0.042 (4)
N31	0.178 (7)	0.116 (6)	0.104 (5)	0.013 (5)	0.032 (5)	0.048 (4)

Geometric parameters (Å, º)

C1A—C2A	1.378 (3)	C3B—C4B	1.370 (3)
C1A—C6A	1.390 (2)	C3B—H3B	0.9300
C1A—N1A	1.402 (2)	C4B—C5B	1.392 (3)
C2A—C3A	1.372 (3)	C4B—H4B	0.9300
C2A—H2A	0.9300	C5B—C6B	1.375 (3)
C3A—C4A	1.371 (3)	C5B—H5B	0.9300
C3A—H3A	0.9300	C6B—C7B	1.505 (2)
C4A—C5A	1.388 (3)	C7B—O2B	1.4074 (18)
C4A—H4A	0.9300	C7B—C8B	1.556 (2)
C5A—C6A	1.368 (3)	C7B—C11B	1.596 (2)
C5A—H5A	0.9300	C8B—O1B	1.208 (2)
C6A—C7A	1.504 (2)	C8B—N1B	1.361 (2)
C7A—O2A	1.4147 (19)	C9B—O2B	1.4319 (19)
C7A—C8A	1.555 (2)	C9B—C25B	1.505 (2)
C7A—C11A	1.614 (2)	C9B—C10B	1.551 (2)
C8A—O1A	1.206 (2)	C9B—H9B	0.9800
C8A—N1A	1.364 (2)	C10B—C19B	1.516 (2)
C9A—O2A	1.4434 (19)	C10B—C11B	1.568 (2)
C9A—C25A	1.505 (2)	C10B—H10B	0.9800
C9A—C10A	1.532 (2)	C11B—C12B	1.512 (2)
C9A—H9A	0.9800	C11B—C18B	1.534 (2)
C10A—C19A	1.509 (2)	C12B—C13B	1.380 (2)
C10A—C11A	1.561 (2)	C12B—C17B	1.393 (2)
C10A—H10A	0.9800	C13B—C14B	1.388 (3)
C11A—C12A	1.511 (2)	C13B—H13B	0.9300
C11A—C18A	1.527 (2)	C14B—C15B	1.372 (3)
C12A—C13A	1.379 (2)	C14B—H14B	0.9300
C12A—C17A	1.391 (2)	C15B—C16B	1.379 (3)
C13A—C14A	1.384 (3)	C15B—H15B	0.9300
C13A—H13A	0.9300	C16B—C17B	1.383 (2)
C14A—C15A	1.368 (3)	C16B—H16B	0.9300
C14A—H14A	0.9300	C17B—N2B	1.425 (2)
C15A—C16A	1.372 (3)	C18B—O3B	1.1996 (19)
C15A—H15A	0.9300	C18B—N2B	1.406 (2)
C16A—C17A	1.386 (3)	C19B—C24B	1.385 (3)
C16A—H16A	0.9300	C19B—C20B	1.386 (3)
C17A—N2A	1.424 (2)	C20B—C21B	1.383 (3)
C18A—O3A	1.201 (2)	C20B—H20B	0.9300
C18A—N2A	1.406 (2)	C21B—C22B	1.366 (4)
C19A—C20A	1.379 (2)	C21B—H21B	0.9300
C19A—C24A	1.387 (2)	C22B—C23B	1.368 (4)
C20A—C21A	1.386 (3)	C22B—H22B	0.9300
C20A—H20A	0.9300	C23B—C24B	1.384 (3)
C21A—C22A	1.370 (3)	C23B—H23B	0.9300
C21A—H21A	0.9300	C24B—H24B	0.9300
C22A—C23A	1.365 (3)	C25B—C26B	1.372 (2)
C22A—H22A	0.9300	C25B—C30B	1.376 (3)
C23A—C24A	1.379 (3)	C26B—C27B	1.397 (3)
C23A—H23A	0.9300	C26B—H26B	0.9300
C24A—H24A	0.9300	C27B—C28B	1.355 (3)
C25A—C26A	1.374 (3)	C27B—H27B	0.9300
C25A—C30A	1.376 (3)	C28B—C29B	1.353 (3)
C26A—C27A	1.385 (3)	C28B—H28B	0.9300
C26A—H26A	0.9300	C29B—C30B	1.377 (3)
C27A—C28A	1.362 (3)	C29B—H29B	0.9300
C27A—H27A	0.9300	C30B—H30B	0.9300
C28A—C29A	1.358 (3)	C31B—N1B	1.458 (2)
C28A—H28A	0.9300	C31B—C32B	1.511 (3)
C29A—C30A	1.379 (3)	C31B—H31C	0.9700
C29A—H29A	0.9300	C31B—H31D	0.9700
C30A—H30A	0.9300	C32B—C33B	1.377 (3)
C31A—N1A	1.457 (2)	C32B—C37B	1.385 (3)
C31A—C32A	1.497 (3)	C33B—C34B	1.375 (3)
C31A—H31A	0.9700	C33B—H33B	0.9300
C31A—H31B	0.9700	C34B—C35B	1.370 (3)
C32A—C33A	1.367 (3)	C34B—H34B	0.9300
C32A—C37A	1.388 (3)	C35B—C36B	1.366 (4)
C33A—C34A	1.380 (3)	C35B—H35B	0.9300
C33A—H33A	0.9300	C36B—C37B	1.378 (3)
C34A—C35A	1.358 (3)	C36B—H36B	0.9300
C34A—H34A	0.9300	C37B—H37B	0.9300
C35A—C36A	1.360 (4)	C38B—O4B	1.199 (2)
C35A—H35A	0.9300	C38B—N2B	1.413 (2)
C36A—C37A	1.373 (3)	C38B—C39B	1.485 (3)
C36A—H36A	0.9300	C39B—H39D	0.9600
C37A—H37A	0.9300	C39B—H39E	0.9600
C38A—O4A	1.204 (3)	C39B—H39F	0.9600
C38A—N2A	1.412 (3)	C40—C41	1.425 (11)
C38A—C39A	1.476 (4)	C40—H40A	0.9600
C39A—H39A	0.9600	C40—H40B	0.9600
C39A—H39B	0.9600	C40—H40C	0.9600
C39A—H39C	0.9600	C41—N3	1.127 (9)
C1B—C2B	1.376 (3)	C401—C411	1.485 (17)
C1B—C6B	1.387 (2)	C401—H40D	0.9600
C1B—N1B	1.408 (2)	C401—H40E	0.9600
C2B—C3B	1.371 (3)	C401—H40F	0.9600
C2B—H2B	0.9300	C411—N31	1.128 (15)
C2A—C1A—C6A	121.93 (19)	C4B—C3B—H3B	119.2
C2A—C1A—N1A	127.99 (18)	C2B—C3B—H3B	119.2
C6A—C1A—N1A	109.97 (15)	C3B—C4B—C5B	120.5 (2)
C3A—C2A—C1A	117.6 (2)	C3B—C4B—H4B	119.7
C3A—C2A—H2A	121.2	C5B—C4B—H4B	119.7
C1A—C2A—H2A	121.2	C6B—C5B—C4B	118.40 (19)
C4A—C3A—C2A	121.3 (2)	C6B—C5B—H5B	120.8
C4A—C3A—H3A	119.4	C4B—C5B—H5B	120.8
C2A—C3A—H3A	119.4	C5B—C6B—C1B	120.01 (16)
C3A—C4A—C5A	120.7 (2)	C5B—C6B—C7B	131.15 (16)
C3A—C4A—H4A	119.6	C1B—C6B—C7B	108.66 (15)
C5A—C4A—H4A	119.6	O2B—C7B—C6B	110.38 (13)
C6A—C5A—C4A	118.90 (19)	O2B—C7B—C8B	111.72 (13)
C6A—C5A—H5A	120.6	C6B—C7B—C8B	101.88 (13)
C4A—C5A—H5A	120.6	O2B—C7B—C11B	104.88 (12)
C5A—C6A—C1A	119.45 (17)	C6B—C7B—C11B	118.19 (13)
C5A—C6A—C7A	131.81 (16)	C8B—C7B—C11B	109.94 (13)
C1A—C6A—C7A	108.63 (15)	O1B—C8B—N1B	126.59 (17)
O2A—C7A—C6A	111.09 (13)	O1B—C8B—C7B	125.91 (16)
O2A—C7A—C8A	110.17 (13)	N1B—C8B—C7B	107.50 (15)
C6A—C7A—C8A	101.73 (13)	O2B—C9B—C25B	107.71 (13)
O2A—C7A—C11A	105.43 (12)	O2B—C9B—C10B	105.40 (12)
C6A—C7A—C11A	117.74 (14)	C25B—C9B—C10B	114.39 (13)
C8A—C7A—C11A	110.66 (12)	O2B—C9B—H9B	109.7
O1A—C8A—N1A	125.92 (17)	C25B—C9B—H9B	109.7
O1A—C8A—C7A	126.73 (16)	C10B—C9B—H9B	109.7
N1A—C8A—C7A	107.33 (15)	C19B—C10B—C9B	114.46 (13)
O2A—C9A—C25A	108.70 (13)	C19B—C10B—C11B	118.57 (13)
O2A—C9A—C10A	102.21 (13)	C9B—C10B—C11B	104.63 (12)
C25A—C9A—C10A	115.24 (14)	C19B—C10B—H10B	106.1
O2A—C9A—H9A	110.1	C9B—C10B—H10B	106.1
C25A—C9A—H9A	110.1	C11B—C10B—H10B	106.1
C10A—C9A—H9A	110.1	C12B—C11B—C18B	101.56 (12)
C19A—C10A—C9A	116.95 (13)	C12B—C11B—C10B	122.99 (13)
C19A—C10A—C11A	118.33 (13)	C18B—C11B—C10B	108.99 (12)
C9A—C10A—C11A	103.85 (13)	C12B—C11B—C7B	113.15 (12)
C19A—C10A—H10A	105.5	C18B—C11B—C7B	106.36 (12)
C9A—C10A—H10A	105.5	C10B—C11B—C7B	102.87 (11)
C11A—C10A—H10A	105.5	C13B—C12B—C17B	119.13 (15)
C12A—C11A—C18A	101.70 (13)	C13B—C12B—C11B	131.46 (15)
C12A—C11A—C10A	121.02 (13)	C17B—C12B—C11B	109.39 (14)
C18A—C11A—C10A	109.68 (13)	C12B—C13B—C14B	119.50 (18)
C12A—C11A—C7A	114.18 (13)	C12B—C13B—H13B	120.3
C18A—C11A—C7A	108.42 (13)	C14B—C13B—H13B	120.3
C10A—C11A—C7A	101.55 (12)	C15B—C14B—C13B	120.41 (19)
C13A—C12A—C17A	119.06 (16)	C15B—C14B—H14B	119.8
C13A—C12A—C11A	131.61 (16)	C13B—C14B—H14B	119.8
C17A—C12A—C11A	109.32 (15)	C14B—C15B—C16B	121.30 (18)
C12A—C13A—C14A	119.28 (19)	C14B—C15B—H15B	119.4
C12A—C13A—H13A	120.4	C16B—C15B—H15B	119.3
C14A—C13A—H13A	120.4	C15B—C16B—C17B	118.00 (18)
C15A—C14A—C13A	120.7 (2)	C15B—C16B—H16B	121.0
C15A—C14A—H14A	119.6	C17B—C16B—H16B	121.0
C13A—C14A—H14A	119.6	C16B—C17B—C12B	121.65 (17)
C14A—C15A—C16A	121.42 (19)	C16B—C17B—N2B	128.47 (17)
C14A—C15A—H15A	119.3	C12B—C17B—N2B	109.83 (14)
C16A—C15A—H15A	119.3	O3B—C18B—N2B	126.06 (15)
C15A—C16A—C17A	117.7 (2)	O3B—C18B—C11B	125.69 (15)
C15A—C16A—H16A	121.1	N2B—C18B—C11B	108.25 (13)
C17A—C16A—H16A	121.1	C24B—C19B—C20B	117.99 (17)
C16A—C17A—C12A	121.77 (19)	C24B—C19B—C10B	118.93 (16)
C16A—C17A—N2A	128.54 (18)	C20B—C19B—C10B	123.03 (17)
C12A—C17A—N2A	109.58 (15)	C21B—C20B—C19B	120.7 (2)
O3A—C18A—N2A	126.33 (17)	C21B—C20B—H20B	119.7
O3A—C18A—C11A	125.75 (17)	C19B—C20B—H20B	119.7
N2A—C18A—C11A	107.91 (15)	C22B—C21B—C20B	120.6 (2)
C20A—C19A—C24A	117.74 (16)	C22B—C21B—H21B	119.7
C20A—C19A—C10A	123.55 (15)	C20B—C21B—H21B	119.7
C24A—C19A—C10A	118.62 (15)	C21B—C22B—C23B	119.7 (2)
C19A—C20A—C21A	120.96 (17)	C21B—C22B—H22B	120.2
C19A—C20A—H20A	119.5	C23B—C22B—H22B	120.2
C21A—C20A—H20A	119.5	C22B—C23B—C24B	120.2 (3)
C22A—C21A—C20A	120.33 (19)	C22B—C23B—H23B	119.9
C22A—C21A—H21A	119.8	C24B—C23B—H23B	119.9
C20A—C21A—H21A	119.8	C23B—C24B—C19B	120.9 (2)
C23A—C22A—C21A	119.40 (19)	C23B—C24B—H24B	119.6
C23A—C22A—H22A	120.3	C19B—C24B—H24B	119.6
C21A—C22A—H22A	120.3	C26B—C25B—C30B	118.13 (17)
C22A—C23A—C24A	120.56 (19)	C26B—C25B—C9B	120.90 (16)
C22A—C23A—H23A	119.7	C30B—C25B—C9B	120.96 (15)
C24A—C23A—H23A	119.7	C25B—C26B—C27B	120.5 (2)
C23A—C24A—C19A	120.98 (18)	C25B—C26B—H26B	119.7
C23A—C24A—H24A	119.5	C27B—C26B—H26B	119.7
C19A—C24A—H24A	119.5	C28B—C27B—C26B	120.08 (19)
C26A—C25A—C30A	118.58 (17)	C28B—C27B—H27B	120.0
C26A—C25A—C9A	120.10 (17)	C26B—C27B—H27B	120.0
C30A—C25A—C9A	121.32 (16)	C29B—C28B—C27B	119.8 (2)
C25A—C26A—C27A	120.4 (2)	C29B—C28B—H28B	120.1
C25A—C26A—H26A	119.8	C27B—C28B—H28B	120.1
C27A—C26A—H26A	119.8	C28B—C29B—C30B	120.8 (2)
C28A—C27A—C26A	120.4 (2)	C28B—C29B—H29B	119.6
C28A—C27A—H27A	119.8	C30B—C29B—H29B	119.6
C26A—C27A—H27A	119.8	C25B—C30B—C29B	120.7 (2)
C29A—C28A—C27A	119.6 (2)	C25B—C30B—H30B	119.6
C29A—C28A—H28A	120.2	C29B—C30B—H30B	119.6
C27A—C28A—H28A	120.2	N1B—C31B—C32B	113.30 (16)
C28A—C29A—C30A	120.6 (2)	N1B—C31B—H31C	108.9
C28A—C29A—H29A	119.7	C32B—C31B—H31C	108.9
C30A—C29A—H29A	119.7	N1B—C31B—H31D	108.9
C25A—C30A—C29A	120.5 (2)	C32B—C31B—H31D	108.9
C25A—C30A—H30A	119.8	H31C—C31B—H31D	107.7
C29A—C30A—H30A	119.8	C33B—C32B—C37B	118.51 (19)
N1A—C31A—C32A	114.58 (16)	C33B—C32B—C31B	122.05 (17)
N1A—C31A—H31A	108.6	C37B—C32B—C31B	119.44 (19)
C32A—C31A—H31A	108.6	C34B—C33B—C32B	120.6 (2)
N1A—C31A—H31B	108.6	C34B—C33B—H33B	119.7
C32A—C31A—H31B	108.6	C32B—C33B—H33B	119.7
H31A—C31A—H31B	107.6	C35B—C34B—C33B	120.3 (2)
C33A—C32A—C37A	118.19 (19)	C35B—C34B—H34B	119.9
C33A—C32A—C31A	122.14 (16)	C33B—C34B—H34B	119.9
C37A—C32A—C31A	119.55 (18)	C36B—C35B—C34B	120.0 (2)
C32A—C33A—C34A	120.68 (19)	C36B—C35B—H35B	120.0
C32A—C33A—H33A	119.7	C34B—C35B—H35B	120.0
C34A—C33A—H33A	119.7	C35B—C36B—C37B	119.9 (2)
C35A—C34A—C33A	120.4 (2)	C35B—C36B—H36B	120.0
C35A—C34A—H34A	119.8	C37B—C36B—H36B	120.0
C33A—C34A—H34A	119.8	C36B—C37B—C32B	120.7 (2)
C34A—C35A—C36A	119.9 (2)	C36B—C37B—H37B	119.6
C34A—C35A—H35A	120.0	C32B—C37B—H37B	119.6
C36A—C35A—H35A	120.0	O4B—C38B—N2B	118.9 (2)
C35A—C36A—C37A	120.1 (2)	O4B—C38B—C39B	122.5 (2)
C35A—C36A—H36A	119.9	N2B—C38B—C39B	118.58 (18)
C37A—C36A—H36A	119.9	C38B—C39B—H39D	109.5
C36A—C37A—C32A	120.7 (2)	C38B—C39B—H39E	109.5
C36A—C37A—H37A	119.7	H39D—C39B—H39E	109.5
C32A—C37A—H37A	119.7	C38B—C39B—H39F	109.5
O4A—C38A—N2A	118.8 (3)	H39D—C39B—H39F	109.5
O4A—C38A—C39A	123.8 (2)	H39E—C39B—H39F	109.5
N2A—C38A—C39A	117.5 (3)	C8B—N1B—C1B	111.15 (15)
C38A—C39A—H39A	109.5	C8B—N1B—C31B	123.50 (17)
C38A—C39A—H39B	109.5	C1B—N1B—C31B	124.62 (17)
H39A—C39A—H39B	109.5	C18B—N2B—C38B	126.07 (16)
C38A—C39A—H39C	109.5	C18B—N2B—C17B	109.15 (13)
H39A—C39A—H39C	109.5	C38B—N2B—C17B	124.76 (15)
H39B—C39A—H39C	109.5	C7B—O2B—C9B	109.27 (12)
C8A—N1A—C1A	111.31 (14)	C41—C40—H40A	109.5
C8A—N1A—C31A	122.81 (17)	C41—C40—H40B	109.5
C1A—N1A—C31A	124.22 (16)	H40A—C40—H40B	109.5
C18A—N2A—C38A	126.30 (19)	C41—C40—H40C	109.5
C18A—N2A—C17A	109.28 (14)	H40A—C40—H40C	109.5
C38A—N2A—C17A	124.35 (19)	H40B—C40—H40C	109.5
C7A—O2A—C9A	107.61 (12)	N3—C41—C40	178.2 (12)
C2B—C1B—C6B	121.57 (19)	C411—C401—H40D	109.5
C2B—C1B—N1B	128.27 (18)	C411—C401—H40E	109.5
C6B—C1B—N1B	110.06 (15)	H40D—C401—H40E	109.5
C3B—C2B—C1B	117.80 (19)	C411—C401—H40F	109.5
C3B—C2B—H2B	121.1	H40D—C401—H40F	109.5
C1B—C2B—H2B	121.1	H40E—C401—H40F	109.5
C4B—C3B—C2B	121.62 (19)	N31—C411—C401	175 (3)
C6A—C1A—C2A—C3A	3.4 (3)	C6B—C1B—C2B—C3B	−1.6 (3)
N1A—C1A—C2A—C3A	−172.3 (2)	N1B—C1B—C2B—C3B	174.53 (18)
C1A—C2A—C3A—C4A	−0.4 (4)	C1B—C2B—C3B—C4B	−1.0 (3)
C2A—C3A—C4A—C5A	−1.9 (5)	C2B—C3B—C4B—C5B	1.8 (3)
C3A—C4A—C5A—C6A	1.2 (4)	C3B—C4B—C5B—C6B	−0.1 (3)
C4A—C5A—C6A—C1A	1.7 (3)	C4B—C5B—C6B—C1B	−2.4 (3)
C4A—C5A—C6A—C7A	177.3 (2)	C4B—C5B—C6B—C7B	−176.96 (17)
C2A—C1A—C6A—C5A	−4.1 (3)	C2B—C1B—C6B—C5B	3.3 (3)
N1A—C1A—C6A—C5A	172.28 (18)	N1B—C1B—C6B—C5B	−173.44 (15)
C2A—C1A—C6A—C7A	179.33 (18)	C2B—C1B—C6B—C7B	178.96 (16)
N1A—C1A—C6A—C7A	−4.3 (2)	N1B—C1B—C6B—C7B	2.23 (19)
C5A—C6A—C7A—O2A	−50.2 (3)	C5B—C6B—C7B—O2B	49.8 (2)
C1A—C6A—C7A—O2A	125.79 (16)	C1B—C6B—C7B—O2B	−125.18 (14)
C5A—C6A—C7A—C8A	−167.4 (2)	C5B—C6B—C7B—C8B	168.62 (17)
C1A—C6A—C7A—C8A	8.56 (18)	C1B—C6B—C7B—C8B	−6.39 (17)
C5A—C6A—C7A—C11A	71.5 (3)	C5B—C6B—C7B—C11B	−70.8 (2)
C1A—C6A—C7A—C11A	−112.54 (17)	C1B—C6B—C7B—C11B	114.15 (16)
O2A—C7A—C8A—O1A	50.2 (2)	O2B—C7B—C8B—O1B	−53.4 (2)
C6A—C7A—C8A—O1A	168.12 (17)	C6B—C7B—C8B—O1B	−171.25 (17)
C11A—C7A—C8A—O1A	−66.0 (2)	C11B—C7B—C8B—O1B	62.6 (2)
O2A—C7A—C8A—N1A	−128.04 (14)	O2B—C7B—C8B—N1B	126.40 (14)
C6A—C7A—C8A—N1A	−10.14 (17)	C6B—C7B—C8B—N1B	8.56 (17)
C11A—C7A—C8A—N1A	115.76 (15)	C11B—C7B—C8B—N1B	−117.59 (15)
O2A—C9A—C10A—C19A	170.70 (12)	O2B—C9B—C10B—C19B	−151.19 (13)
C25A—C9A—C10A—C19A	−71.61 (18)	C25B—C9B—C10B—C19B	90.69 (17)
O2A—C9A—C10A—C11A	38.35 (15)	O2B—C9B—C10B—C11B	−19.76 (15)
C25A—C9A—C10A—C11A	156.04 (13)	C25B—C9B—C10B—C11B	−137.89 (14)
C19A—C10A—C11A—C12A	−22.5 (2)	C19B—C10B—C11B—C12B	−0.8 (2)
C9A—C10A—C11A—C12A	109.04 (16)	C9B—C10B—C11B—C12B	−129.78 (15)
C19A—C10A—C11A—C18A	95.30 (17)	C19B—C10B—C11B—C18B	−119.22 (15)
C9A—C10A—C11A—C18A	−133.17 (14)	C9B—C10B—C11B—C18B	111.78 (14)
C19A—C10A—C11A—C7A	−150.15 (14)	C19B—C10B—C11B—C7B	128.19 (15)
C9A—C10A—C11A—C7A	−18.61 (15)	C9B—C10B—C11B—C7B	−0.81 (15)
O2A—C7A—C11A—C12A	−139.34 (14)	O2B—C7B—C11B—C12B	156.30 (13)
C6A—C7A—C11A—C12A	96.12 (17)	C6B—C7B—C11B—C12B	−80.24 (18)
C8A—C7A—C11A—C12A	−20.23 (18)	C8B—C7B—C11B—C12B	36.05 (17)
O2A—C7A—C11A—C18A	108.09 (14)	O2B—C7B—C11B—C18B	−93.05 (14)
C6A—C7A—C11A—C18A	−16.44 (18)	C6B—C7B—C11B—C18B	30.41 (18)
C8A—C7A—C11A—C18A	−132.80 (14)	C8B—C7B—C11B—C18B	146.71 (13)
O2A—C7A—C11A—C10A	−7.39 (15)	O2B—C7B—C11B—C10B	21.47 (15)
C6A—C7A—C11A—C10A	−131.93 (14)	C6B—C7B—C11B—C10B	144.93 (14)
C8A—C7A—C11A—C10A	111.71 (14)	C8B—C7B—C11B—C10B	−98.77 (14)
C18A—C11A—C12A—C13A	−168.43 (18)	C18B—C11B—C12B—C13B	170.33 (17)
C10A—C11A—C12A—C13A	−46.7 (3)	C10B—C11B—C12B—C13B	48.4 (3)
C7A—C11A—C12A—C13A	75.0 (2)	C7B—C11B—C12B—C13B	−76.1 (2)
C18A—C11A—C12A—C17A	12.18 (17)	C18B—C11B—C12B—C17B	−11.33 (16)
C10A—C11A—C12A—C17A	133.90 (16)	C10B—C11B—C12B—C17B	−133.26 (15)
C7A—C11A—C12A—C17A	−104.35 (16)	C7B—C11B—C12B—C17B	102.26 (15)
C17A—C12A—C13A—C14A	0.0 (3)	C17B—C12B—C13B—C14B	−0.9 (3)
C11A—C12A—C13A—C14A	−179.37 (17)	C11B—C12B—C13B—C14B	177.30 (17)
C12A—C13A—C14A—C15A	1.2 (3)	C12B—C13B—C14B—C15B	−0.2 (3)
C13A—C14A—C15A—C16A	−1.2 (3)	C13B—C14B—C15B—C16B	0.8 (3)
C14A—C15A—C16A—C17A	−0.1 (3)	C14B—C15B—C16B—C17B	−0.3 (3)
C15A—C16A—C17A—C12A	1.3 (3)	C15B—C16B—C17B—C12B	−0.8 (3)
C15A—C16A—C17A—N2A	−174.41 (19)	C15B—C16B—C17B—N2B	176.13 (17)
C13A—C12A—C17A—C16A	−1.2 (3)	C13B—C12B—C17B—C16B	1.4 (3)
C11A—C12A—C17A—C16A	178.23 (16)	C11B—C12B—C17B—C16B	−177.18 (15)
C13A—C12A—C17A—N2A	175.18 (15)	C13B—C12B—C17B—N2B	−176.03 (15)
C11A—C12A—C17A—N2A	−5.34 (19)	C11B—C12B—C17B—N2B	5.40 (18)
C12A—C11A—C18A—O3A	166.16 (18)	C12B—C11B—C18B—O3B	−167.17 (16)
C10A—C11A—C18A—O3A	36.9 (2)	C10B—C11B—C18B—O3B	−36.0 (2)
C7A—C11A—C18A—O3A	−73.2 (2)	C7B—C11B—C18B—O3B	74.26 (19)
C12A—C11A—C18A—N2A	−14.86 (17)	C12B—C11B—C18B—N2B	13.48 (16)
C10A—C11A—C18A—N2A	−144.13 (14)	C10B—C11B—C18B—N2B	144.64 (13)
C7A—C11A—C18A—N2A	105.80 (15)	C7B—C11B—C18B—N2B	−105.08 (14)
C9A—C10A—C19A—C20A	−36.2 (2)	C9B—C10B—C19B—C24B	−135.80 (16)
C11A—C10A—C19A—C20A	89.18 (19)	C11B—C10B—C19B—C24B	99.90 (18)
C9A—C10A—C19A—C24A	140.47 (16)	C9B—C10B—C19B—C20B	41.4 (2)
C11A—C10A—C19A—C24A	−94.14 (18)	C11B—C10B—C19B—C20B	−82.9 (2)
C24A—C19A—C20A—C21A	1.8 (3)	C24B—C19B—C20B—C21B	−0.8 (3)
C10A—C19A—C20A—C21A	178.49 (16)	C10B—C19B—C20B—C21B	−178.00 (18)
C19A—C20A—C21A—C22A	−1.8 (3)	C19B—C20B—C21B—C22B	0.6 (3)
C20A—C21A—C22A—C23A	0.6 (3)	C20B—C21B—C22B—C23B	0.2 (4)
C21A—C22A—C23A—C24A	0.5 (3)	C21B—C22B—C23B—C24B	−0.7 (4)
C22A—C23A—C24A—C19A	−0.4 (3)	C22B—C23B—C24B—C19B	0.5 (4)
C20A—C19A—C24A—C23A	−0.7 (3)	C20B—C19B—C24B—C23B	0.2 (3)
C10A—C19A—C24A—C23A	−177.54 (17)	C10B—C19B—C24B—C23B	177.60 (19)
O2A—C9A—C25A—C26A	−120.18 (18)	O2B—C9B—C25B—C26B	146.23 (16)
C10A—C9A—C25A—C26A	125.84 (18)	C10B—C9B—C25B—C26B	−96.97 (19)
O2A—C9A—C25A—C30A	58.9 (2)	O2B—C9B—C25B—C30B	−33.8 (2)
C10A—C9A—C25A—C30A	−55.1 (2)	C10B—C9B—C25B—C30B	83.0 (2)
C30A—C25A—C26A—C27A	0.6 (3)	C30B—C25B—C26B—C27B	0.1 (3)
C9A—C25A—C26A—C27A	179.8 (2)	C9B—C25B—C26B—C27B	179.99 (17)
C25A—C26A—C27A—C28A	−0.9 (4)	C25B—C26B—C27B—C28B	0.2 (3)
C26A—C27A—C28A—C29A	0.4 (4)	C26B—C27B—C28B—C29B	−0.1 (4)
C27A—C28A—C29A—C30A	0.3 (4)	C27B—C28B—C29B—C30B	−0.4 (4)
C26A—C25A—C30A—C29A	0.1 (3)	C26B—C25B—C30B—C29B	−0.5 (3)
C9A—C25A—C30A—C29A	−179.06 (18)	C9B—C25B—C30B—C29B	179.6 (2)
C28A—C29A—C30A—C25A	−0.5 (3)	C28B—C29B—C30B—C25B	0.7 (4)
N1A—C31A—C32A—C33A	−21.3 (3)	N1B—C31B—C32B—C33B	34.0 (3)
N1A—C31A—C32A—C37A	162.68 (18)	N1B—C31B—C32B—C37B	−146.8 (2)
C37A—C32A—C33A—C34A	1.1 (3)	C37B—C32B—C33B—C34B	−0.2 (3)
C31A—C32A—C33A—C34A	−175.0 (2)	C31B—C32B—C33B—C34B	179.0 (2)
C32A—C33A—C34A—C35A	−0.4 (4)	C32B—C33B—C34B—C35B	−0.1 (3)
C33A—C34A—C35A—C36A	−0.7 (4)	C33B—C34B—C35B—C36B	0.0 (3)
C34A—C35A—C36A—C37A	1.0 (4)	C34B—C35B—C36B—C37B	0.3 (3)
C35A—C36A—C37A—C32A	−0.2 (4)	C35B—C36B—C37B—C32B	−0.6 (3)
C33A—C32A—C37A—C36A	−0.8 (3)	C33B—C32B—C37B—C36B	0.6 (3)
C31A—C32A—C37A—C36A	175.4 (2)	C31B—C32B—C37B—C36B	−178.6 (2)
O1A—C8A—N1A—C1A	−169.93 (17)	O1B—C8B—N1B—C1B	171.97 (18)
C7A—C8A—N1A—C1A	8.35 (19)	C7B—C8B—N1B—C1B	−7.84 (18)
O1A—C8A—N1A—C31A	−4.1 (3)	O1B—C8B—N1B—C31B	1.4 (3)
C7A—C8A—N1A—C31A	174.22 (15)	C7B—C8B—N1B—C31B	−178.45 (16)
C2A—C1A—N1A—C8A	173.3 (2)	C2B—C1B—N1B—C8B	−172.69 (18)
C6A—C1A—N1A—C8A	−2.8 (2)	C6B—C1B—N1B—C8B	3.8 (2)
C2A—C1A—N1A—C31A	7.7 (3)	C2B—C1B—N1B—C31B	−2.2 (3)
C6A—C1A—N1A—C31A	−168.44 (17)	C6B—C1B—N1B—C31B	174.24 (17)
C32A—C31A—N1A—C8A	109.3 (2)	C32B—C31B—N1B—C8B	−128.2 (2)
C32A—C31A—N1A—C1A	−86.6 (2)	C32B—C31B—N1B—C1B	62.4 (3)
O3A—C18A—N2A—C38A	14.7 (3)	O3B—C18B—N2B—C38B	−12.2 (3)
C11A—C18A—N2A—C38A	−164.3 (2)	C11B—C18B—N2B—C38B	167.18 (16)
O3A—C18A—N2A—C17A	−168.39 (19)	O3B—C18B—N2B—C17B	169.51 (16)
C11A—C18A—N2A—C17A	12.64 (19)	C11B—C18B—N2B—C17B	−11.14 (17)
O4A—C38A—N2A—C18A	162.4 (2)	O4B—C38B—N2B—C18B	−171.1 (2)
C39A—C38A—N2A—C18A	−16.8 (4)	C39B—C38B—N2B—C18B	8.2 (3)
O4A—C38A—N2A—C17A	−14.2 (4)	O4B—C38B—N2B—C17B	6.9 (3)
C39A—C38A—N2A—C17A	166.7 (3)	C39B—C38B—N2B—C17B	−173.77 (19)
C16A—C17A—N2A—C18A	171.40 (19)	C16B—C17B—N2B—C18B	−173.46 (17)
C12A—C17A—N2A—C18A	−4.7 (2)	C12B—C17B—N2B—C18B	3.74 (18)
C16A—C17A—N2A—C38A	−11.6 (3)	C16B—C17B—N2B—C38B	8.2 (3)
C12A—C17A—N2A—C38A	172.3 (2)	C12B—C17B—N2B—C38B	−174.61 (16)
C6A—C7A—O2A—C9A	161.66 (14)	C6B—C7B—O2B—C9B	−164.71 (13)
C8A—C7A—O2A—C9A	−86.38 (15)	C8B—C7B—O2B—C9B	82.68 (16)
C11A—C7A—O2A—C9A	33.05 (16)	C11B—C7B—O2B—C9B	−36.38 (15)
C25A—C9A—O2A—C7A	−167.77 (13)	C25B—C9B—O2B—C7B	158.62 (13)
C10A—C9A—O2A—C7A	−45.49 (15)	C10B—C9B—O2B—C7B	36.10 (16)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C5A—H5A···O3A	0.93	2.52	2.974 (3)	111
C5B—H5B···O3B	0.93	2.50	3.086 (2)	121
C9A—H9A···O1A	0.98	2.52	3.122 (2)	119
C9B—H9B···O1B	0.98	2.60	3.107 (2)	113
C10A—H10A···O3A	0.98	2.38	2.900 (2)	113
C10B—H10B···O3B	0.98	2.38	2.8883 (19)	111
C13A—H13A···O1A	0.93	2.52	2.911 (2)	106
C13B—H13B···O1B	0.93	2.53	3.033 (2)	114
C16A—H16A···O4A	0.93	2.34	2.856 (3)	115
C16B—H16B···O4B	0.93	2.29	2.830 (3)	117
C27B—H27B···O1B^i	0.93	2.46	3.308 (3)	151
C31A—H31A···O1A	0.97	2.50	2.872 (3)	103
C31B—H31D···O1B	0.97	2.51	2.896 (3)	103
C34A—H34A···O4A^ii	0.93	2.50	3.387 (4)	159
C3B—H3B···Cg1(C19A–C24A)^iii	0.93	2.99	3.472 (2)	114
C24B—H24B···Cg2(C32A–C37A)^iv	0.93	2.83	3.637 (2)	146
C39A—H39C···Cg2(C32A–C37A)^iv	0.96	2.84	3.690 (4)	148
C33A—H33A···Cg3(C12A–C17A)	0.93	2.75	3.578 (2)	149
C33B—H33B···Cg4(C12B–C17B)	0.93	2.77	3.680 (3)	165

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